Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044683/Gau-17455.inp" -scrdir="/home/scan-user-1/run/10044683/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17456. 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-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1445092.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connec tivity gfprint integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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 -0.21672 1.13003 0. C 0.69887 1.79113 0.80454 C 0.69928 -0.93793 0.80554 C -0.21654 -0.27772 0.00052 H -0.75663 1.67019 -0.77532 H -0.75622 -0.81859 -0.77446 C 1.1009 1.20625 2.14315 H 2.07429 1.61096 2.44141 H 0.38575 1.56925 2.89438 C 1.10116 -0.35193 2.14372 H 2.0747 -0.75611 2.44218 H 0.3862 -0.71463 2.89528 H 0.80475 -2.01813 0.71541 H 0.80393 2.8713 0.71363 C 2.65153 -0.26825 -0.24413 H 2.39932 -0.91847 -1.06517 C 2.65149 1.12096 -0.24451 H 2.39922 1.77077 -1.06586 C 4.29717 0.4268 1.1453 H 5.38054 0.42686 0.96664 H 4.09328 0.42702 2.22488 O 3.70869 1.57455 0.54083 O 3.7089 -0.7213 0.54131 Add virtual bond connecting atoms C15 and C3 Dist= 4.38D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H21 and H8 Dist= 4.44D+00. Add virtual bond connecting atoms H21 and H11 Dist= 4.44D+00. The following ModRedundant input section has been read: B 2 17 F B 3 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4077 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.3157 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3155 frozen, calculate D2E/DX2 analyt! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(8,21) 2.3505 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(11,21) 2.3498 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.098 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0987 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4559 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2851 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7795 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.2515 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.2192 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 98.9719 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.5326 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 93.7141 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.6643 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.2514 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.2207 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 98.9734 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.5322 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 93.7205 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.654 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4528 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7793 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2862 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4928 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6845 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.7302 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.6697 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.6642 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2801 calculate D2E/DX2 analytically ! ! A25 A(7,8,21) 123.5062 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 112.7308 calculate D2E/DX2 analytically ! ! A27 A(3,10,11) 109.4891 calculate D2E/DX2 analytically ! ! A28 A(3,10,12) 107.6875 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 111.6646 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 109.2813 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 105.6682 calculate D2E/DX2 analytically ! ! A32 A(10,11,21) 123.5333 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 88.484 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 106.8172 calculate D2E/DX2 analytically ! ! A35 A(3,15,23) 106.8777 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.1113 calculate D2E/DX2 analytically ! ! A37 A(16,15,23) 114.278 calculate D2E/DX2 analytically ! ! A38 A(17,15,23) 108.992 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 106.8162 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 88.474 calculate D2E/DX2 analytically ! ! A41 A(2,17,22) 106.8779 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.115 calculate D2E/DX2 analytically ! ! A43 A(15,17,22) 108.9939 calculate D2E/DX2 analytically ! ! A44 A(18,17,22) 114.2792 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 110.0594 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 109.7875 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 109.7874 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 109.8867 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 109.8875 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 107.3909 calculate D2E/DX2 analytically ! ! A51 A(8,21,11) 60.4762 calculate D2E/DX2 analytically ! ! A52 A(8,21,19) 104.4789 calculate D2E/DX2 analytically ! ! A53 A(11,21,19) 104.4887 calculate D2E/DX2 analytically ! ! A54 A(17,22,19) 106.884 calculate D2E/DX2 analytically ! ! A55 A(15,23,19) 106.8842 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -34.4268 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.6864 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.2446 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 159.4769 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.5901 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -100.8516 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0029 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -166.1611 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 166.1655 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0073 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 157.5625 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -88.0071 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 32.6113 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.6336 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.7968 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.5847 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 54.9254 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.3558 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -70.0257 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -56.511 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 71.9913 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) -173.0628 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.9125 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -166.5852 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,22) -51.6393 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.3948 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -49.8926 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,22) 65.0533 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 34.4305 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -159.4838 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.6803 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.5945 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.2494 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 100.8363 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -32.6114 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -157.5607 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 88.0109 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.5818 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.6325 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -66.7959 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 70.0312 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -54.9181 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.3464 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -71.9712 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 56.5309 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) 173.0809 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 166.6037 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.8942 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,23) 51.6558 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 49.9117 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.4138 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,23) -65.0362 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,21) -101.5045 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,21) 142.775 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,21) 24.0619 calculate D2E/DX2 analytically ! ! D56 D(2,7,10,3) -0.0011 calculate D2E/DX2 analytically ! ! D57 D(2,7,10,11) 123.7532 calculate D2E/DX2 analytically ! ! D58 D(2,7,10,12) -119.7067 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,3) -123.7595 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) -0.0052 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) 116.5349 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,3) 119.6995 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) -116.5463 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) -0.0061 calculate D2E/DX2 analytically ! ! D65 D(7,8,21,11) -26.016 calculate D2E/DX2 analytically ! ! D66 D(7,8,21,19) 72.6525 calculate D2E/DX2 analytically ! ! D67 D(3,10,11,21) 101.4958 calculate D2E/DX2 analytically ! ! D68 D(7,10,11,21) -24.069 calculate D2E/DX2 analytically ! ! D69 D(12,10,11,21) -142.7829 calculate D2E/DX2 analytically ! ! D70 D(10,11,21,8) 26.0208 calculate D2E/DX2 analytically ! ! D71 D(10,11,21,19) -72.631 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) -0.0098 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) -101.185 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,22) 115.128 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 101.1778 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0026 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,22) -143.6844 calculate D2E/DX2 analytically ! ! D78 D(23,15,17,2) -115.1469 calculate D2E/DX2 analytically ! ! D79 D(23,15,17,18) 143.6779 calculate D2E/DX2 analytically ! ! D80 D(23,15,17,22) -0.009 calculate D2E/DX2 analytically ! ! D81 D(3,15,23,19) -109.4408 calculate D2E/DX2 analytically ! ! D82 D(16,15,23,19) 154.4445 calculate D2E/DX2 analytically ! ! D83 D(17,15,23,19) 5.6572 calculate D2E/DX2 analytically ! ! D84 D(2,17,22,19) 109.4551 calculate D2E/DX2 analytically ! ! D85 D(15,17,22,19) -5.6429 calculate D2E/DX2 analytically ! ! D86 D(18,17,22,19) -154.4412 calculate D2E/DX2 analytically ! ! D87 D(20,19,21,8) 148.6492 calculate D2E/DX2 analytically ! ! D88 D(20,19,21,11) -148.6695 calculate D2E/DX2 analytically ! ! D89 D(22,19,21,8) 27.6295 calculate D2E/DX2 analytically ! ! D90 D(22,19,21,11) 90.3107 calculate D2E/DX2 analytically ! ! D91 D(23,19,21,8) -90.3306 calculate D2E/DX2 analytically ! ! D92 D(23,19,21,11) -27.6493 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,17) 128.3638 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,17) -110.4531 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,17) 9.0434 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,15) -128.3692 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,15) 110.4471 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,15) -9.0489 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 -0.216718 1.130031 0.000000 2 6 0 0.698868 1.791131 0.804542 3 6 0 0.699283 -0.937928 0.805539 4 6 0 -0.216542 -0.277717 0.000523 5 1 0 -0.756628 1.670195 -0.775317 6 1 0 -0.756219 -0.818587 -0.774463 7 6 0 1.100904 1.206254 2.143150 8 1 0 2.074292 1.610960 2.441408 9 1 0 0.385746 1.569250 2.894377 10 6 0 1.101156 -0.351927 2.143717 11 1 0 2.074696 -0.756106 2.442179 12 1 0 0.386203 -0.714628 2.895276 13 1 0 0.804750 -2.018127 0.715414 14 1 0 0.803934 2.871304 0.713631 15 6 0 2.651531 -0.268245 -0.244127 16 1 0 2.399321 -0.918466 -1.065174 17 6 0 2.651493 1.120962 -0.244509 18 1 0 2.399223 1.770772 -1.065859 19 6 0 4.297170 0.426802 1.145301 20 1 0 5.380542 0.426861 0.966639 21 1 0 4.093281 0.427018 2.224879 22 8 0 3.708692 1.574549 0.540829 23 8 0 3.708897 -0.721302 0.541307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386593 0.000000 3 C 2.400918 2.729059 0.000000 4 C 1.407748 2.400949 1.386602 0.000000 5 H 1.088300 2.151522 3.379510 2.165175 0.000000 6 H 2.165171 3.379521 2.151542 1.088299 2.488782 7 C 2.516948 1.515119 2.558910 2.920391 3.490432 8 H 3.382380 2.145596 3.326191 3.843558 4.285433 9 H 2.988862 2.124779 3.278337 3.485460 3.844719 10 C 2.920362 2.558891 1.515130 2.516966 4.007630 11 H 3.843479 3.326135 2.145556 3.382353 4.924999 12 H 3.485528 3.278377 2.124825 2.988944 4.524013 13 H 3.386165 3.811771 1.089071 2.140825 4.273628 14 H 2.140802 1.089072 3.811777 3.386182 2.468802 15 C 3.200254 3.025496 2.315501 2.878504 3.956673 16 H 3.489211 3.705306 2.527860 2.896379 4.092090 17 C 2.878628 2.315681 3.025352 3.200308 3.492664 18 H 2.896507 2.527849 3.705264 3.489370 3.170793 19 C 4.709717 3.863326 3.862993 4.709614 5.547583 20 H 5.723474 4.879096 4.878810 5.723387 6.499627 21 H 4.901062 3.924309 3.923879 4.900917 5.836804 22 O 3.987347 3.029108 3.929269 4.373818 4.656229 23 O 4.373888 3.929617 3.028947 3.987266 5.233896 6 7 8 9 10 6 H 0.000000 7 C 4.007662 0.000000 8 H 4.925070 1.095550 0.000000 9 H 4.523962 1.098890 1.748745 0.000000 10 C 3.490471 1.558181 2.211004 2.183168 0.000000 11 H 4.285414 2.211006 2.367066 2.909350 1.095546 12 H 3.844856 2.183181 2.909295 2.283878 1.098886 13 H 2.468857 3.538753 4.214388 4.218142 2.214527 14 H 4.273616 2.214522 2.487467 2.574078 3.538743 15 C 3.492405 3.205883 3.328170 4.284901 2.848239 16 H 3.170477 4.061239 4.335869 5.091292 3.507589 17 C 3.956666 2.848248 2.790593 3.897073 3.205709 18 H 4.092249 3.507428 3.525910 4.447265 4.061060 19 C 5.547362 3.437930 2.832545 4.434376 3.437697 20 H 6.499416 4.506321 3.808979 5.474414 4.506126 21 H 5.836543 3.093252 2.350515 3.936844 3.092920 22 O 5.233787 3.082796 2.506948 4.072000 3.616601 23 O 4.655961 3.617043 3.423706 4.671927 3.082932 11 12 13 14 15 11 H 0.000000 12 H 1.748721 0.000000 13 H 2.487404 2.574119 0.000000 14 H 4.214358 4.218173 4.889431 0.000000 15 C 2.790517 3.897027 2.719082 3.766654 0.000000 16 H 3.526084 4.447399 2.631046 4.480152 1.077272 17 C 3.327818 4.284761 3.766403 2.719412 1.389207 18 H 4.335523 5.091174 4.480071 2.631103 2.212802 19 C 2.832058 4.434066 4.284796 4.285397 2.263124 20 H 3.808575 5.474126 5.194127 5.194676 3.065392 21 H 2.349827 3.936396 4.367111 4.367861 2.942452 22 O 3.423014 4.671476 4.622843 3.185758 2.264870 23 O 2.507018 4.072040 3.185300 4.623345 1.392907 16 17 18 19 20 16 H 0.000000 17 C 2.212769 0.000000 18 H 2.689238 1.077269 0.000000 19 C 3.209015 2.263114 3.209001 0.000000 20 H 3.850435 3.065349 3.850378 1.098005 0.000000 21 H 3.937547 2.942480 3.937571 1.098663 1.800058 22 O 3.241731 1.392899 2.081984 1.424435 2.072097 23 O 2.081981 2.264850 3.241707 1.424436 2.072096 21 22 23 21 H 0.000000 22 O 2.073827 0.000000 23 O 2.073838 2.295851 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 2.109800 -0.703414 -0.726767 2 6 0 1.194214 -1.364514 0.077775 3 6 0 1.193799 1.364545 0.078772 4 6 0 2.109624 0.704334 -0.726244 5 1 0 2.649710 -1.243578 -1.502084 6 1 0 2.649301 1.245204 -1.501230 7 6 0 0.792178 -0.779637 1.416383 8 1 0 -0.181210 -1.184343 1.714641 9 1 0 1.507336 -1.142633 2.167610 10 6 0 0.791926 0.778544 1.416950 11 1 0 -0.181614 1.182723 1.715412 12 1 0 1.506879 1.141245 2.168509 13 1 0 1.088332 2.444744 -0.011353 14 1 0 1.089148 -2.444687 -0.013136 15 6 0 -0.758449 0.694862 -0.970894 16 1 0 -0.506239 1.345083 -1.791941 17 6 0 -0.758411 -0.694345 -0.971276 18 1 0 -0.506141 -1.344155 -1.792626 19 6 0 -2.404088 -0.000185 0.418534 20 1 0 -3.487460 -0.000243 0.239872 21 1 0 -2.200199 -0.000401 1.498112 22 8 0 -1.815610 -1.147932 -0.185938 23 8 0 -1.815815 1.147919 -0.185460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101061 1.0128091 0.9487292 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986943977189 -1.329260264425 -1.373390592419 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 3.986943977189 -1.329260264425 -1.373390592419 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 3.986943977189 -1.329260264425 -1.373390592419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986943977189 -1.329260264425 -1.373390592419 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256737002883 -2.578557957152 0.146973449985 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.256737002883 -2.578557957152 0.146973449985 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.256737002883 -2.578557957152 0.146973449985 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256737002883 -2.578557957152 0.146973449985 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.255953522805 2.578616153450 0.148857506940 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 2.255953522805 2.578616153450 0.148857506940 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 2.255953522805 2.578616153450 0.148857506940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.255953522805 2.578616153450 0.148857506940 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986611775500 1.330997919741 -1.372402265651 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.986611775500 1.330997919741 -1.372402265651 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.986611775500 1.330997919741 -1.372402265651 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986611775500 1.330997919741 -1.372402265651 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.007225863907 -2.350022440887 -2.838527388589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.007225863907 -2.350022440887 -2.838527388589 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006453655601 2.353093943682 -2.836913562472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.006453655601 2.353093943682 -2.836913562472 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.496999229401 -1.473300494317 2.676575969275 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.496999229401 -1.473300494317 2.676575969275 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.496999229401 -1.473300494317 2.676575969275 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.496999229401 -1.473300494317 2.676575969275 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.342437623786 -2.238083728911 3.240201906217 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.342437623786 -2.238083728911 3.240201906217 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.848451890552 -2.159263719832 4.096189262904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.848451890552 -2.159263719832 4.096189262904 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.496523450213 1.471234861218 2.677647443992 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.496523450213 1.471234861218 2.677647443992 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.496523450213 1.471234861218 2.677647443992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.496523450213 1.471234861218 2.677647443992 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.343200417191 2.235022749666 3.241658885066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.343200417191 2.235022749666 3.241658885066 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.847588918609 2.156640221217 4.097888126698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.847588918609 2.156640221217 4.097888126698 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.056650076089 4.619896461693 -0.021454060787 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 2.056650076089 4.619896461693 -0.021454060787 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.058190737672 -4.619789074174 -0.024823442482 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 2.058190737672 -4.619789074174 -0.024823442482 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.433260726249 1.313099228600 -1.834723764062 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.433260726249 1.313099228600 -1.834723764062 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.433260726249 1.313099228600 -1.834723764062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.433260726249 1.313099228600 -1.834723764062 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.956652718087 2.541838774560 -3.386277736289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.956652718087 2.541838774560 -3.386277736289 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.433189301628 -1.312121543298 -1.835445639445 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.433189301628 -1.312121543298 -1.835445639445 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.433189301628 -1.312121543298 -1.835445639445 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.433189301628 -1.312121543298 -1.835445639445 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.956468270158 -2.540084551616 -3.387572198690 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.956468270158 -2.540084551616 -3.387572198690 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.543067942453 -0.000348794850 0.790914637301 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 C19 Shell 54 SP 3 bf 142 - 145 -4.543067942453 -0.000348794850 0.790914637301 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 C19 Shell 55 SP 1 bf 146 - 149 -4.543067942453 -0.000348794850 0.790914637301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.543067942453 -0.000348794850 0.790914637301 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.590344322506 -0.000459988472 0.453292386948 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.590344322506 -0.000459988472 0.453292386948 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.157773571005 -0.000757032195 2.831021396390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.157773571005 -0.000757032195 2.831021396390 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431006005285 -2.169276457768 -0.351371897696 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.431006005285 -2.169276457768 -0.351371897696 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.431006005285 -2.169276457768 -0.351371897696 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431006005285 -2.169276457768 -0.351371897696 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431392762924 2.169253174201 -0.350468608605 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.431392762924 2.169253174201 -0.350468608605 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.431392762924 2.169253174201 -0.350468608605 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431392762924 2.169253174201 -0.350468608605 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5424451739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668987 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-02 5.03D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.41D-07 5.22D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.89D-10 1.94D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.48D-13 6.84D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.27D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 389 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 -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44354 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37329 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32857 -0.31942 -0.31707 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08380 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19269 0.19777 Alpha virt. eigenvalues -- 0.20301 0.22888 0.23613 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43217 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49139 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54654 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63630 0.66309 Alpha virt. eigenvalues -- 0.67864 0.71282 0.72292 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79879 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84213 0.85443 0.86449 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95125 1.00794 1.01438 1.02297 Alpha virt. eigenvalues -- 1.02727 1.09212 1.09922 1.11416 1.14926 Alpha virt. eigenvalues -- 1.15188 1.18948 1.20403 1.25126 1.26440 Alpha virt. eigenvalues -- 1.36730 1.37043 1.39836 1.42710 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47578 1.49205 1.52643 1.58523 Alpha virt. eigenvalues -- 1.63999 1.66108 1.72044 1.72341 1.75847 Alpha virt. eigenvalues -- 1.77091 1.79420 1.86003 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90841 1.93564 1.95824 1.97651 1.97838 Alpha virt. eigenvalues -- 1.98105 2.00055 2.01938 2.04157 2.08890 Alpha virt. eigenvalues -- 2.12026 2.14084 2.16026 2.23010 2.25489 Alpha virt. eigenvalues -- 2.26203 2.27986 2.29196 2.30963 2.31855 Alpha virt. eigenvalues -- 2.37124 2.40152 2.43442 2.44810 2.45143 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54538 2.59893 2.62742 Alpha virt. eigenvalues -- 2.64519 2.67569 2.69297 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80392 2.86687 2.87992 2.94458 Alpha virt. eigenvalues -- 3.10579 3.13121 4.00628 4.10584 4.12767 Alpha virt. eigenvalues -- 4.25199 4.26809 4.36209 4.37018 4.44859 Alpha virt. eigenvalues -- 4.48935 4.64968 4.87460 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00004 0.00019 0.00041 -0.00110 7 3PX 0.00046 0.00000 -0.00024 0.00002 0.00054 8 3PY -0.00018 0.00020 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 0.00005 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00001 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00022 17 2S -0.00015 -0.00002 0.00012 -0.00041 -0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00115 0.00002 -0.00079 0.00148 0.00369 22 3PX 0.00004 0.00012 0.00019 -0.00090 -0.00076 23 3PY 0.00049 -0.00005 -0.00067 0.00037 0.00137 24 3PZ -0.00008 -0.00022 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 28 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 29 4XZ -0.00001 0.00000 0.00003 0.00009 0.00012 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00078 0.00085 -0.00080 0.00148 -0.00369 37 3PX 0.00006 0.00011 0.00019 -0.00090 0.00076 38 3PY 0.00037 -0.00032 0.00067 -0.00037 0.00137 39 3PZ -0.00011 -0.00021 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00008 0.00004 47 2S -0.00006 0.00009 -0.00007 -0.00010 0.00006 48 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 49 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 50 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 51 3S 0.00078 -0.00088 0.00019 0.00040 0.00110 52 3PX -0.00032 0.00033 -0.00024 0.00002 -0.00054 53 3PY -0.00027 0.00000 -0.00025 0.00017 -0.00035 54 3PZ 0.00023 -0.00017 0.00019 -0.00007 0.00056 55 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 56 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 57 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 58 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 59 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 60 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 62 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 64 2S 0.00010 -0.00003 0.00012 -0.00020 0.00028 65 7 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 66 2S 0.00000 -0.00006 -0.00005 -0.00012 -0.00029 67 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 68 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 69 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 70 3S -0.00021 0.00045 0.00051 -0.00023 0.00029 71 3PX -0.00008 -0.00009 -0.00002 -0.00054 -0.00141 72 3PY -0.00020 0.00000 -0.00001 0.00019 0.00084 73 3PZ 0.00045 -0.00010 -0.00041 -0.00027 -0.00056 74 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 75 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 76 4ZZ -0.00002 -0.00002 0.00002 -0.00011 -0.00016 77 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 78 4XZ 0.00003 0.00000 -0.00003 -0.00001 -0.00003 79 4YZ 0.00000 -0.00001 0.00001 0.00004 -0.00003 80 8 H 1S 0.00010 0.00000 -0.00007 -0.00004 -0.00018 81 2S -0.00041 -0.00018 0.00010 -0.00027 -0.00023 82 9 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 83 2S -0.00012 0.00002 0.00012 0.00049 0.00083 84 10 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 85 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 86 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 87 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 88 2PZ 0.00001 -0.00003 0.00000 0.00020 -0.00027 89 3S 0.00047 0.00016 0.00051 -0.00023 -0.00029 90 3PX -0.00001 -0.00012 -0.00002 -0.00054 0.00141 91 3PY -0.00014 0.00015 0.00001 -0.00019 0.00084 92 3PZ -0.00038 0.00026 -0.00042 -0.00027 0.00056 93 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 94 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 95 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 96 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 97 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 98 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 99 11 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 100 2S 0.00016 -0.00042 0.00010 -0.00027 0.00023 101 12 H 1S 0.00001 -0.00003 0.00001 0.00005 -0.00013 102 2S 0.00010 -0.00008 0.00012 0.00049 -0.00082 103 13 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 104 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 105 14 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 106 2S 0.00010 -0.00002 -0.00025 -0.00007 0.00001 107 15 C 1S -0.00001 0.00001 -0.00012 0.70253 -0.70187 108 2S -0.00006 0.00031 -0.00038 0.03463 -0.03558 109 2PX 0.00014 -0.00023 -0.00006 -0.00041 0.00036 110 2PY -0.00004 0.00015 0.00014 0.00024 0.00010 111 2PZ -0.00011 0.00018 0.00002 0.00060 -0.00067 112 3S 0.00109 -0.00198 0.00089 -0.00717 0.01899 113 3PX -0.00075 0.00081 -0.00066 -0.00005 -0.00024 114 3PY 0.00019 -0.00062 -0.00057 -0.00047 -0.00480 115 3PZ 0.00072 -0.00065 0.00080 -0.00081 0.00265 116 4XX -0.00008 0.00010 0.00007 -0.00639 0.00611 117 4YY -0.00014 0.00005 -0.00003 -0.00645 0.00589 118 4ZZ -0.00005 0.00004 -0.00003 -0.00635 0.00604 119 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00002 120 4XZ 0.00004 -0.00006 -0.00018 -0.00019 0.00019 121 4YZ 0.00000 0.00007 0.00000 -0.00007 0.00001 122 16 H 1S 0.00001 0.00012 0.00006 -0.00026 0.00012 123 2S 0.00009 0.00008 0.00039 0.00139 -0.00070 124 17 C 1S 0.00001 0.00000 -0.00012 0.70153 0.70287 125 2S 0.00026 0.00017 -0.00038 0.03458 0.03563 126 2PX -0.00026 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3S -0.00113 -0.00263 -0.01350 0.00274 0.00000 147 3PX -0.00017 -0.00039 -0.00060 0.00136 0.00000 148 3PY 0.00105 -0.00045 0.00000 0.00000 0.00025 149 3PZ 0.00023 0.00053 -0.00001 -0.00099 0.00000 150 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 151 4YY 0.00015 0.00036 -0.00875 0.00003 0.00000 152 4ZZ 0.00004 0.00009 -0.00878 0.00002 0.00000 153 4XY -0.00012 0.00005 0.00000 0.00000 -0.00002 154 4XZ -0.00004 -0.00009 -0.00006 -0.00025 0.00000 155 4YZ 0.00015 -0.00007 0.00000 0.00000 0.00003 156 20 H 1S 0.00007 0.00016 -0.00018 -0.00007 0.00000 157 2S 0.00005 0.00012 0.00240 0.00015 0.00000 158 21 H 1S 0.00004 0.00010 -0.00007 -0.00013 0.00000 159 2S 0.00007 0.00015 0.00276 -0.00005 0.00000 160 22 O 1S 0.92171 0.36867 -0.00007 -0.00003 -0.00014 161 2S 0.02387 0.00962 0.00001 0.00009 -0.00035 162 2PX 0.00024 0.00010 0.00009 -0.00008 -0.00006 163 2PY 0.00083 0.00031 0.00000 0.00004 -0.00003 164 2PZ -0.00010 -0.00002 -0.00006 0.00006 0.00002 165 3S 0.01232 0.00472 0.00114 0.00000 0.00352 166 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72 3PY 0.27012 73 3PZ 0.28725 74 4XX 0.00505 75 4YY -0.00217 76 4ZZ -0.00062 77 4XY 0.00717 78 4XZ 0.00968 79 4YZ 0.00762 80 8 H 1S 0.53199 81 2S 0.32146 82 9 H 1S 0.52953 83 2S 0.32410 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72499 87 2PY 0.68459 88 2PZ 0.69615 89 3S 0.58935 90 3PX 0.33284 91 3PY 0.27007 92 3PZ 0.28730 93 4XX 0.00505 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00716 97 4XZ 0.00968 98 4YZ 0.00762 99 11 H 1S 0.53199 100 2S 0.32146 101 12 H 1S 0.52953 102 2S 0.32410 103 13 H 1S 0.53359 104 2S 0.34361 105 14 H 1S 0.53359 106 2S 0.34362 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59317 110 2PY 0.75712 111 2PZ 0.65426 112 3S 0.49500 113 3PX 0.25387 114 3PY 0.17399 115 3PZ 0.26760 116 4XX -0.00743 117 4YY 0.00527 118 4ZZ -0.00003 119 4XY 0.01112 120 4XZ 0.01091 121 4YZ 0.01425 122 16 H 1S 0.52970 123 2S 0.30214 124 17 C 1S 1.99219 125 2S 0.70394 126 2PX 0.59318 127 2PY 0.75706 128 2PZ 0.65432 129 3S 0.49498 130 3PX 0.25391 131 3PY 0.17397 132 3PZ 0.26758 133 4XX -0.00743 134 4YY 0.00526 135 4ZZ -0.00002 136 4XY 0.01112 137 4XZ 0.01090 138 4YZ 0.01425 139 18 H 1S 0.52970 140 2S 0.30213 141 19 C 1S 1.99193 142 2S 0.70992 143 2PX 0.72998 144 2PY 0.53058 145 2PZ 0.72496 146 3S 0.45533 147 3PX 0.24762 148 3PY 0.09849 149 3PZ 0.23704 150 4XX 0.01406 151 4YY 0.00335 152 4ZZ 0.01373 153 4XY 0.01769 154 4XZ 0.00681 155 4YZ 0.01936 156 20 H 1S 0.54013 157 2S 0.30934 158 21 H 1S 0.54161 159 2S 0.31783 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93699 163 2PY 0.96359 164 2PZ 1.01232 165 3S 1.00626 166 3PX 0.52123 167 3PY 0.55963 168 3PZ 0.56875 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00766 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89931 177 2PX 0.93697 178 2PY 0.96353 179 2PZ 1.01239 180 3S 1.00626 181 3PX 0.52122 182 3PY 0.55958 183 3PZ 0.56882 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906197 0.553433 -0.043937 0.509935 0.367128 -0.051752 2 C 0.553433 4.999258 -0.022710 -0.043942 -0.052128 0.006077 3 C -0.043937 -0.022710 4.999270 0.553407 0.006077 -0.052129 4 C 0.509935 -0.043942 0.553407 4.906226 -0.051751 0.367132 5 H 0.367128 -0.052128 0.006077 -0.051751 0.624224 -0.007408 6 H -0.051752 0.006077 -0.052129 0.367132 -0.007408 0.624225 7 C -0.023522 0.374474 -0.033023 -0.031228 0.005698 -0.000156 8 H 0.003492 -0.033813 0.001389 0.001074 -0.000199 0.000017 9 H -0.005862 -0.039438 0.002384 0.001688 -0.000050 -0.000001 10 C -0.031234 -0.033022 0.374469 -0.023515 -0.000156 0.005698 11 H 0.001074 0.001388 -0.033822 0.003493 0.000017 -0.000199 12 H 0.001688 0.002384 -0.039429 -0.005861 -0.000001 -0.000050 13 H 0.007380 0.000137 0.361913 -0.042416 -0.000145 -0.007995 14 H -0.042417 0.361914 0.000137 0.007379 -0.007996 -0.000145 15 C -0.022834 -0.006324 0.109675 -0.016909 -0.000074 0.000631 16 H 0.002106 0.001041 -0.018628 -0.004212 0.000020 0.000298 17 C -0.016883 0.109652 -0.006328 -0.022840 0.000632 -0.000074 18 H -0.004213 -0.018621 0.001041 0.002106 0.000297 0.000020 19 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 20 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 21 H -0.000061 0.000714 0.000714 -0.000062 0.000000 0.000000 22 O 0.000580 -0.010799 -0.000389 0.000474 -0.000014 0.000001 23 O 0.000474 -0.000388 -0.010802 0.000580 0.000001 -0.000014 7 8 9 10 11 12 1 C -0.023522 0.003492 -0.005862 -0.031234 0.001074 0.001688 2 C 0.374474 -0.033813 -0.039438 -0.033022 0.001388 0.002384 3 C -0.033023 0.001389 0.002384 0.374469 -0.033822 -0.039429 4 C -0.031228 0.001074 0.001688 -0.023515 0.003493 -0.005861 5 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 6 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 7 C 5.060595 0.352745 0.375817 0.333688 -0.027678 -0.034057 8 H 0.352745 0.605922 -0.042567 -0.027674 -0.012411 0.004404 9 H 0.375817 -0.042567 0.602102 -0.034059 0.004405 -0.012447 10 C 0.333688 -0.027674 -0.034059 5.060611 0.352742 0.375816 11 H -0.027678 -0.012411 0.004405 0.352742 0.605949 -0.042569 12 H -0.034057 0.004404 -0.012447 0.375816 -0.042569 0.602090 13 H 0.005215 -0.000156 -0.000112 -0.051200 -0.000665 -0.000657 14 H -0.051200 -0.000665 -0.000657 0.005215 -0.000156 -0.000112 15 C -0.014424 0.000553 0.000341 -0.004119 -0.010515 0.002065 16 H 0.000286 -0.000050 0.000003 0.000462 0.000523 -0.000059 17 C -0.004120 -0.010516 0.002064 -0.014427 0.000553 0.000342 18 H 0.000460 0.000522 -0.000059 0.000286 -0.000050 0.000003 19 C -0.000447 -0.000293 -0.000014 -0.000448 -0.000293 -0.000014 20 H 0.000065 0.000259 -0.000002 0.000066 0.000260 -0.000002 21 H 0.000523 -0.001804 0.000088 0.000523 -0.001806 0.000088 22 O -0.004507 0.013093 0.000029 0.000322 0.000124 -0.000028 23 O 0.000320 0.000124 -0.000028 -0.004507 0.013091 0.000029 13 14 15 16 17 18 1 C 0.007380 -0.042417 -0.022834 0.002106 -0.016883 -0.004213 2 C 0.000137 0.361914 -0.006324 0.001041 0.109652 -0.018621 3 C 0.361913 0.000137 0.109675 -0.018628 -0.006328 0.001041 4 C -0.042416 0.007379 -0.016909 -0.004212 -0.022840 0.002106 5 H -0.000145 -0.007996 -0.000074 0.000020 0.000632 0.000297 6 H -0.007995 -0.000145 0.000631 0.000298 -0.000074 0.000020 7 C 0.005215 -0.051200 -0.014424 0.000286 -0.004120 0.000460 8 H -0.000156 -0.000665 0.000553 -0.000050 -0.010516 0.000522 9 H -0.000112 -0.000657 0.000341 0.000003 0.002064 -0.000059 10 C -0.051200 0.005215 -0.004119 0.000462 -0.014427 0.000286 11 H -0.000665 -0.000156 -0.010515 0.000523 0.000553 -0.000050 12 H -0.000657 -0.000112 0.002065 -0.000059 0.000342 0.000003 13 H 0.613633 -0.000004 -0.008903 -0.000381 0.001100 -0.000034 14 H -0.000004 0.613641 0.001099 -0.000033 -0.008898 -0.000379 15 C -0.008903 0.001099 4.923740 0.381027 0.490224 -0.042181 16 H -0.000381 -0.000033 0.381027 0.540710 -0.042180 -0.000191 17 C 0.001100 -0.008898 0.490224 -0.042180 4.923726 0.381031 18 H -0.000034 -0.000379 -0.042181 -0.000191 0.381031 0.540692 19 C -0.000038 -0.000038 -0.058172 0.005649 -0.058175 0.005649 20 H 0.000000 0.000000 0.003984 0.000082 0.003980 0.000081 21 H 0.000009 0.000009 0.004886 -0.000394 0.004890 -0.000394 22 O -0.000011 0.000523 -0.039172 0.002500 0.230639 -0.036732 23 O 0.000524 -0.000011 0.230631 -0.036733 -0.039171 0.002500 19 20 21 22 23 1 C -0.000126 0.000006 -0.000061 0.000580 0.000474 2 C 0.000261 -0.000074 0.000714 -0.010799 -0.000388 3 C 0.000261 -0.000074 0.000714 -0.000389 -0.010802 4 C -0.000126 0.000006 -0.000062 0.000474 0.000580 5 H 0.000000 0.000000 0.000000 -0.000014 0.000001 6 H 0.000000 0.000000 0.000000 0.000001 -0.000014 7 C -0.000447 0.000065 0.000523 -0.004507 0.000320 8 H -0.000293 0.000259 -0.001804 0.013093 0.000124 9 H -0.000014 -0.000002 0.000088 0.000029 -0.000028 10 C -0.000448 0.000066 0.000523 0.000322 -0.004507 11 H -0.000293 0.000260 -0.001806 0.000124 0.013091 12 H -0.000014 -0.000002 0.000088 -0.000028 0.000029 13 H -0.000038 0.000000 0.000009 -0.000011 0.000524 14 H -0.000038 0.000000 0.000009 0.000523 -0.000011 15 C -0.058172 0.003984 0.004886 -0.039172 0.230631 16 H 0.005649 0.000082 -0.000394 0.002500 -0.036733 17 C -0.058175 0.003980 0.004890 0.230639 -0.039171 18 H 0.005649 0.000081 -0.000394 -0.036732 0.002500 19 C 4.669055 0.366218 0.360628 0.255646 0.255659 20 H 0.366218 0.618341 -0.072758 -0.035479 -0.035481 21 H 0.360628 -0.072758 0.665509 -0.050935 -0.050934 22 O 0.255646 -0.035479 -0.050935 8.190575 -0.042484 23 O 0.255659 -0.035481 -0.050934 -0.042484 8.190586 Mulliken charges: 1 1 C -0.110650 2 C -0.149473 3 C -0.149466 4 C -0.110638 5 H 0.115826 6 H 0.115823 7 C -0.285527 8 H 0.146554 9 H 0.146372 10 C -0.285536 11 H 0.146546 12 H 0.146375 13 H 0.122806 14 H 0.122795 15 C 0.074770 16 H 0.168156 17 C 0.074779 18 H 0.168164 19 C 0.199158 20 H 0.150522 21 H 0.140566 22 O -0.473957 23 O -0.473967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005177 2 C -0.026678 3 C -0.026660 4 C 0.005186 7 C 0.007400 10 C 0.007385 15 C 0.242926 17 C 0.242943 19 C 0.490246 22 O -0.473957 23 O -0.473967 APT charges: 1 1 C -0.405465 2 C -0.691075 3 C -0.691068 4 C -0.405379 5 H 0.579698 6 H 0.579666 7 C -0.855548 8 H 0.329300 9 H 0.553088 10 C -0.855497 11 H 0.329263 12 H 0.553093 13 H 0.476056 14 H 0.476115 15 C -0.405184 16 H 0.522927 17 C -0.405225 18 H 0.522936 19 C -0.600488 20 H 0.656824 21 H 0.335334 22 O -0.299679 23 O -0.299693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174233 2 C -0.214960 3 C -0.215012 4 C 0.174287 7 C 0.026841 10 C 0.026859 15 C 0.117743 17 C 0.117712 19 C 0.391670 22 O -0.299679 23 O -0.299693 Electronic spatial extent (au): = 1462.8159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2914 Y= 0.0000 Z= -0.2508 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0605 YY= -66.2573 ZZ= -61.0982 XY= 0.0006 XZ= -2.5920 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5885 YY= -1.7853 ZZ= 3.3738 XY= 0.0006 XZ= -2.5920 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3296 YYY= 0.0040 ZZZ= -4.5893 XYY= 4.5867 XXY= -0.0051 XXZ= 2.3194 XZZ= -4.2939 YZZ= -0.0010 YYZ= -4.6295 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.2886 YYYY= -454.0211 ZZZZ= -400.7878 XXXY= 0.0094 XXXZ= -25.2470 YYYX= -0.0021 YYYZ= -0.0023 ZZZX= 1.4240 ZZZY= 0.0067 XXYY= -270.2912 XXZZ= -230.4508 YYZZ= -137.0142 XXYZ= -0.0082 YYXZ= -2.4751 ZZXY= -0.0007 N-N= 6.505424451739D+02 E-N=-2.466053587370D+03 KE= 4.958567891391D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176834 29.026220 2 O -19.176829 29.026281 3 O -10.292298 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892086 6 O -10.186434 15.889941 7 O -10.186412 15.884573 8 O -10.180365 15.882765 9 O -10.180188 15.889178 10 O -10.169361 15.876086 11 O -10.168858 15.885789 12 O -1.107167 2.296506 13 O -1.013193 2.785725 14 O -0.829082 1.400538 15 O -0.765912 1.721694 16 O -0.733693 1.473746 17 O -0.728676 1.513934 18 O -0.643759 1.895229 19 O -0.614530 1.756579 20 O -0.603988 1.457156 21 O -0.584673 1.408522 22 O -0.532372 1.336103 23 O -0.511540 1.178782 24 O -0.494176 0.995997 25 O -0.470190 1.352505 26 O -0.446716 1.573906 27 O -0.443542 1.143152 28 O -0.441057 1.573671 29 O -0.405578 1.357435 30 O -0.397898 1.213003 31 O -0.389632 1.719362 32 O -0.384145 1.292159 33 O -0.373292 1.574478 34 O -0.355256 2.367412 35 O -0.348814 1.413597 36 O -0.328572 1.796555 37 O -0.319417 1.470340 38 O -0.317075 1.391278 39 O -0.286260 1.368513 40 O -0.198009 1.279507 41 O -0.185597 1.798742 42 V -0.006986 1.479526 43 V 0.010193 1.673704 44 V 0.083795 0.940083 45 V 0.112324 0.984518 46 V 0.119134 1.770829 47 V 0.122477 1.842267 48 V 0.123163 1.000011 49 V 0.135170 1.073450 50 V 0.144246 1.535454 51 V 0.145263 1.041211 52 V 0.163936 1.653262 53 V 0.171444 1.388472 54 V 0.177650 1.367744 55 V 0.192692 1.271016 56 V 0.197766 2.353217 57 V 0.203006 1.219699 58 V 0.228879 1.314520 59 V 0.236125 1.143620 60 V 0.242725 1.412663 61 V 0.249118 1.439785 62 V 0.304389 1.683465 63 V 0.313632 1.479601 64 V 0.326620 1.752234 65 V 0.370140 2.525756 66 V 0.432165 1.929611 67 V 0.473980 1.814274 68 V 0.477985 1.842625 69 V 0.491393 1.616034 70 V 0.508309 2.036524 71 V 0.523173 2.095333 72 V 0.546538 2.522634 73 V 0.547873 1.755856 74 V 0.548671 2.108078 75 V 0.568907 2.371450 76 V 0.579353 2.171955 77 V 0.607444 2.323851 78 V 0.613354 1.951037 79 V 0.618232 1.942368 80 V 0.636299 2.358814 81 V 0.663091 2.521742 82 V 0.678638 2.532056 83 V 0.712820 2.399530 84 V 0.722924 2.418424 85 V 0.740942 2.512490 86 V 0.751902 2.579546 87 V 0.775362 2.174325 88 V 0.795758 2.393929 89 V 0.798793 2.614913 90 V 0.810702 2.533205 91 V 0.828484 2.500805 92 V 0.842133 2.285623 93 V 0.854432 2.765989 94 V 0.864492 2.706530 95 V 0.880611 2.597201 96 V 0.884460 2.489078 97 V 0.885201 2.710622 98 V 0.887088 2.868689 99 V 0.898051 2.577229 100 V 0.913845 2.700561 101 V 0.937170 2.655766 102 V 0.940299 2.589397 103 V 0.951248 2.715182 104 V 1.007936 2.256217 105 V 1.014384 2.336221 106 V 1.022968 2.836323 107 V 1.027266 2.465079 108 V 1.092116 3.076024 109 V 1.099218 2.653640 110 V 1.114156 2.823744 111 V 1.149259 2.616155 112 V 1.151876 3.000185 113 V 1.189480 2.471041 114 V 1.204035 2.548093 115 V 1.251264 2.394654 116 V 1.264404 2.522651 117 V 1.367298 2.620194 118 V 1.370432 2.851849 119 V 1.398358 2.557692 120 V 1.427101 2.655583 121 V 1.432162 2.569712 122 V 1.438591 2.643532 123 V 1.475779 2.604582 124 V 1.492053 2.727433 125 V 1.526428 2.731820 126 V 1.585234 2.729023 127 V 1.639989 2.848162 128 V 1.661079 2.867783 129 V 1.720436 2.847719 130 V 1.723412 2.956085 131 V 1.758468 2.890105 132 V 1.770908 3.084010 133 V 1.794200 3.089701 134 V 1.860034 3.080414 135 V 1.877778 3.223137 136 V 1.885343 3.369056 137 V 1.908412 3.243880 138 V 1.935645 3.247699 139 V 1.958243 3.419641 140 V 1.976512 3.549680 141 V 1.978376 3.701235 142 V 1.981048 3.549715 143 V 2.000551 3.502596 144 V 2.019385 3.666100 145 V 2.041568 3.521417 146 V 2.088900 3.490943 147 V 2.120255 3.689723 148 V 2.140836 3.517863 149 V 2.160259 3.640748 150 V 2.230101 3.505909 151 V 2.254888 3.549586 152 V 2.262027 3.557688 153 V 2.279861 3.600207 154 V 2.291964 3.679627 155 V 2.309627 3.818104 156 V 2.318547 3.601872 157 V 2.371235 3.779262 158 V 2.401518 3.845009 159 V 2.434416 3.875262 160 V 2.448097 3.771465 161 V 2.451432 3.854085 162 V 2.484074 3.927496 163 V 2.522293 3.909327 164 V 2.545384 4.007308 165 V 2.598928 4.362559 166 V 2.627416 4.427887 167 V 2.645193 4.262213 168 V 2.675687 4.223178 169 V 2.692972 4.304490 170 V 2.694419 4.369069 171 V 2.736158 4.291615 172 V 2.765947 4.303100 173 V 2.803919 4.577649 174 V 2.866866 4.485910 175 V 2.879922 4.651887 176 V 2.944577 4.768145 177 V 3.105792 4.916522 178 V 3.131212 4.838832 179 V 4.006279 10.862668 180 V 4.105835 10.794549 181 V 4.127671 10.147705 182 V 4.251994 10.394586 183 V 4.268091 10.250105 184 V 4.362088 10.479466 185 V 4.370178 10.258937 186 V 4.448587 10.340561 187 V 4.489349 10.367759 188 V 4.649679 10.705304 189 V 4.874605 11.552955 Total kinetic energy from orbitals= 4.958567891391D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.004 0.006 180.115 -8.207 0.014 127.237 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 -0.000010050 0.000001225 -0.000003365 2 6 -0.000001699 -0.000001142 0.000007629 3 6 -0.000001815 -0.000000231 0.000003292 4 6 0.000001766 0.000000791 -0.000001529 5 1 0.000002149 -0.000000988 -0.000001780 6 1 -0.000001113 -0.000000334 0.000001519 7 6 -0.000004093 -0.000002342 0.000005828 8 1 -0.000003147 0.000000724 -0.000001032 9 1 0.000001408 -0.000001506 0.000000555 10 6 0.000002399 -0.000001478 -0.000000978 11 1 -0.000001653 -0.000000900 0.000002688 12 1 -0.000002800 0.000001292 -0.000001770 13 1 0.000003401 0.000000082 -0.000001489 14 1 0.000008538 -0.000000907 -0.000003716 15 6 0.000004162 -0.000005160 0.000002674 16 1 -0.000002365 -0.000000733 0.000000077 17 6 -0.000004227 0.000016213 0.000005828 18 1 -0.000001785 -0.000000257 -0.000000824 19 6 0.000003724 -0.000001556 -0.000006064 20 1 -0.000000645 -0.000000845 -0.000000713 21 1 -0.000001692 0.000000690 -0.000000314 22 8 0.000005153 0.000001962 -0.000008858 23 8 0.000004386 -0.000004599 0.000002342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016213 RMS 0.000003814 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009834 RMS 0.000001769 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 --- 0.00085 0.00147 0.00217 0.00483 0.01272 Eigenvalues --- 0.01368 0.01401 0.01495 0.01510 0.01614 Eigenvalues --- 0.01883 0.01903 0.02137 0.02249 0.02443 Eigenvalues --- 0.03047 0.03146 0.03351 0.03648 0.04145 Eigenvalues --- 0.04423 0.04595 0.04836 0.05183 0.05241 Eigenvalues --- 0.05736 0.05910 0.06108 0.06571 0.07154 Eigenvalues --- 0.08886 0.09283 0.11118 0.11839 0.12108 Eigenvalues --- 0.12455 0.15472 0.16302 0.18369 0.18496 Eigenvalues --- 0.23296 0.24263 0.26890 0.27532 0.29481 Eigenvalues --- 0.30156 0.30713 0.32182 0.32446 0.32886 Eigenvalues --- 0.34436 0.35303 0.35324 0.35469 0.35517 Eigenvalues --- 0.36576 0.38192 0.38357 0.41312 0.41405 Eigenvalues --- 0.437891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D94 D97 D95 1 0.46191 0.46054 -0.22987 0.22985 -0.22576 D98 D93 D96 A53 A52 1 0.22573 -0.22131 0.22128 -0.16331 -0.16329 RFO step: Lambda0=8.468625315D-04 Lambda=-2.51276604D-08. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.02279220 RMS(Int)= 0.00102026 Iteration 2 RMS(Cart)= 0.00084987 RMS(Int)= 0.00067631 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00067631 Iteration 1 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62028 0.00001 0.00000 -0.00062 -0.00042 2.61986 R2 2.66026 0.00000 0.00000 0.00039 0.00081 2.66107 R3 2.05659 0.00000 0.00000 0.00001 0.00001 2.05659 R4 2.86316 0.00000 0.00000 -0.00054 -0.00106 2.86210 R5 2.05805 0.00000 0.00000 0.00013 0.00013 2.05818 R6 4.37600 0.00000 0.00000 0.00000 0.00000 4.37600 R7 2.62030 0.00000 0.00000 -0.00062 -0.00042 2.61988 R8 2.86318 0.00000 0.00000 -0.00054 -0.00106 2.86212 R9 2.05805 0.00000 0.00000 0.00013 0.00013 2.05818 R10 4.37566 0.00000 0.00000 0.00000 0.00000 4.37566 R11 2.05659 0.00000 0.00000 0.00001 0.00001 2.05659 R12 2.07029 0.00000 0.00000 -0.00021 -0.00125 2.06904 R13 2.07660 0.00000 0.00000 -0.00008 -0.00008 2.07652 R14 2.94454 0.00000 0.00000 -0.00034 -0.00235 2.94219 R15 4.44183 0.00000 0.00000 0.19396 0.19469 4.63652 R16 2.07028 0.00000 0.00000 -0.00021 -0.00124 2.06904 R17 2.07659 0.00000 0.00000 -0.00008 -0.00008 2.07652 R18 4.44053 0.00000 0.00000 0.19339 0.19412 4.63465 R19 2.03575 0.00000 0.00000 0.00013 0.00013 2.03588 R20 2.62522 0.00001 0.00000 -0.00255 -0.00266 2.62256 R21 2.63221 0.00000 0.00000 -0.00035 0.00016 2.63237 R22 2.03574 0.00000 0.00000 0.00013 0.00013 2.03587 R23 2.63220 0.00000 0.00000 -0.00034 0.00017 2.63236 R24 2.07493 0.00000 0.00000 0.00315 0.00315 2.07808 R25 2.07617 0.00001 0.00000 -0.00128 -0.00042 2.07575 R26 2.69179 0.00000 0.00000 0.00071 0.00087 2.69266 R27 2.69179 0.00000 0.00000 0.00072 0.00087 2.69266 A1 2.06745 0.00000 0.00000 0.00001 -0.00018 2.06727 A2 2.09937 0.00000 0.00000 -0.00002 0.00007 2.09944 A3 2.09055 0.00000 0.00000 0.00004 0.00013 2.09068 A4 2.09878 0.00000 0.00000 0.00138 0.00118 2.09996 A5 2.08077 0.00000 0.00000 -0.00029 -0.00020 2.08057 A6 1.72739 0.00000 0.00000 0.00169 0.00219 1.72958 A7 2.01642 0.00000 0.00000 0.00003 0.00020 2.01662 A8 1.63562 0.00000 0.00000 -0.00476 -0.00534 1.63028 A9 1.73947 0.00000 0.00000 0.00044 0.00033 1.73981 A10 2.09878 0.00000 0.00000 0.00140 0.00120 2.09998 A11 2.08079 0.00000 0.00000 -0.00030 -0.00020 2.08059 A12 1.72741 0.00000 0.00000 0.00168 0.00218 1.72960 A13 2.01642 0.00000 0.00000 0.00002 0.00019 2.01661 A14 1.63573 0.00000 0.00000 -0.00478 -0.00536 1.63037 A15 1.73929 0.00000 0.00000 0.00044 0.00033 1.73963 A16 2.06739 0.00000 0.00000 0.00001 -0.00017 2.06722 A17 2.09054 0.00000 0.00000 0.00004 0.00013 2.09067 A18 2.09939 0.00000 0.00000 -0.00003 0.00006 2.09945 A19 1.91101 0.00000 0.00000 -0.00033 -0.00022 1.91079 A20 1.87945 0.00000 0.00000 -0.00004 0.00007 1.87952 A21 1.96751 0.00000 0.00000 0.00012 0.00053 1.96804 A22 1.84428 0.00000 0.00000 0.00041 0.00084 1.84512 A23 1.94891 0.00000 0.00000 -0.00115 -0.00196 1.94695 A24 1.90730 0.00000 0.00000 0.00105 0.00084 1.90814 A25 2.15559 0.00000 0.00000 0.02714 0.02718 2.18277 A26 1.96752 0.00000 0.00000 0.00012 0.00053 1.96805 A27 1.91094 0.00000 0.00000 -0.00034 -0.00023 1.91072 A28 1.87950 0.00000 0.00000 -0.00002 0.00008 1.87958 A29 1.94891 0.00000 0.00000 -0.00115 -0.00195 1.94696 A30 1.90732 0.00000 0.00000 0.00105 0.00084 1.90816 A31 1.84426 0.00000 0.00000 0.00041 0.00083 1.84509 A32 2.15606 0.00000 0.00000 0.02737 0.02741 2.18347 A33 1.54434 0.00000 0.00000 0.00018 0.00010 1.54444 A34 1.86431 0.00000 0.00000 0.00028 0.00026 1.86458 A35 1.86537 0.00000 0.00000 -0.01238 -0.01199 1.85338 A36 2.21851 0.00000 0.00000 0.00113 0.00129 2.21980 A37 1.99453 0.00000 0.00000 0.00356 0.00373 1.99826 A38 1.90227 0.00000 0.00000 0.00188 0.00139 1.90366 A39 1.86430 0.00000 0.00000 0.00029 0.00028 1.86457 A40 1.54416 0.00000 0.00000 0.00016 0.00008 1.54424 A41 1.86537 0.00000 0.00000 -0.01234 -0.01196 1.85341 A42 2.21858 0.00000 0.00000 0.00113 0.00128 2.21986 A43 1.90230 0.00000 0.00000 0.00187 0.00138 1.90368 A44 1.99455 0.00000 0.00000 0.00356 0.00373 1.99828 A45 1.92090 0.00000 0.00000 -0.00277 -0.00347 1.91743 A46 1.91615 0.00000 0.00000 -0.00008 0.00009 1.91624 A47 1.91615 0.00000 0.00000 -0.00008 0.00009 1.91624 A48 1.91788 0.00000 0.00000 -0.00016 0.00080 1.91868 A49 1.91790 0.00000 0.00000 -0.00017 0.00079 1.91869 A50 1.87432 0.00000 0.00000 0.00340 0.00183 1.87616 A51 1.05551 0.00000 0.00000 -0.05212 -0.05121 1.00430 A52 1.82350 0.00000 0.00000 -0.06857 -0.06968 1.75382 A53 1.82367 0.00000 0.00000 -0.06857 -0.06969 1.75398 A54 1.86548 0.00000 0.00000 0.00540 0.00397 1.86945 A55 1.86548 0.00000 0.00000 0.00540 0.00397 1.86945 D1 -0.60086 0.00000 0.00000 0.00277 0.00296 -0.59790 D2 2.99649 0.00000 0.00000 0.00002 0.00000 2.99649 D3 1.13873 0.00000 0.00000 -0.00147 -0.00172 1.13702 D4 2.78340 0.00000 0.00000 0.00264 0.00285 2.78624 D5 0.09757 0.00000 0.00000 -0.00012 -0.00011 0.09745 D6 -1.76019 0.00000 0.00000 -0.00161 -0.00183 -1.76202 D7 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D8 -2.90006 0.00000 0.00000 -0.00014 -0.00012 -2.90017 D9 2.90013 0.00000 0.00000 0.00011 0.00008 2.90022 D10 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D11 2.74998 0.00000 0.00000 -0.00416 -0.00483 2.74515 D12 -1.53601 0.00000 0.00000 -0.00386 -0.00392 -1.53993 D13 0.56917 0.00000 0.00000 -0.00250 -0.00250 0.56668 D14 -0.83136 0.00000 0.00000 -0.00161 -0.00209 -0.83345 D15 1.16582 0.00000 0.00000 -0.00130 -0.00117 1.16465 D16 -3.01217 0.00000 0.00000 0.00006 0.00025 -3.01192 D17 0.95863 0.00000 0.00000 -0.00350 -0.00437 0.95426 D18 2.95582 0.00000 0.00000 -0.00320 -0.00345 2.95236 D19 -1.22218 0.00000 0.00000 -0.00184 -0.00203 -1.22421 D20 -0.98630 0.00000 0.00000 0.00096 0.00099 -0.98532 D21 1.25649 0.00000 0.00000 0.00228 0.00244 1.25892 D22 -3.02052 0.00000 0.00000 0.00469 0.00507 -3.01545 D23 1.13294 0.00000 0.00000 0.00160 0.00137 1.13431 D24 -2.90746 0.00000 0.00000 0.00292 0.00282 -2.90464 D25 -0.90128 0.00000 0.00000 0.00533 0.00545 -0.89582 D26 -3.11358 0.00000 0.00000 0.00064 0.00044 -3.11314 D27 -0.87079 0.00000 0.00000 0.00196 0.00189 -0.86890 D28 1.13539 0.00000 0.00000 0.00437 0.00452 1.13992 D29 0.60093 0.00000 0.00000 -0.00279 -0.00297 0.59795 D30 -2.78352 0.00000 0.00000 -0.00266 -0.00287 -2.78639 D31 -2.99639 0.00000 0.00000 -0.00001 0.00002 -2.99637 D32 -0.09764 0.00000 0.00000 0.00012 0.00012 -0.09752 D33 -1.13882 0.00000 0.00000 0.00148 0.00173 -1.13709 D34 1.75993 0.00000 0.00000 0.00161 0.00183 1.76175 D35 -0.56918 0.00000 0.00000 0.00264 0.00264 -0.56654 D36 -2.74995 0.00000 0.00000 0.00431 0.00498 -2.74498 D37 1.53608 0.00000 0.00000 0.00401 0.00407 1.54015 D38 3.01212 0.00000 0.00000 0.00005 -0.00014 3.01198 D39 0.83134 0.00000 0.00000 0.00172 0.00220 0.83354 D40 -1.16581 0.00000 0.00000 0.00142 0.00130 -1.16451 D41 1.22228 0.00000 0.00000 0.00196 0.00215 1.22443 D42 -0.95850 0.00000 0.00000 0.00362 0.00449 -0.95401 D43 -2.95565 0.00000 0.00000 0.00333 0.00359 -2.95207 D44 -1.25613 0.00000 0.00000 -0.00219 -0.00235 -1.25848 D45 0.98665 0.00000 0.00000 -0.00086 -0.00088 0.98577 D46 3.02083 0.00000 0.00000 -0.00461 -0.00498 3.01585 D47 2.90778 0.00000 0.00000 -0.00284 -0.00274 2.90504 D48 -1.13262 0.00000 0.00000 -0.00151 -0.00128 -1.13390 D49 0.90156 0.00000 0.00000 -0.00526 -0.00538 0.89619 D50 0.87112 0.00000 0.00000 -0.00187 -0.00180 0.86932 D51 3.11391 0.00000 0.00000 -0.00054 -0.00034 3.11357 D52 -1.13510 0.00000 0.00000 -0.00429 -0.00444 -1.13953 D53 -1.77159 0.00000 0.00000 0.00810 0.00886 -1.76273 D54 2.49189 0.00000 0.00000 0.00808 0.00844 2.50033 D55 0.41996 0.00000 0.00000 0.00718 0.00797 0.42793 D56 -0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00011 D57 2.15990 0.00000 0.00000 -0.00133 -0.00150 2.15840 D58 -2.08928 0.00000 0.00000 -0.00086 -0.00111 -2.09039 D59 -2.16001 0.00000 0.00000 0.00114 0.00130 -2.15871 D60 -0.00009 0.00000 0.00000 -0.00010 -0.00011 -0.00020 D61 2.03392 0.00000 0.00000 0.00037 0.00028 2.03420 D62 2.08915 0.00000 0.00000 0.00065 0.00091 2.09006 D63 -2.03412 0.00000 0.00000 -0.00059 -0.00050 -2.03462 D64 -0.00011 0.00000 0.00000 -0.00011 -0.00011 -0.00022 D65 -0.45406 0.00000 0.00000 -0.00064 -0.00191 -0.45597 D66 1.26803 0.00000 0.00000 -0.05288 -0.05120 1.21683 D67 1.77144 0.00000 0.00000 -0.00807 -0.00883 1.76261 D68 -0.42008 0.00000 0.00000 -0.00714 -0.00794 -0.42802 D69 -2.49203 0.00000 0.00000 -0.00804 -0.00840 -2.50043 D70 0.45415 0.00000 0.00000 0.00064 0.00191 0.45606 D71 -1.26765 0.00000 0.00000 0.05289 0.05121 -1.21644 D72 -0.00017 0.00000 0.00000 -0.00006 -0.00006 -0.00023 D73 -1.76601 0.00000 0.00000 -0.00103 -0.00098 -1.76699 D74 2.00936 0.00000 0.00000 -0.01339 -0.01319 1.99618 D75 1.76589 0.00000 0.00000 0.00094 0.00089 1.76677 D76 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D77 -2.50777 0.00000 0.00000 -0.01240 -0.01224 -2.52001 D78 -2.00969 0.00000 0.00000 0.01332 0.01311 -1.99658 D79 2.50765 0.00000 0.00000 0.01234 0.01219 2.51984 D80 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00017 D81 -1.91010 0.00000 0.00000 -0.05385 -0.05381 -1.96391 D82 2.69556 0.00000 0.00000 -0.04931 -0.04938 2.64619 D83 0.09874 0.00000 0.00000 -0.05906 -0.05904 0.03969 D84 1.91035 0.00000 0.00000 0.05391 0.05386 1.96421 D85 -0.09849 0.00000 0.00000 0.05908 0.05907 -0.03942 D86 -2.69551 0.00000 0.00000 0.04935 0.04942 -2.64608 D87 2.59442 0.00000 0.00000 0.03797 0.03545 2.62986 D88 -2.59477 0.00000 0.00000 -0.03805 -0.03553 -2.63030 D89 0.48223 0.00000 0.00000 0.03995 0.03704 0.51927 D90 1.57622 0.00000 0.00000 -0.03608 -0.03393 1.54229 D91 -1.57657 0.00000 0.00000 0.03599 0.03384 -1.54273 D92 -0.48257 0.00000 0.00000 -0.04004 -0.03713 -0.51971 D93 2.24037 0.00000 0.00000 -0.09293 -0.09341 2.14696 D94 -1.92777 0.00000 0.00000 -0.09652 -0.09714 -2.02491 D95 0.15784 0.00000 0.00000 -0.09480 -0.09464 0.06319 D96 -2.24047 0.00000 0.00000 0.09292 0.09340 -2.14707 D97 1.92767 0.00000 0.00000 0.09652 0.09714 2.02480 D98 -0.15793 0.00000 0.00000 0.09479 0.09463 -0.06330 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.202142 0.001800 NO RMS Displacement 0.022768 0.001200 NO Predicted change in Energy= 7.488124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220451 1.130240 -0.007789 2 6 0 0.689949 1.791036 0.802486 3 6 0 0.690384 -0.937814 0.803513 4 6 0 -0.220273 -0.277938 -0.007238 5 1 0 -0.755473 1.670511 -0.786416 6 1 0 -0.755070 -0.818946 -0.785508 7 6 0 1.087245 1.205659 2.141654 8 1 0 2.060182 1.608181 2.441907 9 1 0 0.370512 1.569471 2.890923 10 6 0 1.087580 -0.351279 2.142217 11 1 0 2.060744 -0.753177 2.442567 12 1 0 0.371175 -0.714879 2.891896 13 1 0 0.796429 -2.018080 0.714029 14 1 0 0.795586 2.871275 0.712191 15 6 0 2.652000 -0.267527 -0.228147 16 1 0 2.408304 -0.918866 -1.050968 17 6 0 2.651977 1.120270 -0.228484 18 1 0 2.408265 1.771253 -1.051577 19 6 0 4.321625 0.426747 1.139011 20 1 0 5.390838 0.426790 0.881988 21 1 0 4.200249 0.426926 2.230724 22 8 0 3.690949 1.575668 0.579949 23 8 0 3.691140 -0.722469 0.580334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386371 0.000000 3 C 2.400974 2.728850 0.000000 4 C 1.408177 2.401002 1.386381 0.000000 5 H 1.088302 2.151368 3.379606 2.165642 0.000000 6 H 2.165638 3.379617 2.151385 1.088302 2.489457 7 C 2.517113 1.514556 2.557850 2.920343 3.490744 8 H 3.380935 2.144452 3.323066 3.841384 4.284141 9 H 2.990768 2.124312 3.278121 3.487304 3.847191 10 C 2.920336 2.557831 1.514568 2.517145 4.007664 11 H 3.841269 3.322944 2.144405 3.380893 4.922567 12 H 3.487500 3.278240 2.124367 2.990938 4.526522 13 H 3.386293 3.811630 1.089141 2.140562 4.273808 14 H 2.140538 1.089141 3.811635 3.386309 2.468489 15 C 3.202075 3.024819 2.315501 2.880775 3.959612 16 H 3.492479 3.705618 2.527985 2.899928 4.096870 17 C 2.880911 2.315681 3.024661 3.202149 3.496393 18 H 2.900093 2.527954 3.705607 3.492713 3.176428 19 C 4.737141 3.894047 3.893648 4.737015 5.570560 20 H 5.724780 4.895492 4.895158 5.724678 6.489033 21 H 5.004815 4.027762 4.027232 5.004631 5.933702 22 O 3.980313 3.016937 3.920582 4.367872 4.652593 23 O 4.367947 3.920995 3.016740 3.980202 5.231321 6 7 8 9 10 6 H 0.000000 7 C 4.007671 0.000000 8 H 4.922682 1.094890 0.000000 9 H 4.526325 1.098849 1.748742 0.000000 10 C 3.490794 1.556938 2.207997 2.182665 0.000000 11 H 4.284110 2.208005 2.361358 2.907336 1.094888 12 H 3.847409 2.182678 2.907205 2.284350 1.098845 13 H 2.468538 3.537680 4.210986 4.217914 2.214208 14 H 4.273800 2.214206 2.487273 2.573374 3.537667 15 C 3.496118 3.199171 3.316280 4.278826 2.841311 16 H 3.176065 4.056062 4.325197 5.087526 3.501842 17 C 3.959647 2.841343 2.778356 3.890702 3.198908 18 H 4.097147 3.501674 3.514567 4.442574 4.055820 19 C 5.570310 3.474653 2.864864 4.470605 3.474305 20 H 6.488804 4.551298 3.862939 5.526772 4.550999 21 H 5.933383 3.210165 2.453538 4.050699 3.209696 22 O 5.231227 3.058612 2.475348 4.045485 3.596017 23 O 4.652270 3.596619 3.399618 4.649557 3.058723 11 12 13 14 15 11 H 0.000000 12 H 1.748716 0.000000 13 H 2.487231 2.573379 0.000000 14 H 4.210876 4.218025 4.889355 0.000000 15 C 2.778156 3.890624 2.719425 3.765977 0.000000 16 H 3.514689 4.442711 2.630899 4.480486 1.077341 17 C 3.315700 4.278621 3.765717 2.719756 1.387797 18 H 4.324646 5.087393 4.480449 2.630904 2.212255 19 C 2.864098 4.470120 4.311009 4.311710 2.266889 20 H 3.862286 5.526314 5.207129 5.207751 3.035739 21 H 2.452550 4.050022 4.456950 4.457860 2.987538 22 O 3.398592 4.648936 4.616410 3.174778 2.264906 23 O 2.475287 4.045435 3.174246 4.616991 1.392992 16 17 18 19 20 16 H 0.000000 17 C 2.212223 0.000000 18 H 2.690119 1.077339 0.000000 19 C 3.204291 2.266879 3.204266 0.000000 20 H 3.800345 3.035691 3.800263 1.099671 0.000000 21 H 3.973880 2.987570 3.973905 1.098439 1.799052 22 O 3.244652 1.392987 2.084565 1.424893 2.073829 23 O 2.084559 2.264891 3.244619 1.424896 2.073828 21 22 23 21 H 0.000000 22 O 2.074621 0.000000 23 O 2.074629 2.298136 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 2.114808 -0.703537 -0.724329 2 6 0 1.197880 -1.364400 0.078497 3 6 0 1.197379 1.364449 0.079681 4 6 0 2.114596 0.704640 -0.723697 5 1 0 2.656138 -1.243751 -1.498624 6 1 0 2.655675 1.245705 -1.497572 7 6 0 0.789725 -0.779111 1.414433 8 1 0 -0.185608 -1.181671 1.706761 9 1 0 1.500365 -1.142952 2.169469 10 6 0 0.789352 0.777827 1.415085 11 1 0 -0.186225 1.179687 1.707556 12 1 0 1.499645 1.141398 2.170571 13 1 0 1.092041 2.444718 -0.010597 14 1 0 1.093002 -2.444636 -0.012716 15 6 0 -0.755791 0.694183 -0.967894 16 1 0 -0.505444 1.345575 -1.788673 17 6 0 -0.755736 -0.693614 -0.968312 18 1 0 -0.505343 -1.344544 -1.789440 19 6 0 -2.436434 -0.000207 0.385637 20 1 0 -3.503527 -0.000257 0.119952 21 1 0 -2.323917 -0.000447 1.478298 22 8 0 -1.801221 -1.149081 -0.168359 23 8 0 -1.801464 1.149055 -0.167840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9174415 1.0119651 0.9460900 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 650.5252862885 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= 0.999999 -0.000028 0.001723 -0.000009 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488609702 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104762 -0.000083711 0.000032964 2 6 -0.000433125 0.000120036 0.000024431 3 6 -0.000433221 -0.000121377 0.000020691 4 6 0.000116441 0.000085733 0.000034821 5 1 0.000003358 -0.000009050 -0.000000273 6 1 0.000000107 0.000007725 0.000002966 7 6 -0.000292841 0.000223376 0.000120117 8 1 0.000377189 0.000201336 0.000077153 9 1 0.000003823 0.000057676 -0.000000103 10 6 -0.000285504 -0.000227662 0.000113255 11 1 0.000377431 -0.000201329 0.000081013 12 1 -0.000000501 -0.000057839 -0.000002631 13 1 -0.000007235 0.000003422 -0.000004166 14 1 -0.000002187 -0.000004238 -0.000006251 15 6 0.000391257 -0.000028970 -0.000148379 16 1 -0.000011254 -0.000013455 0.000009672 17 6 0.000382606 0.000040006 -0.000144948 18 1 -0.000010759 0.000012407 0.000008774 19 6 0.000033024 -0.000001442 -0.000062819 20 1 -0.000018267 -0.000000861 -0.000046037 21 1 -0.000566655 0.000000960 -0.000389457 22 8 0.000136274 -0.000009941 0.000134133 23 8 0.000135275 0.000007199 0.000145073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566655 RMS 0.000171532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392970 RMS 0.000081075 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 --- 0.00055 0.00146 0.00218 0.00482 0.01272 Eigenvalues --- 0.01368 0.01401 0.01494 0.01508 0.01613 Eigenvalues --- 0.01883 0.01904 0.02136 0.02249 0.02442 Eigenvalues --- 0.03046 0.03147 0.03352 0.03648 0.04144 Eigenvalues --- 0.04421 0.04594 0.04832 0.05183 0.05240 Eigenvalues --- 0.05735 0.05906 0.06115 0.06573 0.07153 Eigenvalues --- 0.08885 0.09283 0.11120 0.11839 0.12115 Eigenvalues --- 0.12453 0.15467 0.16294 0.18344 0.18471 Eigenvalues --- 0.23278 0.24258 0.26876 0.27526 0.29483 Eigenvalues --- 0.30138 0.30666 0.32187 0.32446 0.32885 Eigenvalues --- 0.34448 0.35303 0.35324 0.35469 0.35518 Eigenvalues --- 0.36575 0.38192 0.38357 0.41309 0.41387 Eigenvalues --- 0.437871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D94 D97 D95 1 0.46757 0.46621 -0.23020 0.23019 -0.22816 D98 D93 D96 A53 A52 1 0.22814 -0.22469 0.22466 -0.16103 -0.16100 RFO step: Lambda0=6.332612089D-04 Lambda=-6.67886913D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.152 Iteration 1 RMS(Cart)= 0.02272052 RMS(Int)= 0.00093558 Iteration 2 RMS(Cart)= 0.00081857 RMS(Int)= 0.00058212 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00058212 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61986 -0.00005 0.00000 -0.00042 -0.00024 2.61962 R2 2.66107 -0.00001 0.00000 0.00071 0.00109 2.66216 R3 2.05659 -0.00001 0.00000 0.00001 0.00001 2.05660 R4 2.86210 0.00007 0.00000 -0.00094 -0.00140 2.86070 R5 2.05818 0.00000 0.00000 0.00012 0.00012 2.05830 R6 4.37600 0.00039 0.00000 0.00000 0.00000 4.37600 R7 2.61988 -0.00006 0.00000 -0.00042 -0.00024 2.61964 R8 2.86212 0.00007 0.00000 -0.00094 -0.00140 2.86072 R9 2.05818 0.00000 0.00000 0.00013 0.00013 2.05830 R10 4.37566 0.00039 0.00000 0.00000 0.00000 4.37566 R11 2.05659 -0.00001 0.00000 0.00001 0.00001 2.05660 R12 2.06904 0.00027 0.00000 -0.00098 -0.00189 2.06715 R13 2.07652 0.00002 0.00000 -0.00008 -0.00008 2.07644 R14 2.94219 0.00036 0.00000 -0.00196 -0.00361 2.93858 R15 4.63652 -0.00005 0.00000 0.19544 0.19591 4.83243 R16 2.06904 0.00027 0.00000 -0.00098 -0.00188 2.06715 R17 2.07652 0.00002 0.00000 -0.00008 -0.00008 2.07643 R18 4.63465 -0.00005 0.00000 0.19506 0.19553 4.83018 R19 2.03588 0.00000 0.00000 0.00015 0.00015 2.03603 R20 2.62256 0.00011 0.00000 -0.00222 -0.00229 2.62027 R21 2.63237 -0.00003 0.00000 0.00052 0.00100 2.63338 R22 2.03587 0.00000 0.00000 0.00015 0.00015 2.03602 R23 2.63236 -0.00004 0.00000 0.00052 0.00101 2.63338 R24 2.07808 -0.00001 0.00000 0.00306 0.00306 2.08113 R25 2.07575 -0.00017 0.00000 -0.00095 -0.00022 2.07553 R26 2.69266 -0.00013 0.00000 0.00053 0.00066 2.69332 R27 2.69266 -0.00013 0.00000 0.00053 0.00066 2.69333 A1 2.06727 0.00005 0.00000 -0.00016 -0.00032 2.06695 A2 2.09944 -0.00002 0.00000 0.00007 0.00015 2.09958 A3 2.09068 -0.00003 0.00000 0.00009 0.00017 2.09085 A4 2.09996 0.00000 0.00000 0.00111 0.00094 2.10091 A5 2.08057 0.00003 0.00000 -0.00021 -0.00013 2.08044 A6 1.72958 -0.00002 0.00000 0.00163 0.00207 1.73165 A7 2.01662 -0.00002 0.00000 0.00018 0.00031 2.01694 A8 1.63028 0.00001 0.00000 -0.00443 -0.00494 1.62534 A9 1.73981 -0.00002 0.00000 0.00024 0.00015 1.73996 A10 2.09998 0.00000 0.00000 0.00112 0.00096 2.10094 A11 2.08059 0.00003 0.00000 -0.00022 -0.00013 2.08046 A12 1.72960 -0.00002 0.00000 0.00163 0.00206 1.73166 A13 2.01661 -0.00002 0.00000 0.00018 0.00031 2.01692 A14 1.63037 0.00001 0.00000 -0.00446 -0.00496 1.62541 A15 1.73963 -0.00002 0.00000 0.00026 0.00017 1.73980 A16 2.06722 0.00006 0.00000 -0.00015 -0.00031 2.06691 A17 2.09067 -0.00003 0.00000 0.00010 0.00017 2.09084 A18 2.09945 -0.00002 0.00000 0.00006 0.00014 2.09959 A19 1.91079 -0.00005 0.00000 -0.00029 -0.00030 1.91049 A20 1.87952 0.00004 0.00000 -0.00001 0.00012 1.87964 A21 1.96804 -0.00004 0.00000 0.00043 0.00078 1.96882 A22 1.84512 0.00002 0.00000 0.00097 0.00135 1.84647 A23 1.94695 0.00004 0.00000 -0.00193 -0.00255 1.94440 A24 1.90814 0.00001 0.00000 0.00094 0.00074 1.90888 A25 2.18277 -0.00015 0.00000 0.02441 0.02421 2.20698 A26 1.96805 -0.00004 0.00000 0.00043 0.00078 1.96883 A27 1.91072 -0.00005 0.00000 -0.00030 -0.00031 1.91041 A28 1.87958 0.00003 0.00000 -0.00001 0.00012 1.87971 A29 1.94696 0.00003 0.00000 -0.00193 -0.00254 1.94442 A30 1.90816 0.00001 0.00000 0.00094 0.00074 1.90889 A31 1.84509 0.00002 0.00000 0.00097 0.00134 1.84643 A32 2.18347 -0.00015 0.00000 0.02457 0.02438 2.20785 A33 1.54444 0.00000 0.00000 -0.00002 -0.00010 1.54434 A34 1.86458 -0.00002 0.00000 0.00021 0.00020 1.86478 A35 1.85338 0.00002 0.00000 -0.01192 -0.01154 1.84184 A36 2.21980 -0.00001 0.00000 0.00137 0.00151 2.22131 A37 1.99826 0.00001 0.00000 0.00412 0.00429 2.00255 A38 1.90366 0.00001 0.00000 0.00096 0.00048 1.90413 A39 1.86457 -0.00002 0.00000 0.00022 0.00021 1.86478 A40 1.54424 0.00000 0.00000 -0.00002 -0.00010 1.54414 A41 1.85341 0.00002 0.00000 -0.01189 -0.01151 1.84191 A42 2.21986 -0.00001 0.00000 0.00137 0.00150 2.22136 A43 1.90368 0.00000 0.00000 0.00095 0.00046 1.90414 A44 1.99828 0.00001 0.00000 0.00412 0.00429 2.00257 A45 1.91743 0.00010 0.00000 -0.00182 -0.00236 1.91507 A46 1.91624 -0.00005 0.00000 0.00047 0.00065 1.91690 A47 1.91624 -0.00005 0.00000 0.00047 0.00065 1.91689 A48 1.91868 -0.00010 0.00000 -0.00016 0.00068 1.91936 A49 1.91869 -0.00011 0.00000 -0.00016 0.00067 1.91936 A50 1.87616 0.00020 0.00000 0.00127 -0.00022 1.87594 A51 1.00430 0.00018 0.00000 -0.04874 -0.04767 0.95663 A52 1.75382 0.00021 0.00000 -0.06671 -0.06754 1.68628 A53 1.75398 0.00020 0.00000 -0.06674 -0.06757 1.68641 A54 1.86945 -0.00010 0.00000 0.00202 0.00053 1.86997 A55 1.86945 -0.00011 0.00000 0.00202 0.00053 1.86998 D1 -0.59790 0.00001 0.00000 0.00268 0.00284 -0.59506 D2 2.99649 -0.00001 0.00000 -0.00004 -0.00005 2.99644 D3 1.13702 0.00001 0.00000 -0.00129 -0.00149 1.13552 D4 2.78624 0.00001 0.00000 0.00265 0.00283 2.78908 D5 0.09745 -0.00001 0.00000 -0.00007 -0.00006 0.09739 D6 -1.76202 0.00001 0.00000 -0.00132 -0.00151 -1.76353 D7 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D8 -2.90017 0.00000 0.00000 -0.00006 -0.00004 -2.90021 D9 2.90022 0.00000 0.00000 0.00001 -0.00001 2.90020 D10 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D11 2.74515 -0.00006 0.00000 -0.00471 -0.00527 2.73988 D12 -1.53993 -0.00004 0.00000 -0.00372 -0.00378 -1.54371 D13 0.56668 -0.00004 0.00000 -0.00228 -0.00229 0.56439 D14 -0.83345 -0.00003 0.00000 -0.00219 -0.00260 -0.83605 D15 1.16465 -0.00001 0.00000 -0.00121 -0.00110 1.16355 D16 -3.01192 0.00000 0.00000 0.00023 0.00039 -3.01153 D17 0.95426 -0.00005 0.00000 -0.00412 -0.00485 0.94941 D18 2.95236 -0.00003 0.00000 -0.00313 -0.00336 2.94901 D19 -1.22421 -0.00002 0.00000 -0.00169 -0.00187 -1.22608 D20 -0.98532 0.00005 0.00000 0.00071 0.00073 -0.98459 D21 1.25892 0.00003 0.00000 0.00220 0.00234 1.26126 D22 -3.01545 0.00004 0.00000 0.00523 0.00559 -3.00985 D23 1.13431 0.00004 0.00000 0.00112 0.00094 1.13524 D24 -2.90464 0.00003 0.00000 0.00262 0.00254 -2.90209 D25 -0.89582 0.00004 0.00000 0.00565 0.00580 -0.89003 D26 -3.11314 0.00002 0.00000 0.00037 0.00020 -3.11294 D27 -0.86890 0.00000 0.00000 0.00186 0.00180 -0.86709 D28 1.13992 0.00002 0.00000 0.00489 0.00506 1.14497 D29 0.59795 -0.00001 0.00000 -0.00269 -0.00286 0.59509 D30 -2.78639 0.00000 0.00000 -0.00265 -0.00284 -2.78923 D31 -2.99637 0.00001 0.00000 0.00003 0.00005 -2.99632 D32 -0.09752 0.00001 0.00000 0.00007 0.00007 -0.09746 D33 -1.13709 -0.00001 0.00000 0.00130 0.00151 -1.13558 D34 1.76175 -0.00001 0.00000 0.00134 0.00153 1.76328 D35 -0.56654 0.00004 0.00000 0.00240 0.00241 -0.56413 D36 -2.74498 0.00006 0.00000 0.00482 0.00539 -2.73958 D37 1.54015 0.00004 0.00000 0.00384 0.00390 1.54405 D38 3.01198 0.00001 0.00000 -0.00012 -0.00028 3.01171 D39 0.83354 0.00003 0.00000 0.00230 0.00271 0.83625 D40 -1.16451 0.00001 0.00000 0.00132 0.00121 -1.16330 D41 1.22443 0.00002 0.00000 0.00180 0.00197 1.22640 D42 -0.95401 0.00005 0.00000 0.00422 0.00495 -0.94906 D43 -2.95207 0.00003 0.00000 0.00324 0.00346 -2.94861 D44 -1.25848 -0.00003 0.00000 -0.00215 -0.00229 -1.26077 D45 0.98577 -0.00005 0.00000 -0.00065 -0.00067 0.98509 D46 3.01585 -0.00004 0.00000 -0.00518 -0.00554 3.01031 D47 2.90504 -0.00003 0.00000 -0.00258 -0.00250 2.90254 D48 -1.13390 -0.00005 0.00000 -0.00108 -0.00089 -1.13479 D49 0.89619 -0.00004 0.00000 -0.00561 -0.00575 0.89043 D50 0.86932 -0.00001 0.00000 -0.00181 -0.00175 0.86756 D51 3.11357 -0.00002 0.00000 -0.00031 -0.00014 3.11343 D52 -1.13953 -0.00002 0.00000 -0.00484 -0.00501 -1.14454 D53 -1.76273 0.00009 0.00000 0.01262 0.01331 -1.74942 D54 2.50033 0.00006 0.00000 0.01226 0.01261 2.51294 D55 0.42793 0.00002 0.00000 0.01158 0.01227 0.44021 D56 -0.00011 0.00000 0.00000 -0.00008 -0.00008 -0.00020 D57 2.15840 -0.00007 0.00000 -0.00163 -0.00185 2.15655 D58 -2.09039 -0.00002 0.00000 -0.00100 -0.00125 -2.09163 D59 -2.15871 0.00007 0.00000 0.00146 0.00169 -2.15703 D60 -0.00020 0.00000 0.00000 -0.00008 -0.00008 -0.00028 D61 2.03420 0.00005 0.00000 0.00055 0.00052 2.03472 D62 2.09006 0.00002 0.00000 0.00083 0.00108 2.09114 D63 -2.03462 -0.00005 0.00000 -0.00071 -0.00068 -2.03530 D64 -0.00022 0.00000 0.00000 -0.00008 -0.00008 -0.00030 D65 -0.45597 -0.00004 0.00000 -0.00624 -0.00728 -0.46326 D66 1.21683 0.00010 0.00000 -0.05026 -0.04895 1.16788 D67 1.76261 -0.00009 0.00000 -0.01259 -0.01328 1.74933 D68 -0.42802 -0.00002 0.00000 -0.01155 -0.01224 -0.44026 D69 -2.50043 -0.00006 0.00000 -0.01223 -0.01257 -2.51300 D70 0.45606 0.00004 0.00000 0.00625 0.00729 0.46335 D71 -1.21644 -0.00010 0.00000 0.05023 0.04892 -1.16753 D72 -0.00023 0.00000 0.00000 -0.00003 -0.00003 -0.00026 D73 -1.76699 0.00003 0.00000 -0.00082 -0.00076 -1.76776 D74 1.99618 0.00001 0.00000 -0.01331 -0.01310 1.98308 D75 1.76677 -0.00003 0.00000 0.00075 0.00070 1.76747 D76 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D77 -2.52001 -0.00001 0.00000 -0.01253 -0.01237 -2.53237 D78 -1.99658 -0.00001 0.00000 0.01328 0.01307 -1.98351 D79 2.51984 0.00001 0.00000 0.01250 0.01234 2.53218 D80 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D81 -1.96391 -0.00001 0.00000 -0.05425 -0.05418 -2.01809 D82 2.64619 -0.00001 0.00000 -0.04981 -0.04985 2.59634 D83 0.03969 -0.00002 0.00000 -0.05968 -0.05962 -0.01993 D84 1.96421 0.00000 0.00000 0.05426 0.05419 2.01841 D85 -0.03942 0.00002 0.00000 0.05967 0.05961 0.02020 D86 -2.64608 0.00001 0.00000 0.04983 0.04987 -2.59621 D87 2.62986 -0.00011 0.00000 0.03184 0.02970 2.65956 D88 -2.63030 0.00012 0.00000 -0.03187 -0.02973 -2.66003 D89 0.51927 -0.00005 0.00000 0.03251 0.02997 0.54923 D90 1.54229 0.00018 0.00000 -0.03119 -0.02946 1.51283 D91 -1.54273 -0.00018 0.00000 0.03115 0.02942 -1.51330 D92 -0.51971 0.00005 0.00000 -0.03255 -0.03000 -0.54971 D93 2.14696 0.00002 0.00000 -0.09388 -0.09428 2.05268 D94 -2.02491 0.00005 0.00000 -0.09593 -0.09636 -2.12127 D95 0.06319 -0.00002 0.00000 -0.09546 -0.09530 -0.03211 D96 -2.14707 -0.00002 0.00000 0.09388 0.09428 -2.05279 D97 2.02480 -0.00004 0.00000 0.09594 0.09637 2.12117 D98 -0.06330 0.00002 0.00000 0.09546 0.09530 0.03200 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.198933 0.001800 NO RMS Displacement 0.022717 0.001200 NO Predicted change in Energy= 1.433104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223165 1.130528 -0.015582 2 6 0 0.681792 1.790890 0.800902 3 6 0 0.682236 -0.937655 0.801947 4 6 0 -0.222989 -0.278227 -0.015011 5 1 0 -0.752854 1.670948 -0.797749 6 1 0 -0.752474 -0.819409 -0.796788 7 6 0 1.073334 1.204720 2.140580 8 1 0 2.045645 1.604321 2.443107 9 1 0 0.354623 1.569248 2.887538 10 6 0 1.073737 -0.350308 2.141134 11 1 0 2.046335 -0.749210 2.443672 12 1 0 0.355446 -0.714694 2.888560 13 1 0 0.789071 -2.017977 0.713280 14 1 0 0.788237 2.871183 0.711401 15 6 0 2.653261 -0.266911 -0.211320 16 1 0 2.418095 -0.919572 -1.035675 17 6 0 2.653247 1.119675 -0.211628 18 1 0 2.418097 1.772012 -1.036241 19 6 0 4.344571 0.426713 1.131202 20 1 0 5.393798 0.426737 0.796597 21 1 0 4.305520 0.426873 2.228833 22 8 0 3.674068 1.575842 0.620082 23 8 0 3.674238 -0.722672 0.620421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386244 0.000000 3 C 2.401143 2.728546 0.000000 4 C 1.408755 2.401165 1.386254 0.000000 5 H 1.088305 2.151344 3.379840 2.166268 0.000000 6 H 2.166265 3.379851 2.151356 1.088305 2.490357 7 C 2.517032 1.513816 2.556299 2.919959 3.490861 8 H 3.378925 2.142834 3.318724 3.838363 4.282427 9 H 2.992394 2.123727 3.277435 3.488781 3.849440 10 C 2.919976 2.556282 1.513826 2.517073 4.007361 11 H 3.838226 3.318551 2.142787 3.378872 4.919292 12 H 3.489080 3.277616 2.123784 2.992627 4.528630 13 H 3.386583 3.811385 1.089207 2.140421 4.274214 14 H 2.140401 1.089207 3.811388 3.386596 2.468412 15 C 3.203900 3.024208 2.315502 2.882964 3.962425 16 H 3.495676 3.705991 2.527921 2.903171 4.101502 17 C 2.883105 2.315681 3.024041 3.203985 3.499851 18 H 2.903362 2.527885 3.706001 3.495958 3.181512 19 C 4.761794 3.922503 3.922066 4.761654 5.590413 20 H 5.718849 4.905501 4.905141 5.718739 6.470806 21 H 5.103089 4.126855 4.126272 5.102881 6.024538 22 O 3.973764 3.005439 3.911751 4.362106 4.649401 23 O 4.362179 3.912199 3.005203 3.973624 5.228744 6 7 8 9 10 6 H 0.000000 7 C 4.007344 0.000000 8 H 4.919437 1.093889 0.000000 9 H 4.528311 1.098805 1.748802 0.000000 10 C 3.490915 1.555028 2.203717 2.181500 0.000000 11 H 4.282387 2.203733 2.353532 2.904162 1.093891 12 H 3.849707 2.181510 2.903968 2.283942 1.098801 13 H 2.468447 3.536067 4.206224 4.217147 2.213802 14 H 4.274212 2.213805 2.486930 2.572670 3.536050 15 C 3.499580 3.192695 3.304041 4.272955 2.834765 16 H 3.181133 4.050876 4.314009 5.083674 3.496208 17 C 3.962499 2.834826 2.766166 3.884665 3.192364 18 H 4.101868 3.496055 3.503241 4.437914 4.050587 19 C 5.590156 3.510716 2.897053 4.506639 3.510281 20 H 6.470581 4.591073 3.912522 5.574106 4.590697 21 H 6.024193 3.325637 2.557212 4.165154 3.325075 22 O 5.228674 3.035369 2.444584 4.019965 3.575664 23 O 4.649046 3.576370 3.374818 4.627371 3.035428 11 12 13 14 15 11 H 0.000000 12 H 1.748777 0.000000 13 H 2.486913 2.572630 0.000000 14 H 4.206046 4.217326 4.889160 0.000000 15 C 2.765856 3.884549 2.719618 3.765284 0.000000 16 H 3.503296 4.438030 2.630409 4.480908 1.077418 17 C 3.303285 4.272700 3.765032 2.719931 1.386586 18 H 4.313301 5.083532 4.480911 2.630375 2.212013 19 C 2.896077 4.506022 4.335060 4.335802 2.268041 20 H 3.911677 5.573523 5.214123 5.214765 3.001264 21 H 2.556022 4.164312 4.543083 4.544065 3.027481 22 O 3.373554 4.626640 4.609493 3.164533 2.264733 23 O 2.444385 4.019813 3.163957 4.610106 1.393523 16 17 18 19 20 16 H 0.000000 17 C 2.211986 0.000000 18 H 2.691585 1.077416 0.000000 19 C 3.196741 2.268032 3.196708 0.000000 20 H 3.744940 3.001217 3.744845 1.101289 0.000000 21 H 4.004035 3.027512 4.004057 1.098325 1.798790 22 O 3.247475 1.393523 2.087906 1.425242 2.075830 23 O 2.087899 2.264724 3.247441 1.425247 2.075828 21 22 23 21 H 0.000000 22 O 2.075316 0.000000 23 O 2.075321 2.298514 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 2.118718 -0.703783 -0.723641 2 6 0 1.201228 -1.364241 0.078655 3 6 0 1.200674 1.364304 0.079912 4 6 0 2.118485 0.704972 -0.722960 5 1 0 2.660495 -1.244122 -1.497540 6 1 0 2.660015 1.246234 -1.496386 7 6 0 0.788932 -0.778192 1.412145 8 1 0 -0.187941 -1.177850 1.699521 9 1 0 1.495984 -1.142756 2.170133 10 6 0 0.788467 0.776836 1.412818 11 1 0 -0.188719 1.175682 1.700265 12 1 0 1.495066 1.141185 2.171325 13 1 0 1.095190 2.444630 -0.010316 14 1 0 1.096221 -2.444530 -0.012573 15 6 0 -0.754373 0.693576 -0.963861 16 1 0 -0.506471 1.346312 -1.784416 17 6 0 -0.754307 -0.693010 -0.964280 18 1 0 -0.506372 -1.345272 -1.785198 19 6 0 -2.466281 -0.000211 0.352210 20 1 0 -3.510191 -0.000243 0.001370 21 1 0 -2.444260 -0.000459 1.450314 22 8 0 -1.787891 -1.149277 -0.148541 23 8 0 -1.788145 1.149237 -0.148020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9253554 1.0112300 0.9437338 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 650.5880620754 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= 0.999999 -0.000010 0.001323 -0.000005 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488499767 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302608 -0.000235365 0.000096718 2 6 -0.000950126 0.000255108 -0.000076876 3 6 -0.000950711 -0.000256449 -0.000079305 4 6 0.000312435 0.000237132 0.000098156 5 1 0.000004722 -0.000022950 0.000002279 6 1 0.000001953 0.000021854 0.000004960 7 6 -0.000757395 0.000602204 0.000282280 8 1 0.000845049 0.000534656 0.000250302 9 1 0.000006546 0.000159826 -0.000003807 10 6 -0.000750092 -0.000606676 0.000276808 11 1 0.000843881 -0.000533879 0.000253791 12 1 0.000002870 -0.000159992 -0.000006095 13 1 -0.000027760 0.000009042 -0.000013146 14 1 -0.000023541 -0.000009715 -0.000014817 15 6 0.000861643 -0.000133295 -0.000330180 16 1 -0.000009527 -0.000028002 0.000017129 17 6 0.000853863 0.000142582 -0.000326805 18 1 -0.000009156 0.000027128 0.000016358 19 6 -0.000023014 -0.000001240 -0.000262945 20 1 -0.000120491 -0.000000749 -0.000195006 21 1 -0.001026097 0.000000963 -0.000970209 22 8 0.000306626 -0.000043643 0.000485667 23 8 0.000305715 0.000041461 0.000494744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026097 RMS 0.000399038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000954775 RMS 0.000199599 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 --- 0.00005 0.00146 0.00218 0.00481 0.01272 Eigenvalues --- 0.01368 0.01401 0.01493 0.01506 0.01611 Eigenvalues --- 0.01881 0.01903 0.02135 0.02248 0.02441 Eigenvalues --- 0.03043 0.03147 0.03352 0.03648 0.04142 Eigenvalues --- 0.04420 0.04591 0.04823 0.05181 0.05238 Eigenvalues --- 0.05726 0.05895 0.06117 0.06569 0.07150 Eigenvalues --- 0.08881 0.09281 0.11118 0.11839 0.12115 Eigenvalues --- 0.12449 0.15449 0.16267 0.18292 0.18415 Eigenvalues --- 0.23240 0.24244 0.26837 0.27501 0.29475 Eigenvalues --- 0.30088 0.30540 0.32185 0.32445 0.32884 Eigenvalues --- 0.34440 0.35303 0.35324 0.35469 0.35519 Eigenvalues --- 0.36573 0.38192 0.38357 0.41305 0.41359 Eigenvalues --- 0.437821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D95 D98 D93 1 0.47615 0.47499 -0.22946 0.22944 -0.22569 D96 D94 D97 A53 A52 1 0.22566 -0.22450 0.22449 -0.14944 -0.14941 RFO step: Lambda0=2.457523624D-04 Lambda=-4.78146502D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.02301680 RMS(Int)= 0.00085385 Iteration 2 RMS(Cart)= 0.00078944 RMS(Int)= 0.00047028 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00047028 Iteration 1 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61962 -0.00017 0.00000 -0.00044 -0.00029 2.61933 R2 2.66216 -0.00007 0.00000 0.00012 0.00044 2.66260 R3 2.05660 -0.00002 0.00000 0.00001 0.00001 2.05661 R4 2.86070 0.00020 0.00000 -0.00021 -0.00057 2.86012 R5 2.05830 -0.00001 0.00000 0.00010 0.00010 2.05841 R6 4.37600 0.00081 0.00000 0.00000 0.00000 4.37600 R7 2.61964 -0.00017 0.00000 -0.00045 -0.00029 2.61935 R8 2.86072 0.00019 0.00000 -0.00022 -0.00058 2.86013 R9 2.05830 -0.00001 0.00000 0.00010 0.00010 2.05841 R10 4.37566 0.00081 0.00000 0.00000 0.00000 4.37566 R11 2.05660 -0.00002 0.00000 0.00001 0.00001 2.05661 R12 2.06715 0.00072 0.00000 0.00028 -0.00047 2.06668 R13 2.07644 0.00005 0.00000 -0.00008 -0.00008 2.07636 R14 2.93858 0.00095 0.00000 0.00040 -0.00083 2.93775 R15 4.83243 -0.00003 0.00000 0.19939 0.19962 5.03205 R16 2.06715 0.00071 0.00000 0.00028 -0.00047 2.06668 R17 2.07643 0.00005 0.00000 -0.00008 -0.00008 2.07636 R18 4.83018 -0.00003 0.00000 0.19932 0.19955 5.02973 R19 2.03603 0.00001 0.00000 0.00019 0.00019 2.03621 R20 2.62027 0.00030 0.00000 -0.00082 -0.00084 2.61943 R21 2.63338 -0.00008 0.00000 0.00115 0.00160 2.63497 R22 2.03602 0.00001 0.00000 0.00019 0.00019 2.03621 R23 2.63338 -0.00009 0.00000 0.00115 0.00160 2.63498 R24 2.08113 -0.00006 0.00000 0.00267 0.00267 2.08380 R25 2.07553 -0.00048 0.00000 -0.00290 -0.00234 2.07319 R26 2.69332 -0.00037 0.00000 -0.00057 -0.00047 2.69285 R27 2.69333 -0.00038 0.00000 -0.00056 -0.00046 2.69286 A1 2.06695 0.00015 0.00000 0.00003 -0.00009 2.06686 A2 2.09958 -0.00005 0.00000 -0.00002 0.00003 2.09962 A3 2.09085 -0.00009 0.00000 -0.00004 0.00001 2.09086 A4 2.10091 0.00001 0.00000 0.00102 0.00088 2.10179 A5 2.08044 0.00008 0.00000 -0.00033 -0.00025 2.08019 A6 1.73165 -0.00006 0.00000 -0.00035 -0.00003 1.73162 A7 2.01694 -0.00006 0.00000 0.00005 0.00014 2.01708 A8 1.62534 0.00004 0.00000 -0.00144 -0.00181 1.62353 A9 1.73996 -0.00004 0.00000 0.00013 0.00005 1.74001 A10 2.10094 0.00001 0.00000 0.00102 0.00089 2.10183 A11 2.08046 0.00008 0.00000 -0.00034 -0.00026 2.08020 A12 1.73166 -0.00006 0.00000 -0.00035 -0.00003 1.73163 A13 2.01692 -0.00006 0.00000 0.00004 0.00014 2.01706 A14 1.62541 0.00004 0.00000 -0.00147 -0.00183 1.62358 A15 1.73980 -0.00003 0.00000 0.00017 0.00009 1.73989 A16 2.06691 0.00015 0.00000 0.00005 -0.00007 2.06683 A17 2.09084 -0.00009 0.00000 -0.00004 0.00002 2.09086 A18 2.09959 -0.00006 0.00000 -0.00003 0.00003 2.09962 A19 1.91049 -0.00014 0.00000 -0.00057 -0.00065 1.90984 A20 1.87964 0.00010 0.00000 -0.00028 -0.00015 1.87949 A21 1.96882 -0.00012 0.00000 -0.00007 0.00020 1.96902 A22 1.84647 0.00005 0.00000 0.00095 0.00126 1.84773 A23 1.94440 0.00011 0.00000 -0.00110 -0.00155 1.94285 A24 1.90888 0.00003 0.00000 0.00118 0.00101 1.90989 A25 2.20698 -0.00039 0.00000 0.01701 0.01658 2.22356 A26 1.96883 -0.00012 0.00000 -0.00007 0.00020 1.96903 A27 1.91041 -0.00014 0.00000 -0.00056 -0.00064 1.90976 A28 1.87971 0.00010 0.00000 -0.00030 -0.00016 1.87955 A29 1.94442 0.00011 0.00000 -0.00110 -0.00154 1.94288 A30 1.90889 0.00003 0.00000 0.00117 0.00100 1.90990 A31 1.84643 0.00005 0.00000 0.00096 0.00127 1.84770 A32 2.20785 -0.00039 0.00000 0.01705 0.01662 2.22447 A33 1.54434 -0.00002 0.00000 -0.00018 -0.00025 1.54409 A34 1.86478 -0.00004 0.00000 0.00008 0.00007 1.86485 A35 1.84184 0.00006 0.00000 -0.01089 -0.01049 1.83134 A36 2.22131 -0.00003 0.00000 0.00126 0.00138 2.22268 A37 2.00255 0.00003 0.00000 0.00466 0.00484 2.00739 A38 1.90413 0.00001 0.00000 0.00010 -0.00037 1.90376 A39 1.86478 -0.00004 0.00000 0.00008 0.00007 1.86486 A40 1.54414 -0.00002 0.00000 -0.00016 -0.00023 1.54391 A41 1.84191 0.00007 0.00000 -0.01086 -0.01046 1.83144 A42 2.22136 -0.00003 0.00000 0.00125 0.00136 2.22273 A43 1.90414 0.00000 0.00000 0.00009 -0.00039 1.90376 A44 2.00257 0.00003 0.00000 0.00466 0.00484 2.00741 A45 1.91507 0.00027 0.00000 0.00262 0.00224 1.91731 A46 1.91690 -0.00014 0.00000 0.00104 0.00126 1.91816 A47 1.91689 -0.00014 0.00000 0.00104 0.00126 1.91815 A48 1.91936 -0.00028 0.00000 -0.00280 -0.00212 1.91724 A49 1.91936 -0.00028 0.00000 -0.00280 -0.00212 1.91724 A50 1.87594 0.00055 0.00000 0.00083 -0.00059 1.87535 A51 0.95663 0.00045 0.00000 -0.04364 -0.04250 0.91413 A52 1.68628 0.00045 0.00000 -0.05843 -0.05914 1.62714 A53 1.68641 0.00045 0.00000 -0.05848 -0.05919 1.62722 A54 1.86997 -0.00028 0.00000 -0.00235 -0.00392 1.86606 A55 1.86998 -0.00029 0.00000 -0.00236 -0.00392 1.86606 D1 -0.59506 0.00002 0.00000 0.00179 0.00191 -0.59315 D2 2.99644 -0.00003 0.00000 -0.00006 -0.00007 2.99637 D3 1.13552 0.00003 0.00000 0.00012 -0.00003 1.13550 D4 2.78908 0.00001 0.00000 0.00195 0.00209 2.79116 D5 0.09739 -0.00004 0.00000 0.00011 0.00011 0.09750 D6 -1.76353 0.00002 0.00000 0.00029 0.00015 -1.76338 D7 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D8 -2.90021 -0.00001 0.00000 0.00012 0.00013 -2.90008 D9 2.90020 0.00001 0.00000 -0.00017 -0.00019 2.90002 D10 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D11 2.73988 -0.00015 0.00000 -0.00359 -0.00403 2.73584 D12 -1.54371 -0.00012 0.00000 -0.00291 -0.00296 -1.54667 D13 0.56439 -0.00010 0.00000 -0.00167 -0.00167 0.56272 D14 -0.83605 -0.00007 0.00000 -0.00191 -0.00223 -0.83828 D15 1.16355 -0.00004 0.00000 -0.00123 -0.00115 1.16240 D16 -3.01153 -0.00002 0.00000 0.00000 0.00013 -3.01140 D17 0.94941 -0.00010 0.00000 -0.00248 -0.00305 0.94635 D18 2.94901 -0.00007 0.00000 -0.00180 -0.00198 2.94703 D19 -1.22608 -0.00005 0.00000 -0.00057 -0.00069 -1.22677 D20 -0.98459 0.00012 0.00000 -0.00009 -0.00008 -0.98467 D21 1.26126 0.00007 0.00000 0.00120 0.00130 1.26257 D22 -3.00985 0.00010 0.00000 0.00490 0.00523 -3.00462 D23 1.13524 0.00012 0.00000 0.00057 0.00042 1.13566 D24 -2.90209 0.00008 0.00000 0.00186 0.00180 -2.90029 D25 -0.89003 0.00011 0.00000 0.00557 0.00573 -0.88430 D26 -3.11294 0.00007 0.00000 0.00033 0.00018 -3.11276 D27 -0.86709 0.00002 0.00000 0.00162 0.00156 -0.86553 D28 1.14497 0.00005 0.00000 0.00532 0.00549 1.15046 D29 0.59509 -0.00002 0.00000 -0.00180 -0.00192 0.59318 D30 -2.78923 -0.00001 0.00000 -0.00193 -0.00206 -2.79129 D31 -2.99632 0.00003 0.00000 0.00002 0.00004 -2.99629 D32 -0.09746 0.00004 0.00000 -0.00010 -0.00010 -0.09756 D33 -1.13558 -0.00003 0.00000 -0.00011 0.00004 -1.13554 D34 1.76328 -0.00002 0.00000 -0.00024 -0.00010 1.76318 D35 -0.56413 0.00010 0.00000 0.00175 0.00175 -0.56238 D36 -2.73958 0.00015 0.00000 0.00365 0.00410 -2.73549 D37 1.54405 0.00012 0.00000 0.00297 0.00302 1.54707 D38 3.01171 0.00002 0.00000 0.00009 -0.00004 3.01167 D39 0.83625 0.00008 0.00000 0.00200 0.00231 0.83857 D40 -1.16330 0.00004 0.00000 0.00131 0.00123 -1.16206 D41 1.22640 0.00005 0.00000 0.00063 0.00076 1.22716 D42 -0.94906 0.00010 0.00000 0.00254 0.00311 -0.94595 D43 -2.94861 0.00007 0.00000 0.00185 0.00203 -2.94658 D44 -1.26077 -0.00007 0.00000 -0.00121 -0.00132 -1.26209 D45 0.98509 -0.00012 0.00000 0.00008 0.00007 0.98517 D46 3.01031 -0.00010 0.00000 -0.00491 -0.00524 3.00508 D47 2.90254 -0.00008 0.00000 -0.00188 -0.00182 2.90072 D48 -1.13479 -0.00013 0.00000 -0.00058 -0.00043 -1.13521 D49 0.89043 -0.00011 0.00000 -0.00558 -0.00574 0.88470 D50 0.86756 -0.00002 0.00000 -0.00163 -0.00157 0.86599 D51 3.11343 -0.00007 0.00000 -0.00033 -0.00018 3.11324 D52 -1.14454 -0.00005 0.00000 -0.00533 -0.00549 -1.15003 D53 -1.74942 0.00024 0.00000 0.02245 0.02303 -1.72638 D54 2.51294 0.00018 0.00000 0.02255 0.02285 2.53579 D55 0.44021 0.00006 0.00000 0.02116 0.02171 0.46192 D56 -0.00020 0.00000 0.00000 -0.00005 -0.00005 -0.00024 D57 2.15655 -0.00020 0.00000 -0.00168 -0.00193 2.15463 D58 -2.09163 -0.00006 0.00000 -0.00043 -0.00067 -2.09230 D59 -2.15703 0.00020 0.00000 0.00160 0.00184 -2.15518 D60 -0.00028 0.00000 0.00000 -0.00003 -0.00003 -0.00031 D61 2.03472 0.00014 0.00000 0.00121 0.00123 2.03595 D62 2.09114 0.00006 0.00000 0.00036 0.00059 2.09173 D63 -2.03530 -0.00014 0.00000 -0.00127 -0.00129 -2.03659 D64 -0.00030 0.00000 0.00000 -0.00003 -0.00003 -0.00033 D65 -0.46326 -0.00010 0.00000 -0.01699 -0.01771 -0.48097 D66 1.16788 0.00017 0.00000 -0.05102 -0.05020 1.11768 D67 1.74933 -0.00024 0.00000 -0.02243 -0.02301 1.72632 D68 -0.44026 -0.00006 0.00000 -0.02115 -0.02170 -0.46196 D69 -2.51300 -0.00018 0.00000 -0.02254 -0.02284 -2.53584 D70 0.46335 0.00010 0.00000 0.01700 0.01772 0.48107 D71 -1.16753 -0.00017 0.00000 0.05095 0.05013 -1.11740 D72 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D73 -1.76776 0.00008 0.00000 -0.00043 -0.00038 -1.76814 D74 1.98308 0.00006 0.00000 -0.01255 -0.01230 1.97078 D75 1.76747 -0.00008 0.00000 0.00041 0.00036 1.76783 D76 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D77 -2.53237 -0.00002 0.00000 -0.01213 -0.01194 -2.54431 D78 -1.98351 -0.00006 0.00000 0.01257 0.01233 -1.97118 D79 2.53218 0.00002 0.00000 0.01214 0.01195 2.54413 D80 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D81 -2.01809 -0.00006 0.00000 -0.05471 -0.05458 -2.07267 D82 2.59634 -0.00008 0.00000 -0.05068 -0.05067 2.54567 D83 -0.01993 -0.00007 0.00000 -0.06009 -0.05994 -0.07986 D84 2.01841 0.00006 0.00000 0.05468 0.05454 2.07295 D85 0.02020 0.00007 0.00000 0.06005 0.05990 0.08009 D86 -2.59621 0.00007 0.00000 0.05068 0.05067 -2.54554 D87 2.65956 -0.00025 0.00000 0.02557 0.02397 2.68353 D88 -2.66003 0.00025 0.00000 -0.02553 -0.02393 -2.68396 D89 0.54923 -0.00008 0.00000 0.02438 0.02233 0.57156 D90 1.51283 0.00043 0.00000 -0.02672 -0.02558 1.48725 D91 -1.51330 -0.00043 0.00000 0.02676 0.02561 -1.48769 D92 -0.54971 0.00008 0.00000 -0.02435 -0.02229 -0.57200 D93 2.05268 -0.00003 0.00000 -0.09368 -0.09402 1.95866 D94 -2.12127 0.00004 0.00000 -0.09155 -0.09179 -2.21306 D95 -0.03211 -0.00012 0.00000 -0.09602 -0.09590 -0.12801 D96 -2.05279 0.00003 0.00000 0.09370 0.09403 -1.95876 D97 2.12117 -0.00004 0.00000 0.09156 0.09180 2.21297 D98 0.03200 0.00012 0.00000 0.09603 0.09592 0.12792 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.190468 0.001800 NO RMS Displacement 0.023035 0.001200 NO Predicted change in Energy= 8.215330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222429 1.130648 -0.023629 2 6 0 0.675221 1.790835 0.800764 3 6 0 0.675661 -0.937595 0.801809 4 6 0 -0.222256 -0.278338 -0.023050 5 1 0 -0.745048 1.671081 -0.810536 6 1 0 -0.744710 -0.819542 -0.809535 7 6 0 1.057490 1.204499 2.142703 8 1 0 2.028648 1.602452 2.450162 9 1 0 0.334430 1.570035 2.884896 10 6 0 1.057926 -0.350091 2.143244 11 1 0 2.029397 -0.747309 2.450674 12 1 0 0.335321 -0.715525 2.885924 13 1 0 0.783171 -2.017968 0.713913 14 1 0 0.782387 2.871173 0.712020 15 6 0 2.655481 -0.266682 -0.194049 16 1 0 2.428099 -0.920581 -1.019733 17 6 0 2.655467 1.119460 -0.194355 18 1 0 2.428113 1.773027 -1.020307 19 6 0 4.366774 0.426710 1.118187 20 1 0 5.389763 0.426703 0.706551 21 1 0 4.406311 0.426887 2.214561 22 8 0 3.659254 1.575398 0.659343 23 8 0 3.659398 -0.722222 0.659704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386090 0.000000 3 C 2.401155 2.728430 0.000000 4 C 1.408986 2.401168 1.386098 0.000000 5 H 1.088311 2.151230 3.379831 2.166490 0.000000 6 H 2.166488 3.379843 2.151237 1.088310 2.490623 7 C 2.517268 1.513512 2.555847 2.920109 3.491197 8 H 3.377808 2.141907 3.316547 3.836759 4.281384 9 H 2.993772 2.123322 3.277788 3.490348 3.851194 10 C 2.920143 2.555832 1.513518 2.517309 4.007575 11 H 3.836616 3.316349 2.141861 3.377749 4.917484 12 H 3.490693 3.277997 2.123366 2.994020 4.530662 13 H 3.386589 3.811322 1.089261 2.140167 4.274164 14 H 2.140154 1.089261 3.811321 3.386599 2.468087 15 C 3.203738 3.023980 2.315501 2.882837 3.962143 16 H 3.496436 3.706558 2.527715 2.903487 4.102357 17 C 2.882977 2.315681 3.023814 3.203822 3.499637 18 H 2.903686 2.527697 3.706571 3.496724 3.181721 19 C 4.781219 3.948311 3.947878 4.781079 5.603495 20 H 5.703105 4.908833 4.908477 5.702996 6.440958 21 H 5.189413 4.216659 4.216092 5.189208 6.102108 22 O 3.966323 2.995140 3.903494 4.355240 4.644090 23 O 4.355302 3.903930 2.994874 3.966160 5.223854 6 7 8 9 10 6 H 0.000000 7 C 4.007540 0.000000 8 H 4.917642 1.093640 0.000000 9 H 4.530281 1.098764 1.749406 0.000000 10 C 3.491244 1.554589 2.202027 2.181829 0.000000 11 H 4.281338 2.202046 2.349762 2.903713 1.093642 12 H 3.851455 2.181833 2.903492 2.285560 1.098761 13 H 2.468105 3.535673 4.203953 4.217618 2.213660 14 H 4.274170 2.213670 2.486756 2.571967 3.535655 15 C 3.499396 3.190353 3.298246 4.270914 2.832326 16 H 3.181369 4.049140 4.308762 5.082592 3.493888 17 C 3.962244 2.832419 2.760371 3.882269 3.189997 18 H 4.102761 3.493775 3.497545 4.435688 4.048839 19 C 5.603260 3.550486 2.936555 4.548434 3.550018 20 H 6.440761 4.629913 3.964802 5.622169 4.629504 21 H 6.101783 3.438670 2.662845 4.282097 3.438090 22 O 5.223814 3.017797 2.422115 4.000946 3.560390 23 O 4.643738 3.561105 3.356962 4.611002 3.017785 11 12 13 14 15 11 H 0.000000 12 H 1.749385 0.000000 13 H 2.486763 2.571879 0.000000 14 H 4.203732 4.217834 4.889141 0.000000 15 C 2.759989 3.882118 2.719733 3.765046 0.000000 16 H 3.497529 4.435755 2.629748 4.481600 1.077516 17 C 3.297418 4.270640 3.764824 2.720007 1.386142 18 H 4.307990 5.082452 4.481630 2.629695 2.212422 19 C 2.935502 4.547770 4.356845 4.357545 2.265232 20 H 3.963878 5.621543 5.215091 5.215686 2.961108 21 H 2.661617 4.281215 4.621300 4.622228 3.057424 22 O 3.355633 4.610263 4.602947 3.155657 2.264750 23 O 2.421798 4.000699 3.155088 4.603523 1.394368 16 17 18 19 20 16 H 0.000000 17 C 2.212400 0.000000 18 H 2.693609 1.077514 0.000000 19 C 3.185020 2.265225 3.184986 0.000000 20 H 3.683299 2.961068 3.683205 1.102702 0.000000 21 H 4.023636 3.057448 4.023647 1.097086 1.800353 22 O 3.250377 1.394370 2.091886 1.424994 2.077593 23 O 2.091878 2.264749 3.250350 1.425002 2.077592 21 22 23 21 H 0.000000 22 O 2.072650 0.000000 23 O 2.072658 2.297621 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 2.118315 -0.703920 -0.728501 2 6 0 1.203995 -1.364182 0.077303 3 6 0 1.203441 1.364248 0.078486 4 6 0 2.118083 0.705065 -0.727849 5 1 0 2.656956 -1.244293 -1.504570 6 1 0 2.656513 1.246330 -1.503442 7 6 0 0.794307 -0.777932 1.411163 8 1 0 -0.182930 -1.175934 1.698650 9 1 0 1.502030 -1.143485 2.167987 10 6 0 0.793807 0.776657 1.411779 11 1 0 -0.183769 1.173827 1.699274 12 1 0 1.501040 1.142075 2.169121 13 1 0 1.097716 2.444623 -0.011534 14 1 0 1.098706 -2.444518 -0.013676 15 6 0 -0.755549 0.693324 -0.957740 16 1 0 -0.511330 1.347276 -1.778560 17 6 0 -0.755481 -0.692818 -0.958121 18 1 0 -0.511240 -1.346332 -1.779280 19 6 0 -2.493330 -0.000196 0.319141 20 1 0 -3.507676 -0.000201 -0.113356 21 1 0 -2.555310 -0.000435 1.414475 22 8 0 -1.776524 -1.148836 -0.125182 23 8 0 -1.776754 1.148785 -0.124699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9312841 1.0102780 0.9416557 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 650.5954677603 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= 1.000000 0.000013 0.000202 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488432612 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357409 -0.000272541 0.000124946 2 6 -0.001331204 0.000352255 -0.000004202 3 6 -0.001332808 -0.000353712 -0.000005431 4 6 0.000363302 0.000273893 0.000125592 5 1 0.000003410 -0.000027681 0.000003195 6 1 0.000001650 0.000027050 0.000004812 7 6 -0.000815421 0.000628587 0.000268734 8 1 0.000916936 0.000554070 0.000300826 9 1 0.000003668 0.000178413 -0.000009768 10 6 -0.000811253 -0.000631774 0.000266145 11 1 0.000915963 -0.000553602 0.000304295 12 1 0.000001172 -0.000178557 -0.000011293 13 1 -0.000032002 0.000012557 -0.000020003 14 1 -0.000029417 -0.000012990 -0.000020880 15 6 0.001138781 -0.000053785 -0.000478623 16 1 -0.000003378 -0.000034932 0.000017482 17 6 0.001132885 0.000059672 -0.000475940 18 1 -0.000003322 0.000034352 0.000016974 19 6 -0.000255671 -0.000001318 -0.000170905 20 1 -0.000253603 -0.000000556 -0.000260358 21 1 -0.000923351 0.000000331 -0.000888168 22 8 0.000477993 -0.000140244 0.000453221 23 8 0.000478261 0.000140511 0.000459346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332808 RMS 0.000464225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001131175 RMS 0.000229011 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 --- -0.00008 0.00146 0.00218 0.00480 0.01271 Eigenvalues --- 0.01368 0.01401 0.01491 0.01504 0.01609 Eigenvalues --- 0.01880 0.01903 0.02132 0.02247 0.02439 Eigenvalues --- 0.03039 0.03144 0.03352 0.03645 0.04139 Eigenvalues --- 0.04417 0.04586 0.04810 0.05179 0.05236 Eigenvalues --- 0.05711 0.05882 0.06115 0.06560 0.07147 Eigenvalues --- 0.08874 0.09279 0.11113 0.11839 0.12108 Eigenvalues --- 0.12444 0.15417 0.16220 0.18233 0.18330 Eigenvalues --- 0.23185 0.24223 0.26774 0.27458 0.29463 Eigenvalues --- 0.30015 0.30330 0.32175 0.32445 0.32881 Eigenvalues --- 0.34415 0.35303 0.35322 0.35468 0.35518 Eigenvalues --- 0.36568 0.38192 0.38357 0.41299 0.41326 Eigenvalues --- 0.437751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D95 D98 D93 1 0.48124 0.48077 -0.22728 0.22725 -0.22653 D96 D94 D97 A52 A53 1 0.22650 -0.22092 0.22091 -0.14470 -0.14469 RFO step: Lambda0=1.092294968D-04 Lambda=-5.18046313D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.02330829 RMS(Int)= 0.00081596 Iteration 2 RMS(Cart)= 0.00076660 RMS(Int)= 0.00040778 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00040778 Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61933 -0.00021 0.00000 -0.00054 -0.00040 2.61893 R2 2.66260 -0.00008 0.00000 -0.00026 0.00003 2.66262 R3 2.05661 -0.00002 0.00000 0.00001 0.00001 2.05662 R4 2.86012 0.00025 0.00000 0.00026 -0.00004 2.86008 R5 2.05841 -0.00001 0.00000 0.00007 0.00007 2.05848 R6 4.37600 0.00113 0.00000 0.00000 0.00000 4.37600 R7 2.61935 -0.00021 0.00000 -0.00054 -0.00041 2.61894 R8 2.86013 0.00024 0.00000 0.00025 -0.00004 2.86009 R9 2.05841 -0.00001 0.00000 0.00007 0.00007 2.05848 R10 4.37566 0.00113 0.00000 0.00000 0.00000 4.37566 R11 2.05661 -0.00002 0.00000 0.00001 0.00001 2.05662 R12 2.06668 0.00084 0.00000 0.00101 0.00037 2.06705 R13 2.07636 0.00005 0.00000 -0.00006 -0.00006 2.07631 R14 2.93775 0.00102 0.00000 0.00155 0.00056 2.93831 R15 5.03205 0.00001 0.00000 0.20106 0.20118 5.23322 R16 2.06668 0.00084 0.00000 0.00101 0.00036 2.06705 R17 2.07636 0.00005 0.00000 -0.00006 -0.00006 2.07630 R18 5.02973 0.00001 0.00000 0.20145 0.20156 5.23129 R19 2.03621 0.00001 0.00000 0.00020 0.00020 2.03641 R20 2.61943 0.00025 0.00000 0.00016 0.00016 2.61959 R21 2.63497 -0.00008 0.00000 0.00196 0.00235 2.63733 R22 2.03621 0.00001 0.00000 0.00020 0.00020 2.03641 R23 2.63498 -0.00009 0.00000 0.00196 0.00235 2.63733 R24 2.08380 -0.00014 0.00000 0.00212 0.00212 2.08592 R25 2.07319 -0.00046 0.00000 -0.00363 -0.00317 2.07002 R26 2.69285 -0.00049 0.00000 -0.00173 -0.00166 2.69119 R27 2.69286 -0.00049 0.00000 -0.00174 -0.00166 2.69121 A1 2.06686 0.00017 0.00000 0.00022 0.00012 2.06698 A2 2.09962 -0.00006 0.00000 -0.00007 -0.00002 2.09959 A3 2.09086 -0.00010 0.00000 -0.00017 -0.00012 2.09074 A4 2.10179 0.00001 0.00000 0.00098 0.00086 2.10265 A5 2.08019 0.00009 0.00000 -0.00039 -0.00031 2.07989 A6 1.73162 -0.00006 0.00000 -0.00165 -0.00141 1.73021 A7 2.01708 -0.00006 0.00000 0.00005 0.00013 2.01721 A8 1.62353 0.00003 0.00000 0.00016 -0.00012 1.62341 A9 1.74001 -0.00004 0.00000 0.00010 0.00003 1.74004 A10 2.10183 0.00001 0.00000 0.00097 0.00085 2.10268 A11 2.08020 0.00009 0.00000 -0.00039 -0.00032 2.07989 A12 1.73163 -0.00006 0.00000 -0.00165 -0.00140 1.73023 A13 2.01706 -0.00007 0.00000 0.00005 0.00013 2.01718 A14 1.62358 0.00003 0.00000 0.00016 -0.00011 1.62347 A15 1.73989 -0.00004 0.00000 0.00014 0.00007 1.73996 A16 2.06683 0.00017 0.00000 0.00023 0.00013 2.06696 A17 2.09086 -0.00010 0.00000 -0.00016 -0.00012 2.09074 A18 2.09962 -0.00006 0.00000 -0.00007 -0.00003 2.09959 A19 1.90984 -0.00013 0.00000 -0.00055 -0.00064 1.90919 A20 1.87949 0.00009 0.00000 -0.00053 -0.00041 1.87909 A21 1.96902 -0.00014 0.00000 -0.00028 -0.00006 1.96896 A22 1.84773 0.00005 0.00000 0.00104 0.00130 1.84904 A23 1.94285 0.00011 0.00000 -0.00090 -0.00126 1.94159 A24 1.90989 0.00003 0.00000 0.00133 0.00119 1.91108 A25 2.22356 -0.00040 0.00000 0.01206 0.01150 2.23506 A26 1.96903 -0.00014 0.00000 -0.00028 -0.00006 1.96897 A27 1.90976 -0.00013 0.00000 -0.00052 -0.00062 1.90915 A28 1.87955 0.00009 0.00000 -0.00055 -0.00043 1.87912 A29 1.94288 0.00011 0.00000 -0.00090 -0.00127 1.94161 A30 1.90990 0.00003 0.00000 0.00133 0.00119 1.91108 A31 1.84770 0.00005 0.00000 0.00104 0.00131 1.84902 A32 2.22447 -0.00040 0.00000 0.01190 0.01134 2.23581 A33 1.54409 -0.00001 0.00000 -0.00046 -0.00052 1.54357 A34 1.86485 -0.00005 0.00000 0.00001 0.00001 1.86486 A35 1.83134 0.00008 0.00000 -0.00918 -0.00879 1.82255 A36 2.22268 -0.00004 0.00000 0.00139 0.00149 2.22418 A37 2.00739 0.00004 0.00000 0.00484 0.00502 2.01241 A38 1.90376 0.00000 0.00000 -0.00094 -0.00139 1.90237 A39 1.86486 -0.00005 0.00000 0.00001 0.00000 1.86486 A40 1.54391 -0.00001 0.00000 -0.00044 -0.00049 1.54341 A41 1.83144 0.00008 0.00000 -0.00919 -0.00880 1.82264 A42 2.22273 -0.00004 0.00000 0.00139 0.00149 2.22421 A43 1.90376 -0.00001 0.00000 -0.00095 -0.00140 1.90236 A44 2.00741 0.00004 0.00000 0.00485 0.00502 2.01243 A45 1.91731 0.00033 0.00000 0.00521 0.00494 1.92225 A46 1.91816 -0.00020 0.00000 0.00059 0.00083 1.91899 A47 1.91815 -0.00020 0.00000 0.00059 0.00083 1.91897 A48 1.91724 -0.00026 0.00000 -0.00313 -0.00258 1.91466 A49 1.91724 -0.00026 0.00000 -0.00313 -0.00258 1.91466 A50 1.87535 0.00060 0.00000 -0.00029 -0.00162 1.87372 A51 0.91413 0.00046 0.00000 -0.03961 -0.03854 0.87559 A52 1.62714 0.00045 0.00000 -0.05435 -0.05499 1.57215 A53 1.62722 0.00045 0.00000 -0.05436 -0.05500 1.57222 A54 1.86606 -0.00030 0.00000 -0.00612 -0.00766 1.85840 A55 1.86606 -0.00030 0.00000 -0.00612 -0.00766 1.85840 D1 -0.59315 0.00003 0.00000 0.00159 0.00168 -0.59147 D2 2.99637 -0.00003 0.00000 -0.00005 -0.00007 2.99630 D3 1.13550 0.00003 0.00000 0.00100 0.00088 1.13638 D4 2.79116 0.00002 0.00000 0.00171 0.00181 2.79298 D5 0.09750 -0.00004 0.00000 0.00007 0.00007 0.09757 D6 -1.76338 0.00002 0.00000 0.00112 0.00102 -1.76236 D7 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D8 -2.90008 -0.00002 0.00000 0.00008 0.00009 -2.89999 D9 2.90002 0.00001 0.00000 -0.00010 -0.00011 2.89991 D10 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D11 2.73584 -0.00017 0.00000 -0.00345 -0.00383 2.73202 D12 -1.54667 -0.00014 0.00000 -0.00279 -0.00284 -1.54951 D13 0.56272 -0.00012 0.00000 -0.00167 -0.00166 0.56106 D14 -0.83828 -0.00008 0.00000 -0.00198 -0.00226 -0.84053 D15 1.16240 -0.00004 0.00000 -0.00133 -0.00127 1.16113 D16 -3.01140 -0.00003 0.00000 -0.00020 -0.00009 -3.01149 D17 0.94635 -0.00012 0.00000 -0.00179 -0.00226 0.94410 D18 2.94703 -0.00008 0.00000 -0.00113 -0.00127 2.94576 D19 -1.22677 -0.00007 0.00000 0.00000 -0.00009 -1.22686 D20 -0.98467 0.00014 0.00000 -0.00056 -0.00056 -0.98522 D21 1.26257 0.00008 0.00000 0.00076 0.00085 1.26341 D22 -3.00462 0.00013 0.00000 0.00478 0.00508 -2.99954 D23 1.13566 0.00014 0.00000 0.00021 0.00007 1.13574 D24 -2.90029 0.00009 0.00000 0.00153 0.00148 -2.89881 D25 -0.88430 0.00013 0.00000 0.00555 0.00571 -0.87858 D26 -3.11276 0.00008 0.00000 0.00032 0.00018 -3.11258 D27 -0.86553 0.00002 0.00000 0.00164 0.00159 -0.86394 D28 1.15046 0.00007 0.00000 0.00566 0.00582 1.15629 D29 0.59318 -0.00003 0.00000 -0.00158 -0.00167 0.59151 D30 -2.79129 -0.00002 0.00000 -0.00166 -0.00176 -2.79305 D31 -2.99629 0.00003 0.00000 0.00001 0.00002 -2.99626 D32 -0.09756 0.00004 0.00000 -0.00007 -0.00007 -0.09763 D33 -1.13554 -0.00003 0.00000 -0.00100 -0.00088 -1.13642 D34 1.76318 -0.00002 0.00000 -0.00108 -0.00098 1.76221 D35 -0.56238 0.00012 0.00000 0.00160 0.00159 -0.56079 D36 -2.73549 0.00017 0.00000 0.00337 0.00374 -2.73175 D37 1.54707 0.00014 0.00000 0.00270 0.00275 1.54981 D38 3.01167 0.00003 0.00000 0.00019 0.00007 3.01175 D39 0.83857 0.00008 0.00000 0.00195 0.00223 0.84079 D40 -1.16206 0.00004 0.00000 0.00129 0.00123 -1.16084 D41 1.22716 0.00007 0.00000 -0.00006 0.00003 1.22719 D42 -0.94595 0.00012 0.00000 0.00171 0.00219 -0.94377 D43 -2.94658 0.00008 0.00000 0.00105 0.00119 -2.94539 D44 -1.26209 -0.00008 0.00000 -0.00083 -0.00092 -1.26300 D45 0.98517 -0.00014 0.00000 0.00049 0.00049 0.98565 D46 3.00508 -0.00013 0.00000 -0.00484 -0.00514 2.99994 D47 2.90072 -0.00009 0.00000 -0.00159 -0.00153 2.89918 D48 -1.13521 -0.00014 0.00000 -0.00027 -0.00013 -1.13535 D49 0.88470 -0.00013 0.00000 -0.00560 -0.00576 0.87894 D50 0.86599 -0.00002 0.00000 -0.00170 -0.00165 0.86434 D51 3.11324 -0.00008 0.00000 -0.00038 -0.00025 3.11299 D52 -1.15003 -0.00007 0.00000 -0.00571 -0.00588 -1.15591 D53 -1.72638 0.00025 0.00000 0.02862 0.02912 -1.69727 D54 2.53579 0.00018 0.00000 0.02895 0.02921 2.56500 D55 0.46192 0.00005 0.00000 0.02722 0.02767 0.48959 D56 -0.00024 0.00000 0.00000 0.00005 0.00005 -0.00020 D57 2.15463 -0.00019 0.00000 -0.00154 -0.00177 2.15285 D58 -2.09230 -0.00005 0.00000 0.00002 -0.00019 -2.09249 D59 -2.15518 0.00019 0.00000 0.00166 0.00190 -2.15328 D60 -0.00031 0.00000 0.00000 0.00008 0.00008 -0.00023 D61 2.03595 0.00014 0.00000 0.00164 0.00167 2.03762 D62 2.09173 0.00005 0.00000 0.00011 0.00032 2.09204 D63 -2.03659 -0.00014 0.00000 -0.00148 -0.00150 -2.03809 D64 -0.00033 0.00000 0.00000 0.00008 0.00008 -0.00025 D65 -0.48097 -0.00009 0.00000 -0.02365 -0.02418 -0.50515 D66 1.11768 0.00015 0.00000 -0.05188 -0.05131 1.06637 D67 1.72632 -0.00025 0.00000 -0.02867 -0.02917 1.69716 D68 -0.46196 -0.00005 0.00000 -0.02729 -0.02774 -0.48970 D69 -2.53584 -0.00018 0.00000 -0.02902 -0.02927 -2.56511 D70 0.48107 0.00009 0.00000 0.02368 0.02421 0.50528 D71 -1.11740 -0.00015 0.00000 0.05189 0.05131 -1.06609 D72 -0.00026 0.00000 0.00000 0.00004 0.00004 -0.00023 D73 -1.76814 0.00007 0.00000 -0.00003 0.00001 -1.76813 D74 1.97078 0.00007 0.00000 -0.01106 -0.01082 1.95996 D75 1.76783 -0.00007 0.00000 0.00007 0.00003 1.76787 D76 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D77 -2.54431 0.00000 0.00000 -0.01103 -0.01082 -2.55513 D78 -1.97118 -0.00006 0.00000 0.01112 0.01087 -1.96031 D79 2.54413 0.00001 0.00000 0.01106 0.01085 2.55497 D80 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D81 -2.07267 -0.00001 0.00000 -0.05361 -0.05341 -2.12607 D82 2.54567 -0.00005 0.00000 -0.05005 -0.04999 2.49569 D83 -0.07986 -0.00003 0.00000 -0.05859 -0.05836 -0.13822 D84 2.07295 0.00000 0.00000 0.05356 0.05336 2.12631 D85 0.08009 0.00002 0.00000 0.05855 0.05832 0.13841 D86 -2.54554 0.00005 0.00000 0.05003 0.04997 -2.49558 D87 2.68353 -0.00024 0.00000 0.02139 0.02009 2.70362 D88 -2.68396 0.00024 0.00000 -0.02132 -0.02002 -2.70398 D89 0.57156 -0.00003 0.00000 0.01933 0.01756 0.58912 D90 1.48725 0.00045 0.00000 -0.02338 -0.02254 1.46471 D91 -1.48769 -0.00045 0.00000 0.02345 0.02261 -1.46508 D92 -0.57200 0.00003 0.00000 -0.01926 -0.01749 -0.58949 D93 1.95866 -0.00009 0.00000 -0.09316 -0.09345 1.86522 D94 -2.21306 0.00002 0.00000 -0.08832 -0.08844 -2.30150 D95 -0.12801 -0.00009 0.00000 -0.09404 -0.09394 -0.22195 D96 -1.95876 0.00009 0.00000 0.09318 0.09346 -1.86530 D97 2.21297 -0.00002 0.00000 0.08834 0.08846 2.30143 D98 0.12792 0.00009 0.00000 0.09405 0.09396 0.22188 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.184115 0.001800 NO RMS Displacement 0.023428 0.001200 NO Predicted change in Energy= 3.293164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219204 1.130659 -0.031873 2 6 0 0.669682 1.790885 0.801576 3 6 0 0.670109 -0.937657 0.802601 4 6 0 -0.219031 -0.278341 -0.031308 5 1 0 -0.733608 1.670988 -0.824253 6 1 0 -0.733294 -0.819431 -0.823259 7 6 0 1.040563 1.204627 2.146718 8 1 0 2.010328 1.601338 2.460806 9 1 0 0.311779 1.571406 2.882628 10 6 0 1.040956 -0.350258 2.147258 11 1 0 2.010986 -0.746279 2.461394 12 1 0 0.312542 -0.716897 2.883599 13 1 0 0.778212 -2.018070 0.715447 14 1 0 0.777483 2.871258 0.713575 15 6 0 2.658472 -0.266721 -0.176075 16 1 0 2.438486 -0.921981 -1.002823 17 6 0 2.658446 1.119505 -0.176406 18 1 0 2.438471 1.774392 -1.003450 19 6 0 4.387460 0.426741 1.101860 20 1 0 5.377617 0.426705 0.613992 21 1 0 4.503741 0.426955 2.191078 22 8 0 3.646766 1.574033 0.697875 23 8 0 3.646910 -0.720803 0.698302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385877 0.000000 3 C 2.401075 2.728542 0.000000 4 C 1.409000 2.401083 1.385883 0.000000 5 H 1.088316 2.151028 3.379661 2.166433 0.000000 6 H 2.166433 3.379671 2.151032 1.088316 2.490419 7 C 2.517686 1.513492 2.556026 2.920542 3.491682 8 H 3.377248 2.141565 3.315468 3.835866 4.280847 9 H 2.995082 2.122979 3.278767 3.492040 3.852755 10 C 2.920570 2.556011 1.513495 2.517715 4.008040 11 H 3.835757 3.315312 2.141535 3.377204 4.916448 12 H 3.492306 3.278923 2.123004 2.995260 4.532614 13 H 3.386418 3.811474 1.089300 2.139812 4.273807 14 H 2.139805 1.089299 3.811469 3.386424 2.467583 15 C 3.202263 3.024041 2.315501 2.881166 3.959932 16 H 3.495625 3.707312 2.527243 2.901812 4.100921 17 C 2.881299 2.315681 3.023881 3.202327 3.497123 18 H 2.901998 2.527253 3.707308 3.495868 3.178819 19 C 4.796062 3.971515 3.971125 4.795933 5.611007 20 H 5.677772 4.905183 4.904863 5.677673 6.400301 21 H 5.267155 4.300119 4.299624 5.266974 6.170062 22 O 3.959146 2.986772 3.896157 4.348262 4.638314 23 O 4.348322 3.896553 2.986510 3.958990 5.218024 6 7 8 9 10 6 H 0.000000 7 C 4.008010 0.000000 8 H 4.916571 1.093835 0.000000 9 H 4.532314 1.098734 1.750399 0.000000 10 C 3.491712 1.554885 2.201527 2.182947 0.000000 11 H 4.280814 2.201540 2.347618 2.904549 1.093834 12 H 3.852932 2.182948 2.904384 2.288303 1.098731 13 H 2.467591 3.535978 4.202916 4.218835 2.213755 14 H 4.273815 2.213768 2.487050 2.571242 3.535962 15 C 3.496915 3.190276 3.295888 4.270988 2.832174 16 H 3.178514 4.049229 4.306644 5.082970 3.493274 17 C 3.960024 2.832259 2.758098 3.881848 3.189967 18 H 4.101278 3.493184 3.494900 4.434594 4.048968 19 C 5.610807 3.591456 2.979458 4.592665 3.591055 20 H 6.400139 4.665238 4.016107 5.667429 4.664890 21 H 6.169784 3.549696 2.769303 4.400063 3.549206 22 O 5.217993 3.004646 2.405535 3.986890 3.548782 23 O 4.638002 3.549399 3.343226 4.598760 3.004625 11 12 13 14 15 11 H 0.000000 12 H 1.750381 0.000000 13 H 2.487069 2.571145 0.000000 14 H 4.202735 4.219008 4.889329 0.000000 15 C 2.757799 3.881707 2.719818 3.765171 0.000000 16 H 3.494914 4.434634 2.628759 4.482590 1.077623 17 C 3.295200 4.270746 3.764978 2.720060 1.386226 18 H 4.306004 5.082839 4.482615 2.628721 2.213389 19 C 2.978580 4.592109 4.376424 4.377027 2.259072 20 H 4.015344 5.666915 5.209774 5.210277 2.915269 21 H 2.768280 4.399333 4.694166 4.694958 3.080522 22 O 3.342099 4.598130 4.596968 3.148940 2.264705 23 O 2.405284 3.986672 3.148432 4.597472 1.395613 16 17 18 19 20 16 H 0.000000 17 C 2.213371 0.000000 18 H 2.696372 1.077621 0.000000 19 C 3.169738 2.259065 3.169708 0.000000 20 H 3.615457 2.915234 3.615378 1.103823 0.000000 21 H 4.035580 3.080539 4.035584 1.095407 1.803014 22 O 3.253060 1.395615 2.096337 1.424118 2.078279 23 O 2.096327 2.264710 3.253042 1.424125 2.078276 21 22 23 21 H 0.000000 22 O 2.068780 0.000000 23 O 2.068789 2.294837 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 2.115017 -0.704002 -0.737130 2 6 0 1.206545 -1.364242 0.074916 3 6 0 1.206044 1.364300 0.075925 4 6 0 2.114804 0.704999 -0.736571 5 1 0 2.648155 -1.244322 -1.517033 6 1 0 2.647772 1.246097 -1.516051 7 6 0 0.803724 -0.777990 1.410842 8 1 0 -0.173238 -1.174718 1.701747 9 1 0 1.514782 -1.144754 2.163900 10 6 0 0.803290 0.776895 1.411370 11 1 0 -0.173953 1.172899 1.702315 12 1 0 1.513955 1.143549 2.164849 13 1 0 1.100028 2.444710 -0.013780 14 1 0 1.100890 -2.444618 -0.015626 15 6 0 -0.758435 0.693326 -0.949825 16 1 0 -0.518834 1.348588 -1.771101 17 6 0 -0.758375 -0.692900 -0.950153 18 1 0 -0.518755 -1.347784 -1.771723 19 6 0 -2.517354 -0.000166 0.286572 20 1 0 -3.495611 -0.000149 -0.224738 21 1 0 -2.659542 -0.000381 1.372712 22 8 0 -1.767228 -1.147445 -0.099656 23 8 0 -1.767424 1.147391 -0.099237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9361075 1.0091480 0.9398212 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 650.5886136481 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= 1.000000 0.000028 -0.000558 0.000006 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488397858 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304779 -0.000232969 0.000123790 2 6 -0.001564741 0.000423120 0.000177996 3 6 -0.001566890 -0.000424690 0.000177740 4 6 0.000307354 0.000233821 0.000124119 5 1 0.000001509 -0.000024396 0.000003137 6 1 0.000000685 0.000024123 0.000003853 7 6 -0.000636137 0.000497306 0.000173966 8 1 0.000725687 0.000429187 0.000275112 9 1 0.000003133 0.000145918 -0.000010498 10 6 -0.000635400 -0.000498444 0.000173337 11 1 0.000726222 -0.000429931 0.000277524 12 1 0.000001627 -0.000145854 -0.000011208 13 1 -0.000026414 0.000012677 -0.000020326 14 1 -0.000025275 -0.000012891 -0.000020533 15 6 0.001286988 0.000123200 -0.000556212 16 1 0.000009867 -0.000036316 0.000017719 17 6 0.001282895 -0.000120089 -0.000553994 18 1 0.000009682 0.000036095 0.000017559 19 6 -0.000487975 -0.000000783 0.000119183 20 1 -0.000327770 -0.000000228 -0.000208135 21 1 -0.000567863 -0.000000017 -0.000547972 22 8 0.000588992 -0.000153071 0.000129843 23 8 0.000589043 0.000154231 0.000134001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566890 RMS 0.000456725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001376852 RMS 0.000216066 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 --- 0.00006 0.00146 0.00219 0.00478 0.01270 Eigenvalues --- 0.01367 0.01401 0.01489 0.01503 0.01607 Eigenvalues --- 0.01877 0.01902 0.02129 0.02245 0.02437 Eigenvalues --- 0.03034 0.03140 0.03352 0.03642 0.04135 Eigenvalues --- 0.04415 0.04580 0.04795 0.05175 0.05234 Eigenvalues --- 0.05689 0.05868 0.06109 0.06547 0.07143 Eigenvalues --- 0.08864 0.09276 0.11106 0.11839 0.12094 Eigenvalues --- 0.12438 0.15371 0.16154 0.18176 0.18218 Eigenvalues --- 0.23114 0.24194 0.26689 0.27395 0.29449 Eigenvalues --- 0.29916 0.30046 0.32159 0.32444 0.32878 Eigenvalues --- 0.34376 0.35303 0.35319 0.35467 0.35516 Eigenvalues --- 0.36562 0.38191 0.38357 0.41286 0.41292 Eigenvalues --- 0.437651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D96 D93 D95 1 0.49420 0.49386 0.22077 -0.22077 -0.21651 D98 D97 D94 A53 A52 1 0.21651 0.21260 -0.21260 -0.13935 -0.13935 RFO step: Lambda0=1.640833120D-04 Lambda=-3.30758161D-05. 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)= 0.02298633 RMS(Int)= 0.00076797 Iteration 2 RMS(Cart)= 0.00071931 RMS(Int)= 0.00035924 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00035924 Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61893 -0.00018 0.00000 -0.00027 -0.00015 2.61878 R2 2.66262 -0.00006 0.00000 0.00005 0.00030 2.66293 R3 2.05662 -0.00002 0.00000 0.00001 0.00001 2.05663 R4 2.86008 0.00023 0.00000 -0.00021 -0.00046 2.85963 R5 2.05848 -0.00001 0.00000 0.00004 0.00004 2.05852 R6 4.37600 0.00137 0.00000 0.00000 0.00000 4.37600 R7 2.61894 -0.00018 0.00000 -0.00027 -0.00015 2.61879 R8 2.86009 0.00023 0.00000 -0.00021 -0.00046 2.85963 R9 2.05848 -0.00001 0.00000 0.00004 0.00004 2.05852 R10 4.37566 0.00138 0.00000 0.00000 0.00000 4.37566 R11 2.05662 -0.00002 0.00000 0.00001 0.00001 2.05663 R12 2.06705 0.00073 0.00000 -0.00007 -0.00064 2.06641 R13 2.07631 0.00004 0.00000 -0.00002 -0.00002 2.07628 R14 2.93831 0.00083 0.00000 -0.00033 -0.00119 2.93712 R15 5.23322 0.00006 0.00000 0.20178 0.20185 5.43507 R16 2.06705 0.00073 0.00000 -0.00007 -0.00064 2.06641 R17 2.07630 0.00004 0.00000 -0.00002 -0.00002 2.07628 R18 5.23129 0.00006 0.00000 0.20222 0.20229 5.43358 R19 2.03641 0.00001 0.00000 0.00018 0.00018 2.03660 R20 2.61959 0.00012 0.00000 0.00044 0.00042 2.62001 R21 2.63733 -0.00008 0.00000 0.00276 0.00310 2.64042 R22 2.03641 0.00001 0.00000 0.00018 0.00018 2.03659 R23 2.63733 -0.00009 0.00000 0.00276 0.00310 2.64043 R24 2.08592 -0.00020 0.00000 0.00166 0.00166 2.08758 R25 2.07002 -0.00027 0.00000 -0.00236 -0.00195 2.06807 R26 2.69119 -0.00044 0.00000 -0.00195 -0.00187 2.68932 R27 2.69121 -0.00045 0.00000 -0.00195 -0.00187 2.68933 A1 2.06698 0.00015 0.00000 0.00011 0.00002 2.06701 A2 2.09959 -0.00005 0.00000 0.00001 0.00005 2.09965 A3 2.09074 -0.00009 0.00000 -0.00013 -0.00009 2.09065 A4 2.10265 0.00000 0.00000 0.00050 0.00040 2.10305 A5 2.07989 0.00008 0.00000 -0.00026 -0.00019 2.07970 A6 1.73021 -0.00003 0.00000 -0.00164 -0.00143 1.72877 A7 2.01721 -0.00005 0.00000 0.00032 0.00038 2.01759 A8 1.62341 0.00001 0.00000 0.00042 0.00019 1.62361 A9 1.74004 -0.00004 0.00000 0.00001 -0.00005 1.73999 A10 2.10268 0.00000 0.00000 0.00049 0.00038 2.10306 A11 2.07989 0.00008 0.00000 -0.00026 -0.00019 2.07970 A12 1.73023 -0.00003 0.00000 -0.00163 -0.00143 1.72880 A13 2.01718 -0.00005 0.00000 0.00032 0.00038 2.01756 A14 1.62347 0.00001 0.00000 0.00043 0.00020 1.62367 A15 1.73996 -0.00004 0.00000 0.00002 -0.00004 1.73992 A16 2.06696 0.00015 0.00000 0.00011 0.00003 2.06699 A17 2.09074 -0.00009 0.00000 -0.00013 -0.00009 2.09065 A18 2.09959 -0.00005 0.00000 0.00001 0.00006 2.09965 A19 1.90919 -0.00007 0.00000 0.00005 -0.00003 1.90916 A20 1.87909 0.00005 0.00000 -0.00061 -0.00050 1.87859 A21 1.96896 -0.00011 0.00000 0.00015 0.00035 1.96930 A22 1.84904 0.00003 0.00000 0.00122 0.00146 1.85050 A23 1.94159 0.00008 0.00000 -0.00162 -0.00196 1.93963 A24 1.91108 0.00003 0.00000 0.00091 0.00080 1.91188 A25 2.23506 -0.00029 0.00000 0.00987 0.00924 2.24430 A26 1.96897 -0.00011 0.00000 0.00015 0.00034 1.96932 A27 1.90915 -0.00007 0.00000 0.00007 -0.00001 1.90913 A28 1.87912 0.00005 0.00000 -0.00062 -0.00051 1.87861 A29 1.94161 0.00008 0.00000 -0.00163 -0.00196 1.93964 A30 1.91108 0.00003 0.00000 0.00091 0.00080 1.91188 A31 1.84902 0.00003 0.00000 0.00122 0.00146 1.85048 A32 2.23581 -0.00029 0.00000 0.00969 0.00907 2.24488 A33 1.54357 0.00003 0.00000 -0.00100 -0.00105 1.54252 A34 1.86486 -0.00006 0.00000 -0.00001 -0.00001 1.86485 A35 1.82255 0.00006 0.00000 -0.00577 -0.00543 1.81712 A36 2.22418 -0.00005 0.00000 0.00140 0.00149 2.22566 A37 2.01241 0.00004 0.00000 0.00432 0.00448 2.01689 A38 1.90237 0.00000 0.00000 -0.00190 -0.00228 1.90008 A39 1.86486 -0.00006 0.00000 -0.00002 -0.00002 1.86484 A40 1.54341 0.00003 0.00000 -0.00098 -0.00103 1.54239 A41 1.82264 0.00006 0.00000 -0.00579 -0.00545 1.81719 A42 2.22421 -0.00005 0.00000 0.00140 0.00149 2.22570 A43 1.90236 0.00000 0.00000 -0.00190 -0.00228 1.90008 A44 2.01243 0.00004 0.00000 0.00432 0.00448 2.01691 A45 1.92225 0.00029 0.00000 0.00385 0.00364 1.92589 A46 1.91899 -0.00023 0.00000 -0.00024 -0.00004 1.91895 A47 1.91897 -0.00023 0.00000 -0.00024 -0.00004 1.91893 A48 1.91466 -0.00015 0.00000 -0.00048 -0.00002 1.91464 A49 1.91466 -0.00015 0.00000 -0.00048 -0.00002 1.91464 A50 1.87372 0.00048 0.00000 -0.00258 -0.00373 1.87000 A51 0.87559 0.00034 0.00000 -0.03754 -0.03653 0.83906 A52 1.57215 0.00035 0.00000 -0.05347 -0.05402 1.51813 A53 1.57222 0.00035 0.00000 -0.05348 -0.05403 1.51819 A54 1.85840 -0.00023 0.00000 -0.00830 -0.00960 1.84880 A55 1.85840 -0.00023 0.00000 -0.00829 -0.00960 1.84880 D1 -0.59147 0.00003 0.00000 0.00146 0.00153 -0.58994 D2 2.99630 -0.00002 0.00000 -0.00004 -0.00006 2.99624 D3 1.13638 0.00003 0.00000 0.00107 0.00097 1.13735 D4 2.79298 0.00002 0.00000 0.00152 0.00161 2.79458 D5 0.09757 -0.00003 0.00000 0.00002 0.00002 0.09759 D6 -1.76236 0.00001 0.00000 0.00114 0.00105 -1.76131 D7 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00008 D8 -2.89999 -0.00002 0.00000 0.00004 0.00006 -2.89994 D9 2.89991 0.00002 0.00000 -0.00003 -0.00004 2.89986 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 2.73202 -0.00014 0.00000 -0.00336 -0.00371 2.72831 D12 -1.54951 -0.00011 0.00000 -0.00223 -0.00227 -1.55177 D13 0.56106 -0.00011 0.00000 -0.00140 -0.00139 0.55967 D14 -0.84053 -0.00006 0.00000 -0.00206 -0.00231 -0.84285 D15 1.16113 -0.00003 0.00000 -0.00092 -0.00087 1.16026 D16 -3.01149 -0.00003 0.00000 -0.00010 0.00001 -3.01148 D17 0.94410 -0.00011 0.00000 -0.00179 -0.00221 0.94188 D18 2.94576 -0.00008 0.00000 -0.00065 -0.00077 2.94499 D19 -1.22686 -0.00008 0.00000 0.00017 0.00011 -1.22675 D20 -0.98522 0.00013 0.00000 -0.00069 -0.00069 -0.98591 D21 1.26341 0.00008 0.00000 0.00044 0.00052 1.26393 D22 -2.99954 0.00013 0.00000 0.00411 0.00437 -2.99517 D23 1.13574 0.00012 0.00000 -0.00034 -0.00047 1.13527 D24 -2.89881 0.00007 0.00000 0.00079 0.00074 -2.89808 D25 -0.87858 0.00012 0.00000 0.00446 0.00459 -0.87399 D26 -3.11258 0.00007 0.00000 0.00007 -0.00004 -3.11262 D27 -0.86394 0.00002 0.00000 0.00120 0.00116 -0.86278 D28 1.15629 0.00007 0.00000 0.00488 0.00502 1.16131 D29 0.59151 -0.00003 0.00000 -0.00145 -0.00152 0.58999 D30 -2.79305 -0.00002 0.00000 -0.00149 -0.00158 -2.79463 D31 -2.99626 0.00002 0.00000 0.00002 0.00004 -2.99623 D32 -0.09763 0.00003 0.00000 -0.00003 -0.00002 -0.09766 D33 -1.13642 -0.00003 0.00000 -0.00107 -0.00097 -1.13740 D34 1.76221 -0.00001 0.00000 -0.00112 -0.00103 1.76117 D35 -0.56079 0.00011 0.00000 0.00131 0.00130 -0.55950 D36 -2.73175 0.00014 0.00000 0.00327 0.00361 -2.72814 D37 1.54981 0.00011 0.00000 0.00212 0.00216 1.55197 D38 3.01175 0.00003 0.00000 0.00004 -0.00007 3.01168 D39 0.84079 0.00006 0.00000 0.00199 0.00225 0.84304 D40 -1.16084 0.00003 0.00000 0.00085 0.00080 -1.16003 D41 1.22719 0.00008 0.00000 -0.00025 -0.00018 1.22700 D42 -0.94377 0.00011 0.00000 0.00171 0.00213 -0.94163 D43 -2.94539 0.00008 0.00000 0.00056 0.00068 -2.94471 D44 -1.26300 -0.00008 0.00000 -0.00051 -0.00059 -1.26359 D45 0.98565 -0.00013 0.00000 0.00061 0.00061 0.98626 D46 2.99994 -0.00013 0.00000 -0.00418 -0.00444 2.99549 D47 2.89918 -0.00007 0.00000 -0.00085 -0.00080 2.89839 D48 -1.13535 -0.00012 0.00000 0.00028 0.00040 -1.13495 D49 0.87894 -0.00012 0.00000 -0.00452 -0.00465 0.87428 D50 0.86434 -0.00002 0.00000 -0.00127 -0.00123 0.86311 D51 3.11299 -0.00007 0.00000 -0.00015 -0.00003 3.11296 D52 -1.15591 -0.00007 0.00000 -0.00494 -0.00508 -1.16099 D53 -1.69727 0.00017 0.00000 0.03159 0.03203 -1.66524 D54 2.56500 0.00013 0.00000 0.03163 0.03185 2.59685 D55 0.48959 0.00004 0.00000 0.03067 0.03107 0.52066 D56 -0.00020 0.00000 0.00000 0.00006 0.00006 -0.00013 D57 2.15285 -0.00011 0.00000 -0.00098 -0.00119 2.15166 D58 -2.09249 -0.00001 0.00000 0.00012 -0.00007 -2.09255 D59 -2.15328 0.00011 0.00000 0.00111 0.00133 -2.15195 D60 -0.00023 0.00000 0.00000 0.00008 0.00008 -0.00015 D61 2.03762 0.00010 0.00000 0.00117 0.00120 2.03882 D62 2.09204 0.00001 0.00000 0.00002 0.00021 2.09225 D63 -2.03809 -0.00010 0.00000 -0.00101 -0.00104 -2.03913 D64 -0.00025 0.00000 0.00000 0.00008 0.00008 -0.00017 D65 -0.50515 -0.00007 0.00000 -0.02734 -0.02778 -0.53294 D66 1.06637 0.00010 0.00000 -0.05241 -0.05194 1.01443 D67 1.69716 -0.00017 0.00000 -0.03163 -0.03206 1.66509 D68 -0.48970 -0.00004 0.00000 -0.03072 -0.03111 -0.52082 D69 -2.56511 -0.00013 0.00000 -0.03167 -0.03189 -2.59700 D70 0.50528 0.00007 0.00000 0.02735 0.02779 0.53308 D71 -1.06609 -0.00010 0.00000 0.05241 0.05194 -1.01415 D72 -0.00023 0.00000 0.00000 0.00004 0.00004 -0.00018 D73 -1.76813 0.00003 0.00000 0.00073 0.00075 -1.76738 D74 1.95996 0.00004 0.00000 -0.00755 -0.00733 1.95263 D75 1.76787 -0.00003 0.00000 -0.00066 -0.00069 1.76718 D76 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D77 -2.55513 0.00001 0.00000 -0.00825 -0.00806 -2.56319 D78 -1.96031 -0.00004 0.00000 0.00761 0.00739 -1.95292 D79 2.55497 -0.00001 0.00000 0.00829 0.00810 2.56307 D80 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D81 -2.12607 0.00010 0.00000 -0.04957 -0.04936 -2.17544 D82 2.49569 0.00003 0.00000 -0.04686 -0.04678 2.44891 D83 -0.13822 0.00007 0.00000 -0.05324 -0.05300 -0.19123 D84 2.12631 -0.00010 0.00000 0.04953 0.04932 2.17562 D85 0.13841 -0.00007 0.00000 0.05321 0.05297 0.19139 D86 -2.49558 -0.00003 0.00000 0.04682 0.04675 -2.44883 D87 2.70362 -0.00017 0.00000 0.01884 0.01768 2.72130 D88 -2.70398 0.00017 0.00000 -0.01877 -0.01761 -2.72159 D89 0.58912 0.00003 0.00000 0.01699 0.01540 0.60452 D90 1.46471 0.00037 0.00000 -0.02063 -0.01989 1.44482 D91 -1.46508 -0.00037 0.00000 0.02070 0.01996 -1.44512 D92 -0.58949 -0.00003 0.00000 -0.01692 -0.01533 -0.60482 D93 1.86522 -0.00009 0.00000 -0.08797 -0.08820 1.77702 D94 -2.30150 0.00002 0.00000 -0.08366 -0.08371 -2.38522 D95 -0.22195 0.00003 0.00000 -0.08602 -0.08592 -0.30787 D96 -1.86530 0.00009 0.00000 0.08799 0.08821 -1.77709 D97 2.30143 -0.00002 0.00000 0.08367 0.08372 2.38515 D98 0.22188 -0.00003 0.00000 0.08603 0.08593 0.30781 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.180233 0.001800 NO RMS Displacement 0.023158 0.001200 NO Predicted change in Energy= 4.958637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215310 1.130743 -0.039878 2 6 0 0.664697 1.790951 0.802823 3 6 0 0.665105 -0.937737 0.803828 4 6 0 -0.215140 -0.278417 -0.039329 5 1 0 -0.721334 1.670996 -0.837693 6 1 0 -0.721029 -0.819413 -0.836726 7 6 0 1.023249 1.204293 2.150857 8 1 0 1.990988 1.598851 2.472635 9 1 0 0.288166 1.571921 2.880030 10 6 0 1.023584 -0.349965 2.151400 11 1 0 1.991535 -0.743894 2.473305 12 1 0 0.288782 -0.717402 2.880950 13 1 0 0.773991 -2.018169 0.717606 14 1 0 0.773304 2.871344 0.715766 15 6 0 2.661962 -0.266835 -0.157421 16 1 0 2.448850 -0.923448 -0.985022 17 6 0 2.661926 1.119616 -0.157785 18 1 0 2.448796 1.775813 -0.985709 19 6 0 4.407116 0.426776 1.084515 20 1 0 5.359448 0.426710 0.524671 21 1 0 4.599116 0.427027 2.161915 22 8 0 3.637958 1.571694 0.734013 23 8 0 3.638106 -0.718402 0.734513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385796 0.000000 3 C 2.401162 2.728688 0.000000 4 C 1.409160 2.401170 1.385802 0.000000 5 H 1.088321 2.150991 3.379688 2.166524 0.000000 6 H 2.166524 3.379697 2.150996 1.088320 2.490409 7 C 2.517689 1.513249 2.555591 2.920437 3.491820 8 H 3.376329 2.141080 3.313180 3.834202 4.280207 9 H 2.995661 2.122390 3.278884 3.492811 3.853617 10 C 2.920454 2.555578 1.513253 2.517707 4.007954 11 H 3.834125 3.313072 2.141062 3.376302 4.914677 12 H 3.492990 3.278987 2.122404 2.995776 4.533550 13 H 3.386465 3.811640 1.089323 2.139642 4.273744 14 H 2.139636 1.089322 3.811634 3.386470 2.467389 15 C 3.200896 3.024172 2.315501 2.879548 3.957860 16 H 3.494387 3.707768 2.526249 2.899524 4.099135 17 C 2.879672 2.315681 3.024020 3.200943 3.494674 18 H 2.899685 2.526279 3.707742 3.494574 3.175314 19 C 4.809018 3.993247 3.992910 4.808906 5.616402 20 H 5.647327 4.896857 4.896580 5.647241 6.354542 21 H 5.340581 4.380305 4.379889 5.340429 6.233161 22 O 3.954872 2.982128 3.891012 4.343654 4.635035 23 O 4.343712 3.891359 2.981886 3.954734 5.213997 6 7 8 9 10 6 H 0.000000 7 C 4.007935 0.000000 8 H 4.914764 1.093497 0.000000 9 H 4.533346 1.098722 1.751085 0.000000 10 C 3.491841 1.554258 2.199306 2.182976 0.000000 11 H 4.280188 2.199313 2.342745 2.903426 1.093495 12 H 3.853730 2.182977 2.903318 2.289323 1.098720 13 H 2.467397 3.535618 4.200482 4.219105 2.213813 14 H 4.273750 2.213824 2.487686 2.570583 3.535606 15 C 3.494485 3.190257 3.293658 4.271069 2.832287 16 H 3.175050 4.048871 4.304303 5.082720 3.492479 17 C 3.957926 2.832359 2.756616 3.881705 3.190011 18 H 4.099412 3.492401 3.493000 4.433264 4.048656 19 C 5.616229 3.632103 3.022965 4.636915 3.631785 20 H 6.354402 4.695928 4.063866 5.707637 4.695657 21 H 6.232929 3.659383 2.876117 4.517827 3.658997 22 O 5.213960 2.996520 2.395006 3.978252 3.540722 23 O 4.634765 3.541223 3.332226 4.590307 2.996505 11 12 13 14 15 11 H 0.000000 12 H 1.751068 0.000000 13 H 2.487704 2.570502 0.000000 14 H 4.200354 4.219227 4.889513 0.000000 15 C 2.756406 3.881583 2.719793 3.765322 0.000000 16 H 3.493051 4.433293 2.627262 4.483366 1.077721 17 C 3.293133 4.270873 3.765143 2.720025 1.386451 18 H 4.303811 5.082601 4.483364 2.627257 2.214478 19 C 3.022291 4.636485 4.394539 4.395052 2.251458 20 H 4.063290 5.707249 5.200103 5.200526 2.867522 21 H 2.875326 4.517267 4.764094 4.764753 3.100537 22 O 3.331335 4.589801 4.592351 3.145737 2.264379 23 O 2.394838 3.978085 3.145287 4.592790 1.397252 16 17 18 19 20 16 H 0.000000 17 C 2.214460 0.000000 18 H 2.699260 1.077719 0.000000 19 C 3.152918 2.251449 3.152895 0.000000 20 H 3.545939 2.867489 3.545874 1.104699 0.000000 21 H 4.043593 3.100547 4.043592 1.094375 1.805179 22 O 3.254965 1.397253 2.100766 1.423128 2.078063 23 O 2.100755 2.264383 3.254955 1.423134 2.078060 21 22 23 21 H 0.000000 22 O 2.067121 0.000000 23 O 2.067130 2.290097 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 2.111034 -0.704160 -0.747541 2 6 0 1.209356 -1.364321 0.071968 3 6 0 1.208920 1.364367 0.072804 4 6 0 2.110848 0.705000 -0.747079 5 1 0 2.637687 -1.244458 -1.531861 6 1 0 2.637354 1.245951 -1.531047 7 6 0 0.815781 -0.777585 1.410162 8 1 0 -0.160018 -1.172127 1.706624 9 1 0 1.531603 -1.145169 2.158273 10 6 0 0.815431 0.776672 1.410606 11 1 0 -0.160584 1.170618 1.707143 12 1 0 1.530961 1.144154 2.159043 13 1 0 1.102317 2.444794 -0.016291 14 1 0 1.103058 -2.444719 -0.017828 15 6 0 -0.762197 0.693404 -0.940140 16 1 0 -0.527581 1.349969 -1.761942 17 6 0 -0.762150 -0.693047 -0.940422 18 1 0 -0.527507 -1.349291 -1.762471 19 6 0 -2.539136 -0.000139 0.255915 20 1 0 -3.476548 -0.000108 -0.328566 21 1 0 -2.759160 -0.000328 1.327944 22 8 0 -1.761100 -1.145076 -0.074347 23 8 0 -1.761263 1.145021 -0.073986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9411881 1.0073274 0.9376611 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 650.5475275576 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= 9.94D-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 0.000028 -0.000992 0.000007 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 8161751 trying DSYEV. SCF Done: E(RB3LYP) = -500.488324903 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330367 -0.000261220 0.000155182 2 6 -0.001784730 0.000476241 0.000174902 3 6 -0.001786817 -0.000478051 0.000175161 4 6 0.000332090 0.000261923 0.000155478 5 1 0.000000524 -0.000026235 0.000004981 6 1 -0.000000031 0.000026028 0.000005461 7 6 -0.000700763 0.000589382 0.000166442 8 1 0.000803539 0.000521518 0.000330741 9 1 0.000016005 0.000165465 -0.000005398 10 6 -0.000701044 -0.000589601 0.000166249 11 1 0.000805129 -0.000522516 0.000332290 12 1 0.000014781 -0.000165199 -0.000005815 13 1 -0.000028711 0.000015048 -0.000020385 14 1 -0.000027926 -0.000015221 -0.000020394 15 6 0.001423198 0.000191471 -0.000512701 16 1 0.000030200 -0.000045876 0.000025792 17 6 0.001419604 -0.000189121 -0.000510560 18 1 0.000029975 0.000045763 0.000025732 19 6 -0.000713526 -0.000000631 0.000359015 20 1 -0.000396170 -0.000000111 -0.000134589 21 1 -0.000612875 -0.000000209 -0.000463401 22 8 0.000773683 -0.000032834 -0.000203875 23 8 0.000773498 0.000033985 -0.000200310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786817 RMS 0.000517499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001584409 RMS 0.000247272 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 --- 0.00042 0.00146 0.00219 0.00481 0.01269 Eigenvalues --- 0.01367 0.01401 0.01487 0.01502 0.01606 Eigenvalues --- 0.01873 0.01901 0.02124 0.02244 0.02435 Eigenvalues --- 0.03026 0.03135 0.03351 0.03637 0.04130 Eigenvalues --- 0.04412 0.04571 0.04779 0.05169 0.05231 Eigenvalues --- 0.05658 0.05853 0.06099 0.06531 0.07139 Eigenvalues --- 0.08853 0.09272 0.11095 0.11839 0.12076 Eigenvalues --- 0.12430 0.15310 0.16075 0.18093 0.18135 Eigenvalues --- 0.23028 0.24159 0.26591 0.27313 0.29436 Eigenvalues --- 0.29718 0.29789 0.32139 0.32442 0.32873 Eigenvalues --- 0.34327 0.35302 0.35316 0.35467 0.35514 Eigenvalues --- 0.36554 0.38191 0.38357 0.41245 0.41284 Eigenvalues --- 0.437551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D96 D93 D98 1 0.51705 0.51653 0.20203 -0.20201 0.19373 D95 D97 D94 D66 D71 1 -0.19372 0.19233 -0.19231 -0.13766 0.13764 RFO step: Lambda0=5.438434468D-04 Lambda=-5.67085218D-05. 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)= 0.02260114 RMS(Int)= 0.00073690 Iteration 2 RMS(Cart)= 0.00066294 RMS(Int)= 0.00027929 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00027929 Iteration 1 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61878 -0.00021 0.00000 0.00008 0.00017 2.61895 R2 2.66293 -0.00008 0.00000 -0.00018 0.00002 2.66295 R3 2.05663 -0.00002 0.00000 0.00001 0.00001 2.05664 R4 2.85963 0.00029 0.00000 0.00001 -0.00014 2.85949 R5 2.05852 -0.00002 0.00000 0.00000 0.00000 2.05852 R6 4.37600 0.00158 0.00000 0.00000 0.00000 4.37600 R7 2.61879 -0.00021 0.00000 0.00008 0.00017 2.61896 R8 2.85963 0.00029 0.00000 0.00001 -0.00014 2.85950 R9 2.05852 -0.00002 0.00000 0.00000 0.00000 2.05852 R10 4.37566 0.00158 0.00000 0.00000 0.00000 4.37566 R11 2.05663 -0.00002 0.00000 0.00001 0.00001 2.05664 R12 2.06641 0.00083 0.00000 -0.00010 -0.00053 2.06588 R13 2.07628 0.00004 0.00000 0.00003 0.00003 2.07631 R14 2.93712 0.00101 0.00000 0.00000 -0.00069 2.93643 R15 5.43507 0.00005 0.00000 0.20421 0.20428 5.63935 R16 2.06641 0.00083 0.00000 -0.00010 -0.00053 2.06588 R17 2.07628 0.00004 0.00000 0.00003 0.00003 2.07631 R18 5.43358 0.00005 0.00000 0.20455 0.20462 5.63820 R19 2.03660 0.00000 0.00000 0.00019 0.00019 2.03679 R20 2.62001 0.00013 0.00000 0.00128 0.00126 2.62128 R21 2.64042 -0.00014 0.00000 0.00292 0.00315 2.64357 R22 2.03659 0.00000 0.00000 0.00019 0.00019 2.03678 R23 2.64043 -0.00014 0.00000 0.00292 0.00315 2.64357 R24 2.08758 -0.00027 0.00000 0.00105 0.00105 2.08863 R25 2.06807 -0.00023 0.00000 -0.00238 -0.00213 2.06594 R26 2.68932 -0.00042 0.00000 -0.00211 -0.00207 2.68725 R27 2.68933 -0.00042 0.00000 -0.00211 -0.00207 2.68726 A1 2.06701 0.00018 0.00000 0.00013 0.00007 2.06708 A2 2.09965 -0.00006 0.00000 0.00000 0.00003 2.09968 A3 2.09065 -0.00011 0.00000 -0.00018 -0.00015 2.09050 A4 2.10305 -0.00001 0.00000 -0.00032 -0.00043 2.10262 A5 2.07970 0.00009 0.00000 -0.00017 -0.00010 2.07960 A6 1.72877 -0.00004 0.00000 -0.00280 -0.00268 1.72609 A7 2.01759 -0.00006 0.00000 0.00043 0.00049 2.01808 A8 1.62361 0.00003 0.00000 0.00327 0.00316 1.62677 A9 1.73999 -0.00004 0.00000 -0.00019 -0.00025 1.73974 A10 2.10306 -0.00001 0.00000 -0.00033 -0.00043 2.10263 A11 2.07970 0.00009 0.00000 -0.00017 -0.00010 2.07960 A12 1.72880 -0.00004 0.00000 -0.00280 -0.00268 1.72613 A13 2.01756 -0.00006 0.00000 0.00043 0.00049 2.01806 A14 1.62367 0.00003 0.00000 0.00328 0.00317 1.62684 A15 1.73992 -0.00004 0.00000 -0.00018 -0.00024 1.73968 A16 2.06699 0.00018 0.00000 0.00013 0.00007 2.06706 A17 2.09065 -0.00011 0.00000 -0.00018 -0.00015 2.09050 A18 2.09965 -0.00006 0.00000 0.00000 0.00003 2.09968 A19 1.90916 -0.00006 0.00000 0.00132 0.00139 1.91055 A20 1.87859 0.00005 0.00000 -0.00114 -0.00110 1.87749 A21 1.96930 -0.00013 0.00000 0.00010 0.00025 1.96955 A22 1.85050 0.00001 0.00000 0.00049 0.00069 1.85119 A23 1.93963 0.00009 0.00000 -0.00117 -0.00157 1.93806 A24 1.91188 0.00004 0.00000 0.00042 0.00037 1.91225 A25 2.24430 -0.00034 0.00000 0.00324 0.00251 2.24681 A26 1.96932 -0.00013 0.00000 0.00010 0.00025 1.96956 A27 1.90913 -0.00006 0.00000 0.00133 0.00140 1.91054 A28 1.87861 0.00005 0.00000 -0.00115 -0.00111 1.87750 A29 1.93964 0.00009 0.00000 -0.00117 -0.00157 1.93807 A30 1.91188 0.00004 0.00000 0.00042 0.00037 1.91226 A31 1.85048 0.00001 0.00000 0.00050 0.00070 1.85118 A32 2.24488 -0.00034 0.00000 0.00310 0.00237 2.24725 A33 1.54252 0.00005 0.00000 -0.00151 -0.00154 1.54098 A34 1.86485 -0.00006 0.00000 -0.00009 -0.00008 1.86476 A35 1.81712 0.00006 0.00000 -0.00090 -0.00065 1.81646 A36 2.22566 -0.00007 0.00000 0.00068 0.00075 2.22641 A37 2.01689 0.00002 0.00000 0.00329 0.00341 2.02030 A38 1.90008 0.00003 0.00000 -0.00234 -0.00262 1.89747 A39 1.86484 -0.00006 0.00000 -0.00010 -0.00009 1.86474 A40 1.54239 0.00005 0.00000 -0.00150 -0.00153 1.54086 A41 1.81719 0.00006 0.00000 -0.00091 -0.00067 1.81653 A42 2.22570 -0.00007 0.00000 0.00068 0.00075 2.22645 A43 1.90008 0.00003 0.00000 -0.00233 -0.00261 1.89746 A44 2.01691 0.00002 0.00000 0.00329 0.00341 2.02032 A45 1.92589 0.00029 0.00000 0.00358 0.00348 1.92937 A46 1.91895 -0.00029 0.00000 -0.00091 -0.00076 1.91819 A47 1.91893 -0.00029 0.00000 -0.00091 -0.00076 1.91818 A48 1.91464 -0.00013 0.00000 0.00062 0.00092 1.91556 A49 1.91464 -0.00013 0.00000 0.00062 0.00092 1.91557 A50 1.87000 0.00054 0.00000 -0.00320 -0.00404 1.86596 A51 0.83906 0.00039 0.00000 -0.03447 -0.03360 0.80546 A52 1.51813 0.00038 0.00000 -0.04620 -0.04667 1.47146 A53 1.51819 0.00038 0.00000 -0.04622 -0.04669 1.47151 A54 1.84880 -0.00026 0.00000 -0.00973 -0.01070 1.83810 A55 1.84880 -0.00026 0.00000 -0.00973 -0.01070 1.83811 D1 -0.58994 0.00002 0.00000 -0.00013 -0.00011 -0.59006 D2 2.99624 -0.00002 0.00000 -0.00011 -0.00015 2.99610 D3 1.13735 0.00003 0.00000 0.00193 0.00187 1.13921 D4 2.79458 0.00001 0.00000 0.00009 0.00013 2.79472 D5 0.09759 -0.00003 0.00000 0.00012 0.00010 0.09769 D6 -1.76131 0.00002 0.00000 0.00216 0.00212 -1.75919 D7 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D8 -2.89994 -0.00002 0.00000 0.00020 0.00022 -2.89971 D9 2.89986 0.00002 0.00000 -0.00019 -0.00021 2.89965 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 2.72831 -0.00013 0.00000 -0.00038 -0.00070 2.72761 D12 -1.55177 -0.00012 0.00000 0.00027 0.00024 -1.55153 D13 0.55967 -0.00012 0.00000 0.00007 0.00012 0.55979 D14 -0.84285 -0.00005 0.00000 -0.00054 -0.00080 -0.84365 D15 1.16026 -0.00004 0.00000 0.00011 0.00014 1.16040 D16 -3.01148 -0.00004 0.00000 -0.00008 0.00001 -3.01147 D17 0.94188 -0.00010 0.00000 0.00096 0.00059 0.94247 D18 2.94499 -0.00009 0.00000 0.00161 0.00153 2.94651 D19 -1.22675 -0.00008 0.00000 0.00142 0.00140 -1.22535 D20 -0.98591 0.00015 0.00000 -0.00123 -0.00124 -0.98715 D21 1.26393 0.00008 0.00000 -0.00108 -0.00102 1.26291 D22 -2.99517 0.00012 0.00000 0.00185 0.00204 -2.99312 D23 1.13527 0.00014 0.00000 -0.00129 -0.00142 1.13385 D24 -2.89808 0.00007 0.00000 -0.00113 -0.00120 -2.89928 D25 -0.87399 0.00011 0.00000 0.00179 0.00187 -0.87212 D26 -3.11262 0.00009 0.00000 -0.00016 -0.00026 -3.11288 D27 -0.86278 0.00002 0.00000 -0.00001 -0.00004 -0.86283 D28 1.16131 0.00006 0.00000 0.00292 0.00302 1.16433 D29 0.58999 -0.00002 0.00000 0.00014 0.00012 0.59011 D30 -2.79463 -0.00001 0.00000 -0.00008 -0.00012 -2.79474 D31 -2.99623 0.00002 0.00000 0.00010 0.00013 -2.99609 D32 -0.09766 0.00003 0.00000 -0.00012 -0.00010 -0.09776 D33 -1.13740 -0.00003 0.00000 -0.00193 -0.00187 -1.13927 D34 1.76117 -0.00002 0.00000 -0.00215 -0.00211 1.75907 D35 -0.55950 0.00012 0.00000 -0.00014 -0.00018 -0.55968 D36 -2.72814 0.00013 0.00000 0.00031 0.00063 -2.72751 D37 1.55197 0.00012 0.00000 -0.00034 -0.00032 1.55166 D38 3.01168 0.00004 0.00000 0.00004 -0.00006 3.01162 D39 0.84304 0.00006 0.00000 0.00049 0.00075 0.84379 D40 -1.16003 0.00004 0.00000 -0.00016 -0.00020 -1.16023 D41 1.22700 0.00008 0.00000 -0.00147 -0.00146 1.22554 D42 -0.94163 0.00010 0.00000 -0.00102 -0.00065 -0.94228 D43 -2.94471 0.00008 0.00000 -0.00167 -0.00159 -2.94630 D44 -1.26359 -0.00008 0.00000 0.00102 0.00096 -1.26263 D45 0.98626 -0.00015 0.00000 0.00117 0.00117 0.98743 D46 2.99549 -0.00012 0.00000 -0.00191 -0.00210 2.99339 D47 2.89839 -0.00007 0.00000 0.00108 0.00114 2.89953 D48 -1.13495 -0.00015 0.00000 0.00123 0.00136 -1.13359 D49 0.87428 -0.00011 0.00000 -0.00185 -0.00192 0.87237 D50 0.86311 -0.00002 0.00000 -0.00005 -0.00002 0.86309 D51 3.11296 -0.00009 0.00000 0.00010 0.00020 3.11316 D52 -1.16099 -0.00006 0.00000 -0.00298 -0.00308 -1.16407 D53 -1.66524 0.00017 0.00000 0.03892 0.03923 -1.62602 D54 2.59685 0.00013 0.00000 0.03934 0.03946 2.63631 D55 0.52066 0.00002 0.00000 0.03918 0.03945 0.56011 D56 -0.00013 0.00000 0.00000 0.00005 0.00005 -0.00009 D57 2.15166 -0.00010 0.00000 0.00098 0.00088 2.15254 D58 -2.09255 -0.00001 0.00000 0.00115 0.00103 -2.09153 D59 -2.15195 0.00010 0.00000 -0.00088 -0.00078 -2.15273 D60 -0.00015 0.00000 0.00000 0.00005 0.00005 -0.00010 D61 2.03882 0.00010 0.00000 0.00022 0.00020 2.03902 D62 2.09225 0.00001 0.00000 -0.00105 -0.00092 2.09133 D63 -2.03913 -0.00009 0.00000 -0.00012 -0.00009 -2.03922 D64 -0.00017 0.00000 0.00000 0.00006 0.00006 -0.00011 D65 -0.53294 -0.00005 0.00000 -0.03604 -0.03629 -0.56923 D66 1.01443 0.00010 0.00000 -0.05563 -0.05527 0.95916 D67 1.66509 -0.00017 0.00000 -0.03894 -0.03924 1.62585 D68 -0.52082 -0.00002 0.00000 -0.03920 -0.03947 -0.56028 D69 -2.59700 -0.00013 0.00000 -0.03937 -0.03948 -2.63648 D70 0.53308 0.00005 0.00000 0.03604 0.03629 0.56937 D71 -1.01415 -0.00010 0.00000 0.05561 0.05524 -0.95891 D72 -0.00018 0.00000 0.00000 0.00004 0.00004 -0.00015 D73 -1.76738 0.00001 0.00000 0.00182 0.00182 -1.76555 D74 1.95263 0.00005 0.00000 -0.00214 -0.00199 1.95065 D75 1.76718 -0.00001 0.00000 -0.00176 -0.00176 1.76542 D76 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D77 -2.56319 0.00004 0.00000 -0.00394 -0.00378 -2.56697 D78 -1.95292 -0.00005 0.00000 0.00220 0.00204 -1.95088 D79 2.56307 -0.00004 0.00000 0.00398 0.00382 2.56690 D80 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00009 D81 -2.17544 0.00019 0.00000 -0.04342 -0.04321 -2.21865 D82 2.44891 0.00009 0.00000 -0.04220 -0.04212 2.40679 D83 -0.19123 0.00016 0.00000 -0.04494 -0.04473 -0.23595 D84 2.17562 -0.00019 0.00000 0.04337 0.04317 2.21879 D85 0.19139 -0.00016 0.00000 0.04492 0.04470 0.23609 D86 -2.44883 -0.00009 0.00000 0.04217 0.04208 -2.40675 D87 2.72130 -0.00019 0.00000 0.01621 0.01534 2.73664 D88 -2.72159 0.00019 0.00000 -0.01615 -0.01528 -2.73687 D89 0.60452 0.00006 0.00000 0.01463 0.01343 0.61795 D90 1.44482 0.00044 0.00000 -0.01772 -0.01719 1.42763 D91 -1.44512 -0.00044 0.00000 0.01778 0.01725 -1.42787 D92 -0.60482 -0.00006 0.00000 -0.01457 -0.01337 -0.61819 D93 1.77702 -0.00004 0.00000 -0.07681 -0.07696 1.70006 D94 -2.38522 0.00006 0.00000 -0.07255 -0.07253 -2.45774 D95 -0.30787 0.00015 0.00000 -0.07332 -0.07326 -0.38113 D96 -1.77709 0.00004 0.00000 0.07683 0.07697 -1.70012 D97 2.38515 -0.00006 0.00000 0.07256 0.07254 2.45769 D98 0.30781 -0.00015 0.00000 0.07333 0.07327 0.38107 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.169868 0.001800 NO RMS Displacement 0.022917 0.001200 NO Predicted change in Energy= 1.240967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209321 1.130752 -0.047279 2 6 0 0.661197 1.791083 0.805274 3 6 0 0.661587 -0.937878 0.806264 4 6 0 -0.209156 -0.278419 -0.046743 5 1 0 -0.706230 1.670874 -0.850899 6 1 0 -0.705932 -0.819268 -0.849956 7 6 0 1.004117 1.204095 2.157144 8 1 0 1.968155 1.596930 2.490971 9 1 0 0.260075 1.572132 2.876987 10 6 0 1.004407 -0.349799 2.157689 11 1 0 1.968617 -0.742047 2.491696 12 1 0 0.260583 -0.717610 2.877870 13 1 0 0.771401 -2.018296 0.721039 14 1 0 0.770747 2.871462 0.719225 15 6 0 2.665991 -0.267170 -0.139285 16 1 0 2.458008 -0.924500 -0.967752 17 6 0 2.665948 1.119950 -0.139678 18 1 0 2.457923 1.776827 -0.968492 19 6 0 4.427172 0.426802 1.063509 20 1 0 5.339115 0.426702 0.439050 21 1 0 4.689006 0.427086 2.124941 22 8 0 3.635156 1.569132 0.763561 23 8 0 3.635302 -0.715785 0.764126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385888 0.000000 3 C 2.401302 2.728962 0.000000 4 C 1.409171 2.401309 1.385894 0.000000 5 H 1.088327 2.151097 3.379749 2.166447 0.000000 6 H 2.166446 3.379757 2.151103 1.088327 2.490142 7 C 2.517398 1.513176 2.555436 2.920102 3.491632 8 H 3.376601 2.141824 3.312191 3.833746 4.280876 9 H 2.994408 2.121517 3.278606 3.491836 3.852354 10 C 2.920111 2.555425 1.513180 2.517410 4.007618 11 H 3.833691 3.312116 2.141812 3.376584 4.914258 12 H 3.491955 3.278672 2.121526 2.994480 4.532473 13 H 3.386537 3.811904 1.089323 2.139662 4.273682 14 H 2.139657 1.089322 3.811898 3.386542 2.467420 15 C 3.198448 3.024532 2.315501 2.876657 3.954021 16 H 3.490843 3.707633 2.524766 2.894727 4.094145 17 C 2.876774 2.315681 3.024389 3.198483 3.490120 18 H 2.894864 2.524811 3.707588 3.490983 3.168109 19 C 4.819384 4.013790 4.013497 4.819287 5.618228 20 H 5.614032 4.886571 4.886327 5.613956 6.305405 21 H 5.404378 4.452556 4.452206 5.404252 6.285794 22 O 3.953435 2.982521 3.889607 4.341517 4.632976 23 O 4.341568 3.889908 2.982295 3.953310 5.210888 6 7 8 9 10 6 H 0.000000 7 C 4.007607 0.000000 8 H 4.914320 1.093219 0.000000 9 H 4.532336 1.098738 1.751331 0.000000 10 C 3.491646 1.553894 2.197644 2.182942 0.000000 11 H 4.280866 2.197647 2.338977 2.902239 1.093216 12 H 3.852424 2.182943 2.902170 2.289743 1.098736 13 H 2.467429 3.535584 4.199373 4.219092 2.214077 14 H 4.273686 2.214087 2.489437 2.570015 3.535575 15 C 3.489947 3.193748 3.298498 4.274267 2.836156 16 H 3.167881 4.050888 4.308171 5.083906 3.494514 17 C 3.954066 2.836222 2.763104 3.884966 3.193553 18 H 4.094354 3.494449 3.498589 4.433976 4.050711 19 C 5.618078 3.676618 3.074672 4.686702 3.676365 20 H 6.305281 4.727409 4.116211 5.749104 4.727195 21 H 6.285600 3.766057 2.984216 4.635961 3.765753 22 O 5.210848 2.999615 2.400753 3.982179 3.542137 23 O 4.632741 3.542538 3.333171 4.592484 2.999596 11 12 13 14 15 11 H 0.000000 12 H 1.751316 0.000000 13 H 2.489450 2.569949 0.000000 14 H 4.199284 4.219177 4.889758 0.000000 15 C 2.762951 3.884856 2.719571 3.765634 0.000000 16 H 3.498653 4.433993 2.625461 4.483533 1.077821 17 C 3.298095 4.274109 3.765465 2.719797 1.387121 18 H 4.307789 5.083800 4.483506 2.625486 2.215582 19 C 3.074153 4.686369 4.411400 4.411840 2.242782 20 H 4.115773 5.748808 5.188597 5.188963 2.821617 21 H 2.983604 4.635533 4.826848 4.827397 3.114691 22 O 3.332469 4.592085 4.590484 3.146882 2.264160 23 O 2.400631 3.982041 3.146477 4.590864 1.398918 16 17 18 19 20 16 H 0.000000 17 C 2.215564 0.000000 18 H 2.701327 1.077819 0.000000 19 C 3.135227 2.242772 3.135210 0.000000 20 H 3.479312 2.821585 3.479264 1.105256 0.000000 21 H 4.045848 3.114695 4.045845 1.093249 1.806896 22 O 3.255967 1.398917 2.104524 1.422032 2.077001 23 O 2.104515 2.264163 3.255964 1.422038 2.077000 21 22 23 21 H 0.000000 22 O 2.065969 0.000000 23 O 2.065978 2.284917 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 2.104068 -0.704232 -0.762671 2 6 0 1.212181 -1.364462 0.067582 3 6 0 1.211801 1.364500 0.068268 4 6 0 2.103906 0.704939 -0.762292 5 1 0 2.621207 -1.244445 -1.553362 6 1 0 2.620916 1.245697 -1.552695 7 6 0 0.835066 -0.777324 1.410249 8 1 0 -0.137139 -1.170114 1.719542 9 1 0 1.560593 -1.145291 2.148785 10 6 0 0.834782 0.776569 1.410620 11 1 0 -0.137591 1.168863 1.720003 12 1 0 1.560091 1.144452 2.149409 13 1 0 1.104199 2.444909 -0.019833 14 1 0 1.104838 -2.444849 -0.021103 15 6 0 -0.767965 0.693709 -0.927780 16 1 0 -0.539014 1.350947 -1.750772 17 6 0 -0.767930 -0.693412 -0.928023 18 1 0 -0.538943 -1.350380 -1.751219 19 6 0 -2.559117 -0.000117 0.229999 20 1 0 -3.454917 -0.000075 -0.417406 21 1 0 -2.847809 -0.000283 1.284443 22 8 0 -1.759758 -1.142487 -0.049627 23 8 0 -1.759890 1.142431 -0.049312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9443140 1.0040519 0.9347133 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 650.2819026990 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= 9.92D-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= 0.999998 0.000024 -0.002091 0.000005 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488172771 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328041 -0.000269395 0.000192922 2 6 -0.001827433 0.000456936 0.000138394 3 6 -0.001829484 -0.000458856 0.000138840 4 6 0.000329425 0.000270037 0.000193201 5 1 0.000000730 -0.000026323 0.000006305 6 1 0.000000293 0.000026137 0.000006696 7 6 -0.000717898 0.000632427 0.000124088 8 1 0.000957377 0.000596580 0.000244225 9 1 0.000038658 0.000162606 0.000011962 10 6 -0.000718702 -0.000632094 0.000123946 11 1 0.000959639 -0.000597763 0.000245412 12 1 0.000037579 -0.000162217 0.000011682 13 1 -0.000026788 0.000020419 -0.000014716 14 1 -0.000026135 -0.000020575 -0.000014645 15 6 0.001323542 0.000268521 -0.000372641 16 1 0.000039258 -0.000058301 0.000035728 17 6 0.001320232 -0.000266472 -0.000370696 18 1 0.000039033 0.000058218 0.000035664 19 6 -0.000858904 -0.000000722 0.000668074 20 1 -0.000390408 -0.000000075 -0.000005081 21 1 -0.000691501 -0.000000306 -0.000117828 22 8 0.000856658 0.000119933 -0.000642334 23 8 0.000856788 -0.000118715 -0.000639197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829484 RMS 0.000541683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562549 RMS 0.000251091 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 --- 0.00086 0.00146 0.00219 0.00480 0.01267 Eigenvalues --- 0.01366 0.01401 0.01485 0.01502 0.01606 Eigenvalues --- 0.01869 0.01901 0.02120 0.02242 0.02433 Eigenvalues --- 0.03017 0.03130 0.03351 0.03631 0.04124 Eigenvalues --- 0.04408 0.04561 0.04764 0.05162 0.05229 Eigenvalues --- 0.05621 0.05841 0.06089 0.06514 0.07134 Eigenvalues --- 0.08841 0.09268 0.11082 0.11839 0.12055 Eigenvalues --- 0.12424 0.15239 0.15993 0.17972 0.18084 Eigenvalues --- 0.22941 0.24120 0.26494 0.27214 0.29392 Eigenvalues --- 0.29423 0.29647 0.32117 0.32441 0.32869 Eigenvalues --- 0.34276 0.35302 0.35313 0.35466 0.35512 Eigenvalues --- 0.36546 0.38190 0.38356 0.41207 0.41276 Eigenvalues --- 0.437441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D96 D93 D97 1 0.53232 0.53149 0.19042 -0.19039 0.18286 D94 D98 D95 D66 D71 1 -0.18284 0.17703 -0.17701 -0.14018 0.14018 RFO step: Lambda0=1.146142471D-03 Lambda=-6.44901514D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.189 Iteration 1 RMS(Cart)= 0.02212623 RMS(Int)= 0.00072213 Iteration 2 RMS(Cart)= 0.00064214 RMS(Int)= 0.00023625 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00023624 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61895 -0.00023 0.00000 0.00015 0.00023 2.61918 R2 2.66295 -0.00010 0.00000 -0.00022 -0.00005 2.66290 R3 2.05664 -0.00002 0.00000 0.00001 0.00001 2.05665 R4 2.85949 0.00028 0.00000 -0.00011 -0.00020 2.85929 R5 2.05852 -0.00002 0.00000 -0.00004 -0.00004 2.05848 R6 4.37600 0.00156 0.00000 0.00000 0.00000 4.37600 R7 2.61896 -0.00023 0.00000 0.00015 0.00023 2.61919 R8 2.85950 0.00028 0.00000 -0.00011 -0.00020 2.85929 R9 2.05852 -0.00002 0.00000 -0.00004 -0.00004 2.05848 R10 4.37566 0.00156 0.00000 0.00000 0.00000 4.37566 R11 2.05664 -0.00002 0.00000 0.00001 0.00001 2.05665 R12 2.06588 0.00091 0.00000 -0.00020 -0.00055 2.06534 R13 2.07631 0.00004 0.00000 0.00006 0.00006 2.07638 R14 2.93643 0.00114 0.00000 0.00010 -0.00049 2.93594 R15 5.63935 -0.00006 0.00000 0.20482 0.20488 5.84423 R16 2.06588 0.00091 0.00000 -0.00020 -0.00055 2.06533 R17 2.07631 0.00004 0.00000 0.00007 0.00007 2.07637 R18 5.63820 -0.00006 0.00000 0.20529 0.20534 5.84354 R19 2.03679 0.00000 0.00000 0.00018 0.00018 2.03697 R20 2.62128 0.00009 0.00000 0.00150 0.00148 2.62276 R21 2.64357 -0.00017 0.00000 0.00309 0.00326 2.64683 R22 2.03678 0.00000 0.00000 0.00018 0.00018 2.03697 R23 2.64357 -0.00017 0.00000 0.00308 0.00325 2.64682 R24 2.08863 -0.00032 0.00000 0.00063 0.00063 2.08927 R25 2.06594 -0.00008 0.00000 -0.00142 -0.00123 2.06471 R26 2.68725 -0.00028 0.00000 -0.00184 -0.00181 2.68544 R27 2.68726 -0.00028 0.00000 -0.00184 -0.00181 2.68545 A1 2.06708 0.00019 0.00000 0.00018 0.00013 2.06721 A2 2.09968 -0.00007 0.00000 -0.00001 0.00001 2.09969 A3 2.09050 -0.00011 0.00000 -0.00022 -0.00020 2.09030 A4 2.10262 0.00000 0.00000 -0.00063 -0.00074 2.10189 A5 2.07960 0.00009 0.00000 -0.00006 0.00000 2.07960 A6 1.72609 -0.00003 0.00000 -0.00290 -0.00281 1.72328 A7 2.01808 -0.00006 0.00000 0.00050 0.00056 2.01863 A8 1.62677 0.00002 0.00000 0.00375 0.00370 1.63047 A9 1.73974 -0.00004 0.00000 -0.00027 -0.00033 1.73941 A10 2.10263 0.00000 0.00000 -0.00064 -0.00075 2.10188 A11 2.07960 0.00009 0.00000 -0.00006 0.00000 2.07960 A12 1.72613 -0.00003 0.00000 -0.00289 -0.00281 1.72332 A13 2.01806 -0.00006 0.00000 0.00051 0.00056 2.01862 A14 1.62684 0.00002 0.00000 0.00376 0.00371 1.63055 A15 1.73968 -0.00004 0.00000 -0.00027 -0.00033 1.73935 A16 2.06706 0.00019 0.00000 0.00018 0.00013 2.06719 A17 2.09050 -0.00011 0.00000 -0.00022 -0.00020 2.09030 A18 2.09968 -0.00007 0.00000 -0.00001 0.00002 2.09970 A19 1.91055 0.00000 0.00000 0.00202 0.00216 1.91272 A20 1.87749 0.00003 0.00000 -0.00131 -0.00130 1.87619 A21 1.96955 -0.00015 0.00000 0.00014 0.00027 1.96982 A22 1.85119 -0.00002 0.00000 0.00001 0.00019 1.85138 A23 1.93806 0.00009 0.00000 -0.00094 -0.00137 1.93670 A24 1.91225 0.00006 0.00000 0.00005 0.00004 1.91229 A25 2.24681 -0.00032 0.00000 -0.00058 -0.00133 2.24549 A26 1.96956 -0.00015 0.00000 0.00014 0.00027 1.96983 A27 1.91054 0.00000 0.00000 0.00204 0.00218 1.91272 A28 1.87750 0.00003 0.00000 -0.00132 -0.00132 1.87619 A29 1.93807 0.00009 0.00000 -0.00095 -0.00138 1.93669 A30 1.91226 0.00006 0.00000 0.00005 0.00004 1.91230 A31 1.85118 -0.00002 0.00000 0.00002 0.00019 1.85137 A32 2.24725 -0.00032 0.00000 -0.00077 -0.00151 2.24573 A33 1.54098 0.00007 0.00000 -0.00198 -0.00201 1.53897 A34 1.86476 -0.00005 0.00000 -0.00008 -0.00008 1.86468 A35 1.81646 0.00004 0.00000 0.00257 0.00276 1.81923 A36 2.22641 -0.00010 0.00000 0.00034 0.00040 2.22681 A37 2.02030 0.00000 0.00000 0.00240 0.00249 2.02279 A38 1.89747 0.00006 0.00000 -0.00261 -0.00283 1.89463 A39 1.86474 -0.00005 0.00000 -0.00010 -0.00009 1.86465 A40 1.54086 0.00007 0.00000 -0.00197 -0.00199 1.53887 A41 1.81653 0.00004 0.00000 0.00255 0.00275 1.81927 A42 2.22645 -0.00010 0.00000 0.00034 0.00040 2.22685 A43 1.89746 0.00006 0.00000 -0.00261 -0.00283 1.89464 A44 2.02032 0.00000 0.00000 0.00241 0.00249 2.02281 A45 1.92937 0.00023 0.00000 0.00193 0.00186 1.93123 A46 1.91819 -0.00031 0.00000 -0.00179 -0.00168 1.91651 A47 1.91818 -0.00031 0.00000 -0.00179 -0.00167 1.91650 A48 1.91556 -0.00003 0.00000 0.00281 0.00304 1.91860 A49 1.91557 -0.00003 0.00000 0.00281 0.00305 1.91861 A50 1.86596 0.00046 0.00000 -0.00415 -0.00482 1.86114 A51 0.80546 0.00042 0.00000 -0.03170 -0.03095 0.77451 A52 1.47146 0.00032 0.00000 -0.04447 -0.04485 1.42661 A53 1.47151 0.00032 0.00000 -0.04448 -0.04485 1.42665 A54 1.83810 -0.00020 0.00000 -0.01015 -0.01090 1.82720 A55 1.83811 -0.00020 0.00000 -0.01015 -0.01090 1.82721 D1 -0.59006 0.00001 0.00000 -0.00053 -0.00054 -0.59060 D2 2.99610 -0.00003 0.00000 -0.00020 -0.00024 2.99586 D3 1.13921 0.00001 0.00000 0.00196 0.00192 1.14114 D4 2.79472 0.00001 0.00000 -0.00028 -0.00026 2.79446 D5 0.09769 -0.00003 0.00000 0.00006 0.00004 0.09773 D6 -1.75919 0.00001 0.00000 0.00222 0.00220 -1.75699 D7 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D8 -2.89971 -0.00001 0.00000 0.00023 0.00025 -2.89946 D9 2.89965 0.00001 0.00000 -0.00021 -0.00023 2.89942 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 2.72761 -0.00011 0.00000 0.00082 0.00052 2.72814 D12 -1.55153 -0.00012 0.00000 0.00117 0.00115 -1.55038 D13 0.55979 -0.00011 0.00000 0.00043 0.00048 0.56028 D14 -0.84365 -0.00004 0.00000 0.00037 0.00011 -0.84353 D15 1.16040 -0.00005 0.00000 0.00072 0.00074 1.16114 D16 -3.01147 -0.00004 0.00000 -0.00002 0.00007 -3.01140 D17 0.94247 -0.00008 0.00000 0.00203 0.00169 0.94417 D18 2.94651 -0.00009 0.00000 0.00238 0.00232 2.94884 D19 -1.22535 -0.00008 0.00000 0.00164 0.00166 -1.22369 D20 -0.98715 0.00017 0.00000 -0.00122 -0.00124 -0.98839 D21 1.26291 0.00008 0.00000 -0.00160 -0.00155 1.26136 D22 -2.99312 0.00011 0.00000 0.00060 0.00075 -2.99238 D23 1.13385 0.00017 0.00000 -0.00152 -0.00165 1.13221 D24 -2.89928 0.00008 0.00000 -0.00189 -0.00196 -2.90124 D25 -0.87212 0.00010 0.00000 0.00030 0.00034 -0.87178 D26 -3.11288 0.00010 0.00000 -0.00022 -0.00031 -3.11319 D27 -0.86283 0.00001 0.00000 -0.00060 -0.00062 -0.86345 D28 1.16433 0.00004 0.00000 0.00160 0.00167 1.16600 D29 0.59011 -0.00001 0.00000 0.00054 0.00055 0.59066 D30 -2.79474 -0.00001 0.00000 0.00030 0.00028 -2.79446 D31 -2.99609 0.00003 0.00000 0.00018 0.00022 -2.99587 D32 -0.09776 0.00003 0.00000 -0.00006 -0.00004 -0.09780 D33 -1.13927 -0.00001 0.00000 -0.00197 -0.00193 -1.14120 D34 1.75907 -0.00001 0.00000 -0.00221 -0.00220 1.75687 D35 -0.55968 0.00011 0.00000 -0.00053 -0.00059 -0.56027 D36 -2.72751 0.00011 0.00000 -0.00093 -0.00063 -2.72814 D37 1.55166 0.00012 0.00000 -0.00128 -0.00127 1.55039 D38 3.01162 0.00004 0.00000 -0.00006 -0.00015 3.01146 D39 0.84379 0.00004 0.00000 -0.00045 -0.00019 0.84360 D40 -1.16023 0.00005 0.00000 -0.00081 -0.00083 -1.16106 D41 1.22554 0.00008 0.00000 -0.00173 -0.00175 1.22379 D42 -0.94228 0.00008 0.00000 -0.00213 -0.00179 -0.94407 D43 -2.94630 0.00009 0.00000 -0.00248 -0.00242 -2.94873 D44 -1.26263 -0.00008 0.00000 0.00152 0.00147 -1.26116 D45 0.98743 -0.00017 0.00000 0.00114 0.00115 0.98859 D46 2.99339 -0.00011 0.00000 -0.00068 -0.00082 2.99257 D47 2.89953 -0.00008 0.00000 0.00183 0.00189 2.90142 D48 -1.13359 -0.00017 0.00000 0.00145 0.00157 -1.13202 D49 0.87237 -0.00010 0.00000 -0.00037 -0.00040 0.87196 D50 0.86309 -0.00001 0.00000 0.00052 0.00055 0.86364 D51 3.11316 -0.00010 0.00000 0.00014 0.00023 3.11339 D52 -1.16407 -0.00004 0.00000 -0.00167 -0.00175 -1.16582 D53 -1.62602 0.00009 0.00000 0.04008 0.04032 -1.58570 D54 2.63631 0.00006 0.00000 0.04062 0.04068 2.67699 D55 0.56011 -0.00004 0.00000 0.04106 0.04126 0.60136 D56 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D57 2.15254 -0.00005 0.00000 0.00213 0.00209 2.15463 D58 -2.09153 0.00001 0.00000 0.00162 0.00153 -2.08999 D59 -2.15273 0.00005 0.00000 -0.00197 -0.00193 -2.15466 D60 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D61 2.03902 0.00006 0.00000 -0.00042 -0.00047 2.03855 D62 2.09133 -0.00001 0.00000 -0.00146 -0.00137 2.08996 D63 -2.03922 -0.00006 0.00000 0.00060 0.00065 -2.03858 D64 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00002 D65 -0.56923 0.00001 0.00000 -0.03782 -0.03800 -0.60723 D66 0.95916 0.00012 0.00000 -0.05511 -0.05479 0.90438 D67 1.62585 -0.00009 0.00000 -0.04011 -0.04034 1.58551 D68 -0.56028 0.00005 0.00000 -0.04109 -0.04128 -0.60157 D69 -2.63648 -0.00006 0.00000 -0.04065 -0.04071 -2.67719 D70 0.56937 -0.00001 0.00000 0.03782 0.03799 0.60736 D71 -0.95891 -0.00012 0.00000 0.05510 0.05477 -0.90413 D72 -0.00015 0.00000 0.00000 0.00005 0.00005 -0.00010 D73 -1.76555 -0.00001 0.00000 0.00261 0.00261 -1.76295 D74 1.95065 0.00005 0.00000 0.00173 0.00186 1.95251 D75 1.76542 0.00001 0.00000 -0.00253 -0.00253 1.76289 D76 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D77 -2.56697 0.00006 0.00000 -0.00084 -0.00072 -2.56769 D78 -1.95088 -0.00005 0.00000 -0.00167 -0.00179 -1.95267 D79 2.56690 -0.00006 0.00000 0.00089 0.00077 2.56767 D80 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D81 -2.21865 0.00027 0.00000 -0.03884 -0.03866 -2.25731 D82 2.40679 0.00017 0.00000 -0.03857 -0.03849 2.36830 D83 -0.23595 0.00026 0.00000 -0.03881 -0.03863 -0.27458 D84 2.21879 -0.00027 0.00000 0.03879 0.03861 2.25740 D85 0.23609 -0.00026 0.00000 0.03878 0.03860 0.27468 D86 -2.40675 -0.00017 0.00000 0.03853 0.03845 -2.36830 D87 2.73664 -0.00020 0.00000 0.01408 0.01334 2.74998 D88 -2.73687 0.00020 0.00000 -0.01401 -0.01327 -2.75014 D89 0.61795 0.00006 0.00000 0.01322 0.01222 0.63017 D90 1.42763 0.00046 0.00000 -0.01487 -0.01440 1.41324 D91 -1.42787 -0.00046 0.00000 0.01495 0.01448 -1.41340 D92 -0.61819 -0.00006 0.00000 -0.01314 -0.01214 -0.63033 D93 1.70006 0.00004 0.00000 -0.06941 -0.06952 1.63054 D94 -2.45774 0.00011 0.00000 -0.06635 -0.06631 -2.52405 D95 -0.38113 0.00032 0.00000 -0.06385 -0.06380 -0.44493 D96 -1.70012 -0.00004 0.00000 0.06943 0.06953 -1.63059 D97 2.45769 -0.00011 0.00000 0.06636 0.06632 2.52401 D98 0.38107 -0.00032 0.00000 0.06387 0.06382 0.44489 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.163878 0.001800 NO RMS Displacement 0.022491 0.001200 NO Predicted change in Energy= 2.685072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202785 1.130742 -0.054212 2 6 0 0.658138 1.791280 0.808069 3 6 0 0.658509 -0.938089 0.809040 4 6 0 -0.202621 -0.278402 -0.053695 5 1 0 -0.690513 1.670687 -0.863561 6 1 0 -0.690214 -0.819054 -0.862653 7 6 0 0.984710 1.203944 2.163711 8 1 0 1.944239 1.595245 2.511106 9 1 0 0.231049 1.572065 2.873487 10 6 0 0.984933 -0.349690 2.164261 11 1 0 1.944573 -0.740464 2.511923 12 1 0 0.231396 -0.717530 2.874310 13 1 0 0.769338 -2.018460 0.724803 14 1 0 0.768714 2.871613 0.723027 15 6 0 2.670206 -0.267563 -0.121024 16 1 0 2.466545 -0.925320 -0.950352 17 6 0 2.670154 1.120343 -0.121455 18 1 0 2.466417 1.777599 -0.951159 19 6 0 4.446856 0.426836 1.041808 20 1 0 5.316063 0.426694 0.358573 21 1 0 4.775727 0.427158 2.083735 22 8 0 3.636145 1.566357 0.789436 23 8 0 3.636291 -0.712938 0.790083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386012 0.000000 3 C 2.401477 2.729369 0.000000 4 C 1.409144 2.401485 1.386018 0.000000 5 H 1.088331 2.151220 3.379817 2.166303 0.000000 6 H 2.166303 3.379824 2.151228 1.088331 2.489741 7 C 2.516880 1.513069 2.555356 2.919588 3.491217 8 H 3.377326 2.143086 3.311783 3.833766 4.282053 9 H 2.992390 2.120474 3.278038 3.490085 3.850263 10 C 2.919584 2.555348 1.513073 2.516882 4.007087 11 H 3.833745 3.311761 2.143088 3.377327 4.914389 12 H 3.490109 3.278046 2.120475 2.992394 4.530472 13 H 3.386644 3.812272 1.089303 2.139758 4.273625 14 H 2.139753 1.089302 3.812266 3.386648 2.467555 15 C 3.195902 3.024973 2.315501 2.873636 3.950013 16 H 3.486514 3.707060 2.522820 2.889108 4.088251 17 C 2.873745 2.315681 3.024843 3.195922 3.485352 18 H 2.889217 2.522884 3.706992 3.486595 3.159953 19 C 4.828654 4.033698 4.033456 4.828573 5.618732 20 H 5.578867 4.874464 4.874255 5.578799 6.254605 21 H 5.463646 4.521359 4.521086 5.463549 6.333458 22 O 3.954603 2.986547 3.890880 4.341674 4.632845 23 O 4.341715 3.891121 2.986342 3.954495 5.209360 6 7 8 9 10 6 H 0.000000 7 C 4.007090 0.000000 8 H 4.914410 1.092930 0.000000 9 H 4.530443 1.098772 1.751250 0.000000 10 C 3.491222 1.553634 2.196210 2.182770 0.000000 11 H 4.282061 2.196204 2.335709 2.900807 1.092923 12 H 3.850268 2.182773 2.900806 2.289595 1.098770 13 H 2.467566 3.535637 4.198825 4.218822 2.214342 14 H 4.273626 2.214350 2.491626 2.569511 3.535633 15 C 3.485194 3.197849 3.305327 4.277944 2.840671 16 H 3.159765 4.053023 4.313669 5.084891 3.496761 17 C 3.950027 2.840721 2.771797 3.888825 3.197728 18 H 4.088369 3.496706 3.506166 4.434752 4.052899 19 C 5.618603 3.721426 3.128435 4.737048 3.721263 20 H 6.254490 4.756392 4.167506 5.787403 4.756255 21 H 6.333305 3.870607 3.092636 4.752748 3.870412 22 O 5.209316 3.008336 2.414028 3.992240 3.548282 23 O 4.632650 3.548546 3.339561 4.599727 3.008324 11 12 13 14 15 11 H 0.000000 12 H 1.751236 0.000000 13 H 2.491636 2.569471 0.000000 14 H 4.198797 4.218848 4.890073 0.000000 15 C 2.771748 3.888739 2.719258 3.765968 0.000000 16 H 3.506277 4.434762 2.623284 4.483250 1.077918 17 C 3.305110 4.277842 3.765812 2.719480 1.387906 18 H 4.313456 5.084801 4.483190 2.623349 2.216606 19 C 3.128137 4.736849 4.427652 4.428011 2.234022 20 H 4.167268 5.787230 5.175482 5.175794 2.777151 21 H 3.092267 4.752501 4.886603 4.887028 3.126790 22 O 3.339132 4.599474 4.590608 3.151232 2.263899 23 O 2.414001 3.992160 3.150884 4.590916 1.400641 16 17 18 19 20 16 H 0.000000 17 C 2.216588 0.000000 18 H 2.702919 1.077916 0.000000 19 C 3.117476 2.234010 3.117470 0.000000 20 H 3.414817 2.777123 3.414795 1.105591 0.000000 21 H 4.045640 3.126788 4.045638 1.092597 1.807802 22 O 3.256268 1.400639 2.107738 1.421074 2.075235 23 O 2.107730 2.263900 3.256272 1.421079 2.075234 21 22 23 21 H 0.000000 22 O 2.066793 0.000000 23 O 2.066802 2.279296 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 2.096368 -0.704303 -0.779136 2 6 0 1.215336 -1.364672 0.062721 3 6 0 1.215026 1.364696 0.063221 4 6 0 2.096235 0.704840 -0.778862 5 1 0 2.603024 -1.244399 -1.576671 6 1 0 2.602781 1.245342 -1.576192 7 6 0 0.856914 -0.777098 1.410188 8 1 0 -0.110550 -1.168314 1.734931 9 1 0 1.593622 -1.145118 2.137596 10 6 0 0.856725 0.776537 1.410469 11 1 0 -0.110831 1.167395 1.735345 12 1 0 1.593326 1.144477 2.138023 13 1 0 1.106247 2.445056 -0.023788 14 1 0 1.106763 -2.445017 -0.024722 15 6 0 -0.774206 0.694066 -0.913896 16 1 0 -0.551031 1.351676 -1.738305 17 6 0 -0.774187 -0.693840 -0.914091 18 1 0 -0.550966 -1.351243 -1.738651 19 6 0 -2.577797 -0.000088 0.206846 20 1 0 -3.430656 -0.000039 -0.496691 21 1 0 -2.931140 -0.000224 1.240730 22 8 0 -1.761397 -1.139674 -0.026151 23 8 0 -1.761488 1.139622 -0.025894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9469418 0.9999721 0.9312171 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 649.9066447172 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= 9.94D-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 0.000030 -0.002462 0.000007 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487878988 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316578 -0.000279773 0.000210553 2 6 -0.001730383 0.000422230 0.000078930 3 6 -0.001731764 -0.000424476 0.000079307 4 6 0.000317810 0.000280440 0.000210988 5 1 -0.000000831 -0.000025125 0.000008942 6 1 -0.000001194 0.000024920 0.000009317 7 6 -0.000761977 0.000644302 0.000158743 8 1 0.001168269 0.000685997 0.000102141 9 1 0.000059763 0.000150061 0.000037534 10 6 -0.000763987 -0.000642488 0.000158437 11 1 0.001172153 -0.000688256 0.000102600 12 1 0.000058697 -0.000149321 0.000037515 13 1 -0.000028661 0.000022279 -0.000007688 14 1 -0.000028032 -0.000022447 -0.000007586 15 6 0.001159359 0.000299413 -0.000167082 16 1 0.000044600 -0.000071552 0.000050062 17 6 0.001156720 -0.000297445 -0.000165271 18 1 0.000044454 0.000071571 0.000050056 19 6 -0.000943528 -0.000000698 0.000869208 20 1 -0.000308114 0.000000119 0.000146423 21 1 -0.001108182 -0.000000483 0.000175035 22 8 0.000953793 0.000352513 -0.001070832 23 8 0.000954455 -0.000351779 -0.001067330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731764 RMS 0.000576429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472072 RMS 0.000260652 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 --- 0.00128 0.00146 0.00219 0.00482 0.01265 Eigenvalues --- 0.01366 0.01402 0.01483 0.01503 0.01606 Eigenvalues --- 0.01865 0.01900 0.02115 0.02240 0.02430 Eigenvalues --- 0.03005 0.03123 0.03350 0.03624 0.04117 Eigenvalues --- 0.04405 0.04550 0.04748 0.05152 0.05227 Eigenvalues --- 0.05579 0.05828 0.06077 0.06497 0.07128 Eigenvalues --- 0.08826 0.09264 0.11068 0.11839 0.12033 Eigenvalues --- 0.12417 0.15158 0.15910 0.17857 0.18036 Eigenvalues --- 0.22847 0.24078 0.26399 0.27099 0.29077 Eigenvalues --- 0.29395 0.29494 0.32095 0.32439 0.32864 Eigenvalues --- 0.34224 0.35302 0.35310 0.35465 0.35509 Eigenvalues --- 0.36535 0.38190 0.38356 0.41171 0.41269 Eigenvalues --- 0.437321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D96 D93 D97 1 0.55401 0.54985 0.16160 -0.16153 0.15618 D94 D71 D66 D98 D95 1 -0.15615 0.15026 -0.15025 0.14585 -0.14578 RFO step: Lambda0=1.813200241D-03 Lambda=-1.12589782D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.201 Iteration 1 RMS(Cart)= 0.02193178 RMS(Int)= 0.00076194 Iteration 2 RMS(Cart)= 0.00065942 RMS(Int)= 0.00019111 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00019111 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61918 -0.00024 0.00000 0.00047 0.00053 2.61971 R2 2.66290 -0.00012 0.00000 -0.00067 -0.00055 2.66235 R3 2.05665 -0.00002 0.00000 0.00001 0.00001 2.05666 R4 2.85929 0.00028 0.00000 0.00039 0.00039 2.85968 R5 2.05848 -0.00002 0.00000 -0.00009 -0.00009 2.05839 R6 4.37600 0.00147 0.00000 0.00000 0.00000 4.37600 R7 2.61919 -0.00024 0.00000 0.00047 0.00053 2.61972 R8 2.85929 0.00028 0.00000 0.00039 0.00039 2.85969 R9 2.05848 -0.00002 0.00000 -0.00009 -0.00009 2.05839 R10 4.37566 0.00147 0.00000 0.00000 0.00000 4.37566 R11 2.05665 -0.00002 0.00000 0.00001 0.00001 2.05666 R12 2.06534 0.00095 0.00000 0.00028 0.00009 2.06542 R13 2.07638 0.00003 0.00000 0.00012 0.00012 2.07650 R14 2.93594 0.00127 0.00000 0.00095 0.00048 2.93643 R15 5.84423 -0.00026 0.00000 0.20561 0.20574 6.04997 R16 2.06533 0.00096 0.00000 0.00024 0.00004 2.06537 R17 2.07637 0.00003 0.00000 0.00012 0.00012 2.07650 R18 5.84354 -0.00026 0.00000 0.20772 0.20784 6.05138 R19 2.03697 0.00000 0.00000 0.00019 0.00019 2.03716 R20 2.62276 0.00012 0.00000 0.00228 0.00225 2.62501 R21 2.64683 -0.00021 0.00000 0.00253 0.00257 2.64940 R22 2.03697 0.00000 0.00000 0.00019 0.00019 2.03715 R23 2.64682 -0.00021 0.00000 0.00252 0.00257 2.64939 R24 2.08927 -0.00033 0.00000 0.00011 0.00011 2.08937 R25 2.06471 0.00001 0.00000 -0.00173 -0.00173 2.06297 R26 2.68544 -0.00015 0.00000 -0.00172 -0.00177 2.68368 R27 2.68545 -0.00015 0.00000 -0.00172 -0.00177 2.68368 A1 2.06721 0.00020 0.00000 0.00027 0.00024 2.06744 A2 2.09969 -0.00008 0.00000 -0.00007 -0.00005 2.09964 A3 2.09030 -0.00012 0.00000 -0.00031 -0.00030 2.09000 A4 2.10189 0.00000 0.00000 -0.00157 -0.00169 2.10020 A5 2.07960 0.00009 0.00000 0.00008 0.00013 2.07973 A6 1.72328 -0.00004 0.00000 -0.00436 -0.00435 1.71893 A7 2.01863 -0.00007 0.00000 0.00058 0.00064 2.01927 A8 1.63047 0.00003 0.00000 0.00724 0.00732 1.63779 A9 1.73941 -0.00003 0.00000 -0.00053 -0.00061 1.73879 A10 2.10188 0.00000 0.00000 -0.00164 -0.00176 2.10012 A11 2.07960 0.00009 0.00000 0.00008 0.00014 2.07974 A12 1.72332 -0.00004 0.00000 -0.00433 -0.00433 1.71899 A13 2.01862 -0.00007 0.00000 0.00059 0.00065 2.01927 A14 1.63055 0.00003 0.00000 0.00733 0.00741 1.63796 A15 1.73935 -0.00003 0.00000 -0.00054 -0.00062 1.73873 A16 2.06719 0.00020 0.00000 0.00026 0.00023 2.06742 A17 2.09030 -0.00012 0.00000 -0.00031 -0.00030 2.09000 A18 2.09970 -0.00008 0.00000 -0.00005 -0.00003 2.09966 A19 1.91272 0.00001 0.00000 0.00413 0.00452 1.91723 A20 1.87619 0.00004 0.00000 -0.00207 -0.00217 1.87402 A21 1.96982 -0.00017 0.00000 -0.00004 0.00005 1.96988 A22 1.85138 -0.00004 0.00000 -0.00107 -0.00093 1.85045 A23 1.93670 0.00010 0.00000 -0.00074 -0.00134 1.93536 A24 1.91229 0.00007 0.00000 -0.00033 -0.00025 1.91204 A25 2.24549 -0.00033 0.00000 -0.00749 -0.00831 2.23717 A26 1.96983 -0.00017 0.00000 -0.00006 0.00003 1.96987 A27 1.91272 0.00001 0.00000 0.00425 0.00465 1.91737 A28 1.87619 0.00004 0.00000 -0.00214 -0.00223 1.87395 A29 1.93669 0.00010 0.00000 -0.00078 -0.00139 1.93530 A30 1.91230 0.00007 0.00000 -0.00032 -0.00023 1.91207 A31 1.85137 -0.00004 0.00000 -0.00108 -0.00095 1.85042 A32 2.24573 -0.00033 0.00000 -0.00835 -0.00917 2.23657 A33 1.53897 0.00009 0.00000 -0.00271 -0.00272 1.53625 A34 1.86468 -0.00005 0.00000 -0.00013 -0.00012 1.86456 A35 1.81923 0.00003 0.00000 0.00819 0.00827 1.82750 A36 2.22681 -0.00012 0.00000 -0.00078 -0.00073 2.22608 A37 2.02279 -0.00002 0.00000 0.00082 0.00085 2.02364 A38 1.89463 0.00010 0.00000 -0.00236 -0.00248 1.89215 A39 1.86465 -0.00005 0.00000 -0.00018 -0.00018 1.86447 A40 1.53887 0.00009 0.00000 -0.00264 -0.00264 1.53623 A41 1.81927 0.00003 0.00000 0.00810 0.00818 1.82746 A42 2.22685 -0.00012 0.00000 -0.00078 -0.00073 2.22612 A43 1.89464 0.00010 0.00000 -0.00234 -0.00247 1.89217 A44 2.02281 -0.00002 0.00000 0.00082 0.00086 2.02367 A45 1.93123 0.00017 0.00000 0.00103 0.00104 1.93227 A46 1.91651 -0.00031 0.00000 -0.00254 -0.00247 1.91405 A47 1.91650 -0.00031 0.00000 -0.00254 -0.00247 1.91404 A48 1.91860 0.00001 0.00000 0.00353 0.00362 1.92222 A49 1.91861 0.00000 0.00000 0.00357 0.00365 1.92226 A50 1.86114 0.00045 0.00000 -0.00321 -0.00356 1.85758 A51 0.77451 0.00047 0.00000 -0.02918 -0.02864 0.74587 A52 1.42661 0.00035 0.00000 -0.03554 -0.03582 1.39078 A53 1.42665 0.00035 0.00000 -0.03552 -0.03580 1.39085 A54 1.82720 -0.00018 0.00000 -0.00905 -0.00948 1.81772 A55 1.82721 -0.00018 0.00000 -0.00905 -0.00948 1.81773 D1 -0.59060 -0.00001 0.00000 -0.00255 -0.00262 -0.59322 D2 2.99586 -0.00003 0.00000 -0.00039 -0.00046 2.99540 D3 1.14114 0.00000 0.00000 0.00295 0.00294 1.14408 D4 2.79446 -0.00001 0.00000 -0.00201 -0.00204 2.79242 D5 0.09773 -0.00003 0.00000 0.00015 0.00012 0.09785 D6 -1.75699 0.00001 0.00000 0.00349 0.00352 -1.75347 D7 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D8 -2.89946 0.00000 0.00000 0.00055 0.00058 -2.89888 D9 2.89942 0.00000 0.00000 -0.00042 -0.00045 2.89897 D10 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D11 2.72814 -0.00009 0.00000 0.00415 0.00384 2.73198 D12 -1.55038 -0.00012 0.00000 0.00389 0.00389 -1.54649 D13 0.56028 -0.00010 0.00000 0.00203 0.00214 0.56241 D14 -0.84353 -0.00003 0.00000 0.00196 0.00166 -0.84188 D15 1.16114 -0.00006 0.00000 0.00170 0.00170 1.16284 D16 -3.01140 -0.00005 0.00000 -0.00015 -0.00005 -3.01144 D17 0.94417 -0.00006 0.00000 0.00512 0.00478 0.94895 D18 2.94884 -0.00009 0.00000 0.00485 0.00483 2.95367 D19 -1.22369 -0.00007 0.00000 0.00300 0.00308 -1.22062 D20 -0.98839 0.00019 0.00000 -0.00194 -0.00197 -0.99035 D21 1.26136 0.00008 0.00000 -0.00376 -0.00373 1.25763 D22 -2.99238 0.00008 0.00000 -0.00289 -0.00282 -2.99519 D23 1.13221 0.00018 0.00000 -0.00270 -0.00284 1.12937 D24 -2.90124 0.00008 0.00000 -0.00452 -0.00460 -2.90584 D25 -0.87178 0.00008 0.00000 -0.00364 -0.00369 -0.87547 D26 -3.11319 0.00012 0.00000 -0.00059 -0.00066 -3.11385 D27 -0.86345 0.00001 0.00000 -0.00240 -0.00242 -0.86587 D28 1.16600 0.00001 0.00000 -0.00153 -0.00151 1.16450 D29 0.59066 0.00001 0.00000 0.00261 0.00268 0.59334 D30 -2.79446 0.00001 0.00000 0.00212 0.00215 -2.79231 D31 -2.99587 0.00003 0.00000 0.00033 0.00040 -2.99547 D32 -0.09780 0.00003 0.00000 -0.00016 -0.00013 -0.09793 D33 -1.14120 0.00000 0.00000 -0.00299 -0.00299 -1.14418 D34 1.75687 -0.00001 0.00000 -0.00349 -0.00352 1.75335 D35 -0.56027 0.00010 0.00000 -0.00259 -0.00269 -0.56296 D36 -2.72814 0.00009 0.00000 -0.00473 -0.00441 -2.73255 D37 1.55039 0.00012 0.00000 -0.00447 -0.00447 1.54592 D38 3.01146 0.00005 0.00000 -0.00028 -0.00039 3.01108 D39 0.84360 0.00003 0.00000 -0.00242 -0.00211 0.84148 D40 -1.16106 0.00006 0.00000 -0.00217 -0.00217 -1.16323 D41 1.22379 0.00007 0.00000 -0.00348 -0.00356 1.22023 D42 -0.94407 0.00006 0.00000 -0.00562 -0.00529 -0.94936 D43 -2.94873 0.00008 0.00000 -0.00537 -0.00535 -2.95407 D44 -1.26116 -0.00008 0.00000 0.00346 0.00342 -1.25774 D45 0.98859 -0.00019 0.00000 0.00161 0.00164 0.99022 D46 2.99257 -0.00008 0.00000 0.00260 0.00253 2.99510 D47 2.90142 -0.00008 0.00000 0.00426 0.00434 2.90576 D48 -1.13202 -0.00018 0.00000 0.00241 0.00256 -1.12947 D49 0.87196 -0.00008 0.00000 0.00340 0.00345 0.87541 D50 0.86364 -0.00001 0.00000 0.00211 0.00213 0.86577 D51 3.11339 -0.00012 0.00000 0.00027 0.00034 3.11372 D52 -1.16582 -0.00001 0.00000 0.00125 0.00123 -1.16458 D53 -1.58570 0.00003 0.00000 0.04636 0.04643 -1.53927 D54 2.67699 0.00000 0.00000 0.04732 0.04724 2.72423 D55 0.60136 -0.00011 0.00000 0.04876 0.04881 0.65018 D56 -0.00002 0.00000 0.00000 0.00037 0.00037 0.00035 D57 2.15463 -0.00004 0.00000 0.00531 0.00545 2.16008 D58 -2.08999 0.00002 0.00000 0.00333 0.00333 -2.08666 D59 -2.15466 0.00004 0.00000 -0.00446 -0.00459 -2.15924 D60 -0.00001 0.00000 0.00000 0.00048 0.00049 0.00049 D61 2.03855 0.00005 0.00000 -0.00150 -0.00163 2.03693 D62 2.08996 -0.00002 0.00000 -0.00251 -0.00251 2.08745 D63 -2.03858 -0.00005 0.00000 0.00243 0.00257 -2.03601 D64 -0.00002 0.00000 0.00000 0.00045 0.00045 0.00043 D65 -0.60723 0.00008 0.00000 -0.04554 -0.04555 -0.65278 D66 0.90438 0.00018 0.00000 -0.05786 -0.05753 0.84685 D67 1.58551 -0.00003 0.00000 -0.04647 -0.04652 1.53899 D68 -0.60157 0.00011 0.00000 -0.04891 -0.04894 -0.65051 D69 -2.67719 0.00000 0.00000 -0.04746 -0.04735 -2.72454 D70 0.60736 -0.00008 0.00000 0.04549 0.04549 0.65285 D71 -0.90413 -0.00018 0.00000 0.05786 0.05752 -0.84661 D72 -0.00010 0.00000 0.00000 0.00019 0.00019 0.00008 D73 -1.76295 -0.00002 0.00000 0.00423 0.00420 -1.75874 D74 1.95251 0.00006 0.00000 0.00835 0.00838 1.96089 D75 1.76289 0.00002 0.00000 -0.00392 -0.00390 1.75899 D76 0.00004 0.00000 0.00000 0.00012 0.00012 0.00017 D77 -2.56769 0.00008 0.00000 0.00424 0.00430 -2.56339 D78 -1.95267 -0.00006 0.00000 -0.00810 -0.00813 -1.96080 D79 2.56767 -0.00008 0.00000 -0.00405 -0.00411 2.56356 D80 -0.00007 0.00000 0.00000 0.00006 0.00007 0.00000 D81 -2.25731 0.00035 0.00000 -0.03136 -0.03123 -2.28854 D82 2.36830 0.00024 0.00000 -0.03265 -0.03258 2.33572 D83 -0.27458 0.00036 0.00000 -0.02859 -0.02848 -0.30306 D84 2.25740 -0.00035 0.00000 0.03116 0.03103 2.28843 D85 0.27468 -0.00036 0.00000 0.02849 0.02837 0.30306 D86 -2.36830 -0.00024 0.00000 0.03250 0.03243 -2.33587 D87 2.74998 -0.00022 0.00000 0.01278 0.01231 2.76229 D88 -2.75014 0.00022 0.00000 -0.01250 -0.01203 -2.76217 D89 0.63017 0.00006 0.00000 0.01294 0.01231 0.64248 D90 1.41324 0.00049 0.00000 -0.01233 -0.01203 1.40121 D91 -1.41340 -0.00049 0.00000 0.01264 0.01232 -1.40108 D92 -0.63033 -0.00006 0.00000 -0.01264 -0.01201 -0.64234 D93 1.63054 0.00019 0.00000 -0.05388 -0.05392 1.57662 D94 -2.52405 0.00021 0.00000 -0.05195 -0.05188 -2.57593 D95 -0.44493 0.00048 0.00000 -0.04763 -0.04763 -0.49255 D96 -1.63059 -0.00019 0.00000 0.05392 0.05396 -1.57663 D97 2.52401 -0.00021 0.00000 0.05197 0.05190 2.57590 D98 0.44489 -0.00048 0.00000 0.04767 0.04767 0.49256 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.150634 0.001800 NO RMS Displacement 0.022417 0.001200 NO Predicted change in Energy= 4.306641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194260 1.130602 -0.060130 2 6 0 0.656592 1.791515 0.812250 3 6 0 0.656909 -0.938392 0.813134 4 6 0 -0.194086 -0.278252 -0.059702 5 1 0 -0.672154 1.670314 -0.875487 6 1 0 -0.671804 -0.818578 -0.874753 7 6 0 0.963282 1.203981 2.172673 8 1 0 1.916445 1.593751 2.538945 9 1 0 0.197305 1.572021 2.869283 10 6 0 0.963191 -0.349909 2.173244 11 1 0 1.916123 -0.739453 2.540263 12 1 0 0.196876 -0.717373 2.869786 13 1 0 0.768946 -2.018663 0.729836 14 1 0 0.768382 2.871756 0.728224 15 6 0 2.674577 -0.268165 -0.104122 16 1 0 2.472737 -0.925453 -0.934395 17 6 0 2.674485 1.120933 -0.104706 18 1 0 2.472427 1.777530 -0.935470 19 6 0 4.468076 0.426992 1.016531 20 1 0 5.296232 0.426732 0.283990 21 1 0 4.855439 0.427480 2.037175 22 8 0 3.643994 1.564228 0.805864 23 8 0 3.644154 -0.710542 0.806830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386292 0.000000 3 C 2.401628 2.729908 0.000000 4 C 1.408854 2.401643 1.386297 0.000000 5 H 1.088337 2.151444 3.379822 2.165863 0.000000 6 H 2.165863 3.379823 2.151464 1.088337 2.488892 7 C 2.516088 1.513277 2.555772 2.918905 3.490472 8 H 3.380055 2.146582 3.313095 3.835583 4.285446 9 H 2.988249 2.119081 3.277370 3.486494 3.845636 10 C 2.918829 2.555778 1.513281 2.516042 4.006296 11 H 3.835735 3.313343 2.146664 3.380163 4.916655 12 H 3.486031 3.277090 2.119033 2.987905 4.525852 13 H 3.386692 3.812725 1.089255 2.140054 4.273450 14 H 2.140046 1.089255 3.812724 3.386697 2.467893 15 C 3.191976 3.025605 2.315501 2.869025 3.943769 16 H 3.479163 3.705546 2.520170 2.880261 4.078213 17 C 2.869107 2.315681 3.025535 3.191933 3.477918 18 H 2.880270 2.520312 3.705395 3.479008 3.146979 19 C 4.836491 4.053525 4.053472 4.836465 5.616720 20 H 5.546112 4.864972 4.864861 5.546054 6.205845 21 H 5.512942 4.581631 4.581651 5.512952 6.370441 22 O 3.958557 2.996042 3.896901 4.344513 4.633285 23 O 4.344520 3.896902 2.995928 3.958514 5.208567 6 7 8 9 10 6 H 0.000000 7 C 4.006377 0.000000 8 H 4.916472 1.092976 0.000000 9 H 4.526380 1.098836 1.750726 0.000000 10 C 3.490436 1.553889 2.195505 2.182857 0.000000 11 H 4.285552 2.195441 2.333204 2.899224 1.092944 12 H 3.845312 2.182875 2.899598 2.289394 1.098835 13 H 2.467928 3.536238 4.199900 4.218651 2.214927 14 H 4.273434 2.214925 2.496008 2.568963 3.536263 15 C 3.477800 3.206172 3.320737 4.285358 2.849898 16 H 3.146922 4.057933 4.326655 5.087528 3.502486 17 C 3.943643 2.849837 2.790532 3.896731 3.206394 18 H 4.077946 3.502432 3.523414 4.437855 4.058065 19 C 5.616651 3.771466 3.192160 4.794087 3.771708 20 H 6.205718 4.790166 4.227258 5.830479 4.790376 21 H 6.370431 3.971171 3.201506 4.868325 3.971453 22 O 5.208488 3.030538 2.447216 4.017142 3.566561 23 O 4.633237 3.566230 3.360798 4.620019 3.030628 11 12 13 14 15 11 H 0.000000 12 H 1.750680 0.000000 13 H 2.496005 2.569048 0.000000 14 H 4.200193 4.218383 4.890419 0.000000 15 C 2.791081 3.896783 2.718669 3.766362 0.000000 16 H 3.523871 4.437864 2.620626 4.481956 1.078017 17 C 3.321447 4.285501 3.766245 2.718894 1.389098 18 H 4.327285 5.087499 4.481760 2.620873 2.217402 19 C 3.192932 4.794505 4.443758 4.443842 2.226150 20 H 4.227990 5.830845 5.164790 5.164970 2.739815 21 H 3.202250 4.868895 4.938843 4.938813 3.134522 22 O 3.361640 4.620401 4.594431 3.159874 2.263958 23 O 2.447798 4.017407 3.159736 4.594464 1.402002 16 17 18 19 20 16 H 0.000000 17 C 2.217381 0.000000 18 H 2.702983 1.078015 0.000000 19 C 3.101064 2.226140 3.101109 0.000000 20 H 3.359314 2.739810 3.359407 1.105649 0.000000 21 H 4.042019 3.134500 4.042029 1.091679 1.807749 22 O 3.255589 1.401998 2.109576 1.420140 2.072713 23 O 2.109566 2.263947 3.255619 1.420143 2.072708 21 22 23 21 H 0.000000 22 O 2.067830 0.000000 23 O 2.067862 2.274770 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 2.085259 -0.704511 -0.800163 2 6 0 1.218463 -1.364977 0.056723 3 6 0 1.218434 1.364931 0.056483 4 6 0 2.085234 0.704343 -0.800315 5 1 0 2.577978 -1.244608 -1.606390 6 1 0 2.577891 1.244284 -1.606682 7 6 0 0.886920 -0.776851 1.411047 8 1 0 -0.072849 -1.166371 1.759921 9 1 0 1.639941 -1.144684 2.121749 10 6 0 0.887174 0.777038 1.410983 11 1 0 -0.072291 1.166833 1.760289 12 1 0 1.640615 1.144710 2.121324 13 1 0 1.108066 2.445179 -0.029300 14 1 0 1.108115 -2.445240 -0.028898 15 6 0 -0.782132 0.694536 -0.897378 16 1 0 -0.565013 1.351461 -1.724076 17 6 0 -0.782183 -0.694562 -0.897392 18 1 0 -0.564984 -1.351522 -1.724038 19 6 0 -2.595976 0.000026 0.190451 20 1 0 -3.410547 0.000070 -0.557168 21 1 0 -3.002007 -0.000002 1.203812 22 8 0 -1.768293 -1.137382 -0.004589 23 8 0 -1.768216 1.137388 -0.004558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9470309 0.9940495 0.9265140 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 649.2167096501 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= 0.999993 0.000116 -0.003637 0.000033 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487427007 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233812 -0.000232014 0.000208456 2 6 -0.001346472 0.000315720 0.000100065 3 6 -0.001341655 -0.000321839 0.000098678 4 6 0.000235787 0.000233719 0.000210785 5 1 -0.000002458 -0.000017837 0.000012382 6 1 -0.000002810 0.000017205 0.000013248 7 6 -0.000689311 0.000549811 0.000169611 8 1 0.001330379 0.000770687 -0.000318600 9 1 0.000092285 0.000087677 0.000088232 10 6 -0.000702884 -0.000536149 0.000167209 11 1 0.001349282 -0.000782739 -0.000322432 12 1 0.000089414 -0.000083639 0.000089668 13 1 -0.000031413 0.000024024 0.000008352 14 1 -0.000030030 -0.000024547 0.000008927 15 6 0.000822027 0.000367074 0.000014765 16 1 0.000024206 -0.000074852 0.000057736 17 6 0.000823492 -0.000364668 0.000016755 18 1 0.000024291 0.000075371 0.000058193 19 6 -0.000832315 -0.000001969 0.000787678 20 1 -0.000059793 0.000001304 0.000294612 21 1 -0.001439873 -0.000002593 0.000828373 22 8 0.000724027 0.000575946 -0.001301356 23 8 0.000730012 -0.000575691 -0.001291337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439873 RMS 0.000560767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001247850 RMS 0.000241045 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 --- 0.00146 0.00155 0.00219 0.00487 0.01263 Eigenvalues --- 0.01365 0.01403 0.01482 0.01504 0.01606 Eigenvalues --- 0.01860 0.01900 0.02111 0.02237 0.02428 Eigenvalues --- 0.02990 0.03115 0.03348 0.03616 0.04110 Eigenvalues --- 0.04400 0.04538 0.04736 0.05142 0.05226 Eigenvalues --- 0.05537 0.05817 0.06067 0.06481 0.07122 Eigenvalues --- 0.08812 0.09260 0.11055 0.11839 0.12014 Eigenvalues --- 0.12410 0.15072 0.15843 0.17766 0.17976 Eigenvalues --- 0.22778 0.24033 0.26317 0.26973 0.28829 Eigenvalues --- 0.29285 0.29421 0.32074 0.32437 0.32860 Eigenvalues --- 0.34184 0.35302 0.35308 0.35465 0.35507 Eigenvalues --- 0.36522 0.38189 0.38356 0.41142 0.41263 Eigenvalues --- 0.437211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D60 D63 D61 1 0.43241 -0.38602 0.21105 0.20019 0.20007 D64 D57 D59 D58 D62 1 0.18922 0.18190 0.18159 0.17092 0.17073 RFO step: Lambda0=1.458451418D-03 Lambda=-1.02509529D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.022 Iteration 1 RMS(Cart)= 0.02911355 RMS(Int)= 0.00082680 Iteration 2 RMS(Cart)= 0.00074671 RMS(Int)= 0.00039582 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00039582 Iteration 1 RMS(Cart)= 0.00006388 RMS(Int)= 0.00001552 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61971 -0.00021 0.00000 -0.00001 0.00000 2.61971 R2 2.66235 -0.00010 0.00000 -0.00003 -0.00002 2.66232 R3 2.05666 -0.00002 0.00000 0.00005 0.00005 2.05671 R4 2.85968 0.00014 0.00000 -0.00043 0.00002 2.85970 R5 2.05839 -0.00003 0.00000 0.00016 0.00016 2.05855 R6 4.37600 0.00113 0.00000 0.00000 0.00000 4.37600 R7 2.61972 -0.00021 0.00000 0.00000 -0.00001 2.61972 R8 2.85969 0.00014 0.00000 0.00045 0.00088 2.86057 R9 2.05839 -0.00003 0.00000 -0.00016 -0.00016 2.05823 R10 4.37566 0.00113 0.00000 0.00000 0.00000 4.37566 R11 2.05666 -0.00002 0.00000 -0.00005 -0.00005 2.05661 R12 2.06542 0.00084 0.00000 0.00451 0.00537 2.07080 R13 2.07650 0.00002 0.00000 -0.00024 -0.00024 2.07625 R14 2.93643 0.00125 0.00000 0.00014 0.00067 2.93709 R15 6.04997 -0.00054 0.00000 -0.18945 -0.18895 5.86102 R16 2.06537 0.00086 0.00000 -0.00440 -0.00367 2.06169 R17 2.07650 0.00002 0.00000 0.00025 0.00025 2.07675 R18 6.05138 -0.00055 0.00000 0.19713 0.19748 6.24886 R19 2.03716 0.00000 0.00000 0.00008 0.00008 2.03724 R20 2.62501 0.00007 0.00000 0.00004 -0.00001 2.62500 R21 2.64940 -0.00020 0.00000 -0.00065 -0.00126 2.64814 R22 2.03715 0.00000 0.00000 -0.00007 -0.00007 2.03708 R23 2.64939 -0.00020 0.00000 0.00071 0.00013 2.64952 R24 2.08937 -0.00024 0.00000 -0.00001 -0.00001 2.08936 R25 2.06297 0.00029 0.00000 0.00003 -0.00095 2.06203 R26 2.68368 0.00012 0.00000 0.00030 -0.00020 2.68348 R27 2.68368 0.00012 0.00000 -0.00031 -0.00084 2.68284 A1 2.06744 0.00017 0.00000 0.00111 0.00100 2.06844 A2 2.09964 -0.00007 0.00000 -0.00202 -0.00197 2.09767 A3 2.09000 -0.00010 0.00000 0.00002 0.00007 2.09007 A4 2.10020 0.00000 0.00000 0.00670 0.00645 2.10664 A5 2.07973 0.00007 0.00000 -0.00086 -0.00080 2.07893 A6 1.71893 -0.00002 0.00000 -0.00141 -0.00164 1.71729 A7 2.01927 -0.00006 0.00000 -0.00129 -0.00119 2.01808 A8 1.63779 0.00001 0.00000 -0.01028 -0.00995 1.62784 A9 1.73879 -0.00001 0.00000 0.00122 0.00123 1.74003 A10 2.10012 0.00000 0.00000 -0.00671 -0.00699 2.09314 A11 2.07974 0.00007 0.00000 0.00086 0.00091 2.08065 A12 1.71899 -0.00001 0.00000 0.00129 0.00107 1.72007 A13 2.01927 -0.00006 0.00000 0.00128 0.00140 2.02066 A14 1.63796 0.00001 0.00000 0.01046 0.01079 1.64875 A15 1.73873 -0.00001 0.00000 -0.00121 -0.00121 1.73752 A16 2.06742 0.00018 0.00000 -0.00108 -0.00121 2.06621 A17 2.09000 -0.00010 0.00000 -0.00003 0.00003 2.09002 A18 2.09966 -0.00007 0.00000 0.00201 0.00207 2.10173 A19 1.91723 0.00006 0.00000 -0.01451 -0.01345 1.90378 A20 1.87402 0.00002 0.00000 0.00707 0.00688 1.88091 A21 1.96988 -0.00016 0.00000 0.00165 0.00072 1.97060 A22 1.85045 -0.00007 0.00000 0.00261 0.00229 1.85273 A23 1.93536 0.00008 0.00000 0.00534 0.00519 1.94055 A24 1.91204 0.00009 0.00000 -0.00198 -0.00143 1.91061 A25 2.23717 -0.00021 0.00000 0.07912 0.07965 2.31682 A26 1.96987 -0.00016 0.00000 -0.00171 -0.00258 1.96728 A27 1.91737 0.00005 0.00000 0.01454 0.01558 1.93295 A28 1.87395 0.00002 0.00000 -0.00709 -0.00734 1.86662 A29 1.93530 0.00008 0.00000 -0.00514 -0.00531 1.93000 A30 1.91207 0.00008 0.00000 0.00195 0.00250 1.91457 A31 1.85042 -0.00007 0.00000 -0.00272 -0.00301 1.84741 A32 2.23657 -0.00021 0.00000 -0.07960 -0.07901 2.15755 A33 1.53625 0.00009 0.00000 -0.00701 -0.00674 1.52952 A34 1.86456 -0.00003 0.00000 0.00484 0.00462 1.86919 A35 1.82750 -0.00004 0.00000 0.00771 0.00738 1.83488 A36 2.22608 -0.00013 0.00000 -0.00065 -0.00059 2.22549 A37 2.02364 -0.00004 0.00000 -0.00088 -0.00091 2.02273 A38 1.89215 0.00013 0.00000 -0.00105 -0.00098 1.89117 A39 1.86447 -0.00003 0.00000 -0.00485 -0.00507 1.85941 A40 1.53623 0.00009 0.00000 0.00689 0.00716 1.54340 A41 1.82746 -0.00004 0.00000 -0.00722 -0.00754 1.81992 A42 2.22612 -0.00013 0.00000 0.00059 0.00065 2.22677 A43 1.89217 0.00013 0.00000 0.00100 0.00105 1.89322 A44 2.02367 -0.00004 0.00000 0.00083 0.00081 2.02448 A45 1.93227 0.00001 0.00000 -0.00010 0.00024 1.93251 A46 1.91405 -0.00022 0.00000 0.00106 0.00109 1.91514 A47 1.91404 -0.00022 0.00000 -0.00126 -0.00123 1.91281 A48 1.92222 0.00009 0.00000 -0.00382 -0.00424 1.91798 A49 1.92226 0.00008 0.00000 0.00416 0.00370 1.92596 A50 1.85758 0.00026 0.00000 -0.00005 0.00044 1.85802 A51 0.74587 0.00045 0.00000 -0.00041 -0.00224 0.74363 A52 1.39078 0.00026 0.00000 -0.00532 -0.00513 1.38565 A53 1.39085 0.00026 0.00000 0.00387 0.00405 1.39490 A54 1.81772 -0.00009 0.00000 -0.00031 -0.00067 1.81705 A55 1.81773 -0.00009 0.00000 0.00006 -0.00030 1.81742 D1 -0.59322 -0.00003 0.00000 0.00617 0.00612 -0.58710 D2 2.99540 -0.00003 0.00000 -0.00492 -0.00493 2.99047 D3 1.14408 -0.00003 0.00000 -0.00521 -0.00512 1.13896 D4 2.79242 -0.00001 0.00000 0.01026 0.01020 2.80262 D5 0.09785 -0.00002 0.00000 -0.00083 -0.00084 0.09701 D6 -1.75347 -0.00001 0.00000 -0.00112 -0.00103 -1.75450 D7 0.00004 0.00000 0.00000 0.01752 0.01752 0.01756 D8 -2.89888 0.00001 0.00000 0.01316 0.01315 -2.88572 D9 2.89897 -0.00001 0.00000 0.01316 0.01316 2.91213 D10 0.00005 0.00000 0.00000 0.00880 0.00880 0.00885 D11 2.73198 -0.00005 0.00000 -0.05682 -0.05679 2.67519 D12 -1.54649 -0.00010 0.00000 -0.05734 -0.05730 -1.60379 D13 0.56241 -0.00007 0.00000 -0.05400 -0.05395 0.50846 D14 -0.84188 -0.00002 0.00000 -0.04608 -0.04610 -0.88798 D15 1.16284 -0.00006 0.00000 -0.04660 -0.04662 1.11622 D16 -3.01144 -0.00004 0.00000 -0.04326 -0.04326 -3.05471 D17 0.94895 -0.00004 0.00000 -0.05016 -0.04995 0.89900 D18 2.95367 -0.00008 0.00000 -0.05068 -0.05047 2.90320 D19 -1.22062 -0.00006 0.00000 -0.04734 -0.04711 -1.26773 D20 -0.99035 0.00018 0.00000 -0.02630 -0.02639 -1.01674 D21 1.25763 0.00007 0.00000 -0.02416 -0.02414 1.23348 D22 -2.99519 0.00005 0.00000 -0.02206 -0.02205 -3.01724 D23 1.12937 0.00018 0.00000 -0.02189 -0.02217 1.10720 D24 -2.90584 0.00007 0.00000 -0.01975 -0.01992 -2.92576 D25 -0.87547 0.00005 0.00000 -0.01765 -0.01783 -0.89330 D26 -3.11385 0.00011 0.00000 -0.02533 -0.02541 -3.13926 D27 -0.86587 0.00001 0.00000 -0.02318 -0.02316 -0.88903 D28 1.16450 -0.00001 0.00000 -0.02108 -0.02107 1.14342 D29 0.59334 0.00003 0.00000 0.00623 0.00628 0.59962 D30 -2.79231 0.00001 0.00000 0.01032 0.01037 -2.78193 D31 -2.99547 0.00003 0.00000 -0.00492 -0.00491 -3.00037 D32 -0.09793 0.00001 0.00000 -0.00083 -0.00081 -0.09874 D33 -1.14418 0.00003 0.00000 -0.00529 -0.00538 -1.14957 D34 1.75335 0.00001 0.00000 -0.00120 -0.00129 1.75206 D35 -0.56296 0.00007 0.00000 -0.05403 -0.05407 -0.61703 D36 -2.73255 0.00005 0.00000 -0.05708 -0.05709 -2.78964 D37 1.54592 0.00009 0.00000 -0.05746 -0.05746 1.48846 D38 3.01108 0.00004 0.00000 -0.04323 -0.04323 2.96784 D39 0.84148 0.00002 0.00000 -0.04628 -0.04625 0.79523 D40 -1.16323 0.00006 0.00000 -0.04667 -0.04662 -1.20986 D41 1.22023 0.00006 0.00000 -0.04741 -0.04763 1.17260 D42 -0.94936 0.00004 0.00000 -0.05046 -0.05066 -1.00001 D43 -2.95407 0.00008 0.00000 -0.05084 -0.05103 -3.00510 D44 -1.25774 -0.00007 0.00000 -0.02402 -0.02404 -1.28177 D45 0.99022 -0.00018 0.00000 -0.02628 -0.02618 0.96404 D46 2.99510 -0.00006 0.00000 -0.02188 -0.02187 2.97323 D47 2.90576 -0.00007 0.00000 -0.01962 -0.01943 2.88633 D48 -1.12947 -0.00017 0.00000 -0.02187 -0.02157 -1.15104 D49 0.87541 -0.00005 0.00000 -0.01747 -0.01726 0.85815 D50 0.86577 -0.00001 0.00000 -0.02308 -0.02310 0.84267 D51 3.11372 -0.00011 0.00000 -0.02534 -0.02525 3.08848 D52 -1.16458 0.00001 0.00000 -0.02094 -0.02094 -1.18552 D53 -1.53927 -0.00015 0.00000 -0.01220 -0.01276 -1.55203 D54 2.72423 -0.00016 0.00000 -0.01473 -0.01541 2.70881 D55 0.65018 -0.00027 0.00000 -0.01678 -0.01788 0.63230 D56 0.00035 0.00000 0.00000 0.07200 0.07198 0.07233 D57 2.16008 0.00001 0.00000 0.08592 0.08648 2.24656 D58 -2.08666 0.00002 0.00000 0.08074 0.08120 -2.00547 D59 -2.15924 -0.00001 0.00000 0.08578 0.08517 -2.07408 D60 0.00049 0.00000 0.00000 0.09969 0.09967 0.10016 D61 2.03693 0.00001 0.00000 0.09451 0.09438 2.13131 D62 2.08745 -0.00002 0.00000 0.08064 0.08017 2.16762 D63 -2.03601 -0.00001 0.00000 0.09455 0.09468 -1.94133 D64 0.00043 0.00000 0.00000 0.08938 0.08939 0.08982 D65 -0.65278 0.00022 0.00000 -0.00399 -0.00426 -0.65704 D66 0.84685 0.00028 0.00000 0.00748 0.00751 0.85436 D67 1.53899 0.00016 0.00000 -0.01337 -0.01263 1.52635 D68 -0.65051 0.00027 0.00000 -0.01804 -0.01682 -0.66733 D69 -2.72454 0.00017 0.00000 -0.01599 -0.01521 -2.73975 D70 0.65285 -0.00023 0.00000 -0.00289 -0.00272 0.65014 D71 -0.84661 -0.00028 0.00000 0.00908 0.00901 -0.83760 D72 0.00008 0.00000 0.00000 0.02991 0.02991 0.02999 D73 -1.75874 -0.00005 0.00000 0.02447 0.02427 -1.73447 D74 1.96089 0.00000 0.00000 0.01970 0.01929 1.98018 D75 1.75899 0.00005 0.00000 0.02428 0.02448 1.78347 D76 0.00017 0.00000 0.00000 0.01885 0.01885 0.01901 D77 -2.56339 0.00005 0.00000 0.01408 0.01387 -2.54952 D78 -1.96080 0.00000 0.00000 0.01917 0.01959 -1.94121 D79 2.56356 -0.00005 0.00000 0.01374 0.01396 2.57751 D80 0.00000 0.00000 0.00000 0.00897 0.00898 0.00898 D81 -2.28854 0.00037 0.00000 -0.01623 -0.01589 -2.30443 D82 2.33572 0.00029 0.00000 -0.01182 -0.01160 2.32412 D83 -0.30306 0.00038 0.00000 -0.00747 -0.00748 -0.31054 D84 2.28843 -0.00037 0.00000 -0.01534 -0.01569 2.27274 D85 0.30306 -0.00038 0.00000 -0.00679 -0.00679 0.29627 D86 -2.33587 -0.00029 0.00000 -0.01083 -0.01105 -2.34692 D87 2.76229 -0.00021 0.00000 0.02191 0.02288 2.78517 D88 -2.76217 0.00021 0.00000 0.02160 0.02063 -2.74154 D89 0.64248 0.00000 0.00000 0.02319 0.02418 0.66666 D90 1.40121 0.00042 0.00000 0.02287 0.02192 1.42313 D91 -1.40108 -0.00042 0.00000 0.02304 0.02397 -1.37710 D92 -0.64234 0.00000 0.00000 0.02272 0.02172 -0.62063 D93 1.57662 0.00035 0.00000 0.00132 0.00149 1.57811 D94 -2.57593 0.00027 0.00000 -0.00059 -0.00026 -2.57619 D95 -0.49255 0.00057 0.00000 0.00228 0.00211 -0.49044 D96 -1.57663 -0.00034 0.00000 0.00286 0.00270 -1.57393 D97 2.57590 -0.00027 0.00000 0.00110 0.00080 2.57670 D98 0.49256 -0.00057 0.00000 0.00343 0.00360 0.49615 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.141412 0.001800 NO RMS Displacement 0.029114 0.001200 NO Predicted change in Energy= 1.703346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195682 1.130104 -0.051946 2 6 0 0.660238 1.784772 0.820187 3 6 0 0.654029 -0.944904 0.805922 4 6 0 -0.191508 -0.278644 -0.067564 5 1 0 -0.678499 1.677755 -0.859101 6 1 0 -0.663899 -0.810982 -0.890901 7 6 0 0.992564 1.187669 2.170399 8 1 0 1.977474 1.547565 2.488590 9 1 0 0.272137 1.584375 2.898934 10 6 0 0.933282 -0.365433 2.176201 11 1 0 1.851316 -0.782717 2.592577 12 1 0 0.123215 -0.702712 2.837837 13 1 0 0.767857 -2.024370 0.716009 14 1 0 0.770445 2.865773 0.743051 15 6 0 2.678585 -0.268936 -0.091732 16 1 0 2.488219 -0.941309 -0.912638 17 6 0 2.670863 1.119909 -0.116683 18 1 0 2.457616 1.761247 -0.956472 19 6 0 4.467566 0.454751 1.015743 20 1 0 5.295317 0.438847 0.282923 21 1 0 4.855059 0.482876 2.035413 22 8 0 3.641524 1.585787 0.781405 23 8 0 3.646151 -0.688370 0.831110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386292 0.000000 3 C 2.400750 2.729720 0.000000 4 C 1.408841 2.402345 1.386294 0.000000 5 H 1.088363 2.150274 3.380277 2.165915 0.000000 6 H 2.165845 3.379216 2.152690 1.088310 2.488983 7 C 2.520725 1.513290 2.554265 2.925847 3.494353 8 H 3.369155 2.138913 3.285618 3.817519 4.275299 9 H 3.022070 2.124141 3.305116 3.533542 3.877532 10 C 2.911327 2.556699 1.513748 2.511407 3.998188 11 H 3.852607 3.339467 2.156836 3.391692 4.936392 12 H 3.436823 3.247597 2.114024 2.953005 4.469532 13 H 3.386571 3.812085 1.089168 2.140543 4.275353 14 H 2.139619 1.089338 3.812973 3.386711 2.465303 15 C 3.196921 3.020437 2.315500 2.870211 3.955816 16 H 3.497838 3.711565 2.513507 2.886904 4.109802 17 C 2.867294 2.315681 3.030227 3.186147 3.475716 18 H 2.873413 2.527377 3.698947 3.459649 3.138737 19 C 4.831350 4.037691 4.067693 4.839256 5.611842 20 H 5.544460 4.856349 4.871329 5.544626 6.206898 21 H 5.503268 4.557218 4.604222 5.519988 6.358161 22 O 3.953008 2.988171 3.915371 4.346146 4.621939 23 O 4.341234 3.877141 3.003205 3.962715 5.211329 6 7 8 9 10 6 H 0.000000 7 C 4.013730 0.000000 8 H 4.894952 1.095818 0.000000 9 H 4.580038 1.098706 1.754398 0.000000 10 C 3.486633 1.554243 2.201700 2.182019 0.000000 11 H 4.296711 2.190459 2.336011 2.861955 1.091001 12 H 3.812447 2.185128 2.936665 2.292745 1.098967 13 H 2.470707 3.533120 4.167006 4.246638 2.216212 14 H 4.271495 2.214202 2.498299 2.556976 3.538520 15 C 3.479179 3.175153 3.232537 4.262609 2.863374 16 H 3.154886 4.034185 4.245434 5.081160 3.505765 17 C 3.930444 2.837608 2.729675 3.881181 3.237706 18 H 4.045308 3.500384 3.484917 4.435286 4.081666 19 C 5.618657 3.734440 3.092586 4.735408 3.809269 20 H 6.200983 4.757833 4.135493 5.778243 4.822729 21 H 6.379363 3.928590 3.101520 4.791883 4.014945 22 O 5.203631 3.017414 2.384325 3.979536 3.617636 23 O 4.642939 3.514930 3.245170 4.563468 3.045195 11 12 13 14 15 11 H 0.000000 12 H 1.747251 0.000000 13 H 2.497417 2.581568 0.000000 14 H 4.230899 4.188212 4.890218 0.000000 15 C 2.855496 3.911579 2.717512 3.763544 0.000000 16 H 3.566137 4.440297 2.604834 4.492875 1.078059 17 C 3.410533 4.306001 3.768461 2.720068 1.389091 18 H 4.408526 5.090904 4.470276 2.637214 2.217712 19 C 3.295830 4.851096 4.463600 4.422227 2.225012 20 H 4.322946 5.880593 5.172320 5.155206 2.736532 21 H 3.306754 4.943667 4.973161 4.902292 3.134806 22 O 3.477787 4.673825 4.614702 3.143712 2.264866 23 O 2.516565 4.054409 3.175330 4.572676 1.401336 16 17 18 19 20 16 H 0.000000 17 C 2.217099 0.000000 18 H 2.703085 1.077977 0.000000 19 C 3.096038 2.225526 3.104265 0.000000 20 H 3.348730 2.740673 3.367103 1.105644 0.000000 21 H 4.039956 3.131779 4.041453 1.091178 1.807481 22 O 3.253630 1.402065 2.110128 1.420037 2.073400 23 O 2.108421 2.262602 3.257097 1.419696 2.071443 21 22 23 21 H 0.000000 22 O 2.064369 0.000000 23 O 2.069691 2.274705 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 2.075874 -0.760920 -0.764781 2 6 0 1.195001 -1.369759 0.115664 3 6 0 1.241241 1.357018 -0.002333 4 6 0 2.092509 0.646118 -0.834064 5 1 0 2.565058 -1.345737 -1.541455 6 1 0 2.587297 1.139918 -1.668189 7 6 0 0.847248 -0.716816 1.435808 8 1 0 -0.148349 -1.050558 1.749209 9 1 0 1.548637 -1.095281 2.192098 10 6 0 0.929042 0.834395 1.383607 11 1 0 0.009866 1.280023 1.766770 12 1 0 1.731941 1.185500 2.046786 13 1 0 1.144786 2.433723 -0.135341 14 1 0 1.070454 -2.451287 0.077691 15 6 0 -0.776526 0.675319 -0.910874 16 1 0 -0.561690 1.313045 -1.753111 17 6 0 -0.788596 -0.713437 -0.882817 18 1 0 -0.569691 -1.389371 -1.693512 19 6 0 -2.595437 0.019482 0.190087 20 1 0 -3.409592 0.018786 -0.557977 21 1 0 -3.001524 0.035819 1.202755 22 8 0 -1.781894 -1.131055 0.014257 23 8 0 -1.754272 1.143182 -0.022696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9473603 0.9941654 0.9266605 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 649.2661921219 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= 0.999815 0.018358 -0.000082 0.005706 Ang= 2.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487312116 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087221 -0.000148919 -0.000033809 2 6 -0.001957361 0.000020083 0.000434130 3 6 -0.000577168 -0.000797053 0.000087292 4 6 0.000339235 0.000358124 0.000448965 5 1 0.000011886 -0.000067518 -0.000049240 6 1 -0.000008052 -0.000036941 0.000073887 7 6 0.000616732 0.001418522 0.000296229 8 1 -0.000394785 -0.000240889 0.000204087 9 1 0.000265246 0.000326007 -0.000036347 10 6 -0.001684737 0.000871292 -0.000113281 11 1 0.002599357 -0.001711799 -0.000950555 12 1 -0.000133287 0.000372213 0.000262299 13 1 -0.000136509 -0.000016363 -0.000054533 14 1 0.000069370 -0.000060808 0.000034667 15 6 0.000173454 0.000448641 -0.000247694 16 1 -0.000022905 -0.000004950 -0.000016876 17 6 0.001167579 -0.000224838 -0.000066476 18 1 0.000018280 0.000130728 0.000111256 19 6 -0.000574627 -0.000124918 0.000714753 20 1 -0.000037226 0.000285078 0.000280874 21 1 -0.001267795 -0.000504327 0.001142872 22 8 0.000168017 0.000479254 -0.002167660 23 8 0.001278075 -0.000770618 -0.000354843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599357 RMS 0.000723266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001711432 RMS 0.000306848 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 --- 0.00051 0.00155 0.00230 0.00486 0.01262 Eigenvalues --- 0.01365 0.01403 0.01481 0.01504 0.01606 Eigenvalues --- 0.01860 0.01899 0.02111 0.02235 0.02428 Eigenvalues --- 0.02992 0.03115 0.03348 0.03615 0.04110 Eigenvalues --- 0.04400 0.04538 0.04734 0.05142 0.05225 Eigenvalues --- 0.05534 0.05817 0.06067 0.06480 0.07121 Eigenvalues --- 0.08811 0.09257 0.11050 0.11838 0.12011 Eigenvalues --- 0.12403 0.15060 0.15841 0.17763 0.17959 Eigenvalues --- 0.22771 0.24018 0.26310 0.26951 0.28808 Eigenvalues --- 0.29274 0.29415 0.32073 0.32437 0.32860 Eigenvalues --- 0.34183 0.35302 0.35308 0.35465 0.35507 Eigenvalues --- 0.36510 0.38189 0.38355 0.41140 0.41258 Eigenvalues --- 0.437181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A25 A32 D64 1 0.44077 -0.42180 0.17754 -0.16386 0.16130 D61 D63 D60 D62 D58 1 0.15937 0.15593 0.15399 0.15142 0.15051 RFO step: Lambda0=6.092545318D-04 Lambda=-1.09475517D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.174 Iteration 1 RMS(Cart)= 0.02872711 RMS(Int)= 0.00294405 Iteration 2 RMS(Cart)= 0.00276572 RMS(Int)= 0.00031493 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00031491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031491 Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61971 -0.00004 0.00000 0.00019 0.00025 2.61997 R2 2.66232 -0.00011 0.00000 -0.00027 -0.00018 2.66215 R3 2.05671 0.00000 0.00000 0.00005 0.00005 2.05675 R4 2.85970 0.00030 0.00000 0.00149 0.00161 2.86132 R5 2.05855 -0.00006 0.00000 0.00008 0.00008 2.05864 R6 4.37600 0.00137 0.00000 0.00000 0.00000 4.37600 R7 2.61972 -0.00035 0.00000 -0.00056 -0.00053 2.61918 R8 2.86057 -0.00012 0.00000 -0.00031 -0.00023 2.86034 R9 2.05823 0.00001 0.00000 -0.00010 -0.00010 2.05813 R10 4.37566 0.00085 0.00000 0.00000 0.00000 4.37566 R11 2.05661 -0.00003 0.00000 -0.00005 -0.00005 2.05656 R12 2.07080 -0.00034 0.00000 0.00420 0.00456 2.07536 R13 2.07625 -0.00008 0.00000 -0.00019 -0.00019 2.07606 R14 2.93709 0.00094 0.00000 0.00109 0.00166 2.93875 R15 5.86102 0.00013 0.00000 -0.24035 -0.24055 5.62047 R16 2.06169 0.00171 0.00000 -0.00160 -0.00103 2.06067 R17 2.07675 0.00014 0.00000 0.00020 0.00020 2.07695 R18 6.24886 -0.00107 0.00000 0.13759 0.13780 6.38666 R19 2.03724 0.00002 0.00000 0.00014 0.00014 2.03738 R20 2.62500 0.00010 0.00000 -0.00022 -0.00030 2.62470 R21 2.64814 0.00066 0.00000 0.00408 0.00383 2.65197 R22 2.03708 -0.00001 0.00000 -0.00027 -0.00027 2.03681 R23 2.64952 -0.00070 0.00000 -0.00648 -0.00675 2.64277 R24 2.08936 -0.00022 0.00000 -0.00030 -0.00030 2.08907 R25 2.06203 0.00054 0.00000 0.00010 -0.00023 2.06179 R26 2.68348 0.00047 0.00000 -0.00188 -0.00198 2.68150 R27 2.68284 0.00004 0.00000 0.00228 0.00212 2.68495 A1 2.06844 0.00004 0.00000 0.00097 0.00087 2.06931 A2 2.09767 0.00007 0.00000 -0.00160 -0.00155 2.09612 A3 2.09007 -0.00011 0.00000 -0.00029 -0.00024 2.08983 A4 2.10664 0.00014 0.00000 0.00595 0.00598 2.11262 A5 2.07893 0.00005 0.00000 -0.00063 -0.00064 2.07829 A6 1.71729 -0.00011 0.00000 -0.00453 -0.00455 1.71274 A7 2.01808 -0.00014 0.00000 -0.00092 -0.00097 2.01711 A8 1.62784 0.00002 0.00000 -0.00570 -0.00596 1.62188 A9 1.74003 -0.00003 0.00000 -0.00003 0.00020 1.74023 A10 2.09314 -0.00023 0.00000 -0.00593 -0.00598 2.08716 A11 2.08065 0.00009 0.00000 0.00047 0.00046 2.08112 A12 1.72007 0.00005 0.00000 0.00435 0.00437 1.72443 A13 2.02066 0.00009 0.00000 0.00141 0.00145 2.02212 A14 1.64875 0.00003 0.00000 0.00377 0.00348 1.65223 A15 1.73752 0.00002 0.00000 0.00085 0.00105 1.73857 A16 2.06621 0.00029 0.00000 -0.00111 -0.00125 2.06496 A17 2.09002 -0.00007 0.00000 0.00037 0.00045 2.09047 A18 2.10173 -0.00021 0.00000 0.00167 0.00173 2.10346 A19 1.90378 0.00049 0.00000 -0.00188 -0.00159 1.90220 A20 1.88091 0.00004 0.00000 0.00435 0.00454 1.88545 A21 1.97060 -0.00054 0.00000 -0.00189 -0.00268 1.96792 A22 1.85273 -0.00022 0.00000 -0.00262 -0.00310 1.84963 A23 1.94055 -0.00004 0.00000 0.00198 0.00246 1.94300 A24 1.91061 0.00029 0.00000 0.00009 0.00041 1.91103 A25 2.31682 0.00002 0.00000 0.07745 0.07846 2.39529 A26 1.96728 0.00032 0.00000 -0.00113 -0.00165 1.96564 A27 1.93295 -0.00042 0.00000 -0.00083 -0.00127 1.93168 A28 1.86662 0.00003 0.00000 -0.00233 -0.00214 1.86448 A29 1.93000 0.00015 0.00000 0.00223 0.00302 1.93302 A30 1.91457 -0.00022 0.00000 -0.00001 -0.00001 1.91456 A31 1.84741 0.00012 0.00000 0.00212 0.00211 1.84952 A32 2.15755 -0.00023 0.00000 -0.07155 -0.07145 2.08610 A33 1.52952 0.00008 0.00000 -0.00597 -0.00562 1.52389 A34 1.86919 -0.00004 0.00000 0.00410 0.00368 1.87286 A35 1.83488 -0.00002 0.00000 0.01025 0.01014 1.84502 A36 2.22549 -0.00017 0.00000 -0.00146 -0.00148 2.22401 A37 2.02273 0.00004 0.00000 -0.00088 -0.00085 2.02188 A38 1.89117 0.00010 0.00000 -0.00175 -0.00169 1.88948 A39 1.85941 -0.00003 0.00000 -0.00518 -0.00553 1.85388 A40 1.54340 0.00015 0.00000 0.00727 0.00757 1.55097 A41 1.81992 -0.00014 0.00000 -0.01096 -0.01109 1.80883 A42 2.22677 -0.00005 0.00000 0.00141 0.00138 2.22816 A43 1.89322 0.00012 0.00000 0.00358 0.00358 1.89680 A44 2.02448 -0.00007 0.00000 -0.00094 -0.00085 2.02363 A45 1.93251 0.00004 0.00000 0.00027 0.00062 1.93312 A46 1.91514 -0.00045 0.00000 -0.00350 -0.00346 1.91168 A47 1.91281 0.00004 0.00000 0.00321 0.00331 1.91612 A48 1.91798 0.00058 0.00000 -0.00055 -0.00084 1.91714 A49 1.92596 -0.00037 0.00000 -0.00157 -0.00194 1.92402 A50 1.85802 0.00016 0.00000 0.00218 0.00235 1.86037 A51 0.74363 0.00037 0.00000 0.00425 0.00263 0.74626 A52 1.38565 0.00021 0.00000 0.01495 0.01460 1.40025 A53 1.39490 0.00028 0.00000 0.00724 0.00683 1.40173 A54 1.81705 0.00022 0.00000 0.00606 0.00573 1.82277 A55 1.81742 -0.00023 0.00000 0.00106 0.00078 1.81821 D1 -0.58710 -0.00004 0.00000 0.00576 0.00594 -0.58116 D2 2.99047 -0.00014 0.00000 -0.00544 -0.00535 2.98512 D3 1.13896 -0.00005 0.00000 -0.00240 -0.00257 1.13639 D4 2.80262 0.00001 0.00000 0.00994 0.01009 2.81271 D5 0.09701 -0.00009 0.00000 -0.00126 -0.00120 0.09581 D6 -1.75450 0.00000 0.00000 0.00178 0.00158 -1.75292 D7 0.01756 -0.00003 0.00000 0.01511 0.01509 0.03265 D8 -2.88572 -0.00006 0.00000 0.01051 0.01047 -2.87525 D9 2.91213 -0.00006 0.00000 0.01075 0.01076 2.92289 D10 0.00885 -0.00009 0.00000 0.00616 0.00614 0.01499 D11 2.67519 -0.00021 0.00000 -0.04659 -0.04637 2.62882 D12 -1.60379 -0.00020 0.00000 -0.04833 -0.04843 -1.65223 D13 0.50846 -0.00015 0.00000 -0.04642 -0.04648 0.46198 D14 -0.88798 -0.00007 0.00000 -0.03577 -0.03544 -0.92343 D15 1.11622 -0.00006 0.00000 -0.03751 -0.03751 1.07871 D16 -3.05471 -0.00001 0.00000 -0.03559 -0.03556 -3.09027 D17 0.89900 -0.00012 0.00000 -0.03882 -0.03837 0.86063 D18 2.90320 -0.00011 0.00000 -0.04056 -0.04043 2.86277 D19 -1.26773 -0.00006 0.00000 -0.03865 -0.03849 -1.30621 D20 -1.01674 0.00003 0.00000 -0.03769 -0.03762 -1.05436 D21 1.23348 0.00002 0.00000 -0.03463 -0.03458 1.19890 D22 -3.01724 -0.00003 0.00000 -0.03470 -0.03453 -3.05177 D23 1.10720 0.00016 0.00000 -0.03350 -0.03343 1.07377 D24 -2.92576 0.00015 0.00000 -0.03045 -0.03039 -2.95615 D25 -0.89330 0.00010 0.00000 -0.03051 -0.03033 -0.92364 D26 -3.13926 0.00002 0.00000 -0.03570 -0.03569 3.10824 D27 -0.88903 0.00000 0.00000 -0.03265 -0.03265 -0.92168 D28 1.14342 -0.00004 0.00000 -0.03271 -0.03260 1.11083 D29 0.59962 -0.00003 0.00000 0.00370 0.00349 0.60311 D30 -2.78193 0.00002 0.00000 0.00814 0.00795 -2.77398 D31 -3.00037 -0.00012 0.00000 -0.00578 -0.00586 -3.00624 D32 -0.09874 -0.00007 0.00000 -0.00133 -0.00140 -0.10014 D33 -1.14957 -0.00003 0.00000 -0.00190 -0.00173 -1.15130 D34 1.75206 0.00002 0.00000 0.00255 0.00273 1.75480 D35 -0.61703 -0.00002 0.00000 -0.04452 -0.04435 -0.66138 D36 -2.78964 -0.00014 0.00000 -0.04597 -0.04612 -2.83576 D37 1.48846 -0.00008 0.00000 -0.04676 -0.04678 1.44168 D38 2.96784 0.00006 0.00000 -0.03520 -0.03515 2.93270 D39 0.79523 -0.00005 0.00000 -0.03666 -0.03691 0.75832 D40 -1.20986 0.00001 0.00000 -0.03745 -0.03757 -1.24743 D41 1.17260 0.00001 0.00000 -0.03837 -0.03840 1.13420 D42 -1.00001 -0.00011 0.00000 -0.03982 -0.04016 -1.04018 D43 -3.00510 -0.00005 0.00000 -0.04061 -0.04083 -3.04592 D44 -1.28177 -0.00012 0.00000 -0.03524 -0.03531 -1.31708 D45 0.96404 -0.00028 0.00000 -0.03815 -0.03822 0.92582 D46 2.97323 -0.00019 0.00000 -0.03354 -0.03369 2.93954 D47 2.88633 0.00010 0.00000 -0.03078 -0.03076 2.85558 D48 -1.15104 -0.00007 0.00000 -0.03369 -0.03366 -1.18470 D49 0.85815 0.00003 0.00000 -0.02908 -0.02914 0.82901 D50 0.84267 -0.00001 0.00000 -0.03325 -0.03324 0.80942 D51 3.08848 -0.00017 0.00000 -0.03616 -0.03615 3.05233 D52 -1.18552 -0.00008 0.00000 -0.03155 -0.03163 -1.21714 D53 -1.55203 0.00025 0.00000 -0.00145 -0.00181 -1.55384 D54 2.70881 0.00008 0.00000 -0.00423 -0.00470 2.70411 D55 0.63230 -0.00012 0.00000 -0.00384 -0.00467 0.62764 D56 0.07233 0.00018 0.00000 0.06073 0.06063 0.13296 D57 2.24656 -0.00002 0.00000 0.06050 0.06004 2.30661 D58 -2.00547 0.00008 0.00000 0.06440 0.06439 -1.94108 D59 -2.07408 -0.00004 0.00000 0.06309 0.06283 -2.01125 D60 0.10016 -0.00024 0.00000 0.06287 0.06224 0.16239 D61 2.13131 -0.00013 0.00000 0.06676 0.06658 2.19789 D62 2.16762 0.00007 0.00000 0.06508 0.06492 2.23254 D63 -1.94133 -0.00012 0.00000 0.06485 0.06433 -1.87700 D64 0.08982 -0.00002 0.00000 0.06875 0.06868 0.15850 D65 -0.65704 -0.00004 0.00000 -0.00477 -0.00497 -0.66201 D66 0.85436 0.00010 0.00000 -0.01067 -0.01086 0.84350 D67 1.52635 0.00068 0.00000 0.02510 0.02462 1.55098 D68 -0.66733 0.00046 0.00000 0.02553 0.02548 -0.64185 D69 -2.73975 0.00057 0.00000 0.02311 0.02264 -2.71710 D70 0.65014 -0.00056 0.00000 -0.02886 -0.02852 0.62162 D71 -0.83760 -0.00055 0.00000 -0.04281 -0.04252 -0.88012 D72 0.02999 0.00013 0.00000 0.04211 0.04211 0.07209 D73 -1.73447 -0.00002 0.00000 0.03609 0.03600 -1.69847 D74 1.98018 0.00001 0.00000 0.02868 0.02836 2.00854 D75 1.78347 0.00013 0.00000 0.03689 0.03698 1.82045 D76 0.01901 -0.00001 0.00000 0.03087 0.03087 0.04988 D77 -2.54952 0.00001 0.00000 0.02345 0.02323 -2.52629 D78 -1.94121 0.00012 0.00000 0.02909 0.02937 -1.91185 D79 2.57751 -0.00003 0.00000 0.02307 0.02326 2.60077 D80 0.00898 0.00000 0.00000 0.01565 0.01562 0.02460 D81 -2.30443 0.00039 0.00000 -0.00968 -0.00916 -2.31359 D82 2.32412 0.00028 0.00000 -0.00774 -0.00756 2.31656 D83 -0.31054 0.00038 0.00000 -0.00079 -0.00075 -0.31129 D84 2.27274 -0.00044 0.00000 -0.03259 -0.03307 2.23967 D85 0.29627 -0.00039 0.00000 -0.02303 -0.02306 0.27321 D86 -2.34692 -0.00037 0.00000 -0.03013 -0.03030 -2.37722 D87 2.78517 -0.00021 0.00000 0.02770 0.02852 2.81369 D88 -2.74154 0.00013 0.00000 0.03051 0.02975 -2.71179 D89 0.66666 -0.00006 0.00000 0.03226 0.03301 0.69967 D90 1.42313 0.00027 0.00000 0.03508 0.03424 1.45736 D91 -1.37710 -0.00039 0.00000 0.03087 0.03180 -1.34530 D92 -0.62063 -0.00005 0.00000 0.03368 0.03302 -0.58760 D93 1.57811 0.00043 0.00000 0.02581 0.02598 1.60409 D94 -2.57619 0.00057 0.00000 0.02352 0.02397 -2.55222 D95 -0.49044 0.00054 0.00000 0.02262 0.02256 -0.46788 D96 -1.57393 -0.00029 0.00000 -0.01306 -0.01319 -1.58712 D97 2.57670 -0.00012 0.00000 -0.01449 -0.01488 2.56182 D98 0.49615 -0.00071 0.00000 -0.01427 -0.01420 0.48196 Item Value Threshold Converged? Maximum Force 0.001678 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.146705 0.001800 NO RMS Displacement 0.030280 0.001200 NO Predicted change in Energy=-2.569202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195522 1.134185 -0.041452 2 6 0 0.669774 1.778483 0.829365 3 6 0 0.646684 -0.950520 0.796675 4 6 0 -0.193670 -0.274193 -0.073621 5 1 0 -0.682134 1.691799 -0.839489 6 1 0 -0.666438 -0.796450 -0.903142 7 6 0 1.026553 1.169215 2.168816 8 1 0 2.036346 1.495131 2.452027 9 1 0 0.349770 1.590179 2.924913 10 6 0 0.910458 -0.381556 2.174270 11 1 0 1.799847 -0.834080 2.613935 12 1 0 0.068914 -0.687775 2.811449 13 1 0 0.756115 -2.029758 0.699534 14 1 0 0.783555 2.859639 0.759285 15 6 0 2.681188 -0.275246 -0.078735 16 1 0 2.506269 -0.968116 -0.886022 17 6 0 2.665072 1.112292 -0.138806 18 1 0 2.434204 1.732012 -0.989905 19 6 0 4.461049 0.490358 1.021581 20 1 0 5.302291 0.456931 0.305135 21 1 0 4.828584 0.554235 2.046880 22 8 0 3.637577 1.609724 0.734451 23 8 0 3.647383 -0.663435 0.862118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386426 0.000000 3 C 2.399533 2.729296 0.000000 4 C 1.408747 2.402998 1.386012 0.000000 5 H 1.088388 2.149475 3.380035 2.165704 0.000000 6 H 2.166016 3.378954 2.153463 1.088287 2.489113 7 C 2.525862 1.514143 2.553497 2.932728 3.498944 8 H 3.365851 2.140290 3.263825 3.805572 4.273510 9 H 3.050343 2.128188 3.327567 3.572452 3.904597 10 C 2.903461 2.555869 1.513626 2.506719 3.989723 11 H 3.860912 3.359649 2.155407 3.392719 4.946355 12 H 3.395366 3.220578 2.112384 2.926368 4.422193 13 H 3.386031 3.811432 1.089113 2.140530 4.276346 14 H 2.139384 1.089383 3.812800 3.386681 2.463366 15 C 3.203646 3.014671 2.315501 2.874863 3.969880 16 H 3.525995 3.722778 2.507955 2.903653 4.152496 17 C 2.862333 2.315681 3.033844 3.177892 3.468511 18 H 2.858743 2.534781 3.685522 3.430766 3.120224 19 C 4.819565 4.008738 4.083637 4.842563 5.599944 20 H 5.550201 4.845774 4.888477 5.557300 6.216784 21 H 5.471664 4.502979 4.616880 5.514150 6.324017 22 O 3.939645 2.974112 3.937532 4.345179 4.598252 23 O 4.337717 3.850999 3.015111 3.972506 5.214145 6 7 8 9 10 6 H 0.000000 7 C 4.020819 0.000000 8 H 4.879913 1.098231 0.000000 9 H 4.624141 1.098604 1.754194 0.000000 10 C 3.482701 1.555120 2.206066 2.183020 0.000000 11 H 4.295790 2.193012 2.346778 2.841912 1.090457 12 H 3.788237 2.185969 2.960583 2.298005 1.099074 13 H 2.472504 3.530630 4.139452 4.268650 2.217033 14 H 4.270028 2.214354 2.509332 2.547478 3.538875 15 C 3.486818 3.142574 3.155125 4.235236 2.867546 16 H 3.177394 4.011206 4.175043 5.071350 3.500865 17 C 3.914903 2.830743 2.693377 3.869803 3.265054 18 H 4.001828 3.503675 3.472938 4.437429 4.098899 19 C 5.625972 3.684122 2.989135 4.662070 3.833488 20 H 6.217445 4.718324 4.043934 5.716201 4.846125 21 H 6.381398 3.853376 2.974226 4.680160 4.030341 22 O 5.195761 3.011461 2.350987 3.950719 3.670893 23 O 4.662926 3.454680 3.127724 4.495348 3.048271 11 12 13 14 15 11 H 0.000000 12 H 1.748299 0.000000 13 H 2.486756 2.594869 0.000000 14 H 4.256306 4.160077 4.889839 0.000000 15 C 2.887824 3.917566 2.718441 3.759095 0.000000 16 H 3.573051 4.437407 2.589230 4.508491 1.078136 17 C 3.480598 4.322533 3.770864 2.720275 1.388932 18 H 4.469328 5.089230 4.452089 2.656284 2.218179 19 C 3.372198 4.886970 4.492353 4.382494 2.228172 20 H 4.389120 5.914406 5.196815 5.137920 2.748384 21 H 3.379676 4.978113 5.007730 4.830636 3.133302 22 O 3.589134 4.725228 4.642184 3.115822 2.264743 23 O 2.551738 4.075037 3.201984 4.541380 1.403362 16 17 18 19 20 16 H 0.000000 17 C 2.216224 0.000000 18 H 2.703087 1.077832 0.000000 19 C 3.096330 2.226844 3.113821 0.000000 20 H 3.356687 2.753453 3.395421 1.105486 0.000000 21 H 4.038887 3.125610 4.042558 1.091054 1.807635 22 O 3.248237 1.398493 2.106292 1.418989 2.069907 23 O 2.109730 2.262740 3.261895 1.420817 2.074650 21 22 23 21 H 0.000000 22 O 2.062771 0.000000 23 O 2.069207 2.276762 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 2.063716 -0.831202 -0.709635 2 6 0 1.163804 -1.369797 0.197145 3 6 0 1.269909 1.343476 -0.078439 4 6 0 2.104991 0.568077 -0.867377 5 1 0 2.547560 -1.471854 -1.444515 6 1 0 2.608188 1.000061 -1.730251 7 6 0 0.801520 -0.632799 1.469235 8 1 0 -0.222596 -0.903080 1.759486 9 1 0 1.451547 -1.003265 2.273691 10 6 0 0.964293 0.908260 1.338688 11 1 0 0.081203 1.423577 1.717762 12 1 0 1.803087 1.246372 1.963241 13 1 0 1.194899 2.412308 -0.273732 14 1 0 1.018696 -2.449199 0.221482 15 6 0 -0.767964 0.650527 -0.931924 16 1 0 -0.557679 1.262841 -1.794031 17 6 0 -0.792692 -0.736695 -0.867601 18 1 0 -0.565354 -1.436660 -1.655057 19 6 0 -2.589675 0.037814 0.195331 20 1 0 -3.416479 0.030710 -0.538457 21 1 0 -2.977383 0.076757 1.214431 22 8 0 -1.795354 -1.125805 0.026292 23 8 0 -1.738784 1.148988 -0.049614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9478702 0.9957171 0.9278654 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 649.4781356877 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= 0.999680 0.024471 0.000940 0.006323 Ang= 2.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487314577 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068679 -0.000123875 0.000077236 2 6 -0.001862644 0.000122291 0.000907086 3 6 -0.000748741 -0.000899801 0.000041164 4 6 0.000219140 0.000352809 0.000267220 5 1 0.000016580 -0.000035608 -0.000032432 6 1 -0.000007315 -0.000021252 0.000063017 7 6 0.001452968 0.000980848 0.000164482 8 1 -0.001711700 -0.000535657 -0.000125734 9 1 0.000123223 0.000145234 -0.000137785 10 6 -0.001578336 0.001463721 -0.000271137 11 1 0.002854357 -0.001285377 -0.000397156 12 1 -0.000104943 0.000418963 0.000336544 13 1 -0.000131645 -0.000017900 -0.000081848 14 1 0.000120210 -0.000066174 0.000022593 15 6 0.000375621 0.000149819 -0.000115026 16 1 -0.000046951 -0.000058791 0.000039739 17 6 0.001106114 -0.000698563 -0.000726577 18 1 -0.000035224 0.000052763 0.000023933 19 6 -0.000238081 -0.001385268 0.000539368 20 1 0.000067790 -0.000114361 0.000285022 21 1 -0.000990785 -0.000508612 0.001175072 22 8 -0.000107429 0.001606041 -0.001124068 23 8 0.001159111 0.000458753 -0.000930715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854357 RMS 0.000771236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828683 RMS 0.000314092 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 --- 0.00049 0.00160 0.00233 0.00484 0.01262 Eigenvalues --- 0.01365 0.01403 0.01480 0.01504 0.01604 Eigenvalues --- 0.01861 0.01898 0.02112 0.02230 0.02429 Eigenvalues --- 0.02996 0.03116 0.03348 0.03617 0.04110 Eigenvalues --- 0.04398 0.04541 0.04735 0.05143 0.05225 Eigenvalues --- 0.05544 0.05819 0.06072 0.06484 0.07120 Eigenvalues --- 0.08816 0.09252 0.11043 0.11836 0.12012 Eigenvalues --- 0.12392 0.15071 0.15866 0.17814 0.17940 Eigenvalues --- 0.22788 0.24008 0.26328 0.26955 0.28894 Eigenvalues --- 0.29275 0.29434 0.32080 0.32436 0.32861 Eigenvalues --- 0.34198 0.35301 0.35308 0.35465 0.35505 Eigenvalues --- 0.36484 0.38189 0.38354 0.41147 0.41251 Eigenvalues --- 0.437111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A25 D64 D63 1 0.47365 -0.35989 0.18216 0.17581 0.17433 D61 D60 A32 D58 D57 1 0.17432 0.17284 -0.16450 0.16391 0.16243 RFO step: Lambda0=9.238093738D-04 Lambda=-8.14566470D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.02820620 RMS(Int)= 0.00321654 Iteration 2 RMS(Cart)= 0.00302493 RMS(Int)= 0.00031610 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00031607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031607 Iteration 1 RMS(Cart)= 0.00004115 RMS(Int)= 0.00001000 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00001045 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61997 -0.00008 0.00000 -0.00014 -0.00008 2.61989 R2 2.66215 -0.00012 0.00000 -0.00005 0.00002 2.66216 R3 2.05675 0.00000 0.00000 0.00004 0.00004 2.05679 R4 2.86132 -0.00004 0.00000 -0.00082 -0.00055 2.86076 R5 2.05864 -0.00005 0.00000 0.00003 0.00003 2.05867 R6 4.37600 0.00132 0.00000 0.00000 0.00000 4.37600 R7 2.61918 -0.00022 0.00000 -0.00007 -0.00007 2.61911 R8 2.86034 0.00020 0.00000 0.00254 0.00275 2.86309 R9 2.05813 0.00001 0.00000 -0.00019 -0.00019 2.05793 R10 4.37566 0.00105 0.00000 0.00000 0.00000 4.37566 R11 2.05656 -0.00003 0.00000 -0.00005 -0.00005 2.05651 R12 2.07536 -0.00119 0.00000 -0.00203 -0.00133 2.07403 R13 2.07606 -0.00012 0.00000 -0.00028 -0.00028 2.07578 R14 2.93875 0.00020 0.00000 -0.00104 -0.00047 2.93828 R15 5.62047 0.00066 0.00000 -0.24470 -0.24448 5.37599 R16 2.06067 0.00183 0.00000 0.00463 0.00511 2.06577 R17 2.07695 0.00016 0.00000 0.00042 0.00042 2.07737 R18 6.38666 -0.00139 0.00000 0.12419 0.12432 6.51099 R19 2.03738 0.00002 0.00000 0.00007 0.00007 2.03745 R20 2.62470 0.00003 0.00000 -0.00053 -0.00056 2.62415 R21 2.65197 0.00015 0.00000 -0.00088 -0.00121 2.65076 R22 2.03681 0.00002 0.00000 -0.00025 -0.00025 2.03656 R23 2.64277 0.00009 0.00000 -0.00250 -0.00295 2.63982 R24 2.08907 -0.00013 0.00000 -0.00024 -0.00024 2.08882 R25 2.06179 0.00063 0.00000 0.00038 -0.00020 2.06159 R26 2.68150 0.00122 0.00000 0.00640 0.00609 2.68759 R27 2.68495 -0.00058 0.00000 -0.00604 -0.00637 2.67859 A1 2.06931 0.00007 0.00000 0.00047 0.00039 2.06970 A2 2.09612 0.00001 0.00000 -0.00132 -0.00128 2.09484 A3 2.08983 -0.00009 0.00000 -0.00006 -0.00002 2.08981 A4 2.11262 0.00009 0.00000 0.00584 0.00578 2.11840 A5 2.07829 0.00003 0.00000 0.00031 0.00032 2.07861 A6 1.71274 -0.00005 0.00000 -0.00331 -0.00342 1.70932 A7 2.01711 -0.00007 0.00000 -0.00151 -0.00152 2.01559 A8 1.62188 0.00002 0.00000 -0.00740 -0.00742 1.61446 A9 1.74023 -0.00007 0.00000 -0.00051 -0.00037 1.73986 A10 2.08716 -0.00027 0.00000 -0.00834 -0.00851 2.07865 A11 2.08112 0.00009 0.00000 0.00035 0.00039 2.08151 A12 1.72443 0.00007 0.00000 0.00230 0.00226 1.72670 A13 2.02212 0.00014 0.00000 0.00375 0.00384 2.02596 A14 1.65223 -0.00001 0.00000 0.00656 0.00651 1.65874 A15 1.73857 0.00003 0.00000 0.00043 0.00053 1.73909 A16 2.06496 0.00015 0.00000 -0.00097 -0.00111 2.06385 A17 2.09047 -0.00001 0.00000 0.00018 0.00026 2.09073 A18 2.10346 -0.00012 0.00000 0.00158 0.00164 2.10511 A19 1.90220 0.00043 0.00000 -0.00228 -0.00159 1.90061 A20 1.88545 -0.00009 0.00000 0.00457 0.00465 1.89009 A21 1.96792 -0.00026 0.00000 -0.00153 -0.00246 1.96547 A22 1.84963 -0.00011 0.00000 -0.00342 -0.00393 1.84570 A23 1.94300 -0.00013 0.00000 0.00212 0.00239 1.94540 A24 1.91103 0.00016 0.00000 0.00051 0.00093 1.91196 A25 2.39529 0.00023 0.00000 0.08155 0.08258 2.47786 A26 1.96564 0.00024 0.00000 -0.00309 -0.00367 1.96197 A27 1.93168 -0.00028 0.00000 0.00413 0.00414 1.93582 A28 1.86448 0.00010 0.00000 -0.00297 -0.00295 1.86152 A29 1.93302 0.00012 0.00000 0.00179 0.00227 1.93528 A30 1.91456 -0.00024 0.00000 -0.00187 -0.00173 1.91282 A31 1.84952 0.00006 0.00000 0.00207 0.00200 1.85152 A32 2.08610 -0.00014 0.00000 -0.07368 -0.07351 2.01260 A33 1.52389 0.00011 0.00000 -0.00539 -0.00505 1.51885 A34 1.87286 -0.00009 0.00000 0.00452 0.00416 1.87702 A35 1.84502 0.00005 0.00000 0.01042 0.01023 1.85525 A36 2.22401 -0.00007 0.00000 0.00021 0.00020 2.22421 A37 2.02188 0.00006 0.00000 -0.00316 -0.00316 2.01872 A38 1.88948 -0.00003 0.00000 -0.00194 -0.00187 1.88761 A39 1.85388 -0.00003 0.00000 -0.00667 -0.00690 1.84698 A40 1.55097 0.00017 0.00000 0.00658 0.00684 1.55781 A41 1.80883 -0.00035 0.00000 -0.01215 -0.01239 1.79643 A42 2.22816 -0.00008 0.00000 0.00045 0.00045 2.22860 A43 1.89680 0.00020 0.00000 0.00434 0.00433 1.90113 A44 2.02363 -0.00004 0.00000 0.00106 0.00110 2.02473 A45 1.93312 0.00000 0.00000 -0.00007 0.00028 1.93341 A46 1.91168 -0.00011 0.00000 0.00077 0.00074 1.91242 A47 1.91612 -0.00010 0.00000 -0.00029 -0.00014 1.91598 A48 1.91714 0.00016 0.00000 -0.00667 -0.00699 1.91014 A49 1.92402 0.00004 0.00000 0.00360 0.00318 1.92721 A50 1.86037 0.00001 0.00000 0.00272 0.00298 1.86335 A51 0.74626 0.00017 0.00000 0.00097 -0.00071 0.74556 A52 1.40025 0.00013 0.00000 0.01494 0.01477 1.41502 A53 1.40173 0.00034 0.00000 0.01417 0.01408 1.41581 A54 1.82277 -0.00023 0.00000 0.00190 0.00151 1.82428 A55 1.81821 0.00036 0.00000 0.00693 0.00656 1.82476 D1 -0.58116 -0.00003 0.00000 0.00679 0.00688 -0.57428 D2 2.98512 -0.00013 0.00000 -0.00530 -0.00526 2.97986 D3 1.13639 -0.00002 0.00000 -0.00274 -0.00281 1.13358 D4 2.81271 0.00001 0.00000 0.01079 0.01085 2.82357 D5 0.09581 -0.00009 0.00000 -0.00130 -0.00128 0.09452 D6 -1.75292 0.00002 0.00000 0.00126 0.00117 -1.75176 D7 0.03265 0.00000 0.00000 0.01496 0.01494 0.04758 D8 -2.87525 -0.00007 0.00000 0.01100 0.01095 -2.86430 D9 2.92289 -0.00003 0.00000 0.01079 0.01079 2.93368 D10 0.01499 -0.00009 0.00000 0.00682 0.00680 0.02179 D11 2.62882 -0.00018 0.00000 -0.04972 -0.04955 2.57927 D12 -1.65223 -0.00012 0.00000 -0.05250 -0.05255 -1.70477 D13 0.46198 -0.00014 0.00000 -0.04969 -0.04975 0.41223 D14 -0.92343 -0.00006 0.00000 -0.03769 -0.03748 -0.96091 D15 1.07871 0.00000 0.00000 -0.04048 -0.04048 1.03823 D16 -3.09027 -0.00002 0.00000 -0.03767 -0.03768 -3.12795 D17 0.86063 -0.00014 0.00000 -0.04221 -0.04182 0.81880 D18 2.86277 -0.00009 0.00000 -0.04499 -0.04482 2.81795 D19 -1.30621 -0.00011 0.00000 -0.04218 -0.04202 -1.34823 D20 -1.05436 -0.00001 0.00000 -0.03220 -0.03219 -1.08656 D21 1.19890 -0.00004 0.00000 -0.03077 -0.03074 1.16816 D22 -3.05177 -0.00007 0.00000 -0.02915 -0.02909 -3.08086 D23 1.07377 0.00007 0.00000 -0.02821 -0.02825 1.04552 D24 -2.95615 0.00004 0.00000 -0.02678 -0.02680 -2.98294 D25 -0.92364 0.00001 0.00000 -0.02517 -0.02514 -0.94878 D26 3.10824 -0.00001 0.00000 -0.03144 -0.03145 3.07679 D27 -0.92168 -0.00004 0.00000 -0.03001 -0.03000 -0.95168 D28 1.11083 -0.00007 0.00000 -0.02839 -0.02834 1.08249 D29 0.60311 -0.00009 0.00000 0.00479 0.00466 0.60776 D30 -2.77398 -0.00001 0.00000 0.00859 0.00848 -2.76550 D31 -3.00624 -0.00017 0.00000 -0.00422 -0.00429 -3.01053 D32 -0.10014 -0.00009 0.00000 -0.00043 -0.00047 -0.10060 D33 -1.15130 -0.00005 0.00000 -0.00215 -0.00211 -1.15341 D34 1.75480 0.00003 0.00000 0.00165 0.00171 1.75651 D35 -0.66138 -0.00004 0.00000 -0.04828 -0.04819 -0.70957 D36 -2.83576 -0.00015 0.00000 -0.05149 -0.05161 -2.88737 D37 1.44168 -0.00013 0.00000 -0.05439 -0.05443 1.38724 D38 2.93270 0.00004 0.00000 -0.03881 -0.03876 2.89394 D39 0.75832 -0.00007 0.00000 -0.04203 -0.04217 0.71615 D40 -1.24743 -0.00005 0.00000 -0.04493 -0.04500 -1.29242 D41 1.13420 -0.00001 0.00000 -0.04342 -0.04351 1.09069 D42 -1.04018 -0.00013 0.00000 -0.04664 -0.04693 -1.08710 D43 -3.04592 -0.00011 0.00000 -0.04954 -0.04975 -3.09568 D44 -1.31708 -0.00017 0.00000 -0.03177 -0.03183 -1.34891 D45 0.92582 -0.00022 0.00000 -0.03264 -0.03266 0.89316 D46 2.93954 -0.00027 0.00000 -0.02781 -0.02791 2.91162 D47 2.85558 0.00010 0.00000 -0.02513 -0.02501 2.83057 D48 -1.18470 0.00005 0.00000 -0.02600 -0.02584 -1.21054 D49 0.82901 0.00000 0.00000 -0.02116 -0.02109 0.80792 D50 0.80942 -0.00005 0.00000 -0.03059 -0.03059 0.77883 D51 3.05233 -0.00010 0.00000 -0.03147 -0.03143 3.02090 D52 -1.21714 -0.00015 0.00000 -0.02663 -0.02668 -1.24382 D53 -1.55384 0.00002 0.00000 -0.01063 -0.01105 -1.56489 D54 2.70411 -0.00003 0.00000 -0.01305 -0.01363 2.69048 D55 0.62764 -0.00009 0.00000 -0.01275 -0.01367 0.61397 D56 0.13296 0.00019 0.00000 0.06544 0.06538 0.19835 D57 2.30661 0.00008 0.00000 0.06994 0.06983 2.37644 D58 -1.94108 0.00007 0.00000 0.07240 0.07256 -1.86852 D59 -2.01125 -0.00009 0.00000 0.06796 0.06748 -1.94377 D60 0.16239 -0.00020 0.00000 0.07246 0.07192 0.23432 D61 2.19789 -0.00021 0.00000 0.07492 0.07466 2.27255 D62 2.23254 0.00002 0.00000 0.07059 0.07030 2.30284 D63 -1.87700 -0.00009 0.00000 0.07509 0.07475 -1.80225 D64 0.15850 -0.00010 0.00000 0.07755 0.07748 0.23598 D65 -0.66201 -0.00018 0.00000 -0.00463 -0.00493 -0.66694 D66 0.84350 0.00016 0.00000 0.00018 0.00007 0.84357 D67 1.55098 0.00050 0.00000 0.01585 0.01572 1.56670 D68 -0.64185 0.00031 0.00000 0.01550 0.01574 -0.62611 D69 -2.71710 0.00050 0.00000 0.01555 0.01541 -2.70169 D70 0.62162 -0.00057 0.00000 -0.02378 -0.02361 0.59801 D71 -0.88012 -0.00038 0.00000 -0.03055 -0.03036 -0.91048 D72 0.07209 0.00012 0.00000 0.03587 0.03588 0.10797 D73 -1.69847 -0.00004 0.00000 0.03248 0.03234 -1.66613 D74 2.00854 -0.00021 0.00000 0.02072 0.02036 2.02889 D75 1.82045 0.00017 0.00000 0.03251 0.03268 1.85313 D76 0.04988 0.00000 0.00000 0.02913 0.02914 0.07902 D77 -2.52629 -0.00016 0.00000 0.01737 0.01715 -2.50914 D78 -1.91185 0.00012 0.00000 0.02248 0.02284 -1.88901 D79 2.60077 -0.00004 0.00000 0.01910 0.01930 2.62007 D80 0.02460 -0.00021 0.00000 0.00734 0.00731 0.03191 D81 -2.31359 0.00044 0.00000 -0.00157 -0.00103 -2.31462 D82 2.31656 0.00026 0.00000 0.00038 0.00065 2.31721 D83 -0.31129 0.00034 0.00000 0.00786 0.00796 -0.30333 D84 2.23967 -0.00038 0.00000 -0.03273 -0.03306 2.20660 D85 0.27321 -0.00027 0.00000 -0.02127 -0.02123 0.25198 D86 -2.37722 -0.00038 0.00000 -0.03109 -0.03124 -2.40846 D87 2.81369 0.00006 0.00000 0.02724 0.02812 2.84181 D88 -2.71179 0.00020 0.00000 0.02624 0.02552 -2.68627 D89 0.69967 0.00009 0.00000 0.03072 0.03161 0.73128 D90 1.45736 0.00023 0.00000 0.02972 0.02902 1.48638 D91 -1.34530 -0.00004 0.00000 0.02926 0.03029 -1.31501 D92 -0.58760 0.00010 0.00000 0.02826 0.02769 -0.55991 D93 1.60409 0.00035 0.00000 0.02851 0.02868 1.63278 D94 -2.55222 0.00038 0.00000 0.02464 0.02504 -2.52718 D95 -0.46788 0.00052 0.00000 0.02689 0.02675 -0.44113 D96 -1.58712 -0.00037 0.00000 -0.02364 -0.02378 -1.61090 D97 2.56182 -0.00033 0.00000 -0.02573 -0.02614 2.53568 D98 0.48196 -0.00055 0.00000 -0.02131 -0.02126 0.46070 Item Value Threshold Converged? Maximum Force 0.001784 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.159145 0.001800 NO RMS Displacement 0.029939 0.001200 NO Predicted change in Energy= 1.012048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195826 1.135960 -0.029987 2 6 0 0.678638 1.771137 0.838300 3 6 0 0.642928 -0.956890 0.788717 4 6 0 -0.194208 -0.271980 -0.077897 5 1 0 -0.687822 1.702412 -0.818469 6 1 0 -0.666938 -0.785089 -0.913095 7 6 0 1.062123 1.150345 2.164685 8 1 0 2.092296 1.440202 2.408195 9 1 0 0.433985 1.595514 2.948185 10 6 0 0.888527 -0.394776 2.174061 11 1 0 1.746777 -0.880479 2.645759 12 1 0 0.013699 -0.663822 2.782944 13 1 0 0.750438 -2.035485 0.683733 14 1 0 0.795194 2.852473 0.775714 15 6 0 2.683112 -0.278277 -0.070751 16 1 0 2.521535 -0.989363 -0.864921 17 6 0 2.659554 1.107257 -0.160503 18 1 0 2.410949 1.707705 -1.020211 19 6 0 4.452362 0.520765 1.027963 20 1 0 5.311351 0.472332 0.333983 21 1 0 4.793391 0.618141 2.059652 22 8 0 3.631820 1.633235 0.693588 23 8 0 3.649982 -0.638260 0.879618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386384 0.000000 3 C 2.398709 2.728711 0.000000 4 C 1.408755 2.403248 1.385973 0.000000 5 H 1.088408 2.148678 3.380212 2.165716 0.000000 6 H 2.166161 3.378202 2.154398 1.088260 2.489389 7 C 2.529670 1.513850 2.551363 2.937780 3.502327 8 H 3.357498 2.138344 3.235648 3.786861 4.267220 9 H 3.078532 2.131270 3.349884 3.611002 3.931610 10 C 2.894270 2.553329 1.515080 2.501741 3.979737 11 H 3.872899 3.382143 2.161694 3.399411 4.959785 12 H 3.345997 3.186347 2.111577 2.895026 4.365933 13 H 3.385687 3.810435 1.089012 2.140651 4.277509 14 H 2.139554 1.089399 3.812427 3.386705 2.462396 15 C 3.207805 3.007389 2.315502 2.877335 3.980629 16 H 3.549389 3.730629 2.502946 2.917071 4.189007 17 C 2.858506 2.315680 3.037845 3.170659 3.462955 18 H 2.846527 2.541454 3.673988 3.404989 3.105336 19 C 4.806598 3.980000 4.092980 4.841692 5.588121 20 H 5.558946 4.837692 4.903431 5.570891 6.231478 21 H 5.433877 4.444355 4.617612 5.498870 6.285135 22 O 3.927050 2.959940 3.956169 4.343215 4.577161 23 O 4.331914 3.825675 3.025254 3.978542 5.213328 6 7 8 9 10 6 H 0.000000 7 C 4.025952 0.000000 8 H 4.857597 1.097529 0.000000 9 H 4.667846 1.098455 1.750915 0.000000 10 C 3.478842 1.554871 2.207039 2.183376 0.000000 11 H 4.301227 2.196458 2.358257 2.818763 1.093160 12 H 3.760142 2.184637 2.981261 2.304028 1.099294 13 H 2.474329 3.527022 4.105453 4.290925 2.220827 14 H 4.268696 2.213082 2.518328 2.535754 3.536766 15 C 3.491308 3.108977 3.073663 4.205191 2.876332 16 H 3.195372 3.985819 4.098820 5.057592 3.500808 17 C 3.900374 2.821373 2.651574 3.854283 3.292845 18 H 3.962182 3.503362 3.453558 4.434990 4.116013 19 C 5.628516 3.630734 2.884496 4.581451 3.853917 20 H 6.235082 4.676228 3.949866 5.646617 4.868176 21 H 6.373497 3.770495 2.844852 4.555125 4.035722 22 O 5.187392 3.000109 2.312417 3.912899 3.718909 23 O 4.676663 3.398165 3.013792 4.428471 3.059494 11 12 13 14 15 11 H 0.000000 12 H 1.751947 0.000000 13 H 2.485211 2.613605 0.000000 14 H 4.282232 4.123595 4.889028 0.000000 15 C 2.935778 3.926573 2.718869 3.752643 0.000000 16 H 3.596801 4.438709 2.574778 4.520137 1.078173 17 C 3.558000 4.336029 3.772835 2.719948 1.388638 18 H 4.536425 5.082807 4.435334 2.673294 2.218033 19 C 3.449774 4.917818 4.511890 4.344579 2.230670 20 H 4.458766 5.945870 5.216646 5.124048 2.763126 21 H 3.445466 5.001203 5.027957 4.756712 3.129770 22 O 3.699069 4.767880 4.664972 3.088645 2.266747 23 O 2.607703 4.104371 3.224587 4.510635 1.402721 16 17 18 19 20 16 H 0.000000 17 C 2.216094 0.000000 18 H 2.703797 1.077701 0.000000 19 C 3.097030 2.229481 3.125893 0.000000 20 H 3.370015 2.771222 3.431081 1.105357 0.000000 21 H 4.037144 3.117945 4.043356 1.090947 1.807616 22 O 3.246492 1.396934 2.105511 1.422212 2.073122 23 O 2.107151 2.260449 3.263143 1.417448 2.071540 21 22 23 21 H 0.000000 22 O 2.060533 0.000000 23 O 2.068432 2.279173 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 2.051668 -0.887623 -0.658699 2 6 0 1.134629 -1.365537 0.264717 3 6 0 1.294195 1.328342 -0.139529 4 6 0 2.114380 0.500612 -0.889915 5 1 0 2.531113 -1.573112 -1.355025 6 1 0 2.624077 0.879033 -1.773836 7 6 0 0.756760 -0.560183 1.489609 8 1 0 -0.289476 -0.771538 1.745123 9 1 0 1.350600 -0.924847 2.338713 10 6 0 0.999683 0.964006 1.301300 11 1 0 0.156222 1.543459 1.685756 12 1 0 1.875145 1.273308 1.889812 13 1 0 1.237266 2.387386 -0.386780 14 1 0 0.970513 -2.439793 0.341084 15 6 0 -0.759424 0.629961 -0.949753 16 1 0 -0.552293 1.223063 -1.825986 17 6 0 -0.796842 -0.755098 -0.857405 18 1 0 -0.560811 -1.473277 -1.625485 19 6 0 -2.581563 0.058011 0.202882 20 1 0 -3.425421 0.051297 -0.511033 21 1 0 -2.944345 0.111561 1.230349 22 8 0 -1.806399 -1.122571 0.035446 23 8 0 -1.725289 1.152384 -0.076938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9490273 0.9977798 0.9296683 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 649.8135696370 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= 0.999781 0.020067 0.000999 0.005838 Ang= 2.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487165228 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071345 -0.000159370 0.000076961 2 6 -0.001831620 0.000503337 0.001109677 3 6 -0.000840098 -0.000769866 0.000475215 4 6 0.000221854 0.000283218 0.000168319 5 1 0.000023205 -0.000022358 -0.000015903 6 1 -0.000001318 -0.000023169 0.000043991 7 6 0.000844830 0.000167068 0.000185712 8 1 -0.001365621 -0.000226906 0.000170746 9 1 -0.000215010 -0.000089046 -0.000169943 10 6 -0.000374929 0.001134986 -0.000135321 11 1 0.001509547 -0.000242038 -0.001077468 12 1 0.000095987 0.000324320 0.000414308 13 1 -0.000134931 -0.000022184 0.000023517 14 1 0.000128303 -0.000059966 -0.000107136 15 6 0.000467919 0.000417544 -0.000688944 16 1 -0.000182835 0.000067902 -0.000064153 17 6 0.001099443 -0.000528908 -0.000927536 18 1 0.000034725 0.000125903 0.000050968 19 6 0.000361984 0.000398234 0.000245803 20 1 0.000125098 0.000352274 0.000221771 21 1 -0.000631718 -0.000957250 0.001271406 22 8 0.000243074 0.000166534 -0.001451707 23 8 0.000493455 -0.000840258 0.000179715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831620 RMS 0.000596781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001815524 RMS 0.000274355 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 --- 0.00057 0.00167 0.00242 0.00482 0.01262 Eigenvalues --- 0.01364 0.01403 0.01479 0.01504 0.01600 Eigenvalues --- 0.01862 0.01896 0.02117 0.02220 0.02430 Eigenvalues --- 0.02996 0.03117 0.03347 0.03620 0.04107 Eigenvalues --- 0.04395 0.04545 0.04733 0.05145 0.05224 Eigenvalues --- 0.05553 0.05821 0.06078 0.06491 0.07117 Eigenvalues --- 0.08821 0.09243 0.11028 0.11834 0.12010 Eigenvalues --- 0.12374 0.15067 0.15897 0.17856 0.17917 Eigenvalues --- 0.22804 0.23985 0.26346 0.26934 0.28997 Eigenvalues --- 0.29232 0.29487 0.32088 0.32436 0.32862 Eigenvalues --- 0.34216 0.35301 0.35307 0.35465 0.35502 Eigenvalues --- 0.36440 0.38189 0.38353 0.41155 0.41238 Eigenvalues --- 0.436971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A25 A32 D64 1 0.52903 -0.30811 0.18588 -0.14871 0.13735 D61 D63 D60 D62 D59 1 0.13730 0.13154 0.13149 0.13071 0.13067 RFO step: Lambda0=1.303928097D-03 Lambda=-5.29447283D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.03263360 RMS(Int)= 0.00173887 Iteration 2 RMS(Cart)= 0.00157030 RMS(Int)= 0.00041653 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00041653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041653 Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61989 0.00000 0.00000 0.00087 0.00099 2.62088 R2 2.66216 -0.00009 0.00000 0.00064 0.00083 2.66299 R3 2.05679 -0.00001 0.00000 0.00005 0.00005 2.05684 R4 2.86076 0.00012 0.00000 0.00117 0.00117 2.86193 R5 2.05867 -0.00004 0.00000 -0.00010 -0.00010 2.05857 R6 4.37600 0.00182 0.00000 0.00000 0.00000 4.37600 R7 2.61911 -0.00015 0.00000 -0.00007 -0.00001 2.61910 R8 2.86309 -0.00013 0.00000 -0.00261 -0.00264 2.86044 R9 2.05793 0.00001 0.00000 -0.00017 -0.00017 2.05777 R10 4.37566 0.00091 0.00000 0.00000 0.00000 4.37567 R11 2.05651 -0.00002 0.00000 -0.00006 -0.00006 2.05645 R12 2.07403 -0.00072 0.00000 0.00374 0.00473 2.07876 R13 2.07578 -0.00003 0.00000 -0.00007 -0.00007 2.07571 R14 2.93828 -0.00040 0.00000 -0.00337 -0.00248 2.93580 R15 5.37599 0.00066 0.00000 -0.21545 -0.21503 5.16096 R16 2.06577 0.00043 0.00000 -0.00520 -0.00508 2.06069 R17 2.07737 0.00007 0.00000 0.00020 0.00020 2.07757 R18 6.51099 -0.00099 0.00000 0.17075 0.17003 6.68102 R19 2.03745 0.00003 0.00000 0.00019 0.00019 2.03764 R20 2.62415 -0.00002 0.00000 -0.00085 -0.00106 2.62309 R21 2.65076 0.00080 0.00000 0.00615 0.00589 2.65665 R22 2.03656 0.00002 0.00000 -0.00031 -0.00031 2.03625 R23 2.63982 -0.00008 0.00000 -0.00577 -0.00593 2.63389 R24 2.08882 -0.00006 0.00000 -0.00006 -0.00006 2.08876 R25 2.06159 0.00069 0.00000 0.00244 0.00231 2.06390 R26 2.68759 0.00042 0.00000 -0.00238 -0.00230 2.68529 R27 2.67859 0.00051 0.00000 0.00624 0.00628 2.68487 A1 2.06970 0.00002 0.00000 0.00042 0.00032 2.07002 A2 2.09484 0.00002 0.00000 -0.00128 -0.00124 2.09361 A3 2.08981 -0.00004 0.00000 -0.00025 -0.00020 2.08961 A4 2.11840 -0.00005 0.00000 0.00285 0.00308 2.12148 A5 2.07861 0.00004 0.00000 0.00040 0.00036 2.07897 A6 1.70932 -0.00006 0.00000 -0.00736 -0.00730 1.70202 A7 2.01559 0.00004 0.00000 0.00075 0.00058 2.01617 A8 1.61446 0.00001 0.00000 -0.00180 -0.00242 1.61203 A9 1.73986 -0.00001 0.00000 -0.00059 -0.00020 1.73967 A10 2.07865 -0.00024 0.00000 -0.00525 -0.00504 2.07361 A11 2.08151 0.00008 0.00000 0.00049 0.00047 2.08197 A12 1.72670 0.00012 0.00000 0.00632 0.00632 1.73302 A13 2.02596 0.00013 0.00000 0.00227 0.00217 2.02812 A14 1.65874 -0.00001 0.00000 -0.00333 -0.00393 1.65481 A15 1.73909 -0.00004 0.00000 0.00210 0.00248 1.74157 A16 2.06385 0.00011 0.00000 -0.00145 -0.00161 2.06223 A17 2.09073 0.00001 0.00000 0.00051 0.00059 2.09132 A18 2.10511 -0.00010 0.00000 0.00186 0.00194 2.10705 A19 1.90061 0.00040 0.00000 -0.00072 -0.00151 1.89910 A20 1.89009 -0.00003 0.00000 0.00453 0.00485 1.89495 A21 1.96547 -0.00018 0.00000 -0.00212 -0.00274 1.96272 A22 1.84570 -0.00005 0.00000 -0.00137 -0.00167 1.84403 A23 1.94540 -0.00019 0.00000 0.00126 0.00260 1.94800 A24 1.91196 0.00007 0.00000 -0.00141 -0.00136 1.91060 A25 2.47786 0.00021 0.00000 0.08633 0.08733 2.56519 A26 1.96197 0.00038 0.00000 -0.00173 -0.00218 1.95979 A27 1.93582 -0.00029 0.00000 -0.00535 -0.00597 1.92985 A28 1.86152 0.00002 0.00000 0.00130 0.00171 1.86323 A29 1.93528 0.00004 0.00000 0.00467 0.00557 1.94086 A30 1.91282 -0.00027 0.00000 -0.00180 -0.00189 1.91094 A31 1.85152 0.00011 0.00000 0.00306 0.00290 1.85442 A32 2.01260 0.00027 0.00000 -0.06611 -0.06633 1.94627 A33 1.51885 0.00008 0.00000 -0.00824 -0.00779 1.51106 A34 1.87702 0.00002 0.00000 0.00318 0.00263 1.87965 A35 1.85525 -0.00024 0.00000 0.01337 0.01326 1.86851 A36 2.22421 -0.00013 0.00000 -0.00135 -0.00147 2.22274 A37 2.01872 0.00011 0.00000 0.00035 0.00048 2.01920 A38 1.88761 0.00007 0.00000 -0.00283 -0.00277 1.88484 A39 1.84698 -0.00018 0.00000 -0.00792 -0.00860 1.83838 A40 1.55781 0.00025 0.00000 0.00907 0.00955 1.56736 A41 1.79643 -0.00018 0.00000 -0.01036 -0.01039 1.78605 A42 2.22860 0.00003 0.00000 0.00133 0.00122 2.22982 A43 1.90113 0.00003 0.00000 0.00402 0.00406 1.90519 A44 2.02473 -0.00002 0.00000 -0.00128 -0.00112 2.02361 A45 1.93341 0.00002 0.00000 -0.00097 -0.00048 1.93293 A46 1.91242 -0.00028 0.00000 -0.00394 -0.00383 1.90859 A47 1.91598 0.00025 0.00000 0.00471 0.00480 1.92078 A48 1.91014 0.00058 0.00000 0.00125 0.00090 1.91105 A49 1.92721 -0.00040 0.00000 -0.00123 -0.00174 1.92547 A50 1.86335 -0.00017 0.00000 0.00017 0.00033 1.86368 A51 0.74556 -0.00007 0.00000 -0.00993 -0.01162 0.73394 A52 1.41502 0.00018 0.00000 0.01077 0.00957 1.42459 A53 1.41581 0.00028 0.00000 -0.00911 -0.00950 1.40631 A54 1.82428 0.00036 0.00000 0.00654 0.00609 1.83037 A55 1.82476 -0.00006 0.00000 -0.00043 -0.00072 1.82404 D1 -0.57428 0.00003 0.00000 0.00529 0.00559 -0.56869 D2 2.97986 -0.00005 0.00000 -0.00601 -0.00589 2.97397 D3 1.13358 -0.00001 0.00000 -0.00090 -0.00127 1.13231 D4 2.82357 0.00002 0.00000 0.01017 0.01047 2.83404 D5 0.09452 -0.00006 0.00000 -0.00113 -0.00101 0.09351 D6 -1.75176 -0.00002 0.00000 0.00399 0.00361 -1.74814 D7 0.04758 -0.00005 0.00000 0.01461 0.01462 0.06220 D8 -2.86430 -0.00011 0.00000 0.00992 0.00994 -2.85436 D9 2.93368 -0.00003 0.00000 0.00958 0.00959 2.94327 D10 0.02179 -0.00009 0.00000 0.00490 0.00491 0.02671 D11 2.57927 -0.00008 0.00000 -0.03942 -0.03898 2.54029 D12 -1.70477 0.00004 0.00000 -0.03903 -0.03918 -1.74395 D13 0.41223 0.00000 0.00000 -0.03904 -0.03931 0.37292 D14 -0.96091 -0.00001 0.00000 -0.02860 -0.02796 -0.98887 D15 1.03823 0.00012 0.00000 -0.02821 -0.02816 1.01007 D16 -3.12795 0.00007 0.00000 -0.02822 -0.02829 3.12695 D17 0.81880 -0.00001 0.00000 -0.03004 -0.02930 0.78950 D18 2.81795 0.00012 0.00000 -0.02965 -0.02950 2.78845 D19 -1.34823 0.00007 0.00000 -0.02967 -0.02963 -1.37787 D20 -1.08656 -0.00002 0.00000 -0.04935 -0.04914 -1.13569 D21 1.16816 0.00006 0.00000 -0.04641 -0.04634 1.12183 D22 -3.08086 0.00009 0.00000 -0.04650 -0.04621 -3.12707 D23 1.04552 -0.00008 0.00000 -0.04781 -0.04745 0.99807 D24 -2.98294 0.00001 0.00000 -0.04488 -0.04465 -3.02759 D25 -0.94878 0.00003 0.00000 -0.04497 -0.04452 -0.99330 D26 3.07679 -0.00004 0.00000 -0.04751 -0.04740 3.02939 D27 -0.95168 0.00004 0.00000 -0.04458 -0.04460 -0.99628 D28 1.08249 0.00007 0.00000 -0.04466 -0.04447 1.03802 D29 0.60776 -0.00011 0.00000 -0.00012 -0.00040 0.60736 D30 -2.76550 -0.00003 0.00000 0.00442 0.00413 -2.76137 D31 -3.01053 -0.00015 0.00000 -0.00522 -0.00530 -3.01582 D32 -0.10060 -0.00007 0.00000 -0.00068 -0.00077 -0.10137 D33 -1.15341 -0.00010 0.00000 0.00142 0.00182 -1.15159 D34 1.75651 -0.00002 0.00000 0.00596 0.00635 1.76286 D35 -0.70957 0.00006 0.00000 -0.03521 -0.03502 -0.74460 D36 -2.88737 -0.00005 0.00000 -0.03596 -0.03616 -2.92353 D37 1.38724 -0.00004 0.00000 -0.03760 -0.03751 1.34973 D38 2.89394 0.00011 0.00000 -0.02988 -0.02990 2.86405 D39 0.71615 0.00000 0.00000 -0.03063 -0.03104 0.68511 D40 -1.29242 0.00001 0.00000 -0.03227 -0.03239 -1.32481 D41 1.09069 0.00014 0.00000 -0.03098 -0.03109 1.05960 D42 -1.08710 0.00002 0.00000 -0.03173 -0.03222 -1.11933 D43 -3.09568 0.00003 0.00000 -0.03336 -0.03357 -3.12925 D44 -1.34891 -0.00005 0.00000 -0.04680 -0.04692 -1.39583 D45 0.89316 -0.00015 0.00000 -0.05064 -0.05082 0.84234 D46 2.91162 -0.00017 0.00000 -0.04582 -0.04614 2.86548 D47 2.83057 0.00018 0.00000 -0.04184 -0.04202 2.78855 D48 -1.21054 0.00008 0.00000 -0.04568 -0.04592 -1.25646 D49 0.80792 0.00006 0.00000 -0.04086 -0.04124 0.76668 D50 0.77883 0.00006 0.00000 -0.04379 -0.04378 0.73505 D51 3.02090 -0.00005 0.00000 -0.04763 -0.04768 2.97322 D52 -1.24382 -0.00007 0.00000 -0.04280 -0.04300 -1.28682 D53 -1.56489 0.00004 0.00000 0.01539 0.01524 -1.54966 D54 2.69048 -0.00009 0.00000 0.01119 0.01120 2.70168 D55 0.61397 -0.00004 0.00000 0.01304 0.01244 0.62641 D56 0.19835 0.00001 0.00000 0.04998 0.05000 0.24834 D57 2.37644 -0.00006 0.00000 0.04522 0.04477 2.42120 D58 -1.86852 -0.00007 0.00000 0.05063 0.05048 -1.81804 D59 -1.94377 -0.00024 0.00000 0.05153 0.05206 -1.89171 D60 0.23432 -0.00030 0.00000 0.04678 0.04683 0.28114 D61 2.27255 -0.00031 0.00000 0.05218 0.05253 2.32509 D62 2.30284 -0.00010 0.00000 0.05334 0.05340 2.35624 D63 -1.80225 -0.00016 0.00000 0.04859 0.04817 -1.75408 D64 0.23598 -0.00017 0.00000 0.05399 0.05388 0.28986 D65 -0.66694 -0.00003 0.00000 -0.01860 -0.01965 -0.68659 D66 0.84357 0.00019 0.00000 -0.04273 -0.04332 0.80025 D67 1.56670 0.00056 0.00000 0.03131 0.03076 1.59745 D68 -0.62611 0.00026 0.00000 0.03406 0.03390 -0.59220 D69 -2.70169 0.00050 0.00000 0.03188 0.03140 -2.67029 D70 0.59801 -0.00036 0.00000 -0.03068 -0.03117 0.56683 D71 -0.91048 -0.00034 0.00000 -0.05726 -0.05700 -0.96749 D72 0.10797 0.00008 0.00000 0.05468 0.05461 0.16258 D73 -1.66613 -0.00012 0.00000 0.04863 0.04855 -1.61758 D74 2.02889 -0.00020 0.00000 0.04088 0.04049 2.06938 D75 1.85313 0.00015 0.00000 0.04567 0.04571 1.89884 D76 0.07902 -0.00005 0.00000 0.03963 0.03965 0.11867 D77 -2.50914 -0.00013 0.00000 0.03187 0.03158 -2.47755 D78 -1.88901 0.00031 0.00000 0.03893 0.03920 -1.84980 D79 2.62007 0.00011 0.00000 0.03288 0.03315 2.65322 D80 0.03191 0.00003 0.00000 0.02513 0.02508 0.05699 D81 -2.31462 0.00029 0.00000 -0.01909 -0.01839 -2.33302 D82 2.31721 0.00028 0.00000 -0.01641 -0.01624 2.30098 D83 -0.30333 0.00023 0.00000 -0.01008 -0.01000 -0.31333 D84 2.20660 -0.00052 0.00000 -0.04028 -0.04109 2.16551 D85 0.25198 -0.00024 0.00000 -0.02813 -0.02819 0.22379 D86 -2.40846 -0.00033 0.00000 -0.03555 -0.03577 -2.44423 D87 2.84181 0.00000 0.00000 0.04584 0.04674 2.88856 D88 -2.68627 -0.00010 0.00000 0.03569 0.03474 -2.65153 D89 0.73128 -0.00003 0.00000 0.05056 0.05123 0.78250 D90 1.48638 -0.00013 0.00000 0.04040 0.03922 1.52560 D91 -1.31501 0.00006 0.00000 0.05032 0.05131 -1.26371 D92 -0.55991 -0.00004 0.00000 0.04016 0.03930 -0.52061 D93 1.63278 0.00046 0.00000 0.02568 0.02588 1.65866 D94 -2.52718 0.00066 0.00000 0.02278 0.02344 -2.50374 D95 -0.44113 0.00041 0.00000 0.02209 0.02205 -0.41908 D96 -1.61090 -0.00021 0.00000 -0.00619 -0.00641 -1.61731 D97 2.53568 -0.00014 0.00000 -0.00732 -0.00787 2.52781 D98 0.46070 -0.00051 0.00000 -0.00825 -0.00819 0.45250 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.172474 0.001800 NO RMS Displacement 0.033325 0.001200 NO Predicted change in Energy= 3.302303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192505 1.144773 -0.018447 2 6 0 0.693104 1.764689 0.850411 3 6 0 0.630546 -0.961887 0.778180 4 6 0 -0.198523 -0.262840 -0.084889 5 1 0 -0.684644 1.723957 -0.797572 6 1 0 -0.673039 -0.762883 -0.926930 7 6 0 1.093795 1.125008 2.163373 8 1 0 2.142323 1.380161 2.376817 9 1 0 0.506773 1.584652 2.970003 10 6 0 0.866413 -0.411809 2.168508 11 1 0 1.694989 -0.931481 2.650726 12 1 0 -0.030309 -0.647935 2.759117 13 1 0 0.730229 -2.040256 0.664445 14 1 0 0.818769 2.845461 0.797311 15 6 0 2.685434 -0.287345 -0.048852 16 1 0 2.543300 -1.024410 -0.822936 17 6 0 2.652865 1.093685 -0.184705 18 1 0 2.382851 1.664631 -1.057746 19 6 0 4.446521 0.564368 1.032348 20 1 0 5.316728 0.491297 0.354749 21 1 0 4.771304 0.709411 2.064973 22 8 0 3.630014 1.657050 0.634116 23 8 0 3.646930 -0.605242 0.926262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386908 0.000000 3 C 2.397925 2.728250 0.000000 4 C 1.409193 2.404301 1.385969 0.000000 5 H 1.088434 2.148417 3.380307 2.166008 0.000000 6 H 2.166889 3.378448 2.155536 1.088228 2.490229 7 C 2.532844 1.514469 2.547252 2.941240 3.505535 8 H 3.353226 2.139629 3.213456 3.773462 4.264584 9 H 3.100535 2.135370 3.362182 3.639098 3.953922 10 C 2.885660 2.550404 1.513681 2.496814 3.970504 11 H 3.872719 3.393264 2.154157 3.393532 4.960318 12 H 3.309830 3.160260 2.111731 2.874886 4.324819 13 H 3.385586 3.809668 1.088922 2.140862 4.278861 14 H 2.140204 1.089347 3.812045 3.387432 2.462046 15 C 3.214720 2.998149 2.315503 2.884287 3.995415 16 H 3.582902 3.741976 2.495216 2.939778 4.239549 17 C 2.850681 2.315680 3.040115 3.159199 3.451349 18 H 2.825394 2.550748 3.652368 3.365276 3.079080 19 C 4.791827 3.944871 4.117732 4.848600 5.569749 20 H 5.560392 4.821317 4.924565 5.583906 6.234080 21 H 5.400888 4.384118 4.647037 5.501488 6.244264 22 O 3.911512 2.946830 3.984519 4.342885 4.546480 23 O 4.323921 3.787798 3.041002 3.990887 5.211458 6 7 8 9 10 6 H 0.000000 7 C 4.029368 0.000000 8 H 4.840831 1.100033 0.000000 9 H 4.699890 1.098417 1.751773 0.000000 10 C 3.474896 1.553556 2.209637 2.181190 0.000000 11 H 4.293670 2.197292 2.370406 2.800843 1.090473 12 H 3.743429 2.182166 2.996608 2.305944 1.099402 13 H 2.476553 3.521060 4.077436 4.301800 2.220943 14 H 4.268330 2.213983 2.528584 2.531318 3.534439 15 C 3.503783 3.069526 2.993228 4.167064 2.870716 16 H 3.228629 3.954630 4.022581 5.033987 3.483671 17 C 3.880642 2.818714 2.627568 3.846939 3.315951 18 H 3.904920 3.511191 3.454706 4.443965 4.125518 19 C 5.640058 3.582499 2.789703 4.507449 3.880844 20 H 6.252438 4.637442 3.867258 5.583067 4.889849 21 H 6.384356 3.702226 2.731061 4.446499 4.063992 22 O 5.177761 3.009003 2.308007 3.900800 3.777834 23 O 4.703328 3.323057 2.882669 4.339712 3.051535 11 12 13 14 15 11 H 0.000000 12 H 1.751799 0.000000 13 H 2.470922 2.627665 0.000000 14 H 4.297464 4.095538 4.888325 0.000000 15 C 2.946797 3.923006 2.721087 3.743648 0.000000 16 H 3.576953 4.426770 2.555674 4.535978 1.078273 17 C 3.613654 4.347269 3.773482 2.719739 1.388078 18 H 4.578833 5.073435 4.407186 2.698508 2.218025 19 C 3.525286 4.949082 4.553047 4.291760 2.235136 20 H 4.518053 5.972406 5.247918 5.096036 2.773605 21 H 3.535442 5.037828 5.084529 4.668213 3.132512 22 O 3.809400 4.819393 4.698909 3.056477 2.267013 23 O 2.624935 4.108925 3.261128 4.463460 1.405837 16 17 18 19 20 16 H 0.000000 17 C 2.214874 0.000000 18 H 2.704038 1.077538 0.000000 19 C 3.096537 2.231276 3.136527 0.000000 20 H 3.372864 2.783891 3.461140 1.105324 0.000000 21 H 4.038583 3.113921 4.045804 1.092171 1.808294 22 O 3.239472 1.393797 2.101873 1.420994 2.069306 23 O 2.110306 2.260258 3.269022 1.420771 2.077800 21 22 23 21 H 0.000000 22 O 2.061047 0.000000 23 O 2.071037 2.281141 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 2.033005 -0.967648 -0.577143 2 6 0 1.095397 -1.350520 0.370387 3 6 0 1.330399 1.299343 -0.234880 4 6 0 2.128606 0.396116 -0.918955 5 1 0 2.501086 -1.717352 -1.212385 6 1 0 2.648000 0.690940 -1.828653 7 6 0 0.713201 -0.441181 1.519580 8 1 0 -0.352800 -0.587519 1.748272 9 1 0 1.256236 -0.765280 2.417685 10 6 0 1.036584 1.050298 1.228978 11 1 0 0.234141 1.702533 1.575105 12 1 0 1.936094 1.346151 1.787581 13 1 0 1.300646 2.337741 -0.561372 14 1 0 0.902996 -2.411205 0.527256 15 6 0 -0.748305 0.595095 -0.972833 16 1 0 -0.546859 1.154642 -1.872277 17 6 0 -0.800255 -0.784982 -0.833376 18 1 0 -0.551695 -1.532305 -1.568777 19 6 0 -2.577744 0.078447 0.202778 20 1 0 -3.429872 0.066350 -0.501120 21 1 0 -2.928690 0.160016 1.233806 22 8 0 -1.824795 -1.117108 0.051315 23 8 0 -1.704532 1.155293 -0.107855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534813 0.9996263 0.9305097 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 650.1803849806 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= 0.999461 0.031966 0.001611 0.007297 Ang= 3.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486746913 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153675 -0.000204101 0.000316887 2 6 -0.002221444 0.000329621 0.001032107 3 6 -0.001653000 -0.000720482 -0.000153540 4 6 0.000238200 0.000436301 0.000101595 5 1 0.000025285 0.000003742 -0.000000119 6 1 0.000001027 0.000002697 0.000042790 7 6 0.002027618 0.000306290 0.000213198 8 1 -0.002981236 -0.000397141 0.000233835 9 1 -0.000261016 0.000007947 -0.000327780 10 6 -0.001031658 0.001621145 -0.000393798 11 1 0.002883487 -0.000194439 0.000464175 12 1 0.000073773 0.000174197 0.000363628 13 1 -0.000104634 -0.000033303 -0.000035747 14 1 0.000140903 -0.000058576 -0.000126865 15 6 0.001056757 -0.000065422 -0.000352907 16 1 -0.000162428 -0.000061289 0.000068134 17 6 0.001436074 -0.000904641 -0.001346126 18 1 0.000056051 0.000067614 -0.000052555 19 6 0.000121244 -0.001606718 0.000515212 20 1 0.000043926 -0.000255071 0.000268087 21 1 -0.000833384 -0.001081277 0.000563634 22 8 -0.000363545 0.001506566 -0.000259895 23 8 0.001354325 0.001126342 -0.001133950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981236 RMS 0.000884613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001784565 RMS 0.000371978 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00164 0.00261 0.00510 0.01263 Eigenvalues --- 0.01363 0.01402 0.01475 0.01505 0.01598 Eigenvalues --- 0.01863 0.01891 0.02117 0.02200 0.02430 Eigenvalues --- 0.02997 0.03115 0.03346 0.03623 0.04102 Eigenvalues --- 0.04387 0.04545 0.04722 0.05143 0.05222 Eigenvalues --- 0.05550 0.05817 0.06084 0.06493 0.07110 Eigenvalues --- 0.08822 0.09230 0.11004 0.11830 0.12000 Eigenvalues --- 0.12352 0.15057 0.15908 0.17788 0.17962 Eigenvalues --- 0.22794 0.23953 0.26349 0.26874 0.29020 Eigenvalues --- 0.29165 0.29510 0.32089 0.32435 0.32862 Eigenvalues --- 0.34222 0.35301 0.35306 0.35464 0.35498 Eigenvalues --- 0.36378 0.38189 0.38351 0.41151 0.41219 Eigenvalues --- 0.436691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D63 D60 D57 1 0.47837 -0.29846 0.18968 0.18920 0.18642 D64 D61 D58 A32 A25 1 0.17664 0.17616 0.17338 -0.17180 0.16069 RFO step: Lambda0=1.481148432D-03 Lambda=-5.24372666D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03260742 RMS(Int)= 0.00145014 Iteration 2 RMS(Cart)= 0.00122341 RMS(Int)= 0.00053431 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00053431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053431 Iteration 1 RMS(Cart)= 0.00007304 RMS(Int)= 0.00003339 Iteration 2 RMS(Cart)= 0.00001967 RMS(Int)= 0.00003675 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00003921 Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00004019 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00004055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62088 -0.00030 0.00000 -0.00074 -0.00071 2.62016 R2 2.66299 -0.00023 0.00000 -0.00174 -0.00172 2.66127 R3 2.05684 -0.00001 0.00000 0.00005 0.00005 2.05689 R4 2.86193 0.00001 0.00000 -0.00109 -0.00101 2.86092 R5 2.05857 -0.00003 0.00000 -0.00009 -0.00009 2.05848 R6 4.37600 0.00178 0.00000 0.00000 0.00001 4.37601 R7 2.61910 -0.00017 0.00000 0.00121 0.00123 2.62034 R8 2.86044 0.00074 0.00000 0.01062 0.01112 2.87156 R9 2.05777 0.00003 0.00000 -0.00039 -0.00039 2.05737 R10 4.37567 0.00159 0.00000 0.00000 0.00000 4.37566 R11 2.05645 -0.00004 0.00000 -0.00007 -0.00007 2.05639 R12 2.07876 -0.00164 0.00000 -0.00394 -0.00284 2.07592 R13 2.07571 -0.00010 0.00000 -0.00014 -0.00014 2.07556 R14 2.93580 -0.00046 0.00000 -0.00111 -0.00040 2.93540 R15 5.16096 0.00142 0.00000 -0.21051 -0.20961 4.95135 R16 2.06069 0.00170 0.00000 0.01104 0.01125 2.07195 R17 2.07757 0.00010 0.00000 0.00066 0.00066 2.07823 R18 6.68102 -0.00173 0.00000 0.15563 0.15540 6.83641 R19 2.03764 0.00002 0.00000 0.00013 0.00013 2.03778 R20 2.62309 -0.00003 0.00000 0.00162 0.00153 2.62462 R21 2.65665 -0.00006 0.00000 -0.00681 -0.00768 2.64896 R22 2.03625 0.00006 0.00000 -0.00024 -0.00024 2.03601 R23 2.63389 0.00040 0.00000 -0.00146 -0.00143 2.63246 R24 2.08876 -0.00011 0.00000 -0.00100 -0.00100 2.08775 R25 2.06390 0.00031 0.00000 -0.00479 -0.00547 2.05843 R26 2.68529 0.00125 0.00000 0.01054 0.01069 2.69598 R27 2.68487 -0.00112 0.00000 -0.01536 -0.01635 2.66852 A1 2.07002 0.00014 0.00000 -0.00046 -0.00063 2.06938 A2 2.09361 -0.00006 0.00000 -0.00105 -0.00096 2.09264 A3 2.08961 -0.00007 0.00000 0.00027 0.00035 2.08996 A4 2.12148 0.00005 0.00000 0.00266 0.00253 2.12401 A5 2.07897 0.00001 0.00000 0.00165 0.00173 2.08070 A6 1.70202 -0.00002 0.00000 -0.01028 -0.01031 1.69171 A7 2.01617 -0.00003 0.00000 -0.00163 -0.00165 2.01452 A8 1.61203 0.00005 0.00000 0.00432 0.00437 1.61641 A9 1.73967 -0.00010 0.00000 -0.00061 -0.00050 1.73917 A10 2.07361 -0.00023 0.00000 -0.01475 -0.01493 2.05868 A11 2.08197 0.00011 0.00000 0.00038 0.00036 2.08234 A12 1.73302 0.00009 0.00000 -0.00396 -0.00397 1.72905 A13 2.02812 0.00010 0.00000 0.00749 0.00762 2.03575 A14 1.65481 0.00001 0.00000 0.02276 0.02287 1.67768 A15 1.74157 -0.00005 0.00000 -0.00371 -0.00389 1.73768 A16 2.06223 0.00004 0.00000 -0.00037 -0.00054 2.06169 A17 2.09132 0.00002 0.00000 -0.00034 -0.00027 2.09105 A18 2.10705 -0.00005 0.00000 0.00106 0.00114 2.10819 A19 1.89910 0.00032 0.00000 0.00066 -0.00034 1.89876 A20 1.89495 -0.00019 0.00000 0.00121 0.00139 1.89634 A21 1.96272 -0.00004 0.00000 -0.00198 -0.00268 1.96005 A22 1.84403 0.00003 0.00000 -0.00432 -0.00423 1.83981 A23 1.94800 -0.00015 0.00000 0.00427 0.00559 1.95359 A24 1.91060 0.00004 0.00000 -0.00002 0.00009 1.91070 A25 2.56519 0.00009 0.00000 0.07230 0.07211 2.63730 A26 1.95979 0.00008 0.00000 -0.00908 -0.01031 1.94949 A27 1.92985 0.00000 0.00000 0.02775 0.02944 1.95930 A28 1.86323 0.00011 0.00000 -0.00895 -0.00936 1.85387 A29 1.94086 0.00002 0.00000 -0.00409 -0.00446 1.93639 A30 1.91094 -0.00019 0.00000 -0.00177 -0.00102 1.90992 A31 1.85442 -0.00002 0.00000 -0.00411 -0.00468 1.84974 A32 1.94627 -0.00004 0.00000 -0.08804 -0.08723 1.85904 A33 1.51106 0.00020 0.00000 -0.00444 -0.00409 1.50696 A34 1.87965 -0.00021 0.00000 -0.00007 -0.00037 1.87928 A35 1.86851 0.00008 0.00000 0.02104 0.02057 1.88908 A36 2.22274 -0.00001 0.00000 0.00034 0.00042 2.22316 A37 2.01920 0.00008 0.00000 -0.00897 -0.00915 2.01005 A38 1.88484 -0.00009 0.00000 -0.00022 -0.00003 1.88482 A39 1.83838 -0.00003 0.00000 -0.00552 -0.00583 1.83255 A40 1.56736 0.00015 0.00000 0.00305 0.00325 1.57061 A41 1.78605 -0.00040 0.00000 -0.00607 -0.00589 1.78015 A42 2.22982 -0.00005 0.00000 -0.00148 -0.00143 2.22840 A43 1.90519 0.00012 0.00000 0.00361 0.00331 1.90850 A44 2.02361 0.00006 0.00000 0.00201 0.00221 2.02581 A45 1.93293 0.00007 0.00000 0.00335 0.00358 1.93651 A46 1.90859 0.00009 0.00000 0.00119 0.00129 1.90988 A47 1.92078 -0.00017 0.00000 -0.00056 -0.00052 1.92026 A48 1.91105 -0.00011 0.00000 -0.00570 -0.00537 1.90568 A49 1.92547 0.00013 0.00000 -0.00536 -0.00612 1.91934 A50 1.86368 -0.00001 0.00000 0.00718 0.00724 1.87092 A51 0.73394 0.00006 0.00000 -0.01276 -0.01425 0.71969 A52 1.42459 0.00030 0.00000 0.03309 0.03312 1.45771 A53 1.40631 0.00063 0.00000 0.04457 0.04502 1.45133 A54 1.83037 -0.00039 0.00000 0.00147 0.00049 1.83085 A55 1.82404 0.00059 0.00000 0.01307 0.01259 1.83663 D1 -0.56869 -0.00002 0.00000 0.00082 0.00084 -0.56785 D2 2.97397 -0.00009 0.00000 -0.00656 -0.00641 2.96756 D3 1.13231 0.00003 0.00000 0.00000 0.00001 1.13232 D4 2.83404 -0.00003 0.00000 0.00607 0.00603 2.84007 D5 0.09351 -0.00009 0.00000 -0.00131 -0.00122 0.09229 D6 -1.74814 0.00003 0.00000 0.00525 0.00520 -1.74294 D7 0.06220 -0.00002 0.00000 0.01506 0.01493 0.07713 D8 -2.85436 -0.00010 0.00000 0.01318 0.01317 -2.84119 D9 2.94327 -0.00002 0.00000 0.00962 0.00954 2.95282 D10 0.02671 -0.00010 0.00000 0.00773 0.00778 0.03449 D11 2.54029 -0.00007 0.00000 -0.04299 -0.04250 2.49779 D12 -1.74395 0.00003 0.00000 -0.04711 -0.04693 -1.79088 D13 0.37292 -0.00009 0.00000 -0.04759 -0.04757 0.32534 D14 -0.98887 0.00000 0.00000 -0.03520 -0.03482 -1.02369 D15 1.01007 0.00010 0.00000 -0.03931 -0.03925 0.97083 D16 3.12695 -0.00001 0.00000 -0.03979 -0.03989 3.08705 D17 0.78950 -0.00009 0.00000 -0.03397 -0.03344 0.75606 D18 2.78845 0.00001 0.00000 -0.03808 -0.03787 2.75058 D19 -1.37787 -0.00010 0.00000 -0.03856 -0.03852 -1.41639 D20 -1.13569 0.00000 0.00000 -0.03444 -0.03436 -1.17005 D21 1.12183 -0.00001 0.00000 -0.03615 -0.03601 1.08581 D22 -3.12707 0.00004 0.00000 -0.03398 -0.03359 3.12253 D23 0.99807 0.00005 0.00000 -0.03230 -0.03236 0.96571 D24 -3.02759 0.00005 0.00000 -0.03401 -0.03402 -3.06161 D25 -0.99330 0.00010 0.00000 -0.03185 -0.03159 -1.02489 D26 3.02939 0.00002 0.00000 -0.03313 -0.03319 2.99621 D27 -0.99628 0.00001 0.00000 -0.03484 -0.03484 -1.03112 D28 1.03802 0.00006 0.00000 -0.03268 -0.03242 1.00560 D29 0.60736 -0.00013 0.00000 0.01273 0.01278 0.62015 D30 -2.76137 -0.00004 0.00000 0.01444 0.01437 -2.74700 D31 -3.01582 -0.00016 0.00000 -0.00079 -0.00051 -3.01633 D32 -0.10137 -0.00007 0.00000 0.00092 0.00108 -0.10029 D33 -1.15159 -0.00013 0.00000 -0.00762 -0.00755 -1.15914 D34 1.76286 -0.00004 0.00000 -0.00591 -0.00597 1.75690 D35 -0.74460 0.00006 0.00000 -0.05853 -0.05833 -0.80292 D36 -2.92353 -0.00002 0.00000 -0.06753 -0.06721 -2.99074 D37 1.34973 -0.00006 0.00000 -0.07181 -0.07137 1.27837 D38 2.86405 0.00008 0.00000 -0.04373 -0.04364 2.82041 D39 0.68511 -0.00001 0.00000 -0.05273 -0.05252 0.63259 D40 -1.32481 -0.00004 0.00000 -0.05701 -0.05668 -1.38149 D41 1.05960 0.00012 0.00000 -0.05302 -0.05310 1.00650 D42 -1.11933 0.00003 0.00000 -0.06202 -0.06199 -1.18132 D43 -3.12925 0.00000 0.00000 -0.06630 -0.06614 3.08779 D44 -1.39583 -0.00015 0.00000 -0.02810 -0.02802 -1.42385 D45 0.84234 -0.00013 0.00000 -0.02934 -0.02910 0.81324 D46 2.86548 -0.00031 0.00000 -0.01903 -0.01879 2.84669 D47 2.78855 0.00007 0.00000 -0.01756 -0.01731 2.77124 D48 -1.25646 0.00009 0.00000 -0.01880 -0.01839 -1.27485 D49 0.76668 -0.00009 0.00000 -0.00849 -0.00808 0.75860 D50 0.73505 -0.00003 0.00000 -0.03003 -0.03000 0.70505 D51 2.97322 -0.00001 0.00000 -0.03127 -0.03108 2.94214 D52 -1.28682 -0.00018 0.00000 -0.02096 -0.02077 -1.30759 D53 -1.54966 -0.00004 0.00000 0.01765 0.01794 -1.53172 D54 2.70168 0.00002 0.00000 0.01818 0.01867 2.72035 D55 0.62641 0.00003 0.00000 0.01853 0.01813 0.64454 D56 0.24834 0.00006 0.00000 0.07122 0.07098 0.31932 D57 2.42120 0.00013 0.00000 0.09780 0.09855 2.51976 D58 -1.81804 0.00000 0.00000 0.08922 0.08956 -1.72848 D59 -1.89171 -0.00021 0.00000 0.06864 0.06923 -1.82249 D60 0.28114 -0.00014 0.00000 0.09522 0.09680 0.37795 D61 2.32509 -0.00027 0.00000 0.08664 0.08782 2.41290 D62 2.35624 -0.00018 0.00000 0.07143 0.07105 2.42729 D63 -1.75408 -0.00011 0.00000 0.09801 0.09862 -1.65546 D64 0.28986 -0.00024 0.00000 0.08943 0.08963 0.37949 D65 -0.68659 -0.00035 0.00000 -0.04774 -0.04885 -0.73543 D66 0.80025 0.00025 0.00000 -0.01687 -0.01733 0.78293 D67 1.59745 0.00006 0.00000 -0.02206 -0.01982 1.57763 D68 -0.59220 -0.00006 0.00000 -0.02786 -0.02513 -0.61734 D69 -2.67029 0.00017 0.00000 -0.02098 -0.01868 -2.68897 D70 0.56683 -0.00029 0.00000 0.01746 0.01626 0.58310 D71 -0.96749 -0.00004 0.00000 0.01545 0.01527 -0.95222 D72 0.16258 0.00002 0.00000 0.03477 0.03454 0.19712 D73 -1.61758 -0.00013 0.00000 0.03603 0.03577 -1.58182 D74 2.06938 -0.00040 0.00000 0.02680 0.02651 2.09588 D75 1.89884 0.00011 0.00000 0.02893 0.02896 1.92779 D76 0.11867 -0.00004 0.00000 0.03019 0.03018 0.14885 D77 -2.47755 -0.00031 0.00000 0.02096 0.02092 -2.45663 D78 -1.84980 0.00009 0.00000 0.01036 0.01069 -1.83912 D79 2.65322 -0.00007 0.00000 0.01163 0.01191 2.66513 D80 0.05699 -0.00034 0.00000 0.00239 0.00265 0.05964 D81 -2.33302 0.00057 0.00000 0.01472 0.01498 -2.31804 D82 2.30098 0.00027 0.00000 0.01233 0.01268 2.31365 D83 -0.31333 0.00032 0.00000 0.02523 0.02516 -0.28817 D84 2.16551 -0.00028 0.00000 -0.04016 -0.04062 2.12489 D85 0.22379 -0.00010 0.00000 -0.03252 -0.03260 0.19118 D86 -2.44423 -0.00030 0.00000 -0.03923 -0.03934 -2.48357 D87 2.88856 0.00012 0.00000 0.03118 0.03161 2.92017 D88 -2.65153 0.00013 0.00000 0.01378 0.01329 -2.63824 D89 0.78250 0.00004 0.00000 0.03128 0.03123 0.81374 D90 1.52560 0.00005 0.00000 0.01387 0.01291 1.53851 D91 -1.26371 0.00004 0.00000 0.02910 0.02921 -1.23450 D92 -0.52061 0.00005 0.00000 0.01169 0.01088 -0.50972 D93 1.65866 0.00020 0.00000 0.05274 0.05281 1.71148 D94 -2.50374 0.00027 0.00000 0.05404 0.05466 -2.44907 D95 -0.41908 0.00035 0.00000 0.04867 0.04857 -0.37050 D96 -1.61731 -0.00040 0.00000 -0.05030 -0.05041 -1.66771 D97 2.52781 -0.00045 0.00000 -0.05056 -0.05049 2.47732 D98 0.45250 -0.00038 0.00000 -0.04502 -0.04492 0.40758 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.152343 0.001800 NO RMS Displacement 0.032897 0.001200 NO Predicted change in Energy= 4.607688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185019 1.145491 -0.003596 2 6 0 0.706554 1.755683 0.865444 3 6 0 0.635224 -0.968473 0.774513 4 6 0 -0.189198 -0.260335 -0.086642 5 1 0 -0.679957 1.733480 -0.774341 6 1 0 -0.658914 -0.750587 -0.937044 7 6 0 1.121516 1.103184 2.167002 8 1 0 2.182119 1.322748 2.350524 9 1 0 0.577018 1.584547 2.990510 10 6 0 0.834551 -0.423378 2.178871 11 1 0 1.614373 -0.964561 2.727645 12 1 0 -0.104157 -0.614981 2.718845 13 1 0 0.736999 -2.045221 0.649802 14 1 0 0.836185 2.836366 0.821934 15 6 0 2.690705 -0.290042 -0.047843 16 1 0 2.557735 -1.043295 -0.807945 17 6 0 2.645808 1.088611 -0.210053 18 1 0 2.348504 1.639154 -1.087167 19 6 0 4.443414 0.593093 1.023241 20 1 0 5.337869 0.515117 0.379475 21 1 0 4.724653 0.759149 2.062400 22 8 0 3.631489 1.678413 0.578061 23 8 0 3.666397 -0.581108 0.915625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386530 0.000000 3 C 2.397311 2.726606 0.000000 4 C 1.408283 2.402741 1.386622 0.000000 5 H 1.088458 2.147510 3.380710 2.165426 0.000000 6 H 2.165875 3.375626 2.156779 1.088193 2.489478 7 C 2.533835 1.513936 2.543083 2.942120 3.506291 8 H 3.343149 2.137800 3.182199 3.750876 4.257342 9 H 3.120600 2.135877 3.381116 3.668725 3.971935 10 C 2.874724 2.547505 1.519566 2.491425 3.958185 11 H 3.892275 3.419306 2.184828 3.415994 4.980690 12 H 3.243067 3.116471 2.109992 2.829092 4.248430 13 H 3.384922 3.807138 1.088714 2.141497 4.279548 14 H 2.140891 1.089299 3.810438 3.386218 2.462344 15 C 3.214421 2.992648 2.315500 2.880317 3.997975 16 H 3.600064 3.749851 2.491148 2.946004 4.265472 17 C 2.838915 2.315683 3.040298 3.141997 3.434383 18 H 2.799386 2.553873 3.633304 3.324009 3.046035 19 C 4.773042 3.916713 4.123428 4.839553 5.548037 20 H 5.571930 4.819155 4.946915 5.600630 6.247394 21 H 5.340644 4.309397 4.622419 5.459273 6.181118 22 O 3.897186 2.940035 4.002774 4.335691 4.518914 23 O 4.319666 3.771443 3.059080 3.996629 5.206159 6 7 8 9 10 6 H 0.000000 7 C 4.030075 0.000000 8 H 4.814384 1.098529 0.000000 9 H 4.733504 1.098341 1.747705 0.000000 10 C 3.470797 1.553346 2.212320 2.181019 0.000000 11 H 4.317819 2.198363 2.386700 2.764626 1.096428 12 H 3.700225 2.181489 3.019521 2.318561 1.099752 13 H 2.478454 3.515993 4.040302 4.322005 2.231131 14 H 4.265624 2.212361 2.537552 2.517328 3.530894 15 C 3.496102 3.051061 2.934607 4.148897 2.901955 16 H 3.232518 3.939595 3.964237 5.025640 3.503532 17 C 3.851279 2.823839 2.612734 3.843104 3.357636 18 H 3.844211 3.518860 3.456228 4.446188 4.148867 19 C 5.628672 3.550125 2.721678 4.449960 3.923339 20 H 6.268703 4.617219 3.807369 5.534157 4.939482 21 H 6.344979 3.621035 2.620141 4.329613 4.067534 22 O 5.157823 3.025820 2.317066 3.893394 3.847464 23 O 4.708442 3.298364 2.808324 4.305749 3.104838 11 12 13 14 15 11 H 0.000000 12 H 1.753746 0.000000 13 H 2.501009 2.652182 0.000000 14 H 4.322540 4.048988 4.885628 0.000000 15 C 3.052343 3.946061 2.717412 3.737671 0.000000 16 H 3.660127 4.439298 2.538495 4.546648 1.078344 17 C 3.729536 4.363825 3.768793 2.719261 1.388889 18 H 4.676651 5.057904 4.380483 2.713870 2.217903 19 C 3.651678 5.001491 4.564829 4.252634 2.235875 20 H 4.644112 6.030375 5.272230 5.084204 2.799707 21 H 3.617675 5.063256 5.075560 4.579713 3.113016 22 O 3.959139 4.878284 4.716849 3.035466 2.269723 23 O 2.764282 4.179692 3.285675 4.438244 1.401772 16 17 18 19 20 16 H 0.000000 17 C 2.215909 0.000000 18 H 2.705046 1.077412 0.000000 19 C 3.096255 2.235607 3.152255 0.000000 20 H 3.401142 2.814895 3.514371 1.104792 0.000000 21 H 4.022837 3.097447 4.042309 1.089275 1.807712 22 O 3.237538 1.393038 2.102516 1.426649 2.074711 23 O 2.100820 2.257590 3.267657 1.412121 2.069538 21 22 23 21 H 0.000000 22 O 2.059931 0.000000 23 O 2.057009 2.284864 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 2.008474 -1.015241 -0.535588 2 6 0 1.068347 -1.335198 0.432015 3 6 0 1.347552 1.276911 -0.298269 4 6 0 2.120218 0.326563 -0.948305 5 1 0 2.461290 -1.803768 -1.133856 6 1 0 2.630482 0.565453 -1.879286 7 6 0 0.697343 -0.364014 1.532541 8 1 0 -0.377877 -0.455977 1.737999 9 1 0 1.199151 -0.674471 2.458909 10 6 0 1.099738 1.096699 1.190084 11 1 0 0.360494 1.807930 1.577153 12 1 0 2.047409 1.342164 1.691206 13 1 0 1.328797 2.297758 -0.676178 14 1 0 0.856974 -2.382947 0.642054 15 6 0 -0.749213 0.574092 -0.984681 16 1 0 -0.555153 1.113683 -1.897921 17 6 0 -0.808639 -0.803171 -0.815486 18 1 0 -0.549455 -1.566292 -1.530530 19 6 0 -2.569843 0.100346 0.223627 20 1 0 -3.452291 0.088166 -0.440981 21 1 0 -2.868487 0.206590 1.265762 22 8 0 -1.840611 -1.115737 0.066496 23 8 0 -1.705039 1.155712 -0.140241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9492802 0.9979011 0.9305895 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 649.9794097584 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= 0.999784 0.019780 -0.002580 0.005775 Ang= 2.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485967071 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620420 -0.000108547 0.000070685 2 6 -0.001877936 0.000927917 0.001081923 3 6 -0.000480318 -0.000808999 0.002232678 4 6 0.000088756 -0.000153469 -0.000029381 5 1 0.000019851 -0.000020560 -0.000020294 6 1 0.000026899 -0.000067851 0.000024026 7 6 0.000625251 -0.000241348 0.000327302 8 1 -0.001971565 -0.000424291 0.000562732 9 1 -0.000533507 -0.000201189 -0.000153018 10 6 0.000955494 0.001434530 -0.000707024 11 1 0.000717540 0.000563770 -0.003260772 12 1 0.000326227 0.000656741 0.000613821 13 1 -0.000189179 -0.000058547 0.000287508 14 1 0.000143643 -0.000049540 -0.000345907 15 6 -0.000037964 0.000322193 -0.002106412 16 1 -0.000684704 0.000292027 -0.000278698 17 6 0.001456675 -0.000947785 -0.000686373 18 1 0.000361569 0.000240764 0.000033564 19 6 0.001553051 0.002019764 -0.000566598 20 1 0.000437519 0.000645049 0.000158642 21 1 0.000861550 -0.000207457 0.002276403 22 8 -0.000269468 -0.001329697 -0.000215176 23 8 -0.000908962 -0.002483475 0.000700372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260772 RMS 0.000969926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002606750 RMS 0.000507257 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 --- -0.00020 0.00163 0.00264 0.00635 0.01265 Eigenvalues --- 0.01372 0.01403 0.01473 0.01521 0.01607 Eigenvalues --- 0.01880 0.01887 0.02117 0.02181 0.02431 Eigenvalues --- 0.02998 0.03115 0.03344 0.03621 0.04112 Eigenvalues --- 0.04383 0.04550 0.04733 0.05141 0.05220 Eigenvalues --- 0.05571 0.05823 0.06107 0.06497 0.07100 Eigenvalues --- 0.08831 0.09214 0.10968 0.11826 0.11987 Eigenvalues --- 0.12324 0.15044 0.15967 0.17708 0.18183 Eigenvalues --- 0.22841 0.23895 0.26377 0.26777 0.28959 Eigenvalues --- 0.29299 0.29619 0.32102 0.32434 0.32863 Eigenvalues --- 0.34257 0.35300 0.35303 0.35464 0.35490 Eigenvalues --- 0.36296 0.38190 0.38348 0.41168 0.41196 Eigenvalues --- 0.436431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A25 D64 D62 1 0.45528 -0.36841 0.22953 0.15553 0.15151 D61 D59 D58 D56 D63 1 0.15017 0.14616 0.14039 0.13638 0.13419 RFO step: Lambda0=1.337021039D-03 Lambda=-7.08644134D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.03312154 RMS(Int)= 0.00239869 Iteration 2 RMS(Cart)= 0.00224991 RMS(Int)= 0.00060749 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00060748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060748 Iteration 1 RMS(Cart)= 0.00005912 RMS(Int)= 0.00001895 Iteration 2 RMS(Cart)= 0.00001001 RMS(Int)= 0.00002043 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00002136 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00002172 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62016 0.00040 0.00000 0.00211 0.00234 2.62250 R2 2.66127 0.00021 0.00000 0.00318 0.00337 2.66464 R3 2.05689 -0.00001 0.00000 0.00006 0.00006 2.05694 R4 2.86092 0.00024 0.00000 0.00069 0.00114 2.86206 R5 2.05848 -0.00002 0.00000 -0.00008 -0.00008 2.05840 R6 4.37601 0.00223 0.00000 0.00000 0.00000 4.37600 R7 2.62034 0.00001 0.00000 -0.00153 -0.00160 2.61874 R8 2.87156 -0.00150 0.00000 -0.01122 -0.01134 2.86023 R9 2.05737 0.00001 0.00000 -0.00022 -0.00022 2.05715 R10 4.37566 0.00049 0.00000 0.00000 0.00000 4.37566 R11 2.05639 0.00000 0.00000 -0.00007 -0.00007 2.05631 R12 2.07592 -0.00067 0.00000 0.00202 0.00386 2.07978 R13 2.07556 0.00006 0.00000 0.00005 0.00005 2.07562 R14 2.93540 -0.00136 0.00000 -0.00947 -0.00837 2.92703 R15 4.95135 0.00120 0.00000 -0.22462 -0.22346 4.72789 R16 2.07195 -0.00127 0.00000 -0.01233 -0.01243 2.05952 R17 2.07823 -0.00009 0.00000 -0.00018 -0.00018 2.07805 R18 6.83641 -0.00091 0.00000 0.13180 0.13108 6.96750 R19 2.03778 0.00008 0.00000 0.00003 0.00003 2.03781 R20 2.62462 -0.00029 0.00000 -0.00356 -0.00366 2.62096 R21 2.64896 0.00140 0.00000 0.01148 0.01117 2.66013 R22 2.03601 0.00000 0.00000 -0.00039 -0.00039 2.03562 R23 2.63246 0.00027 0.00000 -0.00579 -0.00654 2.62592 R24 2.08775 0.00022 0.00000 0.00084 0.00084 2.08860 R25 2.05843 0.00144 0.00000 0.01057 0.01005 2.06848 R26 2.69598 -0.00026 0.00000 -0.00346 -0.00385 2.69213 R27 2.66852 0.00261 0.00000 0.01613 0.01605 2.68457 A1 2.06938 -0.00019 0.00000 0.00271 0.00279 2.07217 A2 2.09264 0.00015 0.00000 -0.00262 -0.00266 2.08998 A3 2.08996 0.00005 0.00000 -0.00088 -0.00090 2.08906 A4 2.12401 -0.00013 0.00000 0.00422 0.00444 2.12844 A5 2.08070 0.00005 0.00000 -0.00122 -0.00133 2.07937 A6 1.69171 0.00015 0.00000 0.00169 0.00164 1.69335 A7 2.01452 0.00010 0.00000 0.00265 0.00247 2.01699 A8 1.61641 -0.00035 0.00000 -0.01937 -0.01986 1.59655 A9 1.73917 0.00014 0.00000 0.00276 0.00320 1.74236 A10 2.05868 -0.00030 0.00000 -0.00494 -0.00486 2.05382 A11 2.08234 -0.00002 0.00000 0.00324 0.00326 2.08559 A12 1.72905 0.00036 0.00000 0.01063 0.01067 1.73972 A13 2.03575 0.00029 0.00000 0.00322 0.00319 2.03893 A14 1.67768 -0.00025 0.00000 -0.01533 -0.01596 1.66172 A15 1.73768 -0.00006 0.00000 0.00097 0.00133 1.73901 A16 2.06169 0.00004 0.00000 -0.00485 -0.00511 2.05658 A17 2.09105 0.00011 0.00000 0.00155 0.00170 2.09275 A18 2.10819 -0.00014 0.00000 0.00403 0.00415 2.11233 A19 1.89876 0.00069 0.00000 0.00509 0.00591 1.90466 A20 1.89634 0.00008 0.00000 0.01133 0.01158 1.90792 A21 1.96005 -0.00041 0.00000 -0.00910 -0.01043 1.94962 A22 1.83981 -0.00017 0.00000 -0.00395 -0.00495 1.83486 A23 1.95359 -0.00036 0.00000 -0.00406 -0.00336 1.95022 A24 1.91070 0.00020 0.00000 0.00155 0.00210 1.91279 A25 2.63730 0.00070 0.00000 0.11449 0.11639 2.75368 A26 1.94949 0.00116 0.00000 0.00516 0.00525 1.95474 A27 1.95930 -0.00067 0.00000 -0.02948 -0.03030 1.92900 A28 1.85387 -0.00021 0.00000 0.00578 0.00613 1.86000 A29 1.93639 -0.00014 0.00000 0.01354 0.01401 1.95040 A30 1.90992 -0.00058 0.00000 -0.00838 -0.00873 1.90119 A31 1.84974 0.00038 0.00000 0.01367 0.01399 1.86373 A32 1.85904 0.00104 0.00000 -0.04740 -0.04959 1.80945 A33 1.50696 0.00015 0.00000 -0.00822 -0.00780 1.49916 A34 1.87928 0.00011 0.00000 0.00327 0.00295 1.88224 A35 1.88908 -0.00059 0.00000 0.00767 0.00731 1.89639 A36 2.22316 -0.00005 0.00000 -0.00072 -0.00087 2.22230 A37 2.01005 0.00023 0.00000 0.00466 0.00488 2.01494 A38 1.88482 -0.00002 0.00000 -0.00461 -0.00455 1.88027 A39 1.83255 -0.00017 0.00000 -0.00923 -0.00966 1.82289 A40 1.57061 0.00017 0.00000 0.00617 0.00675 1.57736 A41 1.78015 -0.00021 0.00000 -0.01051 -0.01107 1.76908 A42 2.22840 0.00000 0.00000 0.00328 0.00311 2.23151 A43 1.90850 0.00009 0.00000 0.00492 0.00510 1.91361 A44 2.02581 0.00000 0.00000 -0.00192 -0.00185 2.02396 A45 1.93651 -0.00027 0.00000 -0.00784 -0.00713 1.92938 A46 1.90988 -0.00005 0.00000 -0.00138 -0.00133 1.90855 A47 1.92026 0.00060 0.00000 0.00530 0.00540 1.92566 A48 1.90568 0.00081 0.00000 0.00225 0.00124 1.90692 A49 1.91934 -0.00020 0.00000 0.00773 0.00736 1.92670 A50 1.87092 -0.00091 0.00000 -0.00603 -0.00553 1.86540 A51 0.71969 -0.00052 0.00000 -0.01733 -0.01970 0.69998 A52 1.45771 -0.00021 0.00000 -0.01529 -0.01658 1.44113 A53 1.45133 -0.00047 0.00000 -0.03050 -0.03019 1.42113 A54 1.83085 0.00103 0.00000 0.00902 0.00861 1.83946 A55 1.83663 -0.00011 0.00000 -0.00012 -0.00069 1.83594 D1 -0.56785 0.00014 0.00000 0.01240 0.01276 -0.55509 D2 2.96756 0.00006 0.00000 -0.00481 -0.00461 2.96295 D3 1.13232 -0.00021 0.00000 -0.00876 -0.00901 1.12331 D4 2.84007 0.00009 0.00000 0.01582 0.01610 2.85617 D5 0.09229 0.00001 0.00000 -0.00138 -0.00127 0.09102 D6 -1.74294 -0.00026 0.00000 -0.00534 -0.00567 -1.74861 D7 0.07713 -0.00017 0.00000 0.01592 0.01593 0.09306 D8 -2.84119 -0.00022 0.00000 0.01182 0.01173 -2.82946 D9 2.95282 -0.00010 0.00000 0.01223 0.01231 2.96513 D10 0.03449 -0.00015 0.00000 0.00813 0.00811 0.04260 D11 2.49779 0.00003 0.00000 -0.05585 -0.05545 2.44234 D12 -1.79088 0.00023 0.00000 -0.05188 -0.05198 -1.84286 D13 0.32534 0.00027 0.00000 -0.04803 -0.04821 0.27714 D14 -1.02369 0.00009 0.00000 -0.04009 -0.03948 -1.06317 D15 0.97083 0.00030 0.00000 -0.03612 -0.03602 0.93481 D16 3.08705 0.00034 0.00000 -0.03227 -0.03224 3.05481 D17 0.75606 0.00009 0.00000 -0.04621 -0.04540 0.71066 D18 2.75058 0.00030 0.00000 -0.04224 -0.04193 2.70864 D19 -1.41639 0.00034 0.00000 -0.03839 -0.03816 -1.45454 D20 -1.17005 0.00029 0.00000 -0.03245 -0.03234 -1.20239 D21 1.08581 0.00031 0.00000 -0.02887 -0.02887 1.05695 D22 3.12253 0.00033 0.00000 -0.03049 -0.03038 3.09215 D23 0.96571 0.00012 0.00000 -0.03129 -0.03097 0.93474 D24 -3.06161 0.00014 0.00000 -0.02771 -0.02750 -3.08911 D25 -1.02489 0.00016 0.00000 -0.02933 -0.02901 -1.05391 D26 2.99621 0.00016 0.00000 -0.03232 -0.03220 2.96401 D27 -1.03112 0.00018 0.00000 -0.02873 -0.02872 -1.05984 D28 1.00560 0.00020 0.00000 -0.03036 -0.03024 0.97536 D29 0.62015 -0.00027 0.00000 -0.00877 -0.00923 0.61092 D30 -2.74700 -0.00019 0.00000 -0.00498 -0.00532 -2.75232 D31 -3.01633 -0.00024 0.00000 -0.00464 -0.00492 -3.02125 D32 -0.10029 -0.00016 0.00000 -0.00084 -0.00101 -0.10130 D33 -1.15914 -0.00010 0.00000 0.00432 0.00458 -1.15456 D34 1.75690 -0.00002 0.00000 0.00812 0.00849 1.76539 D35 -0.80292 0.00015 0.00000 -0.03321 -0.03322 -0.83615 D36 -2.99074 -0.00005 0.00000 -0.03235 -0.03244 -3.02318 D37 1.27837 -0.00003 0.00000 -0.03692 -0.03706 1.24131 D38 2.82041 0.00021 0.00000 -0.03733 -0.03752 2.78289 D39 0.63259 0.00001 0.00000 -0.03647 -0.03673 0.59586 D40 -1.38149 0.00003 0.00000 -0.04103 -0.04135 -1.42284 D41 1.00650 0.00035 0.00000 -0.03086 -0.03109 0.97541 D42 -1.18132 0.00015 0.00000 -0.03000 -0.03030 -1.21162 D43 3.08779 0.00017 0.00000 -0.03457 -0.03493 3.05286 D44 -1.42385 0.00022 0.00000 -0.03726 -0.03747 -1.46132 D45 0.81324 0.00024 0.00000 -0.04039 -0.04066 0.77258 D46 2.84669 -0.00003 0.00000 -0.04008 -0.04061 2.80608 D47 2.77124 0.00051 0.00000 -0.03067 -0.03073 2.74050 D48 -1.27485 0.00053 0.00000 -0.03380 -0.03393 -1.30878 D49 0.75860 0.00026 0.00000 -0.03350 -0.03388 0.72472 D50 0.70505 0.00028 0.00000 -0.03039 -0.03038 0.67467 D51 2.94214 0.00030 0.00000 -0.03352 -0.03357 2.90857 D52 -1.30759 0.00004 0.00000 -0.03321 -0.03352 -1.34112 D53 -1.53172 0.00012 0.00000 -0.00610 -0.00666 -1.53838 D54 2.72035 -0.00021 0.00000 -0.01962 -0.02035 2.70000 D55 0.64454 -0.00015 0.00000 -0.01688 -0.01807 0.62647 D56 0.31932 -0.00017 0.00000 0.05437 0.05450 0.37382 D57 2.51976 -0.00028 0.00000 0.02986 0.02927 2.54902 D58 -1.72848 -0.00025 0.00000 0.04942 0.04931 -1.67916 D59 -1.82249 -0.00050 0.00000 0.05748 0.05693 -1.76555 D60 0.37795 -0.00061 0.00000 0.03296 0.03170 0.40965 D61 2.41290 -0.00058 0.00000 0.05252 0.05174 2.46465 D62 2.42729 -0.00020 0.00000 0.06379 0.06371 2.49100 D63 -1.65546 -0.00031 0.00000 0.03928 0.03848 -1.61698 D64 0.37949 -0.00028 0.00000 0.05884 0.05852 0.43801 D65 -0.73543 0.00024 0.00000 0.00268 0.00106 -0.73438 D66 0.78293 -0.00020 0.00000 -0.02531 -0.02520 0.75773 D67 1.57763 0.00145 0.00000 0.05896 0.05744 1.63507 D68 -0.61734 0.00054 0.00000 0.06415 0.06292 -0.55441 D69 -2.68897 0.00108 0.00000 0.05881 0.05722 -2.63175 D70 0.58310 -0.00061 0.00000 -0.06748 -0.06837 0.51472 D71 -0.95222 -0.00086 0.00000 -0.08032 -0.07990 -1.03212 D72 0.19712 -0.00031 0.00000 0.04192 0.04204 0.23916 D73 -1.58182 -0.00040 0.00000 0.04005 0.03985 -1.54196 D74 2.09588 -0.00059 0.00000 0.02772 0.02707 2.12295 D75 1.92779 -0.00004 0.00000 0.03333 0.03367 1.96146 D76 0.14885 -0.00013 0.00000 0.03146 0.03149 0.18034 D77 -2.45663 -0.00032 0.00000 0.01912 0.01871 -2.43793 D78 -1.83912 0.00032 0.00000 0.03361 0.03429 -1.80483 D79 2.66513 0.00024 0.00000 0.03174 0.03211 2.69723 D80 0.05964 0.00005 0.00000 0.01941 0.01932 0.07897 D81 -2.31804 0.00032 0.00000 -0.01445 -0.01371 -2.33174 D82 2.31365 0.00035 0.00000 -0.01040 -0.01007 2.30358 D83 -0.28817 0.00014 0.00000 -0.00900 -0.00881 -0.29697 D84 2.12489 -0.00016 0.00000 -0.03274 -0.03350 2.09140 D85 0.19118 0.00009 0.00000 -0.01938 -0.01947 0.17172 D86 -2.48357 -0.00007 0.00000 -0.03159 -0.03194 -2.51551 D87 2.92017 -0.00001 0.00000 0.04384 0.04501 2.96517 D88 -2.63824 -0.00050 0.00000 0.02827 0.02712 -2.61112 D89 0.81374 -0.00030 0.00000 0.04904 0.05034 0.86407 D90 1.53851 -0.00080 0.00000 0.03348 0.03245 1.57096 D91 -1.23450 0.00044 0.00000 0.05054 0.05202 -1.18248 D92 -0.50972 -0.00005 0.00000 0.03498 0.03413 -0.47559 D93 1.71148 0.00037 0.00000 0.01717 0.01751 1.72898 D94 -2.44907 0.00051 0.00000 0.00807 0.00868 -2.44039 D95 -0.37050 0.00020 0.00000 0.01507 0.01498 -0.35552 D96 -1.66771 -0.00010 0.00000 -0.00259 -0.00296 -1.67067 D97 2.47732 -0.00003 0.00000 -0.00141 -0.00253 2.47479 D98 0.40758 -0.00036 0.00000 -0.00484 -0.00483 0.40275 Item Value Threshold Converged? Maximum Force 0.002562 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.195090 0.001800 NO RMS Displacement 0.034454 0.001200 NO Predicted change in Energy= 3.351273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190790 1.149312 0.007999 2 6 0 0.715161 1.749263 0.871254 3 6 0 0.619421 -0.973407 0.763628 4 6 0 -0.201929 -0.257133 -0.092357 5 1 0 -0.691765 1.748003 -0.750551 6 1 0 -0.675816 -0.736340 -0.946680 7 6 0 1.163882 1.080223 2.153776 8 1 0 2.241434 1.254938 2.293812 9 1 0 0.680255 1.572008 3.008566 10 6 0 0.821811 -0.430427 2.161875 11 1 0 1.575335 -1.012286 2.692360 12 1 0 -0.127844 -0.578308 2.696230 13 1 0 0.718308 -2.049920 0.635643 14 1 0 0.848535 2.829652 0.833092 15 6 0 2.688535 -0.297464 -0.025939 16 1 0 2.571228 -1.070388 -0.768698 17 6 0 2.640147 1.074311 -0.224760 18 1 0 2.329950 1.603389 -1.110325 19 6 0 4.431862 0.633334 1.042797 20 1 0 5.339361 0.538981 0.419021 21 1 0 4.700651 0.846334 2.082279 22 8 0 3.621772 1.692107 0.540525 23 8 0 3.654363 -0.553127 0.965714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387767 0.000000 3 C 2.394442 2.726478 0.000000 4 C 1.410064 2.407327 1.385776 0.000000 5 H 1.088488 2.147020 3.379055 2.166501 0.000000 6 H 2.168489 3.379042 2.158470 1.088153 2.492123 7 C 2.538556 1.514539 2.538966 2.949419 3.510623 8 H 3.339433 2.144187 3.152445 3.734994 4.256162 9 H 3.152902 2.144933 3.394493 3.706713 4.005543 10 C 2.856591 2.535374 1.513567 2.481861 3.939377 11 H 3.872660 3.417964 2.152973 3.388742 4.961106 12 H 3.196125 3.075513 2.109374 2.807999 4.196431 13 H 3.384594 3.806483 1.088595 2.142640 4.281829 14 H 2.141149 1.089259 3.810588 3.389420 2.459759 15 C 3.222549 2.981317 2.315502 2.891508 4.016892 16 H 3.627543 3.752980 2.483340 2.968033 4.311702 17 C 2.841480 2.315680 3.041939 3.141285 3.439760 18 H 2.794810 2.560367 3.616280 3.302758 3.046491 19 C 4.765077 3.884404 4.146597 4.853198 5.541673 20 H 5.578890 4.801305 4.968290 5.621494 6.261319 21 H 5.321712 4.262158 4.659049 5.475579 6.157603 22 O 3.887652 2.925924 4.021051 4.338290 4.502954 23 O 4.312855 3.734813 3.070562 4.009752 5.208607 6 7 8 9 10 6 H 0.000000 7 C 4.036981 0.000000 8 H 4.793363 1.100570 0.000000 9 H 4.776124 1.098368 1.746049 0.000000 10 C 3.464041 1.548916 2.207530 2.178685 0.000000 11 H 4.287941 2.199536 2.396420 2.753131 1.089850 12 H 3.687281 2.171068 3.022616 2.318283 1.099659 13 H 2.484516 3.507286 3.998940 4.330193 2.227746 14 H 4.267029 2.214533 2.559999 2.518467 3.520581 15 C 3.515571 2.995621 2.826853 4.091006 2.879039 16 H 3.269030 3.891864 3.859388 4.982545 3.472502 17 C 3.846458 2.799433 2.556326 3.813564 3.356577 18 H 3.812577 3.505392 3.423069 4.437087 4.137412 19 C 5.649992 3.480471 2.597962 4.338192 3.926371 20 H 6.298726 4.553784 3.691150 5.429564 4.938173 21 H 6.370702 3.545215 2.501889 4.189056 4.084342 22 O 5.155424 3.003032 2.273866 3.841636 3.869587 23 O 4.737222 3.206527 2.651285 4.187453 3.077208 11 12 13 14 15 11 H 0.000000 12 H 1.757604 0.000000 13 H 2.457898 2.669763 0.000000 14 H 4.329619 4.004846 4.885301 0.000000 15 C 3.023133 3.926967 2.718564 3.728590 0.000000 16 H 3.601958 4.419600 2.522889 4.554526 1.078362 17 C 3.741297 4.350300 3.767570 2.722158 1.386953 18 H 4.676709 5.028958 4.358034 2.734078 2.217592 19 C 3.686308 4.999284 4.599578 4.208090 2.246725 20 H 4.662874 6.026969 5.301270 5.058275 2.815050 21 H 3.687040 5.071578 5.132260 4.509192 3.130729 22 O 4.016471 4.884820 4.737290 3.011718 2.269406 23 O 2.741257 4.159377 3.312062 4.396982 1.407681 16 17 18 19 20 16 H 0.000000 17 C 2.213674 0.000000 18 H 2.706290 1.077205 0.000000 19 C 3.105825 2.238617 3.161484 0.000000 20 H 3.415159 2.826091 3.539551 1.105239 0.000000 21 H 4.041823 3.101624 4.047971 1.094594 1.807994 22 O 3.232505 1.389575 2.098090 1.424614 2.072337 23 O 2.109248 2.257082 3.273312 1.420611 2.081055 21 22 23 21 H 0.000000 22 O 2.063084 0.000000 23 O 2.073626 2.285372 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 2.004195 -1.060221 -0.456391 2 6 0 1.034727 -1.318491 0.502425 3 6 0 1.381563 1.249226 -0.346232 4 6 0 2.145848 0.256986 -0.939278 5 1 0 2.458892 -1.885898 -1.000738 6 1 0 2.673907 0.438584 -1.873222 7 6 0 0.631018 -0.284483 1.532801 8 1 0 -0.459916 -0.322036 1.673175 9 1 0 1.055170 -0.558667 2.508164 10 6 0 1.110187 1.134665 1.138394 11 1 0 0.405752 1.902222 1.458396 12 1 0 2.061664 1.344465 1.648223 13 1 0 1.383770 2.252285 -0.769204 14 1 0 0.803286 -2.351798 0.757761 15 6 0 -0.729359 0.557558 -0.999803 16 1 0 -0.530967 1.081254 -1.921349 17 6 0 -0.804278 -0.814510 -0.811515 18 1 0 -0.531324 -1.592739 -1.504500 19 6 0 -2.565895 0.110241 0.214616 20 1 0 -3.451879 0.103897 -0.446101 21 1 0 -2.867952 0.217511 1.261225 22 8 0 -1.849327 -1.110669 0.055133 23 8 0 -1.681727 1.158807 -0.155375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9649625 1.0026528 0.9326463 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 651.0722972383 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= 0.999788 0.019028 0.005676 0.005389 Ang= 2.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485036683 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268456 -0.000083908 0.000486872 2 6 -0.002414508 0.000913838 0.001185427 3 6 -0.002858943 -0.000236560 -0.000682088 4 6 0.000590899 0.000619164 -0.000307258 5 1 0.000032149 0.000034525 0.000032315 6 1 -0.000034174 0.000058261 0.000019304 7 6 0.002057536 -0.000198315 0.000764914 8 1 -0.004384843 0.000336513 0.000748514 9 1 -0.001327858 -0.000250650 -0.000634076 10 6 -0.000681614 0.001351586 -0.000141553 11 1 0.003223692 0.000449660 0.001729099 12 1 0.000487730 -0.000589376 0.000855079 13 1 -0.000254447 -0.000059136 0.000221391 14 1 0.000194107 -0.000052221 -0.000433285 15 6 0.002625904 0.000140893 -0.000723695 16 1 -0.000230482 0.000006937 0.000092864 17 6 0.001859879 -0.001114659 -0.002220101 18 1 0.000324868 0.000133922 -0.000148297 19 6 0.000127728 -0.001260417 0.000209567 20 1 -0.000247836 -0.000227075 0.000074954 21 1 -0.000984121 -0.001654476 -0.000617266 22 8 0.000131972 0.000889754 0.000570263 23 8 0.001493906 0.000791743 -0.001082945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004384843 RMS 0.001146871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002830530 RMS 0.000551559 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 --- -0.00018 0.00151 0.00266 0.00781 0.01269 Eigenvalues --- 0.01386 0.01403 0.01464 0.01537 0.01634 Eigenvalues --- 0.01875 0.01915 0.02120 0.02156 0.02432 Eigenvalues --- 0.03034 0.03132 0.03344 0.03616 0.04132 Eigenvalues --- 0.04377 0.04544 0.04779 0.05137 0.05216 Eigenvalues --- 0.05574 0.05812 0.06144 0.06496 0.07100 Eigenvalues --- 0.08827 0.09192 0.10924 0.11820 0.11982 Eigenvalues --- 0.12295 0.15106 0.15964 0.17581 0.18371 Eigenvalues --- 0.22883 0.23852 0.26368 0.26735 0.28807 Eigenvalues --- 0.29318 0.29619 0.32099 0.32434 0.32863 Eigenvalues --- 0.34256 0.35297 0.35302 0.35462 0.35483 Eigenvalues --- 0.36223 0.38190 0.38346 0.41151 0.41170 Eigenvalues --- 0.436051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A25 D60 1 0.38658 -0.38408 -0.17248 0.16184 0.15868 D66 D57 D63 D61 D65 1 -0.14767 0.14294 0.14279 0.14200 -0.14127 RFO step: Lambda0=2.019621956D-03 Lambda=-8.74062320D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.03536973 RMS(Int)= 0.00354815 Iteration 2 RMS(Cart)= 0.00256160 RMS(Int)= 0.00071079 Iteration 3 RMS(Cart)= 0.00000952 RMS(Int)= 0.00071074 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071074 Iteration 1 RMS(Cart)= 0.00003022 RMS(Int)= 0.00001646 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00001821 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00001952 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00002004 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00002023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62250 -0.00066 0.00000 -0.00030 -0.00039 2.62211 R2 2.66464 -0.00028 0.00000 -0.00181 -0.00167 2.66297 R3 2.05694 -0.00002 0.00000 0.00006 0.00006 2.05700 R4 2.86206 0.00042 0.00000 0.00222 0.00139 2.86345 R5 2.05840 -0.00001 0.00000 -0.00036 -0.00036 2.05804 R6 4.37600 0.00283 0.00000 0.00000 0.00000 4.37600 R7 2.61874 0.00009 0.00000 0.00366 0.00392 2.62265 R8 2.86023 0.00194 0.00000 0.01033 0.01089 2.87111 R9 2.05715 0.00001 0.00000 -0.00032 -0.00032 2.05682 R10 4.37566 0.00250 0.00000 0.00000 0.00000 4.37566 R11 2.05631 -0.00003 0.00000 -0.00006 -0.00006 2.05625 R12 2.07978 -0.00199 0.00000 -0.00384 -0.00315 2.07662 R13 2.07562 -0.00002 0.00000 -0.00007 -0.00007 2.07554 R14 2.92703 -0.00051 0.00000 0.00085 0.00174 2.92876 R15 4.72789 0.00245 0.00000 -0.22269 -0.22211 4.50577 R16 2.05952 0.00211 0.00000 0.00982 0.00970 2.06922 R17 2.07805 0.00007 0.00000 0.00055 0.00055 2.07860 R18 6.96750 -0.00191 0.00000 0.12043 0.11955 7.08705 R19 2.03781 -0.00004 0.00000 0.00009 0.00009 2.03790 R20 2.62096 -0.00002 0.00000 0.00185 0.00158 2.62254 R21 2.66013 -0.00043 0.00000 -0.00772 -0.00834 2.65179 R22 2.03562 0.00009 0.00000 -0.00021 -0.00021 2.03541 R23 2.62592 0.00024 0.00000 0.00066 0.00135 2.62727 R24 2.08860 -0.00023 0.00000 -0.00193 -0.00193 2.08667 R25 2.06848 -0.00029 0.00000 -0.00623 -0.00612 2.06236 R26 2.69213 0.00035 0.00000 0.00738 0.00829 2.70042 R27 2.68457 -0.00146 0.00000 -0.00872 -0.00934 2.67523 A1 2.07217 0.00017 0.00000 -0.00329 -0.00369 2.06849 A2 2.08998 -0.00011 0.00000 0.00075 0.00094 2.09091 A3 2.08906 -0.00003 0.00000 0.00103 0.00120 2.09027 A4 2.12844 -0.00006 0.00000 -0.00384 -0.00339 2.12506 A5 2.07937 -0.00002 0.00000 0.00341 0.00344 2.08281 A6 1.69335 -0.00021 0.00000 -0.01996 -0.01962 1.67373 A7 2.01699 0.00007 0.00000 -0.00062 -0.00105 2.01594 A8 1.59655 0.00036 0.00000 0.02439 0.02347 1.62002 A9 1.74236 -0.00012 0.00000 -0.00083 -0.00042 1.74195 A10 2.05382 0.00000 0.00000 -0.00558 -0.00525 2.04857 A11 2.08559 0.00017 0.00000 -0.00169 -0.00182 2.08378 A12 1.73972 -0.00022 0.00000 -0.00595 -0.00582 1.73389 A13 2.03893 -0.00016 0.00000 0.00357 0.00347 2.04241 A14 1.66172 0.00039 0.00000 0.01574 0.01526 1.67698 A15 1.73901 -0.00021 0.00000 -0.00156 -0.00153 1.73747 A16 2.05658 0.00011 0.00000 0.00175 0.00174 2.05833 A17 2.09275 -0.00008 0.00000 -0.00101 -0.00104 2.09170 A18 2.11233 -0.00001 0.00000 -0.00066 -0.00065 2.11168 A19 1.90466 -0.00036 0.00000 -0.01488 -0.01833 1.88633 A20 1.90792 -0.00031 0.00000 -0.00239 -0.00210 1.90582 A21 1.94962 0.00057 0.00000 0.00620 0.00651 1.95613 A22 1.83486 0.00049 0.00000 0.00761 0.00823 1.84309 A23 1.95022 -0.00010 0.00000 0.01129 0.01394 1.96416 A24 1.91279 -0.00031 0.00000 -0.00806 -0.00849 1.90431 A25 2.75368 -0.00058 0.00000 0.05475 0.05324 2.80692 A26 1.95474 -0.00064 0.00000 -0.01504 -0.01605 1.93869 A27 1.92900 0.00054 0.00000 0.02904 0.02961 1.95861 A28 1.86000 0.00035 0.00000 -0.00278 -0.00260 1.85740 A29 1.95040 0.00015 0.00000 0.00441 0.00489 1.95529 A30 1.90119 -0.00004 0.00000 -0.00287 -0.00262 1.89858 A31 1.86373 -0.00035 0.00000 -0.01368 -0.01431 1.84942 A32 1.80945 -0.00028 0.00000 -0.08668 -0.08586 1.72359 A33 1.49916 0.00037 0.00000 -0.00540 -0.00480 1.49436 A34 1.88224 -0.00029 0.00000 -0.00210 -0.00267 1.87957 A35 1.89639 -0.00018 0.00000 0.02766 0.02743 1.92382 A36 2.22230 -0.00007 0.00000 -0.00107 -0.00117 2.22113 A37 2.01494 -0.00003 0.00000 -0.00973 -0.00989 2.00505 A38 1.88027 0.00013 0.00000 -0.00019 -0.00003 1.88024 A39 1.82289 -0.00003 0.00000 -0.00963 -0.01027 1.81263 A40 1.57736 0.00014 0.00000 0.00816 0.00825 1.58561 A41 1.76908 -0.00031 0.00000 -0.00139 -0.00072 1.76836 A42 2.23151 0.00005 0.00000 -0.00477 -0.00480 2.22671 A43 1.91361 -0.00009 0.00000 0.00561 0.00507 1.91868 A44 2.02396 0.00012 0.00000 0.00032 0.00089 2.02485 A45 1.92938 0.00044 0.00000 0.00989 0.01013 1.93951 A46 1.90855 0.00000 0.00000 0.00597 0.00596 1.91451 A47 1.92566 -0.00032 0.00000 -0.00216 -0.00181 1.92385 A48 1.90692 -0.00071 0.00000 -0.02025 -0.01885 1.88807 A49 1.92670 0.00002 0.00000 -0.00382 -0.00512 1.92159 A50 1.86540 0.00056 0.00000 0.01015 0.00944 1.87483 A51 0.69998 0.00030 0.00000 -0.01387 -0.01472 0.68526 A52 1.44113 0.00100 0.00000 0.07203 0.07085 1.51198 A53 1.42113 0.00133 0.00000 0.04891 0.04858 1.46972 A54 1.83946 -0.00058 0.00000 0.00316 0.00131 1.84077 A55 1.83594 0.00009 0.00000 0.01394 0.01322 1.84916 D1 -0.55509 -0.00006 0.00000 -0.00781 -0.00755 -0.56264 D2 2.96295 -0.00006 0.00000 -0.00445 -0.00427 2.95867 D3 1.12331 0.00022 0.00000 0.00779 0.00727 1.13058 D4 2.85617 -0.00013 0.00000 -0.00172 -0.00143 2.85474 D5 0.09102 -0.00012 0.00000 0.00164 0.00184 0.09287 D6 -1.74861 0.00015 0.00000 0.01388 0.01339 -1.73522 D7 0.09306 -0.00006 0.00000 0.01116 0.01105 0.10411 D8 -2.82946 -0.00015 0.00000 0.01082 0.01091 -2.81855 D9 2.96513 0.00000 0.00000 0.00502 0.00489 2.97002 D10 0.04260 -0.00010 0.00000 0.00468 0.00475 0.04735 D11 2.44234 0.00010 0.00000 -0.00583 -0.00510 2.43724 D12 -1.84286 0.00032 0.00000 -0.00616 -0.00631 -1.84917 D13 0.27714 0.00009 0.00000 -0.01388 -0.01418 0.26295 D14 -1.06317 0.00007 0.00000 -0.00823 -0.00732 -1.07049 D15 0.93481 0.00029 0.00000 -0.00855 -0.00853 0.92628 D16 3.05481 0.00007 0.00000 -0.01628 -0.01641 3.03841 D17 0.71066 0.00013 0.00000 0.00281 0.00371 0.71437 D18 2.70864 0.00035 0.00000 0.00249 0.00250 2.71114 D19 -1.45454 0.00012 0.00000 -0.00524 -0.00537 -1.45992 D20 -1.20239 -0.00006 0.00000 -0.05623 -0.05578 -1.25817 D21 1.05695 0.00004 0.00000 -0.06063 -0.06034 0.99661 D22 3.09215 0.00016 0.00000 -0.05859 -0.05761 3.03454 D23 0.93474 -0.00008 0.00000 -0.05834 -0.05779 0.87695 D24 -3.08911 0.00002 0.00000 -0.06273 -0.06234 3.13173 D25 -1.05391 0.00014 0.00000 -0.06069 -0.05961 -1.11352 D26 2.96401 0.00005 0.00000 -0.05405 -0.05395 2.91006 D27 -1.05984 0.00015 0.00000 -0.05844 -0.05850 -1.11835 D28 0.97536 0.00028 0.00000 -0.05640 -0.05578 0.91958 D29 0.61092 -0.00004 0.00000 0.00939 0.00941 0.62033 D30 -2.75232 0.00005 0.00000 0.00969 0.00951 -2.74281 D31 -3.02125 -0.00005 0.00000 0.00231 0.00264 -3.01861 D32 -0.10130 0.00004 0.00000 0.00261 0.00273 -0.09857 D33 -1.15456 -0.00037 0.00000 -0.00399 -0.00356 -1.15811 D34 1.76539 -0.00028 0.00000 -0.00368 -0.00346 1.76193 D35 -0.83615 0.00046 0.00000 -0.02666 -0.02624 -0.86238 D36 -3.02318 0.00033 0.00000 -0.04332 -0.04315 -3.06632 D37 1.24131 0.00028 0.00000 -0.04038 -0.03987 1.20144 D38 2.78289 0.00037 0.00000 -0.01838 -0.01820 2.76469 D39 0.59586 0.00025 0.00000 -0.03504 -0.03512 0.56074 D40 -1.42284 0.00019 0.00000 -0.03210 -0.03183 -1.45468 D41 0.97541 0.00043 0.00000 -0.02590 -0.02559 0.94982 D42 -1.21162 0.00031 0.00000 -0.04256 -0.04250 -1.25412 D43 3.05286 0.00025 0.00000 -0.03962 -0.03921 3.01365 D44 -1.46132 0.00000 0.00000 -0.04427 -0.04416 -1.50548 D45 0.77258 0.00001 0.00000 -0.04765 -0.04749 0.72509 D46 2.80608 -0.00009 0.00000 -0.03439 -0.03425 2.77183 D47 2.74050 -0.00006 0.00000 -0.04120 -0.04129 2.69921 D48 -1.30878 -0.00005 0.00000 -0.04458 -0.04462 -1.35340 D49 0.72472 -0.00015 0.00000 -0.03132 -0.03138 0.69334 D50 0.67467 0.00005 0.00000 -0.04839 -0.04833 0.62634 D51 2.90857 0.00006 0.00000 -0.05177 -0.05166 2.85691 D52 -1.34112 -0.00003 0.00000 -0.03851 -0.03842 -1.37953 D53 -1.53838 -0.00018 0.00000 0.07116 0.07101 -1.46737 D54 2.70000 0.00009 0.00000 0.07709 0.07798 2.77798 D55 0.62647 0.00022 0.00000 0.07620 0.07565 0.70211 D56 0.37382 -0.00038 0.00000 0.02828 0.02816 0.40199 D57 2.54902 -0.00004 0.00000 0.05855 0.05874 2.60776 D58 -1.67916 -0.00041 0.00000 0.04253 0.04239 -1.63677 D59 -1.76555 -0.00025 0.00000 0.03489 0.03708 -1.72847 D60 0.40965 0.00008 0.00000 0.06516 0.06766 0.47730 D61 2.46465 -0.00028 0.00000 0.04914 0.05131 2.51595 D62 2.49100 -0.00060 0.00000 0.02385 0.02398 2.51498 D63 -1.61698 -0.00027 0.00000 0.05412 0.05456 -1.56243 D64 0.43801 -0.00063 0.00000 0.03810 0.03821 0.47622 D65 -0.73438 -0.00052 0.00000 -0.09270 -0.09389 -0.82826 D66 0.75773 0.00035 0.00000 -0.10129 -0.10300 0.65473 D67 1.63507 -0.00093 0.00000 -0.00434 -0.00253 1.63254 D68 -0.55441 -0.00061 0.00000 -0.00991 -0.00796 -0.56238 D69 -2.63175 -0.00043 0.00000 -0.00039 0.00136 -2.63039 D70 0.51472 0.00019 0.00000 0.01464 0.01315 0.52788 D71 -1.03212 0.00025 0.00000 -0.04131 -0.04153 -1.07366 D72 0.23916 -0.00019 0.00000 0.05381 0.05321 0.29236 D73 -1.54196 -0.00037 0.00000 0.05313 0.05290 -1.48906 D74 2.12295 -0.00058 0.00000 0.04999 0.04961 2.17257 D75 1.96146 0.00004 0.00000 0.04442 0.04413 2.00559 D76 0.18034 -0.00015 0.00000 0.04374 0.04382 0.22416 D77 -2.43793 -0.00036 0.00000 0.04060 0.04053 -2.39740 D78 -1.80483 0.00011 0.00000 0.02254 0.02235 -1.78248 D79 2.69723 -0.00008 0.00000 0.02186 0.02205 2.71928 D80 0.07897 -0.00029 0.00000 0.01872 0.01875 0.09772 D81 -2.33174 0.00067 0.00000 0.01792 0.01851 -2.31323 D82 2.30358 0.00033 0.00000 0.01396 0.01431 2.31789 D83 -0.29697 0.00030 0.00000 0.02991 0.03007 -0.26690 D84 2.09140 -0.00023 0.00000 -0.07086 -0.07138 2.02001 D85 0.17172 -0.00003 0.00000 -0.06142 -0.06133 0.11039 D86 -2.51551 -0.00020 0.00000 -0.06218 -0.06210 -2.57761 D87 2.96517 -0.00007 0.00000 0.05560 0.05557 3.02075 D88 -2.61112 0.00011 0.00000 0.03466 0.03497 -2.57615 D89 0.86407 0.00010 0.00000 0.05498 0.05404 0.91812 D90 1.57096 0.00029 0.00000 0.03404 0.03344 1.60440 D91 -1.18248 -0.00017 0.00000 0.05698 0.05665 -1.12583 D92 -0.47559 0.00002 0.00000 0.03603 0.03605 -0.43954 D93 1.72898 0.00005 0.00000 0.08655 0.08659 1.81558 D94 -2.44039 0.00014 0.00000 0.08982 0.09095 -2.34944 D95 -0.35552 0.00010 0.00000 0.08003 0.07993 -0.27559 D96 -1.67067 -0.00034 0.00000 -0.07880 -0.07882 -1.74949 D97 2.47479 -0.00069 0.00000 -0.08725 -0.08693 2.38787 D98 0.40275 -0.00019 0.00000 -0.06684 -0.06704 0.33571 Item Value Threshold Converged? Maximum Force 0.002251 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.180709 0.001800 NO RMS Displacement 0.036782 0.001200 NO Predicted change in Energy= 6.719023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171414 1.163399 0.023263 2 6 0 0.743747 1.742134 0.890945 3 6 0 0.617076 -0.976500 0.760377 4 6 0 -0.192910 -0.240790 -0.093306 5 1 0 -0.665818 1.775682 -0.728767 6 1 0 -0.664832 -0.705338 -0.956726 7 6 0 1.180956 1.050636 2.166378 8 1 0 2.260979 1.212250 2.288917 9 1 0 0.708836 1.545696 3.025648 10 6 0 0.800427 -0.451736 2.174365 11 1 0 1.512141 -1.052633 2.750015 12 1 0 -0.170621 -0.568416 2.677695 13 1 0 0.707821 -2.051514 0.616238 14 1 0 0.893027 2.820666 0.867397 15 6 0 2.691788 -0.307714 -0.020546 16 1 0 2.585619 -1.103812 -0.740216 17 6 0 2.631269 1.057446 -0.262677 18 1 0 2.284858 1.551647 -1.154808 19 6 0 4.425958 0.671578 1.027638 20 1 0 5.368923 0.561288 0.463764 21 1 0 4.618890 0.934637 2.069096 22 8 0 3.634957 1.709258 0.444898 23 8 0 3.672193 -0.524810 0.959676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387561 0.000000 3 C 2.396710 2.724713 0.000000 4 C 1.409183 2.403759 1.387848 0.000000 5 H 1.088519 2.147432 3.381992 2.166474 0.000000 6 H 2.167030 3.374626 2.159921 1.088122 2.491471 7 C 2.536644 1.515273 2.530628 2.943036 3.509720 8 H 3.324472 2.130046 3.135200 3.715896 4.241463 9 H 3.152032 2.144006 3.391364 3.705745 4.004772 10 C 2.860136 2.542331 1.519328 2.484663 3.942010 11 H 3.896195 3.443442 2.183025 3.413321 4.984455 12 H 3.169415 3.060585 2.112607 2.790390 4.164612 13 H 3.385312 3.803750 1.088423 2.143243 4.282914 14 H 2.142926 1.089069 3.808684 3.387436 2.463682 15 C 3.219320 2.971120 2.315501 2.886391 4.014428 16 H 3.650257 3.761992 2.478537 2.980524 4.343208 17 C 2.819224 2.315682 3.039827 3.112891 3.406448 18 H 2.751702 2.568349 3.583428 3.237121 2.989681 19 C 4.731436 3.837115 4.158746 4.839718 5.498198 20 H 5.590341 4.792612 5.003281 5.646914 6.270166 21 H 5.213903 4.129991 4.623819 5.404723 6.038504 22 O 3.868359 2.925600 4.052213 4.329540 4.458539 23 O 4.301190 3.703992 3.094751 4.016025 5.192441 6 7 8 9 10 6 H 0.000000 7 C 4.030404 0.000000 8 H 4.771972 1.098901 0.000000 9 H 4.776340 1.098329 1.750173 0.000000 10 C 3.466270 1.549835 2.217022 2.173202 0.000000 11 H 4.312743 2.207726 2.429623 2.733603 1.094982 12 H 3.670423 2.170146 3.038848 2.316028 1.099949 13 H 2.484065 3.500017 3.982752 4.329570 2.235089 14 H 4.264629 2.214331 2.545391 2.513468 3.524962 15 C 3.507340 2.985023 2.798126 4.080015 2.900970 16 H 3.281934 3.881109 3.826902 4.972317 3.479496 17 C 3.801762 2.829092 2.582966 3.840211 3.401293 18 H 3.719393 3.535518 3.460492 4.467672 4.159384 19 C 5.634691 3.459834 2.563257 4.309654 3.965009 20 H 6.326794 4.547243 3.662547 5.408208 4.982322 21 H 6.305778 3.441265 2.384352 4.071474 4.063714 22 O 5.126696 3.069104 2.352709 3.905023 3.961757 23 O 4.744994 3.185031 2.603034 4.163739 3.118951 11 12 13 14 15 11 H 0.000000 12 H 1.752536 0.000000 13 H 2.489518 2.687163 0.000000 14 H 4.350862 3.986778 4.882163 0.000000 15 C 3.102013 3.942315 2.717067 3.716281 0.000000 16 H 3.651943 4.423304 2.502845 4.566269 1.078409 17 C 3.844633 4.374906 3.760024 2.721672 1.387787 18 H 4.756786 5.021167 4.313516 2.763497 2.215709 19 C 3.798660 5.038731 4.626989 4.138340 2.250567 20 H 4.765129 6.071595 5.345639 5.030045 2.856007 21 H 3.750304 5.056577 5.130726 4.345485 3.102219 22 O 4.177075 4.965441 4.768741 2.988631 2.274727 23 O 2.854775 4.209597 3.352055 4.350229 1.403268 16 17 18 19 20 16 H 0.000000 17 C 2.213857 0.000000 18 H 2.704405 1.077095 0.000000 19 C 3.108724 2.243817 3.181494 0.000000 20 H 3.459610 2.875524 3.621056 1.104219 0.000000 21 H 4.022648 3.066412 4.027650 1.091356 1.810809 22 O 3.227842 1.390291 2.099207 1.429002 2.079622 23 O 2.098932 2.254153 3.272219 1.415671 2.074712 21 22 23 21 H 0.000000 22 O 2.050898 0.000000 23 O 2.063258 2.292911 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 1.962074 -1.133012 -0.370943 2 6 0 0.993849 -1.274748 0.612814 3 6 0 1.408217 1.197290 -0.455544 4 6 0 2.132232 0.130983 -0.970242 5 1 0 2.385792 -2.016912 -0.844289 6 1 0 2.647612 0.212607 -1.925088 7 6 0 0.637378 -0.139056 1.550463 8 1 0 -0.453237 -0.137587 1.685150 9 1 0 1.057430 -0.345706 2.544032 10 6 0 1.175435 1.223884 1.045610 11 1 0 0.533768 2.057147 1.350441 12 1 0 2.155261 1.411376 1.508940 13 1 0 1.431687 2.156502 -0.969380 14 1 0 0.730713 -2.271930 0.962755 15 6 0 -0.728727 0.509632 -1.023119 16 1 0 -0.541255 0.987236 -1.971652 17 6 0 -0.814531 -0.852276 -0.770537 18 1 0 -0.525942 -1.660543 -1.421347 19 6 0 -2.553208 0.140988 0.241958 20 1 0 -3.481217 0.140678 -0.356455 21 1 0 -2.769101 0.281326 1.302502 22 8 0 -1.879146 -1.109341 0.085864 23 8 0 -1.676833 1.154803 -0.214410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538210 1.0012592 0.9323915 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 650.5434987288 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= 0.999245 0.037870 -0.003543 0.007876 Ang= 4.45 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.483768731 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556264 -0.000229775 0.000372494 2 6 -0.003906030 0.000113551 0.000677250 3 6 -0.001988749 -0.000655007 0.001598652 4 6 0.000416906 -0.000086895 0.000460378 5 1 0.000071345 -0.000048464 -0.000085711 6 1 -0.000017880 -0.000118738 0.000094933 7 6 0.001721518 0.000869854 0.000217227 8 1 -0.003272189 -0.001018373 0.002794681 9 1 -0.000367669 0.000459693 -0.000524537 10 6 0.000284163 0.001838069 -0.002028449 11 1 0.002420216 0.001647601 -0.002288854 12 1 0.000287445 0.000142185 0.000423715 13 1 -0.000319063 -0.000140606 0.000297001 14 1 0.000282100 -0.000057186 -0.000483691 15 6 0.001522085 0.000396064 -0.002298103 16 1 -0.000849906 0.000197340 -0.000232265 17 6 0.002004226 -0.000517287 -0.000728379 18 1 0.000766410 0.000437320 -0.000106779 19 6 0.000237356 0.001736443 0.000166276 20 1 0.000122808 0.000796800 0.000101085 21 1 0.001992995 -0.001841508 0.001578314 22 8 -0.001644574 -0.002550526 -0.000207729 23 8 0.000792750 -0.001370557 0.000202491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003906030 RMS 0.001258755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002889503 RMS 0.000592644 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 --- 0.00111 0.00150 0.00267 0.00761 0.01267 Eigenvalues --- 0.01386 0.01403 0.01458 0.01540 0.01626 Eigenvalues --- 0.01868 0.01919 0.02129 0.02133 0.02434 Eigenvalues --- 0.03047 0.03155 0.03340 0.03615 0.04146 Eigenvalues --- 0.04372 0.04549 0.04828 0.05134 0.05219 Eigenvalues --- 0.05619 0.05820 0.06204 0.06504 0.07109 Eigenvalues --- 0.08835 0.09181 0.10920 0.11816 0.11992 Eigenvalues --- 0.12305 0.15111 0.16041 0.17468 0.18525 Eigenvalues --- 0.22979 0.23847 0.26441 0.26628 0.28621 Eigenvalues --- 0.29566 0.29780 0.32112 0.32433 0.32864 Eigenvalues --- 0.34296 0.35292 0.35300 0.35459 0.35474 Eigenvalues --- 0.36134 0.38190 0.38343 0.41152 0.41172 Eigenvalues --- 0.435601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D93 D94 D95 D96 1 0.62311 -0.21486 -0.21192 -0.19696 0.19311 D98 D97 D86 A25 D84 1 0.18642 0.17747 0.13794 -0.13700 0.13630 RFO step: Lambda0=2.528227606D-03 Lambda=-2.26833488D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.02417821 RMS(Int)= 0.00218688 Iteration 2 RMS(Cart)= 0.00210982 RMS(Int)= 0.00027846 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00027843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027843 Iteration 1 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62211 0.00012 0.00000 0.00093 0.00101 2.62313 R2 2.66297 -0.00004 0.00000 0.00066 0.00086 2.66383 R3 2.05700 0.00000 0.00000 0.00002 0.00002 2.05702 R4 2.86345 0.00059 0.00000 -0.00176 -0.00193 2.86152 R5 2.05804 -0.00001 0.00000 0.00000 0.00000 2.05804 R6 4.37600 0.00289 0.00000 0.00000 0.00000 4.37600 R7 2.62265 -0.00062 0.00000 -0.00030 -0.00019 2.62247 R8 2.87111 -0.00127 0.00000 -0.00250 -0.00266 2.86845 R9 2.05682 0.00007 0.00000 -0.00009 -0.00009 2.05673 R10 4.37566 0.00157 0.00000 0.00000 0.00000 4.37566 R11 2.05625 -0.00002 0.00000 -0.00003 -0.00003 2.05623 R12 2.07662 -0.00076 0.00000 -0.00227 -0.00261 2.07401 R13 2.07554 -0.00005 0.00000 0.00024 0.00024 2.07578 R14 2.92876 -0.00121 0.00000 -0.00483 -0.00520 2.92356 R15 4.50577 0.00244 0.00000 -0.23036 -0.23059 4.27518 R16 2.06922 -0.00032 0.00000 -0.00310 -0.00339 2.06583 R17 2.07860 -0.00007 0.00000 -0.00007 -0.00007 2.07854 R18 7.08705 -0.00208 0.00000 -0.16718 -0.16716 6.91988 R19 2.03790 0.00009 0.00000 -0.00010 -0.00010 2.03780 R20 2.62254 -0.00061 0.00000 -0.00113 -0.00115 2.62139 R21 2.65179 0.00130 0.00000 0.00209 0.00224 2.65403 R22 2.03541 0.00004 0.00000 -0.00037 -0.00037 2.03504 R23 2.62727 -0.00062 0.00000 -0.00509 -0.00470 2.62257 R24 2.08667 -0.00003 0.00000 -0.00100 -0.00100 2.08567 R25 2.06236 0.00125 0.00000 0.00448 0.00478 2.06714 R26 2.70042 0.00016 0.00000 0.00237 0.00245 2.70287 R27 2.67523 0.00103 0.00000 0.00375 0.00377 2.67901 A1 2.06849 -0.00017 0.00000 0.00074 0.00066 2.06915 A2 2.09091 0.00020 0.00000 -0.00064 -0.00061 2.09030 A3 2.09027 -0.00002 0.00000 -0.00064 -0.00060 2.08967 A4 2.12506 0.00027 0.00000 0.00047 0.00039 2.12545 A5 2.08281 0.00004 0.00000 0.00076 0.00083 2.08364 A6 1.67373 0.00034 0.00000 -0.00072 -0.00051 1.67322 A7 2.01594 -0.00025 0.00000 -0.00125 -0.00122 2.01472 A8 1.62002 -0.00057 0.00000 -0.00066 -0.00089 1.61913 A9 1.74195 0.00005 0.00000 0.00148 0.00145 1.74340 A10 2.04857 -0.00039 0.00000 -0.00469 -0.00464 2.04393 A11 2.08378 -0.00003 0.00000 0.00039 0.00042 2.08420 A12 1.73389 0.00070 0.00000 0.00770 0.00780 1.74169 A13 2.04241 0.00036 0.00000 0.00375 0.00372 2.04613 A14 1.67698 -0.00051 0.00000 -0.00400 -0.00424 1.67274 A15 1.73747 -0.00010 0.00000 -0.00277 -0.00274 1.73474 A16 2.05833 0.00011 0.00000 -0.00167 -0.00172 2.05661 A17 2.09170 0.00015 0.00000 0.00070 0.00071 2.09242 A18 2.11168 -0.00025 0.00000 0.00078 0.00081 2.11249 A19 1.88633 0.00124 0.00000 0.01337 0.01293 1.89926 A20 1.90582 -0.00003 0.00000 0.00044 0.00052 1.90634 A21 1.95613 -0.00114 0.00000 -0.00508 -0.00485 1.95128 A22 1.84309 -0.00042 0.00000 -0.00614 -0.00598 1.83711 A23 1.96416 -0.00033 0.00000 -0.00601 -0.00587 1.95829 A24 1.90431 0.00072 0.00000 0.00349 0.00334 1.90765 A25 2.80692 0.00012 0.00000 0.02428 0.02414 2.83106 A26 1.93869 0.00155 0.00000 0.00606 0.00604 1.94473 A27 1.95861 -0.00071 0.00000 -0.00992 -0.00999 1.94862 A28 1.85740 -0.00050 0.00000 0.00051 0.00071 1.85811 A29 1.95529 -0.00043 0.00000 0.00095 0.00088 1.95616 A30 1.89858 -0.00044 0.00000 -0.00530 -0.00539 1.89318 A31 1.84942 0.00047 0.00000 0.00777 0.00787 1.85729 A32 1.72359 0.00121 0.00000 -0.00998 -0.01077 1.71281 A33 1.49436 0.00032 0.00000 0.00049 0.00044 1.49480 A34 1.87957 -0.00030 0.00000 -0.00682 -0.00671 1.87285 A35 1.92382 -0.00026 0.00000 0.01288 0.01316 1.93698 A36 2.22113 -0.00007 0.00000 0.00015 0.00018 2.22131 A37 2.00505 0.00013 0.00000 -0.00595 -0.00579 1.99926 A38 1.88024 0.00008 0.00000 0.00220 0.00184 1.88208 A39 1.81263 0.00010 0.00000 0.00362 0.00347 1.81610 A40 1.58561 0.00004 0.00000 -0.00298 -0.00295 1.58266 A41 1.76836 -0.00016 0.00000 0.00077 0.00113 1.76949 A42 2.22671 0.00000 0.00000 -0.00081 -0.00075 2.22596 A43 1.91868 -0.00021 0.00000 0.00116 0.00081 1.91949 A44 2.02485 0.00022 0.00000 -0.00105 -0.00086 2.02400 A45 1.93951 -0.00050 0.00000 -0.00567 -0.00583 1.93368 A46 1.91451 -0.00007 0.00000 -0.00218 -0.00181 1.91270 A47 1.92385 0.00036 0.00000 0.00647 0.00658 1.93043 A48 1.88807 0.00142 0.00000 0.01016 0.01051 1.89858 A49 1.92159 -0.00013 0.00000 -0.00958 -0.00921 1.91238 A50 1.87483 -0.00108 0.00000 0.00108 0.00003 1.87487 A51 0.68526 -0.00026 0.00000 0.01388 0.01418 0.69944 A52 1.51198 -0.00044 0.00000 0.05763 0.05733 1.56931 A53 1.46972 -0.00044 0.00000 0.04870 0.04815 1.51787 A54 1.84077 0.00127 0.00000 0.01419 0.01269 1.85346 A55 1.84916 0.00007 0.00000 0.01299 0.01166 1.86083 D1 -0.56264 0.00010 0.00000 -0.00310 -0.00300 -0.56564 D2 2.95867 -0.00003 0.00000 -0.00277 -0.00272 2.95595 D3 1.13058 -0.00031 0.00000 -0.00426 -0.00432 1.12626 D4 2.85474 0.00009 0.00000 -0.00082 -0.00074 2.85401 D5 0.09287 -0.00004 0.00000 -0.00049 -0.00045 0.09242 D6 -1.73522 -0.00032 0.00000 -0.00198 -0.00205 -1.73727 D7 0.10411 -0.00027 0.00000 0.00083 0.00083 0.10495 D8 -2.81855 -0.00032 0.00000 0.00171 0.00172 -2.81683 D9 2.97002 -0.00022 0.00000 -0.00145 -0.00144 2.96859 D10 0.04735 -0.00027 0.00000 -0.00058 -0.00055 0.04681 D11 2.43724 -0.00002 0.00000 -0.00136 -0.00142 2.43583 D12 -1.84917 0.00013 0.00000 -0.00127 -0.00131 -1.85048 D13 0.26295 0.00027 0.00000 0.00013 0.00010 0.26305 D14 -1.07049 0.00016 0.00000 -0.00129 -0.00129 -1.07178 D15 0.92628 0.00031 0.00000 -0.00120 -0.00118 0.92510 D16 3.03841 0.00045 0.00000 0.00020 0.00023 3.03863 D17 0.71437 -0.00011 0.00000 -0.00016 -0.00030 0.71408 D18 2.71114 0.00004 0.00000 -0.00007 -0.00019 2.71096 D19 -1.45992 0.00019 0.00000 0.00133 0.00122 -1.45870 D20 -1.25817 0.00037 0.00000 -0.01032 -0.01028 -1.26845 D21 0.99661 0.00040 0.00000 -0.01136 -0.01128 0.98533 D22 3.03454 0.00062 0.00000 -0.01303 -0.01271 3.02183 D23 0.87695 0.00059 0.00000 -0.01003 -0.01009 0.86687 D24 3.13173 0.00062 0.00000 -0.01108 -0.01109 3.12064 D25 -1.11352 0.00084 0.00000 -0.01275 -0.01252 -1.12604 D26 2.91006 0.00022 0.00000 -0.01125 -0.01133 2.89873 D27 -1.11835 0.00026 0.00000 -0.01229 -0.01233 -1.13068 D28 0.91958 0.00047 0.00000 -0.01396 -0.01376 0.90582 D29 0.62033 -0.00034 0.00000 0.00039 0.00030 0.62063 D30 -2.74281 -0.00024 0.00000 -0.00051 -0.00062 -2.74343 D31 -3.01861 -0.00036 0.00000 0.00026 0.00029 -3.01833 D32 -0.09857 -0.00025 0.00000 -0.00064 -0.00063 -0.09920 D33 -1.15811 -0.00004 0.00000 0.00198 0.00213 -1.15598 D34 1.76193 0.00006 0.00000 0.00108 0.00121 1.76314 D35 -0.86238 0.00002 0.00000 -0.00607 -0.00602 -0.86840 D36 -3.06632 -0.00007 0.00000 -0.00441 -0.00416 -3.07048 D37 1.20144 0.00003 0.00000 -0.00885 -0.00880 1.19264 D38 2.76469 0.00014 0.00000 -0.00506 -0.00512 2.75956 D39 0.56074 0.00005 0.00000 -0.00339 -0.00326 0.55748 D40 -1.45468 0.00015 0.00000 -0.00784 -0.00790 -1.46258 D41 0.94982 0.00045 0.00000 -0.00056 -0.00051 0.94932 D42 -1.25412 0.00036 0.00000 0.00111 0.00135 -1.25276 D43 3.01365 0.00046 0.00000 -0.00334 -0.00329 3.01036 D44 -1.50548 0.00012 0.00000 -0.01165 -0.01167 -1.51715 D45 0.72509 0.00012 0.00000 -0.01234 -0.01232 0.71277 D46 2.77183 -0.00011 0.00000 -0.00659 -0.00681 2.76503 D47 2.69921 0.00050 0.00000 -0.00745 -0.00746 2.69175 D48 -1.35340 0.00049 0.00000 -0.00814 -0.00812 -1.36152 D49 0.69334 0.00027 0.00000 -0.00239 -0.00260 0.69074 D50 0.62634 0.00028 0.00000 -0.00973 -0.00969 0.61665 D51 2.85691 0.00027 0.00000 -0.01043 -0.01035 2.84657 D52 -1.37953 0.00005 0.00000 -0.00467 -0.00483 -1.38436 D53 -1.46737 0.00067 0.00000 0.00313 0.00321 -1.46416 D54 2.77798 0.00032 0.00000 -0.00066 -0.00050 2.77748 D55 0.70211 -0.00011 0.00000 0.00226 0.00236 0.70448 D56 0.40199 -0.00009 0.00000 0.00499 0.00500 0.40698 D57 2.60776 -0.00016 0.00000 -0.00269 -0.00286 2.60491 D58 -1.63677 -0.00011 0.00000 0.00409 0.00393 -1.63284 D59 -1.72847 -0.00063 0.00000 -0.00432 -0.00399 -1.73246 D60 0.47730 -0.00070 0.00000 -0.01200 -0.01184 0.46546 D61 2.51595 -0.00064 0.00000 -0.00522 -0.00505 2.51090 D62 2.51498 -0.00038 0.00000 0.00464 0.00477 2.51975 D63 -1.56243 -0.00045 0.00000 -0.00305 -0.00308 -1.56551 D64 0.47622 -0.00040 0.00000 0.00374 0.00371 0.47993 D65 -0.82826 0.00010 0.00000 -0.00312 -0.00324 -0.83151 D66 0.65473 -0.00006 0.00000 0.00406 0.00406 0.65879 D67 1.63254 0.00129 0.00000 0.03112 0.03066 1.66321 D68 -0.56238 0.00013 0.00000 0.03011 0.02978 -0.53259 D69 -2.63039 0.00060 0.00000 0.03121 0.03097 -2.59942 D70 0.52788 -0.00028 0.00000 -0.02391 -0.02378 0.50410 D71 -1.07366 -0.00016 0.00000 -0.05364 -0.05374 -1.12740 D72 0.29236 -0.00036 0.00000 0.01279 0.01273 0.30509 D73 -1.48906 -0.00050 0.00000 0.01405 0.01405 -1.47501 D74 2.17257 -0.00056 0.00000 0.01576 0.01591 2.18848 D75 2.00559 -0.00020 0.00000 0.00796 0.00793 2.01352 D76 0.22416 -0.00035 0.00000 0.00922 0.00925 0.23341 D77 -2.39740 -0.00041 0.00000 0.01092 0.01112 -2.38628 D78 -1.78248 0.00007 0.00000 0.00008 -0.00016 -1.78264 D79 2.71928 -0.00007 0.00000 0.00134 0.00116 2.72044 D80 0.09772 -0.00014 0.00000 0.00305 0.00302 0.10074 D81 -2.31323 0.00070 0.00000 0.05023 0.05040 -2.26283 D82 2.31789 0.00040 0.00000 0.04569 0.04580 2.36369 D83 -0.26690 0.00024 0.00000 0.05040 0.05070 -0.21620 D84 2.02001 0.00000 0.00000 -0.05008 -0.05051 1.96951 D85 0.11039 0.00003 0.00000 -0.05487 -0.05518 0.05521 D86 -2.57761 0.00002 0.00000 -0.05336 -0.05351 -2.63113 D87 3.02075 -0.00044 0.00000 0.00096 0.00023 3.02098 D88 -2.57615 -0.00067 0.00000 0.01134 0.01184 -2.56431 D89 0.91812 -0.00096 0.00000 0.00058 -0.00070 0.91741 D90 1.60440 -0.00119 0.00000 0.01096 0.01090 1.61531 D91 -1.12583 -0.00041 0.00000 -0.00128 -0.00164 -1.12747 D92 -0.43954 -0.00065 0.00000 0.00910 0.00996 -0.42958 D93 1.81558 0.00000 0.00000 0.09414 0.09391 1.90948 D94 -2.34944 0.00023 0.00000 0.09220 0.09220 -2.25724 D95 -0.27559 0.00025 0.00000 0.08694 0.08700 -0.18859 D96 -1.74949 -0.00001 0.00000 -0.08778 -0.08758 -1.83708 D97 2.38787 0.00048 0.00000 -0.07853 -0.07843 2.30944 D98 0.33571 -0.00053 0.00000 -0.08608 -0.08599 0.24972 Item Value Threshold Converged? Maximum Force 0.002143 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.176870 0.001800 NO RMS Displacement 0.025106 0.001200 NO Predicted change in Energy= 1.829582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173721 1.167737 0.033765 2 6 0 0.754848 1.741351 0.891402 3 6 0 0.615504 -0.975855 0.756186 4 6 0 -0.202372 -0.236463 -0.086564 5 1 0 -0.673637 1.783702 -0.711601 6 1 0 -0.685590 -0.697269 -0.945714 7 6 0 1.203061 1.047829 2.160687 8 1 0 2.283930 1.194885 2.281731 9 1 0 0.744877 1.545700 3.026018 10 6 0 0.812520 -0.449139 2.166092 11 1 0 1.525787 -1.057881 2.728009 12 1 0 -0.156075 -0.554754 2.676463 13 1 0 0.701865 -2.050833 0.609471 14 1 0 0.910075 2.819033 0.867416 15 6 0 2.690845 -0.318805 -0.032986 16 1 0 2.581803 -1.119942 -0.746529 17 6 0 2.624599 1.043982 -0.283368 18 1 0 2.262878 1.530792 -1.173248 19 6 0 4.409269 0.684207 1.045002 20 1 0 5.393137 0.597199 0.552490 21 1 0 4.525294 0.946708 2.100564 22 8 0 3.638189 1.701389 0.399609 23 8 0 3.686784 -0.530519 0.934366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388098 0.000000 3 C 2.395779 2.724135 0.000000 4 C 1.409637 2.405085 1.387750 0.000000 5 H 1.088530 2.147552 3.381041 2.166525 0.000000 6 H 2.167864 3.375903 2.160305 1.088108 2.492021 7 C 2.536475 1.514250 2.532418 2.945299 3.509066 8 H 3.330786 2.137693 3.134173 3.720117 4.248993 9 H 3.152818 2.143586 3.395160 3.709657 4.004825 10 C 2.851978 2.535036 1.517919 2.479858 3.933873 11 H 3.885956 3.435574 2.173345 3.403393 4.974231 12 H 3.154543 3.047675 2.111900 2.781685 4.149123 13 H 3.384861 3.803019 1.088376 2.143373 4.282627 14 H 2.143914 1.089068 3.807928 3.388757 2.464416 15 C 3.228003 2.974361 2.315501 2.894884 4.025021 16 H 3.665413 3.769295 2.478961 2.994615 4.362369 17 C 2.818951 2.315681 3.032635 3.109668 3.407188 18 H 2.743302 2.565399 3.566489 3.222038 2.983321 19 C 4.718072 3.807353 4.151129 4.836869 5.489123 20 H 5.620009 4.789329 5.034061 5.693250 6.309633 21 H 5.138216 4.038539 4.559612 5.341746 5.969734 22 O 3.866431 2.925255 4.053567 4.329150 4.453471 23 O 4.312616 3.709379 3.108510 4.031662 5.203662 6 7 8 9 10 6 H 0.000000 7 C 4.032628 0.000000 8 H 4.776472 1.097521 0.000000 9 H 4.780355 1.098456 1.745198 0.000000 10 C 3.462548 1.547082 2.209351 2.173346 0.000000 11 H 4.303076 2.204545 2.418449 2.734458 1.093191 12 H 3.663449 2.163689 3.028312 2.312102 1.099914 13 H 2.485109 3.501310 3.979204 4.333197 2.236233 14 H 4.265907 2.212590 2.554530 2.511619 3.518100 15 C 3.518041 2.982178 2.795488 4.076846 2.895001 16 H 3.300634 3.879699 3.823285 4.971122 3.473284 17 C 3.798421 2.827400 2.592019 3.838895 3.393066 18 H 3.702633 3.531514 3.471334 4.465242 4.144256 19 C 5.641720 3.414197 2.511445 4.253747 3.934198 20 H 6.393057 4.510665 3.607585 5.350169 4.967956 21 H 6.255860 3.324315 2.262328 3.937868 3.967036 22 O 5.124306 3.075449 2.373383 3.910692 3.966061 23 O 4.762369 3.188091 2.600079 4.164194 3.128124 11 12 13 14 15 11 H 0.000000 12 H 1.756261 0.000000 13 H 2.480525 2.691982 0.000000 14 H 4.344119 3.973886 4.881135 0.000000 15 C 3.086533 3.937224 2.714537 3.718588 0.000000 16 H 3.632002 4.419535 2.497892 4.573294 1.078357 17 C 3.833224 4.364482 3.751260 2.722995 1.387181 18 H 4.739656 5.002111 4.294519 2.766577 2.214580 19 C 3.765880 5.003904 4.627631 4.102850 2.262979 20 H 4.735881 6.052438 5.387333 5.013339 2.912770 21 H 3.661845 4.949875 5.082049 4.253947 3.085250 22 O 4.182973 4.966959 4.769194 2.985059 2.272836 23 O 2.857477 4.219366 3.365509 4.351333 1.404453 16 17 18 19 20 16 H 0.000000 17 C 2.213350 0.000000 18 H 2.703737 1.076899 0.000000 19 C 3.131161 2.253676 3.200677 0.000000 20 H 3.541133 2.926274 3.694359 1.103691 0.000000 21 H 4.019222 3.050450 4.022130 1.093884 1.808823 22 O 3.223274 1.387806 2.096297 1.430300 2.079051 23 O 2.096142 2.256141 3.273920 1.417669 2.080677 21 22 23 21 H 0.000000 22 O 2.061492 0.000000 23 O 2.060417 2.295592 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 1.965501 -1.132925 -0.353080 2 6 0 0.985447 -1.270991 0.620186 3 6 0 1.411032 1.195584 -0.454893 4 6 0 2.142084 0.128347 -0.957306 5 1 0 2.393906 -2.018987 -0.818120 6 1 0 2.667345 0.205772 -1.907087 7 6 0 0.619115 -0.133403 1.550051 8 1 0 -0.470670 -0.118727 1.679311 9 1 0 1.026059 -0.337956 2.549631 10 6 0 1.165959 1.222030 1.042878 11 1 0 0.523782 2.058233 1.331739 12 1 0 2.142670 1.402541 1.515385 13 1 0 1.438274 2.152817 -0.972120 14 1 0 0.716891 -2.266543 0.970647 15 6 0 -0.725874 0.515239 -1.031355 16 1 0 -0.535972 0.998308 -1.976572 17 6 0 -0.805445 -0.847655 -0.785471 18 1 0 -0.501461 -1.650535 -1.435617 19 6 0 -2.535764 0.134816 0.272734 20 1 0 -3.507186 0.141362 -0.251129 21 1 0 -2.673988 0.274115 1.348871 22 8 0 -1.879730 -1.116654 0.050925 23 8 0 -1.689267 1.153323 -0.233101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529368 1.0024759 0.9342378 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 650.6989693104 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= 0.999999 0.000160 0.001608 -0.000406 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.483517929 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188662 -0.000250678 0.000621089 2 6 -0.003492107 0.000738015 0.000002943 3 6 -0.002624203 0.000152071 0.000781171 4 6 0.000735566 -0.000079837 -0.000067931 5 1 0.000027267 0.000006914 0.000002016 6 1 -0.000048894 -0.000021099 0.000058046 7 6 0.001474721 0.000650051 0.000544434 8 1 -0.002890140 0.000046576 0.001936486 9 1 -0.000836130 0.000084056 -0.000508815 10 6 -0.000442345 0.000538193 -0.001248600 11 1 0.002619943 0.001282718 -0.000655820 12 1 0.000527051 -0.000651269 0.000645998 13 1 -0.000335381 -0.000107156 0.000644541 14 1 0.000158283 -0.000023387 -0.000735914 15 6 0.002361555 0.000200969 -0.001628699 16 1 -0.000897984 0.000237743 -0.000165360 17 6 0.002324549 -0.001247540 -0.000225839 18 1 0.001108604 0.000507413 -0.000177952 19 6 -0.000734578 0.001023602 0.000000317 20 1 -0.000206648 0.000243812 -0.000001650 21 1 0.001790420 -0.000802547 0.000339036 22 8 -0.000397093 -0.001254538 0.001188127 23 8 -0.000033794 -0.001274083 -0.001347622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003492107 RMS 0.001079474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002804180 RMS 0.000450968 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 --- 0.00017 0.00175 0.00269 0.00751 0.01267 Eigenvalues --- 0.01386 0.01402 0.01460 0.01542 0.01620 Eigenvalues --- 0.01865 0.01942 0.02123 0.02139 0.02437 Eigenvalues --- 0.03061 0.03169 0.03340 0.03621 0.04156 Eigenvalues --- 0.04372 0.04558 0.04835 0.05140 0.05220 Eigenvalues --- 0.05655 0.05830 0.06239 0.06534 0.07113 Eigenvalues --- 0.08846 0.09183 0.10931 0.11815 0.12011 Eigenvalues --- 0.12314 0.15166 0.16118 0.17515 0.18631 Eigenvalues --- 0.23059 0.23879 0.26545 0.26703 0.28641 Eigenvalues --- 0.29724 0.30035 0.32130 0.32434 0.32868 Eigenvalues --- 0.34335 0.35293 0.35301 0.35459 0.35474 Eigenvalues --- 0.36131 0.38191 0.38343 0.41155 0.41209 Eigenvalues --- 0.435571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D97 D96 D93 1 0.57471 0.42489 0.20060 0.19338 -0.18355 D95 D94 D98 A52 D71 1 -0.17661 -0.17413 0.17363 -0.16699 0.15291 RFO step: Lambda0=7.177833706D-04 Lambda=-2.90350355D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.02313526 RMS(Int)= 0.00342367 Iteration 2 RMS(Cart)= 0.00298972 RMS(Int)= 0.00029619 Iteration 3 RMS(Cart)= 0.00000525 RMS(Int)= 0.00029612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029612 Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000968 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00001143 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00001173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62313 -0.00031 0.00000 -0.00030 -0.00026 2.62287 R2 2.66383 -0.00001 0.00000 -0.00077 -0.00057 2.66326 R3 2.05702 -0.00001 0.00000 -0.00001 -0.00001 2.05702 R4 2.86152 0.00086 0.00000 -0.00171 -0.00225 2.85927 R5 2.05804 0.00002 0.00000 0.00013 0.00013 2.05817 R6 4.37600 0.00280 0.00000 0.00000 0.00000 4.37600 R7 2.62247 -0.00035 0.00000 -0.00082 -0.00067 2.62180 R8 2.86845 -0.00013 0.00000 -0.00039 -0.00034 2.86811 R9 2.05673 -0.00001 0.00000 0.00002 0.00002 2.05675 R10 4.37566 0.00184 0.00000 0.00000 0.00000 4.37567 R11 2.05623 -0.00002 0.00000 0.00004 0.00004 2.05627 R12 2.07401 -0.00059 0.00000 0.00132 0.00100 2.07502 R13 2.07578 -0.00001 0.00000 -0.00004 -0.00004 2.07574 R14 2.92356 -0.00024 0.00000 -0.00144 -0.00174 2.92182 R15 4.27518 0.00221 0.00000 0.25136 0.25108 4.52626 R16 2.06583 0.00063 0.00000 -0.00326 -0.00363 2.06220 R17 2.07854 -0.00010 0.00000 0.00001 0.00001 2.07855 R18 6.91988 -0.00145 0.00000 0.13247 0.13256 7.05244 R19 2.03780 0.00002 0.00000 0.00032 0.00032 2.03812 R20 2.62139 -0.00055 0.00000 0.00124 0.00122 2.62261 R21 2.65403 -0.00047 0.00000 0.00497 0.00527 2.65930 R22 2.03504 0.00000 0.00000 0.00017 0.00017 2.03521 R23 2.62257 -0.00023 0.00000 0.00168 0.00189 2.62447 R24 2.08567 -0.00020 0.00000 0.00135 0.00135 2.08702 R25 2.06714 0.00053 0.00000 0.00015 0.00052 2.06766 R26 2.70287 -0.00076 0.00000 -0.00226 -0.00197 2.70091 R27 2.67901 0.00085 0.00000 -0.00060 -0.00064 2.67837 A1 2.06915 -0.00004 0.00000 0.00083 0.00071 2.06986 A2 2.09030 0.00005 0.00000 -0.00012 -0.00005 2.09026 A3 2.08967 0.00000 0.00000 -0.00036 -0.00031 2.08936 A4 2.12545 0.00008 0.00000 0.00111 0.00120 2.12664 A5 2.08364 0.00002 0.00000 -0.00119 -0.00112 2.08252 A6 1.67322 0.00035 0.00000 0.00211 0.00229 1.67551 A7 2.01472 -0.00007 0.00000 0.00077 0.00065 2.01537 A8 1.61913 -0.00047 0.00000 -0.00398 -0.00437 1.61476 A9 1.74340 0.00001 0.00000 -0.00006 0.00005 1.74345 A10 2.04393 0.00002 0.00000 -0.00097 -0.00104 2.04289 A11 2.08420 0.00003 0.00000 0.00008 0.00009 2.08429 A12 1.74169 0.00030 0.00000 -0.00097 -0.00074 1.74095 A13 2.04613 -0.00003 0.00000 0.00057 0.00067 2.04681 A14 1.67274 -0.00018 0.00000 0.00284 0.00257 1.67532 A15 1.73474 -0.00015 0.00000 -0.00113 -0.00120 1.73354 A16 2.05661 0.00018 0.00000 -0.00017 -0.00017 2.05644 A17 2.09242 -0.00003 0.00000 -0.00006 -0.00006 2.09236 A18 2.11249 -0.00015 0.00000 0.00002 0.00001 2.11249 A19 1.89926 0.00049 0.00000 0.00021 -0.00036 1.89890 A20 1.90634 -0.00008 0.00000 0.00006 0.00011 1.90645 A21 1.95128 -0.00036 0.00000 -0.00138 -0.00118 1.95010 A22 1.83711 -0.00007 0.00000 0.00039 0.00053 1.83764 A23 1.95829 -0.00020 0.00000 -0.00118 -0.00091 1.95739 A24 1.90765 0.00023 0.00000 0.00204 0.00193 1.90958 A25 2.83106 -0.00036 0.00000 -0.02483 -0.02504 2.80602 A26 1.94473 0.00042 0.00000 0.00228 0.00227 1.94699 A27 1.94862 0.00011 0.00000 0.00015 -0.00002 1.94860 A28 1.85811 -0.00024 0.00000 -0.00160 -0.00133 1.85677 A29 1.95616 -0.00032 0.00000 -0.00381 -0.00379 1.95237 A30 1.89318 -0.00007 0.00000 0.00228 0.00208 1.89526 A31 1.85729 0.00009 0.00000 0.00084 0.00096 1.85824 A32 1.71281 0.00070 0.00000 0.02746 0.02678 1.73959 A33 1.49480 0.00030 0.00000 0.00333 0.00353 1.49833 A34 1.87285 -0.00010 0.00000 -0.00097 -0.00122 1.87163 A35 1.93698 -0.00033 0.00000 -0.00683 -0.00651 1.93047 A36 2.22131 -0.00005 0.00000 0.00058 0.00059 2.22190 A37 1.99926 0.00002 0.00000 0.00312 0.00311 2.00237 A38 1.88208 0.00009 0.00000 -0.00104 -0.00119 1.88089 A39 1.81610 0.00007 0.00000 0.00454 0.00473 1.82083 A40 1.58266 -0.00005 0.00000 -0.00438 -0.00460 1.57806 A41 1.76949 0.00000 0.00000 -0.00274 -0.00259 1.76690 A42 2.22596 -0.00012 0.00000 0.00215 0.00220 2.22816 A43 1.91949 0.00011 0.00000 -0.00336 -0.00379 1.91569 A44 2.02400 0.00000 0.00000 0.00259 0.00293 2.02693 A45 1.93368 -0.00025 0.00000 -0.00141 -0.00152 1.93216 A46 1.91270 -0.00009 0.00000 -0.00500 -0.00527 1.90743 A47 1.93043 -0.00009 0.00000 0.00010 0.00066 1.93108 A48 1.89858 0.00020 0.00000 0.01176 0.01283 1.91141 A49 1.91238 0.00049 0.00000 -0.00128 -0.00161 1.91078 A50 1.87487 -0.00025 0.00000 -0.00404 -0.00499 1.86988 A51 0.69944 0.00008 0.00000 -0.01463 -0.01442 0.68502 A52 1.56931 -0.00009 0.00000 -0.06678 -0.06683 1.50248 A53 1.51787 -0.00016 0.00000 -0.04407 -0.04479 1.47308 A54 1.85346 0.00021 0.00000 -0.00312 -0.00438 1.84909 A55 1.86083 -0.00008 0.00000 -0.00870 -0.00980 1.85102 D1 -0.56564 0.00010 0.00000 0.00303 0.00316 -0.56248 D2 2.95595 0.00000 0.00000 0.00074 0.00080 2.95675 D3 1.12626 -0.00023 0.00000 -0.00017 -0.00037 1.12589 D4 2.85401 0.00006 0.00000 0.00170 0.00182 2.85582 D5 0.09242 -0.00004 0.00000 -0.00059 -0.00055 0.09187 D6 -1.73727 -0.00026 0.00000 -0.00150 -0.00172 -1.73899 D7 0.10495 -0.00017 0.00000 -0.00321 -0.00328 0.10166 D8 -2.81683 -0.00020 0.00000 -0.00215 -0.00220 -2.81903 D9 2.96859 -0.00013 0.00000 -0.00184 -0.00189 2.96669 D10 0.04681 -0.00016 0.00000 -0.00078 -0.00081 0.04599 D11 2.43583 0.00011 0.00000 -0.00351 -0.00349 2.43233 D12 -1.85048 0.00025 0.00000 -0.00290 -0.00300 -1.85348 D13 0.26305 0.00026 0.00000 -0.00119 -0.00127 0.26179 D14 -1.07178 0.00022 0.00000 -0.00172 -0.00158 -1.07336 D15 0.92510 0.00036 0.00000 -0.00111 -0.00109 0.92401 D16 3.03863 0.00037 0.00000 0.00060 0.00065 3.03928 D17 0.71408 -0.00002 0.00000 -0.00364 -0.00360 0.71048 D18 2.71096 0.00012 0.00000 -0.00304 -0.00311 2.70785 D19 -1.45870 0.00013 0.00000 -0.00133 -0.00137 -1.46007 D20 -1.26845 0.00065 0.00000 0.01426 0.01436 -1.25409 D21 0.98533 0.00052 0.00000 0.01607 0.01618 1.00151 D22 3.02183 0.00051 0.00000 0.01739 0.01785 3.03968 D23 0.86687 0.00070 0.00000 0.01504 0.01518 0.88205 D24 3.12064 0.00058 0.00000 0.01684 0.01700 3.13764 D25 -1.12604 0.00056 0.00000 0.01817 0.01867 -1.10737 D26 2.89873 0.00053 0.00000 0.01495 0.01490 2.91363 D27 -1.13068 0.00041 0.00000 0.01675 0.01672 -1.11396 D28 0.90582 0.00039 0.00000 0.01808 0.01839 0.92421 D29 0.62063 -0.00013 0.00000 0.00021 0.00010 0.62073 D30 -2.74343 -0.00009 0.00000 -0.00087 -0.00100 -2.74443 D31 -3.01833 -0.00011 0.00000 -0.00031 -0.00030 -3.01862 D32 -0.09920 -0.00007 0.00000 -0.00140 -0.00140 -0.10060 D33 -1.15598 -0.00010 0.00000 -0.00226 -0.00218 -1.15816 D34 1.76314 -0.00005 0.00000 -0.00334 -0.00328 1.75987 D35 -0.86840 0.00037 0.00000 0.00078 0.00090 -0.86750 D36 -3.07048 0.00039 0.00000 0.00395 0.00419 -3.06630 D37 1.19264 0.00037 0.00000 0.00380 0.00383 1.19648 D38 2.75956 0.00033 0.00000 0.00142 0.00144 2.76101 D39 0.55748 0.00035 0.00000 0.00459 0.00473 0.56221 D40 -1.46258 0.00033 0.00000 0.00445 0.00438 -1.45820 D41 0.94932 0.00062 0.00000 0.00101 0.00123 0.95055 D42 -1.25276 0.00064 0.00000 0.00418 0.00452 -1.24825 D43 3.01036 0.00062 0.00000 0.00403 0.00417 3.01453 D44 -1.51715 0.00031 0.00000 0.01388 0.01387 -1.50328 D45 0.71277 0.00034 0.00000 0.01546 0.01550 0.72827 D46 2.76503 0.00020 0.00000 0.00986 0.00978 2.77481 D47 2.69175 0.00027 0.00000 0.01437 0.01445 2.70620 D48 -1.36152 0.00030 0.00000 0.01596 0.01608 -1.34544 D49 0.69074 0.00016 0.00000 0.01036 0.01036 0.70110 D50 0.61665 0.00038 0.00000 0.01332 0.01337 0.63001 D51 2.84657 0.00041 0.00000 0.01491 0.01500 2.86157 D52 -1.38436 0.00027 0.00000 0.00931 0.00928 -1.37508 D53 -1.46416 0.00020 0.00000 -0.00350 -0.00356 -1.46772 D54 2.77748 0.00009 0.00000 -0.00387 -0.00379 2.77369 D55 0.70448 -0.00004 0.00000 -0.00594 -0.00596 0.69852 D56 0.40698 -0.00042 0.00000 -0.00034 -0.00030 0.40668 D57 2.60491 -0.00020 0.00000 -0.00132 -0.00151 2.60340 D58 -1.63284 -0.00032 0.00000 -0.00108 -0.00125 -1.63409 D59 -1.73246 -0.00065 0.00000 0.00129 0.00170 -1.73076 D60 0.46546 -0.00043 0.00000 0.00031 0.00050 0.46596 D61 2.51090 -0.00055 0.00000 0.00054 0.00075 2.51165 D62 2.51975 -0.00059 0.00000 0.00022 0.00038 2.52013 D63 -1.56551 -0.00037 0.00000 -0.00076 -0.00083 -1.56634 D64 0.47993 -0.00049 0.00000 -0.00052 -0.00057 0.47936 D65 -0.83151 0.00003 0.00000 0.00890 0.00874 -0.82276 D66 0.65879 -0.00009 0.00000 0.01855 0.01836 0.67715 D67 1.66321 0.00022 0.00000 -0.02650 -0.02714 1.63606 D68 -0.53259 -0.00016 0.00000 -0.02667 -0.02718 -0.55977 D69 -2.59942 0.00004 0.00000 -0.02785 -0.02819 -2.62761 D70 0.50410 0.00008 0.00000 0.01972 0.02007 0.52417 D71 -1.12740 0.00005 0.00000 0.06932 0.06919 -1.05821 D72 0.30509 -0.00071 0.00000 -0.01535 -0.01548 0.28961 D73 -1.47501 -0.00065 0.00000 -0.01425 -0.01427 -1.48928 D74 2.18848 -0.00063 0.00000 -0.01762 -0.01767 2.17081 D75 2.01352 -0.00041 0.00000 -0.01149 -0.01154 2.00198 D76 0.23341 -0.00035 0.00000 -0.01038 -0.01033 0.22308 D77 -2.38628 -0.00034 0.00000 -0.01376 -0.01373 -2.40002 D78 -1.78264 -0.00031 0.00000 -0.00618 -0.00650 -1.78914 D79 2.72044 -0.00025 0.00000 -0.00508 -0.00529 2.71515 D80 0.10074 -0.00023 0.00000 -0.00846 -0.00869 0.09205 D81 -2.26283 0.00057 0.00000 -0.03754 -0.03695 -2.29979 D82 2.36369 0.00037 0.00000 -0.03943 -0.03921 2.32447 D83 -0.21620 0.00032 0.00000 -0.04316 -0.04274 -0.25895 D84 1.96951 0.00026 0.00000 0.05887 0.05906 2.02856 D85 0.05521 0.00015 0.00000 0.05620 0.05625 0.11146 D86 -2.63113 0.00020 0.00000 0.05313 0.05322 -2.57790 D87 3.02098 -0.00031 0.00000 -0.01826 -0.01835 3.00263 D88 -2.56431 -0.00024 0.00000 -0.03023 -0.02937 -2.59368 D89 0.91741 -0.00018 0.00000 -0.01875 -0.01914 0.89828 D90 1.61531 -0.00010 0.00000 -0.03072 -0.03015 1.58515 D91 -1.12747 -0.00027 0.00000 -0.01992 -0.01961 -1.14708 D92 -0.42958 -0.00019 0.00000 -0.03189 -0.03062 -0.46020 D93 1.90948 -0.00021 0.00000 -0.08768 -0.08772 1.82176 D94 -2.25724 -0.00045 0.00000 -0.08515 -0.08486 -2.34210 D95 -0.18859 0.00010 0.00000 -0.08255 -0.08261 -0.27120 D96 -1.83708 0.00005 0.00000 0.08589 0.08614 -1.75094 D97 2.30944 0.00010 0.00000 0.08844 0.08869 2.39813 D98 0.24972 -0.00026 0.00000 0.07742 0.07711 0.32683 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.195293 0.001800 NO RMS Displacement 0.025076 0.001200 NO Predicted change in Energy=-5.823718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177319 1.161183 0.024950 2 6 0 0.739101 1.742537 0.890188 3 6 0 0.617823 -0.975650 0.758557 4 6 0 -0.197809 -0.243160 -0.091777 5 1 0 -0.673759 1.772324 -0.726679 6 1 0 -0.671705 -0.708684 -0.953597 7 6 0 1.181713 1.055660 2.163625 8 1 0 2.261491 1.208876 2.291391 9 1 0 0.714707 1.553373 3.024292 10 6 0 0.801032 -0.442898 2.167861 11 1 0 1.515354 -1.042034 2.735003 12 1 0 -0.170318 -0.556517 2.671242 13 1 0 0.710771 -2.050610 0.615724 14 1 0 0.887328 2.821221 0.863955 15 6 0 2.694383 -0.312492 -0.022258 16 1 0 2.589527 -1.106849 -0.744215 17 6 0 2.627763 1.053386 -0.258899 18 1 0 2.278139 1.550987 -1.147752 19 6 0 4.430005 0.671055 1.032571 20 1 0 5.374372 0.580738 0.467129 21 1 0 4.628639 0.909510 2.081793 22 8 0 3.628873 1.702466 0.451917 23 8 0 3.683761 -0.531366 0.954241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387961 0.000000 3 C 2.395096 2.724074 0.000000 4 C 1.409334 2.405212 1.387395 0.000000 5 H 1.088527 2.147398 3.380158 2.166057 0.000000 6 H 2.167573 3.376152 2.160006 1.088129 2.491365 7 C 2.536145 1.513059 2.533457 2.945649 3.508595 8 H 3.329688 2.136782 3.134227 3.719684 4.247577 9 H 3.153661 2.142611 3.396895 3.710809 4.005691 10 C 2.849967 2.532274 1.517738 2.478617 3.931994 11 H 3.881198 3.429249 2.171706 3.400560 4.969514 12 H 3.154902 3.047105 2.110735 2.780867 4.150039 13 H 3.384277 3.803169 1.088384 2.143117 4.281798 14 H 2.143158 1.089136 3.807883 3.388417 2.463188 15 C 3.228098 2.979736 2.315502 2.893858 4.023313 16 H 3.659375 3.770193 2.482571 2.990130 4.351894 17 C 2.821467 2.315680 3.031841 3.113328 3.411119 18 H 2.748900 2.560962 3.574152 3.234867 2.989983 19 C 4.741620 3.845923 4.161665 4.849393 5.509643 20 H 5.599438 4.797342 5.013186 5.660422 6.278928 21 H 5.233658 4.152392 4.625087 5.417347 6.061962 22 O 3.868124 2.923092 4.041380 4.327188 4.461682 23 O 4.316971 3.720989 3.104136 4.030360 5.207731 6 7 8 9 10 6 H 0.000000 7 C 4.033006 0.000000 8 H 4.776047 1.098053 0.000000 9 H 4.781490 1.098436 1.745956 0.000000 10 C 3.461661 1.546159 2.208292 2.173942 0.000000 11 H 4.301177 2.199570 2.412490 2.731457 1.091270 12 H 3.662514 2.164434 3.028959 2.315070 1.099920 13 H 2.484909 3.502384 3.979552 4.334732 2.236518 14 H 4.265479 2.212015 2.554517 2.510835 3.515976 15 C 3.514955 2.989664 2.802664 4.084365 2.897999 16 H 3.292114 3.887663 3.832114 4.979295 3.481341 17 C 3.804469 2.821292 2.581146 3.832638 3.385997 18 H 3.720940 3.523169 3.456157 4.455365 4.141342 19 C 5.645883 3.461013 2.564437 4.306841 3.962224 20 H 6.343194 4.547751 3.662310 5.403478 4.985555 21 H 6.318686 3.450994 2.395192 4.076976 4.060417 22 O 5.126800 3.055633 2.344575 3.889949 3.942554 23 O 4.758295 3.200235 2.615198 4.176904 3.129029 11 12 13 14 15 11 H 0.000000 12 H 1.755358 0.000000 13 H 2.481113 2.689569 0.000000 14 H 4.338200 3.974169 4.881344 0.000000 15 C 3.086232 3.939670 2.713446 3.724376 0.000000 16 H 3.641842 4.425490 2.503966 4.573120 1.078527 17 C 3.819907 4.359676 3.751614 2.723079 1.387826 18 H 4.730897 5.002123 4.305577 2.755869 2.216428 19 C 3.785253 5.035390 4.627518 4.147555 2.256638 20 H 4.761162 6.074129 5.356795 5.030984 2.867002 21 H 3.731990 5.052393 5.124583 4.374378 3.108322 22 O 4.148701 4.945933 4.756861 2.989558 2.271160 23 O 2.851997 4.219318 3.355796 4.366695 1.407240 16 17 18 19 20 16 H 0.000000 17 C 2.214409 0.000000 18 H 2.706270 1.076988 0.000000 19 C 3.115328 2.249923 3.187259 0.000000 20 H 3.474286 2.879996 3.624345 1.104405 0.000000 21 H 4.026164 3.082701 4.045529 1.094158 1.808687 22 O 3.225402 1.388808 2.099135 1.429259 2.074915 23 O 2.100782 2.257937 3.275720 1.417332 2.081398 21 22 23 21 H 0.000000 22 O 2.069977 0.000000 23 O 2.059196 2.290272 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 1.974541 -1.111762 -0.394699 2 6 0 1.004504 -1.285942 0.582606 3 6 0 1.401003 1.213445 -0.425574 4 6 0 2.137402 0.167602 -0.962968 5 1 0 2.405793 -1.980487 -0.888895 6 1 0 2.655445 0.276607 -1.913638 7 6 0 0.634894 -0.179948 1.546718 8 1 0 -0.454761 -0.178169 1.682251 9 1 0 1.049623 -0.410044 2.537484 10 6 0 1.165743 1.193021 1.073680 11 1 0 0.516374 2.010859 1.390430 12 1 0 2.143997 1.371623 1.543726 13 1 0 1.417555 2.185628 -0.914619 14 1 0 0.747516 -2.293930 0.905307 15 6 0 -0.732754 0.533647 -1.014222 16 1 0 -0.548355 1.033042 -1.952210 17 6 0 -0.805323 -0.833935 -0.789467 18 1 0 -0.508709 -1.626894 -1.455154 19 6 0 -2.558444 0.122523 0.246828 20 1 0 -3.489198 0.112593 -0.347569 21 1 0 -2.779449 0.261939 1.309326 22 8 0 -1.866607 -1.114301 0.061332 23 8 0 -1.694047 1.154966 -0.195563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9583017 0.9993027 0.9313541 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 650.4884965810 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= 0.999920 -0.012408 -0.001033 -0.002285 Ang= -1.45 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.484039116 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196855 -0.000077656 0.000503642 2 6 -0.003341622 0.001149011 0.000007767 3 6 -0.002534539 0.000049216 0.000747906 4 6 0.000764738 -0.000210252 -0.000368610 5 1 0.000000584 0.000025964 0.000026230 6 1 -0.000051232 -0.000006271 0.000047653 7 6 0.001643196 0.000730905 0.000570373 8 1 -0.002698850 -0.000008379 0.001695952 9 1 -0.000878710 -0.000033824 -0.000478959 10 6 -0.000938236 0.000673158 -0.001295725 11 1 0.003239725 0.000354089 -0.000011448 12 1 0.000533026 -0.000580119 0.000737777 13 1 -0.000328314 -0.000097203 0.000700448 14 1 0.000175015 -0.000026895 -0.000715228 15 6 0.002652639 0.000177701 -0.001210528 16 1 -0.000918296 0.000237839 -0.000127419 17 6 0.002920622 -0.001747086 0.000032576 18 1 0.001059099 0.000456398 -0.000115497 19 6 -0.000823752 -0.000081265 -0.000346085 20 1 -0.000066895 -0.000102768 0.000080071 21 1 0.000413953 0.000079302 -0.000503132 22 8 -0.000020377 -0.000112821 0.001767627 23 8 -0.000604919 -0.000849045 -0.001745392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341622 RMS 0.001090925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002824881 RMS 0.000459944 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 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00394 0.00111 0.00253 0.00753 0.01279 Eigenvalues --- 0.01394 0.01402 0.01482 0.01563 0.01631 Eigenvalues --- 0.01858 0.02095 0.02127 0.02179 0.02453 Eigenvalues --- 0.03053 0.03281 0.03345 0.03696 0.04175 Eigenvalues --- 0.04367 0.04555 0.04855 0.05159 0.05232 Eigenvalues --- 0.05706 0.05866 0.06270 0.06959 0.07218 Eigenvalues --- 0.08861 0.09190 0.10973 0.11816 0.12027 Eigenvalues --- 0.12327 0.15226 0.16169 0.17719 0.18729 Eigenvalues --- 0.23068 0.23857 0.26451 0.26967 0.28717 Eigenvalues --- 0.29762 0.29893 0.32117 0.32438 0.32868 Eigenvalues --- 0.34298 0.35296 0.35302 0.35463 0.35482 Eigenvalues --- 0.36222 0.38190 0.38351 0.41157 0.41180 Eigenvalues --- 0.435671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D66 D65 D54 D53 1 0.57403 -0.24173 -0.17034 0.16122 0.15895 D55 A25 D72 D87 D45 1 0.14695 0.13387 0.12515 0.12108 -0.12085 RFO step: Lambda0=1.591910499D-03 Lambda=-1.27609432D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.02351741 RMS(Int)= 0.00156610 Iteration 2 RMS(Cart)= 0.00111923 RMS(Int)= 0.00029884 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00029884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029884 Iteration 1 RMS(Cart)= 0.00004654 RMS(Int)= 0.00002675 Iteration 2 RMS(Cart)= 0.00001628 RMS(Int)= 0.00002963 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00003181 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00003268 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00003300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62287 -0.00023 0.00000 0.00140 0.00151 2.62438 R2 2.66326 0.00020 0.00000 0.00064 0.00087 2.66412 R3 2.05702 0.00000 0.00000 0.00000 0.00000 2.05701 R4 2.85927 0.00091 0.00000 -0.00307 -0.00303 2.85624 R5 2.05817 0.00001 0.00000 -0.00009 -0.00009 2.05808 R6 4.37600 0.00282 0.00000 0.00000 0.00000 4.37600 R7 2.62180 -0.00011 0.00000 0.00141 0.00148 2.62328 R8 2.86811 0.00013 0.00000 -0.00759 -0.00790 2.86021 R9 2.05675 -0.00002 0.00000 0.00010 0.00010 2.05685 R10 4.37567 0.00189 0.00000 0.00000 0.00000 4.37567 R11 2.05627 -0.00001 0.00000 -0.00001 -0.00001 2.05626 R12 2.07502 -0.00092 0.00000 0.00429 0.00445 2.07947 R13 2.07574 -0.00002 0.00000 0.00011 0.00011 2.07585 R14 2.92182 0.00013 0.00000 -0.00067 -0.00113 2.92069 R15 4.52626 0.00170 0.00000 0.18079 0.18117 4.70743 R16 2.06220 0.00155 0.00000 -0.01074 -0.01115 2.05105 R17 2.07855 -0.00007 0.00000 0.00026 0.00026 2.07880 R18 7.05244 -0.00153 0.00000 0.21764 0.21727 7.26971 R19 2.03812 0.00000 0.00000 0.00049 0.00049 2.03861 R20 2.62261 -0.00046 0.00000 0.00056 0.00047 2.62308 R21 2.65930 -0.00132 0.00000 0.01048 0.01106 2.67036 R22 2.03521 -0.00004 0.00000 0.00043 0.00043 2.03564 R23 2.62447 -0.00010 0.00000 0.00291 0.00273 2.62719 R24 2.08702 -0.00009 0.00000 0.00066 0.00066 2.08768 R25 2.06766 -0.00002 0.00000 0.00528 0.00570 2.07336 R26 2.70091 -0.00098 0.00000 0.00075 0.00038 2.70129 R27 2.67837 0.00051 0.00000 0.00605 0.00663 2.68500 A1 2.06986 -0.00005 0.00000 -0.00191 -0.00200 2.06786 A2 2.09026 0.00003 0.00000 0.00100 0.00103 2.09129 A3 2.08936 0.00003 0.00000 0.00014 0.00016 2.08952 A4 2.12664 0.00003 0.00000 -0.00177 -0.00190 2.12474 A5 2.08252 0.00001 0.00000 0.00112 0.00113 2.08365 A6 1.67551 0.00034 0.00000 -0.00236 -0.00228 1.67322 A7 2.01537 0.00001 0.00000 -0.00027 -0.00008 2.01528 A8 1.61476 -0.00048 0.00000 0.00756 0.00737 1.62212 A9 1.74345 0.00001 0.00000 -0.00268 -0.00275 1.74070 A10 2.04289 0.00013 0.00000 0.00368 0.00367 2.04657 A11 2.08429 0.00002 0.00000 -0.00280 -0.00272 2.08156 A12 1.74095 0.00014 0.00000 0.00727 0.00730 1.74825 A13 2.04681 -0.00012 0.00000 -0.00112 -0.00121 2.04560 A14 1.67532 -0.00011 0.00000 -0.01400 -0.01412 1.66120 A15 1.73354 -0.00011 0.00000 0.00683 0.00698 1.74052 A16 2.05644 0.00020 0.00000 0.00046 0.00036 2.05681 A17 2.09236 -0.00006 0.00000 0.00045 0.00049 2.09285 A18 2.11249 -0.00013 0.00000 -0.00048 -0.00042 2.11207 A19 1.89890 0.00016 0.00000 -0.01006 -0.00956 1.88934 A20 1.90645 -0.00007 0.00000 -0.00255 -0.00259 1.90386 A21 1.95010 -0.00010 0.00000 0.00320 0.00325 1.95335 A22 1.83764 0.00006 0.00000 0.00604 0.00631 1.84395 A23 1.95739 -0.00011 0.00000 0.00966 0.00891 1.96630 A24 1.90958 0.00007 0.00000 -0.00641 -0.00643 1.90315 A25 2.80602 -0.00046 0.00000 -0.00734 -0.00852 2.79750 A26 1.94699 0.00013 0.00000 0.00175 0.00175 1.94874 A27 1.94860 0.00017 0.00000 -0.00493 -0.00515 1.94345 A28 1.85677 -0.00005 0.00000 0.00339 0.00360 1.86037 A29 1.95237 -0.00015 0.00000 0.00562 0.00565 1.95802 A30 1.89526 -0.00010 0.00000 -0.00013 -0.00012 1.89514 A31 1.85824 0.00000 0.00000 -0.00609 -0.00610 1.85214 A32 1.73959 0.00023 0.00000 -0.00139 -0.00180 1.73779 A33 1.49833 0.00022 0.00000 -0.00196 -0.00191 1.49643 A34 1.87163 0.00003 0.00000 -0.00040 -0.00053 1.87110 A35 1.93047 -0.00037 0.00000 0.00945 0.00982 1.94029 A36 2.22190 -0.00001 0.00000 -0.00091 -0.00094 2.22096 A37 2.00237 0.00003 0.00000 0.00297 0.00327 2.00563 A38 1.88089 0.00003 0.00000 -0.00547 -0.00587 1.87502 A39 1.82083 0.00002 0.00000 -0.00691 -0.00716 1.81367 A40 1.57806 -0.00009 0.00000 0.00940 0.00954 1.58760 A41 1.76690 -0.00003 0.00000 -0.00227 -0.00225 1.76465 A42 2.22816 -0.00018 0.00000 -0.00236 -0.00222 2.22595 A43 1.91569 0.00037 0.00000 0.00007 0.00008 1.91577 A44 2.02693 -0.00016 0.00000 0.00196 0.00184 2.02877 A45 1.93216 -0.00013 0.00000 -0.00091 -0.00098 1.93118 A46 1.90743 0.00006 0.00000 -0.00009 -0.00009 1.90734 A47 1.93108 -0.00018 0.00000 -0.00314 -0.00303 1.92806 A48 1.91141 -0.00063 0.00000 0.00342 0.00317 1.91457 A49 1.91078 0.00063 0.00000 0.00824 0.00900 1.91977 A50 1.86988 0.00026 0.00000 -0.00767 -0.00827 1.86161 A51 0.68502 0.00030 0.00000 -0.02536 -0.02478 0.66024 A52 1.50248 0.00030 0.00000 -0.04457 -0.04502 1.45746 A53 1.47308 0.00010 0.00000 -0.06775 -0.06754 1.40554 A54 1.84909 -0.00050 0.00000 -0.00237 -0.00270 1.84638 A55 1.85102 -0.00014 0.00000 -0.00727 -0.00821 1.84281 D1 -0.56248 0.00014 0.00000 -0.00455 -0.00454 -0.56702 D2 2.95675 0.00000 0.00000 -0.00167 -0.00190 2.95485 D3 1.12589 -0.00022 0.00000 0.00262 0.00243 1.12832 D4 2.85582 0.00009 0.00000 -0.00149 -0.00134 2.85448 D5 0.09187 -0.00004 0.00000 0.00139 0.00129 0.09316 D6 -1.73899 -0.00026 0.00000 0.00568 0.00563 -1.73337 D7 0.10166 -0.00011 0.00000 -0.00091 -0.00076 0.10091 D8 -2.81903 -0.00017 0.00000 -0.00298 -0.00287 -2.82191 D9 2.96669 -0.00007 0.00000 -0.00383 -0.00381 2.96288 D10 0.04599 -0.00012 0.00000 -0.00590 -0.00592 0.04007 D11 2.43233 0.00011 0.00000 0.02227 0.02153 2.45386 D12 -1.85348 0.00022 0.00000 0.02266 0.02253 -1.83095 D13 0.26179 0.00020 0.00000 0.01495 0.01480 0.27658 D14 -1.07336 0.00024 0.00000 0.01979 0.01925 -1.05411 D15 0.92401 0.00036 0.00000 0.02018 0.02025 0.94426 D16 3.03928 0.00033 0.00000 0.01248 0.01252 3.05180 D17 0.71048 0.00001 0.00000 0.02052 0.01984 0.73031 D18 2.70785 0.00013 0.00000 0.02091 0.02083 2.72868 D19 -1.46007 0.00010 0.00000 0.01320 0.01310 -1.44697 D20 -1.25409 0.00071 0.00000 -0.02621 -0.02633 -1.28042 D21 1.00151 0.00049 0.00000 -0.02704 -0.02706 0.97445 D22 3.03968 0.00031 0.00000 -0.02316 -0.02326 3.01642 D23 0.88205 0.00070 0.00000 -0.02713 -0.02741 0.85464 D24 3.13764 0.00049 0.00000 -0.02796 -0.02814 3.10951 D25 -1.10737 0.00030 0.00000 -0.02408 -0.02434 -1.13171 D26 2.91363 0.00060 0.00000 -0.02613 -0.02628 2.88735 D27 -1.11396 0.00039 0.00000 -0.02697 -0.02701 -1.14096 D28 0.92421 0.00021 0.00000 -0.02308 -0.02321 0.90101 D29 0.62073 -0.00013 0.00000 -0.00189 -0.00192 0.61881 D30 -2.74443 -0.00007 0.00000 0.00033 0.00034 -2.74409 D31 -3.01862 -0.00009 0.00000 -0.00265 -0.00278 -3.02140 D32 -0.10060 -0.00002 0.00000 -0.00043 -0.00051 -0.10112 D33 -1.15816 -0.00012 0.00000 0.00922 0.00932 -1.14883 D34 1.75987 -0.00005 0.00000 0.01144 0.01158 1.77145 D35 -0.86750 0.00047 0.00000 0.01220 0.01195 -0.85555 D36 -3.06630 0.00044 0.00000 0.00721 0.00710 -3.05919 D37 1.19648 0.00038 0.00000 0.01505 0.01496 1.21143 D38 2.76101 0.00039 0.00000 0.01348 0.01326 2.77427 D39 0.56221 0.00036 0.00000 0.00848 0.00842 0.57063 D40 -1.45820 0.00030 0.00000 0.01633 0.01627 -1.44193 D41 0.95055 0.00060 0.00000 0.01367 0.01335 0.96389 D42 -1.24825 0.00057 0.00000 0.00868 0.00850 -1.23975 D43 3.01453 0.00051 0.00000 0.01652 0.01635 3.03088 D44 -1.50328 0.00035 0.00000 -0.02819 -0.02837 -1.53166 D45 0.72827 0.00042 0.00000 -0.02986 -0.03008 0.69818 D46 2.77481 0.00027 0.00000 -0.03152 -0.03210 2.74271 D47 2.70620 0.00021 0.00000 -0.03001 -0.03011 2.67609 D48 -1.34544 0.00028 0.00000 -0.03169 -0.03182 -1.37725 D49 0.70110 0.00014 0.00000 -0.03334 -0.03383 0.66727 D50 0.63001 0.00038 0.00000 -0.02686 -0.02681 0.60320 D51 2.86157 0.00045 0.00000 -0.02853 -0.02852 2.83304 D52 -1.37508 0.00031 0.00000 -0.03019 -0.03054 -1.40562 D53 -1.46772 0.00005 0.00000 0.07781 0.07815 -1.38957 D54 2.77369 0.00003 0.00000 0.08245 0.08248 2.85617 D55 0.69852 -0.00003 0.00000 0.08127 0.08148 0.78000 D56 0.40668 -0.00045 0.00000 -0.01691 -0.01663 0.39005 D57 2.60340 -0.00024 0.00000 -0.01771 -0.01771 2.58569 D58 -1.63409 -0.00039 0.00000 -0.02197 -0.02197 -1.65606 D59 -1.73076 -0.00050 0.00000 -0.01320 -0.01310 -1.74386 D60 0.46596 -0.00029 0.00000 -0.01401 -0.01417 0.45178 D61 2.51165 -0.00045 0.00000 -0.01826 -0.01843 2.49322 D62 2.52013 -0.00055 0.00000 -0.02237 -0.02213 2.49800 D63 -1.56634 -0.00035 0.00000 -0.02318 -0.02321 -1.58955 D64 0.47936 -0.00050 0.00000 -0.02744 -0.02746 0.45189 D65 -0.82276 -0.00007 0.00000 -0.06255 -0.06224 -0.88500 D66 0.67715 -0.00028 0.00000 -0.11563 -0.11505 0.56211 D67 1.63606 -0.00002 0.00000 0.00143 0.00083 1.63690 D68 -0.55977 -0.00021 0.00000 -0.00143 -0.00185 -0.56162 D69 -2.62761 0.00000 0.00000 -0.00063 -0.00105 -2.62866 D70 0.52417 0.00006 0.00000 0.01073 0.01145 0.53561 D71 -1.05821 -0.00026 0.00000 -0.00451 -0.00482 -1.06303 D72 0.28961 -0.00078 0.00000 0.02821 0.02832 0.31794 D73 -1.48928 -0.00060 0.00000 0.02250 0.02259 -1.46669 D74 2.17081 -0.00066 0.00000 0.02249 0.02255 2.19335 D75 2.00198 -0.00047 0.00000 0.02490 0.02497 2.02694 D76 0.22308 -0.00029 0.00000 0.01920 0.01924 0.24232 D77 -2.40002 -0.00035 0.00000 0.01919 0.01919 -2.38083 D78 -1.78914 -0.00038 0.00000 0.02021 0.02019 -1.76895 D79 2.71515 -0.00020 0.00000 0.01451 0.01445 2.72961 D80 0.09205 -0.00026 0.00000 0.01450 0.01441 0.10646 D81 -2.29979 0.00040 0.00000 -0.04923 -0.04874 -2.34853 D82 2.32447 0.00032 0.00000 -0.05285 -0.05278 2.27170 D83 -0.25895 0.00026 0.00000 -0.04771 -0.04745 -0.30639 D84 2.02856 0.00043 0.00000 0.01608 0.01591 2.04448 D85 0.11146 0.00029 0.00000 0.02480 0.02488 0.13635 D86 -2.57790 0.00027 0.00000 0.02614 0.02612 -2.55179 D87 3.00263 -0.00018 0.00000 0.03213 0.03155 3.03418 D88 -2.59368 0.00010 0.00000 0.00903 0.00963 -2.58405 D89 0.89828 0.00024 0.00000 0.03060 0.03023 0.92851 D90 1.58515 0.00052 0.00000 0.00750 0.00832 1.59347 D91 -1.14708 -0.00007 0.00000 0.03311 0.03315 -1.11393 D92 -0.46020 0.00020 0.00000 0.01001 0.01123 -0.44897 D93 1.82176 -0.00014 0.00000 -0.06255 -0.06269 1.75906 D94 -2.34210 -0.00065 0.00000 -0.06159 -0.06198 -2.40407 D95 -0.27120 -0.00010 0.00000 -0.05429 -0.05427 -0.32548 D96 -1.75094 -0.00009 0.00000 0.06916 0.06916 -1.68178 D97 2.39813 -0.00022 0.00000 0.06686 0.06636 2.46449 D98 0.32683 0.00003 0.00000 0.06268 0.06246 0.38928 Item Value Threshold Converged? Maximum Force 0.001630 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.154193 0.001800 NO RMS Displacement 0.024109 0.001200 NO Predicted change in Energy= 1.195360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173966 1.170166 0.023012 2 6 0 0.742580 1.740825 0.896482 3 6 0 0.605815 -0.975182 0.752585 4 6 0 -0.201953 -0.234055 -0.099052 5 1 0 -0.660303 1.787154 -0.730439 6 1 0 -0.676116 -0.694212 -0.963598 7 6 0 1.166897 1.045499 2.169659 8 1 0 2.245752 1.210977 2.309603 9 1 0 0.678976 1.532784 3.024748 10 6 0 0.790543 -0.453517 2.161341 11 1 0 1.501182 -1.057597 2.716413 12 1 0 -0.176932 -0.574904 2.670634 13 1 0 0.689120 -2.050373 0.605198 14 1 0 0.900899 2.818154 0.876139 15 6 0 2.697190 -0.315332 0.009416 16 1 0 2.610521 -1.122316 -0.701251 17 6 0 2.629111 1.046063 -0.252727 18 1 0 2.279551 1.524549 -1.152309 19 6 0 4.448700 0.687906 1.019479 20 1 0 5.359232 0.564678 0.406106 21 1 0 4.710235 0.956787 2.050546 22 8 0 3.629360 1.710371 0.447984 23 8 0 3.677476 -0.505369 1.009295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388761 0.000000 3 C 2.396425 2.723253 0.000000 4 C 1.409794 2.404867 1.388181 0.000000 5 H 1.088525 2.148744 3.381260 2.166569 0.000000 6 H 2.168285 3.376686 2.160458 1.088124 2.492347 7 C 2.534077 1.511457 2.531020 2.942458 3.507033 8 H 3.329445 2.130065 3.145313 3.725722 4.244879 9 H 3.141563 2.139356 3.384962 3.695387 3.994972 10 C 2.852906 2.533240 1.513556 2.478425 3.935474 11 H 3.876010 3.423272 2.159883 3.392011 4.964415 12 H 3.170990 3.058712 2.109935 2.790693 4.168964 13 H 3.384631 3.802747 1.088438 2.142193 4.281528 14 H 2.144533 1.089089 3.806801 3.388696 2.466051 15 C 3.232712 2.972401 2.315502 2.902310 4.029962 16 H 3.678777 3.773530 2.480753 3.010260 4.377689 17 C 2.819339 2.315680 3.031470 3.110827 3.405535 18 H 2.743486 2.570330 3.560712 3.218680 2.981556 19 C 4.753374 3.854749 4.195814 4.871314 5.511123 20 H 5.579396 4.789287 5.008612 5.640917 6.246679 21 H 5.292621 4.205813 4.718418 5.492583 6.104594 22 O 3.864933 2.921570 4.055465 4.331166 4.449245 23 O 4.314369 3.697530 3.117968 4.043763 5.205638 6 7 8 9 10 6 H 0.000000 7 C 4.029962 0.000000 8 H 4.783400 1.100408 0.000000 9 H 4.764734 1.098495 1.752078 0.000000 10 C 3.460386 1.545561 2.215887 2.168711 0.000000 11 H 4.291289 2.198568 2.422047 2.735172 1.085369 12 H 3.670295 2.163922 3.031355 2.302243 1.100056 13 H 2.482774 3.501461 3.995561 4.323579 2.231999 14 H 4.267121 2.210487 2.538989 2.513552 3.516781 15 C 3.531219 2.976627 2.797191 4.071971 2.878399 16 H 3.324768 3.876287 3.826560 4.966235 3.457463 17 C 3.802423 2.829492 2.596093 3.844706 3.384789 18 H 3.700606 3.535952 3.476249 4.473222 4.136444 19 C 5.666268 3.495857 2.605956 4.352671 3.998601 20 H 6.315562 4.573509 3.706044 5.449708 4.999049 21 H 6.389338 3.546449 2.491063 4.187110 4.167159 22 O 5.129494 3.077327 2.372633 3.921226 3.959404 23 O 4.783486 3.170906 2.585823 4.148147 3.108743 11 12 13 14 15 11 H 0.000000 12 H 1.746756 0.000000 13 H 2.470279 2.681992 0.000000 14 H 4.332250 3.986825 4.880657 0.000000 15 C 3.051102 3.925562 2.719866 3.714378 0.000000 16 H 3.593779 4.408987 2.501975 4.575835 1.078788 17 C 3.809646 4.364339 3.753334 2.720544 1.388075 18 H 4.715967 5.005687 4.289332 2.772850 2.215670 19 C 3.822856 5.071240 4.669501 4.140700 2.257100 20 H 4.780570 6.088994 5.356125 5.017551 2.831651 21 H 3.846965 5.158971 5.225075 4.399427 3.136375 22 O 4.163719 4.964928 4.776287 2.975735 2.272609 23 O 2.820543 4.197779 3.388304 4.332772 1.413093 16 17 18 19 20 16 H 0.000000 17 C 2.214359 0.000000 18 H 2.705345 1.077214 0.000000 19 C 3.101083 2.248930 3.181484 0.000000 20 H 3.409927 2.849448 3.582520 1.104754 0.000000 21 H 4.037803 3.105497 4.060648 1.097177 1.810837 22 O 3.222249 1.390251 2.101774 1.429461 2.075290 23 O 2.108314 2.258032 3.278307 1.420843 2.082580 21 22 23 21 H 0.000000 22 O 2.074701 0.000000 23 O 2.070916 2.286238 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 1.965258 -1.140243 -0.358695 2 6 0 0.991952 -1.267399 0.623733 3 6 0 1.419469 1.190653 -0.467740 4 6 0 2.143860 0.117887 -0.969213 5 1 0 2.383299 -2.030576 -0.824995 6 1 0 2.665472 0.189772 -1.921456 7 6 0 0.643487 -0.125215 1.550280 8 1 0 -0.447026 -0.121259 1.697456 9 1 0 1.075503 -0.321792 2.540941 10 6 0 1.178509 1.226718 1.026077 11 1 0 0.536262 2.056750 1.302829 12 1 0 2.152943 1.424377 1.496749 13 1 0 1.452144 2.145225 -0.989683 14 1 0 0.718977 -2.259610 0.980269 15 6 0 -0.729929 0.521706 -1.010097 16 1 0 -0.556507 1.009344 -1.956626 17 6 0 -0.808062 -0.843204 -0.769961 18 1 0 -0.511010 -1.643306 -1.427218 19 6 0 -2.579919 0.124823 0.220561 20 1 0 -3.471395 0.111605 -0.431800 21 1 0 -2.869765 0.268743 1.268929 22 8 0 -1.874472 -1.110578 0.080968 23 8 0 -1.685109 1.152624 -0.181601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9658217 0.9963911 0.9269153 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 650.1696410915 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= 0.999900 0.013924 0.000168 0.002443 Ang= 1.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.483623382 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000557723 -0.000339381 0.000542703 2 6 -0.004613935 0.001036899 -0.001238579 3 6 -0.003197492 -0.000069214 -0.000933945 4 6 0.001118314 -0.000007504 -0.000094413 5 1 -0.000022637 0.000026471 0.000033453 6 1 0.000001999 0.000028272 0.000050204 7 6 0.003167047 0.002028709 0.000986513 8 1 -0.003896951 -0.001281647 0.002288757 9 1 -0.000082076 0.000501606 -0.000482940 10 6 -0.003277182 0.002007873 -0.001306742 11 1 0.006351985 -0.001165308 0.002204528 12 1 0.000174254 -0.000298040 0.000360630 13 1 -0.000064562 -0.000092567 0.000555979 14 1 0.000090298 -0.000011787 -0.000707884 15 6 0.004367666 0.000282873 -0.000064196 16 1 -0.000808612 0.000075347 0.000074025 17 6 0.003676711 -0.001750240 0.000918977 18 1 0.000950642 0.000657697 0.000035721 19 6 -0.003101827 -0.001669820 -0.000246863 20 1 -0.000118365 0.000070198 0.000115238 21 1 -0.001335360 -0.001002981 -0.002392827 22 8 -0.000109838 0.000554025 0.001950372 23 8 0.000172197 0.000418518 -0.002648712 ------------------------------------------------------------------- Cartesian Forces: Max 0.006351985 RMS 0.001743468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004950454 RMS 0.000759381 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00236 0.00045 0.00287 0.00747 0.01281 Eigenvalues --- 0.01394 0.01402 0.01483 0.01563 0.01636 Eigenvalues --- 0.01853 0.02084 0.02111 0.02177 0.02451 Eigenvalues --- 0.03042 0.03277 0.03342 0.03699 0.04156 Eigenvalues --- 0.04359 0.04544 0.04855 0.05157 0.05230 Eigenvalues --- 0.05693 0.05848 0.06254 0.06958 0.07213 Eigenvalues --- 0.08851 0.09192 0.10960 0.11815 0.12007 Eigenvalues --- 0.12321 0.15155 0.16102 0.17688 0.18778 Eigenvalues --- 0.23027 0.23851 0.26367 0.26981 0.28660 Eigenvalues --- 0.29613 0.29742 0.32094 0.32440 0.32866 Eigenvalues --- 0.34255 0.35295 0.35301 0.35462 0.35481 Eigenvalues --- 0.36223 0.38190 0.38351 0.41140 0.41151 Eigenvalues --- 0.435381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A25 D94 D95 D93 1 0.56913 -0.18610 -0.16605 -0.16083 -0.16066 D84 D98 D96 D60 A32 1 0.15218 0.13569 0.13542 -0.13101 0.12699 RFO step: Lambda0=2.390079063D-03 Lambda=-1.90937704D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.02295767 RMS(Int)= 0.00287506 Iteration 2 RMS(Cart)= 0.00268107 RMS(Int)= 0.00028482 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00028470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028470 Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00001477 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00001581 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62438 -0.00081 0.00000 0.00054 0.00059 2.62497 R2 2.66412 -0.00008 0.00000 -0.00011 0.00007 2.66419 R3 2.05701 0.00000 0.00000 -0.00002 -0.00002 2.05700 R4 2.85624 0.00166 0.00000 0.00208 0.00180 2.85804 R5 2.05808 0.00001 0.00000 -0.00007 -0.00007 2.05801 R6 4.37600 0.00244 0.00000 0.00000 0.00000 4.37600 R7 2.62328 -0.00049 0.00000 0.00000 0.00012 2.62340 R8 2.86021 0.00154 0.00000 -0.00133 -0.00137 2.85884 R9 2.05685 0.00001 0.00000 -0.00007 -0.00007 2.05678 R10 4.37567 0.00240 0.00000 0.00000 0.00000 4.37567 R11 2.05626 -0.00005 0.00000 -0.00002 -0.00002 2.05623 R12 2.07947 -0.00237 0.00000 0.00091 0.00075 2.08022 R13 2.07585 -0.00012 0.00000 -0.00002 -0.00002 2.07584 R14 2.92069 0.00082 0.00000 -0.00120 -0.00147 2.91921 R15 4.70743 0.00164 0.00000 -0.24021 -0.24033 4.46710 R16 2.05105 0.00495 0.00000 -0.00213 -0.00253 2.04852 R17 2.07880 0.00005 0.00000 0.00004 0.00004 2.07884 R18 7.26971 -0.00287 0.00000 -0.15364 -0.15369 7.11602 R19 2.03861 -0.00004 0.00000 -0.00039 -0.00039 2.03823 R20 2.62308 -0.00038 0.00000 -0.00097 -0.00094 2.62214 R21 2.67036 -0.00299 0.00000 -0.00469 -0.00429 2.66607 R22 2.03564 -0.00005 0.00000 -0.00006 -0.00006 2.03558 R23 2.62719 -0.00105 0.00000 -0.00190 -0.00184 2.62535 R24 2.08768 -0.00017 0.00000 -0.00158 -0.00158 2.08610 R25 2.07336 -0.00137 0.00000 0.00181 0.00207 2.07544 R26 2.70129 -0.00130 0.00000 -0.00039 -0.00039 2.70090 R27 2.68500 -0.00155 0.00000 0.00485 0.00492 2.68992 A1 2.06786 0.00007 0.00000 0.00032 0.00025 2.06811 A2 2.09129 -0.00003 0.00000 -0.00049 -0.00044 2.09084 A3 2.08952 -0.00005 0.00000 0.00004 0.00007 2.08959 A4 2.12474 0.00029 0.00000 -0.00101 -0.00100 2.12374 A5 2.08365 -0.00001 0.00000 -0.00030 -0.00025 2.08340 A6 1.67322 0.00028 0.00000 0.00051 0.00056 1.67378 A7 2.01528 -0.00015 0.00000 0.00046 0.00042 2.01570 A8 1.62212 -0.00055 0.00000 0.00088 0.00071 1.62284 A9 1.74070 -0.00010 0.00000 0.00092 0.00097 1.74167 A10 2.04657 0.00015 0.00000 -0.00095 -0.00105 2.04552 A11 2.08156 0.00008 0.00000 0.00094 0.00099 2.08255 A12 1.74825 0.00005 0.00000 0.00014 0.00026 1.74851 A13 2.04560 -0.00016 0.00000 -0.00041 -0.00035 2.04525 A14 1.66120 -0.00003 0.00000 -0.00014 -0.00022 1.66097 A15 1.74052 -0.00016 0.00000 0.00076 0.00071 1.74123 A16 2.05681 0.00041 0.00000 -0.00076 -0.00076 2.05605 A17 2.09285 -0.00018 0.00000 0.00036 0.00037 2.09322 A18 2.11207 -0.00021 0.00000 0.00068 0.00067 2.11274 A19 1.88934 0.00008 0.00000 0.00254 0.00242 1.89176 A20 1.90386 -0.00003 0.00000 0.00224 0.00223 1.90609 A21 1.95335 -0.00031 0.00000 -0.00133 -0.00123 1.95212 A22 1.84395 0.00000 0.00000 0.00080 0.00087 1.84482 A23 1.96630 0.00000 0.00000 -0.00363 -0.00367 1.96262 A24 1.90315 0.00028 0.00000 -0.00031 -0.00034 1.90280 A25 2.79750 -0.00103 0.00000 0.03229 0.03208 2.82958 A26 1.94874 -0.00029 0.00000 0.00049 0.00054 1.94928 A27 1.94345 0.00008 0.00000 0.00251 0.00233 1.94577 A28 1.86037 0.00023 0.00000 -0.00083 -0.00064 1.85973 A29 1.95802 0.00009 0.00000 -0.00189 -0.00191 1.95611 A30 1.89514 -0.00017 0.00000 -0.00003 -0.00017 1.89497 A31 1.85214 0.00008 0.00000 -0.00031 -0.00020 1.85194 A32 1.73779 -0.00075 0.00000 -0.01423 -0.01492 1.72287 A33 1.49643 0.00030 0.00000 -0.00406 -0.00396 1.49247 A34 1.87110 -0.00037 0.00000 0.00190 0.00174 1.87283 A35 1.94029 0.00001 0.00000 0.00496 0.00543 1.94572 A36 2.22096 0.00002 0.00000 -0.00157 -0.00153 2.21943 A37 2.00563 -0.00020 0.00000 -0.00332 -0.00324 2.00240 A38 1.87502 0.00020 0.00000 0.00298 0.00263 1.87765 A39 1.81367 0.00041 0.00000 -0.00315 -0.00298 1.81069 A40 1.58760 -0.00049 0.00000 0.00457 0.00442 1.59202 A41 1.76465 -0.00001 0.00000 0.00814 0.00827 1.77293 A42 2.22595 -0.00016 0.00000 -0.00148 -0.00141 2.22454 A43 1.91577 0.00043 0.00000 0.00253 0.00212 1.91789 A44 2.02877 -0.00023 0.00000 -0.00574 -0.00550 2.02327 A45 1.93118 -0.00017 0.00000 -0.00196 -0.00211 1.92907 A46 1.90734 -0.00009 0.00000 0.00288 0.00281 1.91015 A47 1.92806 -0.00032 0.00000 -0.00236 -0.00184 1.92622 A48 1.91457 -0.00118 0.00000 -0.00415 -0.00342 1.91115 A49 1.91977 0.00046 0.00000 0.00086 0.00092 1.92069 A50 1.86161 0.00133 0.00000 0.00495 0.00384 1.86545 A51 0.66024 0.00099 0.00000 0.01214 0.01225 0.67249 A52 1.45746 0.00075 0.00000 0.05766 0.05749 1.51496 A53 1.40554 0.00078 0.00000 0.04977 0.04932 1.45485 A54 1.84638 -0.00155 0.00000 0.01266 0.01115 1.85753 A55 1.84281 -0.00048 0.00000 0.01501 0.01347 1.85629 D1 -0.56702 0.00014 0.00000 -0.00222 -0.00216 -0.56918 D2 2.95485 -0.00022 0.00000 0.00029 0.00028 2.95512 D3 1.12832 -0.00027 0.00000 -0.00103 -0.00114 1.12718 D4 2.85448 0.00017 0.00000 -0.00175 -0.00168 2.85279 D5 0.09316 -0.00019 0.00000 0.00076 0.00075 0.09391 D6 -1.73337 -0.00025 0.00000 -0.00056 -0.00066 -1.73403 D7 0.10091 -0.00004 0.00000 0.00320 0.00318 0.10408 D8 -2.82191 -0.00010 0.00000 0.00172 0.00169 -2.82022 D9 2.96288 -0.00006 0.00000 0.00264 0.00262 2.96550 D10 0.04007 -0.00012 0.00000 0.00116 0.00113 0.04120 D11 2.45386 -0.00032 0.00000 -0.00566 -0.00578 2.44808 D12 -1.83095 -0.00029 0.00000 -0.00221 -0.00229 -1.83324 D13 0.27658 -0.00017 0.00000 -0.00195 -0.00201 0.27458 D14 -1.05411 0.00005 0.00000 -0.00822 -0.00825 -1.06236 D15 0.94426 0.00008 0.00000 -0.00477 -0.00476 0.93950 D16 3.05180 0.00021 0.00000 -0.00450 -0.00447 3.04733 D17 0.73031 -0.00035 0.00000 -0.00667 -0.00675 0.72356 D18 2.72868 -0.00032 0.00000 -0.00323 -0.00326 2.72542 D19 -1.44697 -0.00020 0.00000 -0.00296 -0.00297 -1.44994 D20 -1.28042 0.00073 0.00000 -0.00387 -0.00389 -1.28431 D21 0.97445 0.00049 0.00000 -0.00462 -0.00457 0.96988 D22 3.01642 0.00013 0.00000 -0.00849 -0.00817 3.00825 D23 0.85464 0.00097 0.00000 -0.00470 -0.00472 0.84992 D24 3.10951 0.00073 0.00000 -0.00544 -0.00540 3.10410 D25 -1.13171 0.00038 0.00000 -0.00931 -0.00900 -1.14071 D26 2.88735 0.00069 0.00000 -0.00390 -0.00400 2.88335 D27 -1.14096 0.00045 0.00000 -0.00464 -0.00468 -1.14565 D28 0.90101 0.00009 0.00000 -0.00852 -0.00828 0.89273 D29 0.61881 -0.00014 0.00000 0.00001 -0.00005 0.61876 D30 -2.74409 -0.00007 0.00000 0.00146 0.00141 -2.74268 D31 -3.02140 -0.00003 0.00000 -0.00098 -0.00102 -3.02242 D32 -0.10112 0.00003 0.00000 0.00046 0.00044 -0.10067 D33 -1.14883 -0.00017 0.00000 0.00036 0.00036 -1.14848 D34 1.77145 -0.00010 0.00000 0.00181 0.00182 1.77327 D35 -0.85555 0.00044 0.00000 -0.00470 -0.00470 -0.86026 D36 -3.05919 0.00048 0.00000 -0.00453 -0.00441 -3.06360 D37 1.21143 0.00021 0.00000 -0.00497 -0.00500 1.20644 D38 2.77427 0.00027 0.00000 -0.00412 -0.00415 2.77012 D39 0.57063 0.00032 0.00000 -0.00395 -0.00386 0.56677 D40 -1.44193 0.00005 0.00000 -0.00440 -0.00445 -1.44638 D41 0.96389 0.00051 0.00000 -0.00483 -0.00477 0.95913 D42 -1.23975 0.00055 0.00000 -0.00466 -0.00447 -1.24422 D43 3.03088 0.00028 0.00000 -0.00510 -0.00506 3.02582 D44 -1.53166 0.00021 0.00000 -0.00238 -0.00242 -1.53407 D45 0.69818 0.00028 0.00000 -0.00512 -0.00511 0.69308 D46 2.74271 0.00030 0.00000 0.00230 0.00211 2.74482 D47 2.67609 0.00006 0.00000 -0.00139 -0.00133 2.67476 D48 -1.37725 0.00012 0.00000 -0.00413 -0.00402 -1.38127 D49 0.66727 0.00015 0.00000 0.00329 0.00320 0.67047 D50 0.60320 0.00026 0.00000 -0.00109 -0.00105 0.60215 D51 2.83304 0.00032 0.00000 -0.00382 -0.00374 2.82930 D52 -1.40562 0.00035 0.00000 0.00359 0.00347 -1.40215 D53 -1.38957 0.00038 0.00000 -0.01662 -0.01665 -1.40622 D54 2.85617 0.00038 0.00000 -0.02084 -0.02085 2.83532 D55 0.78000 0.00004 0.00000 -0.01896 -0.01897 0.76103 D56 0.39005 -0.00024 0.00000 0.00483 0.00493 0.39498 D57 2.58569 -0.00029 0.00000 0.00708 0.00696 2.59265 D58 -1.65606 -0.00025 0.00000 0.00558 0.00550 -1.65056 D59 -1.74386 -0.00011 0.00000 0.00519 0.00538 -1.73848 D60 0.45178 -0.00016 0.00000 0.00744 0.00741 0.45919 D61 2.49322 -0.00012 0.00000 0.00594 0.00594 2.49917 D62 2.49800 -0.00029 0.00000 0.00658 0.00671 2.50471 D63 -1.58955 -0.00034 0.00000 0.00883 0.00875 -1.58080 D64 0.45189 -0.00030 0.00000 0.00733 0.00728 0.45917 D65 -0.88500 -0.00045 0.00000 0.00770 0.00770 -0.87730 D66 0.56211 -0.00009 0.00000 0.01543 0.01533 0.57743 D67 1.63690 -0.00076 0.00000 0.02440 0.02383 1.66073 D68 -0.56162 -0.00050 0.00000 0.02324 0.02277 -0.53886 D69 -2.62866 -0.00040 0.00000 0.02451 0.02414 -2.60452 D70 0.53561 0.00009 0.00000 -0.02244 -0.02211 0.51350 D71 -1.06303 0.00007 0.00000 -0.05037 -0.05035 -1.11338 D72 0.31794 -0.00077 0.00000 0.00516 0.00514 0.32308 D73 -1.46669 -0.00039 0.00000 0.00235 0.00236 -1.46433 D74 2.19335 -0.00044 0.00000 0.01384 0.01390 2.20725 D75 2.02694 -0.00067 0.00000 0.00067 0.00067 2.02762 D76 0.24232 -0.00029 0.00000 -0.00214 -0.00211 0.24021 D77 -2.38083 -0.00034 0.00000 0.00934 0.00942 -2.37140 D78 -1.76895 -0.00069 0.00000 -0.00328 -0.00362 -1.77257 D79 2.72961 -0.00031 0.00000 -0.00609 -0.00640 2.72321 D80 0.10646 -0.00036 0.00000 0.00540 0.00513 0.11160 D81 -2.34853 0.00059 0.00000 0.04337 0.04393 -2.30460 D82 2.27170 0.00032 0.00000 0.04712 0.04731 2.31900 D83 -0.30639 0.00027 0.00000 0.05015 0.05063 -0.25577 D84 2.04448 0.00095 0.00000 -0.05738 -0.05736 1.98711 D85 0.13635 0.00036 0.00000 -0.05838 -0.05850 0.07784 D86 -2.55179 0.00032 0.00000 -0.04939 -0.04947 -2.60125 D87 3.03418 -0.00065 0.00000 0.01075 0.01053 3.04471 D88 -2.58405 0.00028 0.00000 0.01726 0.01804 -2.56600 D89 0.92851 0.00034 0.00000 0.01112 0.01059 0.93910 D90 1.59347 0.00126 0.00000 0.01762 0.01811 1.61158 D91 -1.11393 -0.00085 0.00000 0.00704 0.00742 -1.10651 D92 -0.44897 0.00008 0.00000 0.01355 0.01494 -0.43403 D93 1.75906 -0.00002 0.00000 0.09203 0.09190 1.85097 D94 -2.40407 -0.00102 0.00000 0.08883 0.08892 -2.31515 D95 -0.32548 -0.00035 0.00000 0.09045 0.09036 -0.23512 D96 -1.68178 -0.00016 0.00000 -0.09197 -0.09168 -1.77345 D97 2.46449 -0.00005 0.00000 -0.08850 -0.08841 2.37608 D98 0.38928 0.00034 0.00000 -0.08688 -0.08706 0.30223 Item Value Threshold Converged? Maximum Force 0.004902 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.181593 0.001800 NO RMS Displacement 0.024206 0.001200 NO Predicted change in Energy= 1.516356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174819 1.172418 0.031548 2 6 0 0.753178 1.739698 0.895571 3 6 0 0.605034 -0.975494 0.751917 4 6 0 -0.207903 -0.231560 -0.092426 5 1 0 -0.667570 1.791972 -0.715591 6 1 0 -0.691585 -0.689391 -0.952909 7 6 0 1.187492 1.041140 2.164733 8 1 0 2.269835 1.195477 2.293143 9 1 0 0.713221 1.529757 3.026702 10 6 0 0.801527 -0.454635 2.158601 11 1 0 1.510609 -1.060653 2.710933 12 1 0 -0.164014 -0.569486 2.673098 13 1 0 0.684474 -2.050901 0.604257 14 1 0 0.913527 2.816682 0.874953 15 6 0 2.692123 -0.319675 -0.006708 16 1 0 2.595344 -1.128040 -0.714182 17 6 0 2.625658 1.040359 -0.273665 18 1 0 2.269684 1.514843 -1.172817 19 6 0 4.432045 0.696872 1.035916 20 1 0 5.386900 0.584328 0.493498 21 1 0 4.614140 0.977160 2.082093 22 8 0 3.641085 1.704896 0.402643 23 8 0 3.683885 -0.512714 0.977955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389072 0.000000 3 C 2.395961 2.723022 0.000000 4 C 1.409830 2.405343 1.388243 0.000000 5 H 1.088516 2.148744 3.381119 2.166636 0.000000 6 H 2.168533 3.377083 2.160904 1.088112 2.492801 7 C 2.534484 1.512411 2.530241 2.943070 3.507317 8 H 3.330417 2.132987 3.140072 3.723783 4.246956 9 H 3.144400 2.141820 3.385650 3.698603 3.997511 10 C 2.850422 2.532327 1.512833 2.477061 3.932743 11 H 3.873807 3.422164 2.159875 3.391091 4.962157 12 H 3.164196 3.055025 2.108842 2.786439 4.160921 13 H 3.384696 3.802398 1.088400 2.142826 4.282253 14 H 2.144629 1.089050 3.806692 3.388983 2.465711 15 C 3.232207 2.968945 2.315503 2.902630 4.031018 16 H 3.677231 3.769457 2.476702 3.008064 4.378708 17 C 2.820154 2.315679 3.032888 3.111221 3.406695 18 H 2.746514 2.574602 3.560539 3.218013 2.985518 19 C 4.738997 3.826389 4.186106 4.864593 5.502099 20 H 5.611771 4.792487 5.036475 5.684260 6.291018 21 H 5.213155 4.110514 4.653510 5.426014 6.032198 22 O 3.870706 2.929880 4.064984 4.337011 4.452251 23 O 4.315663 3.697187 3.121631 4.046081 5.207190 6 7 8 9 10 6 H 0.000000 7 C 4.030553 0.000000 8 H 4.781170 1.100807 0.000000 9 H 4.768165 1.098485 1.752969 0.000000 10 C 3.459188 1.544781 2.212894 2.167765 0.000000 11 H 4.290830 2.195512 2.416836 2.728692 1.084032 12 H 3.666147 2.163127 3.030360 2.302476 1.100077 13 H 2.484354 3.499833 3.988066 4.323213 2.231088 14 H 4.267319 2.211592 2.545415 2.515218 3.515936 15 C 3.532912 2.971681 2.786274 4.066697 2.877695 16 H 3.324651 3.869825 3.814275 4.959888 3.453134 17 C 3.802303 2.830921 2.595992 3.845693 3.387976 18 H 3.698124 3.540448 3.480642 4.478700 4.139163 19 C 5.668221 3.452517 2.550369 4.299603 3.970774 20 H 6.376711 4.542767 3.650797 5.399467 4.987751 21 H 6.335561 3.428241 2.363889 4.051521 4.073316 22 O 5.132461 3.092839 2.390361 3.935575 3.976186 23 O 4.785832 3.170943 2.578210 4.146552 3.115330 11 12 13 14 15 11 H 0.000000 12 H 1.745577 0.000000 13 H 2.470055 2.682280 0.000000 14 H 4.331404 3.982531 4.880482 0.000000 15 C 3.054602 3.924447 2.720492 3.711801 0.000000 16 H 3.593411 4.404510 2.498275 4.573259 1.078583 17 C 3.816466 4.365466 3.754309 2.721404 1.387579 18 H 4.721534 5.005834 4.287821 2.779804 2.214434 19 C 3.798601 5.040614 4.666998 4.110897 2.268867 20 H 4.759057 6.074093 5.391615 5.013979 2.886044 21 H 3.765638 5.056892 5.176429 4.305295 3.120739 22 O 4.185140 4.980619 4.784162 2.983072 2.273100 23 O 2.833122 4.205123 3.391480 4.332478 1.410821 16 17 18 19 20 16 H 0.000000 17 C 2.212901 0.000000 18 H 2.702079 1.077184 0.000000 19 C 3.125159 2.257437 3.197403 0.000000 20 H 3.490485 2.901889 3.655065 1.103917 0.000000 21 H 4.040613 3.083447 4.047223 1.098274 1.809726 22 O 3.219690 1.389278 2.097363 1.429254 2.076487 23 O 2.104014 2.257971 3.276701 1.423446 2.082898 21 22 23 21 H 0.000000 22 O 2.072918 0.000000 23 O 2.074661 2.291421 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 1.963603 -1.148213 -0.332830 2 6 0 0.980992 -1.259735 0.642649 3 6 0 1.424878 1.181864 -0.478250 4 6 0 2.149765 0.100484 -0.960302 5 1 0 2.384037 -2.046074 -0.782214 6 1 0 2.678765 0.157682 -1.909446 7 6 0 0.628406 -0.102893 1.550827 8 1 0 -0.464045 -0.087403 1.685309 9 1 0 1.048248 -0.286177 2.549230 10 6 0 1.175623 1.237813 1.012859 11 1 0 0.538258 2.073706 1.277764 12 1 0 2.149037 1.434192 1.486219 13 1 0 1.463205 2.129691 -1.011889 14 1 0 0.703780 -2.246318 1.011209 15 6 0 -0.723040 0.510657 -1.023670 16 1 0 -0.539957 0.987760 -1.973510 17 6 0 -0.806283 -0.851368 -0.772008 18 1 0 -0.506267 -1.657021 -1.421037 19 6 0 -2.561454 0.132768 0.251161 20 1 0 -3.499437 0.135204 -0.330916 21 1 0 -2.770861 0.277040 1.319589 22 8 0 -1.886839 -1.112845 0.061132 23 8 0 -1.685624 1.152777 -0.216497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9620435 0.9976772 0.9284921 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 650.2086890785 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= 0.999981 0.005921 0.001147 0.001169 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.483314514 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565261 -0.000312726 0.000535029 2 6 -0.004445796 0.001011524 -0.001212982 3 6 -0.003022780 -0.000095349 -0.001158730 4 6 0.001104235 0.000135807 -0.000070521 5 1 -0.000005648 0.000027915 0.000016653 6 1 0.000002213 0.000026647 0.000060010 7 6 0.003475597 0.002026088 0.000650107 8 1 -0.004618806 -0.000791251 0.002512911 9 1 -0.000031014 0.000607080 -0.000546681 10 6 -0.003985166 0.002391412 -0.001231397 11 1 0.006916594 -0.001920950 0.002515767 12 1 0.000169019 -0.000235483 0.000440192 13 1 -0.000087116 -0.000110292 0.000478518 14 1 0.000111615 -0.000002656 -0.000694826 15 6 0.004645871 0.000250606 -0.000127128 16 1 -0.000645922 0.000065781 0.000090756 17 6 0.003737531 -0.001635907 0.000728794 18 1 0.000846778 0.000628493 0.000043650 19 6 -0.003240841 -0.002180391 -0.000897276 20 1 -0.000031751 0.000250967 0.000055647 21 1 -0.000734655 -0.001554817 -0.002579831 22 8 -0.000871823 0.000679070 0.002275833 23 8 0.000146605 0.000738433 -0.001884493 ------------------------------------------------------------------- Cartesian Forces: Max 0.006916594 RMS 0.001860697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005840511 RMS 0.000825320 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 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00044 0.00107 0.00130 0.00746 0.01303 Eigenvalues --- 0.01394 0.01402 0.01479 0.01562 0.01633 Eigenvalues --- 0.01849 0.02087 0.02138 0.02183 0.02452 Eigenvalues --- 0.03072 0.03269 0.03342 0.03701 0.04147 Eigenvalues --- 0.04366 0.04553 0.04876 0.05160 0.05231 Eigenvalues --- 0.05710 0.05855 0.06237 0.06971 0.07220 Eigenvalues --- 0.08872 0.09207 0.10952 0.11814 0.12029 Eigenvalues --- 0.12313 0.15247 0.16173 0.17798 0.19061 Eigenvalues --- 0.23179 0.23897 0.26485 0.27238 0.28730 Eigenvalues --- 0.29907 0.30013 0.32115 0.32446 0.32872 Eigenvalues --- 0.34304 0.35298 0.35303 0.35463 0.35484 Eigenvalues --- 0.36254 0.38190 0.38353 0.41153 0.41178 Eigenvalues --- 0.435461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D60 D61 D63 D64 1 0.48095 0.22660 0.21773 0.20803 0.19915 D57 D59 D58 A25 D62 1 0.19491 0.18924 0.18603 0.18253 0.17066 RFO step: Lambda0=2.434106916D-03 Lambda=-2.43875902D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.04040004 RMS(Int)= 0.00302722 Iteration 2 RMS(Cart)= 0.00182179 RMS(Int)= 0.00066352 Iteration 3 RMS(Cart)= 0.00000879 RMS(Int)= 0.00066346 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066346 Iteration 1 RMS(Cart)= 0.00006485 RMS(Int)= 0.00002179 Iteration 2 RMS(Cart)= 0.00001175 RMS(Int)= 0.00002359 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00002475 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00002519 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62497 -0.00087 0.00000 -0.00085 -0.00064 2.62432 R2 2.66419 -0.00012 0.00000 -0.00097 -0.00046 2.66373 R3 2.05700 0.00001 0.00000 -0.00004 -0.00004 2.05696 R4 2.85804 0.00158 0.00000 0.00469 0.00427 2.86231 R5 2.05801 0.00003 0.00000 0.00018 0.00018 2.05819 R6 4.37600 0.00221 0.00000 0.00000 0.00000 4.37600 R7 2.62340 -0.00043 0.00000 -0.00380 -0.00351 2.61989 R8 2.85884 0.00174 0.00000 0.00495 0.00513 2.86397 R9 2.05678 0.00004 0.00000 -0.00039 -0.00039 2.05639 R10 4.37567 0.00243 0.00000 0.00000 0.00000 4.37566 R11 2.05623 -0.00006 0.00000 0.00005 0.00005 2.05628 R12 2.08022 -0.00266 0.00000 0.00264 0.00179 2.08202 R13 2.07584 -0.00015 0.00000 -0.00078 -0.00078 2.07506 R14 2.91921 0.00109 0.00000 -0.00852 -0.00942 2.90980 R15 4.46710 0.00204 0.00000 0.15364 0.15288 4.61998 R16 2.04852 0.00584 0.00000 -0.00126 -0.00069 2.04784 R17 2.07884 0.00008 0.00000 0.00069 0.00069 2.07953 R18 7.11602 -0.00286 0.00000 0.21124 0.21290 7.32893 R19 2.03823 -0.00005 0.00000 -0.00024 -0.00024 2.03798 R20 2.62214 -0.00031 0.00000 0.00121 0.00111 2.62326 R21 2.66607 -0.00290 0.00000 -0.00309 -0.00350 2.66257 R22 2.03558 -0.00004 0.00000 0.00023 0.00023 2.03582 R23 2.62535 -0.00143 0.00000 0.00080 0.00083 2.62619 R24 2.08610 -0.00008 0.00000 0.00152 0.00152 2.08762 R25 2.07544 -0.00146 0.00000 -0.00607 -0.00620 2.06924 R26 2.70090 -0.00111 0.00000 -0.00379 -0.00375 2.69715 R27 2.68992 -0.00190 0.00000 -0.00821 -0.00895 2.68098 A1 2.06811 0.00007 0.00000 0.00406 0.00372 2.07183 A2 2.09084 -0.00003 0.00000 -0.00268 -0.00249 2.08836 A3 2.08959 -0.00005 0.00000 -0.00059 -0.00044 2.08914 A4 2.12374 0.00034 0.00000 0.00693 0.00641 2.13015 A5 2.08340 -0.00004 0.00000 -0.00462 -0.00446 2.07895 A6 1.67378 0.00023 0.00000 0.00625 0.00669 1.68047 A7 2.01570 -0.00017 0.00000 0.00325 0.00349 2.01919 A8 1.62284 -0.00053 0.00000 -0.02237 -0.02298 1.59985 A9 1.74167 -0.00009 0.00000 0.00101 0.00118 1.74284 A10 2.04552 0.00011 0.00000 -0.01421 -0.01452 2.03100 A11 2.08255 0.00009 0.00000 0.00741 0.00737 2.08993 A12 1.74851 0.00004 0.00000 -0.01629 -0.01590 1.73261 A13 2.04525 -0.00015 0.00000 0.00448 0.00500 2.05025 A14 1.66097 0.00002 0.00000 0.02782 0.02702 1.68799 A15 1.74123 -0.00017 0.00000 -0.00628 -0.00623 1.73500 A16 2.05605 0.00046 0.00000 -0.00392 -0.00416 2.05189 A17 2.09322 -0.00020 0.00000 0.00097 0.00108 2.09430 A18 2.11274 -0.00024 0.00000 0.00325 0.00335 2.11609 A19 1.89176 0.00010 0.00000 0.00108 0.00261 1.89437 A20 1.90609 -0.00007 0.00000 0.01107 0.01121 1.91731 A21 1.95212 -0.00029 0.00000 -0.01501 -0.01552 1.93660 A22 1.84482 -0.00004 0.00000 0.00125 0.00113 1.84596 A23 1.96262 0.00000 0.00000 -0.00832 -0.01020 1.95242 A24 1.90280 0.00032 0.00000 0.01142 0.01212 1.91492 A25 2.82958 -0.00128 0.00000 0.05731 0.05588 2.88546 A26 1.94928 -0.00042 0.00000 0.00021 -0.00064 1.94864 A27 1.94577 -0.00006 0.00000 0.02242 0.02375 1.96952 A28 1.85973 0.00035 0.00000 -0.01429 -0.01450 1.84523 A29 1.95611 0.00027 0.00000 -0.01271 -0.01389 1.94223 A30 1.89497 -0.00021 0.00000 0.00315 0.00367 1.89864 A31 1.85194 0.00009 0.00000 0.00059 0.00113 1.85307 A32 1.72287 -0.00097 0.00000 -0.01352 -0.01615 1.70672 A33 1.49247 0.00038 0.00000 -0.00429 -0.00367 1.48880 A34 1.87283 -0.00054 0.00000 0.01111 0.01052 1.88336 A35 1.94572 0.00002 0.00000 -0.02809 -0.02813 1.91760 A36 2.21943 0.00000 0.00000 0.00226 0.00245 2.22188 A37 2.00240 -0.00025 0.00000 0.00966 0.00938 2.01178 A38 1.87765 0.00032 0.00000 0.00029 0.00021 1.87786 A39 1.81069 0.00057 0.00000 -0.00047 -0.00068 1.81001 A40 1.59202 -0.00059 0.00000 -0.00438 -0.00425 1.58777 A41 1.77293 -0.00012 0.00000 0.00011 0.00017 1.77310 A42 2.22454 -0.00011 0.00000 0.00739 0.00766 2.23220 A43 1.91789 0.00035 0.00000 -0.00471 -0.00540 1.91249 A44 2.02327 -0.00018 0.00000 0.00002 0.00047 2.02374 A45 1.92907 -0.00029 0.00000 0.00367 0.00372 1.93279 A46 1.91015 -0.00012 0.00000 -0.00169 -0.00173 1.90841 A47 1.92622 -0.00018 0.00000 -0.00241 -0.00188 1.92434 A48 1.91115 -0.00111 0.00000 0.00046 0.00146 1.91261 A49 1.92069 0.00029 0.00000 0.00189 0.00122 1.92190 A50 1.86545 0.00145 0.00000 -0.00214 -0.00303 1.86242 A51 0.67249 0.00126 0.00000 -0.03158 -0.03144 0.64105 A52 1.51496 0.00081 0.00000 -0.09108 -0.08930 1.42566 A53 1.45485 0.00087 0.00000 -0.01875 -0.02078 1.43408 A54 1.85753 -0.00156 0.00000 -0.00969 -0.01186 1.84567 A55 1.85629 -0.00067 0.00000 -0.01205 -0.01367 1.84262 D1 -0.56918 0.00011 0.00000 0.01777 0.01797 -0.55122 D2 2.95512 -0.00027 0.00000 0.00021 0.00030 2.95542 D3 1.12718 -0.00030 0.00000 -0.00360 -0.00399 1.12319 D4 2.85279 0.00018 0.00000 0.01468 0.01487 2.86767 D5 0.09391 -0.00021 0.00000 -0.00288 -0.00279 0.09112 D6 -1.73403 -0.00024 0.00000 -0.00669 -0.00708 -1.74111 D7 0.10408 -0.00003 0.00000 0.01137 0.01120 0.11528 D8 -2.82022 -0.00008 0.00000 0.00948 0.00946 -2.81076 D9 2.96550 -0.00008 0.00000 0.01411 0.01395 2.97945 D10 0.04120 -0.00014 0.00000 0.01222 0.01222 0.05342 D11 2.44808 -0.00032 0.00000 -0.08484 -0.08569 2.36239 D12 -1.83324 -0.00036 0.00000 -0.07696 -0.07693 -1.91017 D13 0.27458 -0.00019 0.00000 -0.06482 -0.06427 0.21031 D14 -1.06236 0.00007 0.00000 -0.06958 -0.07025 -1.13261 D15 0.93950 0.00003 0.00000 -0.06170 -0.06149 0.87801 D16 3.04733 0.00020 0.00000 -0.04956 -0.04884 2.99849 D17 0.72356 -0.00032 0.00000 -0.07912 -0.07989 0.64367 D18 2.72542 -0.00036 0.00000 -0.07123 -0.07113 2.65429 D19 -1.44994 -0.00019 0.00000 -0.05910 -0.05848 -1.50842 D20 -1.28431 0.00063 0.00000 0.03983 0.03981 -1.24450 D21 0.96988 0.00044 0.00000 0.04605 0.04632 1.01620 D22 3.00825 0.00009 0.00000 0.04504 0.04582 3.05407 D23 0.84992 0.00092 0.00000 0.04417 0.04358 0.89350 D24 3.10410 0.00074 0.00000 0.05040 0.05010 -3.12899 D25 -1.14071 0.00039 0.00000 0.04938 0.04959 -1.09112 D26 2.88335 0.00062 0.00000 0.04276 0.04240 2.92575 D27 -1.14565 0.00044 0.00000 0.04898 0.04891 -1.09674 D28 0.89273 0.00009 0.00000 0.04797 0.04840 0.94113 D29 0.61876 -0.00011 0.00000 0.00094 0.00068 0.61943 D30 -2.74268 -0.00004 0.00000 0.00255 0.00212 -2.74056 D31 -3.02242 -0.00004 0.00000 -0.00278 -0.00255 -3.02497 D32 -0.10067 0.00003 0.00000 -0.00118 -0.00110 -0.10177 D33 -1.14848 -0.00018 0.00000 -0.01815 -0.01769 -1.16617 D34 1.77327 -0.00012 0.00000 -0.01655 -0.01624 1.75703 D35 -0.86026 0.00043 0.00000 -0.05382 -0.05375 -0.91401 D36 -3.06360 0.00044 0.00000 -0.05462 -0.05344 -3.11704 D37 1.20644 0.00017 0.00000 -0.05865 -0.05847 1.14796 D38 2.77012 0.00030 0.00000 -0.05118 -0.05146 2.71865 D39 0.56677 0.00031 0.00000 -0.05198 -0.05115 0.51562 D40 -1.44638 0.00003 0.00000 -0.05600 -0.05619 -1.50256 D41 0.95913 0.00051 0.00000 -0.06028 -0.06057 0.89855 D42 -1.24422 0.00052 0.00000 -0.06109 -0.06026 -1.30448 D43 3.02582 0.00025 0.00000 -0.06511 -0.06530 2.96052 D44 -1.53407 0.00014 0.00000 0.04386 0.04376 -1.49031 D45 0.69308 0.00019 0.00000 0.04638 0.04662 0.73970 D46 2.74482 0.00026 0.00000 0.03783 0.03755 2.78237 D47 2.67476 0.00001 0.00000 0.05478 0.05537 2.73014 D48 -1.38127 0.00006 0.00000 0.05730 0.05824 -1.32304 D49 0.67047 0.00013 0.00000 0.04875 0.04916 0.71963 D50 0.60215 0.00020 0.00000 0.04454 0.04473 0.64688 D51 2.82930 0.00024 0.00000 0.04707 0.04759 2.87689 D52 -1.40215 0.00031 0.00000 0.03851 0.03852 -1.36363 D53 -1.40622 0.00037 0.00000 -0.07352 -0.07304 -1.47926 D54 2.83532 0.00043 0.00000 -0.08753 -0.08795 2.74736 D55 0.76103 0.00007 0.00000 -0.09760 -0.09774 0.66329 D56 0.39498 -0.00020 0.00000 0.07719 0.07674 0.47172 D57 2.59265 -0.00039 0.00000 0.09731 0.09697 2.68962 D58 -1.65056 -0.00026 0.00000 0.09260 0.09257 -1.55799 D59 -1.73848 -0.00011 0.00000 0.09301 0.09185 -1.64663 D60 0.45919 -0.00030 0.00000 0.11313 0.11208 0.57127 D61 2.49917 -0.00017 0.00000 0.10842 0.10768 2.60685 D62 2.50471 -0.00026 0.00000 0.08914 0.08888 2.59359 D63 -1.58080 -0.00045 0.00000 0.10926 0.10911 -1.47169 D64 0.45917 -0.00032 0.00000 0.10455 0.10471 0.56388 D65 -0.87730 -0.00041 0.00000 0.03501 0.03567 -0.84163 D66 0.57743 0.00009 0.00000 0.11657 0.11729 0.69473 D67 1.66073 -0.00087 0.00000 -0.05024 -0.05083 1.60990 D68 -0.53886 -0.00048 0.00000 -0.05826 -0.05770 -0.59656 D69 -2.60452 -0.00043 0.00000 -0.05548 -0.05528 -2.65979 D70 0.51350 0.00007 0.00000 0.01520 0.01630 0.52981 D71 -1.11338 0.00010 0.00000 0.13277 0.13217 -0.98121 D72 0.32308 -0.00069 0.00000 -0.04131 -0.04165 0.28143 D73 -1.46433 -0.00034 0.00000 -0.03820 -0.03864 -1.50296 D74 2.20725 -0.00043 0.00000 -0.04316 -0.04378 2.16347 D75 2.02762 -0.00062 0.00000 -0.03707 -0.03695 1.99067 D76 0.24021 -0.00027 0.00000 -0.03396 -0.03393 0.20628 D77 -2.37140 -0.00036 0.00000 -0.03892 -0.03907 -2.41047 D78 -1.77257 -0.00060 0.00000 -0.01434 -0.01426 -1.78683 D79 2.72321 -0.00024 0.00000 -0.01124 -0.01124 2.71196 D80 0.11160 -0.00034 0.00000 -0.01620 -0.01638 0.09521 D81 -2.30460 0.00055 0.00000 -0.04255 -0.04152 -2.34612 D82 2.31900 0.00019 0.00000 -0.02772 -0.02708 2.29192 D83 -0.25577 0.00010 0.00000 -0.04467 -0.04425 -0.30002 D84 1.98711 0.00122 0.00000 0.06817 0.06747 2.05458 D85 0.07784 0.00052 0.00000 0.07027 0.07000 0.14784 D86 -2.60125 0.00043 0.00000 0.06323 0.06283 -2.53843 D87 3.04471 -0.00090 0.00000 -0.01777 -0.01621 3.02850 D88 -2.56600 0.00032 0.00000 -0.04004 -0.04104 -2.60704 D89 0.93910 0.00015 0.00000 -0.01831 -0.01737 0.92173 D90 1.61158 0.00137 0.00000 -0.04057 -0.04220 1.56938 D91 -1.10651 -0.00113 0.00000 -0.01709 -0.01527 -1.12178 D92 -0.43403 0.00010 0.00000 -0.03936 -0.04010 -0.47413 D93 1.85097 -0.00005 0.00000 -0.10268 -0.10270 1.74826 D94 -2.31515 -0.00118 0.00000 -0.09892 -0.09829 -2.41344 D95 -0.23512 -0.00060 0.00000 -0.09764 -0.09779 -0.33290 D96 -1.77345 -0.00011 0.00000 0.09249 0.09270 -1.68075 D97 2.37608 0.00017 0.00000 0.08821 0.08846 2.46454 D98 0.30223 0.00050 0.00000 0.08787 0.08782 0.39004 Item Value Threshold Converged? Maximum Force 0.005792 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.176915 0.001800 NO RMS Displacement 0.041314 0.001200 NO Predicted change in Energy= 1.253822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181971 1.144972 0.026381 2 6 0 0.726570 1.733722 0.896155 3 6 0 0.623574 -0.982878 0.761891 4 6 0 -0.187470 -0.259056 -0.098546 5 1 0 -0.683132 1.755032 -0.722941 6 1 0 -0.647896 -0.726123 -0.966819 7 6 0 1.189954 1.043785 2.162443 8 1 0 2.282425 1.160153 2.245097 9 1 0 0.768536 1.552220 3.039749 10 6 0 0.768932 -0.437324 2.168348 11 1 0 1.433059 -1.032554 2.783958 12 1 0 -0.228846 -0.520263 2.624997 13 1 0 0.731118 -2.057263 0.626606 14 1 0 0.860123 2.814362 0.871292 15 6 0 2.695062 -0.294849 -0.010830 16 1 0 2.588496 -1.085836 -0.736121 17 6 0 2.631882 1.072508 -0.241809 18 1 0 2.297810 1.578426 -1.132334 19 6 0 4.444482 0.674950 1.023735 20 1 0 5.352740 0.564968 0.404558 21 1 0 4.707759 0.914819 2.059184 22 8 0 3.627827 1.714019 0.484740 23 8 0 3.672836 -0.514735 0.979527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388733 0.000000 3 C 2.391155 2.721865 0.000000 4 C 1.409585 2.407501 1.386385 0.000000 5 H 1.088495 2.146902 3.377626 2.166125 0.000000 6 H 2.168992 3.377967 2.161248 1.088136 2.493361 7 C 2.540704 1.514669 2.527785 2.950723 3.512800 8 H 3.316048 2.137595 3.089380 3.688793 4.237648 9 H 3.185859 2.151674 3.411213 3.747474 4.038107 10 C 2.827702 2.516686 1.515546 2.466839 3.908257 11 H 3.867062 3.422749 2.178643 3.396062 4.954517 12 H 3.086748 2.997026 2.100428 2.736354 4.073332 13 H 3.383535 3.800559 1.088196 2.145507 4.284271 14 H 2.141658 1.089146 3.806173 3.388795 2.458739 15 C 3.217419 2.968617 2.315501 2.884088 4.015135 16 H 3.637774 3.752466 2.472965 2.965814 4.332927 17 C 2.827533 2.315682 3.043900 3.121271 3.418574 18 H 2.771248 2.570541 3.598809 3.259090 3.014102 19 C 4.756017 3.867835 4.173283 4.856630 5.523575 20 H 5.577853 4.796781 4.988840 5.623705 6.254540 21 H 5.300445 4.227660 4.686661 5.476956 6.124369 22 O 3.879235 2.930349 4.046677 4.334712 4.477114 23 O 4.303795 3.707155 3.092656 4.016164 5.198529 6 7 8 9 10 6 H 0.000000 7 C 4.037641 0.000000 8 H 4.739327 1.101756 0.000000 9 H 4.821795 1.098073 1.754151 0.000000 10 C 3.452546 1.539798 2.201927 2.172009 0.000000 11 H 4.300301 2.180955 2.412417 2.681058 1.083668 12 H 3.622033 2.161759 3.045424 2.337087 1.100441 13 H 2.492512 3.490821 3.921458 4.342007 2.236650 14 H 4.264717 2.216033 2.578118 2.510697 3.502019 15 C 3.503609 2.963176 2.715973 4.053295 2.911888 16 H 3.264482 3.859130 3.745104 4.952654 3.488169 17 C 3.810204 2.803642 2.512868 3.804051 3.399858 18 H 3.743731 3.516922 3.403268 4.443607 4.158752 19 C 5.644255 3.467657 2.530146 4.283281 4.007113 20 H 6.289294 4.544031 3.628866 5.379018 5.012668 21 H 6.366508 3.521683 2.444790 4.109169 4.165881 22 O 5.132555 3.034324 2.283797 3.837941 3.954249 23 O 4.743592 3.161168 2.517968 4.117253 3.138781 11 12 13 14 15 11 H 0.000000 12 H 1.746321 0.000000 13 H 2.489360 2.697678 0.000000 14 H 4.334202 3.921870 4.879472 0.000000 15 C 3.153998 3.943050 2.714683 3.716495 0.000000 16 H 3.705243 4.422036 2.500110 4.558793 1.078454 17 C 3.876046 4.351927 3.763312 2.722532 1.388168 18 H 4.785640 4.990594 4.332046 2.758441 2.219175 19 C 3.883635 5.082576 4.627286 4.177074 2.251956 20 H 4.855669 6.104276 5.318345 5.045912 2.824020 21 H 3.878301 5.172009 5.167130 4.452376 3.130369 22 O 4.200841 4.944355 4.757480 3.003391 2.269624 23 O 2.922449 4.234469 3.340307 4.359582 1.408971 16 17 18 19 20 16 H 0.000000 17 C 2.214650 0.000000 18 H 2.709201 1.077308 0.000000 19 C 3.105180 2.246146 3.173815 0.000000 20 H 3.415750 2.842263 3.566754 1.104722 0.000000 21 H 4.038271 3.103015 4.053890 1.094992 1.810024 22 O 3.226437 1.389718 2.098157 1.427272 2.074144 23 O 2.108412 2.257119 3.275969 1.418711 2.078082 21 22 23 21 H 0.000000 22 O 2.069746 0.000000 23 O 2.068901 2.283458 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 1.972348 -1.114344 -0.392921 2 6 0 1.003729 -1.283712 0.587728 3 6 0 1.406550 1.208620 -0.429408 4 6 0 2.133134 0.160346 -0.972786 5 1 0 2.403458 -1.986861 -0.880444 6 1 0 2.642930 0.262757 -1.928642 7 6 0 0.618669 -0.168957 1.538134 8 1 0 -0.480022 -0.136956 1.613761 9 1 0 0.980730 -0.398982 2.548958 10 6 0 1.200870 1.178099 1.071806 11 1 0 0.606240 2.009378 1.431983 12 1 0 2.201412 1.303276 1.512507 13 1 0 1.418545 2.182521 -0.914738 14 1 0 0.751525 -2.291432 0.915037 15 6 0 -0.727821 0.523090 -1.009109 16 1 0 -0.533989 1.013473 -1.949863 17 6 0 -0.816069 -0.842272 -0.774567 18 1 0 -0.539419 -1.646509 -1.435822 19 6 0 -2.574399 0.138530 0.221162 20 1 0 -3.464535 0.131104 -0.433065 21 1 0 -2.863241 0.284035 1.267301 22 8 0 -1.877298 -1.099465 0.085061 23 8 0 -1.675915 1.159190 -0.183462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9727950 0.9972292 0.9300622 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 650.9799767982 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= 0.999841 -0.017773 -0.001188 -0.000437 Ang= -2.04 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.482782616 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093418 0.000120953 0.000212482 2 6 -0.002990294 0.002234454 0.000747153 3 6 -0.001833700 -0.000876645 0.000248484 4 6 0.000618965 0.000378906 -0.000772684 5 1 0.000031450 0.000048364 0.000007545 6 1 -0.000031066 0.000059879 0.000034113 7 6 0.003074179 0.001827199 -0.001496182 8 1 -0.006059550 0.000393086 0.003313512 9 1 -0.001080465 0.000088455 -0.000611836 10 6 -0.004206301 0.002663182 -0.000599670 11 1 0.006718097 -0.003844052 0.001583307 12 1 0.000548740 0.000307381 0.001380939 13 1 -0.000415583 -0.000140791 0.000370454 14 1 0.000234023 0.000011806 -0.000614598 15 6 0.002965439 0.000143116 -0.000684671 16 1 -0.000179430 0.000115077 0.000053582 17 6 0.003535960 -0.002156582 -0.001047972 18 1 0.000437672 0.000201918 0.000003863 19 6 -0.001332678 -0.001605591 -0.001357594 20 1 0.000194144 0.000359041 0.000165705 21 1 -0.000831624 -0.000858088 -0.001054865 22 8 -0.000211269 0.001308130 0.001602047 23 8 0.000906707 -0.000779200 -0.001483116 ------------------------------------------------------------------- Cartesian Forces: Max 0.006718097 RMS 0.001784156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006149041 RMS 0.000831239 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 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 --- 0.00038 0.00107 0.00242 0.00735 0.01312 Eigenvalues --- 0.01393 0.01403 0.01482 0.01563 0.01646 Eigenvalues --- 0.01870 0.02082 0.02166 0.02193 0.02452 Eigenvalues --- 0.03081 0.03265 0.03342 0.03684 0.04155 Eigenvalues --- 0.04367 0.04545 0.04883 0.05155 0.05236 Eigenvalues --- 0.05684 0.05854 0.06234 0.06956 0.07243 Eigenvalues --- 0.08864 0.09186 0.10892 0.11812 0.11996 Eigenvalues --- 0.12270 0.15159 0.16104 0.17686 0.18970 Eigenvalues --- 0.23056 0.23766 0.26326 0.27188 0.28583 Eigenvalues --- 0.29599 0.29891 0.32097 0.32445 0.32868 Eigenvalues --- 0.34253 0.35294 0.35301 0.35461 0.35477 Eigenvalues --- 0.36212 0.38190 0.38352 0.41122 0.41134 Eigenvalues --- 0.435651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D66 D65 D54 1 0.66028 0.20201 -0.17578 -0.16740 0.15202 D53 D55 A32 D61 D60 1 0.14219 0.13970 -0.12649 0.11839 0.11403 RFO step: Lambda0=2.457316957D-03 Lambda=-2.87113837D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.02055381 RMS(Int)= 0.00165302 Iteration 2 RMS(Cart)= 0.00094221 RMS(Int)= 0.00020142 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00020142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020142 Iteration 1 RMS(Cart)= 0.00002333 RMS(Int)= 0.00001275 Iteration 2 RMS(Cart)= 0.00000773 RMS(Int)= 0.00001411 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00001513 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62432 -0.00024 0.00000 -0.00042 -0.00038 2.62394 R2 2.66373 0.00036 0.00000 -0.00035 -0.00024 2.66349 R3 2.05696 0.00001 0.00000 0.00007 0.00007 2.05703 R4 2.86231 0.00098 0.00000 -0.00284 -0.00281 2.85950 R5 2.05819 0.00006 0.00000 -0.00003 -0.00003 2.05816 R6 4.37600 0.00326 0.00000 0.00000 0.00000 4.37600 R7 2.61989 0.00072 0.00000 0.00188 0.00193 2.62182 R8 2.86397 0.00163 0.00000 0.00436 0.00441 2.86838 R9 2.05639 0.00005 0.00000 -0.00002 -0.00002 2.05637 R10 4.37566 0.00249 0.00000 0.00000 0.00000 4.37567 R11 2.05628 -0.00004 0.00000 -0.00002 -0.00002 2.05626 R12 2.08202 -0.00308 0.00000 -0.00888 -0.00901 2.07301 R13 2.07506 -0.00003 0.00000 0.00022 0.00022 2.07528 R14 2.90980 0.00149 0.00000 0.00431 0.00398 2.91378 R15 4.61998 0.00294 0.00000 0.19647 0.19639 4.81638 R16 2.04784 0.00615 0.00000 0.01216 0.01214 2.05997 R17 2.07953 0.00005 0.00000 -0.00026 -0.00026 2.07927 R18 7.32893 -0.00212 0.00000 0.21332 0.21360 7.54253 R19 2.03798 -0.00010 0.00000 0.00045 0.00045 2.03843 R20 2.62326 0.00017 0.00000 0.00147 0.00148 2.62474 R21 2.66257 -0.00157 0.00000 0.00219 0.00236 2.66493 R22 2.03582 -0.00004 0.00000 -0.00007 -0.00007 2.03574 R23 2.62619 -0.00043 0.00000 0.00451 0.00430 2.63049 R24 2.08762 0.00003 0.00000 0.00081 0.00081 2.08843 R25 2.06924 -0.00040 0.00000 -0.00036 -0.00041 2.06882 R26 2.69715 -0.00051 0.00000 0.00384 0.00359 2.70074 R27 2.68098 -0.00075 0.00000 -0.00567 -0.00561 2.67537 A1 2.07183 0.00008 0.00000 -0.00105 -0.00107 2.07077 A2 2.08836 -0.00005 0.00000 0.00027 0.00029 2.08864 A3 2.08914 -0.00003 0.00000 0.00029 0.00028 2.08942 A4 2.13015 0.00000 0.00000 -0.00026 -0.00034 2.12981 A5 2.07895 -0.00003 0.00000 0.00137 0.00140 2.08035 A6 1.68047 -0.00025 0.00000 -0.00565 -0.00576 1.67471 A7 2.01919 0.00011 0.00000 -0.00048 -0.00042 2.01877 A8 1.59985 -0.00014 0.00000 0.00312 0.00323 1.60308 A9 1.74284 0.00018 0.00000 0.00091 0.00088 1.74372 A10 2.03100 -0.00004 0.00000 -0.00089 -0.00108 2.02992 A11 2.08993 0.00013 0.00000 -0.00187 -0.00181 2.08812 A12 1.73261 -0.00027 0.00000 -0.00029 -0.00031 1.73230 A13 2.05025 -0.00009 0.00000 0.00236 0.00244 2.05270 A14 1.68799 0.00045 0.00000 0.00522 0.00536 1.69335 A15 1.73500 -0.00018 0.00000 -0.00386 -0.00391 1.73109 A16 2.05189 0.00046 0.00000 0.00128 0.00129 2.05318 A17 2.09430 -0.00023 0.00000 -0.00091 -0.00091 2.09339 A18 2.11609 -0.00020 0.00000 -0.00066 -0.00067 2.11541 A19 1.89437 -0.00019 0.00000 -0.00591 -0.00507 1.88930 A20 1.91731 -0.00010 0.00000 -0.00225 -0.00240 1.91491 A21 1.93660 0.00042 0.00000 0.00341 0.00341 1.94001 A22 1.84596 0.00010 0.00000 -0.00265 -0.00268 1.84328 A23 1.95242 -0.00015 0.00000 0.01139 0.01055 1.96297 A24 1.91492 -0.00011 0.00000 -0.00442 -0.00428 1.91065 A25 2.88546 -0.00130 0.00000 -0.02497 -0.02527 2.86019 A26 1.94864 -0.00059 0.00000 -0.00600 -0.00586 1.94278 A27 1.96952 -0.00064 0.00000 -0.00536 -0.00521 1.96432 A28 1.84523 0.00081 0.00000 0.00206 0.00195 1.84719 A29 1.94223 0.00100 0.00000 0.01649 0.01616 1.95839 A30 1.89864 -0.00065 0.00000 -0.00750 -0.00752 1.89112 A31 1.85307 0.00007 0.00000 -0.00050 -0.00035 1.85273 A32 1.70672 -0.00118 0.00000 -0.01903 -0.01939 1.68733 A33 1.48880 0.00061 0.00000 0.00346 0.00356 1.49236 A34 1.88336 -0.00043 0.00000 -0.00642 -0.00655 1.87680 A35 1.91760 -0.00026 0.00000 0.01152 0.01179 1.92939 A36 2.22188 -0.00009 0.00000 0.00083 0.00087 2.22275 A37 2.01178 -0.00026 0.00000 -0.00248 -0.00250 2.00928 A38 1.87786 0.00034 0.00000 -0.00275 -0.00290 1.87496 A39 1.81001 0.00055 0.00000 0.00431 0.00443 1.81444 A40 1.58777 -0.00036 0.00000 -0.00617 -0.00622 1.58155 A41 1.77310 -0.00053 0.00000 -0.00279 -0.00292 1.77019 A42 2.23220 -0.00015 0.00000 -0.00193 -0.00184 2.23037 A43 1.91249 0.00034 0.00000 -0.00060 -0.00071 1.91178 A44 2.02374 -0.00006 0.00000 0.00499 0.00504 2.02878 A45 1.93279 0.00008 0.00000 -0.00005 -0.00006 1.93273 A46 1.90841 -0.00009 0.00000 -0.00163 -0.00174 1.90667 A47 1.92434 -0.00005 0.00000 0.00150 0.00179 1.92613 A48 1.91261 -0.00112 0.00000 0.00289 0.00304 1.91565 A49 1.92190 -0.00018 0.00000 -0.00054 -0.00050 1.92140 A50 1.86242 0.00138 0.00000 -0.00224 -0.00259 1.85982 A51 0.64105 0.00142 0.00000 -0.01318 -0.01335 0.62770 A52 1.42566 0.00125 0.00000 -0.03512 -0.03505 1.39061 A53 1.43408 0.00136 0.00000 -0.03774 -0.03795 1.39613 A54 1.84567 -0.00134 0.00000 -0.01056 -0.01106 1.83461 A55 1.84262 -0.00074 0.00000 -0.00747 -0.00818 1.83444 D1 -0.55122 0.00011 0.00000 -0.00029 -0.00039 -0.55160 D2 2.95542 -0.00017 0.00000 -0.00223 -0.00237 2.95306 D3 1.12319 -0.00022 0.00000 -0.00024 -0.00028 1.12291 D4 2.86767 0.00012 0.00000 0.00162 0.00158 2.86925 D5 0.09112 -0.00016 0.00000 -0.00032 -0.00040 0.09072 D6 -1.74111 -0.00021 0.00000 0.00167 0.00169 -1.73943 D7 0.11528 -0.00007 0.00000 0.00079 0.00078 0.11606 D8 -2.81076 -0.00017 0.00000 0.00234 0.00234 -2.80842 D9 2.97945 -0.00009 0.00000 -0.00113 -0.00118 2.97827 D10 0.05342 -0.00019 0.00000 0.00042 0.00037 0.05378 D11 2.36239 0.00003 0.00000 0.00957 0.00916 2.37155 D12 -1.91017 -0.00002 0.00000 0.00190 0.00189 -1.90828 D13 0.21031 0.00006 0.00000 -0.00292 -0.00286 0.20745 D14 -1.13261 0.00027 0.00000 0.01181 0.01143 -1.12117 D15 0.87801 0.00022 0.00000 0.00414 0.00416 0.88217 D16 2.99849 0.00030 0.00000 -0.00068 -0.00058 2.99791 D17 0.64367 0.00041 0.00000 0.01432 0.01397 0.65765 D18 2.65429 0.00037 0.00000 0.00665 0.00670 2.66099 D19 -1.50842 0.00045 0.00000 0.00183 0.00196 -1.50646 D20 -1.24450 0.00036 0.00000 -0.00975 -0.00985 -1.25435 D21 1.01620 0.00021 0.00000 -0.01286 -0.01287 1.00333 D22 3.05407 0.00000 0.00000 -0.00953 -0.00950 3.04457 D23 0.89350 0.00031 0.00000 -0.01014 -0.01033 0.88317 D24 -3.12899 0.00016 0.00000 -0.01324 -0.01334 3.14086 D25 -1.09112 -0.00005 0.00000 -0.00992 -0.00998 -1.10110 D26 2.92575 0.00042 0.00000 -0.00987 -0.00998 2.91577 D27 -1.09674 0.00026 0.00000 -0.01297 -0.01299 -1.10973 D28 0.94113 0.00005 0.00000 -0.00965 -0.00962 0.93151 D29 0.61943 -0.00006 0.00000 0.00263 0.00267 0.62210 D30 -2.74056 0.00004 0.00000 0.00104 0.00107 -2.73949 D31 -3.02497 -0.00007 0.00000 0.00249 0.00248 -3.02249 D32 -0.10177 0.00003 0.00000 0.00090 0.00088 -0.10089 D33 -1.16617 -0.00042 0.00000 -0.00296 -0.00302 -1.16919 D34 1.75703 -0.00032 0.00000 -0.00456 -0.00462 1.75241 D35 -0.91401 0.00075 0.00000 -0.00315 -0.00327 -0.91728 D36 -3.11704 0.00038 0.00000 -0.01622 -0.01613 -3.13316 D37 1.14796 0.00014 0.00000 -0.01410 -0.01421 1.13375 D38 2.71865 0.00070 0.00000 -0.00179 -0.00185 2.71680 D39 0.51562 0.00034 0.00000 -0.01485 -0.01470 0.50092 D40 -1.50256 0.00010 0.00000 -0.01274 -0.01278 -1.51535 D41 0.89855 0.00068 0.00000 -0.00088 -0.00100 0.89756 D42 -1.30448 0.00032 0.00000 -0.01395 -0.01385 -1.31833 D43 2.96052 0.00007 0.00000 -0.01184 -0.01193 2.94859 D44 -1.49031 0.00011 0.00000 -0.00787 -0.00789 -1.49821 D45 0.73970 0.00016 0.00000 -0.00673 -0.00671 0.73299 D46 2.78237 0.00019 0.00000 -0.00738 -0.00752 2.77484 D47 2.73014 0.00010 0.00000 -0.00818 -0.00804 2.72209 D48 -1.32304 0.00015 0.00000 -0.00704 -0.00686 -1.32990 D49 0.71963 0.00017 0.00000 -0.00769 -0.00768 0.71195 D50 0.64688 0.00011 0.00000 -0.01108 -0.01105 0.63583 D51 2.87689 0.00016 0.00000 -0.00995 -0.00987 2.86702 D52 -1.36363 0.00019 0.00000 -0.01060 -0.01069 -1.37431 D53 -1.47926 0.00006 0.00000 0.06363 0.06370 -1.41556 D54 2.74736 0.00021 0.00000 0.07059 0.07038 2.81774 D55 0.66329 0.00037 0.00000 0.07132 0.07143 0.73472 D56 0.47172 -0.00044 0.00000 0.00423 0.00433 0.47605 D57 2.68962 -0.00096 0.00000 0.00541 0.00554 2.69516 D58 -1.55799 -0.00070 0.00000 0.00975 0.00982 -1.54818 D59 -1.64663 -0.00039 0.00000 0.00152 0.00104 -1.64559 D60 0.57127 -0.00091 0.00000 0.00270 0.00225 0.57352 D61 2.60685 -0.00065 0.00000 0.00704 0.00652 2.61337 D62 2.59359 -0.00035 0.00000 0.00068 0.00068 2.59428 D63 -1.47169 -0.00087 0.00000 0.00186 0.00189 -1.46980 D64 0.56388 -0.00061 0.00000 0.00620 0.00617 0.57005 D65 -0.84163 -0.00035 0.00000 -0.05735 -0.05686 -0.89849 D66 0.69473 0.00012 0.00000 -0.07234 -0.07217 0.62256 D67 1.60990 -0.00046 0.00000 -0.01641 -0.01674 1.59316 D68 -0.59656 0.00002 0.00000 -0.01745 -0.01781 -0.61437 D69 -2.65979 0.00023 0.00000 -0.01702 -0.01730 -2.67710 D70 0.52981 -0.00055 0.00000 0.02005 0.02046 0.55027 D71 -0.98121 -0.00074 0.00000 0.02770 0.02740 -0.95381 D72 0.28143 -0.00055 0.00000 0.00818 0.00822 0.28965 D73 -1.50296 -0.00047 0.00000 0.01355 0.01354 -1.48943 D74 2.16347 -0.00077 0.00000 0.00676 0.00668 2.17015 D75 1.99067 -0.00014 0.00000 0.00791 0.00799 1.99866 D76 0.20628 -0.00005 0.00000 0.01328 0.01331 0.21959 D77 -2.41047 -0.00035 0.00000 0.00649 0.00645 -2.40403 D78 -1.78683 -0.00020 0.00000 -0.00048 -0.00060 -1.78743 D79 2.71196 -0.00012 0.00000 0.00489 0.00472 2.71668 D80 0.09521 -0.00042 0.00000 -0.00190 -0.00214 0.09307 D81 -2.34612 0.00086 0.00000 -0.02888 -0.02847 -2.37459 D82 2.29192 0.00038 0.00000 -0.03772 -0.03755 2.25437 D83 -0.30002 0.00040 0.00000 -0.03186 -0.03158 -0.33160 D84 2.05458 0.00083 0.00000 0.03720 0.03725 2.09183 D85 0.14784 0.00033 0.00000 0.03386 0.03386 0.18170 D86 -2.53843 0.00013 0.00000 0.03004 0.02994 -2.50848 D87 3.02850 -0.00098 0.00000 -0.00064 -0.00054 3.02796 D88 -2.60704 0.00033 0.00000 -0.01046 -0.01015 -2.61719 D89 0.92173 -0.00020 0.00000 -0.00046 -0.00031 0.92142 D90 1.56938 0.00111 0.00000 -0.01029 -0.00992 1.55946 D91 -1.12178 -0.00111 0.00000 0.00086 0.00134 -1.12044 D92 -0.47413 0.00020 0.00000 -0.00896 -0.00827 -0.48240 D93 1.74826 0.00037 0.00000 -0.05461 -0.05458 1.69368 D94 -2.41344 -0.00029 0.00000 -0.05388 -0.05384 -2.46728 D95 -0.33290 -0.00032 0.00000 -0.05424 -0.05429 -0.38720 D96 -1.68075 -0.00052 0.00000 0.05615 0.05630 -1.62445 D97 2.46454 -0.00047 0.00000 0.05558 0.05551 2.52005 D98 0.39004 0.00016 0.00000 0.05371 0.05367 0.44371 Item Value Threshold Converged? Maximum Force 0.006120 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.142867 0.001800 NO RMS Displacement 0.021110 0.001200 NO Predicted change in Energy=-4.424661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176953 1.147256 0.022708 2 6 0 0.722765 1.734274 0.902444 3 6 0 0.623573 -0.982779 0.762865 4 6 0 -0.179397 -0.256436 -0.104636 5 1 0 -0.670012 1.758299 -0.731228 6 1 0 -0.629099 -0.721633 -0.979497 7 6 0 1.173238 1.041988 2.170330 8 1 0 2.258867 1.168724 2.263792 9 1 0 0.740293 1.548848 3.043066 10 6 0 0.750462 -0.440817 2.175004 11 1 0 1.400488 -1.052613 2.800680 12 1 0 -0.255103 -0.512990 2.615796 13 1 0 0.733597 -2.056300 0.622884 14 1 0 0.858645 2.814686 0.881077 15 6 0 2.702476 -0.296736 0.008504 16 1 0 2.608239 -1.091579 -0.714627 17 6 0 2.631756 1.070167 -0.227638 18 1 0 2.291406 1.569241 -1.119600 19 6 0 4.463056 0.677322 1.001073 20 1 0 5.336185 0.560828 0.333666 21 1 0 4.783361 0.916607 2.020227 22 8 0 3.623725 1.720372 0.500974 23 8 0 3.682302 -0.503676 1.001399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388531 0.000000 3 C 2.392848 2.722443 0.000000 4 C 1.409458 2.406456 1.387405 0.000000 5 H 1.088531 2.146925 3.379228 2.166213 0.000000 6 H 2.168316 3.376494 2.161761 1.088128 2.492664 7 C 2.538972 1.513182 2.526414 2.948049 3.511369 8 H 3.310005 2.129019 3.091266 3.685872 4.230375 9 H 3.182009 2.148710 3.409117 3.743382 4.034616 10 C 2.830980 2.520158 1.517879 2.468884 3.911527 11 H 3.878771 3.439382 2.182008 3.401586 4.966142 12 H 3.080037 2.990317 2.103836 2.733551 4.066137 13 H 3.384093 3.800885 1.088186 2.145310 4.284263 14 H 2.142331 1.089132 3.806569 3.388354 2.460137 15 C 3.221246 2.973784 2.315503 2.884375 4.017966 16 H 3.648745 3.762364 2.476635 2.973293 4.343848 17 C 2.820897 2.315679 3.037841 3.110881 3.410103 18 H 2.752406 2.564475 3.583036 3.235447 2.992754 19 C 4.765261 3.888014 4.189785 4.862803 5.524289 20 H 5.552953 4.794177 4.977514 5.593002 6.216296 21 H 5.352382 4.290275 4.742621 5.524494 6.165893 22 O 3.873288 2.928642 4.046792 4.328772 4.467207 23 O 4.310135 3.711748 3.105199 4.024569 5.202035 6 7 8 9 10 6 H 0.000000 7 C 4.034871 0.000000 8 H 4.736318 1.096990 0.000000 9 H 4.817814 1.098189 1.748665 0.000000 10 C 3.454405 1.541906 2.207666 2.170807 0.000000 11 H 4.303313 2.199167 2.441188 2.694849 1.090091 12 H 3.620709 2.157905 3.045014 2.329066 1.100304 13 H 2.491165 3.491026 3.926806 4.342168 2.240345 14 H 4.263879 2.214407 2.565485 2.508097 3.504889 15 C 3.500868 2.967194 2.725928 4.057698 2.919733 16 H 3.269155 3.864494 3.755264 4.957957 3.496397 17 C 3.795921 2.806834 2.521107 3.808448 3.405147 18 H 3.714442 3.514532 3.407171 4.442315 4.155629 19 C 5.640015 3.510419 2.587351 4.334542 4.051135 20 H 6.241291 4.575475 3.683044 5.425796 5.042090 21 H 6.401320 3.615417 2.548717 4.218096 4.258031 22 O 5.122665 3.041684 2.296668 3.847835 3.965950 23 O 4.749698 3.170312 2.533125 4.127551 3.158636 11 12 13 14 15 11 H 0.000000 12 H 1.751101 0.000000 13 H 2.488960 2.707588 0.000000 14 H 4.351375 3.914474 4.879427 0.000000 15 C 3.172187 3.948673 2.711092 3.720490 0.000000 16 H 3.717198 4.430036 2.496780 4.567960 1.078691 17 C 3.897810 4.350340 3.755156 2.723329 1.388952 18 H 4.799630 4.977307 4.313650 2.758015 2.218889 19 C 3.951023 5.126909 4.639459 4.192195 2.243573 20 H 4.917221 6.133817 5.302530 5.042608 2.788829 21 H 3.991336 5.271107 5.214531 4.505970 3.138361 22 O 4.233306 4.950322 4.757201 2.997945 2.271553 23 O 2.957266 4.255529 3.353920 4.358789 1.410221 16 17 18 19 20 16 H 0.000000 17 C 2.216045 0.000000 18 H 2.710046 1.077270 0.000000 19 C 3.084312 2.240026 3.163674 0.000000 20 H 3.357239 2.808634 3.521300 1.105151 0.000000 21 H 4.030309 3.115426 4.061316 1.094773 1.810160 22 O 3.227378 1.391993 2.103372 1.429171 2.074862 23 O 2.108076 2.256359 3.275700 1.415744 2.077105 21 22 23 21 H 0.000000 22 O 2.073385 0.000000 23 O 2.065803 2.280405 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 1.965751 -1.118638 -0.406991 2 6 0 1.008950 -1.283740 0.585628 3 6 0 1.406660 1.207783 -0.437034 4 6 0 2.122579 0.155375 -0.989112 5 1 0 2.386631 -1.992855 -0.900454 6 1 0 2.618692 0.255006 -1.952423 7 6 0 0.640596 -0.167718 1.538797 8 1 0 -0.452157 -0.141868 1.631581 9 1 0 1.017153 -0.399629 2.544004 10 6 0 1.224234 1.180126 1.069589 11 1 0 0.647116 2.029054 1.436403 12 1 0 2.232693 1.288292 1.496180 13 1 0 1.415287 2.179762 -0.926249 14 1 0 0.754769 -2.289802 0.916445 15 6 0 -0.737012 0.532639 -0.994173 16 1 0 -0.557498 1.028884 -1.934966 17 6 0 -0.817949 -0.834826 -0.764663 18 1 0 -0.536841 -1.633707 -1.430454 19 6 0 -2.591811 0.132125 0.202877 20 1 0 -3.448397 0.112022 -0.495131 21 1 0 -2.934068 0.278547 1.232416 22 8 0 -1.873769 -1.099528 0.102990 23 8 0 -1.685651 1.157971 -0.158848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9733215 0.9931122 0.9261821 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 650.4206823875 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= 0.999996 -0.000378 -0.002646 0.000177 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.482705027 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199534 -0.000066112 0.000136389 2 6 -0.003425428 0.001720178 0.000305279 3 6 -0.002444252 -0.000518060 0.000680303 4 6 0.000875109 0.000001610 -0.000551023 5 1 -0.000005357 -0.000007698 0.000003202 6 1 -0.000034032 0.000013922 0.000027272 7 6 0.001129752 0.001310260 0.000076426 8 1 -0.002449102 -0.000480682 0.003387561 9 1 -0.001146673 0.000163926 -0.000596306 10 6 -0.002007201 0.001100511 -0.000896483 11 1 0.004680395 -0.000231683 -0.000380726 12 1 0.000553579 -0.000265421 0.001233451 13 1 -0.000463860 -0.000119391 0.000579437 14 1 0.000260403 -0.000029528 -0.000628427 15 6 0.002768522 0.000483068 -0.000783661 16 1 -0.000637459 0.000207976 -0.000062191 17 6 0.003807666 -0.001540113 -0.000545841 18 1 0.000761143 0.000404323 0.000022740 19 6 -0.001310730 -0.000261069 -0.000381316 20 1 0.000027445 0.000316334 0.000084269 21 1 -0.001322111 -0.000426538 -0.001080548 22 8 -0.000039245 -0.000275966 0.000973272 23 8 0.000620969 -0.001499848 -0.001603081 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680395 RMS 0.001287321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003528555 RMS 0.000561125 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 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 --- 0.00038 0.00095 0.00234 0.00742 0.01324 Eigenvalues --- 0.01394 0.01404 0.01488 0.01565 0.01657 Eigenvalues --- 0.01880 0.02074 0.02167 0.02231 0.02451 Eigenvalues --- 0.03085 0.03266 0.03342 0.03680 0.04153 Eigenvalues --- 0.04363 0.04536 0.04875 0.05151 0.05240 Eigenvalues --- 0.05670 0.05844 0.06234 0.06944 0.07238 Eigenvalues --- 0.08858 0.09178 0.10884 0.11811 0.11979 Eigenvalues --- 0.12265 0.15109 0.16055 0.17617 0.18947 Eigenvalues --- 0.22959 0.23723 0.26237 0.27142 0.28485 Eigenvalues --- 0.29336 0.29843 0.32079 0.32445 0.32865 Eigenvalues --- 0.34217 0.35291 0.35300 0.35460 0.35475 Eigenvalues --- 0.36192 0.38189 0.38351 0.41100 0.41121 Eigenvalues --- 0.435491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D66 D53 D54 1 0.59170 0.39431 -0.19284 0.18534 0.18444 D55 D94 D93 D96 D97 1 0.17805 -0.17494 -0.17336 0.16958 0.16096 RFO step: Lambda0=4.611670176D-04 Lambda=-3.54665935D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.158 Iteration 1 RMS(Cart)= 0.02160661 RMS(Int)= 0.00133814 Iteration 2 RMS(Cart)= 0.00116959 RMS(Int)= 0.00022616 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00022616 Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00001152 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00001 0.00000 -0.00082 -0.00077 2.62317 R2 2.66349 0.00028 0.00000 -0.00057 -0.00044 2.66305 R3 2.05703 0.00000 0.00000 -0.00002 -0.00002 2.05701 R4 2.85950 0.00130 0.00000 0.00030 0.00018 2.85968 R5 2.05816 0.00002 0.00000 0.00005 0.00005 2.05822 R6 4.37600 0.00353 0.00000 0.00000 0.00000 4.37600 R7 2.62182 0.00015 0.00000 -0.00031 -0.00024 2.62158 R8 2.86838 0.00068 0.00000 0.00232 0.00224 2.87061 R9 2.05637 0.00000 0.00000 0.00013 0.00013 2.05651 R10 4.37567 0.00228 0.00000 0.00000 0.00000 4.37567 R11 2.05626 -0.00001 0.00000 0.00000 0.00000 2.05627 R12 2.07301 -0.00091 0.00000 -0.00399 -0.00416 2.06885 R13 2.07528 0.00005 0.00000 0.00002 0.00002 2.07529 R14 2.91378 0.00039 0.00000 0.00562 0.00514 2.91891 R15 4.81638 0.00152 0.00000 -0.19075 -0.19078 4.62560 R16 2.05997 0.00233 0.00000 0.01080 0.01038 2.07035 R17 2.07927 0.00001 0.00000 -0.00037 -0.00037 2.07890 R18 7.54253 -0.00208 0.00000 -0.21552 -0.21557 7.32696 R19 2.03843 -0.00006 0.00000 -0.00024 -0.00024 2.03819 R20 2.62474 -0.00009 0.00000 -0.00135 -0.00137 2.62337 R21 2.66493 -0.00122 0.00000 -0.00575 -0.00544 2.65949 R22 2.03574 -0.00007 0.00000 -0.00010 -0.00010 2.03564 R23 2.63049 -0.00080 0.00000 -0.00207 -0.00193 2.62855 R24 2.08843 -0.00006 0.00000 -0.00074 -0.00074 2.08769 R25 2.06882 -0.00043 0.00000 0.00021 0.00049 2.06931 R26 2.70074 -0.00105 0.00000 0.00117 0.00115 2.70189 R27 2.67537 -0.00001 0.00000 -0.00020 -0.00002 2.67535 A1 2.07077 -0.00001 0.00000 0.00027 0.00019 2.07095 A2 2.08864 0.00006 0.00000 -0.00002 0.00001 2.08865 A3 2.08942 -0.00003 0.00000 0.00012 0.00015 2.08957 A4 2.12981 0.00000 0.00000 0.00083 0.00073 2.13054 A5 2.08035 0.00005 0.00000 -0.00031 -0.00026 2.08009 A6 1.67471 -0.00002 0.00000 0.00223 0.00233 1.67705 A7 2.01877 0.00001 0.00000 -0.00103 -0.00095 2.01781 A8 1.60308 -0.00024 0.00000 -0.00250 -0.00258 1.60051 A9 1.74372 0.00008 0.00000 0.00166 0.00159 1.74531 A10 2.02992 0.00007 0.00000 0.00258 0.00252 2.03244 A11 2.08812 0.00003 0.00000 -0.00087 -0.00083 2.08729 A12 1.73230 -0.00003 0.00000 0.00200 0.00208 1.73438 A13 2.05270 -0.00005 0.00000 -0.00098 -0.00098 2.05172 A14 1.69335 0.00010 0.00000 -0.00289 -0.00294 1.69041 A15 1.73109 -0.00017 0.00000 -0.00059 -0.00062 1.73046 A16 2.05318 0.00032 0.00000 0.00088 0.00085 2.05402 A17 2.09339 -0.00012 0.00000 -0.00025 -0.00024 2.09315 A18 2.11541 -0.00018 0.00000 -0.00074 -0.00073 2.11469 A19 1.88930 -0.00007 0.00000 0.00651 0.00643 1.89573 A20 1.91491 0.00003 0.00000 -0.00011 -0.00013 1.91477 A21 1.94001 -0.00005 0.00000 0.00106 0.00123 1.94124 A22 1.84328 0.00011 0.00000 -0.00724 -0.00695 1.83633 A23 1.96297 -0.00011 0.00000 0.00014 -0.00018 1.96279 A24 1.91065 0.00010 0.00000 -0.00071 -0.00077 1.90988 A25 2.86019 -0.00102 0.00000 -0.00259 -0.00350 2.85669 A26 1.94278 0.00014 0.00000 -0.00078 -0.00081 1.94197 A27 1.96432 -0.00034 0.00000 -0.01139 -0.01123 1.95308 A28 1.84719 0.00032 0.00000 0.00087 0.00097 1.84815 A29 1.95839 0.00014 0.00000 0.00976 0.00948 1.96787 A30 1.89112 -0.00043 0.00000 -0.00289 -0.00284 1.88828 A31 1.85273 0.00018 0.00000 0.00440 0.00442 1.85714 A32 1.68733 -0.00002 0.00000 0.00264 0.00194 1.68927 A33 1.49236 0.00033 0.00000 0.00372 0.00371 1.49607 A34 1.87680 -0.00011 0.00000 -0.00134 -0.00136 1.87545 A35 1.92939 -0.00032 0.00000 -0.00589 -0.00561 1.92378 A36 2.22275 -0.00007 0.00000 0.00050 0.00053 2.22328 A37 2.00928 -0.00015 0.00000 -0.00327 -0.00317 2.00611 A38 1.87496 0.00024 0.00000 0.00418 0.00394 1.87889 A39 1.81444 0.00012 0.00000 0.00327 0.00326 1.81770 A40 1.58155 -0.00017 0.00000 0.00134 0.00129 1.58284 A41 1.77019 -0.00011 0.00000 -0.00400 -0.00386 1.76633 A42 2.23037 -0.00010 0.00000 -0.00064 -0.00056 2.22981 A43 1.91178 0.00029 0.00000 0.00142 0.00126 1.91304 A44 2.02878 -0.00012 0.00000 -0.00146 -0.00141 2.02737 A45 1.93273 0.00003 0.00000 0.00002 -0.00008 1.93264 A46 1.90667 -0.00014 0.00000 0.00188 0.00190 1.90858 A47 1.92613 -0.00012 0.00000 0.00069 0.00088 1.92701 A48 1.91565 -0.00066 0.00000 -0.00328 -0.00300 1.91265 A49 1.92140 0.00004 0.00000 -0.00479 -0.00455 1.91685 A50 1.85982 0.00087 0.00000 0.00568 0.00503 1.86486 A51 0.62770 0.00062 0.00000 0.02847 0.02922 0.65691 A52 1.39061 0.00094 0.00000 0.04940 0.04915 1.43976 A53 1.39613 0.00063 0.00000 0.04699 0.04657 1.44270 A54 1.83461 -0.00066 0.00000 0.00847 0.00790 1.84251 A55 1.83444 -0.00067 0.00000 0.01127 0.01057 1.84501 D1 -0.55160 0.00017 0.00000 -0.00007 -0.00008 -0.55168 D2 2.95306 -0.00003 0.00000 0.00175 0.00168 2.95474 D3 1.12291 -0.00013 0.00000 -0.00148 -0.00153 1.12138 D4 2.86925 0.00009 0.00000 -0.00152 -0.00149 2.86776 D5 0.09072 -0.00011 0.00000 0.00030 0.00027 0.09099 D6 -1.73943 -0.00021 0.00000 -0.00293 -0.00294 -1.74237 D7 0.11606 -0.00015 0.00000 -0.00259 -0.00258 0.11349 D8 -2.80842 -0.00024 0.00000 -0.00190 -0.00187 -2.81030 D9 2.97827 -0.00006 0.00000 -0.00116 -0.00118 2.97709 D10 0.05378 -0.00015 0.00000 -0.00047 -0.00048 0.05330 D11 2.37155 0.00000 0.00000 0.01120 0.01089 2.38244 D12 -1.90828 0.00011 0.00000 0.00611 0.00608 -1.90221 D13 0.20745 0.00022 0.00000 0.00584 0.00582 0.21327 D14 -1.12117 0.00020 0.00000 0.00956 0.00930 -1.11187 D15 0.88217 0.00031 0.00000 0.00447 0.00450 0.88667 D16 2.99791 0.00042 0.00000 0.00420 0.00424 3.00215 D17 0.65765 0.00018 0.00000 0.01004 0.00967 0.66732 D18 2.66099 0.00029 0.00000 0.00495 0.00486 2.66586 D19 -1.50646 0.00040 0.00000 0.00468 0.00461 -1.50185 D20 -1.25435 0.00054 0.00000 0.00594 0.00591 -1.24845 D21 1.00333 0.00040 0.00000 0.00642 0.00646 1.00980 D22 3.04457 0.00022 0.00000 0.00477 0.00487 3.04944 D23 0.88317 0.00050 0.00000 0.00666 0.00652 0.88968 D24 3.14086 0.00036 0.00000 0.00714 0.00707 -3.13526 D25 -1.10110 0.00019 0.00000 0.00549 0.00548 -1.09562 D26 2.91577 0.00047 0.00000 0.00529 0.00519 2.92096 D27 -1.10973 0.00033 0.00000 0.00577 0.00575 -1.10398 D28 0.93151 0.00016 0.00000 0.00412 0.00415 0.93566 D29 0.62210 -0.00019 0.00000 -0.00006 -0.00005 0.62205 D30 -2.73949 -0.00009 0.00000 -0.00070 -0.00070 -2.74018 D31 -3.02249 -0.00010 0.00000 0.00118 0.00119 -3.02130 D32 -0.10089 0.00000 0.00000 0.00054 0.00054 -0.10035 D33 -1.16919 -0.00031 0.00000 0.00146 0.00149 -1.16770 D34 1.75241 -0.00021 0.00000 0.00083 0.00085 1.75326 D35 -0.91728 0.00063 0.00000 0.00753 0.00744 -0.90985 D36 -3.13316 0.00061 0.00000 0.00414 0.00431 -3.12885 D37 1.13375 0.00038 0.00000 0.00419 0.00419 1.13795 D38 2.71680 0.00052 0.00000 0.00631 0.00621 2.72301 D39 0.50092 0.00049 0.00000 0.00292 0.00308 0.50400 D40 -1.51535 0.00027 0.00000 0.00297 0.00297 -1.51238 D41 0.89756 0.00067 0.00000 0.00890 0.00885 0.90641 D42 -1.31833 0.00064 0.00000 0.00551 0.00573 -1.31260 D43 2.94859 0.00042 0.00000 0.00555 0.00561 2.95420 D44 -1.49821 0.00032 0.00000 0.00218 0.00214 -1.49606 D45 0.73299 0.00034 0.00000 0.00378 0.00377 0.73675 D46 2.77484 0.00039 0.00000 0.00480 0.00465 2.77949 D47 2.72209 0.00023 0.00000 -0.00022 -0.00020 2.72189 D48 -1.32990 0.00024 0.00000 0.00138 0.00142 -1.32848 D49 0.71195 0.00029 0.00000 0.00240 0.00230 0.71425 D50 0.63583 0.00030 0.00000 0.00168 0.00170 0.63753 D51 2.86702 0.00031 0.00000 0.00327 0.00332 2.87034 D52 -1.37431 0.00036 0.00000 0.00430 0.00420 -1.37011 D53 -1.41556 0.00033 0.00000 -0.07648 -0.07631 -1.49186 D54 2.81774 0.00027 0.00000 -0.07578 -0.07566 2.74209 D55 0.73472 0.00014 0.00000 -0.07042 -0.07026 0.66445 D56 0.47605 -0.00056 0.00000 -0.00944 -0.00932 0.46672 D57 2.69516 -0.00080 0.00000 -0.01757 -0.01752 2.67765 D58 -1.54818 -0.00077 0.00000 -0.00833 -0.00836 -1.55653 D59 -1.64559 -0.00036 0.00000 -0.01872 -0.01842 -1.66401 D60 0.57352 -0.00060 0.00000 -0.02685 -0.02661 0.54691 D61 2.61337 -0.00057 0.00000 -0.01761 -0.01746 2.59592 D62 2.59428 -0.00049 0.00000 -0.00936 -0.00921 2.58507 D63 -1.46980 -0.00073 0.00000 -0.01749 -0.01740 -1.48719 D64 0.57005 -0.00070 0.00000 -0.00825 -0.00824 0.56181 D65 -0.89849 0.00000 0.00000 0.07400 0.07389 -0.82460 D66 0.62256 -0.00029 0.00000 0.08322 0.08353 0.70609 D67 1.59316 -0.00025 0.00000 0.02725 0.02711 1.62027 D68 -0.61437 -0.00027 0.00000 0.02959 0.02966 -0.58471 D69 -2.67710 0.00007 0.00000 0.02502 0.02508 -2.65202 D70 0.55027 0.00015 0.00000 -0.02889 -0.02864 0.52163 D71 -0.95381 -0.00054 0.00000 -0.04636 -0.04663 -1.00044 D72 0.28965 -0.00066 0.00000 -0.00547 -0.00546 0.28419 D73 -1.48943 -0.00049 0.00000 -0.00974 -0.00970 -1.49912 D74 2.17015 -0.00062 0.00000 -0.00796 -0.00786 2.16229 D75 1.99866 -0.00033 0.00000 -0.00141 -0.00142 1.99724 D76 0.21959 -0.00017 0.00000 -0.00568 -0.00565 0.21393 D77 -2.40403 -0.00030 0.00000 -0.00390 -0.00381 -2.40784 D78 -1.78743 -0.00035 0.00000 -0.00006 -0.00024 -1.78766 D79 2.71668 -0.00018 0.00000 -0.00433 -0.00447 2.71221 D80 0.09307 -0.00031 0.00000 -0.00255 -0.00263 0.09044 D81 -2.37459 0.00063 0.00000 0.04098 0.04123 -2.33336 D82 2.25437 0.00046 0.00000 0.04090 0.04097 2.29534 D83 -0.33160 0.00046 0.00000 0.03860 0.03883 -0.29277 D84 2.09183 0.00041 0.00000 -0.03224 -0.03228 2.05955 D85 0.18170 0.00022 0.00000 -0.03457 -0.03461 0.14709 D86 -2.50848 0.00012 0.00000 -0.03317 -0.03317 -2.54165 D87 3.02796 -0.00059 0.00000 -0.01228 -0.01289 3.01507 D88 -2.61719 -0.00006 0.00000 0.01100 0.01175 -2.60544 D89 0.92142 -0.00001 0.00000 -0.01250 -0.01324 0.90818 D90 1.55946 0.00052 0.00000 0.01078 0.01139 1.57085 D91 -1.12044 -0.00070 0.00000 -0.01464 -0.01492 -1.13536 D92 -0.48240 -0.00016 0.00000 0.00864 0.00972 -0.47268 D93 1.69368 0.00017 0.00000 0.06457 0.06446 1.75815 D94 -2.46728 -0.00030 0.00000 0.06373 0.06367 -2.40361 D95 -0.38720 -0.00010 0.00000 0.05952 0.05952 -0.32768 D96 -1.62445 -0.00035 0.00000 -0.06680 -0.06667 -1.69113 D97 2.52005 -0.00034 0.00000 -0.06407 -0.06410 2.45595 D98 0.44371 -0.00008 0.00000 -0.06086 -0.06096 0.38275 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.162172 0.001800 NO RMS Displacement 0.022100 0.001200 NO Predicted change in Energy=-4.477927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180427 1.149083 0.026661 2 6 0 0.728142 1.736836 0.896103 3 6 0 0.625066 -0.980980 0.762321 4 6 0 -0.186578 -0.254700 -0.096918 5 1 0 -0.680461 1.759109 -0.723483 6 1 0 -0.646856 -0.721207 -0.965562 7 6 0 1.189842 1.048158 2.162026 8 1 0 2.272637 1.179391 2.256304 9 1 0 0.760879 1.554850 3.036835 10 6 0 0.772430 -0.438951 2.173718 11 1 0 1.437449 -1.060895 2.783012 12 1 0 -0.225860 -0.511869 2.630156 13 1 0 0.731459 -2.054868 0.621796 14 1 0 0.864261 2.817174 0.871360 15 6 0 2.698402 -0.301090 -0.012649 16 1 0 2.597772 -1.093971 -0.736885 17 6 0 2.628615 1.065900 -0.244256 18 1 0 2.287399 1.567532 -1.134387 19 6 0 4.442894 0.674415 1.021329 20 1 0 5.356198 0.573498 0.407992 21 1 0 4.697544 0.909463 2.060080 22 8 0 3.622409 1.713745 0.482013 23 8 0 3.680653 -0.517570 0.971694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388121 0.000000 3 C 2.393153 2.723058 0.000000 4 C 1.409225 2.406038 1.387279 0.000000 5 H 1.088523 2.146559 3.379364 2.166086 0.000000 6 H 2.167959 3.376150 2.161214 1.088130 2.492328 7 C 2.539214 1.513276 2.528941 2.948694 3.511359 8 H 3.315079 2.132219 3.100594 3.693510 4.235091 9 H 3.179914 2.148703 3.409148 3.740662 4.032267 10 C 2.835426 2.523551 1.519064 2.471727 3.916138 11 H 3.885742 3.448310 2.179345 3.403148 4.973276 12 H 3.088529 2.995619 2.105457 2.739455 4.075647 13 H 3.383936 3.801615 1.088257 2.144750 4.283657 14 H 2.141826 1.089161 3.807240 3.387955 2.459511 15 C 3.223694 2.976726 2.315502 2.886584 4.020748 16 H 3.651395 3.765055 2.480313 2.977674 4.345924 17 C 2.823302 2.315680 3.035972 3.113038 3.414700 18 H 2.759221 2.565704 3.585494 3.243060 3.002289 19 C 4.752870 3.865722 4.169320 4.852396 5.519937 20 H 5.579510 4.796928 4.992551 5.627008 6.255171 21 H 5.290256 4.218476 4.673652 5.464665 6.114986 22 O 3.871402 2.923831 4.040319 4.326468 4.468777 23 O 4.310308 3.715560 3.097612 4.020760 5.203480 6 7 8 9 10 6 H 0.000000 7 C 4.035581 0.000000 8 H 4.745117 1.094786 0.000000 9 H 4.814700 1.098198 1.742300 0.000000 10 C 3.456750 1.544623 2.208274 2.172635 0.000000 11 H 4.302502 2.212473 2.448233 2.713723 1.095584 12 H 3.626327 2.158018 3.040167 2.326019 1.100107 13 H 2.489601 3.494452 3.937929 4.343195 2.240833 14 H 4.263555 2.213874 2.565916 2.508671 3.508122 15 C 3.503611 2.970763 2.742490 4.061756 2.916947 16 H 3.273967 3.869711 3.772674 4.963002 3.497504 17 C 3.800361 2.803671 2.528320 3.806976 3.399500 18 H 3.725142 3.512936 3.412867 4.441792 4.155077 19 C 5.639243 3.467451 2.547583 4.288900 4.004983 20 H 6.292820 4.545378 3.645781 5.384313 5.015354 21 H 6.354227 3.511922 2.447762 4.107055 4.151825 22 O 5.123582 3.030319 2.292494 3.839365 3.952006 23 O 4.745710 3.173725 2.551943 4.133378 3.147826 11 12 13 14 15 11 H 0.000000 12 H 1.758235 0.000000 13 H 2.481382 2.707548 0.000000 14 H 4.361465 3.919726 4.880237 0.000000 15 C 3.159593 3.947171 2.710558 3.724126 0.000000 16 H 3.706362 4.432686 2.500492 4.570401 1.078566 17 C 3.886706 4.347370 3.753457 2.724794 1.388227 18 H 4.793439 4.981181 4.315891 2.758613 2.217874 19 C 3.891982 5.078667 4.624215 4.173790 2.250328 20 H 4.865035 6.105359 5.323743 5.042449 2.829439 21 H 3.877262 5.156072 5.156137 4.443700 3.123814 22 O 4.215125 4.937312 4.751797 2.996085 2.271132 23 O 2.933946 4.243981 3.344168 4.366079 1.407342 16 17 18 19 20 16 H 0.000000 17 C 2.215554 0.000000 18 H 2.708863 1.077217 0.000000 19 C 3.102093 2.246459 3.176623 0.000000 20 H 3.420543 2.847384 3.575551 1.104759 0.000000 21 H 4.030608 3.100790 4.055424 1.095032 1.809998 22 O 3.227826 1.390969 2.101518 1.429778 2.076455 23 O 2.103357 2.256700 3.274811 1.415734 2.077413 21 22 23 21 H 0.000000 22 O 2.071974 0.000000 23 O 2.062783 2.285158 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 1.972828 -1.110166 -0.402867 2 6 0 1.007090 -1.287835 0.578288 3 6 0 1.401443 1.213690 -0.422663 4 6 0 2.129655 0.169000 -0.973001 5 1 0 2.403813 -1.978364 -0.898212 6 1 0 2.636672 0.278593 -1.929531 7 6 0 0.623092 -0.182049 1.537343 8 1 0 -0.467457 -0.164511 1.631954 9 1 0 0.995857 -0.418013 2.543030 10 6 0 1.197863 1.177510 1.082262 11 1 0 0.604013 2.027970 1.434915 12 1 0 2.198584 1.292638 1.524458 13 1 0 1.410921 2.188628 -0.906099 14 1 0 0.755674 -2.297815 0.899226 15 6 0 -0.733573 0.533896 -1.006731 16 1 0 -0.548941 1.033915 -1.944385 17 6 0 -0.811241 -0.833786 -0.781816 18 1 0 -0.526626 -1.629357 -1.449991 19 6 0 -2.571919 0.130241 0.226770 20 1 0 -3.469600 0.118942 -0.417072 21 1 0 -2.849490 0.272589 1.276430 22 8 0 -1.868285 -1.105782 0.080433 23 8 0 -1.686071 1.157254 -0.179213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9673403 0.9975907 0.9302207 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 650.7137525510 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= 0.999992 -0.003107 0.001936 -0.001440 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.483043464 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374040 -0.000066329 0.000203551 2 6 -0.002958542 0.001577093 0.000445751 3 6 -0.002710954 -0.000112233 0.000832230 4 6 0.000790047 -0.000242964 -0.000628713 5 1 -0.000007376 0.000004670 0.000029165 6 1 -0.000041113 0.000017562 -0.000000889 7 6 -0.000097767 -0.000153349 0.001158542 8 1 -0.001182958 -0.000116411 0.002678096 9 1 -0.001595034 0.000069560 -0.000617069 10 6 -0.000112044 -0.000539433 -0.000715703 11 1 0.002431099 0.002763012 -0.001561273 12 1 0.000731004 -0.000706942 0.001348774 13 1 -0.000461997 -0.000089956 0.000680282 14 1 0.000331885 -0.000061485 -0.000626459 15 6 0.002407689 0.000407279 -0.001092854 16 1 -0.000792814 0.000270067 -0.000146443 17 6 0.003871973 -0.001532237 -0.000518472 18 1 0.000793146 0.000415962 0.000028265 19 6 -0.000887287 0.000226811 -0.000494774 20 1 0.000042607 0.000368627 0.000040689 21 1 -0.000480634 -0.000300045 -0.001186485 22 8 0.000110080 -0.000498997 0.001197244 23 8 0.000193031 -0.001700264 -0.001053453 ------------------------------------------------------------------- Cartesian Forces: Max 0.003871973 RMS 0.001138702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003603060 RMS 0.000515158 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 16 18 19 21 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 --- 0.00057 0.00145 0.00200 0.00730 0.01206 Eigenvalues --- 0.01386 0.01403 0.01433 0.01546 0.01644 Eigenvalues --- 0.01868 0.02089 0.02110 0.02344 0.02454 Eigenvalues --- 0.03228 0.03277 0.03433 0.03726 0.04224 Eigenvalues --- 0.04407 0.04558 0.04909 0.05167 0.05290 Eigenvalues --- 0.05762 0.05864 0.06332 0.07091 0.07252 Eigenvalues --- 0.08864 0.09200 0.10924 0.11813 0.12011 Eigenvalues --- 0.12319 0.15327 0.16141 0.17719 0.19739 Eigenvalues --- 0.23079 0.23894 0.26351 0.27766 0.28970 Eigenvalues --- 0.29697 0.30685 0.32100 0.32509 0.32871 Eigenvalues --- 0.34294 0.35295 0.35301 0.35462 0.35478 Eigenvalues --- 0.36224 0.38190 0.38353 0.41131 0.41146 Eigenvalues --- 0.435721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D65 D66 D53 D54 1 0.56461 -0.22927 -0.22469 0.19355 0.18690 D55 D60 A25 D61 D63 1 0.17039 0.15347 0.14765 0.14435 0.14298 RFO step: Lambda0=3.579362670D-03 Lambda=-1.66718438D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.01991154 RMS(Int)= 0.00454623 Iteration 2 RMS(Cart)= 0.00385153 RMS(Int)= 0.00038271 Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00038264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038264 Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62317 0.00017 0.00000 0.00047 0.00046 2.62363 R2 2.66305 0.00028 0.00000 -0.00106 -0.00102 2.66203 R3 2.05701 -0.00001 0.00000 0.00007 0.00007 2.05708 R4 2.85968 0.00104 0.00000 0.00129 0.00116 2.86084 R5 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R6 4.37600 0.00360 0.00000 0.00000 0.00000 4.37600 R7 2.62158 0.00005 0.00000 0.00079 0.00085 2.62243 R8 2.87061 0.00035 0.00000 0.00113 0.00114 2.87175 R9 2.05651 -0.00005 0.00000 -0.00010 -0.00010 2.05640 R10 4.37567 0.00219 0.00000 0.00000 0.00000 4.37567 R11 2.05627 0.00001 0.00000 -0.00006 -0.00006 2.05621 R12 2.06885 0.00022 0.00000 0.00167 0.00214 2.07098 R13 2.07529 0.00016 0.00000 0.00008 0.00008 2.07537 R14 2.91891 -0.00065 0.00000 0.00037 0.00041 2.91932 R15 4.62560 0.00138 0.00000 0.11979 0.12035 4.74595 R16 2.07035 -0.00089 0.00000 0.00031 -0.00022 2.07014 R17 2.07890 -0.00006 0.00000 0.00028 0.00028 2.07918 R18 7.32696 -0.00162 0.00000 0.26227 0.26151 7.58847 R19 2.03819 -0.00003 0.00000 0.00031 0.00031 2.03850 R20 2.62337 -0.00019 0.00000 0.00206 0.00197 2.62534 R21 2.65949 -0.00076 0.00000 0.00374 0.00384 2.66333 R22 2.03564 -0.00008 0.00000 -0.00001 -0.00001 2.03564 R23 2.62855 -0.00053 0.00000 -0.00055 -0.00025 2.62830 R24 2.08769 -0.00002 0.00000 0.00033 0.00033 2.08802 R25 2.06931 -0.00041 0.00000 -0.00067 -0.00038 2.06893 R26 2.70189 -0.00127 0.00000 0.00013 0.00024 2.70213 R27 2.67535 0.00058 0.00000 -0.00163 -0.00144 2.67391 A1 2.07095 -0.00003 0.00000 -0.00031 -0.00043 2.07052 A2 2.08865 0.00005 0.00000 -0.00071 -0.00067 2.08799 A3 2.08957 0.00001 0.00000 0.00000 0.00006 2.08963 A4 2.13054 -0.00013 0.00000 -0.00041 -0.00044 2.13010 A5 2.08009 0.00007 0.00000 -0.00023 -0.00023 2.07986 A6 1.67705 0.00014 0.00000 -0.00911 -0.00889 1.66815 A7 2.01781 0.00007 0.00000 0.00071 0.00075 2.01856 A8 1.60051 -0.00020 0.00000 0.00695 0.00668 1.60719 A9 1.74531 -0.00001 0.00000 0.00244 0.00240 1.74771 A10 2.03244 0.00016 0.00000 -0.00555 -0.00545 2.02700 A11 2.08729 -0.00001 0.00000 -0.00064 -0.00065 2.08665 A12 1.73438 0.00012 0.00000 -0.00198 -0.00192 1.73246 A13 2.05172 -0.00006 0.00000 0.00211 0.00199 2.05371 A14 1.69041 -0.00007 0.00000 0.00837 0.00825 1.69866 A15 1.73046 -0.00022 0.00000 0.00199 0.00203 1.73249 A16 2.05402 0.00009 0.00000 -0.00057 -0.00060 2.05342 A17 2.09315 -0.00002 0.00000 0.00034 0.00034 2.09348 A18 2.11469 -0.00005 0.00000 0.00081 0.00084 2.11553 A19 1.89573 -0.00032 0.00000 -0.00244 -0.00367 1.89206 A20 1.91477 -0.00005 0.00000 -0.00035 -0.00027 1.91450 A21 1.94124 0.00007 0.00000 -0.00347 -0.00333 1.93791 A22 1.83633 0.00035 0.00000 0.00202 0.00259 1.83892 A23 1.96279 -0.00004 0.00000 0.00274 0.00339 1.96618 A24 1.90988 0.00001 0.00000 0.00175 0.00155 1.91142 A25 2.85669 -0.00076 0.00000 0.02276 0.02024 2.87693 A26 1.94197 0.00032 0.00000 -0.00339 -0.00382 1.93816 A27 1.95308 0.00015 0.00000 0.00984 0.01028 1.96337 A28 1.84815 0.00016 0.00000 -0.00034 -0.00017 1.84798 A29 1.96787 -0.00044 0.00000 -0.00105 -0.00114 1.96673 A30 1.88828 -0.00025 0.00000 0.00029 0.00056 1.88885 A31 1.85714 0.00008 0.00000 -0.00575 -0.00612 1.85102 A32 1.68927 0.00082 0.00000 -0.03206 -0.03215 1.65712 A33 1.49607 0.00016 0.00000 -0.00337 -0.00337 1.49270 A34 1.87545 0.00009 0.00000 -0.00414 -0.00412 1.87132 A35 1.92378 -0.00033 0.00000 0.01720 0.01725 1.94103 A36 2.22328 -0.00001 0.00000 -0.00076 -0.00080 2.22248 A37 2.00611 -0.00005 0.00000 -0.00116 -0.00108 2.00503 A38 1.87889 0.00008 0.00000 -0.00284 -0.00296 1.87594 A39 1.81770 -0.00017 0.00000 -0.00226 -0.00255 1.81515 A40 1.58284 -0.00006 0.00000 -0.00042 -0.00032 1.58252 A41 1.76633 0.00009 0.00000 0.00251 0.00271 1.76904 A42 2.22981 -0.00006 0.00000 -0.00091 -0.00088 2.22892 A43 1.91304 0.00034 0.00000 0.00005 0.00003 1.91307 A44 2.02737 -0.00021 0.00000 0.00116 0.00116 2.02852 A45 1.93264 -0.00002 0.00000 -0.00106 -0.00102 1.93163 A46 1.90858 -0.00007 0.00000 -0.00225 -0.00209 1.90649 A47 1.92701 -0.00003 0.00000 0.00042 0.00041 1.92742 A48 1.91265 -0.00063 0.00000 0.00144 0.00152 1.91416 A49 1.91685 0.00015 0.00000 0.00247 0.00250 1.91935 A50 1.86486 0.00061 0.00000 -0.00103 -0.00133 1.86352 A51 0.65691 -0.00006 0.00000 -0.03531 -0.03414 0.62277 A52 1.43976 0.00075 0.00000 -0.02751 -0.02853 1.41123 A53 1.44270 0.00023 0.00000 -0.03340 -0.03369 1.40901 A54 1.84251 -0.00042 0.00000 -0.00467 -0.00482 1.83769 A55 1.84501 -0.00062 0.00000 -0.00652 -0.00665 1.83836 D1 -0.55168 0.00013 0.00000 -0.00231 -0.00224 -0.55392 D2 2.95474 0.00005 0.00000 -0.00264 -0.00267 2.95207 D3 1.12138 -0.00004 0.00000 0.00008 -0.00004 1.12133 D4 2.86776 0.00001 0.00000 0.00174 0.00185 2.86961 D5 0.09099 -0.00007 0.00000 0.00140 0.00142 0.09241 D6 -1.74237 -0.00016 0.00000 0.00412 0.00405 -1.73832 D7 0.11349 -0.00019 0.00000 0.00777 0.00784 0.12132 D8 -2.81030 -0.00025 0.00000 0.00472 0.00481 -2.80548 D9 2.97709 -0.00007 0.00000 0.00361 0.00362 2.98071 D10 0.05330 -0.00012 0.00000 0.00056 0.00060 0.05390 D11 2.38244 0.00014 0.00000 -0.01477 -0.01487 2.36757 D12 -1.90221 0.00035 0.00000 -0.01389 -0.01394 -1.91615 D13 0.21327 0.00038 0.00000 -0.01420 -0.01436 0.19891 D14 -1.11187 0.00021 0.00000 -0.01462 -0.01463 -1.12650 D15 0.88667 0.00042 0.00000 -0.01374 -0.01370 0.87296 D16 3.00215 0.00045 0.00000 -0.01405 -0.01412 2.98803 D17 0.66732 0.00011 0.00000 -0.00834 -0.00852 0.65880 D18 2.66586 0.00032 0.00000 -0.00747 -0.00760 2.65826 D19 -1.50185 0.00035 0.00000 -0.00778 -0.00801 -1.50986 D20 -1.24845 0.00057 0.00000 -0.02333 -0.02330 -1.27175 D21 1.00980 0.00044 0.00000 -0.02493 -0.02490 0.98490 D22 3.04944 0.00022 0.00000 -0.02355 -0.02348 3.02596 D23 0.88968 0.00043 0.00000 -0.02367 -0.02372 0.86597 D24 -3.13526 0.00030 0.00000 -0.02528 -0.02532 3.12261 D25 -1.09562 0.00008 0.00000 -0.02390 -0.02390 -1.11952 D26 2.92096 0.00046 0.00000 -0.02118 -0.02122 2.89975 D27 -1.10398 0.00033 0.00000 -0.02279 -0.02282 -1.12680 D28 0.93566 0.00011 0.00000 -0.02141 -0.02139 0.91427 D29 0.62205 -0.00020 0.00000 0.00232 0.00235 0.62440 D30 -2.74018 -0.00014 0.00000 0.00534 0.00535 -2.73484 D31 -3.02130 -0.00005 0.00000 -0.00560 -0.00555 -3.02685 D32 -0.10035 0.00001 0.00000 -0.00258 -0.00255 -0.10291 D33 -1.16770 -0.00023 0.00000 -0.00469 -0.00456 -1.17226 D34 1.75326 -0.00017 0.00000 -0.00167 -0.00157 1.75169 D35 -0.90985 0.00059 0.00000 -0.01922 -0.01929 -0.92914 D36 -3.12885 0.00080 0.00000 -0.02290 -0.02288 3.13146 D37 1.13795 0.00055 0.00000 -0.02085 -0.02070 1.11724 D38 2.72301 0.00042 0.00000 -0.01072 -0.01082 2.71219 D39 0.50400 0.00064 0.00000 -0.01440 -0.01440 0.48960 D40 -1.51238 0.00038 0.00000 -0.01235 -0.01223 -1.52461 D41 0.90641 0.00073 0.00000 -0.01832 -0.01840 0.88801 D42 -1.31260 0.00094 0.00000 -0.02200 -0.02198 -1.33458 D43 2.95420 0.00068 0.00000 -0.01995 -0.01981 2.93439 D44 -1.49606 0.00043 0.00000 -0.01665 -0.01667 -1.51273 D45 0.73675 0.00048 0.00000 -0.01923 -0.01924 0.71751 D46 2.77949 0.00045 0.00000 -0.01569 -0.01581 2.76368 D47 2.72189 0.00026 0.00000 -0.01255 -0.01265 2.70923 D48 -1.32848 0.00031 0.00000 -0.01513 -0.01523 -1.34371 D49 0.71425 0.00028 0.00000 -0.01159 -0.01179 0.70246 D50 0.63753 0.00039 0.00000 -0.01732 -0.01731 0.62021 D51 2.87034 0.00044 0.00000 -0.01989 -0.01989 2.85045 D52 -1.37011 0.00041 0.00000 -0.01636 -0.01645 -1.38656 D53 -1.49186 0.00021 0.00000 0.13416 0.13443 -1.35744 D54 2.74209 0.00024 0.00000 0.13469 0.13517 2.87725 D55 0.66445 0.00003 0.00000 0.12983 0.12982 0.79427 D56 0.46672 -0.00069 0.00000 0.02327 0.02338 0.49011 D57 2.67765 -0.00058 0.00000 0.03291 0.03322 2.71086 D58 -1.55653 -0.00091 0.00000 0.02538 0.02537 -1.53116 D59 -1.66401 -0.00029 0.00000 0.02700 0.02816 -1.63585 D60 0.54691 -0.00018 0.00000 0.03664 0.03800 0.58491 D61 2.59592 -0.00051 0.00000 0.02912 0.03015 2.62607 D62 2.58507 -0.00070 0.00000 0.02174 0.02191 2.60698 D63 -1.48719 -0.00059 0.00000 0.03138 0.03174 -1.45545 D64 0.56181 -0.00092 0.00000 0.02386 0.02389 0.58571 D65 -0.82460 0.00016 0.00000 -0.13392 -0.13462 -0.95923 D66 0.70609 -0.00043 0.00000 -0.15031 -0.15014 0.55595 D67 1.62027 -0.00034 0.00000 -0.02065 -0.01998 1.60029 D68 -0.58471 -0.00054 0.00000 -0.02324 -0.02232 -0.60703 D69 -2.65202 -0.00003 0.00000 -0.01934 -0.01850 -2.67052 D70 0.52163 0.00068 0.00000 0.02650 0.02549 0.54712 D71 -1.00044 -0.00025 0.00000 0.02611 0.02551 -0.97493 D72 0.28419 -0.00069 0.00000 0.02318 0.02309 0.30728 D73 -1.49912 -0.00043 0.00000 0.02605 0.02605 -1.47308 D74 2.16229 -0.00054 0.00000 0.02500 0.02500 2.18729 D75 1.99724 -0.00042 0.00000 0.01499 0.01493 2.01217 D76 0.21393 -0.00016 0.00000 0.01785 0.01788 0.23181 D77 -2.40784 -0.00026 0.00000 0.01680 0.01684 -2.39100 D78 -1.78766 -0.00039 0.00000 0.00667 0.00658 -1.78108 D79 2.71221 -0.00013 0.00000 0.00953 0.00953 2.72174 D80 0.09044 -0.00024 0.00000 0.00848 0.00849 0.09893 D81 -2.33336 0.00035 0.00000 -0.02935 -0.02931 -2.36267 D82 2.29534 0.00035 0.00000 -0.03347 -0.03348 2.26186 D83 -0.29277 0.00033 0.00000 -0.02659 -0.02654 -0.31931 D84 2.05955 0.00025 0.00000 0.01164 0.01136 2.07090 D85 0.14709 0.00028 0.00000 0.01302 0.01297 0.16006 D86 -2.54165 0.00017 0.00000 0.01275 0.01269 -2.52897 D87 3.01507 -0.00031 0.00000 0.02730 0.02652 3.04159 D88 -2.60544 -0.00041 0.00000 -0.00559 -0.00498 -2.61042 D89 0.90818 0.00020 0.00000 0.02983 0.02878 0.93696 D90 1.57085 0.00010 0.00000 -0.00306 -0.00272 1.56813 D91 -1.13536 -0.00026 0.00000 0.02878 0.02804 -1.10731 D92 -0.47268 -0.00036 0.00000 -0.00410 -0.00346 -0.47614 D93 1.75815 0.00010 0.00000 -0.03171 -0.03178 1.72637 D94 -2.40361 -0.00036 0.00000 -0.03353 -0.03340 -2.43701 D95 -0.32768 -0.00018 0.00000 -0.03039 -0.03036 -0.35804 D96 -1.69113 -0.00023 0.00000 0.03840 0.03837 -1.65275 D97 2.45595 -0.00029 0.00000 0.03780 0.03770 2.49366 D98 0.38275 0.00003 0.00000 0.03533 0.03530 0.41806 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.114508 0.001800 NO RMS Displacement 0.022904 0.001200 NO Predicted change in Energy= 8.090908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172199 1.151372 0.028333 2 6 0 0.730643 1.732848 0.908291 3 6 0 0.622998 -0.983106 0.760713 4 6 0 -0.176670 -0.250939 -0.105458 5 1 0 -0.664274 1.766832 -0.722690 6 1 0 -0.626855 -0.711488 -0.982493 7 6 0 1.181878 1.035106 2.173759 8 1 0 2.267486 1.153434 2.265883 9 1 0 0.758253 1.545598 3.049012 10 6 0 0.742344 -0.445881 2.177232 11 1 0 1.377753 -1.073683 2.811402 12 1 0 -0.268702 -0.503711 2.607356 13 1 0 0.727178 -2.056735 0.617006 14 1 0 0.868281 2.813136 0.890722 15 6 0 2.705284 -0.302798 0.010500 16 1 0 2.615848 -1.104853 -0.705297 17 6 0 2.627007 1.061686 -0.238758 18 1 0 2.274397 1.549049 -1.132364 19 6 0 4.460604 0.690920 0.997585 20 1 0 5.348587 0.575185 0.350305 21 1 0 4.758138 0.944363 2.020273 22 8 0 3.624241 1.723588 0.469644 23 8 0 3.691647 -0.496871 0.998303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388367 0.000000 3 C 2.392639 2.722090 0.000000 4 C 1.408687 2.405476 1.387729 0.000000 5 H 1.088560 2.146403 3.379307 2.165672 0.000000 6 H 2.167656 3.375299 2.162100 1.088100 2.492182 7 C 2.539664 1.513891 2.526307 2.948626 3.511853 8 H 3.310393 2.130883 3.087828 3.683670 4.231198 9 H 3.185224 2.149072 3.413056 3.748641 4.037110 10 C 2.829377 2.521351 1.519665 2.468454 3.909504 11 H 3.885704 3.452130 2.187049 3.406055 4.972746 12 H 3.065937 2.981226 2.105953 2.726118 4.049820 13 H 3.383396 3.800763 1.088202 2.144713 4.283759 14 H 2.141909 1.089163 3.806379 3.387161 2.458978 15 C 3.224103 2.974742 2.315503 2.884753 4.021798 16 H 3.660871 3.769643 2.476986 2.981130 4.359597 17 C 2.813350 2.315680 3.032519 3.098606 3.400581 18 H 2.737006 2.565390 3.566885 3.209708 2.975072 19 C 4.755453 3.873782 4.193529 4.858818 5.511924 20 H 5.560103 4.793426 4.992785 5.605236 6.223009 21 H 5.321551 4.251932 4.732971 5.504527 6.132117 22 O 3.864601 2.926671 4.051959 4.321623 4.451391 23 O 4.311248 3.707734 3.116004 4.030217 5.201944 6 7 8 9 10 6 H 0.000000 7 C 4.035348 0.000000 8 H 4.733613 1.095917 0.000000 9 H 4.823484 1.098238 1.744954 0.000000 10 C 3.453855 1.544838 2.211725 2.173992 0.000000 11 H 4.306191 2.211774 2.459525 2.702012 1.095469 12 H 3.613649 2.158737 3.048768 2.334388 1.100257 13 H 2.490279 3.491378 3.923842 4.346542 2.242630 14 H 4.262317 2.214931 2.569719 2.505388 3.506018 15 C 3.500887 2.964868 2.720116 4.054633 2.927172 16 H 3.278215 3.863245 3.748217 4.956852 3.500463 17 C 3.779537 2.812355 2.531975 3.812589 3.414926 18 H 3.680999 3.519685 3.421204 4.447764 4.156965 19 C 5.636461 3.500270 2.575318 4.318127 4.063169 20 H 6.256020 4.571431 3.673826 5.412567 5.059419 21 H 6.384089 3.580703 2.511451 4.173592 4.252531 22 O 5.109805 3.056657 2.322140 3.859883 3.990963 23 O 4.755951 3.166637 2.521607 4.120908 3.176612 11 12 13 14 15 11 H 0.000000 12 H 1.754229 0.000000 13 H 2.490987 2.713882 0.000000 14 H 4.365310 3.903977 4.879598 0.000000 15 C 3.194003 3.953305 2.712388 3.722689 0.000000 16 H 3.728408 4.433472 2.494321 4.577326 1.078729 17 C 3.927329 4.351547 3.750498 2.726980 1.389271 18 H 4.820371 4.966556 4.296028 2.769108 2.218364 19 C 3.988449 5.136617 4.651120 4.173728 2.245653 20 H 4.954118 6.149165 5.324994 5.037224 2.805953 21 H 4.015644 5.264097 5.217700 4.460851 3.131901 22 O 4.284304 4.968468 4.765033 2.993282 2.271901 23 O 2.995688 4.274747 3.371445 4.351910 1.409373 16 17 18 19 20 16 H 0.000000 17 C 2.216230 0.000000 18 H 2.709644 1.077212 0.000000 19 C 3.086702 2.242340 3.170578 0.000000 20 H 3.377082 2.826779 3.549276 1.104935 0.000000 21 H 4.027086 3.107846 4.058784 1.094829 1.809341 22 O 3.224504 1.390836 2.102135 1.429905 2.075197 23 O 2.104576 2.256741 3.276298 1.414971 2.077175 21 22 23 21 H 0.000000 22 O 2.073009 0.000000 23 O 2.063730 2.283520 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 1.955485 -1.134959 -0.384894 2 6 0 0.998895 -1.272512 0.611890 3 6 0 1.412963 1.194069 -0.462494 4 6 0 2.118083 0.124155 -0.995299 5 1 0 2.369084 -2.022673 -0.860144 6 1 0 2.611250 0.199395 -1.962298 7 6 0 0.638938 -0.133898 1.542404 8 1 0 -0.452389 -0.093866 1.634257 9 1 0 1.008233 -0.351442 2.553553 10 6 0 1.243700 1.198792 1.047707 11 1 0 0.688249 2.073019 1.404434 12 1 0 2.257870 1.291958 1.464054 13 1 0 1.430246 2.155444 -0.972048 14 1 0 0.739438 -2.269778 0.964620 15 6 0 -0.738455 0.526617 -0.998650 16 1 0 -0.563776 1.015230 -1.944378 17 6 0 -0.817326 -0.839344 -0.757810 18 1 0 -0.528786 -1.642094 -1.415628 19 6 0 -2.587995 0.135172 0.213344 20 1 0 -3.461780 0.114818 -0.462649 21 1 0 -2.904945 0.286797 1.250264 22 8 0 -1.878066 -1.101121 0.102846 23 8 0 -1.689237 1.157951 -0.171750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9700688 0.9925448 0.9259416 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 650.2051200846 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= 0.999925 0.011461 -0.002743 0.003219 Ang= 1.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.482239118 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409446 0.000079887 -0.000011407 2 6 -0.003132550 0.001603525 0.000555133 3 6 -0.002874089 -0.000471190 0.001411140 4 6 0.000592680 -0.000489455 -0.000648685 5 1 -0.000030764 -0.000013211 0.000018156 6 1 -0.000017561 -0.000011113 -0.000006035 7 6 0.000240297 0.000167458 0.000441585 8 1 -0.001706036 -0.000744686 0.003053283 9 1 -0.001507468 -0.000036778 -0.000597006 10 6 0.000336396 0.000394706 -0.000270973 11 1 0.003112451 0.002308172 -0.002230197 12 1 0.000584941 -0.000264603 0.001159903 13 1 -0.000305718 -0.000081080 0.000646702 14 1 0.000426142 -0.000082159 -0.000661228 15 6 0.002309598 0.000410322 -0.001187175 16 1 -0.000927161 0.000266075 -0.000154441 17 6 0.003976622 -0.001662109 -0.000383174 18 1 0.000857235 0.000427667 0.000008402 19 6 -0.000580384 0.000304306 -0.000176921 20 1 0.000047346 0.000278862 -0.000033631 21 1 -0.000980697 -0.000359260 -0.001061566 22 8 -0.000163322 -0.000594008 0.001575584 23 8 0.000151489 -0.001431331 -0.001447449 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976622 RMS 0.001207347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003460430 RMS 0.000528225 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 21 22 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 --- 0.00069 0.00153 0.00252 0.00675 0.01204 Eigenvalues --- 0.01387 0.01404 0.01437 0.01547 0.01643 Eigenvalues --- 0.01873 0.02075 0.02113 0.02340 0.02449 Eigenvalues --- 0.03211 0.03273 0.03417 0.03715 0.04201 Eigenvalues --- 0.04398 0.04547 0.04888 0.05158 0.05285 Eigenvalues --- 0.05743 0.05853 0.06304 0.07065 0.07240 Eigenvalues --- 0.08851 0.09184 0.10886 0.11809 0.11982 Eigenvalues --- 0.12298 0.15205 0.16098 0.17607 0.19637 Eigenvalues --- 0.22994 0.23810 0.26262 0.27631 0.28760 Eigenvalues --- 0.29545 0.30626 0.32085 0.32503 0.32867 Eigenvalues --- 0.34261 0.35289 0.35300 0.35459 0.35472 Eigenvalues --- 0.36161 0.38190 0.38350 0.41099 0.41125 Eigenvalues --- 0.435341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D66 D55 D54 D53 1 0.47577 -0.37670 0.33861 0.33288 0.33001 D65 R15 A53 D94 D96 1 -0.31553 0.26630 -0.07919 -0.07202 0.07163 RFO step: Lambda0=1.636010363D-03 Lambda=-2.98009579D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.02304665 RMS(Int)= 0.00695737 Iteration 2 RMS(Cart)= 0.00226831 RMS(Int)= 0.00105199 Iteration 3 RMS(Cart)= 0.00004428 RMS(Int)= 0.00105122 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00105122 Iteration 1 RMS(Cart)= 0.00014495 RMS(Int)= 0.00007315 Iteration 2 RMS(Cart)= 0.00004356 RMS(Int)= 0.00008076 Iteration 3 RMS(Cart)= 0.00001513 RMS(Int)= 0.00008645 Iteration 4 RMS(Cart)= 0.00000533 RMS(Int)= 0.00008875 Iteration 5 RMS(Cart)= 0.00000188 RMS(Int)= 0.00008959 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00008989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62363 0.00037 0.00000 0.00042 0.00062 2.62426 R2 2.66203 0.00048 0.00000 0.00212 0.00264 2.66467 R3 2.05708 -0.00001 0.00000 0.00003 0.00003 2.05711 R4 2.86084 0.00103 0.00000 -0.00217 -0.00150 2.85934 R5 2.05822 -0.00002 0.00000 -0.00032 -0.00032 2.05790 R6 4.37600 0.00346 0.00000 0.00000 0.00000 4.37600 R7 2.62243 0.00014 0.00000 0.00118 0.00136 2.62379 R8 2.87175 0.00007 0.00000 -0.00459 -0.00473 2.86702 R9 2.05640 -0.00004 0.00000 -0.00009 -0.00009 2.05631 R10 4.37567 0.00216 0.00000 0.00000 0.00000 4.37567 R11 2.05621 0.00002 0.00000 -0.00002 -0.00002 2.05619 R12 2.07098 -0.00019 0.00000 -0.00101 -0.00126 2.06972 R13 2.07537 0.00009 0.00000 0.00075 0.00075 2.07612 R14 2.91932 -0.00105 0.00000 -0.00193 -0.00298 2.91634 R15 4.74595 0.00150 0.00000 0.23460 0.23461 4.98056 R16 2.07014 -0.00077 0.00000 -0.00781 -0.00699 2.06315 R17 2.07918 -0.00007 0.00000 -0.00028 -0.00028 2.07891 R18 7.58847 -0.00223 0.00000 0.15673 0.15787 7.74634 R19 2.03850 -0.00002 0.00000 0.00025 0.00025 2.03875 R20 2.62534 -0.00032 0.00000 0.00030 0.00016 2.62550 R21 2.66333 -0.00093 0.00000 0.00552 0.00636 2.66968 R22 2.03564 -0.00009 0.00000 -0.00030 -0.00030 2.03533 R23 2.62830 -0.00041 0.00000 0.00230 0.00086 2.62916 R24 2.08802 0.00003 0.00000 0.00062 0.00062 2.08864 R25 2.06893 -0.00056 0.00000 -0.00040 -0.00063 2.06830 R26 2.70213 -0.00129 0.00000 -0.00039 -0.00222 2.69991 R27 2.67391 0.00048 0.00000 0.00127 0.00204 2.67595 A1 2.07052 -0.00012 0.00000 -0.00062 -0.00075 2.06977 A2 2.08799 0.00013 0.00000 0.00063 0.00070 2.08869 A3 2.08963 0.00003 0.00000 -0.00041 -0.00047 2.08916 A4 2.13010 -0.00010 0.00000 -0.00666 -0.00730 2.12281 A5 2.07986 0.00009 0.00000 0.00400 0.00410 2.08396 A6 1.66815 0.00021 0.00000 -0.00211 -0.00235 1.66580 A7 2.01856 0.00006 0.00000 0.00056 0.00116 2.01972 A8 1.60719 -0.00033 0.00000 0.01248 0.01306 1.62025 A9 1.74771 -0.00002 0.00000 -0.00478 -0.00532 1.74240 A10 2.02700 0.00014 0.00000 0.00443 0.00372 2.03072 A11 2.08665 -0.00006 0.00000 -0.00036 0.00002 2.08667 A12 1.73246 0.00015 0.00000 0.00323 0.00315 1.73561 A13 2.05371 0.00004 0.00000 -0.00094 -0.00088 2.05282 A14 1.69866 -0.00021 0.00000 -0.00486 -0.00424 1.69442 A15 1.73249 -0.00016 0.00000 -0.00457 -0.00461 1.72788 A16 2.05342 0.00006 0.00000 0.00067 0.00066 2.05408 A17 2.09348 0.00003 0.00000 -0.00117 -0.00117 2.09231 A18 2.11553 -0.00008 0.00000 -0.00048 -0.00048 2.11505 A19 1.89206 -0.00009 0.00000 0.00754 0.01318 1.90523 A20 1.91450 0.00002 0.00000 -0.00930 -0.01027 1.90422 A21 1.93791 0.00003 0.00000 0.00975 0.00960 1.94750 A22 1.83892 0.00024 0.00000 0.00135 0.00166 1.84058 A23 1.96618 -0.00018 0.00000 -0.00299 -0.00897 1.95721 A24 1.91142 -0.00002 0.00000 -0.00708 -0.00591 1.90552 A25 2.87693 -0.00069 0.00000 -0.05485 -0.05671 2.82022 A26 1.93816 0.00058 0.00000 0.00101 0.00127 1.93942 A27 1.96337 -0.00025 0.00000 -0.00007 0.00034 1.96371 A28 1.84798 0.00006 0.00000 0.00306 0.00261 1.85059 A29 1.96673 -0.00023 0.00000 -0.00236 -0.00343 1.96331 A30 1.88885 -0.00045 0.00000 -0.00161 -0.00119 1.88766 A31 1.85102 0.00027 0.00000 0.00020 0.00068 1.85171 A32 1.65712 0.00078 0.00000 0.01557 0.01438 1.67150 A33 1.49270 0.00017 0.00000 -0.00585 -0.00560 1.48710 A34 1.87132 0.00011 0.00000 -0.00117 -0.00136 1.86996 A35 1.94103 -0.00031 0.00000 0.02099 0.02127 1.96230 A36 2.22248 0.00006 0.00000 -0.00032 -0.00040 2.22209 A37 2.00503 -0.00002 0.00000 -0.00080 -0.00041 2.00462 A38 1.87594 -0.00004 0.00000 -0.00598 -0.00652 1.86942 A39 1.81515 -0.00010 0.00000 -0.00056 -0.00039 1.81476 A40 1.58252 -0.00013 0.00000 -0.01082 -0.01061 1.57191 A41 1.76904 0.00000 0.00000 0.00870 0.00749 1.77652 A42 2.22892 -0.00007 0.00000 -0.00246 -0.00218 2.22675 A43 1.91307 0.00036 0.00000 0.00335 0.00379 1.91686 A44 2.02852 -0.00018 0.00000 0.00120 0.00076 2.02928 A45 1.93163 -0.00001 0.00000 -0.00389 -0.00367 1.92796 A46 1.90649 -0.00001 0.00000 -0.00014 -0.00057 1.90591 A47 1.92742 -0.00005 0.00000 -0.00211 -0.00169 1.92573 A48 1.91416 -0.00054 0.00000 -0.00414 -0.00521 1.90896 A49 1.91935 0.00021 0.00000 0.01326 0.01397 1.93332 A50 1.86352 0.00041 0.00000 -0.00305 -0.00296 1.86057 A51 0.62277 -0.00003 0.00000 -0.01991 -0.02239 0.60038 A52 1.41123 0.00067 0.00000 -0.01815 -0.01777 1.39346 A53 1.40901 0.00020 0.00000 -0.04808 -0.04783 1.36118 A54 1.83769 -0.00039 0.00000 -0.00686 -0.00673 1.83096 A55 1.83836 -0.00033 0.00000 -0.00429 -0.00513 1.83323 D1 -0.55392 0.00024 0.00000 -0.00950 -0.01008 -0.56400 D2 2.95207 0.00008 0.00000 -0.00294 -0.00391 2.94816 D3 1.12133 -0.00004 0.00000 0.00294 0.00274 1.12407 D4 2.86961 0.00007 0.00000 -0.00786 -0.00798 2.86163 D5 0.09241 -0.00008 0.00000 -0.00130 -0.00181 0.09060 D6 -1.73832 -0.00021 0.00000 0.00458 0.00484 -1.73349 D7 0.12132 -0.00025 0.00000 -0.00490 -0.00464 0.11669 D8 -2.80548 -0.00030 0.00000 0.00016 0.00039 -2.80510 D9 2.98071 -0.00007 0.00000 -0.00637 -0.00654 2.97417 D10 0.05390 -0.00012 0.00000 -0.00131 -0.00152 0.05238 D11 2.36757 0.00011 0.00000 0.03647 0.03335 2.40093 D12 -1.91615 0.00036 0.00000 0.03727 0.03699 -1.87916 D13 0.19891 0.00037 0.00000 0.02854 0.02894 0.22785 D14 -1.12650 0.00026 0.00000 0.03087 0.02805 -1.09845 D15 0.87296 0.00051 0.00000 0.03166 0.03169 0.90465 D16 2.98803 0.00052 0.00000 0.02294 0.02363 3.01166 D17 0.65880 0.00008 0.00000 0.03184 0.02882 0.68762 D18 2.65826 0.00033 0.00000 0.03264 0.03246 2.69072 D19 -1.50986 0.00035 0.00000 0.02391 0.02441 -1.48546 D20 -1.27175 0.00062 0.00000 -0.00855 -0.00911 -1.28085 D21 0.98490 0.00047 0.00000 -0.01486 -0.01494 0.96995 D22 3.02596 0.00026 0.00000 -0.01513 -0.01580 3.01016 D23 0.86597 0.00049 0.00000 -0.01376 -0.01490 0.85107 D24 3.12261 0.00035 0.00000 -0.02007 -0.02073 3.10187 D25 -1.11952 0.00013 0.00000 -0.02034 -0.02159 -1.14111 D26 2.89975 0.00047 0.00000 -0.01109 -0.01159 2.88816 D27 -1.12680 0.00033 0.00000 -0.01740 -0.01742 -1.14422 D28 0.91427 0.00011 0.00000 -0.01766 -0.01828 0.89599 D29 0.62440 -0.00031 0.00000 0.00297 0.00327 0.62768 D30 -2.73484 -0.00025 0.00000 -0.00224 -0.00191 -2.73674 D31 -3.02685 -0.00007 0.00000 0.00910 0.00890 -3.01796 D32 -0.10291 -0.00001 0.00000 0.00389 0.00372 -0.09919 D33 -1.17226 -0.00019 0.00000 0.00556 0.00539 -1.16687 D34 1.75169 -0.00013 0.00000 0.00035 0.00021 1.75190 D35 -0.92914 0.00060 0.00000 0.01891 0.01802 -0.91112 D36 3.13146 0.00065 0.00000 0.02132 0.02132 -3.13041 D37 1.11724 0.00041 0.00000 0.01929 0.01877 1.13602 D38 2.71219 0.00040 0.00000 0.01277 0.01227 2.72446 D39 0.48960 0.00044 0.00000 0.01518 0.01557 0.50518 D40 -1.52461 0.00020 0.00000 0.01315 0.01302 -1.51159 D41 0.88801 0.00070 0.00000 0.02112 0.02027 0.90828 D42 -1.33458 0.00074 0.00000 0.02353 0.02358 -1.31100 D43 2.93439 0.00050 0.00000 0.02150 0.02103 2.95542 D44 -1.51273 0.00048 0.00000 -0.00716 -0.00751 -1.52024 D45 0.71751 0.00062 0.00000 -0.00961 -0.00995 0.70756 D46 2.76368 0.00046 0.00000 -0.00600 -0.00687 2.75681 D47 2.70923 0.00035 0.00000 -0.01129 -0.01103 2.69820 D48 -1.34371 0.00049 0.00000 -0.01373 -0.01347 -1.35718 D49 0.70246 0.00034 0.00000 -0.01012 -0.01039 0.69207 D50 0.62021 0.00041 0.00000 -0.00794 -0.00793 0.61228 D51 2.85045 0.00055 0.00000 -0.01039 -0.01037 2.84008 D52 -1.38656 0.00039 0.00000 -0.00678 -0.00729 -1.39386 D53 -1.35744 0.00027 0.00000 0.18699 0.18659 -1.17085 D54 2.87725 0.00017 0.00000 0.19344 0.19127 3.06852 D55 0.79427 0.00013 0.00000 0.20283 0.20226 0.99653 D56 0.49011 -0.00067 0.00000 -0.03081 -0.03035 0.45975 D57 2.71086 -0.00072 0.00000 -0.03197 -0.03160 2.67926 D58 -1.53116 -0.00080 0.00000 -0.03412 -0.03350 -1.56466 D59 -1.63585 -0.00045 0.00000 -0.04557 -0.04806 -1.68391 D60 0.58491 -0.00050 0.00000 -0.04673 -0.04931 0.53560 D61 2.62607 -0.00059 0.00000 -0.04888 -0.05121 2.57486 D62 2.60698 -0.00064 0.00000 -0.04085 -0.04097 2.56601 D63 -1.45545 -0.00069 0.00000 -0.04200 -0.04221 -1.49767 D64 0.58571 -0.00077 0.00000 -0.04416 -0.04411 0.54160 D65 -0.95923 0.00017 0.00000 -0.15727 -0.15543 -1.11466 D66 0.55595 -0.00041 0.00000 -0.21299 -0.21248 0.34347 D67 1.60029 0.00005 0.00000 -0.01864 -0.01929 1.58100 D68 -0.60703 -0.00035 0.00000 -0.01802 -0.01847 -0.62551 D69 -2.67052 0.00016 0.00000 -0.01488 -0.01557 -2.68609 D70 0.54712 0.00042 0.00000 0.04516 0.04727 0.59439 D71 -0.97493 -0.00045 0.00000 0.00777 0.00705 -0.96788 D72 0.30728 -0.00080 0.00000 0.00865 0.00916 0.31644 D73 -1.47308 -0.00050 0.00000 0.02457 0.02448 -1.44859 D74 2.18729 -0.00070 0.00000 0.01945 0.01885 2.20615 D75 2.01217 -0.00045 0.00000 -0.00018 0.00049 2.01267 D76 0.23181 -0.00016 0.00000 0.01573 0.01582 0.24763 D77 -2.39100 -0.00036 0.00000 0.01062 0.01019 -2.38081 D78 -1.78108 -0.00047 0.00000 -0.01223 -0.01165 -1.79274 D79 2.72174 -0.00018 0.00000 0.00369 0.00367 2.72541 D80 0.09893 -0.00037 0.00000 -0.00143 -0.00196 0.09697 D81 -2.36267 0.00047 0.00000 -0.02724 -0.02609 -2.38876 D82 2.26186 0.00043 0.00000 -0.03046 -0.02993 2.23193 D83 -0.31931 0.00040 0.00000 -0.02063 -0.01988 -0.33919 D84 2.07090 0.00041 0.00000 0.02705 0.02734 2.09824 D85 0.16006 0.00039 0.00000 0.02264 0.02308 0.18313 D86 -2.52897 0.00021 0.00000 0.01949 0.01927 -2.50970 D87 3.04159 -0.00030 0.00000 0.01012 0.01203 3.05362 D88 -2.61042 -0.00038 0.00000 -0.00667 -0.00784 -2.61826 D89 0.93696 0.00007 0.00000 0.01547 0.01841 0.95537 D90 1.56813 -0.00001 0.00000 -0.00132 -0.00146 1.56667 D91 -1.10731 -0.00022 0.00000 0.01383 0.01691 -1.09041 D92 -0.47614 -0.00030 0.00000 -0.00297 -0.00296 -0.47910 D93 1.72637 -0.00001 0.00000 -0.04001 -0.03983 1.68654 D94 -2.43701 -0.00037 0.00000 -0.04749 -0.04795 -2.48496 D95 -0.35804 -0.00018 0.00000 -0.03568 -0.03583 -0.39387 D96 -1.65275 -0.00018 0.00000 0.03887 0.03883 -1.61393 D97 2.49366 -0.00028 0.00000 0.03626 0.03515 2.52880 D98 0.41806 0.00001 0.00000 0.03575 0.03549 0.45354 Item Value Threshold Converged? Maximum Force 0.002340 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.145928 0.001800 NO RMS Displacement 0.024503 0.001200 NO Predicted change in Energy=-3.125171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165835 1.158882 0.022993 2 6 0 0.732131 1.735772 0.911437 3 6 0 0.616114 -0.981161 0.760865 4 6 0 -0.176108 -0.244895 -0.109815 5 1 0 -0.646277 1.775819 -0.734348 6 1 0 -0.620253 -0.702767 -0.991308 7 6 0 1.151000 1.033309 2.184450 8 1 0 2.230252 1.156404 2.324561 9 1 0 0.685031 1.536438 3.042780 10 6 0 0.730986 -0.451681 2.177988 11 1 0 1.375969 -1.070835 2.804569 12 1 0 -0.277159 -0.524654 2.612223 13 1 0 0.722276 -2.053989 0.613047 14 1 0 0.881627 2.814341 0.895658 15 6 0 2.708324 -0.306499 0.033514 16 1 0 2.621142 -1.112765 -0.678013 17 6 0 2.632232 1.056542 -0.224626 18 1 0 2.270901 1.536680 -1.118466 19 6 0 4.485219 0.693134 0.972872 20 1 0 5.341351 0.562572 0.286144 21 1 0 4.835360 0.965171 1.973529 22 8 0 3.633998 1.725362 0.471670 23 8 0 3.705587 -0.488126 1.017538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388696 0.000000 3 C 2.394929 2.723574 0.000000 4 C 1.410082 2.406427 1.388448 0.000000 5 H 1.088578 2.147142 3.380863 2.166653 0.000000 6 H 2.168187 3.375774 2.162457 1.088091 2.492005 7 C 2.534111 1.513098 2.524042 2.942562 3.507265 8 H 3.322417 2.139382 3.101575 3.698701 4.244411 9 H 3.160006 2.141163 3.398557 3.722037 4.012030 10 C 2.835877 2.527667 1.517162 2.469741 3.916670 11 H 3.884065 3.446087 2.182234 3.403638 4.971604 12 H 3.090437 3.003475 2.105674 2.738242 4.077740 13 H 3.385180 3.801502 1.088155 2.145331 4.284372 14 H 2.144590 1.088995 3.807165 3.389499 2.463725 15 C 3.226181 2.974383 2.315502 2.888648 4.022314 16 H 3.663200 3.769466 2.471402 2.983397 4.361550 17 C 2.810865 2.315680 3.031197 3.097368 3.394966 18 H 2.717231 2.554987 3.551018 3.190492 2.952061 19 C 4.769852 3.895707 4.221159 4.876482 5.515347 20 H 5.545622 4.797113 4.993629 5.590272 6.193954 21 H 5.371598 4.307941 4.802166 5.560521 6.167503 22 O 3.867938 2.935019 4.064053 4.328619 4.447222 23 O 4.323154 3.714622 3.139077 4.049400 5.208961 6 7 8 9 10 6 H 0.000000 7 C 4.029483 0.000000 8 H 4.751514 1.095248 0.000000 9 H 4.794963 1.098634 1.745844 0.000000 10 C 3.454465 1.543259 2.203456 2.168546 0.000000 11 H 4.304539 2.205126 2.433269 2.707769 1.091769 12 H 3.624207 2.156358 3.032460 2.315014 1.100109 13 H 2.490410 3.490634 3.938260 4.335454 2.239756 14 H 4.264544 2.214863 2.570858 2.506356 3.511974 15 C 3.505241 2.974368 2.759988 4.067655 2.920567 16 H 3.282209 3.867899 3.783831 4.960958 3.488046 17 C 3.776456 2.828115 2.582618 3.833776 3.414971 18 H 3.659243 3.523750 3.464203 4.453196 4.146267 19 C 5.645563 3.563797 2.669562 4.408754 4.105749 20 H 6.226852 4.624305 3.766526 5.498070 5.085592 21 H 6.429307 3.691021 2.635599 4.323757 4.346857 22 O 5.112217 3.094807 2.393204 3.916977 4.009803 23 O 4.774350 3.194114 2.566983 4.162238 3.193153 11 12 13 14 15 11 H 0.000000 12 H 1.751611 0.000000 13 H 2.489312 2.708217 0.000000 14 H 4.356938 3.929156 4.879129 0.000000 15 C 3.168300 3.951005 2.708130 3.717493 0.000000 16 H 3.698728 4.423989 2.481618 4.574333 1.078860 17 C 3.908958 4.360327 3.745001 2.722041 1.389355 18 H 4.794814 4.965859 4.276597 2.760289 2.217139 19 C 4.016732 5.181768 4.672889 4.182266 2.244774 20 H 4.973402 6.177406 5.318750 5.033002 2.784230 21 H 4.099187 5.363334 5.280502 4.495914 3.147234 22 O 4.284837 4.994165 4.773008 2.990182 2.275371 23 O 2.993351 4.290293 3.393476 4.346940 1.412736 16 17 18 19 20 16 H 0.000000 17 C 2.216208 0.000000 18 H 2.708547 1.077052 0.000000 19 C 3.075951 2.235985 3.160453 0.000000 20 H 3.337048 2.800754 3.514183 1.105261 0.000000 21 H 4.031285 3.113521 4.057525 1.094495 1.807036 22 O 3.225309 1.391289 2.102895 1.428731 2.074019 23 O 2.107389 2.254121 3.274244 1.416050 2.077168 21 22 23 21 H 0.000000 22 O 2.068029 0.000000 23 O 2.074218 2.280926 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 1.947485 -1.146360 -0.393447 2 6 0 1.000914 -1.271317 0.614951 3 6 0 1.419685 1.188174 -0.477473 4 6 0 2.113854 0.110444 -1.010778 5 1 0 2.346612 -2.039167 -0.871563 6 1 0 2.596218 0.176824 -1.983846 7 6 0 0.678649 -0.124019 1.547324 8 1 0 -0.405873 -0.071109 1.690778 9 1 0 1.095216 -0.340084 2.540695 10 6 0 1.262750 1.208017 1.031420 11 1 0 0.698844 2.074785 1.381681 12 1 0 2.277754 1.318700 1.441001 13 1 0 1.433003 2.144815 -0.995876 14 1 0 0.731003 -2.263009 0.974959 15 6 0 -0.743502 0.533427 -0.980940 16 1 0 -0.574668 1.022528 -1.927625 17 6 0 -0.824086 -0.832728 -0.741289 18 1 0 -0.529545 -1.633476 -1.398626 19 6 0 -2.610273 0.129548 0.198492 20 1 0 -3.454343 0.102447 -0.514539 21 1 0 -2.976951 0.267614 1.220453 22 8 0 -1.886385 -1.099500 0.116638 23 8 0 -1.702382 1.158003 -0.152521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9712933 0.9852037 0.9186018 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 649.2231547928 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= 0.999993 0.002236 -0.003003 0.000637 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.482482718 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036223 -0.000336425 0.000062164 2 6 -0.003116760 0.000343782 -0.000011736 3 6 -0.002888825 -0.000652798 0.000500419 4 6 0.001283014 0.000179059 -0.000306832 5 1 -0.000064782 -0.000071747 -0.000022068 6 1 -0.000040543 -0.000025732 0.000059852 7 6 0.000555026 0.001426154 0.001916464 8 1 -0.000417168 0.000124257 0.001452948 9 1 -0.000642855 0.000073250 -0.000412966 10 6 -0.002116899 0.001150304 -0.001081381 11 1 0.004270898 0.000818605 -0.000880804 12 1 0.000404104 -0.000704209 0.000996272 13 1 -0.000540767 -0.000145426 0.000619076 14 1 0.000138959 -0.000062054 -0.000556950 15 6 0.004103654 0.001191676 -0.000695856 16 1 -0.000783883 0.000284078 -0.000098096 17 6 0.002731084 -0.000621099 -0.000753318 18 1 0.001011639 0.000503163 -0.000117189 19 6 -0.000957299 0.000303823 -0.000453384 20 1 -0.000077994 0.000104780 -0.000110004 21 1 -0.001851774 -0.001702053 -0.000318449 22 8 -0.001212371 -0.001090939 0.000832840 23 8 0.000249764 -0.001090448 -0.000621000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004270898 RMS 0.001208788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002778441 RMS 0.000490690 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 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 --- 0.00015 0.00179 0.00274 0.00699 0.01198 Eigenvalues --- 0.01392 0.01405 0.01448 0.01547 0.01647 Eigenvalues --- 0.01871 0.02055 0.02108 0.02338 0.02447 Eigenvalues --- 0.03175 0.03275 0.03390 0.03729 0.04194 Eigenvalues --- 0.04383 0.04540 0.04873 0.05156 0.05285 Eigenvalues --- 0.05731 0.05842 0.06295 0.07050 0.07231 Eigenvalues --- 0.08845 0.09190 0.10897 0.11811 0.11973 Eigenvalues --- 0.12312 0.15106 0.16069 0.17569 0.19585 Eigenvalues --- 0.22919 0.23804 0.26198 0.27574 0.28638 Eigenvalues --- 0.29374 0.30622 0.32069 0.32502 0.32865 Eigenvalues --- 0.34233 0.35288 0.35300 0.35459 0.35473 Eigenvalues --- 0.36161 0.38189 0.38350 0.41086 0.41126 Eigenvalues --- 0.435181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D66 D53 D55 D65 1 0.49344 -0.33865 0.32200 0.31254 -0.31130 D54 R15 D96 D93 D98 1 0.30979 0.23464 0.10223 -0.09758 0.09617 RFO step: Lambda0=1.815190851D-03 Lambda=-1.80215211D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.02420768 RMS(Int)= 0.00443249 Iteration 2 RMS(Cart)= 0.00157305 RMS(Int)= 0.00086143 Iteration 3 RMS(Cart)= 0.00002080 RMS(Int)= 0.00086126 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086126 Iteration 1 RMS(Cart)= 0.00013485 RMS(Int)= 0.00007360 Iteration 2 RMS(Cart)= 0.00004408 RMS(Int)= 0.00008145 Iteration 3 RMS(Cart)= 0.00001556 RMS(Int)= 0.00008743 Iteration 4 RMS(Cart)= 0.00000553 RMS(Int)= 0.00008986 Iteration 5 RMS(Cart)= 0.00000197 RMS(Int)= 0.00009076 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.00009108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62426 0.00000 0.00000 0.00093 0.00113 2.62538 R2 2.66467 -0.00016 0.00000 -0.00147 -0.00079 2.66388 R3 2.05711 0.00000 0.00000 0.00005 0.00005 2.05716 R4 2.85934 0.00126 0.00000 -0.00002 0.00015 2.85949 R5 2.05790 -0.00003 0.00000 0.00012 0.00012 2.05803 R6 4.37600 0.00278 0.00000 0.00000 0.00000 4.37600 R7 2.62379 -0.00044 0.00000 0.00017 0.00053 2.62431 R8 2.86702 0.00037 0.00000 0.00026 0.00017 2.86719 R9 2.05631 0.00001 0.00000 0.00021 0.00021 2.05652 R10 4.37567 0.00249 0.00000 0.00000 0.00000 4.37567 R11 2.05619 -0.00002 0.00000 -0.00005 -0.00005 2.05615 R12 2.06972 0.00005 0.00000 0.00253 0.00217 2.07189 R13 2.07612 -0.00002 0.00000 0.00002 0.00002 2.07614 R14 2.91634 0.00028 0.00000 0.00549 0.00443 2.92076 R15 4.98056 0.00048 0.00000 0.22282 0.22283 5.20339 R16 2.06315 0.00140 0.00000 0.00512 0.00546 2.06861 R17 2.07891 0.00007 0.00000 0.00000 0.00000 2.07890 R18 7.74634 -0.00224 0.00000 0.17376 0.17435 7.92069 R19 2.03875 -0.00009 0.00000 0.00018 0.00018 2.03893 R20 2.62550 -0.00035 0.00000 0.00246 0.00214 2.62764 R21 2.66968 -0.00108 0.00000 0.00423 0.00521 2.67490 R22 2.03533 -0.00002 0.00000 0.00045 0.00045 2.03579 R23 2.62916 -0.00144 0.00000 -0.00209 -0.00294 2.62621 R24 2.08864 -0.00001 0.00000 0.00102 0.00102 2.08966 R25 2.06830 -0.00041 0.00000 -0.00296 -0.00264 2.06565 R26 2.69991 -0.00053 0.00000 -0.00319 -0.00460 2.69531 R27 2.67595 -0.00044 0.00000 -0.00134 -0.00045 2.67550 A1 2.06977 -0.00002 0.00000 0.00003 -0.00023 2.06954 A2 2.08869 0.00014 0.00000 -0.00050 -0.00036 2.08833 A3 2.08916 -0.00010 0.00000 -0.00009 -0.00009 2.08908 A4 2.12281 0.00025 0.00000 -0.00059 -0.00115 2.12166 A5 2.08396 0.00001 0.00000 -0.00326 -0.00308 2.08089 A6 1.66580 0.00002 0.00000 -0.00758 -0.00749 1.65831 A7 2.01972 -0.00019 0.00000 0.00116 0.00162 2.02134 A8 1.62025 -0.00011 0.00000 0.01301 0.01315 1.63340 A9 1.74240 -0.00010 0.00000 0.00260 0.00199 1.74438 A10 2.03072 0.00011 0.00000 -0.00055 -0.00107 2.02965 A11 2.08667 0.00002 0.00000 -0.00070 -0.00035 2.08632 A12 1.73561 -0.00001 0.00000 -0.00467 -0.00458 1.73103 A13 2.05282 -0.00007 0.00000 -0.00362 -0.00370 2.04912 A14 1.69442 -0.00008 0.00000 0.00723 0.00760 1.70202 A15 1.72788 -0.00003 0.00000 0.00725 0.00719 1.73507 A16 2.05408 0.00027 0.00000 -0.00005 0.00001 2.05409 A17 2.09231 -0.00005 0.00000 0.00086 0.00081 2.09312 A18 2.11505 -0.00018 0.00000 0.00022 0.00020 2.11525 A19 1.90523 0.00032 0.00000 0.02251 0.02628 1.93151 A20 1.90422 0.00029 0.00000 -0.00393 -0.00492 1.89930 A21 1.94750 -0.00064 0.00000 -0.00233 -0.00187 1.94563 A22 1.84058 0.00002 0.00000 -0.00067 0.00022 1.84080 A23 1.95721 -0.00017 0.00000 -0.01841 -0.02327 1.93393 A24 1.90552 0.00022 0.00000 0.00306 0.00383 1.90935 A25 2.82022 -0.00088 0.00000 -0.04211 -0.04537 2.77484 A26 1.93942 0.00044 0.00000 0.00128 0.00127 1.94070 A27 1.96371 -0.00043 0.00000 -0.00039 -0.00003 1.96368 A28 1.85059 0.00009 0.00000 0.00416 0.00397 1.85456 A29 1.96331 -0.00018 0.00000 -0.01080 -0.01164 1.95166 A30 1.88766 -0.00012 0.00000 0.01083 0.01120 1.89885 A31 1.85171 0.00021 0.00000 -0.00375 -0.00346 1.84824 A32 1.67150 0.00031 0.00000 0.00885 0.00769 1.67920 A33 1.48710 0.00024 0.00000 -0.00074 -0.00047 1.48663 A34 1.86996 -0.00020 0.00000 -0.00319 -0.00329 1.86667 A35 1.96230 -0.00041 0.00000 0.00319 0.00355 1.96585 A36 2.22209 -0.00019 0.00000 -0.00259 -0.00270 2.21939 A37 2.00462 -0.00018 0.00000 0.00411 0.00458 2.00920 A38 1.86942 0.00052 0.00000 -0.00072 -0.00136 1.86806 A39 1.81476 0.00005 0.00000 0.00048 0.00067 1.81543 A40 1.57191 0.00001 0.00000 0.00522 0.00534 1.57725 A41 1.77652 -0.00009 0.00000 -0.00552 -0.00641 1.77011 A42 2.22675 0.00005 0.00000 0.00137 0.00165 2.22840 A43 1.91686 -0.00002 0.00000 -0.00375 -0.00359 1.91327 A44 2.02928 -0.00002 0.00000 0.00203 0.00180 2.03108 A45 1.92796 -0.00001 0.00000 0.00337 0.00355 1.93151 A46 1.90591 -0.00010 0.00000 -0.00191 -0.00225 1.90366 A47 1.92573 -0.00010 0.00000 0.00043 0.00103 1.92676 A48 1.90896 -0.00005 0.00000 0.00071 0.00018 1.90913 A49 1.93332 -0.00026 0.00000 0.00002 0.00076 1.93407 A50 1.86057 0.00054 0.00000 -0.00288 -0.00360 1.85697 A51 0.60038 0.00041 0.00000 -0.02633 -0.02800 0.57238 A52 1.39346 0.00070 0.00000 -0.03296 -0.03327 1.36019 A53 1.36118 0.00041 0.00000 -0.04568 -0.04599 1.31519 A54 1.83096 -0.00032 0.00000 -0.01091 -0.01150 1.81946 A55 1.83323 -0.00080 0.00000 -0.01819 -0.01946 1.81377 D1 -0.56400 0.00009 0.00000 -0.00919 -0.00969 -0.57369 D2 2.94816 -0.00008 0.00000 -0.00098 -0.00194 2.94622 D3 1.12407 0.00002 0.00000 0.00136 0.00099 1.12506 D4 2.86163 0.00003 0.00000 -0.00701 -0.00702 2.85460 D5 0.09060 -0.00014 0.00000 0.00120 0.00073 0.09133 D6 -1.73349 -0.00004 0.00000 0.00354 0.00366 -1.72983 D7 0.11669 -0.00007 0.00000 0.00389 0.00414 0.12082 D8 -2.80510 -0.00022 0.00000 -0.00131 -0.00103 -2.80613 D9 2.97417 0.00003 0.00000 0.00163 0.00142 2.97559 D10 0.05238 -0.00012 0.00000 -0.00356 -0.00374 0.04864 D11 2.40093 -0.00031 0.00000 0.00035 -0.00272 2.39821 D12 -1.87916 0.00005 0.00000 0.00962 0.00921 -1.86995 D13 0.22785 0.00012 0.00000 0.00934 0.00954 0.23739 D14 -1.09845 -0.00010 0.00000 -0.00845 -0.01114 -1.10958 D15 0.90465 0.00025 0.00000 0.00082 0.00079 0.90544 D16 3.01166 0.00032 0.00000 0.00054 0.00112 3.01278 D17 0.68762 -0.00029 0.00000 0.00121 -0.00197 0.68565 D18 2.69072 0.00006 0.00000 0.01047 0.00996 2.70068 D19 -1.48546 0.00013 0.00000 0.01020 0.01029 -1.47517 D20 -1.28085 0.00030 0.00000 -0.00902 -0.00940 -1.29025 D21 0.96995 0.00037 0.00000 -0.00581 -0.00579 0.96416 D22 3.01016 0.00034 0.00000 -0.00309 -0.00340 3.00676 D23 0.85107 0.00054 0.00000 -0.00864 -0.00960 0.84147 D24 3.10187 0.00061 0.00000 -0.00543 -0.00600 3.09588 D25 -1.14111 0.00058 0.00000 -0.00271 -0.00360 -1.14471 D26 2.88816 0.00031 0.00000 -0.00422 -0.00469 2.88347 D27 -1.14422 0.00038 0.00000 -0.00102 -0.00109 -1.14531 D28 0.89599 0.00035 0.00000 0.00170 0.00130 0.89729 D29 0.62768 -0.00030 0.00000 -0.00046 -0.00014 0.62753 D30 -2.73674 -0.00012 0.00000 0.00489 0.00517 -2.73157 D31 -3.01796 -0.00019 0.00000 -0.01155 -0.01166 -3.02961 D32 -0.09919 -0.00002 0.00000 -0.00620 -0.00634 -0.10553 D33 -1.16687 -0.00023 0.00000 -0.00608 -0.00609 -1.17296 D34 1.75190 -0.00006 0.00000 -0.00074 -0.00078 1.75112 D35 -0.91112 0.00040 0.00000 0.00129 0.00057 -0.91055 D36 -3.13041 0.00062 0.00000 0.01509 0.01519 -3.11522 D37 1.13602 0.00053 0.00000 0.01730 0.01699 1.15300 D38 2.72446 0.00027 0.00000 0.01131 0.01085 2.73532 D39 0.50518 0.00050 0.00000 0.02510 0.02547 0.53065 D40 -1.51159 0.00041 0.00000 0.02732 0.02727 -1.48432 D41 0.90828 0.00037 0.00000 -0.00027 -0.00083 0.90746 D42 -1.31100 0.00060 0.00000 0.01353 0.01379 -1.29721 D43 2.95542 0.00051 0.00000 0.01574 0.01559 2.97101 D44 -1.52024 0.00032 0.00000 -0.00018 -0.00048 -1.52073 D45 0.70756 0.00017 0.00000 -0.00357 -0.00391 0.70365 D46 2.75681 0.00046 0.00000 -0.00466 -0.00563 2.75118 D47 2.69820 0.00022 0.00000 -0.00038 -0.00025 2.69796 D48 -1.35718 0.00008 0.00000 -0.00378 -0.00367 -1.36085 D49 0.69207 0.00036 0.00000 -0.00486 -0.00539 0.68668 D50 0.61228 0.00032 0.00000 -0.00014 -0.00008 0.61220 D51 2.84008 0.00018 0.00000 -0.00353 -0.00350 2.83658 D52 -1.39386 0.00046 0.00000 -0.00461 -0.00523 -1.39908 D53 -1.17085 0.00055 0.00000 0.18789 0.18738 -0.98347 D54 3.06852 0.00004 0.00000 0.18183 0.17995 -3.03472 D55 0.99653 -0.00015 0.00000 0.18845 0.18753 1.18406 D56 0.45975 -0.00039 0.00000 -0.00536 -0.00480 0.45495 D57 2.67926 -0.00075 0.00000 -0.01347 -0.01303 2.66624 D58 -1.56466 -0.00068 0.00000 -0.01748 -0.01702 -1.58168 D59 -1.68391 -0.00022 0.00000 -0.01952 -0.02058 -1.70449 D60 0.53560 -0.00058 0.00000 -0.02762 -0.02881 0.50679 D61 2.57486 -0.00050 0.00000 -0.03163 -0.03281 2.54206 D62 2.56601 -0.00029 0.00000 -0.00973 -0.00961 2.55640 D63 -1.49767 -0.00065 0.00000 -0.01783 -0.01783 -1.51550 D64 0.54160 -0.00057 0.00000 -0.02184 -0.02183 0.51977 D65 -1.11466 0.00032 0.00000 -0.15705 -0.15594 -1.27060 D66 0.34347 0.00004 0.00000 -0.18972 -0.18934 0.15413 D67 1.58100 -0.00018 0.00000 -0.03368 -0.03396 1.54704 D68 -0.62551 -0.00028 0.00000 -0.02624 -0.02621 -0.65172 D69 -2.68609 -0.00017 0.00000 -0.03113 -0.03128 -2.71738 D70 0.59439 0.00036 0.00000 0.04898 0.05020 0.64459 D71 -0.96788 -0.00020 0.00000 0.03579 0.03504 -0.93284 D72 0.31644 -0.00039 0.00000 0.00739 0.00771 0.32416 D73 -1.44859 -0.00048 0.00000 -0.00049 -0.00062 -1.44921 D74 2.20615 -0.00048 0.00000 -0.00005 -0.00057 2.20558 D75 2.01267 -0.00031 0.00000 0.00278 0.00336 2.01602 D76 0.24763 -0.00039 0.00000 -0.00509 -0.00497 0.24266 D77 -2.38081 -0.00039 0.00000 -0.00466 -0.00492 -2.38574 D78 -1.79274 -0.00009 0.00000 0.00575 0.00605 -1.78669 D79 2.72541 -0.00017 0.00000 -0.00212 -0.00228 2.72313 D80 0.09697 -0.00017 0.00000 -0.00169 -0.00224 0.09473 D81 -2.38876 0.00029 0.00000 -0.03807 -0.03669 -2.42545 D82 2.23193 0.00028 0.00000 -0.04067 -0.04004 2.19189 D83 -0.33919 0.00014 0.00000 -0.04062 -0.03956 -0.37875 D84 2.09824 0.00027 0.00000 0.04073 0.04086 2.13910 D85 0.18313 0.00026 0.00000 0.04404 0.04426 0.22739 D86 -2.50970 0.00024 0.00000 0.04439 0.04412 -2.46558 D87 3.05362 -0.00036 0.00000 0.01160 0.01274 3.06636 D88 -2.61826 -0.00003 0.00000 -0.01114 -0.01157 -2.62983 D89 0.95537 -0.00020 0.00000 0.01140 0.01319 0.96856 D90 1.56667 0.00014 0.00000 -0.01134 -0.01111 1.55556 D91 -1.09041 -0.00068 0.00000 0.01448 0.01703 -1.07337 D92 -0.47910 -0.00034 0.00000 -0.00825 -0.00727 -0.48638 D93 1.68654 -0.00020 0.00000 -0.07390 -0.07393 1.61261 D94 -2.48496 -0.00031 0.00000 -0.07051 -0.07086 -2.55581 D95 -0.39387 -0.00034 0.00000 -0.07176 -0.07193 -0.46580 D96 -1.61393 -0.00006 0.00000 0.07311 0.07305 -1.54087 D97 2.52880 0.00020 0.00000 0.06852 0.06731 2.59611 D98 0.45354 0.00009 0.00000 0.06938 0.06883 0.52237 Item Value Threshold Converged? Maximum Force 0.002425 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.156860 0.001800 NO RMS Displacement 0.025084 0.001200 NO Predicted change in Energy= 1.537731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155388 1.160645 0.016821 2 6 0 0.731922 1.736969 0.917190 3 6 0 0.618159 -0.979795 0.761993 4 6 0 -0.161677 -0.242417 -0.119306 5 1 0 -0.626116 1.778565 -0.745836 6 1 0 -0.595649 -0.699825 -1.006061 7 6 0 1.126919 1.036013 2.198728 8 1 0 2.203776 1.136440 2.378658 9 1 0 0.640171 1.541761 3.043903 10 6 0 0.709592 -0.452082 2.181575 11 1 0 1.359260 -1.064220 2.815215 12 1 0 -0.299989 -0.542039 2.609236 13 1 0 0.719003 -2.053958 0.619417 14 1 0 0.879043 2.815940 0.902048 15 6 0 2.716322 -0.304959 0.052162 16 1 0 2.635532 -1.112650 -0.658647 17 6 0 2.635999 1.057797 -0.212229 18 1 0 2.281384 1.534398 -1.110928 19 6 0 4.498797 0.694130 0.944956 20 1 0 5.306300 0.551173 0.203138 21 1 0 4.913366 0.968600 1.918433 22 8 0 3.628053 1.729162 0.492364 23 8 0 3.709093 -0.476594 1.046433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389292 0.000000 3 C 2.394816 2.723570 0.000000 4 C 1.409664 2.406410 1.388726 0.000000 5 H 1.088602 2.147476 3.380876 2.166243 0.000000 6 H 2.168286 3.376285 2.162805 1.088065 2.492200 7 C 2.533883 1.513176 2.527158 2.944171 3.506418 8 H 3.338341 2.159370 3.099394 3.706271 4.264162 9 H 3.152997 2.137623 3.400859 3.719160 4.002709 10 C 2.834650 2.528065 1.517252 2.469236 3.915309 11 H 3.882679 3.441324 2.184509 3.405881 4.970335 12 H 3.104941 3.020222 2.108775 2.748426 4.092441 13 H 3.385462 3.802625 1.088266 2.145458 4.285031 14 H 2.143287 1.089061 3.807268 3.388187 2.461132 15 C 3.224277 2.975834 2.315503 2.883781 4.018677 16 H 3.662426 3.771912 2.470964 2.978686 4.359481 17 C 2.802657 2.315680 3.028626 3.086452 3.383140 18 H 2.710972 2.560299 3.548989 3.179455 2.940488 19 C 4.768701 3.908661 4.230231 4.871324 5.504499 20 H 5.498746 4.779218 4.963351 5.534666 6.131933 21 H 5.417128 4.367763 4.856171 5.601340 6.200019 22 O 3.855357 2.927134 4.058400 4.315474 4.430974 23 O 4.321443 3.712157 3.144518 4.049278 5.204998 6 7 8 9 10 6 H 0.000000 7 C 4.031258 0.000000 8 H 4.760774 1.096395 0.000000 9 H 4.791051 1.098648 1.746910 0.000000 10 C 3.453412 1.545601 2.189710 2.173440 0.000000 11 H 4.307737 2.201140 2.397226 2.713029 1.094660 12 H 3.630796 2.166756 3.023127 2.327029 1.100109 13 H 2.490815 3.494071 3.934224 4.337458 2.237506 14 H 4.263355 2.216069 2.599234 2.503625 3.513670 15 C 3.499271 2.988671 2.784407 4.083050 2.929677 16 H 3.275919 3.880368 3.803951 4.973554 3.494632 17 C 3.763370 2.844383 2.627870 3.849669 3.423606 18 H 3.644183 3.540480 3.513063 4.467243 4.154181 19 C 5.630537 3.613639 2.741945 4.473595 4.147421 20 H 6.153060 4.656681 3.834199 5.551934 5.103965 21 H 6.456434 3.797406 2.753517 4.455939 4.445143 22 O 5.097539 3.106091 2.436799 3.933561 4.016052 23 O 4.774239 3.206772 2.577340 4.181139 3.207204 11 12 13 14 15 11 H 0.000000 12 H 1.751630 0.000000 13 H 2.492196 2.698819 0.000000 14 H 4.352753 3.947232 4.880717 0.000000 15 C 3.170577 3.961435 2.714784 3.719935 0.000000 16 H 3.701207 4.429666 2.488491 4.577646 1.078953 17 C 3.911322 4.374948 3.748270 2.723890 1.390489 18 H 4.797680 4.981436 4.279185 2.767848 2.219276 19 C 4.055411 5.227455 4.684528 4.196014 2.229906 20 H 5.001157 6.197975 5.291813 5.021778 2.731985 21 H 4.191448 5.471591 5.330663 4.552084 3.151496 22 O 4.283227 5.006896 4.773961 2.984289 2.272153 23 O 2.999269 4.303414 3.407500 4.344055 1.415496 16 17 18 19 20 16 H 0.000000 17 C 2.215881 0.000000 18 H 2.708661 1.077293 0.000000 19 C 3.050861 2.222914 3.138412 0.000000 20 H 3.262512 2.749492 3.441456 1.105800 0.000000 21 H 4.020133 3.119948 4.052714 1.093096 1.808558 22 O 3.222703 1.389731 2.102854 1.426297 2.070706 23 O 2.112912 2.256128 3.276682 1.415812 2.078105 21 22 23 21 H 0.000000 22 O 2.064983 0.000000 23 O 2.073461 2.275723 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 1.933877 -1.154660 -0.403695 2 6 0 1.001906 -1.267405 0.620440 3 6 0 1.417779 1.182089 -0.495295 4 6 0 2.095635 0.096078 -1.033489 5 1 0 2.319942 -2.053181 -0.881888 6 1 0 2.564050 0.153644 -2.013877 7 6 0 0.708698 -0.114027 1.555025 8 1 0 -0.369613 -0.023404 1.731420 9 1 0 1.148954 -0.333151 2.537464 10 6 0 1.290292 1.212768 1.016280 11 1 0 0.723734 2.079403 1.371576 12 1 0 2.310285 1.338007 1.408924 13 1 0 1.436029 2.137549 -1.015953 14 1 0 0.734234 -2.256519 0.989303 15 6 0 -0.753996 0.533904 -0.969428 16 1 0 -0.594304 1.018324 -1.920204 17 6 0 -0.831567 -0.832846 -0.725632 18 1 0 -0.547154 -1.636395 -1.384402 19 6 0 -2.622980 0.125642 0.176304 20 1 0 -3.421040 0.081126 -0.587836 21 1 0 -3.050174 0.266604 1.172544 22 8 0 -1.881411 -1.092370 0.147195 23 8 0 -1.705189 1.159712 -0.128461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696113 0.9826480 0.9171633 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9029594365 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= 0.999988 0.003184 -0.003473 0.000908 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.482146390 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295734 -0.000549781 0.000085436 2 6 -0.002061540 0.000813278 -0.000400909 3 6 -0.003508203 -0.000524978 0.000842472 4 6 0.000593439 0.000002417 0.000114793 5 1 -0.000027363 -0.000046251 0.000022974 6 1 -0.000014314 0.000000428 0.000022086 7 6 0.000266747 -0.001380366 0.002176151 8 1 -0.000784973 0.002267111 -0.000999020 9 1 -0.000643039 -0.000282499 -0.000265784 10 6 -0.000150384 0.000410148 0.000812194 11 1 0.002922872 0.001255095 -0.002066253 12 1 0.000211255 -0.000136376 0.000510739 13 1 -0.000174980 -0.000038276 0.000283016 14 1 0.000279161 -0.000088049 -0.000432485 15 6 0.002626840 0.000521162 -0.000591140 16 1 -0.000560366 0.000038521 0.000033890 17 6 0.001432294 -0.000964723 0.000168290 18 1 0.000574873 0.000296500 -0.000030491 19 6 -0.000344083 0.000240815 0.001268884 20 1 -0.000176805 -0.000229394 0.000210647 21 1 -0.001685388 -0.001571744 0.000458004 22 8 0.000492189 0.000194962 0.000405630 23 8 0.000436036 -0.000228000 -0.002629123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508203 RMS 0.001045427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002442494 RMS 0.000386869 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 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 --- 0.00031 0.00179 0.00345 0.00696 0.01177 Eigenvalues --- 0.01395 0.01405 0.01462 0.01546 0.01657 Eigenvalues --- 0.01866 0.02036 0.02109 0.02333 0.02443 Eigenvalues --- 0.03133 0.03277 0.03367 0.03737 0.04186 Eigenvalues --- 0.04372 0.04532 0.04859 0.05154 0.05282 Eigenvalues --- 0.05708 0.05830 0.06281 0.07010 0.07215 Eigenvalues --- 0.08829 0.09186 0.10881 0.11809 0.11941 Eigenvalues --- 0.12311 0.14934 0.15995 0.17493 0.19461 Eigenvalues --- 0.22767 0.23737 0.26046 0.27426 0.28470 Eigenvalues --- 0.29044 0.30588 0.32041 0.32498 0.32861 Eigenvalues --- 0.34183 0.35283 0.35299 0.35457 0.35472 Eigenvalues --- 0.36144 0.38189 0.38349 0.41046 0.41119 Eigenvalues --- 0.434861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D66 D65 D53 D55 1 0.45935 -0.37246 -0.35122 0.34659 0.33368 D54 R15 D64 D61 D11 1 0.32455 0.11895 0.08073 0.07732 -0.07725 RFO step: Lambda0=2.370751489D-03 Lambda=-7.85657627D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.01978827 RMS(Int)= 0.01725767 Iteration 2 RMS(Cart)= 0.00560344 RMS(Int)= 0.00117340 Iteration 3 RMS(Cart)= 0.00012731 RMS(Int)= 0.00114196 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00114196 Iteration 1 RMS(Cart)= 0.00006405 RMS(Int)= 0.00003775 Iteration 2 RMS(Cart)= 0.00002264 RMS(Int)= 0.00004185 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00004501 Iteration 4 RMS(Cart)= 0.00000289 RMS(Int)= 0.00004631 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00004679 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.00004696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62538 -0.00004 0.00000 0.00124 0.00126 2.62664 R2 2.66388 -0.00010 0.00000 0.00077 0.00103 2.66491 R3 2.05716 -0.00003 0.00000 0.00001 0.00001 2.05717 R4 2.85949 0.00079 0.00000 -0.00028 -0.00028 2.85921 R5 2.05803 -0.00004 0.00000 -0.00054 -0.00054 2.05749 R6 4.37600 0.00169 0.00000 0.00000 0.00000 4.37600 R7 2.62431 -0.00044 0.00000 0.00147 0.00168 2.62599 R8 2.86719 0.00013 0.00000 -0.00339 -0.00366 2.86353 R9 2.05652 -0.00001 0.00000 0.00007 0.00007 2.05659 R10 4.37567 0.00244 0.00000 0.00000 0.00000 4.37566 R11 2.05615 -0.00001 0.00000 -0.00004 -0.00004 2.05611 R12 2.07189 -0.00033 0.00000 -0.00623 -0.00479 2.06710 R13 2.07614 -0.00005 0.00000 -0.00043 -0.00043 2.07571 R14 2.92076 -0.00043 0.00000 -0.00509 -0.00473 2.91603 R15 5.20339 0.00043 0.00000 0.12159 0.12320 5.32659 R16 2.06861 -0.00029 0.00000 -0.00454 -0.00546 2.06315 R17 2.07890 0.00002 0.00000 -0.00048 -0.00048 2.07843 R18 7.92069 -0.00190 0.00000 0.24121 0.23909 8.15978 R19 2.03893 -0.00001 0.00000 -0.00003 -0.00003 2.03890 R20 2.62764 -0.00038 0.00000 0.00126 0.00104 2.62869 R21 2.67490 -0.00122 0.00000 0.00449 0.00507 2.67997 R22 2.03579 -0.00003 0.00000 -0.00017 -0.00017 2.03562 R23 2.62621 0.00042 0.00000 0.00320 0.00362 2.62983 R24 2.08966 -0.00024 0.00000 -0.00089 -0.00089 2.08876 R25 2.06565 -0.00045 0.00000 0.00298 0.00403 2.06968 R26 2.69531 -0.00024 0.00000 0.00125 0.00086 2.69617 R27 2.67550 -0.00033 0.00000 0.00072 0.00150 2.67700 A1 2.06954 0.00010 0.00000 0.00106 0.00077 2.07031 A2 2.08833 0.00001 0.00000 -0.00103 -0.00095 2.08738 A3 2.08908 -0.00008 0.00000 -0.00007 0.00007 2.08915 A4 2.12166 -0.00015 0.00000 -0.00791 -0.00798 2.11368 A5 2.08089 0.00017 0.00000 0.00145 0.00145 2.08233 A6 1.65831 0.00028 0.00000 -0.00601 -0.00521 1.65310 A7 2.02134 0.00002 0.00000 0.00581 0.00602 2.02736 A8 1.63340 -0.00019 0.00000 0.00855 0.00771 1.64111 A9 1.74438 -0.00024 0.00000 -0.00091 -0.00129 1.74310 A10 2.02965 0.00014 0.00000 -0.00297 -0.00259 2.02706 A11 2.08632 -0.00003 0.00000 0.00026 0.00030 2.08662 A12 1.73103 0.00003 0.00000 -0.00408 -0.00379 1.72724 A13 2.04912 0.00000 0.00000 0.00114 0.00072 2.04984 A14 1.70202 -0.00027 0.00000 0.00683 0.00631 1.70833 A15 1.73507 0.00001 0.00000 0.00047 0.00068 1.73575 A16 2.05409 0.00012 0.00000 -0.00160 -0.00162 2.05248 A17 2.09312 -0.00005 0.00000 -0.00055 -0.00060 2.09252 A18 2.11525 -0.00007 0.00000 0.00184 0.00190 2.11716 A19 1.93151 0.00001 0.00000 0.02514 0.02283 1.95434 A20 1.89930 0.00018 0.00000 0.00175 0.00152 1.90082 A21 1.94563 -0.00007 0.00000 0.00631 0.00680 1.95243 A22 1.84080 0.00018 0.00000 0.00954 0.01086 1.85166 A23 1.93393 -0.00022 0.00000 -0.04148 -0.04074 1.89320 A24 1.90935 -0.00005 0.00000 -0.00066 -0.00100 1.90835 A25 2.77484 0.00012 0.00000 0.01681 0.00480 2.77965 A26 1.94070 0.00026 0.00000 -0.00715 -0.00803 1.93267 A27 1.96368 -0.00025 0.00000 -0.00529 -0.00492 1.95876 A28 1.85456 -0.00008 0.00000 0.00602 0.00665 1.86122 A29 1.95166 -0.00008 0.00000 -0.00418 -0.00401 1.94766 A30 1.89885 -0.00016 0.00000 0.00553 0.00597 1.90482 A31 1.84824 0.00032 0.00000 0.00686 0.00604 1.85428 A32 1.67920 0.00063 0.00000 -0.01753 -0.01763 1.66157 A33 1.48663 0.00022 0.00000 -0.01308 -0.01312 1.47351 A34 1.86667 -0.00008 0.00000 0.00529 0.00574 1.87241 A35 1.96585 -0.00008 0.00000 0.03950 0.03916 2.00502 A36 2.21939 0.00006 0.00000 -0.00318 -0.00352 2.21587 A37 2.00920 -0.00006 0.00000 -0.00452 -0.00401 2.00520 A38 1.86806 -0.00004 0.00000 -0.00999 -0.01065 1.85741 A39 1.81543 0.00005 0.00000 -0.01055 -0.01121 1.80423 A40 1.57725 -0.00011 0.00000 -0.00375 -0.00319 1.57406 A41 1.77011 0.00001 0.00000 0.01479 0.01450 1.78461 A42 2.22840 -0.00013 0.00000 -0.00250 -0.00265 2.22575 A43 1.91327 0.00016 0.00000 0.00795 0.00847 1.92174 A44 2.03108 0.00000 0.00000 -0.00501 -0.00526 2.02583 A45 1.93151 0.00006 0.00000 -0.00570 -0.00541 1.92610 A46 1.90366 0.00003 0.00000 0.00461 0.00494 1.90860 A47 1.92676 -0.00042 0.00000 -0.01365 -0.01397 1.91279 A48 1.90913 -0.00021 0.00000 -0.01547 -0.01584 1.89329 A49 1.93407 0.00048 0.00000 0.03286 0.03327 1.96735 A50 1.85697 0.00006 0.00000 -0.00297 -0.00333 1.85364 A51 0.57238 0.00004 0.00000 -0.04992 -0.04848 0.52390 A52 1.36019 0.00026 0.00000 -0.01914 -0.02185 1.33834 A53 1.31519 0.00027 0.00000 -0.03807 -0.03807 1.27712 A54 1.81946 -0.00039 0.00000 0.00069 0.00079 1.82025 A55 1.81377 0.00051 0.00000 0.01274 0.01318 1.82695 D1 -0.57369 0.00018 0.00000 -0.00154 -0.00142 -0.57511 D2 2.94622 0.00004 0.00000 -0.00085 -0.00117 2.94505 D3 1.12506 0.00011 0.00000 0.00348 0.00312 1.12818 D4 2.85460 0.00006 0.00000 -0.00139 -0.00101 2.85359 D5 0.09133 -0.00008 0.00000 -0.00070 -0.00077 0.09056 D6 -1.72983 -0.00002 0.00000 0.00362 0.00353 -1.72631 D7 0.12082 -0.00014 0.00000 0.00605 0.00642 0.12725 D8 -2.80613 -0.00012 0.00000 0.00740 0.00776 -2.79837 D9 2.97559 0.00000 0.00000 0.00574 0.00584 2.98143 D10 0.04864 0.00002 0.00000 0.00709 0.00718 0.05582 D11 2.39821 -0.00019 0.00000 -0.04085 -0.04189 2.35632 D12 -1.86995 0.00013 0.00000 -0.01434 -0.01467 -1.88462 D13 0.23739 0.00014 0.00000 -0.01003 -0.01058 0.22681 D14 -1.10958 -0.00002 0.00000 -0.04228 -0.04294 -1.15253 D15 0.90544 0.00030 0.00000 -0.01577 -0.01572 0.88972 D16 3.01278 0.00031 0.00000 -0.01146 -0.01163 3.00115 D17 0.68565 -0.00038 0.00000 -0.03793 -0.03933 0.64632 D18 2.70068 -0.00006 0.00000 -0.01141 -0.01211 2.68857 D19 -1.47517 -0.00005 0.00000 -0.00710 -0.00802 -1.48318 D20 -1.29025 0.00056 0.00000 -0.01831 -0.01827 -1.30852 D21 0.96416 0.00039 0.00000 -0.02440 -0.02434 0.93982 D22 3.00676 0.00037 0.00000 -0.02877 -0.02888 2.97787 D23 0.84147 0.00041 0.00000 -0.02586 -0.02594 0.81553 D24 3.09588 0.00025 0.00000 -0.03195 -0.03201 3.06387 D25 -1.14471 0.00022 0.00000 -0.03632 -0.03655 -1.18126 D26 2.88347 0.00035 0.00000 -0.01808 -0.01818 2.86529 D27 -1.14531 0.00019 0.00000 -0.02417 -0.02425 -1.16956 D28 0.89729 0.00016 0.00000 -0.02854 -0.02879 0.86850 D29 0.62753 -0.00017 0.00000 0.00549 0.00558 0.63311 D30 -2.73157 -0.00018 0.00000 0.00381 0.00389 -2.72768 D31 -3.02961 0.00008 0.00000 0.00265 0.00261 -3.02700 D32 -0.10553 0.00006 0.00000 0.00097 0.00093 -0.10461 D33 -1.17296 0.00009 0.00000 0.00070 0.00111 -1.17185 D34 1.75112 0.00007 0.00000 -0.00098 -0.00058 1.75054 D35 -0.91055 0.00044 0.00000 -0.01550 -0.01573 -0.92628 D36 -3.11522 0.00053 0.00000 -0.00004 -0.00031 -3.11553 D37 1.15300 0.00033 0.00000 -0.00913 -0.00896 1.14404 D38 2.73532 0.00021 0.00000 -0.01249 -0.01273 2.72259 D39 0.53065 0.00030 0.00000 0.00297 0.00269 0.53334 D40 -1.48432 0.00011 0.00000 -0.00612 -0.00596 -1.49028 D41 0.90746 0.00036 0.00000 -0.01725 -0.01733 0.89013 D42 -1.29721 0.00045 0.00000 -0.00179 -0.00191 -1.29912 D43 2.97101 0.00025 0.00000 -0.01087 -0.01057 2.96045 D44 -1.52073 0.00021 0.00000 -0.01079 -0.01096 -1.53169 D45 0.70365 0.00033 0.00000 -0.01764 -0.01815 0.68550 D46 2.75118 0.00018 0.00000 -0.00444 -0.00488 2.74630 D47 2.69796 0.00012 0.00000 -0.00847 -0.00897 2.68899 D48 -1.36085 0.00024 0.00000 -0.01532 -0.01615 -1.37700 D49 0.68668 0.00010 0.00000 -0.00212 -0.00288 0.68380 D50 0.61220 0.00019 0.00000 -0.01159 -0.01158 0.60062 D51 2.83658 0.00031 0.00000 -0.01844 -0.01876 2.81782 D52 -1.39908 0.00016 0.00000 -0.00524 -0.00549 -1.40457 D53 -0.98347 -0.00011 0.00000 0.30705 0.30705 -0.67642 D54 -3.03472 -0.00043 0.00000 0.28677 0.28671 -2.74801 D55 1.18406 -0.00035 0.00000 0.30353 0.30257 1.48663 D56 0.45495 -0.00049 0.00000 0.01674 0.01728 0.47223 D57 2.66624 -0.00068 0.00000 0.00079 0.00148 2.66771 D58 -1.58168 -0.00044 0.00000 0.01019 0.01023 -1.57146 D59 -1.70449 -0.00029 0.00000 0.00984 0.01253 -1.69196 D60 0.50679 -0.00048 0.00000 -0.00611 -0.00327 0.50352 D61 2.54206 -0.00024 0.00000 0.00328 0.00548 2.54754 D62 2.55640 -0.00034 0.00000 0.02252 0.02288 2.57929 D63 -1.51550 -0.00053 0.00000 0.00657 0.00709 -1.50841 D64 0.51977 -0.00030 0.00000 0.01596 0.01584 0.53560 D65 -1.27060 0.00033 0.00000 -0.29054 -0.29205 -1.56264 D66 0.15413 0.00043 0.00000 -0.33202 -0.33192 -0.17780 D67 1.54704 0.00027 0.00000 -0.01348 -0.01267 1.53436 D68 -0.65172 0.00018 0.00000 0.00370 0.00506 -0.64666 D69 -2.71738 0.00022 0.00000 -0.00489 -0.00365 -2.72102 D70 0.64459 -0.00031 0.00000 0.01450 0.01190 0.65649 D71 -0.93284 -0.00036 0.00000 -0.02250 -0.02382 -0.95666 D72 0.32416 -0.00055 0.00000 0.01981 0.01994 0.34410 D73 -1.44921 -0.00040 0.00000 0.03468 0.03457 -1.41464 D74 2.20558 -0.00046 0.00000 0.03466 0.03432 2.23990 D75 2.01602 -0.00031 0.00000 0.00555 0.00586 2.02189 D76 0.24266 -0.00015 0.00000 0.02042 0.02049 0.26314 D77 -2.38574 -0.00022 0.00000 0.02041 0.02023 -2.36550 D78 -1.78669 -0.00040 0.00000 -0.02414 -0.02359 -1.81028 D79 2.72313 -0.00024 0.00000 -0.00927 -0.00897 2.71416 D80 0.09473 -0.00030 0.00000 -0.00929 -0.00922 0.08551 D81 -2.42545 0.00063 0.00000 -0.00870 -0.00879 -2.43424 D82 2.19189 0.00043 0.00000 -0.01111 -0.01103 2.18087 D83 -0.37875 0.00046 0.00000 0.01359 0.01374 -0.36502 D84 2.13910 0.00007 0.00000 -0.00287 -0.00354 2.13556 D85 0.22739 -0.00005 0.00000 -0.00046 -0.00059 0.22680 D86 -2.46558 -0.00006 0.00000 -0.00075 -0.00107 -2.46665 D87 3.06636 0.00002 0.00000 0.04933 0.04825 3.11462 D88 -2.62983 0.00002 0.00000 0.00035 0.00067 -2.62916 D89 0.96856 0.00008 0.00000 0.05710 0.05546 1.02403 D90 1.55556 0.00009 0.00000 0.00813 0.00788 1.56344 D91 -1.07337 -0.00014 0.00000 0.05076 0.04981 -1.02356 D92 -0.48638 -0.00014 0.00000 0.00178 0.00222 -0.48416 D93 1.61261 0.00003 0.00000 -0.00377 -0.00380 1.60881 D94 -2.55581 -0.00001 0.00000 -0.01744 -0.01706 -2.57288 D95 -0.46580 0.00048 0.00000 0.01160 0.01198 -0.45382 D96 -1.54087 -0.00024 0.00000 -0.00993 -0.01032 -1.55119 D97 2.59611 -0.00035 0.00000 -0.01586 -0.01654 2.57957 D98 0.52237 -0.00040 0.00000 -0.01343 -0.01370 0.50867 Item Value Threshold Converged? Maximum Force 0.002126 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.141000 0.001800 NO RMS Displacement 0.024029 0.001200 NO Predicted change in Energy= 1.279067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146994 1.165192 0.017040 2 6 0 0.737534 1.735925 0.924706 3 6 0 0.608083 -0.980606 0.765912 4 6 0 -0.158457 -0.237906 -0.123942 5 1 0 -0.610123 1.787778 -0.746482 6 1 0 -0.582761 -0.689588 -1.018253 7 6 0 1.113772 1.021482 2.204266 8 1 0 2.190247 1.061827 2.394288 9 1 0 0.635770 1.532422 3.051010 10 6 0 0.675513 -0.457969 2.186644 11 1 0 1.313811 -1.073698 2.823370 12 1 0 -0.340470 -0.538030 2.600231 13 1 0 0.708721 -2.054535 0.621166 14 1 0 0.890551 2.813841 0.913981 15 6 0 2.713736 -0.305396 0.078986 16 1 0 2.631619 -1.121646 -0.621802 17 6 0 2.638813 1.053739 -0.207609 18 1 0 2.271634 1.514935 -1.109185 19 6 0 4.523900 0.715473 0.925829 20 1 0 5.317679 0.548193 0.175043 21 1 0 4.961090 1.035322 1.877713 22 8 0 3.645280 1.740625 0.464621 23 8 0 3.734920 -0.454326 1.051730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389958 0.000000 3 C 2.394870 2.724245 0.000000 4 C 1.410210 2.408001 1.389614 0.000000 5 H 1.088608 2.147496 3.381614 2.166784 0.000000 6 H 2.168394 3.376593 2.164727 1.088045 2.492378 7 C 2.528664 1.513029 2.516533 2.936865 3.502277 8 H 3.335369 2.173581 3.053913 3.680651 4.270072 9 H 3.154766 2.138442 3.396726 3.720910 4.004797 10 C 2.831669 2.531699 1.515314 2.466321 3.911453 11 H 3.875831 3.439622 2.177120 3.398936 4.963205 12 H 3.100205 3.023300 2.111954 2.746693 4.084432 13 H 3.385832 3.802703 1.088303 2.146468 4.286395 14 H 2.144539 1.088776 3.807827 3.389817 2.462107 15 C 3.217180 2.964390 2.315502 2.880143 4.013828 16 H 3.654920 3.760978 2.457710 2.968734 4.357658 17 C 2.797072 2.315680 3.034825 3.082217 3.374134 18 H 2.690812 2.557150 3.537106 3.154123 2.917280 19 C 4.779686 3.921466 4.270349 4.892383 5.504967 20 H 5.501664 4.790661 4.986647 5.540344 6.125735 21 H 5.437968 4.386056 4.924300 5.642472 6.204112 22 O 3.861709 2.943924 4.089063 4.327748 4.424642 23 O 4.331591 3.714520 3.183673 4.072766 5.209606 6 7 8 9 10 6 H 0.000000 7 C 4.023756 0.000000 8 H 4.733124 1.093862 0.000000 9 H 4.793854 1.098417 1.751897 0.000000 10 C 3.450835 1.543099 2.155763 2.170337 0.000000 11 H 4.301463 2.193874 2.347917 2.702484 1.091772 12 H 3.629751 2.168798 3.001080 2.333027 1.099857 13 H 2.493732 3.483124 3.879509 4.333096 2.236257 14 H 4.263589 2.219733 2.636299 2.504764 3.517194 15 C 3.495487 2.972760 2.739336 4.065519 2.935958 16 H 3.267428 3.857916 3.749555 4.951468 3.486285 17 C 3.751649 2.853757 2.640292 3.854856 3.445613 18 H 3.607736 3.544446 3.533590 4.470300 4.159620 19 C 5.641953 3.654725 2.778897 4.505703 4.216243 20 H 6.145832 4.691970 3.869069 5.582129 5.158353 21 H 6.488159 3.861176 2.818709 4.509115 4.548793 22 O 5.097174 3.154689 2.510279 3.973651 4.076603 23 O 4.794011 3.221298 2.546997 4.189155 3.263129 11 12 13 14 15 11 H 0.000000 12 H 1.753105 0.000000 13 H 2.485533 2.705048 0.000000 14 H 4.351767 3.948910 4.880562 0.000000 15 C 3.175172 3.967236 2.715424 3.708215 0.000000 16 H 3.688919 4.422151 2.472405 4.569246 1.078940 17 C 3.932995 4.392473 3.751465 2.722562 1.391042 18 H 4.804522 4.979711 4.263558 2.772679 2.218290 19 C 4.135997 5.294997 4.724548 4.195773 2.244106 20 H 5.067062 6.251085 5.311846 5.027788 2.741963 21 H 4.317971 5.577096 5.404513 4.545458 3.175459 22 O 4.349696 5.063526 4.801158 2.990359 2.280941 23 O 3.063348 4.360466 3.450208 4.334781 1.418177 16 17 18 19 20 16 H 0.000000 17 C 2.214477 0.000000 18 H 2.705308 1.077201 0.000000 19 C 3.057923 2.225457 3.138969 0.000000 20 H 3.261632 2.752876 3.444158 1.105326 0.000000 21 H 4.040609 3.121198 4.047810 1.095227 1.806526 22 O 3.224968 1.391647 2.101120 1.426752 2.074288 23 O 2.112652 2.249810 3.269365 1.416605 2.068514 21 22 23 21 H 0.000000 22 O 2.055635 0.000000 23 O 2.098760 2.273882 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 1.913753 -1.187094 -0.378351 2 6 0 0.989712 -1.252074 0.657945 3 6 0 1.440770 1.155400 -0.534585 4 6 0 2.090290 0.040272 -1.049988 5 1 0 2.279709 -2.107068 -0.830891 6 1 0 2.543606 0.056926 -2.038963 7 6 0 0.733766 -0.059272 1.552916 8 1 0 -0.334734 0.106778 1.718049 9 1 0 1.167643 -0.257090 2.542430 10 6 0 1.346097 1.234191 0.975715 11 1 0 0.802342 2.120012 1.309808 12 1 0 2.374233 1.344842 1.350385 13 1 0 1.466398 2.093767 -1.085232 14 1 0 0.708029 -2.223597 1.060726 15 6 0 -0.747080 0.526059 -0.957420 16 1 0 -0.584772 0.992043 -1.916913 17 6 0 -0.843153 -0.836618 -0.694970 18 1 0 -0.556431 -1.650758 -1.339430 19 6 0 -2.645366 0.137332 0.174573 20 1 0 -3.431571 0.095924 -0.601258 21 1 0 -3.094203 0.265030 1.165412 22 8 0 -1.907983 -1.084067 0.166185 23 8 0 -1.718640 1.160818 -0.142327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9752533 0.9727075 0.9075568 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 647.8076595633 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= 0.999888 0.014005 -0.002602 0.004578 Ang= 1.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.480561160 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207532 -0.000291336 0.000020574 2 6 -0.001598662 -0.000309620 -0.000902939 3 6 -0.004687138 -0.000882678 -0.000009788 4 6 0.001219853 0.000418375 0.000355444 5 1 -0.000013720 -0.000106913 -0.000077791 6 1 -0.000040349 -0.000045705 0.000078767 7 6 0.000367798 -0.003401331 0.004226148 8 1 0.001008606 0.006279386 -0.001477469 9 1 -0.000075282 0.000099665 -0.000122888 10 6 -0.001921727 0.001093268 -0.000921487 11 1 0.003493457 0.000275870 -0.000297126 12 1 -0.000020474 -0.000552758 0.000429684 13 1 -0.000213135 -0.000054074 0.000108841 14 1 0.000255370 -0.000095139 -0.000146375 15 6 0.007195450 0.002959671 -0.000690803 16 1 -0.000086350 0.000049564 0.000089312 17 6 0.000697036 0.001137804 -0.000404129 18 1 0.000395403 0.000362060 -0.000002988 19 6 -0.001585072 0.001102763 -0.001855564 20 1 0.000385191 0.000836679 -0.000085223 21 1 -0.003259968 -0.005075682 0.000860408 22 8 -0.001980857 -0.001935059 -0.001159641 23 8 0.000257040 -0.001864808 0.001985033 ------------------------------------------------------------------- Cartesian Forces: Max 0.007195450 RMS 0.001880697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003970825 RMS 0.000620414 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 --- -0.00032 0.00173 0.00373 0.00741 0.01130 Eigenvalues --- 0.01396 0.01405 0.01469 0.01544 0.01657 Eigenvalues --- 0.01854 0.01996 0.02112 0.02318 0.02441 Eigenvalues --- 0.03005 0.03274 0.03348 0.03748 0.04175 Eigenvalues --- 0.04343 0.04529 0.04832 0.05148 0.05276 Eigenvalues --- 0.05688 0.05817 0.06257 0.06993 0.07175 Eigenvalues --- 0.08814 0.09173 0.10799 0.11805 0.11902 Eigenvalues --- 0.12284 0.14721 0.16005 0.17413 0.19339 Eigenvalues --- 0.22687 0.23651 0.25962 0.27251 0.28285 Eigenvalues --- 0.29078 0.30532 0.32034 0.32493 0.32860 Eigenvalues --- 0.34175 0.35274 0.35299 0.35450 0.35469 Eigenvalues --- 0.36061 0.38189 0.38347 0.41028 0.41102 Eigenvalues --- 0.434331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D66 R18 D53 D54 1 0.37273 0.36746 -0.36444 -0.35737 -0.33965 D55 D60 D59 D61 D63 1 -0.32851 -0.10882 -0.10556 -0.10407 -0.08980 RFO step: Lambda0=2.020367239D-03 Lambda=-8.11389516D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.03731466 RMS(Int)= 0.01541978 Iteration 2 RMS(Cart)= 0.00608848 RMS(Int)= 0.00206795 Iteration 3 RMS(Cart)= 0.00009727 RMS(Int)= 0.00206642 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00206642 Iteration 1 RMS(Cart)= 0.00020651 RMS(Int)= 0.00011951 Iteration 2 RMS(Cart)= 0.00007138 RMS(Int)= 0.00013244 Iteration 3 RMS(Cart)= 0.00002545 RMS(Int)= 0.00014241 Iteration 4 RMS(Cart)= 0.00000911 RMS(Int)= 0.00014650 Iteration 5 RMS(Cart)= 0.00000326 RMS(Int)= 0.00014803 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00014858 Iteration 7 RMS(Cart)= 0.00000042 RMS(Int)= 0.00014878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62664 -0.00024 0.00000 -0.00033 -0.00058 2.62606 R2 2.66491 -0.00053 0.00000 -0.00197 -0.00337 2.66154 R3 2.05717 0.00000 0.00000 0.00013 0.00013 2.05730 R4 2.85921 0.00143 0.00000 0.00415 0.00435 2.86357 R5 2.05749 -0.00006 0.00000 0.00004 0.00004 2.05753 R6 4.37600 0.00119 0.00000 0.00000 0.00000 4.37600 R7 2.62599 -0.00093 0.00000 -0.00088 -0.00176 2.62423 R8 2.86353 0.00064 0.00000 0.00840 0.00893 2.87246 R9 2.05659 0.00002 0.00000 0.00029 0.00029 2.05689 R10 4.37566 0.00397 0.00000 0.00000 0.00000 4.37566 R11 2.05611 -0.00003 0.00000 -0.00021 -0.00021 2.05590 R12 2.06710 -0.00024 0.00000 0.00944 0.01336 2.08046 R13 2.07571 -0.00002 0.00000 -0.00155 -0.00155 2.07416 R14 2.91603 0.00046 0.00000 0.00779 0.01192 2.92795 R15 5.32659 -0.00115 0.00000 -0.20757 -0.20414 5.12245 R16 2.06315 0.00166 0.00000 0.00315 0.00167 2.06482 R17 2.07843 0.00022 0.00000 0.00063 0.00063 2.07906 R18 8.15978 -0.00192 0.00000 0.14646 0.14292 8.30270 R19 2.03890 -0.00009 0.00000 0.00046 0.00046 2.03936 R20 2.62869 -0.00019 0.00000 -0.00229 -0.00191 2.62678 R21 2.67997 -0.00057 0.00000 0.00475 0.00215 2.68212 R22 2.03562 0.00002 0.00000 0.00016 0.00016 2.03577 R23 2.62983 -0.00306 0.00000 -0.01423 -0.01298 2.61685 R24 2.08876 0.00021 0.00000 0.00129 0.00129 2.09006 R25 2.06968 -0.00050 0.00000 0.00062 -0.00084 2.06884 R26 2.69617 -0.00005 0.00000 0.00059 0.00278 2.69895 R27 2.67700 -0.00060 0.00000 0.00669 0.00496 2.68196 A1 2.07031 0.00005 0.00000 -0.00483 -0.00434 2.06597 A2 2.08738 0.00009 0.00000 0.00040 0.00008 2.08746 A3 2.08915 -0.00015 0.00000 0.00064 0.00056 2.08971 A4 2.11368 0.00025 0.00000 0.00783 0.00949 2.12317 A5 2.08233 0.00001 0.00000 -0.00062 -0.00125 2.08109 A6 1.65310 0.00008 0.00000 -0.02374 -0.02408 1.62902 A7 2.02736 -0.00020 0.00000 -0.00397 -0.00512 2.02224 A8 1.64111 0.00022 0.00000 0.01152 0.01041 1.65152 A9 1.74310 -0.00043 0.00000 0.00448 0.00633 1.74943 A10 2.02706 0.00020 0.00000 -0.00707 -0.00592 2.02114 A11 2.08662 0.00000 0.00000 -0.00354 -0.00437 2.08225 A12 1.72724 0.00000 0.00000 0.00977 0.00922 1.73646 A13 2.04984 -0.00011 0.00000 -0.00065 -0.00078 2.04906 A14 1.70833 -0.00019 0.00000 0.00785 0.00650 1.71484 A15 1.73575 0.00002 0.00000 0.00443 0.00548 1.74123 A16 2.05248 0.00028 0.00000 -0.00285 -0.00325 2.04923 A17 2.09252 -0.00008 0.00000 0.00324 0.00342 2.09594 A18 2.11716 -0.00018 0.00000 0.00154 0.00172 2.11888 A19 1.95434 -0.00012 0.00000 -0.00969 -0.01784 1.93649 A20 1.90082 0.00033 0.00000 0.00563 0.00788 1.90870 A21 1.95243 -0.00076 0.00000 -0.01368 -0.01598 1.93644 A22 1.85166 0.00015 0.00000 0.01855 0.01637 1.86803 A23 1.89320 0.00011 0.00000 -0.01037 0.00067 1.89386 A24 1.90835 0.00035 0.00000 0.01181 0.01070 1.91906 A25 2.77965 -0.00022 0.00000 0.06332 0.05208 2.83173 A26 1.93267 0.00019 0.00000 -0.01113 -0.01170 1.92096 A27 1.95876 -0.00035 0.00000 0.00794 0.00713 1.96589 A28 1.86122 0.00003 0.00000 0.00592 0.00645 1.86766 A29 1.94766 -0.00013 0.00000 -0.00511 -0.00305 1.94461 A30 1.90482 0.00009 0.00000 0.01383 0.01350 1.91832 A31 1.85428 0.00019 0.00000 -0.01038 -0.01129 1.84299 A32 1.66157 -0.00012 0.00000 -0.06541 -0.06524 1.59633 A33 1.47351 0.00047 0.00000 0.00327 0.00358 1.47709 A34 1.87241 -0.00092 0.00000 -0.02824 -0.02909 1.84332 A35 2.00502 -0.00061 0.00000 0.01770 0.01730 2.02232 A36 2.21587 -0.00040 0.00000 -0.00229 -0.00214 2.21373 A37 2.00520 -0.00052 0.00000 -0.00357 -0.00417 2.00103 A38 1.85741 0.00143 0.00000 0.01114 0.01209 1.86950 A39 1.80423 0.00042 0.00000 0.00056 -0.00179 1.80244 A40 1.57406 -0.00004 0.00000 0.02161 0.02217 1.59623 A41 1.78461 -0.00012 0.00000 -0.03580 -0.03330 1.75131 A42 2.22575 0.00033 0.00000 0.00194 0.00157 2.22732 A43 1.92174 -0.00055 0.00000 -0.00429 -0.00506 1.91668 A44 2.02583 0.00010 0.00000 0.00709 0.00789 2.03372 A45 1.92610 -0.00021 0.00000 0.00547 0.00578 1.93188 A46 1.90860 -0.00031 0.00000 -0.00260 -0.00176 1.90684 A47 1.91279 0.00058 0.00000 0.02316 0.02246 1.93525 A48 1.89329 0.00061 0.00000 0.00871 0.00966 1.90295 A49 1.96735 -0.00156 0.00000 -0.04048 -0.04247 1.92488 A50 1.85364 0.00094 0.00000 0.00619 0.00671 1.86035 A51 0.52390 0.00042 0.00000 -0.03727 -0.03395 0.48996 A52 1.33834 0.00074 0.00000 0.01442 0.01332 1.35166 A53 1.27712 0.00083 0.00000 0.01472 0.01513 1.29225 A54 1.82025 0.00002 0.00000 0.00394 0.00241 1.82266 A55 1.82695 -0.00215 0.00000 -0.01927 -0.01928 1.80768 D1 -0.57511 -0.00008 0.00000 -0.00885 -0.00761 -0.58271 D2 2.94505 -0.00019 0.00000 -0.01784 -0.01612 2.92892 D3 1.12818 0.00026 0.00000 -0.00870 -0.00891 1.11927 D4 2.85359 -0.00004 0.00000 0.00564 0.00618 2.85977 D5 0.09056 -0.00015 0.00000 -0.00335 -0.00234 0.08822 D6 -1.72631 0.00031 0.00000 0.00579 0.00487 -1.72143 D7 0.12725 0.00008 0.00000 0.02059 0.02026 0.14751 D8 -2.79837 -0.00001 0.00000 0.01059 0.01028 -2.78809 D9 2.98143 0.00007 0.00000 0.00604 0.00638 2.98781 D10 0.05582 -0.00002 0.00000 -0.00395 -0.00361 0.05221 D11 2.35632 -0.00047 0.00000 -0.06172 -0.05511 2.30121 D12 -1.88462 -0.00015 0.00000 -0.04110 -0.04071 -1.92532 D13 0.22681 0.00003 0.00000 -0.03127 -0.03232 0.19450 D14 -1.15253 -0.00032 0.00000 -0.05241 -0.04619 -1.19872 D15 0.88972 0.00000 0.00000 -0.03180 -0.03179 0.85793 D16 3.00115 0.00018 0.00000 -0.02197 -0.02340 2.97775 D17 0.64632 -0.00073 0.00000 -0.04210 -0.03463 0.61169 D18 2.68857 -0.00041 0.00000 -0.02148 -0.02023 2.66834 D19 -1.48318 -0.00024 0.00000 -0.01165 -0.01184 -1.49502 D20 -1.30852 -0.00033 0.00000 -0.08181 -0.08143 -1.38994 D21 0.93982 0.00008 0.00000 -0.07302 -0.07313 0.86669 D22 2.97787 0.00016 0.00000 -0.06447 -0.06382 2.91405 D23 0.81553 -0.00004 0.00000 -0.07544 -0.07368 0.74185 D24 3.06387 0.00038 0.00000 -0.06665 -0.06539 2.99848 D25 -1.18126 0.00045 0.00000 -0.05810 -0.05608 -1.23734 D26 2.86529 -0.00027 0.00000 -0.07608 -0.07535 2.78994 D27 -1.16956 0.00014 0.00000 -0.06729 -0.06706 -1.23662 D28 0.86850 0.00022 0.00000 -0.05875 -0.05775 0.81075 D29 0.63311 -0.00016 0.00000 0.00349 0.00266 0.63577 D30 -2.72768 -0.00006 0.00000 0.01384 0.01300 -2.71468 D31 -3.02700 -0.00002 0.00000 -0.01920 -0.01906 -3.04606 D32 -0.10461 0.00008 0.00000 -0.00884 -0.00873 -0.11333 D33 -1.17185 0.00000 0.00000 -0.00885 -0.00810 -1.17995 D34 1.75054 0.00011 0.00000 0.00151 0.00223 1.75277 D35 -0.92628 0.00016 0.00000 -0.04381 -0.04276 -0.96903 D36 -3.11553 0.00044 0.00000 -0.03449 -0.03509 3.13256 D37 1.14404 0.00038 0.00000 -0.02977 -0.02918 1.11486 D38 2.72259 -0.00001 0.00000 -0.02079 -0.02040 2.70219 D39 0.53334 0.00027 0.00000 -0.01147 -0.01274 0.52060 D40 -1.49028 0.00021 0.00000 -0.00674 -0.00682 -1.49710 D41 0.89013 0.00011 0.00000 -0.03026 -0.03030 0.85983 D42 -1.29912 0.00039 0.00000 -0.02094 -0.02263 -1.32176 D43 2.96045 0.00033 0.00000 -0.01622 -0.01672 2.94372 D44 -1.53169 0.00001 0.00000 -0.06659 -0.06606 -1.59775 D45 0.68550 -0.00036 0.00000 -0.07114 -0.07021 0.61529 D46 2.74630 0.00043 0.00000 -0.06606 -0.06511 2.68119 D47 2.68899 -0.00015 0.00000 -0.06358 -0.06386 2.62513 D48 -1.37700 -0.00052 0.00000 -0.06813 -0.06801 -1.44501 D49 0.68380 0.00028 0.00000 -0.06305 -0.06291 0.62089 D50 0.60062 0.00002 0.00000 -0.06614 -0.06626 0.53436 D51 2.81782 -0.00036 0.00000 -0.07069 -0.07041 2.74741 D52 -1.40457 0.00044 0.00000 -0.06562 -0.06531 -1.46988 D53 -0.67642 -0.00003 0.00000 0.31268 0.31238 -0.36404 D54 -2.74801 -0.00046 0.00000 0.29973 0.30273 -2.44528 D55 1.48663 -0.00100 0.00000 0.28138 0.28104 1.76767 D56 0.47223 -0.00028 0.00000 0.05183 0.05086 0.52309 D57 2.66771 -0.00068 0.00000 0.04994 0.04911 2.71682 D58 -1.57146 -0.00048 0.00000 0.04277 0.04179 -1.52966 D59 -1.69196 0.00031 0.00000 0.08071 0.08331 -1.60865 D60 0.50352 -0.00010 0.00000 0.07882 0.08155 0.58508 D61 2.54754 0.00011 0.00000 0.07166 0.07424 2.62178 D62 2.57929 -0.00012 0.00000 0.05803 0.05754 2.63683 D63 -1.50841 -0.00052 0.00000 0.05614 0.05578 -1.45263 D64 0.53560 -0.00031 0.00000 0.04898 0.04847 0.58407 D65 -1.56264 0.00082 0.00000 -0.31854 -0.32281 -1.88545 D66 -0.17780 0.00124 0.00000 -0.31700 -0.31887 -0.49666 D67 1.53436 -0.00018 0.00000 0.00730 0.00755 1.54191 D68 -0.64666 -0.00007 0.00000 0.01991 0.01995 -0.62671 D69 -2.72102 -0.00022 0.00000 0.01237 0.01223 -2.70880 D70 0.65649 -0.00001 0.00000 -0.01879 -0.02195 0.63453 D71 -0.95666 0.00007 0.00000 -0.03644 -0.03537 -0.99203 D72 0.34410 0.00020 0.00000 0.08103 0.07975 0.42385 D73 -1.41464 -0.00021 0.00000 0.05131 0.05127 -1.36338 D74 2.23990 0.00005 0.00000 0.03927 0.03967 2.27956 D75 2.02189 -0.00006 0.00000 0.06211 0.06084 2.08273 D76 0.26314 -0.00048 0.00000 0.03239 0.03236 0.29551 D77 -2.36550 -0.00021 0.00000 0.02035 0.02076 -2.34474 D78 -1.81028 0.00062 0.00000 0.06947 0.06883 -1.74146 D79 2.71416 0.00021 0.00000 0.03975 0.04034 2.75451 D80 0.08551 0.00048 0.00000 0.02772 0.02874 0.11426 D81 -2.43424 0.00012 0.00000 -0.00181 -0.00249 -2.43673 D82 2.18087 0.00012 0.00000 -0.01301 -0.01354 2.16732 D83 -0.36502 -0.00040 0.00000 -0.01901 -0.02031 -0.38533 D84 2.13556 0.00012 0.00000 -0.03897 -0.04072 2.09484 D85 0.22680 -0.00010 0.00000 -0.02143 -0.02198 0.20482 D86 -2.46665 0.00003 0.00000 -0.03075 -0.03063 -2.49728 D87 3.11462 -0.00057 0.00000 0.05701 0.05431 -3.11426 D88 -2.62916 -0.00024 0.00000 0.01590 0.01711 -2.61205 D89 1.02403 -0.00044 0.00000 0.05152 0.04689 1.07091 D90 1.56344 -0.00012 0.00000 0.01041 0.00969 1.57313 D91 -1.02356 -0.00108 0.00000 0.06224 0.05745 -0.96611 D92 -0.48416 -0.00075 0.00000 0.02113 0.02026 -0.46390 D93 1.60881 0.00034 0.00000 0.03451 0.03442 1.64323 D94 -2.57288 0.00028 0.00000 0.04487 0.04629 -2.52658 D95 -0.45382 -0.00070 0.00000 0.00511 0.00495 -0.44888 D96 -1.55119 -0.00020 0.00000 -0.00763 -0.00802 -1.55921 D97 2.57957 0.00073 0.00000 -0.00333 -0.00178 2.57779 D98 0.50867 0.00026 0.00000 0.00477 0.00576 0.51444 Item Value Threshold Converged? Maximum Force 0.003029 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.160921 0.001800 NO RMS Displacement 0.043002 0.001200 NO Predicted change in Energy= 1.259780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131305 1.182665 0.032939 2 6 0 0.762670 1.727144 0.946987 3 6 0 0.603717 -0.975272 0.751312 4 6 0 -0.147794 -0.215551 -0.135535 5 1 0 -0.586072 1.822750 -0.721182 6 1 0 -0.569792 -0.651153 -1.038735 7 6 0 1.145049 0.995462 2.217681 8 1 0 2.237381 0.989232 2.354878 9 1 0 0.715491 1.518265 3.081904 10 6 0 0.645074 -0.470686 2.184559 11 1 0 1.242060 -1.110707 2.838682 12 1 0 -0.382176 -0.525164 2.574703 13 1 0 0.685713 -2.049443 0.595831 14 1 0 0.932640 2.802593 0.948642 15 6 0 2.729735 -0.321832 0.107414 16 1 0 2.679056 -1.170167 -0.557716 17 6 0 2.619254 1.018990 -0.242129 18 1 0 2.224508 1.429779 -1.156443 19 6 0 4.501918 0.766319 0.913255 20 1 0 5.319648 0.590031 0.189722 21 1 0 4.901023 1.120024 1.869372 22 8 0 3.611768 1.751517 0.387098 23 8 0 3.734304 -0.411740 1.106023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389652 0.000000 3 C 2.390190 2.714150 0.000000 4 C 1.408425 2.403095 1.388684 0.000000 5 H 1.088678 2.147331 3.378278 2.165580 0.000000 6 H 2.168788 3.372661 2.164820 1.087934 2.494253 7 C 2.537168 1.515334 2.515367 2.945441 3.509715 8 H 3.322573 2.168281 3.016547 3.652769 4.257791 9 H 3.182119 2.145630 3.414949 3.755435 4.031158 10 C 2.822375 2.525049 1.520038 2.465070 3.901140 11 H 3.875291 3.444086 2.186993 3.402788 4.961841 12 H 3.072488 3.005500 2.121164 2.737917 4.051806 13 H 3.380959 3.793658 1.088458 2.143080 4.283204 14 H 2.143515 1.088798 3.797287 3.384076 2.460669 15 C 3.233359 2.961846 2.315501 2.889723 4.034896 16 H 3.712522 3.785641 2.461416 3.013405 4.432305 17 C 2.769121 2.315682 3.004396 3.031833 3.339108 18 H 2.650575 2.578723 3.471421 3.062218 2.871104 19 C 4.734454 3.860868 4.272627 4.866606 5.447483 20 H 5.485316 4.757365 5.000557 5.536035 6.101383 21 H 5.357307 4.283147 4.909904 5.594101 6.108437 22 O 3.802581 2.903692 4.076322 4.275139 4.342260 23 O 4.317009 3.664795 3.200619 4.080520 5.195890 6 7 8 9 10 6 H 0.000000 7 C 4.031905 0.000000 8 H 4.699754 1.100932 0.000000 9 H 4.830940 1.097599 1.767651 0.000000 10 C 3.449361 1.549407 2.166982 2.183142 0.000000 11 H 4.304458 2.197954 2.373705 2.692197 1.092655 12 H 3.620498 2.184533 3.033776 2.374390 1.100192 13 H 2.490645 3.480349 3.838680 4.348561 2.240130 14 H 4.258559 2.218400 2.639720 2.499491 3.510632 15 C 3.508417 2.949529 2.648094 4.036178 2.946609 16 H 3.325021 3.840046 3.652573 4.932553 3.485173 17 C 3.687000 2.867838 2.625102 3.863002 3.464872 18 H 3.486007 3.569114 3.538873 4.499838 4.155559 19 C 5.616203 3.608685 2.693715 4.427809 4.245191 20 H 6.142894 4.658784 3.787828 5.515850 5.191931 21 H 6.443909 3.774145 2.710684 4.375786 4.554426 22 O 5.029042 3.163440 2.518367 3.962929 4.119505 23 O 4.814825 3.149642 2.400655 4.091730 3.272622 11 12 13 14 15 11 H 0.000000 12 H 1.746622 0.000000 13 H 2.494219 2.716569 0.000000 14 H 4.356823 3.930239 4.871108 0.000000 15 C 3.208633 3.976538 2.720518 3.701250 0.000000 16 H 3.688362 4.427100 2.465200 4.593681 1.079184 17 C 3.990447 4.396310 3.722370 2.728341 1.390032 18 H 4.835318 4.953590 4.188477 2.825761 2.218272 19 C 4.225775 5.318150 4.753178 4.109430 2.230266 20 H 5.151333 6.280334 5.348374 4.971643 2.746984 21 H 4.393601 5.578201 5.425519 4.407589 3.146098 22 O 4.451753 5.091216 4.801319 2.932204 2.270459 23 O 3.114794 4.372104 3.498038 4.266852 1.419317 16 17 18 19 20 16 H 0.000000 17 C 2.212595 0.000000 18 H 2.706438 1.077285 0.000000 19 C 3.039171 2.223326 3.148083 0.000000 20 H 3.260321 2.768146 3.478107 1.106011 0.000000 21 H 4.009098 3.110484 4.051572 1.094784 1.810349 22 O 3.209184 1.384777 2.100125 1.428223 2.074816 23 O 2.111110 2.260052 3.284726 1.419231 2.087216 21 22 23 21 H 0.000000 22 O 2.063515 0.000000 23 O 2.071289 2.282882 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 1.878505 -1.241839 -0.257558 2 6 0 0.948604 -1.181393 0.773346 3 6 0 1.458693 1.080270 -0.637787 4 6 0 2.075223 -0.093939 -1.049573 5 1 0 2.220997 -2.210810 -0.616743 6 1 0 2.523428 -0.182763 -2.036904 7 6 0 0.705804 0.096176 1.551228 8 1 0 -0.371322 0.308786 1.632768 9 1 0 1.088455 -0.021758 2.573184 10 6 0 1.394664 1.302269 0.864588 11 1 0 0.908206 2.243915 1.130216 12 1 0 2.431522 1.394215 1.220809 13 1 0 1.515241 1.962629 -1.272598 14 1 0 0.637557 -2.102445 1.263646 15 6 0 -0.753951 0.490526 -0.981226 16 1 0 -0.611543 0.922581 -1.959841 17 6 0 -0.833133 -0.862108 -0.670902 18 1 0 -0.524582 -1.695569 -1.279739 19 6 0 -2.629337 0.139620 0.173710 20 1 0 -3.438217 0.069239 -0.577302 21 1 0 -3.042373 0.321683 1.171110 22 8 0 -1.894332 -1.084844 0.190406 23 8 0 -1.706641 1.161445 -0.170850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9740351 0.9809397 0.9147306 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8775229515 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= 0.999234 0.038796 0.000313 0.005178 Ang= 4.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.478638852 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322846 0.000268067 -0.000190716 2 6 -0.002806209 0.001597747 -0.000181924 3 6 -0.006418871 -0.002765074 0.002833897 4 6 -0.000516373 -0.000836380 0.000482051 5 1 0.000056790 0.000047827 -0.000004114 6 1 0.000057203 -0.000012780 -0.000030849 7 6 0.002228559 -0.007064129 -0.000178602 8 1 -0.004639668 0.005582932 0.000817677 9 1 -0.000000049 -0.000053865 -0.000047686 10 6 0.001924106 0.003312066 -0.000666176 11 1 0.004082772 0.000151701 -0.001201992 12 1 -0.000139845 0.001180429 -0.000486859 13 1 0.000328543 0.000012144 0.000132850 14 1 0.000274963 0.000065184 -0.000544346 15 6 0.002209024 -0.001400523 -0.002723743 16 1 -0.000914391 -0.000191710 0.000095094 17 6 0.002314147 -0.001326809 0.001835034 18 1 0.000400604 0.000312442 0.000151016 19 6 -0.000298711 0.000688911 0.004853044 20 1 -0.001071048 -0.000688436 0.000071214 21 1 -0.001162688 -0.001789152 -0.000697951 22 8 0.003011975 0.000099108 0.001344745 23 8 0.000756321 0.002810302 -0.005661665 ------------------------------------------------------------------- Cartesian Forces: Max 0.007064129 RMS 0.002155333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003920066 RMS 0.000822572 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 --- -0.00121 0.00164 0.00354 0.00752 0.01070 Eigenvalues --- 0.01397 0.01405 0.01471 0.01543 0.01645 Eigenvalues --- 0.01847 0.01953 0.02130 0.02299 0.02432 Eigenvalues --- 0.02865 0.03265 0.03349 0.03774 0.04156 Eigenvalues --- 0.04338 0.04544 0.04822 0.05139 0.05266 Eigenvalues --- 0.05682 0.05806 0.06237 0.07010 0.07128 Eigenvalues --- 0.08806 0.09148 0.10648 0.11782 0.11847 Eigenvalues --- 0.12235 0.14477 0.15977 0.17283 0.19182 Eigenvalues --- 0.22538 0.23562 0.25887 0.27130 0.28105 Eigenvalues --- 0.29122 0.30398 0.32031 0.32485 0.32858 Eigenvalues --- 0.34179 0.35232 0.35298 0.35424 0.35465 Eigenvalues --- 0.35924 0.38189 0.38340 0.40987 0.41063 Eigenvalues --- 0.433121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D66 D53 D54 D55 1 0.43690 0.41120 -0.37359 -0.36171 -0.35425 R18 R15 D61 D59 A25 1 -0.16972 0.13834 -0.10178 -0.09846 -0.09764 RFO step: Lambda0=9.351755442D-04 Lambda=-1.88748206D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.02804895 RMS(Int)= 0.00905587 Iteration 2 RMS(Cart)= 0.00677517 RMS(Int)= 0.00223918 Iteration 3 RMS(Cart)= 0.00017928 RMS(Int)= 0.00220714 Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.00220714 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00220714 Iteration 1 RMS(Cart)= 0.00020455 RMS(Int)= 0.00011800 Iteration 2 RMS(Cart)= 0.00007055 RMS(Int)= 0.00013074 Iteration 3 RMS(Cart)= 0.00002501 RMS(Int)= 0.00014051 Iteration 4 RMS(Cart)= 0.00000889 RMS(Int)= 0.00014448 Iteration 5 RMS(Cart)= 0.00000316 RMS(Int)= 0.00014596 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00014649 Iteration 7 RMS(Cart)= 0.00000040 RMS(Int)= 0.00014667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62606 0.00036 0.00000 -0.00029 -0.00067 2.62540 R2 2.66154 0.00112 0.00000 0.00582 0.00420 2.66574 R3 2.05730 0.00001 0.00000 -0.00006 -0.00006 2.05724 R4 2.86357 0.00072 0.00000 -0.00771 -0.00727 2.85630 R5 2.05753 0.00011 0.00000 -0.00025 -0.00025 2.05728 R6 4.37600 0.00176 0.00000 0.00000 0.00000 4.37600 R7 2.62423 0.00007 0.00000 0.00273 0.00178 2.62601 R8 2.87246 -0.00067 0.00000 -0.01078 -0.00964 2.86282 R9 2.05689 -0.00001 0.00000 -0.00027 -0.00027 2.05661 R10 4.37566 0.00392 0.00000 0.00000 0.00000 4.37566 R11 2.05590 0.00001 0.00000 0.00019 0.00019 2.05608 R12 2.08046 -0.00256 0.00000 -0.01896 -0.01434 2.06611 R13 2.07416 -0.00006 0.00000 0.00010 0.00010 2.07426 R14 2.92795 -0.00220 0.00000 -0.01600 -0.01280 2.91515 R15 5.12245 0.00186 0.00000 -0.21447 -0.20999 4.91246 R16 2.06482 0.00112 0.00000 -0.00902 -0.01088 2.05394 R17 2.07906 -0.00010 0.00000 -0.00063 -0.00063 2.07843 R18 8.30270 -0.00279 0.00000 -0.11451 -0.11731 8.18540 R19 2.03936 0.00013 0.00000 -0.00079 -0.00079 2.03857 R20 2.62678 -0.00062 0.00000 -0.00163 -0.00039 2.62639 R21 2.68212 -0.00160 0.00000 -0.00436 -0.00718 2.67494 R22 2.03577 -0.00016 0.00000 -0.00119 -0.00119 2.03458 R23 2.61685 0.00248 0.00000 0.02171 0.02195 2.63880 R24 2.09006 -0.00073 0.00000 -0.00279 -0.00279 2.08727 R25 2.06884 -0.00130 0.00000 0.01106 0.00782 2.07666 R26 2.69895 -0.00169 0.00000 0.01482 0.01627 2.71522 R27 2.68196 -0.00135 0.00000 -0.00695 -0.00987 2.67209 A1 2.06597 0.00005 0.00000 0.00075 0.00169 2.06766 A2 2.08746 -0.00005 0.00000 -0.00020 -0.00062 2.08684 A3 2.08971 0.00012 0.00000 0.00136 0.00119 2.09090 A4 2.12317 -0.00036 0.00000 -0.00868 -0.00680 2.11637 A5 2.08109 0.00024 0.00000 0.00589 0.00537 2.08645 A6 1.62902 0.00096 0.00000 0.01721 0.01577 1.64479 A7 2.02224 0.00014 0.00000 0.00353 0.00189 2.02413 A8 1.65152 -0.00077 0.00000 -0.01930 -0.01892 1.63259 A9 1.74943 -0.00032 0.00000 -0.00102 0.00088 1.75030 A10 2.02114 -0.00010 0.00000 0.00003 0.00067 2.02182 A11 2.08225 -0.00002 0.00000 -0.00087 -0.00158 2.08066 A12 1.73646 0.00010 0.00000 0.00489 0.00413 1.74059 A13 2.04906 0.00044 0.00000 0.00810 0.00841 2.05747 A14 1.71484 -0.00112 0.00000 -0.01867 -0.01888 1.69596 A15 1.74123 0.00037 0.00000 -0.00022 0.00015 1.74138 A16 2.04923 -0.00011 0.00000 0.00100 0.00080 2.05002 A17 2.09594 0.00009 0.00000 -0.00315 -0.00292 2.09302 A18 2.11888 -0.00001 0.00000 0.00037 0.00037 2.11925 A19 1.93649 -0.00015 0.00000 -0.02673 -0.03214 1.90436 A20 1.90870 -0.00006 0.00000 0.01325 0.01535 1.92405 A21 1.93644 0.00011 0.00000 0.01598 0.01344 1.94989 A22 1.86803 -0.00035 0.00000 0.00892 0.00441 1.87244 A23 1.89386 0.00041 0.00000 -0.00666 0.00543 1.89929 A24 1.91906 0.00003 0.00000 -0.00527 -0.00706 1.91199 A25 2.83173 0.00083 0.00000 0.09523 0.09145 2.92319 A26 1.92096 0.00130 0.00000 -0.00498 -0.00397 1.91700 A27 1.96589 -0.00034 0.00000 -0.00736 -0.00882 1.95707 A28 1.86766 -0.00077 0.00000 0.00428 0.00432 1.87198 A29 1.94461 -0.00038 0.00000 0.00639 0.00787 1.95249 A30 1.91832 -0.00068 0.00000 -0.01100 -0.01227 1.90605 A31 1.84299 0.00079 0.00000 0.01297 0.01299 1.85598 A32 1.59633 0.00063 0.00000 -0.00003 -0.00184 1.59449 A33 1.47709 0.00011 0.00000 -0.01623 -0.01614 1.46095 A34 1.84332 0.00035 0.00000 0.02235 0.02187 1.86519 A35 2.02232 0.00039 0.00000 0.02279 0.02294 2.04526 A36 2.21373 0.00077 0.00000 0.00895 0.00918 2.22291 A37 2.00103 0.00056 0.00000 -0.00753 -0.00789 1.99314 A38 1.86950 -0.00165 0.00000 -0.01765 -0.01760 1.85190 A39 1.80244 0.00011 0.00000 -0.01715 -0.01691 1.78553 A40 1.59623 -0.00044 0.00000 -0.01253 -0.01314 1.58309 A41 1.75131 0.00018 0.00000 0.02424 0.02607 1.77738 A42 2.22732 -0.00045 0.00000 -0.00781 -0.00866 2.21866 A43 1.91668 0.00046 0.00000 0.01708 0.01595 1.93263 A44 2.03372 0.00008 0.00000 -0.00521 -0.00400 2.02973 A45 1.93188 0.00045 0.00000 -0.00774 -0.00722 1.92466 A46 1.90684 -0.00012 0.00000 0.01277 0.01285 1.91969 A47 1.93525 -0.00114 0.00000 -0.02910 -0.02811 1.90714 A48 1.90295 -0.00045 0.00000 -0.02992 -0.02822 1.87473 A49 1.92488 0.00187 0.00000 0.05770 0.05506 1.97994 A50 1.86035 -0.00065 0.00000 -0.00408 -0.00448 1.85587 A51 0.48996 0.00011 0.00000 -0.00530 0.00197 0.49192 A52 1.35166 -0.00016 0.00000 0.01076 0.01161 1.36326 A53 1.29225 0.00017 0.00000 0.01831 0.01790 1.31015 A54 1.82266 -0.00021 0.00000 0.01606 0.01115 1.83381 A55 1.80768 0.00278 0.00000 0.05877 0.05602 1.86369 D1 -0.58271 0.00066 0.00000 0.01715 0.01839 -0.56432 D2 2.92892 0.00056 0.00000 0.01405 0.01648 2.94540 D3 1.11927 0.00031 0.00000 0.00392 0.00492 1.12419 D4 2.85977 0.00021 0.00000 0.00989 0.00981 2.86958 D5 0.08822 0.00011 0.00000 0.00679 0.00790 0.09612 D6 -1.72143 -0.00014 0.00000 -0.00333 -0.00366 -1.72510 D7 0.14751 -0.00045 0.00000 -0.00613 -0.00687 0.14064 D8 -2.78809 -0.00028 0.00000 0.00327 0.00219 -2.78590 D9 2.98781 -0.00004 0.00000 0.00086 0.00141 2.98922 D10 0.05221 0.00014 0.00000 0.01026 0.01047 0.06269 D11 2.30121 0.00066 0.00000 -0.03036 -0.02166 2.27955 D12 -1.92532 0.00010 0.00000 -0.02724 -0.02628 -1.95160 D13 0.19450 0.00017 0.00000 -0.01470 -0.01579 0.17871 D14 -1.19872 0.00078 0.00000 -0.02677 -0.01903 -1.21775 D15 0.85793 0.00022 0.00000 -0.02365 -0.02365 0.83428 D16 2.97775 0.00029 0.00000 -0.01112 -0.01316 2.96459 D17 0.61169 0.00006 0.00000 -0.03723 -0.02747 0.58422 D18 2.66834 -0.00050 0.00000 -0.03411 -0.03208 2.63626 D19 -1.49502 -0.00044 0.00000 -0.02158 -0.02159 -1.51661 D20 -1.38994 0.00120 0.00000 0.01322 0.01361 -1.37634 D21 0.86669 0.00061 0.00000 -0.00296 -0.00298 0.86371 D22 2.91405 0.00061 0.00000 -0.00806 -0.00692 2.90713 D23 0.74185 0.00087 0.00000 0.00441 0.00640 0.74825 D24 2.99848 0.00028 0.00000 -0.01177 -0.01018 2.98830 D25 -1.23734 0.00028 0.00000 -0.01687 -0.01413 -1.25146 D26 2.78994 0.00077 0.00000 0.00313 0.00396 2.79389 D27 -1.23662 0.00018 0.00000 -0.01305 -0.01263 -1.24925 D28 0.81075 0.00018 0.00000 -0.01815 -0.01657 0.79418 D29 0.63577 -0.00059 0.00000 0.00173 0.00068 0.63646 D30 -2.71468 -0.00076 0.00000 -0.00824 -0.00894 -2.72362 D31 -3.04606 0.00016 0.00000 0.01797 0.01768 -3.02838 D32 -0.11333 -0.00001 0.00000 0.00800 0.00806 -0.10527 D33 -1.17995 0.00067 0.00000 0.02052 0.01994 -1.16002 D34 1.75277 0.00050 0.00000 0.01055 0.01032 1.76309 D35 -0.96903 0.00066 0.00000 0.00119 0.00232 -0.96672 D36 3.13256 0.00041 0.00000 0.00205 0.00150 3.13406 D37 1.11486 0.00011 0.00000 -0.01227 -0.01206 1.10280 D38 2.70219 0.00006 0.00000 -0.01193 -0.01129 2.69090 D39 0.52060 -0.00018 0.00000 -0.01106 -0.01211 0.50849 D40 -1.49710 -0.00049 0.00000 -0.02538 -0.02566 -1.52277 D41 0.85983 0.00014 0.00000 -0.00326 -0.00290 0.85693 D42 -1.32176 -0.00010 0.00000 -0.00239 -0.00372 -1.32547 D43 2.94372 -0.00040 0.00000 -0.01672 -0.01727 2.92645 D44 -1.59775 0.00008 0.00000 -0.01279 -0.01194 -1.60970 D45 0.61529 0.00095 0.00000 -0.00593 -0.00499 0.61030 D46 2.68119 -0.00064 0.00000 0.00084 0.00240 2.68358 D47 2.62513 0.00046 0.00000 -0.00908 -0.00868 2.61645 D48 -1.44501 0.00133 0.00000 -0.00222 -0.00172 -1.44673 D49 0.62089 -0.00027 0.00000 0.00455 0.00566 0.62655 D50 0.53436 0.00021 0.00000 -0.01227 -0.01230 0.52207 D51 2.74741 0.00108 0.00000 -0.00541 -0.00534 2.74207 D52 -1.46988 -0.00052 0.00000 0.00136 0.00204 -1.46784 D53 -0.36404 -0.00088 0.00000 0.22226 0.22275 -0.14130 D54 -2.44528 -0.00050 0.00000 0.21588 0.21965 -2.22563 D55 1.76767 -0.00056 0.00000 0.22076 0.22267 1.99034 D56 0.52309 -0.00049 0.00000 0.00767 0.00713 0.53022 D57 2.71682 -0.00024 0.00000 -0.00094 -0.00156 2.71526 D58 -1.52966 0.00009 0.00000 0.01205 0.01150 -1.51816 D59 -1.60865 -0.00064 0.00000 0.03521 0.03508 -1.57357 D60 0.58508 -0.00039 0.00000 0.02660 0.02639 0.61147 D61 2.62178 -0.00007 0.00000 0.03959 0.03945 2.66123 D62 2.63683 -0.00047 0.00000 0.03127 0.03062 2.66745 D63 -1.45263 -0.00022 0.00000 0.02266 0.02194 -1.43070 D64 0.58407 0.00010 0.00000 0.03564 0.03499 0.61906 D65 -1.88545 -0.00020 0.00000 -0.28312 -0.28323 -2.16868 D66 -0.49666 0.00048 0.00000 -0.26485 -0.26660 -0.76327 D67 1.54191 0.00159 0.00000 0.04804 0.04669 1.58860 D68 -0.62671 0.00042 0.00000 0.05528 0.05259 -0.57412 D69 -2.70880 0.00096 0.00000 0.05719 0.05510 -2.65370 D70 0.63453 -0.00120 0.00000 -0.09999 -0.09776 0.53677 D71 -0.99203 -0.00049 0.00000 -0.09063 -0.08825 -1.08028 D72 0.42385 -0.00127 0.00000 -0.00554 -0.00596 0.41788 D73 -1.36338 -0.00059 0.00000 0.02873 0.02861 -1.33476 D74 2.27956 -0.00086 0.00000 0.01998 0.02119 2.30075 D75 2.08273 -0.00058 0.00000 -0.00612 -0.00656 2.07617 D76 0.29551 0.00010 0.00000 0.02815 0.02801 0.32352 D77 -2.34474 -0.00017 0.00000 0.01940 0.02059 -2.32415 D78 -1.74146 -0.00103 0.00000 -0.03533 -0.03566 -1.77711 D79 2.75451 -0.00035 0.00000 -0.00106 -0.00108 2.75342 D80 0.11426 -0.00062 0.00000 -0.00981 -0.00851 0.10575 D81 -2.43673 0.00138 0.00000 0.04225 0.04289 -2.39385 D82 2.16732 0.00074 0.00000 0.05445 0.05538 2.22271 D83 -0.38533 0.00089 0.00000 0.07167 0.07186 -0.31347 D84 2.09484 0.00004 0.00000 -0.06730 -0.06746 2.02739 D85 0.20482 -0.00030 0.00000 -0.06429 -0.06565 0.13917 D86 -2.49728 -0.00035 0.00000 -0.07019 -0.06988 -2.56716 D87 -3.11426 0.00011 0.00000 0.03095 0.02728 -3.08699 D88 -2.61205 0.00026 0.00000 0.02446 0.02818 -2.58386 D89 1.07091 0.00027 0.00000 0.03905 0.03342 1.10433 D90 1.57313 0.00042 0.00000 0.03257 0.03432 1.60745 D91 -0.96611 0.00026 0.00000 0.02855 0.02474 -0.94138 D92 -0.46390 0.00041 0.00000 0.02207 0.02564 -0.43825 D93 1.64323 -0.00037 0.00000 0.09032 0.08968 1.73291 D94 -2.52658 -0.00017 0.00000 0.07025 0.07134 -2.45524 D95 -0.44888 0.00144 0.00000 0.12036 0.11878 -0.33009 D96 -1.55921 0.00037 0.00000 -0.11053 -0.11111 -1.67032 D97 2.57779 -0.00071 0.00000 -0.12074 -0.12016 2.45763 D98 0.51444 -0.00080 0.00000 -0.11362 -0.11349 0.40095 Item Value Threshold Converged? Maximum Force 0.003175 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.222784 0.001800 NO RMS Displacement 0.034503 0.001200 NO Predicted change in Energy=-5.383886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144268 1.182720 0.037714 2 6 0 0.765610 1.725248 0.936567 3 6 0 0.586592 -0.981685 0.751798 4 6 0 -0.176070 -0.218292 -0.123780 5 1 0 -0.609251 1.824090 -0.709004 6 1 0 -0.612729 -0.651374 -1.021322 7 6 0 1.169002 0.981815 2.189234 8 1 0 2.259661 0.974122 2.265380 9 1 0 0.783693 1.498135 3.077937 10 6 0 0.660646 -0.474601 2.177427 11 1 0 1.264636 -1.119377 2.810519 12 1 0 -0.359240 -0.505227 2.588016 13 1 0 0.668252 -2.054541 0.588282 14 1 0 0.936690 2.800361 0.944218 15 6 0 2.708242 -0.322097 0.099808 16 1 0 2.643510 -1.176669 -0.555368 17 6 0 2.622874 1.019508 -0.252922 18 1 0 2.212989 1.427792 -1.160932 19 6 0 4.503348 0.774865 0.956072 20 1 0 5.377088 0.584930 0.307614 21 1 0 4.828877 1.177343 1.925438 22 8 0 3.645464 1.755088 0.349697 23 8 0 3.738252 -0.409101 1.066868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389300 0.000000 3 C 2.393475 2.719131 0.000000 4 C 1.410648 2.405919 1.389625 0.000000 5 H 1.088647 2.146607 3.381768 2.168284 0.000000 6 H 2.169081 3.373645 2.165972 1.088032 2.495090 7 C 2.528652 1.511486 2.502150 2.932491 3.503055 8 H 3.284035 2.135912 2.985845 3.614238 4.219012 9 H 3.194300 2.153455 3.405771 3.757426 4.048143 10 C 2.823646 2.527863 1.514937 2.461979 3.902320 11 H 3.869511 3.442763 2.171874 3.390825 4.956057 12 H 3.065848 2.994594 2.119742 2.733079 4.044573 13 H 3.382776 3.797050 1.088314 2.142830 4.284710 14 H 2.146388 1.088666 3.803086 3.389855 2.464991 15 C 3.225701 2.943740 2.315501 2.894826 4.033120 16 H 3.700023 3.764771 2.444916 3.009117 4.428161 17 C 2.787147 2.315682 3.026662 3.063154 3.361844 18 H 2.655838 2.565714 3.479839 3.081051 2.885538 19 C 4.755004 3.856720 4.297461 4.904018 5.478323 20 H 5.560177 4.791830 5.059686 5.627506 6.197200 21 H 5.319371 4.217606 4.902633 5.585390 6.077155 22 O 3.845388 2.939195 4.124113 4.326954 4.384999 23 O 4.320534 3.661833 3.218708 4.095847 5.200158 6 7 8 9 10 6 H 0.000000 7 C 4.018649 0.000000 8 H 4.657819 1.093341 0.000000 9 H 4.834698 1.097653 1.764460 0.000000 10 C 3.447423 1.542633 2.159487 2.172038 0.000000 11 H 4.292614 2.193206 2.381174 2.674732 1.086898 12 H 3.621179 2.169297 3.025097 2.357918 1.099858 13 H 2.490103 3.468899 3.810255 4.339725 2.240904 14 H 4.263628 2.216110 2.613594 2.504387 3.510325 15 C 3.520540 2.904332 2.563418 3.985773 2.921028 16 H 3.331087 3.790259 3.567893 4.880000 3.448597 17 C 3.721749 2.842409 2.544765 3.834878 3.462557 18 H 3.510997 3.537289 3.456532 4.473907 4.144093 19 C 5.667318 3.561092 2.605403 4.342956 4.221284 20 H 6.258788 4.626661 3.701711 5.441315 5.183014 21 H 6.452804 3.674576 2.599564 4.218374 4.490721 22 O 5.079662 3.180363 2.490020 3.962203 4.149850 23 O 4.832212 3.129759 2.352863 4.051094 3.272505 11 12 13 14 15 11 H 0.000000 12 H 1.750332 0.000000 13 H 2.483655 2.730394 0.000000 14 H 4.353732 3.912598 4.875328 0.000000 15 C 3.172949 3.954006 2.720574 3.687976 0.000000 16 H 3.637825 4.398660 2.445453 4.580257 1.078767 17 C 3.975464 4.391896 3.738710 2.729065 1.389825 18 H 4.812470 4.940398 4.191969 2.818606 2.212884 19 C 4.185258 5.286459 4.780039 4.101685 2.271326 20 H 5.107000 6.268503 5.405434 5.003052 2.826415 21 H 4.331525 5.494235 5.435427 4.329677 3.174640 22 O 4.470630 5.114367 4.840866 2.963698 2.292494 23 O 3.108631 4.371793 3.515881 4.261975 1.415519 16 17 18 19 20 16 H 0.000000 17 C 2.217001 0.000000 18 H 2.708370 1.076654 0.000000 19 C 3.090621 2.248933 3.186497 0.000000 20 H 3.364582 2.844073 3.588672 1.104533 0.000000 21 H 4.058522 3.104289 4.053551 1.098921 1.807994 22 O 3.227732 1.396395 2.107394 1.436834 2.090349 23 O 2.102206 2.242061 3.265531 1.414010 2.061637 21 22 23 21 H 0.000000 22 O 2.053585 0.000000 23 O 2.107940 2.281810 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 1.890252 -1.244712 -0.237433 2 6 0 0.936340 -1.189185 0.771092 3 6 0 1.486948 1.084029 -0.615631 4 6 0 2.113340 -0.089923 -1.016291 5 1 0 2.242247 -2.212224 -0.591229 6 1 0 2.583569 -0.176950 -1.993596 7 6 0 0.672246 0.090231 1.531315 8 1 0 -0.404396 0.279644 1.550252 9 1 0 1.003824 -0.011514 2.572731 10 6 0 1.378557 1.297299 0.880297 11 1 0 0.886589 2.234910 1.125654 12 1 0 2.402692 1.372911 1.274148 13 1 0 1.551845 1.964564 -1.251927 14 1 0 0.617039 -2.108417 1.259205 15 6 0 -0.721691 0.494541 -0.984359 16 1 0 -0.554690 0.939210 -1.952925 17 6 0 -0.833387 -0.858105 -0.685217 18 1 0 -0.507423 -1.686533 -1.290724 19 6 0 -2.630371 0.162945 0.201349 20 1 0 -3.484998 0.153217 -0.498302 21 1 0 -2.984520 0.294539 1.233284 22 8 0 -1.933255 -1.092077 0.142711 23 8 0 -1.704894 1.151318 -0.206124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9865907 0.9766922 0.9081877 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.6144854602 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= 0.999981 -0.002352 0.005564 0.001498 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.477737677 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132538 0.000362696 -0.000327741 2 6 -0.005740029 0.000828513 -0.000688615 3 6 -0.007286386 -0.001618296 0.000111864 4 6 0.001791145 0.000444284 -0.000035456 5 1 -0.000039115 -0.000214785 -0.000234180 6 1 0.000001628 -0.000097446 0.000100468 7 6 0.002451249 -0.003961574 0.002439758 8 1 -0.000783681 0.004486844 0.005308943 9 1 -0.000008816 0.000962956 -0.000629376 10 6 -0.001267126 0.004505900 -0.002821965 11 1 0.005622739 -0.001272860 0.002112578 12 1 -0.000214993 -0.000310981 0.000128627 13 1 0.000112124 -0.000193327 0.000569883 14 1 0.000363368 -0.000032833 -0.000851883 15 6 0.010475273 0.005664163 -0.003093543 16 1 -0.000369559 0.000454553 -0.000339641 17 6 0.004246908 0.002296125 -0.000090790 18 1 0.001398554 0.001349992 -0.000117980 19 6 -0.003961181 0.004457366 -0.005329477 20 1 0.000269445 0.002333439 -0.000709834 21 1 -0.003144766 -0.007444602 -0.000306158 22 8 -0.004629910 -0.007727544 -0.001895972 23 8 0.000845669 -0.005272582 0.006700491 ------------------------------------------------------------------- Cartesian Forces: Max 0.010475273 RMS 0.003214524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008580184 RMS 0.001322572 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 --- -0.00392 0.00132 0.00415 0.00761 0.01025 Eigenvalues --- 0.01399 0.01400 0.01494 0.01541 0.01632 Eigenvalues --- 0.01872 0.01989 0.02158 0.02322 0.02441 Eigenvalues --- 0.02848 0.03268 0.03368 0.03776 0.04163 Eigenvalues --- 0.04358 0.04568 0.04865 0.05142 0.05268 Eigenvalues --- 0.05703 0.05811 0.06228 0.07093 0.07144 Eigenvalues --- 0.08818 0.09171 0.10584 0.11787 0.11860 Eigenvalues --- 0.12241 0.14579 0.16101 0.17390 0.19311 Eigenvalues --- 0.22614 0.23631 0.26082 0.27182 0.28171 Eigenvalues --- 0.29631 0.30677 0.32060 0.32494 0.32867 Eigenvalues --- 0.34253 0.35238 0.35298 0.35420 0.35467 Eigenvalues --- 0.35890 0.38190 0.38341 0.41015 0.41078 Eigenvalues --- 0.433341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D55 D53 D66 D54 D65 1 0.37312 0.36249 -0.35709 0.35367 -0.31652 R15 R18 D93 D94 A25 1 -0.26046 -0.22134 0.15400 0.14661 -0.14592 RFO step: Lambda0=5.174766997D-04 Lambda=-3.56011627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02260184 RMS(Int)= 0.01341610 Iteration 2 RMS(Cart)= 0.00353994 RMS(Int)= 0.00184343 Iteration 3 RMS(Cart)= 0.00014162 RMS(Int)= 0.00183418 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00183418 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00183418 Iteration 1 RMS(Cart)= 0.00020624 RMS(Int)= 0.00011875 Iteration 2 RMS(Cart)= 0.00007098 RMS(Int)= 0.00013158 Iteration 3 RMS(Cart)= 0.00002520 RMS(Int)= 0.00014141 Iteration 4 RMS(Cart)= 0.00000897 RMS(Int)= 0.00014543 Iteration 5 RMS(Cart)= 0.00000319 RMS(Int)= 0.00014691 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00014745 Iteration 7 RMS(Cart)= 0.00000041 RMS(Int)= 0.00014764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 -0.00026 0.00000 -0.00076 -0.00109 2.62430 R2 2.66574 -0.00040 0.00000 0.00089 -0.00063 2.66511 R3 2.05724 0.00005 0.00000 0.00000 0.00000 2.05724 R4 2.85630 0.00401 0.00000 0.00869 0.00944 2.86573 R5 2.05728 0.00002 0.00000 0.00019 0.00019 2.05748 R6 4.37600 0.00352 0.00000 0.00000 0.00000 4.37600 R7 2.62601 -0.00060 0.00000 -0.00124 -0.00216 2.62386 R8 2.86282 0.00153 0.00000 0.00478 0.00535 2.86817 R9 2.05661 0.00011 0.00000 0.00014 0.00014 2.05676 R10 4.37566 0.00563 0.00000 0.00000 0.00000 4.37566 R11 2.05608 -0.00004 0.00000 -0.00003 -0.00003 2.05605 R12 2.06611 -0.00137 0.00000 0.00061 0.00426 2.07037 R13 2.07426 -0.00005 0.00000 0.00048 0.00048 2.07474 R14 2.91515 -0.00080 0.00000 0.00042 0.00303 2.91819 R15 4.91246 -0.00074 0.00000 0.02451 0.02768 4.94014 R16 2.05394 0.00545 0.00000 0.01610 0.01470 2.06864 R17 2.07843 0.00026 0.00000 0.00013 0.00013 2.07856 R18 8.18540 -0.00283 0.00000 -0.17529 -0.17772 8.00768 R19 2.03857 -0.00013 0.00000 -0.00005 -0.00005 2.03852 R20 2.62639 -0.00063 0.00000 -0.00218 -0.00138 2.62501 R21 2.67494 0.00074 0.00000 0.00535 0.00254 2.67749 R22 2.03458 0.00008 0.00000 0.00030 0.00030 2.03488 R23 2.63880 -0.00858 0.00000 -0.02488 -0.02394 2.61486 R24 2.08727 0.00023 0.00000 0.00105 0.00105 2.08831 R25 2.07666 -0.00037 0.00000 -0.00508 -0.00722 2.06944 R26 2.71522 -0.00266 0.00000 -0.02032 -0.01878 2.69644 R27 2.67209 0.00025 0.00000 0.00921 0.00718 2.67928 A1 2.06766 -0.00046 0.00000 0.00049 0.00121 2.06887 A2 2.08684 0.00053 0.00000 0.00089 0.00051 2.08734 A3 2.09090 -0.00009 0.00000 -0.00183 -0.00188 2.08902 A4 2.11637 0.00059 0.00000 -0.00098 0.00037 2.11674 A5 2.08645 -0.00025 0.00000 -0.00175 -0.00220 2.08425 A6 1.64479 0.00011 0.00000 -0.00305 -0.00396 1.64083 A7 2.02413 -0.00016 0.00000 0.00172 0.00057 2.02471 A8 1.63259 -0.00004 0.00000 0.01119 0.01151 1.64410 A9 1.75030 -0.00053 0.00000 -0.00521 -0.00383 1.74647 A10 2.02182 0.00029 0.00000 0.00267 0.00361 2.02543 A11 2.08066 0.00004 0.00000 0.00405 0.00343 2.08410 A12 1.74059 -0.00004 0.00000 -0.00335 -0.00414 1.73644 A13 2.05747 -0.00018 0.00000 -0.00603 -0.00603 2.05144 A14 1.69596 -0.00016 0.00000 0.00679 0.00650 1.70247 A15 1.74138 -0.00008 0.00000 -0.00465 -0.00416 1.73721 A16 2.05002 0.00070 0.00000 0.00192 0.00161 2.05163 A17 2.09302 -0.00016 0.00000 -0.00012 0.00010 2.09312 A18 2.11925 -0.00048 0.00000 -0.00184 -0.00170 2.11755 A19 1.90436 0.00107 0.00000 0.05172 0.04662 1.95098 A20 1.92405 -0.00006 0.00000 -0.01838 -0.01638 1.90767 A21 1.94989 -0.00114 0.00000 -0.00026 -0.00244 1.94745 A22 1.87244 -0.00013 0.00000 -0.00965 -0.01311 1.85933 A23 1.89929 -0.00070 0.00000 -0.03509 -0.02483 1.87446 A24 1.91199 0.00099 0.00000 0.01119 0.00979 1.92178 A25 2.92319 -0.00248 0.00000 -0.08152 -0.08183 2.84135 A26 1.91700 0.00055 0.00000 0.00959 0.00992 1.92692 A27 1.95707 -0.00033 0.00000 0.00294 0.00176 1.95882 A28 1.87198 -0.00034 0.00000 -0.00727 -0.00718 1.86481 A29 1.95249 -0.00014 0.00000 -0.01377 -0.01202 1.94046 A30 1.90605 -0.00019 0.00000 0.00640 0.00558 1.91163 A31 1.85598 0.00043 0.00000 0.00222 0.00197 1.85795 A32 1.59449 -0.00114 0.00000 0.03558 0.03531 1.62981 A33 1.46095 0.00094 0.00000 0.00888 0.00849 1.46944 A34 1.86519 -0.00125 0.00000 -0.00622 -0.00605 1.85914 A35 2.04526 -0.00160 0.00000 -0.02376 -0.02415 2.02111 A36 2.22291 -0.00086 0.00000 -0.00388 -0.00368 2.21922 A37 1.99314 -0.00080 0.00000 0.00426 0.00385 1.99699 A38 1.85190 0.00255 0.00000 0.01150 0.01194 1.86384 A39 1.78553 0.00063 0.00000 0.01558 0.01486 1.80039 A40 1.58309 -0.00011 0.00000 -0.00421 -0.00419 1.57890 A41 1.77738 -0.00009 0.00000 -0.00937 -0.00763 1.76975 A42 2.21866 0.00095 0.00000 0.00824 0.00761 2.22627 A43 1.93263 -0.00093 0.00000 -0.00556 -0.00585 1.92678 A44 2.02973 -0.00021 0.00000 -0.00404 -0.00358 2.02614 A45 1.92466 -0.00043 0.00000 -0.00013 -0.00008 1.92458 A46 1.91969 -0.00126 0.00000 -0.01318 -0.01221 1.90747 A47 1.90714 0.00137 0.00000 0.01774 0.01684 1.92398 A48 1.87473 0.00178 0.00000 0.01615 0.01695 1.89168 A49 1.97994 -0.00325 0.00000 -0.03010 -0.03158 1.94836 A50 1.85587 0.00186 0.00000 0.00949 0.01036 1.86623 A51 0.49192 0.00027 0.00000 0.01076 0.01685 0.50878 A52 1.36326 0.00167 0.00000 0.03940 0.04098 1.40425 A53 1.31015 0.00146 0.00000 0.02681 0.02739 1.33754 A54 1.83381 0.00150 0.00000 0.00472 0.00290 1.83671 A55 1.86369 -0.00548 0.00000 -0.02652 -0.02621 1.83748 D1 -0.56432 0.00008 0.00000 -0.01086 -0.00979 -0.57411 D2 2.94540 -0.00042 0.00000 -0.00803 -0.00595 2.93946 D3 1.12419 0.00019 0.00000 0.00029 0.00139 1.12557 D4 2.86958 0.00017 0.00000 -0.00886 -0.00888 2.86070 D5 0.09612 -0.00033 0.00000 -0.00603 -0.00504 0.09108 D6 -1.72510 0.00028 0.00000 0.00230 0.00229 -1.72281 D7 0.14064 0.00003 0.00000 -0.00702 -0.00742 0.13322 D8 -2.78590 -0.00020 0.00000 -0.00658 -0.00726 -2.79316 D9 2.98922 0.00004 0.00000 -0.00856 -0.00791 2.98131 D10 0.06269 -0.00019 0.00000 -0.00812 -0.00776 0.05493 D11 2.27955 -0.00084 0.00000 0.02289 0.03021 2.30975 D12 -1.95160 -0.00039 0.00000 0.03132 0.03219 -1.91941 D13 0.17871 0.00005 0.00000 0.03253 0.03161 0.21032 D14 -1.21775 -0.00038 0.00000 0.01949 0.02594 -1.19182 D15 0.83428 0.00007 0.00000 0.02792 0.02792 0.86220 D16 2.96459 0.00052 0.00000 0.02913 0.02734 2.99194 D17 0.58422 -0.00102 0.00000 0.01969 0.02768 0.61190 D18 2.63626 -0.00057 0.00000 0.02812 0.02966 2.66592 D19 -1.51661 -0.00013 0.00000 0.02933 0.02908 -1.48753 D20 -1.37634 -0.00068 0.00000 0.01773 0.01828 -1.35806 D21 0.86371 0.00040 0.00000 0.02802 0.02785 0.89156 D22 2.90713 0.00014 0.00000 0.02171 0.02230 2.92943 D23 0.74825 -0.00008 0.00000 0.01778 0.01962 0.76787 D24 2.98830 0.00100 0.00000 0.02808 0.02919 3.01749 D25 -1.25146 0.00074 0.00000 0.02176 0.02364 -1.22782 D26 2.79389 -0.00034 0.00000 0.02134 0.02229 2.81618 D27 -1.24925 0.00074 0.00000 0.03163 0.03186 -1.21738 D28 0.79418 0.00048 0.00000 0.02532 0.02631 0.82048 D29 0.63646 -0.00047 0.00000 -0.00007 -0.00085 0.63560 D30 -2.72362 -0.00019 0.00000 -0.00028 -0.00077 -2.72439 D31 -3.02838 -0.00024 0.00000 -0.00055 -0.00069 -3.02907 D32 -0.10527 0.00004 0.00000 -0.00076 -0.00060 -0.10588 D33 -1.16002 -0.00035 0.00000 -0.00684 -0.00713 -1.16714 D34 1.76309 -0.00007 0.00000 -0.00704 -0.00705 1.75605 D35 -0.96672 0.00033 0.00000 0.02166 0.02268 -0.94403 D36 3.13406 0.00035 0.00000 0.03024 0.02962 -3.11951 D37 1.10280 0.00022 0.00000 0.03037 0.03064 1.13344 D38 2.69090 0.00004 0.00000 0.01903 0.01964 2.71054 D39 0.50849 0.00006 0.00000 0.02762 0.02657 0.53506 D40 -1.52277 -0.00008 0.00000 0.02774 0.02759 -1.49518 D41 0.85693 0.00028 0.00000 0.02213 0.02237 0.87931 D42 -1.32547 0.00030 0.00000 0.03072 0.02931 -1.29617 D43 2.92645 0.00016 0.00000 0.03085 0.03032 2.95678 D44 -1.60970 0.00036 0.00000 0.02685 0.02741 -1.58229 D45 0.61030 -0.00038 0.00000 0.02484 0.02549 0.63579 D46 2.68358 0.00096 0.00000 0.02004 0.02146 2.70504 D47 2.61645 0.00011 0.00000 0.02308 0.02293 2.63939 D48 -1.44673 -0.00063 0.00000 0.02108 0.02102 -1.42572 D49 0.62655 0.00071 0.00000 0.01628 0.01698 0.64353 D50 0.52207 0.00036 0.00000 0.02866 0.02850 0.55056 D51 2.74207 -0.00038 0.00000 0.02666 0.02658 2.76864 D52 -1.46784 0.00096 0.00000 0.02186 0.02254 -1.44530 D53 -0.14130 0.00061 0.00000 -0.21230 -0.21164 -0.35293 D54 -2.22563 0.00016 0.00000 -0.21341 -0.21010 -2.43572 D55 1.99034 -0.00057 0.00000 -0.20242 -0.20167 1.78867 D56 0.53022 -0.00042 0.00000 -0.03540 -0.03606 0.49416 D57 2.71526 -0.00055 0.00000 -0.03441 -0.03516 2.68010 D58 -1.51816 -0.00023 0.00000 -0.03590 -0.03646 -1.55463 D59 -1.57357 -0.00057 0.00000 -0.07648 -0.07605 -1.64962 D60 0.61147 -0.00070 0.00000 -0.07549 -0.07515 0.53631 D61 2.66123 -0.00037 0.00000 -0.07698 -0.07645 2.58477 D62 2.66745 -0.00058 0.00000 -0.05112 -0.05171 2.61574 D63 -1.43070 -0.00071 0.00000 -0.05012 -0.05081 -1.48151 D64 0.61906 -0.00038 0.00000 -0.05162 -0.05211 0.56695 D65 -2.16868 0.00106 0.00000 0.26715 0.26480 -1.90388 D66 -0.76327 0.00109 0.00000 0.25187 0.24943 -0.51384 D67 1.58860 -0.00034 0.00000 -0.01627 -0.01682 1.57178 D68 -0.57412 -0.00070 0.00000 -0.02067 -0.02208 -0.59620 D69 -2.65370 -0.00066 0.00000 -0.02211 -0.02334 -2.67704 D70 0.53677 0.00118 0.00000 0.06347 0.06446 0.60124 D71 -1.08028 0.00045 0.00000 0.03312 0.03450 -1.04578 D72 0.41788 -0.00009 0.00000 -0.02173 -0.02218 0.39571 D73 -1.33476 -0.00080 0.00000 -0.03183 -0.03169 -1.36646 D74 2.30075 -0.00022 0.00000 -0.02695 -0.02594 2.27481 D75 2.07617 -0.00017 0.00000 -0.01646 -0.01720 2.05897 D76 0.32352 -0.00088 0.00000 -0.02655 -0.02672 0.29680 D77 -2.32415 -0.00030 0.00000 -0.02167 -0.02096 -2.34511 D78 -1.77711 0.00106 0.00000 0.00348 0.00317 -1.77395 D79 2.75342 0.00035 0.00000 -0.00661 -0.00635 2.74707 D80 0.10575 0.00093 0.00000 -0.00173 -0.00059 0.10516 D81 -2.39385 0.00009 0.00000 0.01009 0.00854 -2.38531 D82 2.22271 0.00018 0.00000 0.00867 0.00816 2.23087 D83 -0.31347 -0.00060 0.00000 -0.00396 -0.00519 -0.31866 D84 2.02739 0.00051 0.00000 0.02369 0.02274 2.05013 D85 0.13917 0.00016 0.00000 0.01248 0.01162 0.15079 D86 -2.56716 0.00028 0.00000 0.01287 0.01304 -2.55412 D87 -3.08699 -0.00118 0.00000 -0.02784 -0.03183 -3.11881 D88 -2.58386 -0.00111 0.00000 -0.02214 -0.01998 -2.60384 D89 1.10433 -0.00049 0.00000 -0.02160 -0.02728 1.07705 D90 1.60745 -0.00042 0.00000 -0.01590 -0.01543 1.59203 D91 -0.94138 -0.00206 0.00000 -0.02646 -0.03248 -0.97386 D92 -0.43825 -0.00199 0.00000 -0.02075 -0.02063 -0.45888 D93 1.73291 0.00046 0.00000 0.00014 -0.00012 1.73279 D94 -2.45524 0.00029 0.00000 0.00215 0.00286 -2.45238 D95 -0.33009 -0.00157 0.00000 -0.01939 -0.01951 -0.34961 D96 -1.67032 0.00021 0.00000 0.01267 0.01230 -1.65802 D97 2.45763 0.00203 0.00000 0.02076 0.02223 2.47986 D98 0.40095 0.00048 0.00000 0.01171 0.01273 0.41368 Item Value Threshold Converged? Maximum Force 0.008449 0.000450 NO RMS Force 0.001220 0.000300 NO Maximum Displacement 0.154650 0.001800 NO RMS Displacement 0.023893 0.001200 NO Predicted change in Energy=-1.987632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139244 1.181910 0.030763 2 6 0 0.763780 1.732777 0.930564 3 6 0 0.596922 -0.977284 0.754799 4 6 0 -0.167861 -0.219789 -0.122239 5 1 0 -0.601224 1.816264 -0.723771 6 1 0 -0.604881 -0.659407 -1.016400 7 6 0 1.154000 1.002688 2.201158 8 1 0 2.239770 0.992717 2.347218 9 1 0 0.727183 1.526640 3.066434 10 6 0 0.677205 -0.465969 2.181591 11 1 0 1.312073 -1.096347 2.812370 12 1 0 -0.338014 -0.528554 2.600220 13 1 0 0.681523 -2.051225 0.599596 14 1 0 0.934705 2.808037 0.926125 15 6 0 2.712867 -0.324109 0.078279 16 1 0 2.638567 -1.165418 -0.592807 17 6 0 2.624075 1.022376 -0.251390 18 1 0 2.225170 1.452063 -1.154590 19 6 0 4.490258 0.754822 0.946202 20 1 0 5.362338 0.598520 0.285699 21 1 0 4.817206 1.114396 1.927554 22 8 0 3.632363 1.738372 0.369418 23 8 0 3.735088 -0.440425 1.052468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388722 0.000000 3 C 2.393384 2.720876 0.000000 4 C 1.410315 2.406006 1.388484 0.000000 5 H 1.088647 2.146399 3.380183 2.166831 0.000000 6 H 2.168828 3.374381 2.163914 1.088014 2.492909 7 C 2.532828 1.516480 2.514475 2.939378 3.506840 8 H 3.325878 2.175579 3.019213 3.655827 4.263854 9 H 3.175662 2.146107 3.410316 3.744162 4.026686 10 C 2.829868 2.531215 1.517769 2.466247 3.909488 11 H 3.877384 3.441767 2.181562 3.401542 4.964705 12 H 3.093106 3.019160 2.116847 2.745190 4.076318 13 H 3.383842 3.799339 1.088390 2.143981 4.284181 14 H 2.144605 1.088769 3.804222 3.388576 2.462692 15 C 3.225661 2.959073 2.315501 2.889583 4.025877 16 H 3.689855 3.772933 2.453519 2.998615 4.404978 17 C 2.782264 2.315682 3.020001 3.058523 3.354990 18 H 2.658666 2.561704 3.492662 3.096359 2.882144 19 C 4.738431 3.852698 4.265547 4.877449 5.462477 20 H 5.538298 4.780076 5.041072 5.605279 6.169766 21 H 5.307427 4.219793 4.853997 5.552711 6.073017 22 O 3.827448 2.922958 4.091114 4.303235 4.373144 23 O 4.322765 3.683251 3.197641 4.081866 5.201083 6 7 8 9 10 6 H 0.000000 7 C 4.026029 0.000000 8 H 4.704835 1.095595 0.000000 9 H 4.818997 1.097907 1.757915 0.000000 10 C 3.450841 1.544238 2.144016 2.180810 0.000000 11 H 4.304080 2.191921 2.332633 2.699390 1.094676 12 H 3.628812 2.174871 3.003872 2.361318 1.099926 13 H 2.490669 3.480607 3.840299 4.346089 2.239590 14 H 4.262265 2.221054 2.649167 2.503191 3.515909 15 C 3.509730 2.949080 2.665696 4.036990 2.930523 16 H 3.309900 3.835475 3.668833 4.928551 3.468927 17 C 3.720187 2.859458 2.627039 3.854924 3.453241 18 H 3.533638 3.551111 3.531836 4.479573 4.147909 19 C 5.640239 3.573089 2.661604 4.387690 4.189975 20 H 6.235828 4.641384 3.762404 5.484392 5.165077 21 H 6.419679 3.675108 2.614212 4.265593 4.438660 22 O 5.062023 3.168404 2.531208 3.969736 4.108047 23 O 4.812847 3.172393 2.442590 4.119817 3.259788 11 12 13 14 15 11 H 0.000000 12 H 1.757892 0.000000 13 H 2.491135 2.713020 0.000000 14 H 4.352532 3.944015 4.876797 0.000000 15 C 3.167622 3.963567 2.716811 3.700141 0.000000 16 H 3.655077 4.411469 2.456929 4.582428 1.078739 17 C 3.949299 4.394433 3.734261 2.725637 1.389096 18 H 4.802594 4.958967 4.211062 2.798810 2.216439 19 C 4.124351 5.262608 4.743469 4.105855 2.253109 20 H 5.065697 6.254704 5.387923 4.989593 2.813177 21 H 4.237481 5.452345 5.374803 4.352596 3.149184 22 O 4.403112 5.087173 4.808481 2.954905 2.276854 23 O 3.065696 4.358149 3.481958 4.290758 1.416866 16 17 18 19 20 16 H 0.000000 17 C 2.214321 0.000000 18 H 2.708820 1.076812 0.000000 19 C 3.079713 2.233484 3.167032 0.000000 20 H 3.361872 2.822447 3.555951 1.105088 0.000000 21 H 4.036861 3.092910 4.041322 1.095099 1.805266 22 O 3.216443 1.383726 2.093983 1.426897 2.073423 23 O 2.105921 2.252594 3.276044 1.417811 2.077326 21 22 23 21 H 0.000000 22 O 2.054505 0.000000 23 O 2.086678 2.285665 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 1.893779 -1.227203 -0.275972 2 6 0 0.952038 -1.205366 0.744418 3 6 0 1.461539 1.104351 -0.600491 4 6 0 2.098439 -0.052569 -1.029190 5 1 0 2.249671 -2.182149 -0.658818 6 1 0 2.564056 -0.111409 -2.010777 7 6 0 0.693568 0.052816 1.550572 8 1 0 -0.377532 0.264359 1.641802 9 1 0 1.072645 -0.086082 2.571556 10 6 0 1.354742 1.288620 0.902260 11 1 0 0.823603 2.207553 1.170157 12 1 0 2.380524 1.399266 1.283529 13 1 0 1.511716 2.001167 -1.215144 14 1 0 0.644066 -2.141110 1.208050 15 6 0 -0.738406 0.495520 -0.989219 16 1 0 -0.574614 0.938130 -1.959243 17 6 0 -0.832630 -0.857601 -0.689598 18 1 0 -0.516942 -1.688105 -1.297980 19 6 0 -2.615753 0.145446 0.206406 20 1 0 -3.478008 0.104548 -0.483566 21 1 0 -2.959592 0.299799 1.234604 22 8 0 -1.907525 -1.091982 0.149666 23 8 0 -1.710412 1.158226 -0.199577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9713654 0.9810498 0.9140159 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7690531959 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= 0.999957 -0.008183 -0.002687 -0.003545 Ang= -1.07 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.479786475 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222841 -0.000182025 0.000072396 2 6 -0.002047064 0.000043440 0.000730273 3 6 -0.005619385 -0.001327857 0.001633856 4 6 0.000624535 0.000116559 -0.000109271 5 1 -0.000054141 -0.000035800 -0.000023087 6 1 -0.000004180 -0.000027204 0.000040558 7 6 0.001681949 -0.005018829 0.001163625 8 1 -0.000774349 0.007600843 -0.000191210 9 1 -0.000471882 -0.000355838 -0.000113706 10 6 -0.000250337 0.001048173 -0.000207013 11 1 0.001929543 0.000877272 -0.001239299 12 1 0.000097634 -0.000338185 0.000393411 13 1 -0.000107268 -0.000060914 0.000399722 14 1 0.000210639 -0.000054158 -0.000434650 15 6 0.006171745 0.001147868 -0.002144447 16 1 -0.000531559 0.000194254 -0.000155149 17 6 0.000687693 -0.000730866 -0.001126464 18 1 0.000697168 0.000274049 -0.000190516 19 6 0.000699648 0.000764216 -0.000219836 20 1 -0.000089957 -0.000026050 -0.000225208 21 1 -0.001577873 -0.004037747 0.000423522 22 8 -0.000465245 -0.000242668 0.001339378 23 8 -0.000584474 0.000371468 0.000183117 ------------------------------------------------------------------- Cartesian Forces: Max 0.007600843 RMS 0.001733192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004599276 RMS 0.000491100 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 28 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 --- -0.00533 -0.00012 0.00384 0.00888 0.01208 Eigenvalues --- 0.01398 0.01416 0.01475 0.01535 0.01645 Eigenvalues --- 0.01868 0.02035 0.02166 0.02325 0.02456 Eigenvalues --- 0.02967 0.03276 0.03368 0.03796 0.04172 Eigenvalues --- 0.04373 0.04578 0.04892 0.05143 0.05273 Eigenvalues --- 0.05718 0.05821 0.06243 0.07124 0.07190 Eigenvalues --- 0.08836 0.09192 0.10688 0.11794 0.11890 Eigenvalues --- 0.12266 0.14661 0.16113 0.17504 0.19396 Eigenvalues --- 0.22721 0.23690 0.26119 0.27256 0.28378 Eigenvalues --- 0.29633 0.30692 0.32068 0.32496 0.32869 Eigenvalues --- 0.34258 0.35263 0.35299 0.35438 0.35468 Eigenvalues --- 0.35983 0.38190 0.38345 0.41044 0.41102 Eigenvalues --- 0.433721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D55 D66 D53 D54 D65 1 0.42051 -0.41916 0.41645 0.40896 -0.37251 R18 A25 D70 A19 D89 1 0.14830 -0.14239 0.08540 0.07728 0.06956 RFO step: Lambda0=9.429171291D-04 Lambda=-1.49418077D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.02017333 RMS(Int)= 0.00188074 Iteration 2 RMS(Cart)= 0.00111231 RMS(Int)= 0.00028175 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00028171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028171 Iteration 1 RMS(Cart)= 0.00003560 RMS(Int)= 0.00001851 Iteration 2 RMS(Cart)= 0.00001095 RMS(Int)= 0.00002046 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00002193 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00002253 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62430 0.00024 0.00000 -0.00053 -0.00058 2.62373 R2 2.66511 -0.00006 0.00000 -0.00038 -0.00059 2.66452 R3 2.05724 0.00002 0.00000 0.00000 0.00000 2.05725 R4 2.86573 0.00035 0.00000 0.00011 0.00014 2.86588 R5 2.05748 -0.00002 0.00000 0.00012 0.00012 2.05759 R6 4.37600 0.00201 0.00000 0.00000 0.00000 4.37600 R7 2.62386 -0.00030 0.00000 -0.00108 -0.00120 2.62265 R8 2.86817 -0.00012 0.00000 0.00140 0.00151 2.86968 R9 2.05676 0.00000 0.00000 0.00025 0.00025 2.05701 R10 4.37566 0.00460 0.00000 0.00000 0.00000 4.37566 R11 2.05605 -0.00002 0.00000 -0.00005 -0.00005 2.05600 R12 2.07037 -0.00072 0.00000 0.00109 0.00141 2.07179 R13 2.07474 -0.00008 0.00000 -0.00062 -0.00062 2.07412 R14 2.91819 -0.00033 0.00000 0.00233 0.00251 2.92070 R15 4.94014 -0.00002 0.00000 -0.20899 -0.20871 4.73143 R16 2.06864 -0.00020 0.00000 0.00039 0.00008 2.06871 R17 2.07856 0.00008 0.00000 0.00005 0.00005 2.07861 R18 8.00768 -0.00147 0.00000 -0.20189 -0.20214 7.80554 R19 2.03852 -0.00002 0.00000 -0.00027 -0.00027 2.03826 R20 2.62501 -0.00058 0.00000 -0.00188 -0.00171 2.62330 R21 2.67749 -0.00057 0.00000 -0.00191 -0.00225 2.67524 R22 2.03488 0.00001 0.00000 0.00016 0.00016 2.03504 R23 2.61486 0.00035 0.00000 -0.00427 -0.00405 2.61082 R24 2.08831 0.00007 0.00000 0.00020 0.00020 2.08852 R25 2.06944 -0.00040 0.00000 0.00063 0.00034 2.06978 R26 2.69644 0.00006 0.00000 0.00022 0.00049 2.69694 R27 2.67928 -0.00034 0.00000 0.00332 0.00299 2.68226 A1 2.06887 0.00000 0.00000 -0.00096 -0.00086 2.06801 A2 2.08734 0.00005 0.00000 0.00035 0.00031 2.08765 A3 2.08902 -0.00002 0.00000 0.00013 0.00012 2.08914 A4 2.11674 0.00010 0.00000 0.00242 0.00259 2.11933 A5 2.08425 -0.00002 0.00000 -0.00186 -0.00190 2.08236 A6 1.64083 0.00059 0.00000 0.00200 0.00185 1.64268 A7 2.02471 -0.00006 0.00000 -0.00032 -0.00049 2.02422 A8 1.64410 -0.00022 0.00000 -0.00213 -0.00202 1.64208 A9 1.74647 -0.00046 0.00000 -0.00052 -0.00032 1.74615 A10 2.02543 0.00020 0.00000 0.00306 0.00314 2.02857 A11 2.08410 0.00004 0.00000 0.00041 0.00033 2.08442 A12 1.73644 0.00011 0.00000 0.00394 0.00384 1.74028 A13 2.05144 -0.00010 0.00000 -0.00322 -0.00316 2.04828 A14 1.70247 -0.00055 0.00000 -0.00562 -0.00562 1.69685 A15 1.73721 0.00016 0.00000 0.00103 0.00103 1.73824 A16 2.05163 -0.00003 0.00000 -0.00035 -0.00039 2.05125 A17 2.09312 0.00006 0.00000 0.00087 0.00090 2.09402 A18 2.11755 -0.00001 0.00000 -0.00018 -0.00017 2.11738 A19 1.95098 -0.00028 0.00000 -0.00116 -0.00193 1.94905 A20 1.90767 0.00018 0.00000 0.00221 0.00247 1.91014 A21 1.94745 -0.00030 0.00000 -0.00115 -0.00136 1.94608 A22 1.85933 0.00021 0.00000 0.00600 0.00554 1.86487 A23 1.87446 0.00032 0.00000 -0.00879 -0.00743 1.86704 A24 1.92178 -0.00012 0.00000 0.00314 0.00292 1.92471 A25 2.84135 0.00108 0.00000 0.03171 0.03128 2.87264 A26 1.92692 0.00038 0.00000 -0.00045 -0.00036 1.92656 A27 1.95882 -0.00014 0.00000 -0.00238 -0.00238 1.95645 A28 1.86481 -0.00018 0.00000 0.00420 0.00418 1.86899 A29 1.94046 -0.00024 0.00000 -0.00671 -0.00675 1.93371 A30 1.91163 0.00008 0.00000 0.00660 0.00648 1.91811 A31 1.85795 0.00009 0.00000 -0.00049 -0.00046 1.85749 A32 1.62981 0.00057 0.00000 0.01070 0.01020 1.64000 A33 1.46944 0.00042 0.00000 0.00270 0.00264 1.47208 A34 1.85914 -0.00039 0.00000 -0.00226 -0.00227 1.85687 A35 2.02111 -0.00050 0.00000 -0.01121 -0.01110 2.01000 A36 2.21922 -0.00009 0.00000 -0.00085 -0.00077 2.21845 A37 1.99699 0.00005 0.00000 0.00074 0.00061 1.99760 A38 1.86384 0.00031 0.00000 0.00612 0.00612 1.86996 A39 1.80039 0.00009 0.00000 0.00006 0.00000 1.80040 A40 1.57890 0.00009 0.00000 0.00784 0.00775 1.58666 A41 1.76975 -0.00020 0.00000 -0.01012 -0.00980 1.75995 A42 2.22627 0.00007 0.00000 0.00295 0.00289 2.22917 A43 1.92678 -0.00021 0.00000 -0.00118 -0.00136 1.92542 A44 2.02614 0.00014 0.00000 -0.00138 -0.00122 2.02492 A45 1.92458 0.00014 0.00000 0.00112 0.00106 1.92564 A46 1.90747 0.00009 0.00000 0.00062 0.00076 1.90823 A47 1.92398 0.00000 0.00000 0.00681 0.00674 1.93073 A48 1.89168 0.00014 0.00000 0.00082 0.00111 1.89280 A49 1.94836 -0.00027 0.00000 -0.01325 -0.01343 1.93493 A50 1.86623 -0.00010 0.00000 0.00407 0.00392 1.87014 A51 0.50878 0.00017 0.00000 0.01003 0.01108 0.51986 A52 1.40425 0.00014 0.00000 0.03535 0.03542 1.43967 A53 1.33754 0.00053 0.00000 0.03878 0.03869 1.37623 A54 1.83671 -0.00014 0.00000 0.00709 0.00658 1.84328 A55 1.83748 0.00002 0.00000 0.00199 0.00178 1.83926 D1 -0.57411 0.00011 0.00000 -0.00178 -0.00166 -0.57577 D2 2.93946 0.00005 0.00000 -0.00249 -0.00218 2.93728 D3 1.12557 0.00023 0.00000 -0.00269 -0.00251 1.12307 D4 2.86070 0.00003 0.00000 -0.00001 -0.00006 2.86064 D5 0.09108 -0.00004 0.00000 -0.00072 -0.00058 0.09050 D6 -1.72281 0.00015 0.00000 -0.00092 -0.00090 -1.72371 D7 0.13322 0.00005 0.00000 0.00141 0.00132 0.13453 D8 -2.79316 -0.00005 0.00000 -0.00032 -0.00043 -2.79360 D9 2.98131 0.00014 0.00000 -0.00032 -0.00026 2.98105 D10 0.05493 0.00005 0.00000 -0.00206 -0.00201 0.05292 D11 2.30975 -0.00001 0.00000 -0.01005 -0.00902 2.30074 D12 -1.91941 0.00020 0.00000 -0.00193 -0.00176 -1.92118 D13 0.21032 -0.00002 0.00000 0.00279 0.00272 0.21304 D14 -1.19182 0.00006 0.00000 -0.00971 -0.00883 -1.20064 D15 0.86220 0.00027 0.00000 -0.00159 -0.00158 0.86062 D16 2.99194 0.00005 0.00000 0.00313 0.00291 2.99485 D17 0.61190 -0.00058 0.00000 -0.01146 -0.01033 0.60157 D18 2.66592 -0.00037 0.00000 -0.00334 -0.00308 2.66284 D19 -1.48753 -0.00059 0.00000 0.00138 0.00141 -1.48612 D20 -1.35806 0.00012 0.00000 -0.00427 -0.00420 -1.36226 D21 0.89156 0.00024 0.00000 0.00123 0.00124 0.89280 D22 2.92943 0.00038 0.00000 0.00050 0.00064 2.93007 D23 0.76787 0.00027 0.00000 -0.00183 -0.00160 0.76627 D24 3.01749 0.00039 0.00000 0.00367 0.00384 3.02133 D25 -1.22782 0.00054 0.00000 0.00294 0.00323 -1.22459 D26 2.81618 0.00008 0.00000 -0.00276 -0.00264 2.81354 D27 -1.21738 0.00020 0.00000 0.00275 0.00280 -1.21458 D28 0.82048 0.00035 0.00000 0.00202 0.00220 0.82268 D29 0.63560 -0.00035 0.00000 -0.00227 -0.00235 0.63325 D30 -2.72439 -0.00024 0.00000 -0.00037 -0.00044 -2.72483 D31 -3.02907 -0.00011 0.00000 -0.00272 -0.00269 -3.03176 D32 -0.10588 0.00000 0.00000 -0.00082 -0.00078 -0.10665 D33 -1.16714 0.00017 0.00000 0.00118 0.00112 -1.16603 D34 1.75605 0.00028 0.00000 0.00308 0.00303 1.75908 D35 -0.94403 0.00023 0.00000 0.00357 0.00369 -0.94034 D36 -3.11951 0.00035 0.00000 0.01441 0.01449 -3.10502 D37 1.13344 0.00042 0.00000 0.01375 0.01379 1.14723 D38 2.71054 -0.00005 0.00000 0.00293 0.00299 2.71354 D39 0.53506 0.00007 0.00000 0.01378 0.01379 0.54885 D40 -1.49518 0.00014 0.00000 0.01311 0.01309 -1.48208 D41 0.87931 0.00011 0.00000 0.00585 0.00587 0.88518 D42 -1.29617 0.00023 0.00000 0.01670 0.01666 -1.27951 D43 2.95678 0.00030 0.00000 0.01603 0.01597 2.97274 D44 -1.58229 0.00014 0.00000 -0.00529 -0.00519 -1.58747 D45 0.63579 0.00013 0.00000 -0.00560 -0.00544 0.63035 D46 2.70504 -0.00007 0.00000 -0.00622 -0.00596 2.69908 D47 2.63939 0.00005 0.00000 -0.00795 -0.00790 2.63149 D48 -1.42572 0.00004 0.00000 -0.00826 -0.00816 -1.43387 D49 0.64353 -0.00015 0.00000 -0.00888 -0.00867 0.63486 D50 0.55056 0.00027 0.00000 -0.00334 -0.00335 0.54721 D51 2.76864 0.00025 0.00000 -0.00365 -0.00361 2.76503 D52 -1.44530 0.00006 0.00000 -0.00427 -0.00412 -1.44942 D53 -0.35293 -0.00047 0.00000 0.08130 0.08148 -0.27145 D54 -2.43572 -0.00067 0.00000 0.07551 0.07609 -2.35963 D55 1.78867 -0.00081 0.00000 0.07320 0.07361 1.86228 D56 0.49416 -0.00020 0.00000 -0.00424 -0.00435 0.48982 D57 2.68010 -0.00027 0.00000 -0.01255 -0.01256 2.66754 D58 -1.55463 -0.00025 0.00000 -0.01309 -0.01318 -1.56781 D59 -1.64962 0.00012 0.00000 0.00383 0.00384 -1.64578 D60 0.53631 0.00005 0.00000 -0.00447 -0.00437 0.53195 D61 2.58477 0.00007 0.00000 -0.00501 -0.00499 2.57978 D62 2.61574 -0.00025 0.00000 -0.00004 -0.00011 2.61563 D63 -1.48151 -0.00032 0.00000 -0.00835 -0.00832 -1.48983 D64 0.56695 -0.00030 0.00000 -0.00889 -0.00895 0.55801 D65 -1.90388 0.00026 0.00000 -0.09193 -0.09188 -1.99576 D66 -0.51384 0.00111 0.00000 -0.07386 -0.07399 -0.58784 D67 1.57178 0.00060 0.00000 0.01906 0.01889 1.59067 D68 -0.59620 0.00038 0.00000 0.02651 0.02618 -0.57002 D69 -2.67704 0.00036 0.00000 0.02256 0.02238 -2.65466 D70 0.60124 -0.00086 0.00000 -0.03577 -0.03563 0.56561 D71 -1.04578 -0.00014 0.00000 -0.03535 -0.03549 -1.08126 D72 0.39571 -0.00035 0.00000 0.00479 0.00470 0.40041 D73 -1.36646 -0.00057 0.00000 -0.00674 -0.00669 -1.37315 D74 2.27481 -0.00061 0.00000 -0.00701 -0.00682 2.26800 D75 2.05897 -0.00015 0.00000 0.00623 0.00608 2.06504 D76 0.29680 -0.00037 0.00000 -0.00530 -0.00531 0.29149 D77 -2.34511 -0.00042 0.00000 -0.00557 -0.00544 -2.35055 D78 -1.77395 0.00030 0.00000 0.01593 0.01573 -1.75822 D79 2.74707 0.00008 0.00000 0.00440 0.00434 2.75141 D80 0.10516 0.00003 0.00000 0.00413 0.00421 0.10937 D81 -2.38531 0.00036 0.00000 0.02671 0.02654 -2.35877 D82 2.23087 0.00008 0.00000 0.02866 0.02858 2.25945 D83 -0.31866 -0.00022 0.00000 0.02143 0.02130 -0.29736 D84 2.05013 0.00005 0.00000 -0.03201 -0.03205 2.01808 D85 0.15079 0.00012 0.00000 -0.02700 -0.02711 0.12368 D86 -2.55412 0.00009 0.00000 -0.02861 -0.02854 -2.58266 D87 -3.11881 -0.00019 0.00000 0.00381 0.00308 -3.11574 D88 -2.60384 0.00001 0.00000 0.01064 0.01125 -2.59259 D89 1.07705 -0.00046 0.00000 0.00189 0.00083 1.07789 D90 1.59203 -0.00027 0.00000 0.00872 0.00901 1.60104 D91 -0.97386 -0.00028 0.00000 0.00411 0.00314 -0.97072 D92 -0.45888 -0.00008 0.00000 0.01093 0.01131 -0.44757 D93 1.73279 -0.00021 0.00000 0.05093 0.05092 1.78371 D94 -2.45238 0.00009 0.00000 0.05315 0.05332 -2.39906 D95 -0.34961 -0.00020 0.00000 0.04015 0.04018 -0.30943 D96 -1.65802 0.00020 0.00000 -0.04614 -0.04606 -1.70408 D97 2.47986 0.00021 0.00000 -0.04319 -0.04283 2.43703 D98 0.41368 0.00024 0.00000 -0.03926 -0.03907 0.37461 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.151939 0.001800 NO RMS Displacement 0.021041 0.001200 NO Predicted change in Energy=-2.540539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142066 1.185866 0.034624 2 6 0 0.771478 1.733047 0.925540 3 6 0 0.594832 -0.974312 0.751347 4 6 0 -0.175531 -0.215395 -0.118543 5 1 0 -0.608813 1.821754 -0.715677 6 1 0 -0.622731 -0.654540 -1.007860 7 6 0 1.173173 1.004456 2.193506 8 1 0 2.261826 0.984924 2.321651 9 1 0 0.759800 1.530410 3.063664 10 6 0 0.694196 -0.464944 2.178486 11 1 0 1.345629 -1.092363 2.795239 12 1 0 -0.311893 -0.535275 2.617500 13 1 0 0.673822 -2.048955 0.597129 14 1 0 0.945715 2.807816 0.917454 15 6 0 2.709845 -0.329329 0.064136 16 1 0 2.633421 -1.172451 -0.604205 17 6 0 2.620170 1.015071 -0.269966 18 1 0 2.223303 1.444161 -1.174444 19 6 0 4.467207 0.757870 0.966627 20 1 0 5.374547 0.617061 0.351516 21 1 0 4.736804 1.115308 1.966226 22 8 0 3.625205 1.731701 0.350619 23 8 0 3.723931 -0.448827 1.044694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388417 0.000000 3 C 2.392296 2.718702 0.000000 4 C 1.410004 2.404862 1.387848 0.000000 5 H 1.088649 2.146314 3.379187 2.166628 0.000000 6 H 2.169080 3.373785 2.163220 1.087990 2.493511 7 C 2.534470 1.516556 2.515914 2.941532 3.508105 8 H 3.324089 2.174845 3.013856 3.651852 4.262184 9 H 3.179176 2.147737 3.412867 3.748216 4.030063 10 C 2.832076 2.531208 1.518570 2.468814 3.911905 11 H 3.876153 3.436330 2.180626 3.401930 4.963714 12 H 3.108443 3.030133 2.120715 2.758051 4.093143 13 H 3.383217 3.797490 1.088522 2.143719 4.283807 14 H 2.143216 1.088831 3.802000 3.386781 2.460892 15 C 3.229565 2.958493 2.315500 2.893398 4.030975 16 H 3.697714 3.774767 2.456140 3.006998 4.414722 17 C 2.784222 2.315682 3.017071 3.058255 3.357935 18 H 2.668995 2.569277 3.494224 3.102170 2.893773 19 C 4.721992 3.822442 4.247598 4.866195 5.452336 20 H 5.554906 4.771077 5.053514 5.631812 6.196029 21 H 5.247803 4.145894 4.795662 5.499824 6.022233 22 O 3.819701 2.911064 4.082432 4.296148 4.367150 23 O 4.317221 3.673111 3.186447 4.075956 5.198761 6 7 8 9 10 6 H 0.000000 7 C 4.028186 0.000000 8 H 4.700442 1.096343 0.000000 9 H 4.823143 1.097579 1.761880 0.000000 10 C 3.452976 1.545569 2.140112 2.183869 0.000000 11 H 4.304613 2.188258 2.319229 2.700776 1.094716 12 H 3.640615 2.180818 3.003758 2.369525 1.099952 13 H 2.490268 3.481536 3.834078 4.347763 2.238346 14 H 4.260841 2.220845 2.650821 2.504505 3.516308 15 C 3.515822 2.945261 2.650350 4.032180 2.924331 16 H 3.321701 3.833854 3.654173 4.926375 3.464755 17 C 3.721357 2.857027 2.616447 3.852225 3.448875 18 H 3.540086 3.555166 3.526338 4.484511 4.150301 19 C 5.639235 3.523732 2.598335 4.328884 4.147227 20 H 6.279508 4.603753 3.702133 5.430087 5.139479 21 H 6.379825 3.572591 2.503765 4.146473 4.345680 22 O 5.058119 3.152392 2.510267 3.951161 4.093552 23 O 4.811316 3.152485 2.413298 4.096302 3.234971 11 12 13 14 15 11 H 0.000000 12 H 1.757646 0.000000 13 H 2.489594 2.710122 0.000000 14 H 4.347115 3.955755 4.874911 0.000000 15 C 3.146781 3.961437 2.717827 3.698917 0.000000 16 H 3.636075 4.411377 2.459978 4.583265 1.078598 17 C 3.932075 4.397502 3.732075 2.725381 1.388193 18 H 4.791936 4.972346 4.212033 2.804965 2.217222 19 C 4.063426 5.218946 4.733346 4.074997 2.254953 20 H 5.012594 6.228817 5.409693 4.973354 2.842336 21 H 4.130513 5.351441 5.328677 4.282156 3.132647 22 O 4.375840 5.077270 4.802581 2.942617 2.273280 23 O 3.022394 4.332328 3.473310 4.282569 1.415677 16 17 18 19 20 16 H 0.000000 17 C 2.212949 0.000000 18 H 2.709248 1.076895 0.000000 19 C 3.091347 2.237601 3.176521 0.000000 20 H 3.410209 2.851534 3.597636 1.105195 0.000000 21 H 4.033010 3.080704 4.036042 1.095281 1.806172 22 O 3.213942 1.381586 2.091370 1.427158 2.074276 23 O 2.105163 2.256018 3.280223 1.419391 2.083542 21 22 23 21 H 0.000000 22 O 2.055670 0.000000 23 O 2.078858 2.290456 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 1.898173 -1.226740 -0.249236 2 6 0 0.943071 -1.196552 0.758023 3 6 0 1.461069 1.098284 -0.604602 4 6 0 2.107338 -0.060052 -1.012912 5 1 0 2.261965 -2.184599 -0.617095 6 1 0 2.586261 -0.126852 -1.987536 7 6 0 0.667727 0.067709 1.549081 8 1 0 -0.406161 0.278519 1.614580 9 1 0 1.030476 -0.058381 2.577281 10 6 0 1.330563 1.301084 0.894697 11 1 0 0.779458 2.214532 1.140255 12 1 0 2.347332 1.434831 1.292424 13 1 0 1.516859 1.989594 -1.226963 14 1 0 0.632410 -2.129246 1.226130 15 6 0 -0.734602 0.483180 -1.007365 16 1 0 -0.566377 0.919332 -1.979397 17 6 0 -0.825752 -0.867447 -0.699831 18 1 0 -0.508341 -1.702878 -1.300671 19 6 0 -2.595261 0.146217 0.221137 20 1 0 -3.491173 0.107831 -0.424869 21 1 0 -2.885052 0.312653 1.264190 22 8 0 -1.899582 -1.097162 0.138559 23 8 0 -1.701870 1.155984 -0.222592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9678883 0.9877081 0.9197662 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 649.4824935147 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= 0.999986 0.004596 0.002576 -0.000962 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.479892794 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062479 -0.000089801 -0.000030206 2 6 -0.002353902 0.000815570 0.000664390 3 6 -0.005659024 -0.001758128 0.002368263 4 6 0.000152741 -0.000159763 0.000077838 5 1 -0.000021813 0.000007392 0.000006180 6 1 0.000003943 -0.000008464 0.000014199 7 6 0.001731293 -0.006268343 0.000068274 8 1 -0.001868463 0.008281259 0.000529656 9 1 -0.000346524 -0.000315234 -0.000032064 10 6 0.000592745 0.001169896 -0.000208631 11 1 0.001586251 0.000539167 -0.001216444 12 1 0.000031418 0.000028067 0.000056170 13 1 -0.000112300 -0.000011180 0.000270877 14 1 0.000246134 -0.000032794 -0.000372535 15 6 0.004875755 -0.000047668 -0.002524689 16 1 -0.000559407 0.000066381 -0.000106105 17 6 0.001067803 -0.001446037 -0.000535514 18 1 0.000548479 0.000063892 -0.000158776 19 6 0.000915974 0.000685084 0.001237953 20 1 -0.000545061 -0.000479944 -0.000180615 21 1 -0.000607187 -0.003165226 -0.000108688 22 8 0.000980002 0.000583198 0.002029569 23 8 -0.000596377 0.001542676 -0.001849103 ------------------------------------------------------------------- Cartesian Forces: Max 0.008281259 RMS 0.001819173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004546562 RMS 0.000553019 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 --- -0.00465 0.00064 0.00393 0.00888 0.01192 Eigenvalues --- 0.01398 0.01411 0.01478 0.01534 0.01638 Eigenvalues --- 0.01869 0.02027 0.02162 0.02325 0.02455 Eigenvalues --- 0.02933 0.03276 0.03371 0.03802 0.04174 Eigenvalues --- 0.04378 0.04589 0.04898 0.05145 0.05275 Eigenvalues --- 0.05735 0.05829 0.06247 0.07115 0.07239 Eigenvalues --- 0.08848 0.09205 0.10669 0.11794 0.11900 Eigenvalues --- 0.12266 0.14689 0.16152 0.17544 0.19446 Eigenvalues --- 0.22754 0.23755 0.26195 0.27284 0.28542 Eigenvalues --- 0.29818 0.30777 0.32083 0.32500 0.32873 Eigenvalues --- 0.34298 0.35263 0.35299 0.35438 0.35469 Eigenvalues --- 0.35983 0.38190 0.38344 0.41056 0.41117 Eigenvalues --- 0.433761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D55 D66 D53 D54 R18 1 0.38833 -0.38743 0.37889 0.37366 0.32544 D65 R15 A25 D70 A19 1 -0.32383 0.20272 -0.18747 0.11883 0.08364 RFO step: Lambda0=1.189332984D-03 Lambda=-4.71226130D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01151166 RMS(Int)= 0.01130357 Iteration 2 RMS(Cart)= 0.00281295 RMS(Int)= 0.00084345 Iteration 3 RMS(Cart)= 0.00006688 RMS(Int)= 0.00083642 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00083642 Iteration 1 RMS(Cart)= 0.00008588 RMS(Int)= 0.00005007 Iteration 2 RMS(Cart)= 0.00003010 RMS(Int)= 0.00005549 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00005961 Iteration 4 RMS(Cart)= 0.00000375 RMS(Int)= 0.00006128 Iteration 5 RMS(Cart)= 0.00000132 RMS(Int)= 0.00006189 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00006211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62373 0.00033 0.00000 -0.00123 -0.00109 2.62263 R2 2.66452 0.00035 0.00000 0.00379 0.00436 2.66888 R3 2.05725 0.00001 0.00000 -0.00003 -0.00003 2.05722 R4 2.86588 0.00025 0.00000 0.00635 0.00597 2.87185 R5 2.05759 0.00001 0.00000 -0.00024 -0.00024 2.05735 R6 4.37600 0.00210 0.00000 0.00000 0.00000 4.37600 R7 2.62265 -0.00008 0.00000 0.00015 0.00050 2.62316 R8 2.86968 -0.00042 0.00000 -0.00126 -0.00162 2.86807 R9 2.05701 -0.00003 0.00000 -0.00008 -0.00008 2.05693 R10 4.37566 0.00455 0.00000 0.00000 0.00000 4.37566 R11 2.05600 -0.00001 0.00000 0.00007 0.00007 2.05607 R12 2.07179 -0.00104 0.00000 -0.01072 -0.01068 2.06110 R13 2.07412 -0.00005 0.00000 -0.00022 -0.00022 2.07390 R14 2.92070 -0.00055 0.00000 -0.00977 -0.00986 2.91085 R15 4.73143 0.00074 0.00000 -0.06739 -0.06738 4.66405 R16 2.06871 -0.00025 0.00000 0.00620 0.00558 2.07429 R17 2.07861 -0.00001 0.00000 0.00004 0.00004 2.07865 R18 7.80554 -0.00117 0.00000 -0.08174 -0.08240 7.72314 R19 2.03826 0.00005 0.00000 -0.00033 -0.00033 2.03793 R20 2.62330 -0.00064 0.00000 -0.00250 -0.00294 2.62036 R21 2.67524 -0.00107 0.00000 0.00103 0.00215 2.67740 R22 2.03504 -0.00004 0.00000 -0.00039 -0.00039 2.03464 R23 2.61082 0.00192 0.00000 -0.00454 -0.00449 2.60633 R24 2.08852 -0.00029 0.00000 -0.00154 -0.00154 2.08698 R25 2.06978 -0.00048 0.00000 0.00076 0.00202 2.07181 R26 2.69694 -0.00038 0.00000 -0.00997 -0.01028 2.68666 R27 2.68226 -0.00042 0.00000 0.00517 0.00616 2.68842 A1 2.06801 0.00005 0.00000 -0.00030 -0.00063 2.06739 A2 2.08765 -0.00003 0.00000 0.00071 0.00085 2.08850 A3 2.08914 0.00002 0.00000 -0.00048 -0.00040 2.08874 A4 2.11933 -0.00008 0.00000 -0.00489 -0.00514 2.11420 A5 2.08236 0.00009 0.00000 0.00404 0.00414 2.08650 A6 1.64268 0.00073 0.00000 0.00117 0.00190 1.64457 A7 2.02422 0.00001 0.00000 0.00365 0.00392 2.02813 A8 1.64208 -0.00046 0.00000 -0.00227 -0.00299 1.63910 A9 1.74615 -0.00037 0.00000 -0.00722 -0.00769 1.73846 A10 2.02857 0.00008 0.00000 -0.00163 -0.00165 2.02691 A11 2.08442 0.00001 0.00000 0.00134 0.00152 2.08594 A12 1.74028 0.00011 0.00000 -0.00003 0.00044 1.74072 A13 2.04828 0.00007 0.00000 0.00042 0.00021 2.04849 A14 1.69685 -0.00069 0.00000 0.00028 -0.00007 1.69678 A15 1.73824 0.00026 0.00000 -0.00052 -0.00056 1.73769 A16 2.05125 -0.00006 0.00000 0.00161 0.00166 2.05290 A17 2.09402 0.00005 0.00000 -0.00182 -0.00190 2.09212 A18 2.11738 0.00001 0.00000 -0.00060 -0.00060 2.11679 A19 1.94905 -0.00035 0.00000 0.02393 0.02314 1.97219 A20 1.91014 0.00009 0.00000 -0.00462 -0.00528 1.90486 A21 1.94608 -0.00011 0.00000 0.00528 0.00589 1.95198 A22 1.86487 0.00008 0.00000 0.00638 0.00832 1.87319 A23 1.86704 0.00043 0.00000 -0.04190 -0.04339 1.82365 A24 1.92471 -0.00013 0.00000 0.01070 0.01106 1.93577 A25 2.87264 0.00134 0.00000 -0.01643 -0.02279 2.84984 A26 1.92656 0.00058 0.00000 0.00002 -0.00047 1.92609 A27 1.95645 -0.00011 0.00000 0.00089 0.00137 1.95782 A28 1.86899 -0.00038 0.00000 -0.00495 -0.00456 1.86443 A29 1.93371 -0.00024 0.00000 -0.00832 -0.00857 1.92514 A30 1.91811 -0.00009 0.00000 0.00446 0.00482 1.92293 A31 1.85749 0.00022 0.00000 0.00848 0.00802 1.86551 A32 1.64000 0.00065 0.00000 0.00458 0.00463 1.64463 A33 1.47208 0.00037 0.00000 -0.00324 -0.00312 1.46896 A34 1.85687 -0.00014 0.00000 0.00227 0.00239 1.85926 A35 2.01000 -0.00021 0.00000 0.00238 0.00243 2.01243 A36 2.21845 0.00020 0.00000 0.00307 0.00285 2.22130 A37 1.99760 0.00028 0.00000 0.00084 0.00119 1.99879 A38 1.86996 -0.00044 0.00000 -0.00409 -0.00438 1.86558 A39 1.80040 0.00012 0.00000 0.00111 0.00111 1.80150 A40 1.58666 -0.00006 0.00000 -0.00526 -0.00511 1.58155 A41 1.75995 -0.00016 0.00000 0.00197 0.00141 1.76136 A42 2.22917 -0.00022 0.00000 0.00086 0.00093 2.23010 A43 1.92542 0.00008 0.00000 0.00504 0.00520 1.93062 A44 2.02492 0.00018 0.00000 -0.00486 -0.00494 2.01998 A45 1.92564 0.00035 0.00000 -0.00006 0.00006 1.92569 A46 1.90823 0.00012 0.00000 -0.00287 -0.00304 1.90519 A47 1.93073 -0.00044 0.00000 -0.00305 -0.00275 1.92797 A48 1.89280 -0.00018 0.00000 -0.00186 -0.00194 1.89086 A49 1.93493 0.00054 0.00000 0.00642 0.00687 1.94180 A50 1.87014 -0.00041 0.00000 0.00134 0.00068 1.87082 A51 0.51986 0.00017 0.00000 -0.01722 -0.01822 0.50164 A52 1.43967 -0.00008 0.00000 0.01515 0.01325 1.45292 A53 1.37623 0.00035 0.00000 0.01760 0.01716 1.39339 A54 1.84328 -0.00039 0.00000 0.00661 0.00687 1.85015 A55 1.83926 0.00123 0.00000 0.00737 0.00710 1.84636 D1 -0.57577 0.00030 0.00000 0.00401 0.00386 -0.57191 D2 2.93728 0.00024 0.00000 -0.00555 -0.00622 2.93106 D3 1.12307 0.00021 0.00000 0.00132 0.00074 1.12381 D4 2.86064 0.00010 0.00000 0.00434 0.00460 2.86524 D5 0.09050 0.00003 0.00000 -0.00522 -0.00548 0.08502 D6 -1.72371 0.00000 0.00000 0.00165 0.00148 -1.72223 D7 0.13453 -0.00011 0.00000 -0.00425 -0.00399 0.13055 D8 -2.79360 -0.00011 0.00000 -0.00002 0.00031 -2.79329 D9 2.98105 0.00009 0.00000 -0.00438 -0.00451 2.97654 D10 0.05292 0.00008 0.00000 -0.00015 -0.00021 0.05271 D11 2.30074 0.00025 0.00000 -0.03376 -0.03602 2.26472 D12 -1.92118 0.00019 0.00000 -0.01415 -0.01468 -1.93585 D13 0.21304 0.00001 0.00000 -0.00029 -0.00038 0.21267 D14 -1.20064 0.00033 0.00000 -0.02435 -0.02613 -1.22678 D15 0.86062 0.00027 0.00000 -0.00474 -0.00479 0.85584 D16 2.99485 0.00009 0.00000 0.00912 0.00951 3.00436 D17 0.60157 -0.00032 0.00000 -0.03298 -0.03564 0.56593 D18 2.66284 -0.00038 0.00000 -0.01338 -0.01429 2.64855 D19 -1.48612 -0.00056 0.00000 0.00049 0.00001 -1.48612 D20 -1.36226 0.00052 0.00000 0.00404 0.00398 -1.35828 D21 0.89280 0.00030 0.00000 0.00352 0.00359 0.89639 D22 2.93007 0.00045 0.00000 -0.00240 -0.00244 2.92762 D23 0.76627 0.00048 0.00000 -0.00105 -0.00135 0.76492 D24 3.02133 0.00025 0.00000 -0.00157 -0.00174 3.01959 D25 -1.22459 0.00041 0.00000 -0.00749 -0.00778 -1.23237 D26 2.81354 0.00031 0.00000 0.00094 0.00069 2.81423 D27 -1.21458 0.00009 0.00000 0.00042 0.00030 -1.21428 D28 0.82268 0.00024 0.00000 -0.00550 -0.00574 0.81695 D29 0.63325 -0.00037 0.00000 0.00359 0.00376 0.63701 D30 -2.72483 -0.00036 0.00000 -0.00086 -0.00076 -2.72559 D31 -3.03176 -0.00003 0.00000 0.00393 0.00393 -3.02782 D32 -0.10665 -0.00002 0.00000 -0.00051 -0.00059 -0.10724 D33 -1.16603 0.00035 0.00000 0.00375 0.00408 -1.16194 D34 1.75908 0.00036 0.00000 -0.00069 -0.00044 1.75864 D35 -0.94034 0.00035 0.00000 -0.00012 -0.00043 -0.94077 D36 -3.10502 0.00031 0.00000 0.01002 0.01004 -3.09498 D37 1.14723 0.00035 0.00000 0.00228 0.00237 1.14960 D38 2.71354 0.00004 0.00000 -0.00076 -0.00102 2.71252 D39 0.54885 0.00000 0.00000 0.00938 0.00946 0.55831 D40 -1.48208 0.00003 0.00000 0.00164 0.00179 -1.48030 D41 0.88518 0.00012 0.00000 -0.00043 -0.00039 0.88478 D42 -1.27951 0.00008 0.00000 0.00972 0.01008 -1.26942 D43 2.97274 0.00011 0.00000 0.00198 0.00241 2.97516 D44 -1.58747 0.00009 0.00000 -0.00050 -0.00074 -1.58822 D45 0.63035 0.00040 0.00000 0.00198 0.00156 0.63191 D46 2.69908 -0.00037 0.00000 -0.00015 -0.00084 2.69824 D47 2.63149 0.00016 0.00000 0.00113 0.00089 2.63238 D48 -1.43387 0.00047 0.00000 0.00362 0.00320 -1.43067 D49 0.63486 -0.00030 0.00000 0.00148 0.00080 0.63566 D50 0.54721 0.00022 0.00000 0.00075 0.00083 0.54804 D51 2.76503 0.00052 0.00000 0.00324 0.00313 2.76817 D52 -1.44942 -0.00025 0.00000 0.00110 0.00073 -1.44869 D53 -0.27145 -0.00068 0.00000 0.26173 0.26091 -0.01054 D54 -2.35963 -0.00063 0.00000 0.24960 0.24829 -2.11134 D55 1.86228 -0.00074 0.00000 0.25514 0.25313 2.11541 D56 0.48982 -0.00025 0.00000 -0.00043 -0.00002 0.48979 D57 2.66754 -0.00015 0.00000 -0.00523 -0.00469 2.66285 D58 -1.56781 -0.00008 0.00000 0.00291 0.00292 -1.56489 D59 -1.64578 -0.00004 0.00000 -0.00560 -0.00363 -1.64941 D60 0.53195 0.00007 0.00000 -0.01039 -0.00830 0.52364 D61 2.57978 0.00013 0.00000 -0.00226 -0.00069 2.57909 D62 2.61563 -0.00031 0.00000 0.00469 0.00507 2.62070 D63 -1.48983 -0.00020 0.00000 -0.00010 0.00040 -1.48943 D64 0.55801 -0.00014 0.00000 0.00803 0.00801 0.56601 D65 -1.99576 0.00009 0.00000 -0.26418 -0.26551 -2.26127 D66 -0.58784 0.00096 0.00000 -0.25779 -0.25688 -0.84471 D67 1.59067 0.00095 0.00000 0.00711 0.00775 1.59841 D68 -0.57002 0.00045 0.00000 0.01262 0.01370 -0.55632 D69 -2.65466 0.00056 0.00000 0.00674 0.00784 -2.64682 D70 0.56561 -0.00108 0.00000 -0.01482 -0.01875 0.54686 D71 -1.08126 -0.00024 0.00000 -0.02032 -0.02119 -1.10245 D72 0.40041 -0.00068 0.00000 -0.00384 -0.00371 0.39670 D73 -1.37315 -0.00062 0.00000 0.00186 0.00176 -1.37138 D74 2.26800 -0.00078 0.00000 0.00070 0.00027 2.26826 D75 2.06504 -0.00024 0.00000 -0.00516 -0.00486 2.06019 D76 0.29149 -0.00017 0.00000 0.00054 0.00061 0.29210 D77 -2.35055 -0.00033 0.00000 -0.00062 -0.00088 -2.35144 D78 -1.75822 -0.00011 0.00000 -0.00566 -0.00548 -1.76370 D79 2.75141 -0.00005 0.00000 0.00004 -0.00001 2.75140 D80 0.10937 -0.00021 0.00000 -0.00113 -0.00151 0.10786 D81 -2.35877 0.00071 0.00000 0.02376 0.02427 -2.33450 D82 2.25945 0.00022 0.00000 0.02607 0.02623 2.28568 D83 -0.29736 0.00010 0.00000 0.02520 0.02567 -0.27170 D84 2.01808 0.00013 0.00000 -0.01869 -0.01880 1.99928 D85 0.12368 0.00005 0.00000 -0.02247 -0.02239 0.10129 D86 -2.58266 0.00003 0.00000 -0.02488 -0.02511 -2.60776 D87 -3.11574 0.00000 0.00000 0.02078 0.02128 -3.09446 D88 -2.59259 0.00022 0.00000 0.00204 0.00190 -2.59069 D89 1.07789 -0.00024 0.00000 0.02547 0.02616 1.10404 D90 1.60104 -0.00002 0.00000 0.00672 0.00678 1.60781 D91 -0.97072 0.00005 0.00000 0.02129 0.02256 -0.94816 D92 -0.44757 0.00027 0.00000 0.00254 0.00318 -0.44439 D93 1.78371 -0.00044 0.00000 0.03418 0.03418 1.81789 D94 -2.39906 -0.00005 0.00000 0.03130 0.03130 -2.36776 D95 -0.30943 0.00026 0.00000 0.03865 0.03877 -0.27065 D96 -1.70408 0.00033 0.00000 -0.03443 -0.03447 -1.73855 D97 2.43703 -0.00018 0.00000 -0.03669 -0.03738 2.39965 D98 0.37461 -0.00002 0.00000 -0.03880 -0.03927 0.33534 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.099262 0.001800 NO RMS Displacement 0.013509 0.001200 NO Predicted change in Energy= 4.348670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142023 1.190286 0.035610 2 6 0 0.776255 1.736445 0.921369 3 6 0 0.592830 -0.973996 0.753432 4 6 0 -0.180926 -0.213683 -0.112644 5 1 0 -0.608722 1.824753 -0.715899 6 1 0 -0.632765 -0.652577 -0.999782 7 6 0 1.179103 1.000650 2.188592 8 1 0 2.260131 0.932397 2.316351 9 1 0 0.780427 1.537687 3.058691 10 6 0 0.699091 -0.462968 2.178570 11 1 0 1.361876 -1.085380 2.793543 12 1 0 -0.306429 -0.535477 2.618591 13 1 0 0.670230 -2.048846 0.600166 14 1 0 0.961959 2.809116 0.908654 15 6 0 2.705734 -0.332896 0.056167 16 1 0 2.621835 -1.176840 -0.609954 17 6 0 2.620757 1.010705 -0.275915 18 1 0 2.220619 1.443354 -1.177003 19 6 0 4.458631 0.766756 0.976111 20 1 0 5.382878 0.636363 0.385838 21 1 0 4.697247 1.132522 1.981729 22 8 0 3.627945 1.726919 0.336322 23 8 0 3.727188 -0.452234 1.030723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387838 0.000000 3 C 2.395703 2.721826 0.000000 4 C 1.412311 2.405905 1.388114 0.000000 5 H 1.088632 2.146300 3.381664 2.168443 0.000000 6 H 2.170025 3.373957 2.163135 1.088026 2.493658 7 C 2.533115 1.519716 2.510503 2.935979 3.508779 8 H 3.322444 2.189602 2.976061 3.629363 4.268625 9 H 3.179720 2.146548 3.414376 3.748181 4.032328 10 C 2.834255 2.534547 1.517715 2.467030 3.914332 11 H 3.878991 3.436668 2.183092 3.403824 4.966721 12 H 3.110800 3.035522 2.116550 2.752989 4.096448 13 H 3.386806 3.800374 1.088478 2.144851 4.286317 14 H 2.145133 1.088701 3.804245 3.389182 2.464789 15 C 3.229587 2.958655 2.315502 2.894048 4.029535 16 H 3.695802 3.773373 2.452922 3.005071 4.411041 17 C 2.786082 2.315680 3.018456 3.061896 3.359433 18 H 2.667686 2.564225 3.495690 3.105808 2.891928 19 C 4.714864 3.808305 4.245494 4.865402 5.446129 20 H 5.563634 4.766335 5.066847 5.650396 6.206880 21 H 5.216249 4.106491 4.774135 5.476790 5.992469 22 O 3.819826 2.911101 4.084219 4.298256 4.366473 23 O 4.319597 3.675634 3.189565 4.078915 5.199565 6 7 8 9 10 6 H 0.000000 7 C 4.022655 0.000000 8 H 4.677364 1.090689 0.000000 9 H 4.823440 1.097463 1.762660 0.000000 10 C 3.451336 1.540353 2.098303 2.187201 0.000000 11 H 4.307578 2.179654 2.259646 2.699791 1.097667 12 H 3.634946 2.179768 2.972076 2.381796 1.099975 13 H 2.491425 3.475842 3.789576 4.349679 2.237678 14 H 4.262464 2.226195 2.681219 2.504425 3.519705 15 C 3.516078 2.942139 2.628300 4.027535 2.923719 16 H 3.319524 3.828158 3.625323 4.921219 3.461564 17 C 3.725036 2.855217 2.618401 3.845013 3.448044 18 H 3.544874 3.550770 3.530745 4.474835 4.148371 19 C 5.642781 3.504300 2.580132 4.296587 4.134280 20 H 6.306289 4.588503 3.683214 5.398064 5.134227 21 H 6.362784 3.526687 2.468107 4.082338 4.309244 22 O 5.059726 3.155186 2.534304 3.944042 4.094835 23 O 4.813760 3.153454 2.392132 4.093390 3.238370 11 12 13 14 15 11 H 0.000000 12 H 1.765289 0.000000 13 H 2.493500 2.705215 0.000000 14 H 4.345094 3.964718 4.876481 0.000000 15 C 3.140926 3.959821 2.717296 3.693200 0.000000 16 H 3.630379 4.405630 2.456328 4.577030 1.078424 17 C 3.924274 4.397415 3.732683 2.718290 1.386637 18 H 4.785099 4.970741 4.213965 2.792758 2.216102 19 C 4.040218 5.205703 4.735075 4.050000 2.264549 20 H 4.992986 6.223071 5.428199 4.953657 2.866225 21 H 4.086910 5.312681 5.314761 4.232592 3.133905 22 O 4.368298 5.080008 4.803551 2.933632 2.274159 23 O 3.017136 4.335703 3.475564 4.277593 1.416816 16 17 18 19 20 16 H 0.000000 17 C 2.212902 0.000000 18 H 2.710708 1.076687 0.000000 19 C 3.109178 2.237155 3.178425 0.000000 20 H 3.450024 2.864850 3.618506 1.104381 0.000000 21 H 4.044417 3.069789 4.025902 1.096353 1.806415 22 O 3.215511 1.379212 2.085936 1.421718 2.066773 23 O 2.106817 2.252040 3.276745 1.422649 2.083803 21 22 23 21 H 0.000000 22 O 2.050385 0.000000 23 O 2.087314 2.289269 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 1.896710 -1.232140 -0.238119 2 6 0 0.936896 -1.197217 0.763695 3 6 0 1.464495 1.095514 -0.605012 4 6 0 2.112921 -0.065253 -1.003789 5 1 0 2.259687 -2.191326 -0.603263 6 1 0 2.596454 -0.136828 -1.975836 7 6 0 0.662520 0.077109 1.544943 8 1 0 -0.397329 0.331135 1.587310 9 1 0 1.009084 -0.052562 2.578144 10 6 0 1.327003 1.303838 0.892037 11 1 0 0.764841 2.215151 1.133604 12 1 0 2.343621 1.440865 1.289098 13 1 0 1.522824 1.984308 -1.230654 14 1 0 0.614084 -2.126245 1.230568 15 6 0 -0.729403 0.479325 -1.015712 16 1 0 -0.553124 0.911625 -1.987844 17 6 0 -0.826405 -0.867569 -0.700708 18 1 0 -0.506917 -1.708085 -1.292920 19 6 0 -2.587230 0.146212 0.235564 20 1 0 -3.500659 0.109923 -0.384104 21 1 0 -2.847136 0.309218 1.288117 22 8 0 -1.902788 -1.095512 0.130957 23 8 0 -1.703522 1.154752 -0.239658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9678023 0.9889239 0.9204062 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 649.7018779912 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= 0.999997 0.002178 0.000843 0.000406 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.478784343 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042275 -0.001192731 0.000196465 2 6 -0.000741262 -0.000893511 0.001295183 3 6 -0.006080133 -0.001196398 0.001738473 4 6 0.000618705 0.000623635 -0.000079396 5 1 -0.000120942 -0.000028926 0.000059050 6 1 -0.000012660 0.000006615 0.000039998 7 6 -0.000229201 -0.005727660 -0.000503198 8 1 0.002324702 0.012635331 -0.000071730 9 1 -0.000197695 -0.001064935 0.000463391 10 6 -0.001738014 -0.001267784 0.000932551 11 1 -0.000480141 0.000988657 -0.002093260 12 1 0.000251553 -0.000578265 0.000712709 13 1 -0.000280640 -0.000036010 0.000189796 14 1 -0.000142288 -0.000066222 -0.000034882 15 6 0.006717814 0.000686745 -0.001287434 16 1 -0.000206560 0.000107201 -0.000019710 17 6 -0.000339104 -0.000710336 -0.002624268 18 1 0.000449291 -0.000110566 -0.000331165 19 6 0.001539480 -0.001331307 0.000867869 20 1 0.000204939 -0.000868796 0.000177175 21 1 -0.000693362 -0.004269485 -0.000192844 22 8 -0.000541476 0.002817696 0.001404702 23 8 -0.000345279 0.001477052 -0.000839475 ------------------------------------------------------------------- Cartesian Forces: Max 0.012635331 RMS 0.002256163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005746665 RMS 0.000810035 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 --- -0.00394 0.00045 0.00444 0.00875 0.01319 Eigenvalues --- 0.01400 0.01409 0.01533 0.01553 0.01622 Eigenvalues --- 0.01886 0.02048 0.02164 0.02328 0.02472 Eigenvalues --- 0.02843 0.03277 0.03377 0.03800 0.04181 Eigenvalues --- 0.04369 0.04592 0.04874 0.05149 0.05272 Eigenvalues --- 0.05737 0.05829 0.06250 0.07085 0.07241 Eigenvalues --- 0.08846 0.09206 0.10590 0.11788 0.11884 Eigenvalues --- 0.12254 0.14646 0.16180 0.17534 0.19505 Eigenvalues --- 0.22702 0.23774 0.26218 0.27239 0.28600 Eigenvalues --- 0.29897 0.30843 0.32093 0.32501 0.32875 Eigenvalues --- 0.34318 0.35257 0.35299 0.35436 0.35469 Eigenvalues --- 0.35969 0.38190 0.38343 0.41064 0.41132 Eigenvalues --- 0.433701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D65 A25 D53 1 0.47655 0.45151 0.32836 -0.25231 -0.22399 D54 D66 D70 D55 A19 1 -0.22018 0.20940 0.19790 -0.19352 0.10511 RFO step: Lambda0=1.102508692D-03 Lambda=-3.39885433D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01865171 RMS(Int)= 0.02440448 Iteration 2 RMS(Cart)= 0.00545001 RMS(Int)= 0.00182006 Iteration 3 RMS(Cart)= 0.00007765 RMS(Int)= 0.00181886 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00181886 Iteration 1 RMS(Cart)= 0.00019406 RMS(Int)= 0.00011004 Iteration 2 RMS(Cart)= 0.00006578 RMS(Int)= 0.00012188 Iteration 3 RMS(Cart)= 0.00002325 RMS(Int)= 0.00013092 Iteration 4 RMS(Cart)= 0.00000825 RMS(Int)= 0.00013459 Iteration 5 RMS(Cart)= 0.00000293 RMS(Int)= 0.00013595 Iteration 6 RMS(Cart)= 0.00000104 RMS(Int)= 0.00013644 Iteration 7 RMS(Cart)= 0.00000037 RMS(Int)= 0.00013661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62263 0.00035 0.00000 0.00064 0.00096 2.62360 R2 2.66888 -0.00076 0.00000 -0.00406 -0.00280 2.66608 R3 2.05722 -0.00001 0.00000 -0.00003 -0.00003 2.05719 R4 2.87185 -0.00107 0.00000 -0.00893 -0.00936 2.86248 R5 2.05735 -0.00009 0.00000 0.00015 0.00015 2.05749 R6 4.37600 0.00217 0.00000 0.00000 0.00000 4.37600 R7 2.62316 -0.00065 0.00000 -0.00126 -0.00053 2.62263 R8 2.86807 -0.00024 0.00000 -0.00289 -0.00357 2.86449 R9 2.05693 -0.00001 0.00000 0.00015 0.00015 2.05707 R10 4.37566 0.00575 0.00000 0.00000 0.00000 4.37566 R11 2.05607 -0.00003 0.00000 0.00000 0.00000 2.05607 R12 2.06110 0.00099 0.00000 0.00544 0.00565 2.06675 R13 2.07390 -0.00008 0.00000 0.00014 0.00014 2.07404 R14 2.91085 0.00125 0.00000 0.00763 0.00742 2.91826 R15 4.66405 -0.00110 0.00000 0.10457 0.10484 4.76889 R16 2.07429 -0.00222 0.00000 -0.01118 -0.01178 2.06251 R17 2.07865 0.00009 0.00000 -0.00024 -0.00024 2.07841 R18 7.72314 0.00026 0.00000 -0.02831 -0.02929 7.69385 R19 2.03793 -0.00006 0.00000 0.00018 0.00018 2.03811 R20 2.62036 -0.00004 0.00000 0.00286 0.00192 2.62229 R21 2.67740 -0.00081 0.00000 -0.00575 -0.00368 2.67372 R22 2.03464 0.00007 0.00000 0.00048 0.00048 2.03513 R23 2.60633 0.00249 0.00000 0.01574 0.01540 2.62173 R24 2.08698 0.00018 0.00000 0.00107 0.00107 2.08804 R25 2.07181 -0.00027 0.00000 -0.00104 0.00118 2.07299 R26 2.68666 0.00267 0.00000 0.01249 0.01128 2.69794 R27 2.68842 -0.00099 0.00000 -0.00819 -0.00624 2.68218 A1 2.06739 0.00044 0.00000 0.00112 0.00046 2.06784 A2 2.08850 -0.00022 0.00000 -0.00032 -0.00003 2.08847 A3 2.08874 -0.00018 0.00000 0.00044 0.00056 2.08930 A4 2.11420 0.00016 0.00000 0.00303 0.00240 2.11660 A5 2.08650 0.00003 0.00000 -0.00270 -0.00250 2.08400 A6 1.64457 0.00068 0.00000 0.00853 0.00985 1.65443 A7 2.02813 -0.00023 0.00000 -0.00321 -0.00253 2.02561 A8 1.63910 -0.00007 0.00000 -0.00222 -0.00347 1.63563 A9 1.73846 -0.00052 0.00000 0.00194 0.00089 1.73936 A10 2.02691 0.00032 0.00000 0.00703 0.00682 2.03374 A11 2.08594 0.00000 0.00000 -0.00212 -0.00170 2.08424 A12 1.74072 0.00020 0.00000 0.00067 0.00150 1.74223 A13 2.04849 -0.00018 0.00000 -0.00219 -0.00258 2.04591 A14 1.69678 -0.00066 0.00000 -0.00896 -0.00948 1.68729 A15 1.73769 0.00018 0.00000 0.00286 0.00284 1.74053 A16 2.05290 -0.00025 0.00000 0.00021 0.00030 2.05320 A17 2.09212 0.00010 0.00000 0.00075 0.00062 2.09274 A18 2.11679 0.00017 0.00000 -0.00049 -0.00048 2.11631 A19 1.97219 -0.00166 0.00000 -0.02212 -0.02193 1.95027 A20 1.90486 0.00084 0.00000 0.00505 0.00369 1.90855 A21 1.95198 -0.00042 0.00000 0.00050 0.00151 1.95348 A22 1.87319 0.00048 0.00000 -0.00649 -0.00270 1.87049 A23 1.82365 0.00144 0.00000 0.03783 0.03327 1.85692 A24 1.93577 -0.00068 0.00000 -0.01485 -0.01384 1.92193 A25 2.84984 0.00389 0.00000 0.04809 0.03236 2.88220 A26 1.92609 0.00000 0.00000 0.00485 0.00387 1.92995 A27 1.95782 -0.00015 0.00000 -0.00964 -0.00849 1.94933 A28 1.86443 0.00030 0.00000 0.00604 0.00653 1.87095 A29 1.92514 -0.00017 0.00000 0.00543 0.00472 1.92986 A30 1.92293 0.00027 0.00000 -0.00313 -0.00222 1.92071 A31 1.86551 -0.00022 0.00000 -0.00390 -0.00468 1.86083 A32 1.64463 0.00123 0.00000 0.03669 0.03661 1.68125 A33 1.46896 0.00035 0.00000 0.00278 0.00316 1.47212 A34 1.85926 -0.00046 0.00000 0.00584 0.00599 1.86524 A35 2.01243 -0.00023 0.00000 -0.01495 -0.01495 1.99748 A36 2.22130 -0.00014 0.00000 -0.00063 -0.00108 2.22023 A37 1.99879 -0.00002 0.00000 0.00342 0.00419 2.00298 A38 1.86558 0.00034 0.00000 0.00038 -0.00026 1.86531 A39 1.80150 -0.00023 0.00000 0.00013 0.00003 1.80153 A40 1.58155 0.00034 0.00000 0.00390 0.00437 1.58592 A41 1.76136 -0.00008 0.00000 0.00099 -0.00048 1.76088 A42 2.23010 -0.00014 0.00000 -0.00217 -0.00194 2.22816 A43 1.93062 -0.00022 0.00000 -0.00452 -0.00406 1.92657 A44 2.01998 0.00035 0.00000 0.00443 0.00415 2.02413 A45 1.92569 0.00001 0.00000 0.00168 0.00204 1.92773 A46 1.90519 0.00078 0.00000 0.00726 0.00688 1.91207 A47 1.92797 -0.00046 0.00000 -0.00661 -0.00612 1.92185 A48 1.89086 -0.00027 0.00000 -0.00424 -0.00471 1.88615 A49 1.94180 0.00026 0.00000 0.00717 0.00810 1.94990 A50 1.87082 -0.00031 0.00000 -0.00533 -0.00633 1.86450 A51 0.50164 0.00068 0.00000 0.03668 0.03284 0.53448 A52 1.45292 -0.00049 0.00000 -0.02323 -0.02639 1.42653 A53 1.39339 0.00018 0.00000 -0.02863 -0.02904 1.36435 A54 1.85015 -0.00097 0.00000 -0.00975 -0.00935 1.84080 A55 1.84636 0.00107 0.00000 0.00069 0.00005 1.84641 D1 -0.57191 0.00003 0.00000 -0.00195 -0.00241 -0.57432 D2 2.93106 0.00021 0.00000 0.00797 0.00641 2.93747 D3 1.12381 0.00039 0.00000 0.00116 -0.00001 1.12380 D4 2.86524 -0.00010 0.00000 -0.00666 -0.00621 2.85903 D5 0.08502 0.00008 0.00000 0.00326 0.00261 0.08763 D6 -1.72223 0.00027 0.00000 -0.00355 -0.00381 -1.72603 D7 0.13055 0.00022 0.00000 -0.00432 -0.00377 0.12678 D8 -2.79329 0.00008 0.00000 -0.00661 -0.00591 -2.79920 D9 2.97654 0.00034 0.00000 0.00025 -0.00008 2.97647 D10 0.05271 0.00020 0.00000 -0.00204 -0.00222 0.05050 D11 2.26472 0.00012 0.00000 0.05198 0.04677 2.31149 D12 -1.93585 0.00024 0.00000 0.03317 0.03212 -1.90374 D13 0.21267 -0.00031 0.00000 0.01818 0.01814 0.23080 D14 -1.22678 0.00000 0.00000 0.04241 0.03819 -1.18859 D15 0.85584 0.00012 0.00000 0.02360 0.02354 0.87937 D16 3.00436 -0.00043 0.00000 0.00861 0.00956 3.01391 D17 0.56593 -0.00066 0.00000 0.04287 0.03695 0.60288 D18 2.64855 -0.00054 0.00000 0.02405 0.02230 2.67084 D19 -1.48612 -0.00109 0.00000 0.00906 0.00832 -1.47780 D20 -1.35828 0.00018 0.00000 0.02167 0.02139 -1.33688 D21 0.89639 0.00009 0.00000 0.02064 0.02074 0.91714 D22 2.92762 0.00051 0.00000 0.02615 0.02591 2.95354 D23 0.76492 0.00041 0.00000 0.02551 0.02461 0.78953 D24 3.01959 0.00032 0.00000 0.02448 0.02396 3.04355 D25 -1.23237 0.00075 0.00000 0.02999 0.02913 -1.20324 D26 2.81423 0.00007 0.00000 0.02203 0.02138 2.83561 D27 -1.21428 -0.00002 0.00000 0.02100 0.02073 -1.19355 D28 0.81695 0.00041 0.00000 0.02651 0.02590 0.84285 D29 0.63701 -0.00029 0.00000 -0.00639 -0.00597 0.63104 D30 -2.72559 -0.00016 0.00000 -0.00390 -0.00366 -2.72925 D31 -3.02782 -0.00008 0.00000 -0.00160 -0.00162 -3.02944 D32 -0.10724 0.00006 0.00000 0.00089 0.00070 -0.10654 D33 -1.16194 0.00027 0.00000 0.00152 0.00216 -1.15978 D34 1.75864 0.00040 0.00000 0.00401 0.00448 1.76312 D35 -0.94077 0.00011 0.00000 0.02329 0.02248 -0.91828 D36 -3.09498 0.00045 0.00000 0.01958 0.01962 -3.07536 D37 1.14960 0.00061 0.00000 0.02586 0.02595 1.17555 D38 2.71252 -0.00015 0.00000 0.01866 0.01803 2.73055 D39 0.55831 0.00019 0.00000 0.01495 0.01517 0.57348 D40 -1.48030 0.00035 0.00000 0.02124 0.02150 -1.45880 D41 0.88478 0.00007 0.00000 0.02104 0.02079 0.90558 D42 -1.26942 0.00040 0.00000 0.01732 0.01793 -1.25149 D43 2.97516 0.00057 0.00000 0.02361 0.02426 2.99941 D44 -1.58822 -0.00001 0.00000 0.01719 0.01663 -1.57159 D45 0.63191 -0.00010 0.00000 0.01792 0.01706 0.64897 D46 2.69824 -0.00012 0.00000 0.01361 0.01203 2.71027 D47 2.63238 -0.00022 0.00000 0.01206 0.01166 2.64404 D48 -1.43067 -0.00031 0.00000 0.01278 0.01209 -1.41859 D49 0.63566 -0.00033 0.00000 0.00848 0.00706 0.64272 D50 0.54804 0.00010 0.00000 0.01604 0.01618 0.56422 D51 2.76817 0.00001 0.00000 0.01676 0.01661 2.78477 D52 -1.44869 -0.00001 0.00000 0.01245 0.01158 -1.43711 D53 -0.01054 -0.00083 0.00000 -0.35309 -0.35463 -0.36517 D54 -2.11134 -0.00119 0.00000 -0.34149 -0.34433 -2.45567 D55 2.11541 -0.00134 0.00000 -0.34006 -0.34365 1.77176 D56 0.48979 -0.00005 0.00000 -0.02741 -0.02653 0.46326 D57 2.66285 -0.00037 0.00000 -0.03248 -0.03133 2.63152 D58 -1.56489 -0.00058 0.00000 -0.03587 -0.03556 -1.60046 D59 -1.64941 0.00129 0.00000 -0.02504 -0.02223 -1.67164 D60 0.52364 0.00096 0.00000 -0.03011 -0.02702 0.49662 D61 2.57909 0.00076 0.00000 -0.03350 -0.03126 2.54783 D62 2.62070 0.00025 0.00000 -0.03115 -0.03055 2.59015 D63 -1.48943 -0.00007 0.00000 -0.03622 -0.03535 -1.52478 D64 0.56601 -0.00027 0.00000 -0.03961 -0.03958 0.52643 D65 -2.26127 0.00013 0.00000 0.36545 0.36263 -1.89864 D66 -0.84471 0.00150 0.00000 0.35417 0.35494 -0.48977 D67 1.59841 0.00057 0.00000 -0.00430 -0.00292 1.59549 D68 -0.55632 0.00081 0.00000 -0.00769 -0.00531 -0.56163 D69 -2.64682 0.00071 0.00000 -0.00463 -0.00246 -2.64928 D70 0.54686 -0.00196 0.00000 0.01116 0.00450 0.55137 D71 -1.10245 -0.00039 0.00000 0.01914 0.01753 -1.08493 D72 0.39670 -0.00012 0.00000 -0.02078 -0.02043 0.37627 D73 -1.37138 -0.00032 0.00000 -0.02520 -0.02549 -1.39687 D74 2.26826 -0.00040 0.00000 -0.02124 -0.02243 2.24584 D75 2.06019 -0.00009 0.00000 -0.01275 -0.01195 2.04824 D76 0.29210 -0.00028 0.00000 -0.01717 -0.01700 0.27510 D77 -2.35144 -0.00036 0.00000 -0.01321 -0.01394 -2.36537 D78 -1.76370 0.00021 0.00000 -0.00656 -0.00593 -1.76963 D79 2.75140 0.00001 0.00000 -0.01098 -0.01098 2.74042 D80 0.10786 -0.00007 0.00000 -0.00702 -0.00792 0.09994 D81 -2.33450 0.00013 0.00000 -0.02703 -0.02576 -2.36026 D82 2.28568 -0.00016 0.00000 -0.02467 -0.02420 2.26148 D83 -0.27170 -0.00034 0.00000 -0.02836 -0.02730 -0.29900 D84 1.99928 -0.00031 0.00000 0.03642 0.03610 2.03538 D85 0.10129 0.00006 0.00000 0.03731 0.03763 0.13892 D86 -2.60776 0.00012 0.00000 0.04244 0.04186 -2.56590 D87 -3.09446 -0.00016 0.00000 -0.03728 -0.03538 -3.12984 D88 -2.59069 0.00062 0.00000 0.00145 0.00026 -2.59042 D89 1.10404 -0.00095 0.00000 -0.04452 -0.04208 1.06197 D90 1.60781 -0.00017 0.00000 -0.00579 -0.00643 1.60138 D91 -0.94816 -0.00056 0.00000 -0.03957 -0.03613 -0.98429 D92 -0.44439 0.00022 0.00000 -0.00084 -0.00048 -0.44488 D93 1.81789 -0.00035 0.00000 -0.06045 -0.06027 1.75762 D94 -2.36776 -0.00004 0.00000 -0.05669 -0.05659 -2.42435 D95 -0.27065 -0.00005 0.00000 -0.05350 -0.05309 -0.32374 D96 -1.73855 -0.00019 0.00000 0.04926 0.04914 -1.68940 D97 2.39965 -0.00007 0.00000 0.04677 0.04524 2.44489 D98 0.33534 0.00030 0.00000 0.05113 0.05028 0.38562 Item Value Threshold Converged? Maximum Force 0.003747 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.137890 0.001800 NO RMS Displacement 0.022752 0.001200 NO Predicted change in Energy=-1.834655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151830 1.183254 0.028736 2 6 0 0.762741 1.737492 0.914110 3 6 0 0.593628 -0.973607 0.753598 4 6 0 -0.184811 -0.219981 -0.113676 5 1 0 -0.622498 1.813140 -0.724125 6 1 0 -0.638042 -0.665072 -0.997008 7 6 0 1.164957 1.015566 2.183577 8 1 0 2.250383 1.005365 2.317284 9 1 0 0.736698 1.536516 3.049483 10 6 0 0.712950 -0.461057 2.175140 11 1 0 1.393373 -1.073835 2.769066 12 1 0 -0.280050 -0.554057 2.638784 13 1 0 0.672926 -2.048868 0.603664 14 1 0 0.937598 2.812034 0.899074 15 6 0 2.703866 -0.324679 0.055503 16 1 0 2.619821 -1.159498 -0.622153 17 6 0 2.626256 1.024169 -0.260990 18 1 0 2.245409 1.466928 -1.165825 19 6 0 4.468965 0.741232 0.981617 20 1 0 5.368585 0.594103 0.357163 21 1 0 4.750157 1.091681 1.982356 22 8 0 3.630081 1.730740 0.385431 23 8 0 3.712705 -0.458514 1.038451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388347 0.000000 3 C 2.394406 2.721106 0.000000 4 C 1.410828 2.405389 1.387834 0.000000 5 H 1.088616 2.146724 3.380619 2.167441 0.000000 6 H 2.169069 3.374445 2.162597 1.088026 2.493239 7 C 2.530886 1.514761 2.515565 2.936974 3.505118 8 H 3.322608 2.172092 3.017662 3.652562 4.260999 9 H 3.168468 2.144968 3.404743 3.733635 4.020455 10 C 2.838775 2.535013 1.515825 2.470378 3.919327 11 H 3.871887 3.426678 2.170656 3.395575 4.959914 12 H 3.137999 3.051739 2.119732 2.774295 4.126748 13 H 3.384875 3.800128 1.088557 2.143623 4.284420 14 H 2.144123 1.088779 3.804018 3.388004 2.463019 15 C 3.229485 2.959345 2.315502 2.895520 4.030234 16 H 3.687031 3.768475 2.456157 3.001201 4.399956 17 C 2.797679 2.315680 3.025239 3.077614 3.375110 18 H 2.693362 2.568586 3.516927 3.139848 2.922302 19 C 4.738682 3.838383 4.243926 4.876600 5.475540 20 H 5.561470 4.778214 5.041338 5.632462 6.208729 21 H 5.277735 4.178242 4.801249 5.519756 6.058957 22 O 3.837945 2.915679 4.082779 4.313678 4.395718 23 O 4.318513 3.679700 3.174131 4.071232 5.202026 6 7 8 9 10 6 H 0.000000 7 C 4.023863 0.000000 8 H 4.702966 1.093678 0.000000 9 H 4.807389 1.097537 1.763371 0.000000 10 C 3.453885 1.544279 2.129390 2.180673 0.000000 11 H 4.298494 2.181873 2.293828 2.706250 1.091431 12 H 3.655061 2.181508 2.989691 2.360709 1.099847 13 H 2.489112 3.482669 3.840991 4.340631 2.234342 14 H 4.262397 2.220121 2.645520 2.508300 3.520217 15 C 3.520227 2.948423 2.662765 4.037042 2.911221 16 H 3.316421 3.836621 3.669252 4.929052 3.456707 17 C 3.748452 2.848048 2.605596 3.846058 3.435311 18 H 3.590015 3.548182 3.513561 4.477708 4.150614 19 C 5.654571 3.526534 2.603052 4.340318 4.120394 20 H 6.284812 4.602598 3.705995 5.439770 5.108164 21 H 6.402771 3.591649 2.523588 4.176660 4.329804 22 O 5.086052 3.133950 2.482296 3.937837 4.064073 23 O 4.807781 3.158362 2.432436 4.108651 3.207897 11 12 13 14 15 11 H 0.000000 12 H 1.757125 0.000000 13 H 2.481673 2.698951 0.000000 14 H 4.336425 3.979928 4.877057 0.000000 15 C 3.105165 3.953443 2.719932 3.697334 0.000000 16 H 3.607198 4.405624 2.466578 4.573519 1.078520 17 C 3.886240 4.398420 3.742550 2.719149 1.387654 18 H 4.760757 4.993733 4.238468 2.789889 2.216231 19 C 3.993584 5.193951 4.726249 4.094580 2.260404 20 H 4.939798 6.199286 5.394004 4.984629 2.834764 21 H 4.071409 5.333135 5.328007 4.320731 3.147402 22 O 4.306997 5.058362 4.803939 2.946606 2.278481 23 O 2.958539 4.302591 3.458110 4.291518 1.414869 16 17 18 19 20 16 H 0.000000 17 C 2.213343 0.000000 18 H 2.708114 1.076943 0.000000 19 C 3.099063 2.240470 3.175271 0.000000 20 H 3.404391 2.843843 3.582673 1.104946 0.000000 21 H 4.048408 3.090002 4.040497 1.096978 1.808670 22 O 3.223248 1.387360 2.096022 1.427687 2.077292 23 O 2.107933 2.251060 3.274007 1.419349 2.077040 21 22 23 21 H 0.000000 22 O 2.052592 0.000000 23 O 2.090542 2.286066 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 1.916351 -1.208674 -0.279674 2 6 0 0.954284 -1.220214 0.721226 3 6 0 1.455600 1.123269 -0.567645 4 6 0 2.120763 -0.014486 -1.002562 5 1 0 2.293310 -2.150140 -0.675439 6 1 0 2.611609 -0.045141 -1.973094 7 6 0 0.664842 0.015593 1.547969 8 1 0 -0.408690 0.210697 1.622770 9 1 0 1.038894 -0.134007 2.568895 10 6 0 1.296217 1.282832 0.931309 11 1 0 0.706506 2.166229 1.182453 12 1 0 2.300311 1.445581 1.349603 13 1 0 1.507838 2.033404 -1.162526 14 1 0 0.647357 -2.169716 1.156751 15 6 0 -0.729606 0.494852 -1.005269 16 1 0 -0.553480 0.945236 -1.969291 17 6 0 -0.824829 -0.859052 -0.716375 18 1 0 -0.516200 -1.686677 -1.332485 19 6 0 -2.598316 0.142782 0.216779 20 1 0 -3.482546 0.115877 -0.445278 21 1 0 -2.904877 0.287861 1.260011 22 8 0 -1.898123 -1.098350 0.129524 23 8 0 -1.698360 1.153273 -0.211637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9707121 0.9879415 0.9193004 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 649.5291869081 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= 1.06D-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= 0.999887 -0.014701 0.000926 -0.003094 Ang= -1.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.480567985 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312329 -0.000279010 -0.000070302 2 6 -0.002309548 0.000482341 -0.000051438 3 6 -0.005812354 -0.001555811 0.001229722 4 6 0.000548857 0.000284647 0.000101534 5 1 -0.000033365 -0.000053857 -0.000028742 6 1 -0.000006896 -0.000012550 0.000033039 7 6 0.001106274 -0.006225920 0.000986270 8 1 -0.000274952 0.009519501 0.000848097 9 1 0.000209058 -0.000101753 0.000112241 10 6 -0.001325441 0.001320476 -0.000907716 11 1 0.002343864 -0.000637056 0.000439865 12 1 -0.000057107 -0.000176047 0.000090367 13 1 -0.000098742 -0.000048351 0.000110814 14 1 0.000030116 -0.000022429 -0.000184180 15 6 0.006558565 0.001989607 -0.001707265 16 1 -0.000124971 0.000050719 0.000006674 17 6 0.001847269 0.000595194 -0.000473026 18 1 0.000524049 0.000306605 -0.000105932 19 6 -0.000899467 0.001247714 -0.000568822 20 1 -0.000120072 0.000297680 -0.000085115 21 1 -0.001333688 -0.004925568 -0.000675739 22 8 -0.001217239 -0.001399577 -0.000052568 23 8 0.000133459 -0.000656555 0.000952221 ------------------------------------------------------------------- Cartesian Forces: Max 0.009519501 RMS 0.001997088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004925424 RMS 0.000541834 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 30 31 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 --- -0.00159 0.00133 0.00427 0.00834 0.01335 Eigenvalues --- 0.01398 0.01431 0.01513 0.01533 0.01636 Eigenvalues --- 0.01873 0.02081 0.02200 0.02335 0.02486 Eigenvalues --- 0.03043 0.03290 0.03371 0.03838 0.04184 Eigenvalues --- 0.04390 0.04597 0.04919 0.05148 0.05280 Eigenvalues --- 0.05739 0.05832 0.06262 0.07134 0.07266 Eigenvalues --- 0.08854 0.09225 0.10731 0.11800 0.11923 Eigenvalues --- 0.12282 0.14767 0.16161 0.17638 0.19520 Eigenvalues --- 0.22830 0.23803 0.26212 0.27339 0.28637 Eigenvalues --- 0.29800 0.30991 0.32086 0.32514 0.32879 Eigenvalues --- 0.34301 0.35280 0.35300 0.35449 0.35473 Eigenvalues --- 0.36063 0.38190 0.38348 0.41080 0.41122 Eigenvalues --- 0.434181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D53 D66 D54 D55 1 0.45148 -0.37774 0.37352 -0.35983 -0.34091 R15 A25 D59 D70 D60 1 0.25816 -0.15463 -0.12376 0.11466 -0.11399 RFO step: Lambda0=7.239121034D-04 Lambda=-1.10643923D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.02048420 RMS(Int)= 0.00342154 Iteration 2 RMS(Cart)= 0.00169238 RMS(Int)= 0.00052761 Iteration 3 RMS(Cart)= 0.00003452 RMS(Int)= 0.00052559 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00052559 Iteration 1 RMS(Cart)= 0.00003914 RMS(Int)= 0.00002237 Iteration 2 RMS(Cart)= 0.00001339 RMS(Int)= 0.00002477 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00002661 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00002736 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00002763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62360 -0.00001 0.00000 -0.00141 -0.00150 2.62210 R2 2.66608 -0.00014 0.00000 -0.00201 -0.00244 2.66364 R3 2.05719 0.00000 0.00000 -0.00002 -0.00002 2.05717 R4 2.86248 0.00105 0.00000 0.00120 0.00150 2.86398 R5 2.05749 -0.00002 0.00000 0.00007 0.00007 2.05756 R6 4.37600 0.00193 0.00000 0.00000 0.00000 4.37601 R7 2.62263 -0.00033 0.00000 -0.00101 -0.00129 2.62134 R8 2.86449 0.00039 0.00000 0.00242 0.00268 2.86718 R9 2.05707 0.00003 0.00000 0.00026 0.00026 2.05733 R10 4.37566 0.00493 0.00000 0.00000 0.00000 4.37566 R11 2.05607 -0.00002 0.00000 0.00000 0.00000 2.05607 R12 2.06675 -0.00060 0.00000 -0.00195 -0.00050 2.06625 R13 2.07404 -0.00004 0.00000 -0.00091 -0.00091 2.07314 R14 2.91826 0.00026 0.00000 0.00142 0.00207 2.92033 R15 4.76889 -0.00037 0.00000 -0.20452 -0.20312 4.56577 R16 2.06251 0.00196 0.00000 0.00176 0.00114 2.06365 R17 2.07841 0.00010 0.00000 0.00017 0.00017 2.07858 R18 7.69385 -0.00077 0.00000 -0.19779 -0.19870 7.49515 R19 2.03811 -0.00003 0.00000 -0.00034 -0.00034 2.03777 R20 2.62229 -0.00017 0.00000 0.00040 0.00068 2.62296 R21 2.67372 -0.00051 0.00000 -0.00391 -0.00460 2.66911 R22 2.03513 0.00003 0.00000 0.00030 0.00030 2.03543 R23 2.62173 -0.00185 0.00000 0.00098 0.00104 2.62277 R24 2.08804 -0.00009 0.00000 -0.00071 -0.00071 2.08734 R25 2.07299 -0.00089 0.00000 0.00054 -0.00016 2.07283 R26 2.69794 -0.00039 0.00000 0.00255 0.00275 2.70069 R27 2.68218 -0.00053 0.00000 0.00066 0.00013 2.68231 A1 2.06784 0.00015 0.00000 -0.00024 -0.00002 2.06783 A2 2.08847 -0.00003 0.00000 0.00028 0.00016 2.08863 A3 2.08930 -0.00009 0.00000 0.00075 0.00072 2.09002 A4 2.11660 0.00008 0.00000 0.00442 0.00480 2.12140 A5 2.08400 0.00001 0.00000 -0.00172 -0.00186 2.08214 A6 1.65443 0.00044 0.00000 0.00481 0.00445 1.65888 A7 2.02561 -0.00006 0.00000 -0.00096 -0.00127 2.02434 A8 1.63563 -0.00011 0.00000 -0.00991 -0.00970 1.62592 A9 1.73936 -0.00043 0.00000 0.00023 0.00061 1.73997 A10 2.03374 0.00020 0.00000 0.00261 0.00278 2.03651 A11 2.08424 0.00001 0.00000 -0.00085 -0.00099 2.08325 A12 1.74223 0.00001 0.00000 -0.00038 -0.00066 1.74157 A13 2.04591 -0.00006 0.00000 -0.00197 -0.00195 2.04396 A14 1.68729 -0.00047 0.00000 -0.00321 -0.00314 1.68415 A15 1.74053 0.00017 0.00000 0.00391 0.00403 1.74455 A16 2.05320 0.00009 0.00000 0.00047 0.00039 2.05358 A17 2.09274 -0.00003 0.00000 0.00034 0.00041 2.09315 A18 2.11631 -0.00005 0.00000 -0.00049 -0.00045 2.11586 A19 1.95027 -0.00022 0.00000 -0.01632 -0.01741 1.93286 A20 1.90855 0.00025 0.00000 0.00825 0.00871 1.91726 A21 1.95348 -0.00039 0.00000 -0.00159 -0.00224 1.95124 A22 1.87049 0.00002 0.00000 0.00839 0.00742 1.87792 A23 1.85692 0.00030 0.00000 -0.00376 -0.00127 1.85565 A24 1.92193 0.00006 0.00000 0.00526 0.00486 1.92678 A25 2.88220 0.00024 0.00000 0.07183 0.07235 2.95455 A26 1.92995 0.00021 0.00000 -0.00213 -0.00193 1.92802 A27 1.94933 -0.00007 0.00000 -0.00231 -0.00244 1.94688 A28 1.87095 -0.00014 0.00000 0.00399 0.00395 1.87491 A29 1.92986 -0.00019 0.00000 -0.00463 -0.00451 1.92536 A30 1.92071 0.00001 0.00000 0.00595 0.00580 1.92651 A31 1.86083 0.00017 0.00000 -0.00032 -0.00038 1.86045 A32 1.68125 -0.00018 0.00000 0.01067 0.01004 1.69129 A33 1.47212 0.00045 0.00000 0.00227 0.00218 1.47430 A34 1.86524 -0.00056 0.00000 0.00345 0.00347 1.86871 A35 1.99748 -0.00045 0.00000 -0.01387 -0.01387 1.98361 A36 2.22023 -0.00020 0.00000 -0.00023 -0.00015 2.22007 A37 2.00298 -0.00021 0.00000 0.00028 0.00019 2.00317 A38 1.86531 0.00068 0.00000 0.00403 0.00407 1.86939 A39 1.80153 0.00018 0.00000 -0.00106 -0.00124 1.80030 A40 1.58592 0.00001 0.00000 0.00731 0.00736 1.59329 A41 1.76088 -0.00009 0.00000 -0.00446 -0.00411 1.75678 A42 2.22816 0.00014 0.00000 0.00160 0.00149 2.22965 A43 1.92657 -0.00024 0.00000 -0.00132 -0.00143 1.92514 A44 2.02413 0.00005 0.00000 -0.00157 -0.00143 2.02270 A45 1.92773 -0.00004 0.00000 0.00101 0.00109 1.92882 A46 1.91207 -0.00019 0.00000 0.00238 0.00261 1.91468 A47 1.92185 0.00007 0.00000 0.00104 0.00090 1.92275 A48 1.88615 0.00026 0.00000 0.00076 0.00078 1.88693 A49 1.94990 -0.00067 0.00000 -0.00710 -0.00742 1.94248 A50 1.86450 0.00059 0.00000 0.00211 0.00222 1.86672 A51 0.53448 0.00035 0.00000 0.01657 0.01898 0.55346 A52 1.42653 0.00048 0.00000 0.01748 0.01752 1.44405 A53 1.36435 0.00066 0.00000 0.03795 0.03821 1.40256 A54 1.84080 -0.00002 0.00000 0.00541 0.00472 1.84551 A55 1.84641 -0.00114 0.00000 0.00671 0.00636 1.85278 D1 -0.57432 0.00015 0.00000 0.00820 0.00845 -0.56587 D2 2.93747 0.00007 0.00000 0.00298 0.00351 2.94097 D3 1.12380 0.00030 0.00000 0.00021 0.00054 1.12434 D4 2.85903 0.00005 0.00000 0.00509 0.00506 2.86409 D5 0.08763 -0.00003 0.00000 -0.00013 0.00011 0.08775 D6 -1.72603 0.00021 0.00000 -0.00290 -0.00285 -1.72889 D7 0.12678 0.00005 0.00000 -0.00074 -0.00082 0.12596 D8 -2.79920 -0.00001 0.00000 -0.00233 -0.00252 -2.80171 D9 2.97647 0.00015 0.00000 0.00229 0.00248 2.97895 D10 0.05050 0.00010 0.00000 0.00070 0.00078 0.05128 D11 2.31149 -0.00016 0.00000 -0.02840 -0.02645 2.28504 D12 -1.90374 -0.00012 0.00000 -0.02272 -0.02246 -1.92620 D13 0.23080 -0.00013 0.00000 -0.01135 -0.01166 0.21914 D14 -1.18859 -0.00007 0.00000 -0.02355 -0.02183 -1.21042 D15 0.87937 -0.00002 0.00000 -0.01787 -0.01785 0.86153 D16 3.01391 -0.00003 0.00000 -0.00650 -0.00705 3.00687 D17 0.60288 -0.00063 0.00000 -0.02857 -0.02634 0.57655 D18 2.67084 -0.00058 0.00000 -0.02289 -0.02235 2.64849 D19 -1.47780 -0.00059 0.00000 -0.01152 -0.01155 -1.48935 D20 -1.33688 0.00001 0.00000 0.00963 0.00969 -1.32719 D21 0.91714 0.00020 0.00000 0.01339 0.01332 0.93046 D22 2.95354 0.00024 0.00000 0.01291 0.01301 2.96655 D23 0.78953 0.00014 0.00000 0.01335 0.01375 0.80328 D24 3.04355 0.00032 0.00000 0.01711 0.01738 3.06093 D25 -1.20324 0.00036 0.00000 0.01663 0.01707 -1.18617 D26 2.83561 -0.00002 0.00000 0.01017 0.01038 2.84599 D27 -1.19355 0.00016 0.00000 0.01394 0.01401 -1.17954 D28 0.84285 0.00020 0.00000 0.01345 0.01370 0.85655 D29 0.63104 -0.00027 0.00000 -0.00291 -0.00310 0.62794 D30 -2.72925 -0.00021 0.00000 -0.00119 -0.00127 -2.73052 D31 -3.02944 0.00000 0.00000 -0.00389 -0.00397 -3.03341 D32 -0.10654 0.00006 0.00000 -0.00216 -0.00214 -0.10868 D33 -1.15978 0.00021 0.00000 0.00025 0.00009 -1.15969 D34 1.76312 0.00027 0.00000 0.00198 0.00192 1.76504 D35 -0.91828 0.00026 0.00000 -0.00023 -0.00014 -0.91842 D36 -3.07536 0.00040 0.00000 0.00895 0.00879 -3.06656 D37 1.17555 0.00032 0.00000 0.00820 0.00822 1.18378 D38 2.73055 -0.00002 0.00000 0.00042 0.00047 2.73102 D39 0.57348 0.00012 0.00000 0.00961 0.00940 0.58288 D40 -1.45880 0.00004 0.00000 0.00886 0.00883 -1.44997 D41 0.90558 0.00007 0.00000 -0.00177 -0.00192 0.90366 D42 -1.25149 0.00020 0.00000 0.00741 0.00701 -1.24448 D43 2.99941 0.00012 0.00000 0.00666 0.00644 3.00586 D44 -1.57159 0.00000 0.00000 0.00712 0.00728 -1.56431 D45 0.64897 -0.00013 0.00000 0.00794 0.00817 0.65714 D46 2.71027 0.00008 0.00000 0.00717 0.00745 2.71772 D47 2.64404 -0.00008 0.00000 0.00533 0.00536 2.64940 D48 -1.41859 -0.00021 0.00000 0.00615 0.00625 -1.41234 D49 0.64272 -0.00001 0.00000 0.00538 0.00553 0.64824 D50 0.56422 0.00007 0.00000 0.00732 0.00728 0.57150 D51 2.78477 -0.00006 0.00000 0.00814 0.00818 2.79295 D52 -1.43711 0.00014 0.00000 0.00737 0.00745 -1.42965 D53 -0.36517 -0.00046 0.00000 0.07110 0.07134 -0.29384 D54 -2.45567 -0.00065 0.00000 0.06519 0.06621 -2.38946 D55 1.77176 -0.00088 0.00000 0.05684 0.05751 1.82928 D56 0.46326 -0.00020 0.00000 0.00626 0.00623 0.46949 D57 2.63152 -0.00027 0.00000 -0.00150 -0.00142 2.63010 D58 -1.60046 -0.00017 0.00000 -0.00105 -0.00108 -1.60154 D59 -1.67164 0.00011 0.00000 0.02987 0.02979 -1.64185 D60 0.49662 0.00004 0.00000 0.02211 0.02214 0.51876 D61 2.54783 0.00014 0.00000 0.02256 0.02248 2.57030 D62 2.59015 -0.00011 0.00000 0.01939 0.01926 2.60941 D63 -1.52478 -0.00017 0.00000 0.01163 0.01161 -1.51316 D64 0.52643 -0.00008 0.00000 0.01208 0.01195 0.53838 D65 -1.89864 0.00052 0.00000 -0.09975 -0.09936 -1.99800 D66 -0.48977 0.00106 0.00000 -0.05246 -0.05257 -0.54234 D67 1.59549 0.00020 0.00000 0.01830 0.01811 1.61360 D68 -0.56163 0.00011 0.00000 0.02607 0.02558 -0.53605 D69 -2.64928 0.00010 0.00000 0.02167 0.02133 -2.62795 D70 0.55137 -0.00033 0.00000 -0.05842 -0.05780 0.49356 D71 -1.08493 -0.00004 0.00000 -0.02310 -0.02325 -1.10818 D72 0.37627 -0.00017 0.00000 -0.00978 -0.00984 0.36642 D73 -1.39687 -0.00038 0.00000 -0.01922 -0.01917 -1.41604 D74 2.24584 -0.00027 0.00000 -0.01576 -0.01554 2.23029 D75 2.04824 -0.00009 0.00000 -0.00415 -0.00427 2.04397 D76 0.27510 -0.00031 0.00000 -0.01359 -0.01360 0.26150 D77 -2.36537 -0.00019 0.00000 -0.01013 -0.00997 -2.37535 D78 -1.76963 0.00030 0.00000 0.00247 0.00239 -1.76724 D79 2.74042 0.00008 0.00000 -0.00697 -0.00694 2.73348 D80 0.09994 0.00019 0.00000 -0.00351 -0.00331 0.09663 D81 -2.36026 0.00031 0.00000 0.02704 0.02684 -2.33341 D82 2.26148 0.00010 0.00000 0.03115 0.03110 2.29258 D83 -0.29900 -0.00019 0.00000 0.02593 0.02577 -0.27322 D84 2.03538 0.00011 0.00000 -0.02418 -0.02440 2.01098 D85 0.13892 0.00003 0.00000 -0.02053 -0.02069 0.11822 D86 -2.56590 0.00008 0.00000 -0.01851 -0.01847 -2.58437 D87 -3.12984 -0.00037 0.00000 -0.00639 -0.00761 -3.13746 D88 -2.59042 -0.00004 0.00000 0.01024 0.01113 -2.57929 D89 1.06197 -0.00027 0.00000 -0.01035 -0.01193 1.05004 D90 1.60138 0.00005 0.00000 0.00627 0.00682 1.60821 D91 -0.98429 -0.00077 0.00000 -0.00932 -0.01087 -0.99517 D92 -0.44488 -0.00045 0.00000 0.00730 0.00787 -0.43700 D93 1.75762 -0.00004 0.00000 0.04094 0.04093 1.79856 D94 -2.42435 -0.00005 0.00000 0.04402 0.04426 -2.38009 D95 -0.32374 -0.00037 0.00000 0.03719 0.03714 -0.28661 D96 -1.68940 0.00005 0.00000 -0.04414 -0.04419 -1.73359 D97 2.44489 0.00051 0.00000 -0.04123 -0.04107 2.40382 D98 0.38562 0.00020 0.00000 -0.03949 -0.03926 0.34636 Item Value Threshold Converged? Maximum Force 0.001865 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.136317 0.001800 NO RMS Displacement 0.022033 0.001200 NO Predicted change in Energy=-1.503493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157741 1.180531 0.029312 2 6 0 0.761712 1.737221 0.906814 3 6 0 0.593724 -0.972787 0.753847 4 6 0 -0.190885 -0.221806 -0.109061 5 1 0 -0.636022 1.808729 -0.720141 6 1 0 -0.651562 -0.669917 -0.986998 7 6 0 1.185239 1.019105 2.172453 8 1 0 2.274778 1.004306 2.263223 9 1 0 0.786453 1.543622 3.049600 10 6 0 0.729191 -0.457443 2.174445 11 1 0 1.421932 -1.067419 2.758039 12 1 0 -0.255536 -0.553570 2.654999 13 1 0 0.668680 -2.048954 0.607218 14 1 0 0.932159 2.812458 0.888594 15 6 0 2.697962 -0.323717 0.038003 16 1 0 2.608275 -1.154840 -0.643178 17 6 0 2.624109 1.027202 -0.272055 18 1 0 2.252342 1.476559 -1.177604 19 6 0 4.447572 0.737175 1.006921 20 1 0 5.376144 0.603795 0.423791 21 1 0 4.678021 1.075297 2.024635 22 8 0 3.626127 1.727580 0.385002 23 8 0 3.701194 -0.470074 1.021403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387555 0.000000 3 C 2.392996 2.719515 0.000000 4 C 1.409537 2.403587 1.387153 0.000000 5 H 1.088606 2.146102 3.379607 2.166711 0.000000 6 H 2.168156 3.373156 2.161714 1.088026 2.493018 7 C 2.534306 1.515555 2.515942 2.939197 3.508218 8 H 3.307350 2.160180 3.002175 3.634635 4.245034 9 H 3.185197 2.151656 3.411735 3.748208 4.037903 10 C 2.840987 2.534659 1.517244 2.473149 3.921475 11 H 3.872286 3.424752 2.170638 3.396542 4.960356 12 H 3.148159 3.055923 2.123997 2.784649 4.137244 13 H 3.383270 3.799149 1.088693 2.142516 4.283204 14 H 2.142297 1.088815 3.802732 3.385749 2.460628 15 C 3.227674 2.958271 2.315500 2.894383 4.029585 16 H 3.681989 3.765141 2.458299 2.998521 4.394784 17 C 2.802325 2.315682 3.029009 3.083955 3.382310 18 H 2.711601 2.575795 3.532820 3.161580 2.943171 19 C 4.728762 3.820429 4.223761 4.866245 5.474842 20 H 5.577825 4.776082 5.046394 5.653084 6.237515 21 H 5.232303 4.126154 4.742470 5.471871 6.025842 22 O 3.839719 2.911573 4.077192 4.314369 4.403844 23 O 4.312786 3.677749 3.159220 4.060525 5.199746 6 7 8 9 10 6 H 0.000000 7 C 4.026011 0.000000 8 H 4.682993 1.093414 0.000000 9 H 4.823045 1.097057 1.767586 0.000000 10 C 3.456349 1.545373 2.129185 2.184819 0.000000 11 H 4.299149 2.180027 2.294391 2.703030 1.092036 12 H 3.665312 2.186776 2.997157 2.374798 1.099936 13 H 2.487228 3.482783 3.826787 4.345768 2.234451 14 H 4.260628 2.220013 2.638493 2.510204 3.519497 15 C 3.519913 2.940643 2.625707 4.026232 2.908321 16 H 3.313592 3.831299 3.635973 4.923143 3.457791 17 C 3.757842 2.836553 2.559335 3.831065 3.432237 18 H 3.616124 3.545540 3.473157 4.474660 4.158917 19 C 5.653033 3.475740 2.524022 4.269272 4.076344 20 H 6.320277 4.560043 3.628002 5.370607 5.077912 21 H 6.365544 3.496360 2.416101 4.051442 4.238513 22 O 5.092052 3.107227 2.424250 3.898420 4.045821 23 O 4.797926 3.142070 2.398036 4.082189 3.187863 11 12 13 14 15 11 H 0.000000 12 H 1.757429 0.000000 13 H 2.481296 2.698843 0.000000 14 H 4.334529 3.982581 4.876670 0.000000 15 C 3.095148 3.952803 2.723680 3.698264 0.000000 16 H 3.603239 4.409184 2.474865 4.571120 1.078339 17 C 3.874808 4.399868 3.749608 2.719731 1.388011 18 H 4.759274 5.009962 4.257090 2.792253 2.217492 19 C 3.934141 5.147951 4.711931 4.083984 2.263941 20 H 4.886457 6.167139 5.406565 4.984299 2.860379 21 H 3.966261 5.233598 5.276820 4.282499 3.134419 22 O 4.278060 5.042206 4.801883 2.947546 2.278095 23 O 2.927074 4.281509 3.443915 4.296534 1.412434 16 17 18 19 20 16 H 0.000000 17 C 2.213434 0.000000 18 H 2.708608 1.077103 0.000000 19 C 3.112163 2.246088 3.184002 0.000000 20 H 3.448524 2.870048 3.617226 1.104572 0.000000 21 H 4.046552 3.081502 4.037235 1.096893 1.808976 22 O 3.225139 1.387910 2.095718 1.429145 2.080134 23 O 2.105756 2.252772 3.274780 1.419415 2.077449 21 22 23 21 H 0.000000 22 O 2.054349 0.000000 23 O 2.085386 2.289175 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 1.925677 -1.200113 -0.270721 2 6 0 0.953574 -1.221663 0.719158 3 6 0 1.453058 1.128476 -0.554863 4 6 0 2.130167 -0.002848 -0.985936 5 1 0 2.315122 -2.137512 -0.664013 6 1 0 2.633622 -0.025779 -1.950202 7 6 0 0.634827 0.008887 1.544419 8 1 0 -0.443578 0.187086 1.573425 9 1 0 0.974788 -0.136894 2.577235 10 6 0 1.269558 1.283217 0.943274 11 1 0 0.663361 2.158855 1.184783 12 1 0 2.263476 1.458922 1.380439 13 1 0 1.509955 2.041783 -1.144682 14 1 0 0.651593 -2.175508 1.148698 15 6 0 -0.722382 0.486270 -1.020239 16 1 0 -0.537799 0.933831 -1.983792 17 6 0 -0.818934 -0.867241 -0.728247 18 1 0 -0.514713 -1.697768 -1.342923 19 6 0 -2.579528 0.146863 0.229257 20 1 0 -3.490456 0.127347 -0.395170 21 1 0 -2.839529 0.301112 1.283668 22 8 0 -1.892945 -1.101697 0.118997 23 8 0 -1.689798 1.150876 -0.234508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9690115 0.9937148 0.9243737 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 650.2295225282 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= 0.999994 -0.000797 0.003013 -0.001347 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.480627564 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100977 0.000306318 -0.000179945 2 6 -0.002520328 0.001394211 0.000536725 3 6 -0.005700264 -0.001828295 0.002136155 4 6 0.000083904 -0.000324740 -0.000038656 5 1 0.000008539 -0.000034518 -0.000041847 6 1 -0.000015110 -0.000044905 0.000019163 7 6 0.001045735 -0.007196155 -0.001047316 8 1 -0.001203497 0.009399387 0.003113671 9 1 0.000120479 0.000040436 0.000003749 10 6 -0.000065559 0.001554900 -0.001000880 11 1 0.001931448 -0.000628017 0.000314349 12 1 -0.000113476 0.000198880 -0.000186594 13 1 0.000027439 -0.000011826 0.000068952 14 1 0.000121684 0.000017132 -0.000194680 15 6 0.005935941 0.002243204 -0.002266238 16 1 -0.000077266 0.000027072 -0.000037616 17 6 0.002555728 -0.000120525 -0.000034613 18 1 0.000421907 0.000248118 0.000013196 19 6 -0.001082865 0.001474102 -0.000725391 20 1 -0.000188346 0.000437453 -0.000198726 21 1 -0.000602056 -0.004260842 -0.000875224 22 8 -0.000702976 -0.001983789 0.000003787 23 8 0.000119916 -0.000907601 0.000617980 ------------------------------------------------------------------- Cartesian Forces: Max 0.009399387 RMS 0.002056396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004869482 RMS 0.000532527 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 31 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 --- -0.00173 0.00078 0.00426 0.00812 0.01347 Eigenvalues --- 0.01398 0.01428 0.01527 0.01541 0.01633 Eigenvalues --- 0.01877 0.02086 0.02219 0.02328 0.02493 Eigenvalues --- 0.03037 0.03291 0.03372 0.03834 0.04192 Eigenvalues --- 0.04390 0.04601 0.04914 0.05149 0.05282 Eigenvalues --- 0.05751 0.05841 0.06269 0.07128 0.07283 Eigenvalues --- 0.08861 0.09230 0.10710 0.11800 0.11930 Eigenvalues --- 0.12282 0.14803 0.16199 0.17657 0.19569 Eigenvalues --- 0.22872 0.23841 0.26270 0.27326 0.28803 Eigenvalues --- 0.29933 0.31089 0.32100 0.32521 0.32883 Eigenvalues --- 0.34329 0.35281 0.35300 0.35449 0.35473 Eigenvalues --- 0.36070 0.38190 0.38348 0.41090 0.41139 Eigenvalues --- 0.434381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D66 D53 D54 D55 1 0.42456 0.38596 -0.36031 -0.35531 -0.33570 R18 D60 D59 D61 A25 1 -0.33033 -0.13182 -0.12654 -0.12456 -0.10710 RFO step: Lambda0=1.122759738D-03 Lambda=-1.95452452D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01230147 RMS(Int)= 0.02063256 Iteration 2 RMS(Cart)= 0.00590903 RMS(Int)= 0.00327838 Iteration 3 RMS(Cart)= 0.00161825 RMS(Int)= 0.00251597 Iteration 4 RMS(Cart)= 0.00001445 RMS(Int)= 0.00251543 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00251543 Iteration 1 RMS(Cart)= 0.00029683 RMS(Int)= 0.00017104 Iteration 2 RMS(Cart)= 0.00010267 RMS(Int)= 0.00018950 Iteration 3 RMS(Cart)= 0.00003617 RMS(Int)= 0.00020354 Iteration 4 RMS(Cart)= 0.00001276 RMS(Int)= 0.00020921 Iteration 5 RMS(Cart)= 0.00000451 RMS(Int)= 0.00021129 Iteration 6 RMS(Cart)= 0.00000159 RMS(Int)= 0.00021204 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00021230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62210 0.00033 0.00000 0.00087 0.00031 2.62241 R2 2.66364 0.00050 0.00000 -0.00058 -0.00285 2.66078 R3 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R4 2.86398 0.00101 0.00000 -0.00005 0.00093 2.86492 R5 2.05756 0.00004 0.00000 -0.00002 -0.00002 2.05754 R6 4.37601 0.00244 0.00000 0.00000 0.00000 4.37600 R7 2.62134 0.00004 0.00000 0.00036 -0.00097 2.62037 R8 2.86718 0.00001 0.00000 0.00079 0.00220 2.86937 R9 2.05733 0.00001 0.00000 -0.00008 -0.00008 2.05726 R10 4.37566 0.00487 0.00000 0.00000 0.00000 4.37566 R11 2.05607 0.00001 0.00000 0.00001 0.00001 2.05608 R12 2.06625 -0.00078 0.00000 -0.00258 0.00169 2.06794 R13 2.07314 -0.00002 0.00000 -0.00100 -0.00100 2.07214 R14 2.92033 -0.00030 0.00000 -0.00465 -0.00173 2.91860 R15 4.56577 0.00034 0.00000 -0.14716 -0.14292 4.42285 R16 2.06365 0.00175 0.00000 -0.00449 -0.00556 2.05809 R17 2.07858 0.00000 0.00000 0.00013 0.00013 2.07871 R18 7.49515 -0.00068 0.00000 -0.00520 -0.00729 7.48785 R19 2.03777 0.00001 0.00000 -0.00008 -0.00008 2.03769 R20 2.62296 -0.00050 0.00000 0.00063 0.00210 2.62506 R21 2.66911 -0.00046 0.00000 -0.00252 -0.00675 2.66236 R22 2.03543 -0.00005 0.00000 -0.00004 -0.00004 2.03539 R23 2.62277 -0.00185 0.00000 0.00546 0.00616 2.62893 R24 2.08734 -0.00011 0.00000 -0.00069 -0.00069 2.08665 R25 2.07283 -0.00044 0.00000 0.00479 0.00096 2.07379 R26 2.70069 -0.00121 0.00000 0.00590 0.00778 2.70848 R27 2.68231 -0.00026 0.00000 0.00043 -0.00313 2.67917 A1 2.06783 0.00000 0.00000 -0.00035 0.00079 2.06862 A2 2.08863 0.00004 0.00000 -0.00033 -0.00089 2.08774 A3 2.09002 0.00000 0.00000 0.00061 0.00047 2.09049 A4 2.12140 -0.00008 0.00000 0.00258 0.00434 2.12574 A5 2.08214 0.00003 0.00000 -0.00057 -0.00117 2.08097 A6 1.65888 0.00047 0.00000 0.00198 0.00008 1.65896 A7 2.02434 0.00007 0.00000 0.00036 -0.00124 2.02310 A8 1.62592 -0.00029 0.00000 -0.01279 -0.01159 1.61433 A9 1.73997 -0.00025 0.00000 0.00411 0.00623 1.74621 A10 2.03651 0.00009 0.00000 -0.00450 -0.00369 2.03283 A11 2.08325 -0.00006 0.00000 -0.00059 -0.00143 2.08182 A12 1.74157 0.00008 0.00000 -0.00023 -0.00160 1.73997 A13 2.04396 0.00010 0.00000 0.00316 0.00354 2.04750 A14 1.68415 -0.00049 0.00000 0.00476 0.00504 1.68919 A15 1.74455 0.00016 0.00000 -0.00063 -0.00019 1.74436 A16 2.05358 0.00004 0.00000 -0.00180 -0.00213 2.05146 A17 2.09315 0.00002 0.00000 0.00091 0.00121 2.09436 A18 2.11586 -0.00006 0.00000 0.00130 0.00140 2.11726 A19 1.93286 0.00012 0.00000 -0.03019 -0.03465 1.89821 A20 1.91726 0.00001 0.00000 0.01441 0.01675 1.93400 A21 1.95124 -0.00017 0.00000 -0.00378 -0.00677 1.94447 A22 1.87792 -0.00021 0.00000 0.01111 0.00486 1.88277 A23 1.85565 0.00013 0.00000 0.00722 0.02005 1.87571 A24 1.92678 0.00012 0.00000 0.00120 -0.00034 1.92645 A25 2.95455 -0.00037 0.00000 0.08974 0.08671 3.04126 A26 1.92802 0.00048 0.00000 -0.00574 -0.00496 1.92306 A27 1.94688 -0.00009 0.00000 0.00069 -0.00081 1.94607 A28 1.87491 -0.00037 0.00000 0.00163 0.00128 1.87618 A29 1.92536 -0.00016 0.00000 0.00582 0.00773 1.93308 A30 1.92651 -0.00019 0.00000 -0.00226 -0.00342 1.92309 A31 1.86045 0.00031 0.00000 -0.00011 0.00010 1.86055 A32 1.69129 -0.00020 0.00000 -0.02826 -0.02897 1.66231 A33 1.47430 0.00048 0.00000 0.00016 -0.00031 1.47400 A34 1.86871 -0.00045 0.00000 0.00031 0.00029 1.86900 A35 1.98361 -0.00047 0.00000 0.00394 0.00354 1.98715 A36 2.22007 -0.00006 0.00000 -0.00022 0.00037 2.22044 A37 2.00317 -0.00020 0.00000 -0.00375 -0.00468 1.99849 A38 1.86939 0.00048 0.00000 0.00106 0.00190 1.87128 A39 1.80030 0.00030 0.00000 -0.00227 -0.00274 1.79756 A40 1.59329 -0.00013 0.00000 0.00497 0.00480 1.59809 A41 1.75678 -0.00009 0.00000 0.00349 0.00570 1.76248 A42 2.22965 0.00010 0.00000 -0.00192 -0.00255 2.22710 A43 1.92514 -0.00016 0.00000 -0.00013 -0.00088 1.92426 A44 2.02270 0.00002 0.00000 -0.00092 -0.00017 2.02252 A45 1.92882 0.00004 0.00000 -0.00165 -0.00169 1.92712 A46 1.91468 -0.00030 0.00000 0.00309 0.00424 1.91892 A47 1.92275 0.00006 0.00000 -0.00162 -0.00273 1.92002 A48 1.88693 0.00023 0.00000 0.00016 0.00057 1.88750 A49 1.94248 -0.00049 0.00000 0.00084 -0.00078 1.94170 A50 1.86672 0.00048 0.00000 -0.00069 0.00065 1.86737 A51 0.55346 0.00016 0.00000 -0.00175 0.00658 0.56004 A52 1.44405 0.00057 0.00000 -0.00705 -0.00310 1.44094 A53 1.40256 0.00056 0.00000 0.02419 0.02568 1.42824 A54 1.84551 0.00020 0.00000 0.00479 0.00214 1.84766 A55 1.85278 -0.00106 0.00000 0.01039 0.01023 1.86301 D1 -0.56587 0.00023 0.00000 0.00958 0.01095 -0.55492 D2 2.94097 0.00017 0.00000 0.00196 0.00501 2.94598 D3 1.12434 0.00017 0.00000 -0.00391 -0.00206 1.12228 D4 2.86409 0.00010 0.00000 0.00975 0.00943 2.87352 D5 0.08775 0.00004 0.00000 0.00213 0.00349 0.09124 D6 -1.72889 0.00004 0.00000 -0.00374 -0.00358 -1.73247 D7 0.12596 -0.00007 0.00000 0.00750 0.00673 0.13269 D8 -2.80171 -0.00008 0.00000 0.00525 0.00406 -2.79765 D9 2.97895 0.00006 0.00000 0.00717 0.00802 2.98697 D10 0.05128 0.00005 0.00000 0.00492 0.00535 0.05663 D11 2.28504 0.00016 0.00000 -0.04704 -0.03634 2.24870 D12 -1.92620 -0.00002 0.00000 -0.04293 -0.04154 -1.96774 D13 0.21914 0.00003 0.00000 -0.03377 -0.03476 0.18439 D14 -1.21042 0.00022 0.00000 -0.03986 -0.03063 -1.24104 D15 0.86153 0.00004 0.00000 -0.03576 -0.03582 0.82570 D16 3.00687 0.00008 0.00000 -0.02659 -0.02904 2.97783 D17 0.57655 -0.00020 0.00000 -0.04172 -0.02972 0.54682 D18 2.64849 -0.00039 0.00000 -0.03762 -0.03492 2.61357 D19 -1.48935 -0.00034 0.00000 -0.02845 -0.02814 -1.51749 D20 -1.32719 0.00011 0.00000 -0.00208 -0.00153 -1.32873 D21 0.93046 0.00024 0.00000 -0.00300 -0.00328 0.92718 D22 2.96655 0.00021 0.00000 -0.00242 -0.00166 2.96488 D23 0.80328 0.00004 0.00000 -0.00101 0.00129 0.80457 D24 3.06093 0.00017 0.00000 -0.00193 -0.00046 3.06047 D25 -1.18617 0.00015 0.00000 -0.00135 0.00116 -1.18501 D26 2.84599 0.00001 0.00000 -0.00283 -0.00163 2.84436 D27 -1.17954 0.00014 0.00000 -0.00375 -0.00338 -1.18292 D28 0.85655 0.00012 0.00000 -0.00317 -0.00176 0.85478 D29 0.62794 -0.00028 0.00000 -0.00002 -0.00108 0.62686 D30 -2.73052 -0.00026 0.00000 0.00221 0.00160 -2.72892 D31 -3.03341 0.00001 0.00000 -0.00297 -0.00319 -3.03660 D32 -0.10868 0.00003 0.00000 -0.00075 -0.00051 -0.10919 D33 -1.15969 0.00023 0.00000 -0.00409 -0.00495 -1.16464 D34 1.76504 0.00025 0.00000 -0.00187 -0.00227 1.76277 D35 -0.91842 0.00028 0.00000 -0.02591 -0.02461 -0.94303 D36 -3.06656 0.00021 0.00000 -0.02978 -0.03042 -3.09698 D37 1.18378 0.00011 0.00000 -0.03100 -0.03085 1.15292 D38 2.73102 0.00005 0.00000 -0.02195 -0.02109 2.70993 D39 0.58288 -0.00002 0.00000 -0.02582 -0.02690 0.55598 D40 -1.44997 -0.00013 0.00000 -0.02704 -0.02734 -1.47731 D41 0.90366 0.00012 0.00000 -0.02468 -0.02461 0.87905 D42 -1.24448 0.00005 0.00000 -0.02855 -0.03042 -1.27490 D43 3.00586 -0.00005 0.00000 -0.02977 -0.03086 2.97500 D44 -1.56431 0.00006 0.00000 -0.00122 -0.00028 -1.56459 D45 0.65714 0.00009 0.00000 -0.00137 0.00005 0.65719 D46 2.71772 0.00011 0.00000 0.00245 0.00466 2.72238 D47 2.64940 0.00008 0.00000 0.00228 0.00261 2.65201 D48 -1.41234 0.00011 0.00000 0.00214 0.00294 -1.40940 D49 0.64824 0.00013 0.00000 0.00595 0.00755 0.65579 D50 0.57150 0.00007 0.00000 -0.00213 -0.00236 0.56914 D51 2.79295 0.00010 0.00000 -0.00227 -0.00204 2.79091 D52 -1.42965 0.00012 0.00000 0.00154 0.00257 -1.42708 D53 -0.29384 -0.00044 0.00000 0.27859 0.27875 -0.01509 D54 -2.38946 -0.00039 0.00000 0.27181 0.27562 -2.11384 D55 1.82928 -0.00049 0.00000 0.26108 0.26285 2.09212 D56 0.46949 -0.00023 0.00000 0.03876 0.03774 0.50723 D57 2.63010 -0.00013 0.00000 0.03971 0.03862 2.66873 D58 -1.60154 0.00004 0.00000 0.04175 0.04137 -1.56017 D59 -1.64185 -0.00037 0.00000 0.07327 0.07130 -1.57055 D60 0.51876 -0.00027 0.00000 0.07422 0.07219 0.59095 D61 2.57030 -0.00010 0.00000 0.07627 0.07494 2.64524 D62 2.60941 -0.00025 0.00000 0.05546 0.05425 2.66366 D63 -1.51316 -0.00015 0.00000 0.05641 0.05513 -1.45803 D64 0.53838 0.00002 0.00000 0.05846 0.05788 0.59626 D65 -1.99800 0.00049 0.00000 -0.32915 -0.32681 -2.32481 D66 -0.54234 0.00064 0.00000 -0.27184 -0.27316 -0.81550 D67 1.61360 0.00044 0.00000 0.01369 0.01235 1.62595 D68 -0.53605 0.00001 0.00000 0.01642 0.01376 -0.52229 D69 -2.62795 0.00014 0.00000 0.01596 0.01351 -2.61444 D70 0.49356 0.00005 0.00000 -0.06562 -0.05945 0.43411 D71 -1.10818 -0.00010 0.00000 -0.01321 -0.01116 -1.11934 D72 0.36642 -0.00033 0.00000 0.00260 0.00196 0.36839 D73 -1.41604 -0.00045 0.00000 -0.00131 -0.00108 -1.41712 D74 2.23029 -0.00035 0.00000 0.00544 0.00681 2.23710 D75 2.04397 -0.00009 0.00000 0.00298 0.00194 2.04591 D76 0.26150 -0.00020 0.00000 -0.00093 -0.00110 0.26040 D77 -2.37535 -0.00011 0.00000 0.00582 0.00678 -2.36857 D78 -1.76724 0.00021 0.00000 -0.00283 -0.00346 -1.77070 D79 2.73348 0.00010 0.00000 -0.00674 -0.00650 2.72698 D80 0.09663 0.00020 0.00000 0.00000 0.00138 0.09801 D81 -2.33341 0.00044 0.00000 0.02054 0.01872 -2.31469 D82 2.29258 0.00019 0.00000 0.02017 0.01958 2.31216 D83 -0.27322 -0.00008 0.00000 0.02392 0.02241 -0.25081 D84 2.01098 0.00022 0.00000 -0.02577 -0.02645 1.98453 D85 0.11822 -0.00003 0.00000 -0.02478 -0.02569 0.09253 D86 -2.58437 0.00002 0.00000 -0.01856 -0.01810 -2.60247 D87 -3.13746 -0.00036 0.00000 0.00695 0.00227 -3.13518 D88 -2.57929 -0.00025 0.00000 0.00675 0.00939 -2.56991 D89 1.05004 -0.00016 0.00000 0.00405 -0.00226 1.04778 D90 1.60821 -0.00005 0.00000 0.00385 0.00486 1.61306 D91 -0.99517 -0.00060 0.00000 0.00430 -0.00295 -0.99811 D92 -0.43700 -0.00049 0.00000 0.00410 0.00417 -0.43284 D93 1.79856 -0.00002 0.00000 0.04002 0.03981 1.83837 D94 -2.38009 -0.00001 0.00000 0.03994 0.04061 -2.33948 D95 -0.28661 -0.00020 0.00000 0.04065 0.04036 -0.24625 D96 -1.73359 0.00012 0.00000 -0.04238 -0.04259 -1.77618 D97 2.40382 0.00036 0.00000 -0.03972 -0.03799 2.36583 D98 0.34636 0.00007 0.00000 -0.03997 -0.03863 0.30773 Item Value Threshold Converged? Maximum Force 0.001774 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.133039 0.001800 NO RMS Displacement 0.019702 0.001200 NO Predicted change in Energy= 6.242835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161767 1.174910 0.034983 2 6 0 0.759912 1.732793 0.909651 3 6 0 0.595019 -0.974463 0.754876 4 6 0 -0.190821 -0.225548 -0.107885 5 1 0 -0.646811 1.804408 -0.709013 6 1 0 -0.650712 -0.673310 -0.986420 7 6 0 1.207162 1.011404 2.165824 8 1 0 2.301041 0.997015 2.192822 9 1 0 0.855231 1.535615 3.062331 10 6 0 0.723775 -0.455425 2.175995 11 1 0 1.392019 -1.077945 2.769331 12 1 0 -0.269015 -0.524654 2.644601 13 1 0 0.671318 -2.050350 0.607184 14 1 0 0.921702 2.809423 0.896036 15 6 0 2.696411 -0.321845 0.033916 16 1 0 2.606872 -1.154154 -0.645768 17 6 0 2.619442 1.029655 -0.277838 18 1 0 2.245341 1.474728 -1.184516 19 6 0 4.440085 0.743135 1.019381 20 1 0 5.388717 0.614104 0.469179 21 1 0 4.635382 1.080080 2.045354 22 8 0 3.629676 1.731920 0.371472 23 8 0 3.703889 -0.468440 1.007766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387721 0.000000 3 C 2.389723 2.716686 0.000000 4 C 1.408027 2.402992 1.386641 0.000000 5 H 1.088607 2.145710 3.377460 2.165641 0.000000 6 H 2.167545 3.372577 2.162094 1.088032 2.493202 7 C 2.537949 1.516049 2.511805 2.941795 3.511518 8 H 3.279228 2.136112 2.977403 3.605175 4.214541 9 H 3.213911 2.163792 3.419437 3.774412 4.068343 10 C 2.833038 2.528483 1.518407 2.470918 3.912623 11 H 3.868626 3.429026 2.168859 3.392689 4.956174 12 H 3.116108 3.027344 2.126016 2.769795 4.100486 13 H 3.379904 3.796249 1.088654 2.141147 4.281238 14 H 2.141716 1.088804 3.800584 3.384762 2.458957 15 C 3.226369 2.956091 2.315500 2.892315 4.031132 16 H 3.681484 3.763649 2.457976 2.996450 4.398129 17 C 2.802513 2.315682 3.030062 3.082530 3.384458 18 H 2.715003 2.580433 3.533177 3.159898 2.949463 19 C 4.725729 3.812498 4.219555 4.863575 5.476327 20 H 5.595615 4.782397 5.058133 5.671795 6.263589 21 H 5.202233 4.090859 4.712857 5.443651 6.001062 22 O 3.846885 2.919792 4.084195 4.319451 4.411467 23 O 4.311636 3.677234 3.159918 4.058625 5.200169 6 7 8 9 10 6 H 0.000000 7 C 4.028225 0.000000 8 H 4.648700 1.094306 0.000000 9 H 4.851762 1.096529 1.771016 0.000000 10 C 3.455077 1.544459 2.144209 2.183371 0.000000 11 H 4.294432 2.182607 2.337551 2.684154 1.089096 12 H 3.654054 2.183529 3.020723 2.383933 1.100007 13 H 2.486679 3.477186 3.802194 4.349794 2.237790 14 H 4.259760 2.219622 2.620887 2.513929 3.512363 15 C 3.516794 2.922404 2.560583 4.001424 2.915071 16 H 3.310454 3.814954 3.574725 4.904396 3.463614 17 C 3.754475 2.822472 2.491306 3.811189 3.438068 18 H 3.611154 3.537975 3.411411 4.468984 4.163375 19 C 5.652058 3.440653 2.452943 4.201529 4.072501 20 H 6.344360 4.530105 3.556868 5.303406 5.081220 21 H 6.341042 3.431023 2.340469 3.940976 4.204226 22 O 5.094185 3.099583 2.371218 3.869987 4.060178 23 O 4.793881 3.124849 2.349447 4.043801 3.200939 11 12 13 14 15 11 H 0.000000 12 H 1.755198 0.000000 13 H 2.477874 2.713493 0.000000 14 H 4.340744 3.948589 4.874784 0.000000 15 C 3.123399 3.956079 2.723484 3.701037 0.000000 16 H 3.625545 4.415147 2.473747 4.574592 1.078298 17 C 3.903048 4.393143 3.750317 2.725412 1.389124 18 H 4.783013 4.998165 4.256044 2.803948 2.217141 19 C 3.958455 5.140452 4.709253 4.082129 2.268419 20 H 4.911958 6.167589 5.419614 4.995583 2.883395 21 H 3.962401 5.194938 5.251831 4.254759 3.125842 22 O 4.318817 5.045694 4.807599 2.961301 2.280982 23 O 2.969739 4.297249 3.443746 4.300864 1.408860 16 17 18 19 20 16 H 0.000000 17 C 2.214622 0.000000 18 H 2.707762 1.077083 0.000000 19 C 3.119791 2.253799 3.195198 0.000000 20 H 3.479727 2.898206 3.654612 1.104207 0.000000 21 H 4.043364 3.076325 4.037339 1.097403 1.808031 22 O 3.226504 1.391170 2.098483 1.433263 2.086452 23 O 2.099482 2.252352 3.272517 1.417757 2.073795 21 22 23 21 H 0.000000 22 O 2.058694 0.000000 23 O 2.083791 2.291716 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 1.927409 -1.199852 -0.258033 2 6 0 0.951031 -1.216540 0.727958 3 6 0 1.457144 1.124314 -0.554473 4 6 0 2.132810 -0.009053 -0.980769 5 1 0 2.321092 -2.139623 -0.641320 6 1 0 2.637133 -0.037702 -1.944434 7 6 0 0.611601 0.019831 1.537018 8 1 0 -0.471254 0.174585 1.505678 9 1 0 0.902937 -0.109090 2.586246 10 6 0 1.277585 1.281349 0.945079 11 1 0 0.699813 2.172349 1.186797 12 1 0 2.275727 1.425248 1.384420 13 1 0 1.516749 2.034681 -1.148481 14 1 0 0.653582 -2.168097 1.165630 15 6 0 -0.717212 0.481811 -1.024480 16 1 0 -0.529367 0.926893 -1.988504 17 6 0 -0.815749 -0.871894 -0.728781 18 1 0 -0.510279 -1.702619 -1.342533 19 6 0 -2.572231 0.155849 0.239789 20 1 0 -3.502187 0.149548 -0.355539 21 1 0 -2.798569 0.315270 1.301698 22 8 0 -1.900550 -1.103691 0.110761 23 8 0 -1.688162 1.149150 -0.251950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9724875 0.9942209 0.9251313 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 650.5206542134 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= 0.999996 0.002073 0.001411 0.000943 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.479662059 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534818 0.001334936 -0.000391562 2 6 -0.003845525 0.002184123 0.001134804 3 6 -0.005693300 -0.002398182 0.002545491 4 6 -0.000122755 -0.000644931 -0.000469941 5 1 0.000043763 -0.000004627 -0.000096040 6 1 -0.000029104 -0.000054473 0.000020763 7 6 0.002126245 -0.006706781 -0.002991078 8 1 -0.003006334 0.006961224 0.007050343 9 1 -0.000290506 0.000764544 -0.000464356 10 6 0.000457719 0.002894780 -0.002444953 11 1 0.003568011 -0.001247382 0.001568095 12 1 -0.000074847 0.000309360 -0.000196280 13 1 0.000118136 -0.000054829 0.000312941 14 1 0.000328914 0.000044837 -0.000464739 15 6 0.005511493 0.003095892 -0.003446233 16 1 -0.000331903 0.000191939 -0.000229436 17 6 0.004206597 -0.000272046 0.000119868 18 1 0.000595302 0.000530554 0.000086057 19 6 -0.001378511 0.002643370 -0.001870496 20 1 -0.000279655 0.001090553 -0.000509987 21 1 -0.000519445 -0.003976061 -0.001099810 22 8 -0.001385099 -0.004406129 -0.000023001 23 8 0.000535622 -0.002280672 0.001859548 ------------------------------------------------------------------- Cartesian Forces: Max 0.007050343 RMS 0.002403970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004702442 RMS 0.000776900 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 32 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 --- -0.00574 -0.00011 0.00424 0.00812 0.01353 Eigenvalues --- 0.01400 0.01415 0.01530 0.01611 0.01655 Eigenvalues --- 0.01895 0.02100 0.02289 0.02359 0.02573 Eigenvalues --- 0.03050 0.03299 0.03414 0.03834 0.04243 Eigenvalues --- 0.04383 0.04609 0.04894 0.05168 0.05280 Eigenvalues --- 0.05759 0.05846 0.06330 0.07118 0.07282 Eigenvalues --- 0.08853 0.09223 0.10610 0.11796 0.11903 Eigenvalues --- 0.12268 0.14747 0.16232 0.17605 0.19671 Eigenvalues --- 0.22780 0.23803 0.26273 0.27256 0.28846 Eigenvalues --- 0.30005 0.31304 0.32108 0.32529 0.32888 Eigenvalues --- 0.34350 0.35276 0.35300 0.35443 0.35473 Eigenvalues --- 0.36048 0.38191 0.38347 0.41072 0.41147 Eigenvalues --- 0.434251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A53 D96 D98 1 0.69456 0.44557 -0.13011 0.11557 0.11364 D94 D93 D97 D82 A52 1 -0.11319 -0.11315 0.10753 -0.10733 -0.09905 RFO step: Lambda0=5.934509058D-04 Lambda=-1.66451691D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.02476385 RMS(Int)= 0.04939917 Iteration 2 RMS(Cart)= 0.00638620 RMS(Int)= 0.01712018 Iteration 3 RMS(Cart)= 0.00286657 RMS(Int)= 0.00438877 Iteration 4 RMS(Cart)= 0.00040238 RMS(Int)= 0.00437416 Iteration 5 RMS(Cart)= 0.00000215 RMS(Int)= 0.00437416 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00437416 Iteration 1 RMS(Cart)= 0.00053949 RMS(Int)= 0.00030138 Iteration 2 RMS(Cart)= 0.00017995 RMS(Int)= 0.00033368 Iteration 3 RMS(Cart)= 0.00006351 RMS(Int)= 0.00035829 Iteration 4 RMS(Cart)= 0.00002253 RMS(Int)= 0.00036829 Iteration 5 RMS(Cart)= 0.00000800 RMS(Int)= 0.00037198 Iteration 6 RMS(Cart)= 0.00000284 RMS(Int)= 0.00037331 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00037379 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.00037395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62241 0.00047 0.00000 0.00030 -0.00066 2.62175 R2 2.66078 0.00129 0.00000 0.00434 0.00063 2.66142 R3 2.05717 0.00004 0.00000 0.00001 0.00001 2.05718 R4 2.86492 0.00168 0.00000 0.00051 0.00135 2.86627 R5 2.05754 0.00010 0.00000 0.00000 0.00000 2.05754 R6 4.37600 0.00336 0.00000 0.00000 0.00000 4.37600 R7 2.62037 0.00085 0.00000 0.00114 -0.00095 2.61942 R8 2.86937 0.00023 0.00000 -0.00405 -0.00221 2.86716 R9 2.05726 0.00002 0.00000 0.00008 0.00008 2.05734 R10 4.37566 0.00470 0.00000 0.00000 0.00000 4.37566 R11 2.05608 0.00002 0.00000 -0.00002 -0.00002 2.05606 R12 2.06794 -0.00185 0.00000 -0.00312 0.00336 2.07130 R13 2.07214 0.00008 0.00000 0.00096 0.00096 2.07310 R14 2.91860 -0.00078 0.00000 0.00063 0.00565 2.92425 R15 4.42285 0.00113 0.00000 0.21981 0.22581 4.64866 R16 2.05809 0.00378 0.00000 0.00826 0.00520 2.06329 R17 2.07871 -0.00004 0.00000 -0.00020 -0.00020 2.07851 R18 7.48785 -0.00143 0.00000 0.10792 0.10319 7.59105 R19 2.03769 0.00002 0.00000 0.00024 0.00024 2.03792 R20 2.62506 -0.00093 0.00000 -0.00260 -0.00041 2.62466 R21 2.66236 0.00057 0.00000 0.01089 0.00462 2.66698 R22 2.03539 -0.00006 0.00000 -0.00005 -0.00005 2.03534 R23 2.62893 -0.00355 0.00000 -0.00983 -0.00726 2.62167 R24 2.08665 -0.00011 0.00000 0.00102 0.00102 2.08767 R25 2.07379 0.00024 0.00000 -0.00144 -0.00640 2.06739 R26 2.70848 -0.00262 0.00000 -0.01123 -0.00683 2.70164 R27 2.67917 0.00037 0.00000 0.00402 -0.00124 2.67793 A1 2.06862 -0.00035 0.00000 -0.00059 0.00109 2.06971 A2 2.08774 0.00022 0.00000 0.00079 -0.00006 2.08768 A3 2.09049 0.00015 0.00000 -0.00102 -0.00112 2.08936 A4 2.12574 0.00002 0.00000 -0.00540 -0.00234 2.12340 A5 2.08097 -0.00007 0.00000 0.00189 0.00090 2.08187 A6 1.65896 0.00044 0.00000 -0.00217 -0.00434 1.65462 A7 2.02310 0.00010 0.00000 0.00233 -0.00038 2.02272 A8 1.61433 -0.00046 0.00000 0.01283 0.01372 1.62804 A9 1.74621 -0.00014 0.00000 -0.00756 -0.00414 1.74206 A10 2.03283 -0.00002 0.00000 0.00291 0.00488 2.03771 A11 2.08182 0.00001 0.00000 0.00139 -0.00016 2.08166 A12 1.73997 0.00002 0.00000 0.00272 0.00102 1.74099 A13 2.04750 0.00015 0.00000 -0.00288 -0.00256 2.04494 A14 1.68919 -0.00043 0.00000 -0.00611 -0.00655 1.68264 A15 1.74436 0.00012 0.00000 0.00044 0.00117 1.74553 A16 2.05146 0.00017 0.00000 0.00189 0.00136 2.05282 A17 2.09436 -0.00001 0.00000 -0.00120 -0.00076 2.09361 A18 2.11726 -0.00016 0.00000 -0.00116 -0.00096 2.11630 A19 1.89821 0.00078 0.00000 0.04445 0.03199 1.93020 A20 1.93400 -0.00061 0.00000 -0.01830 -0.01370 1.92030 A21 1.94447 0.00002 0.00000 0.00657 0.00244 1.94691 A22 1.88277 -0.00034 0.00000 -0.00401 -0.01244 1.87033 A23 1.87571 -0.00042 0.00000 -0.03031 -0.00633 1.86938 A24 1.92645 0.00057 0.00000 0.00174 -0.00183 1.92462 A25 3.04126 -0.00157 0.00000 -0.11236 -0.10521 2.93605 A26 1.92306 0.00065 0.00000 0.00630 0.00709 1.93015 A27 1.94607 0.00010 0.00000 -0.00155 -0.00418 1.94190 A28 1.87618 -0.00061 0.00000 -0.00149 -0.00125 1.87493 A29 1.93308 -0.00022 0.00000 -0.00769 -0.00388 1.92920 A30 1.92309 -0.00035 0.00000 0.00291 0.00089 1.92398 A31 1.86055 0.00039 0.00000 0.00159 0.00121 1.86176 A32 1.66231 -0.00056 0.00000 0.02443 0.02412 1.68643 A33 1.47400 0.00057 0.00000 -0.00034 -0.00142 1.47257 A34 1.86900 -0.00033 0.00000 -0.00198 -0.00169 1.86731 A35 1.98715 -0.00084 0.00000 0.00270 0.00213 1.98928 A36 2.22044 -0.00013 0.00000 -0.00029 0.00054 2.22099 A37 1.99849 -0.00017 0.00000 0.00519 0.00374 2.00222 A38 1.87128 0.00058 0.00000 -0.00437 -0.00301 1.86827 A39 1.79756 0.00047 0.00000 0.00255 0.00148 1.79904 A40 1.59809 -0.00027 0.00000 -0.00642 -0.00678 1.59131 A41 1.76248 -0.00021 0.00000 -0.00804 -0.00346 1.75902 A42 2.22710 0.00028 0.00000 0.00271 0.00154 2.22864 A43 1.92426 -0.00025 0.00000 0.00261 0.00109 1.92535 A44 2.02252 -0.00003 0.00000 0.00027 0.00168 2.02420 A45 1.92712 0.00011 0.00000 0.00169 0.00135 1.92847 A46 1.91892 -0.00069 0.00000 -0.00612 -0.00383 1.91509 A47 1.92002 0.00036 0.00000 0.00257 0.00068 1.92070 A48 1.88750 0.00051 0.00000 -0.00217 -0.00049 1.88701 A49 1.94170 -0.00077 0.00000 0.00449 0.00180 1.94350 A50 1.86737 0.00048 0.00000 -0.00079 0.00032 1.86769 A51 0.56004 0.00008 0.00000 -0.02521 -0.00873 0.55131 A52 1.44094 0.00091 0.00000 -0.01324 -0.01012 1.43082 A53 1.42824 0.00074 0.00000 -0.04984 -0.04813 1.38012 A54 1.84766 0.00111 0.00000 -0.00391 -0.00821 1.83944 A55 1.86301 -0.00198 0.00000 -0.01507 -0.01502 1.84799 D1 -0.55492 0.00029 0.00000 -0.01194 -0.00936 -0.56428 D2 2.94598 0.00011 0.00000 -0.00863 -0.00345 2.94254 D3 1.12228 0.00002 0.00000 0.00108 0.00380 1.12607 D4 2.87352 0.00016 0.00000 -0.00862 -0.00881 2.86471 D5 0.09124 -0.00001 0.00000 -0.00531 -0.00290 0.08834 D6 -1.73247 -0.00010 0.00000 0.00440 0.00435 -1.72812 D7 0.13269 -0.00023 0.00000 -0.00541 -0.00661 0.12608 D8 -2.79765 -0.00021 0.00000 -0.00285 -0.00466 -2.80231 D9 2.98697 -0.00009 0.00000 -0.00843 -0.00698 2.97999 D10 0.05663 -0.00007 0.00000 -0.00587 -0.00503 0.05160 D11 2.24870 0.00027 0.00000 0.02904 0.04682 2.29551 D12 -1.96774 -0.00003 0.00000 0.04068 0.04293 -1.92481 D13 0.18439 0.00029 0.00000 0.03445 0.03255 0.21693 D14 -1.24104 0.00041 0.00000 0.02581 0.04136 -1.19969 D15 0.82570 0.00011 0.00000 0.03745 0.03747 0.86317 D16 2.97783 0.00042 0.00000 0.03122 0.02709 3.00492 D17 0.54682 0.00004 0.00000 0.02419 0.04362 0.59044 D18 2.61357 -0.00027 0.00000 0.03583 0.03973 2.65330 D19 -1.51749 0.00005 0.00000 0.02959 0.02935 -1.48814 D20 -1.32873 0.00000 0.00000 -0.00539 -0.00412 -1.33285 D21 0.92718 0.00031 0.00000 -0.00403 -0.00434 0.92284 D22 2.96488 0.00019 0.00000 -0.00627 -0.00459 2.96030 D23 0.80457 0.00001 0.00000 -0.00939 -0.00515 0.79942 D24 3.06047 0.00032 0.00000 -0.00802 -0.00536 3.05511 D25 -1.18501 0.00019 0.00000 -0.01027 -0.00561 -1.19062 D26 2.84436 -0.00001 0.00000 -0.00521 -0.00309 2.84127 D27 -1.18292 0.00030 0.00000 -0.00385 -0.00331 -1.18623 D28 0.85478 0.00018 0.00000 -0.00609 -0.00356 0.85123 D29 0.62686 -0.00034 0.00000 0.00091 -0.00091 0.62595 D30 -2.72892 -0.00033 0.00000 -0.00168 -0.00286 -2.73177 D31 -3.03660 0.00000 0.00000 0.00288 0.00269 -3.03391 D32 -0.10919 0.00000 0.00000 0.00029 0.00074 -0.10845 D33 -1.16464 0.00015 0.00000 0.00563 0.00469 -1.15996 D34 1.76277 0.00015 0.00000 0.00304 0.00274 1.76551 D35 -0.94303 0.00048 0.00000 0.02279 0.02535 -0.91769 D36 -3.09698 0.00022 0.00000 0.02923 0.02821 -3.06877 D37 1.15292 0.00006 0.00000 0.02905 0.02977 1.18269 D38 2.70993 0.00020 0.00000 0.01959 0.02115 2.73108 D39 0.55598 -0.00006 0.00000 0.02604 0.02401 0.57999 D40 -1.47731 -0.00022 0.00000 0.02586 0.02558 -1.45173 D41 0.87905 0.00027 0.00000 0.02330 0.02414 0.90319 D42 -1.27490 0.00001 0.00000 0.02974 0.02701 -1.24790 D43 2.97500 -0.00016 0.00000 0.02956 0.02857 3.00357 D44 -1.56459 0.00021 0.00000 -0.00675 -0.00515 -1.56974 D45 0.65719 0.00022 0.00000 -0.00739 -0.00521 0.65198 D46 2.72238 0.00022 0.00000 -0.01254 -0.00882 2.71355 D47 2.65201 0.00034 0.00000 -0.00882 -0.00877 2.64325 D48 -1.40940 0.00034 0.00000 -0.00945 -0.00882 -1.41822 D49 0.65579 0.00035 0.00000 -0.01461 -0.01244 0.64335 D50 0.56914 0.00026 0.00000 -0.00428 -0.00463 0.56451 D51 2.79091 0.00027 0.00000 -0.00492 -0.00468 2.78623 D52 -1.42708 0.00027 0.00000 -0.01008 -0.00830 -1.43538 D53 -0.01509 -0.00037 0.00000 -0.38947 -0.38785 -0.40293 D54 -2.11384 0.00011 0.00000 -0.39056 -0.38220 -2.49605 D55 2.09212 -0.00015 0.00000 -0.37399 -0.37015 1.72198 D56 0.50723 -0.00037 0.00000 -0.03578 -0.03759 0.46963 D57 2.66873 0.00007 0.00000 -0.03869 -0.04067 2.62806 D58 -1.56017 0.00020 0.00000 -0.03964 -0.04101 -1.60118 D59 -1.57055 -0.00107 0.00000 -0.07490 -0.07420 -1.64475 D60 0.59095 -0.00063 0.00000 -0.07781 -0.07727 0.51368 D61 2.64524 -0.00050 0.00000 -0.07876 -0.07761 2.56763 D62 2.66366 -0.00073 0.00000 -0.05343 -0.05475 2.60891 D63 -1.45803 -0.00029 0.00000 -0.05633 -0.05782 -1.51585 D64 0.59626 -0.00016 0.00000 -0.05728 -0.05816 0.53810 D65 -2.32481 0.00038 0.00000 0.44886 0.44945 -1.87536 D66 -0.81550 0.00033 0.00000 0.37690 0.37424 -0.44126 D67 1.62595 0.00050 0.00000 -0.01752 -0.01889 1.60706 D68 -0.52229 -0.00026 0.00000 -0.01902 -0.02228 -0.54457 D69 -2.61444 0.00005 0.00000 -0.01919 -0.02191 -2.63635 D70 0.43411 0.00054 0.00000 0.07333 0.07909 0.51320 D71 -1.11934 0.00001 0.00000 0.01602 0.01910 -1.10024 D72 0.36839 -0.00053 0.00000 0.00589 0.00459 0.37298 D73 -1.41712 -0.00069 0.00000 0.01117 0.01172 -1.40540 D74 2.23710 -0.00064 0.00000 -0.00105 0.00177 2.23887 D75 2.04591 -0.00010 0.00000 0.00375 0.00158 2.04749 D76 0.26040 -0.00025 0.00000 0.00903 0.00871 0.26911 D77 -2.36857 -0.00021 0.00000 -0.00319 -0.00124 -2.36981 D78 -1.77070 0.00032 0.00000 0.00625 0.00469 -1.76601 D79 2.72698 0.00017 0.00000 0.01153 0.01182 2.73880 D80 0.09801 0.00022 0.00000 -0.00069 0.00187 0.09988 D81 -2.31469 0.00053 0.00000 -0.03438 -0.03803 -2.35273 D82 2.31216 0.00035 0.00000 -0.03782 -0.03920 2.27296 D83 -0.25081 0.00001 0.00000 -0.03816 -0.04089 -0.29170 D84 1.98453 0.00040 0.00000 0.04056 0.03912 2.02366 D85 0.09253 0.00005 0.00000 0.04051 0.03869 0.13122 D86 -2.60247 -0.00002 0.00000 0.02917 0.03004 -2.57243 D87 -3.13518 -0.00068 0.00000 0.00887 -0.00067 -3.13585 D88 -2.56991 -0.00067 0.00000 -0.01490 -0.00911 -2.57902 D89 1.04778 -0.00022 0.00000 0.01669 0.00351 1.05130 D90 1.61306 -0.00021 0.00000 -0.00708 -0.00494 1.60813 D91 -0.99811 -0.00068 0.00000 0.01641 0.00239 -0.99572 D92 -0.43284 -0.00067 0.00000 -0.00736 -0.00606 -0.43889 D93 1.83837 0.00001 0.00000 -0.06594 -0.06655 1.77182 D94 -2.33948 0.00004 0.00000 -0.06886 -0.06748 -2.40695 D95 -0.24625 -0.00032 0.00000 -0.06516 -0.06543 -0.31169 D96 -1.77618 0.00030 0.00000 0.07025 0.07008 -1.70611 D97 2.36583 0.00043 0.00000 0.06325 0.06665 2.43248 D98 0.30773 -0.00005 0.00000 0.06386 0.06605 0.37378 Item Value Threshold Converged? Maximum Force 0.003716 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.163244 0.001800 NO RMS Displacement 0.027237 0.001200 NO Predicted change in Energy=-1.236764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153598 1.179225 0.026871 2 6 0 0.759150 1.736279 0.910831 3 6 0 0.592049 -0.973091 0.752376 4 6 0 -0.186204 -0.221667 -0.114262 5 1 0 -0.627619 1.808387 -0.724487 6 1 0 -0.641524 -0.668439 -0.995666 7 6 0 1.178545 1.018655 2.179572 8 1 0 2.270089 1.017919 2.279207 9 1 0 0.773781 1.538698 3.056620 10 6 0 0.720931 -0.459571 2.174238 11 1 0 1.408847 -1.075562 2.756864 12 1 0 -0.266609 -0.553829 2.649278 13 1 0 0.666786 -2.049003 0.603766 14 1 0 0.927269 2.811909 0.895222 15 6 0 2.700466 -0.322357 0.050474 16 1 0 2.616091 -1.156678 -0.627601 17 6 0 2.624418 1.028191 -0.264655 18 1 0 2.249360 1.472791 -1.171139 19 6 0 4.454461 0.738182 0.995617 20 1 0 5.366706 0.592528 0.389758 21 1 0 4.713617 1.079717 2.002128 22 8 0 3.625584 1.732286 0.388485 23 8 0 3.701273 -0.461513 1.035765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387373 0.000000 3 C 2.390566 2.719138 0.000000 4 C 1.408361 2.403760 1.386137 0.000000 5 H 1.088614 2.145365 3.377178 2.165258 0.000000 6 H 2.167376 3.373320 2.161056 1.088023 2.491666 7 C 2.536633 1.516766 2.519508 2.943232 3.509909 8 H 3.312597 2.161350 3.018469 3.646731 4.247792 9 H 3.188829 2.154916 3.413451 3.751660 4.041463 10 C 2.839302 2.533656 1.517236 2.473202 3.919799 11 H 3.870163 3.425843 2.166941 3.393625 4.958242 12 H 3.145356 3.052700 2.123985 2.784592 4.134330 13 H 3.380428 3.798840 1.088696 2.140634 4.280093 14 H 2.141954 1.088801 3.802500 3.385479 2.459307 15 C 3.225056 2.957517 2.315501 2.893120 4.027007 16 H 3.681841 3.766192 2.456580 2.998436 4.395753 17 C 2.797351 2.315682 3.028201 3.079669 3.375780 18 H 2.701040 2.573859 3.525468 3.149627 2.930722 19 C 4.729397 3.828670 4.231530 4.867126 5.470981 20 H 5.563241 4.775904 5.037857 5.634870 6.217056 21 H 5.253697 4.154494 4.771083 5.493720 6.041043 22 O 3.836517 2.913642 4.080909 4.312820 4.397071 23 O 4.309283 3.674505 3.163747 4.061105 5.195213 6 7 8 9 10 6 H 0.000000 7 C 4.030021 0.000000 8 H 4.695326 1.096083 0.000000 9 H 4.826548 1.097037 1.764800 0.000000 10 C 3.456617 1.547446 2.143335 2.185056 0.000000 11 H 4.295492 2.184503 2.313560 2.706939 1.091846 12 H 3.665967 2.186733 3.007023 2.372132 1.099902 13 H 2.485118 3.486487 3.844958 4.347360 2.235086 14 H 4.260211 2.220013 2.633815 2.513219 3.518670 15 C 3.518960 2.940683 2.636061 4.026481 2.906503 16 H 3.314499 3.831296 3.646659 4.922665 3.453677 17 C 3.752240 2.839874 2.568441 3.836188 3.432913 18 H 3.601787 3.546850 3.480262 4.478350 4.154715 19 C 5.649146 3.494573 2.548987 4.293712 4.094264 20 H 6.293510 4.574463 3.652398 5.394659 5.086698 21 H 6.381251 3.540050 2.459964 4.104257 4.282589 22 O 5.087983 3.115327 2.433622 3.910141 4.053413 23 O 4.798897 3.140598 2.404819 4.081043 3.190386 11 12 13 14 15 11 H 0.000000 12 H 1.758105 0.000000 13 H 2.476707 2.700165 0.000000 14 H 4.337057 3.978725 4.876605 0.000000 15 C 3.091949 3.951063 2.724572 3.698845 0.000000 16 H 3.594248 4.405828 2.472306 4.573925 1.078423 17 C 3.877237 4.399072 3.749080 2.721632 1.388910 18 H 4.757076 5.003286 4.249454 2.794818 2.217744 19 C 3.958210 5.166468 4.718944 4.092861 2.257108 20 H 4.904117 6.176877 5.395622 4.988962 2.839184 21 H 4.017009 5.281092 5.302938 4.308383 3.134892 22 O 4.290357 5.048433 4.806140 2.950131 2.278520 23 O 2.931631 4.284395 3.451791 4.293035 1.411303 16 17 18 19 20 16 H 0.000000 17 C 2.214825 0.000000 18 H 2.709987 1.077056 0.000000 19 C 3.099183 2.240859 3.177570 0.000000 20 H 3.414766 2.852753 3.595706 1.104749 0.000000 21 H 4.039376 3.083134 4.036916 1.094017 1.806548 22 O 3.224534 1.387327 2.096129 1.429647 2.080998 23 O 2.104201 2.251650 3.274142 1.417100 2.074125 21 22 23 21 H 0.000000 22 O 2.052683 0.000000 23 O 2.081848 2.288549 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 1.919459 -1.203649 -0.273630 2 6 0 0.954258 -1.219380 0.722835 3 6 0 1.456682 1.123930 -0.561761 4 6 0 2.125206 -0.010912 -0.993717 5 1 0 2.302718 -2.143889 -0.666241 6 1 0 2.622844 -0.039156 -1.960853 7 6 0 0.642050 0.014147 1.548376 8 1 0 -0.439667 0.185784 1.591121 9 1 0 0.988503 -0.126475 2.579727 10 6 0 1.280632 1.284050 0.936696 11 1 0 0.681628 2.165795 1.173013 12 1 0 2.277480 1.454643 1.369102 13 1 0 1.515256 2.034597 -1.155490 14 1 0 0.652937 -2.171139 1.157401 15 6 0 -0.724248 0.489512 -1.011874 16 1 0 -0.543936 0.939207 -1.975335 17 6 0 -0.821031 -0.865192 -0.721216 18 1 0 -0.514641 -1.694284 -1.336668 19 6 0 -2.586257 0.147248 0.217075 20 1 0 -3.479906 0.127285 -0.432127 21 1 0 -2.874732 0.300083 1.261248 22 8 0 -1.894909 -1.100726 0.124943 23 8 0 -1.688715 1.151855 -0.222644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9700767 0.9923792 0.9232282 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 650.1465527602 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 -0.001046 -0.002235 -0.000106 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.480791654 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000555916 0.001179784 -0.000208435 2 6 -0.002215460 0.001508988 0.001517188 3 6 -0.005333835 -0.002070998 0.002404208 4 6 -0.000323390 -0.000537619 -0.000482766 5 1 0.000029895 0.000035907 -0.000046078 6 1 -0.000024852 -0.000040472 0.000019008 7 6 0.001827499 -0.007194681 -0.001542050 8 1 -0.002683684 0.007939692 0.002522998 9 1 -0.000394834 0.000228721 -0.000268164 10 6 0.001050408 0.001990202 -0.001062305 11 1 0.002051963 -0.000314641 0.000774690 12 1 -0.000027974 0.000210652 -0.000121002 13 1 0.000169183 -0.000030547 0.000270606 14 1 0.000151347 0.000054341 -0.000337753 15 6 0.005214902 0.002415573 -0.003257374 16 1 -0.000278488 0.000142563 -0.000189781 17 6 0.001954709 -0.000718698 -0.000494357 18 1 0.000458610 0.000284044 -0.000023136 19 6 -0.000158099 0.001723611 -0.001405489 20 1 -0.000168380 0.000756934 -0.000404960 21 1 -0.000446908 -0.003682239 0.000781796 22 8 -0.000472640 -0.002548085 0.000339072 23 8 0.000175944 -0.001333032 0.001214083 ------------------------------------------------------------------- Cartesian Forces: Max 0.007939692 RMS 0.001996461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004465647 RMS 0.000567979 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 31 33 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 --- -0.00037 0.00224 0.00409 0.00810 0.01346 Eigenvalues --- 0.01397 0.01428 0.01531 0.01574 0.01639 Eigenvalues --- 0.01870 0.02099 0.02249 0.02340 0.02529 Eigenvalues --- 0.03180 0.03325 0.03375 0.03879 0.04202 Eigenvalues --- 0.04394 0.04603 0.04931 0.05153 0.05283 Eigenvalues --- 0.05747 0.05837 0.06286 0.07147 0.07284 Eigenvalues --- 0.08857 0.09230 0.10751 0.11802 0.11939 Eigenvalues --- 0.12292 0.14827 0.16180 0.17673 0.19591 Eigenvalues --- 0.22891 0.23822 0.26246 0.27354 0.28733 Eigenvalues --- 0.29854 0.31256 0.32094 0.32529 0.32887 Eigenvalues --- 0.34317 0.35291 0.35301 0.35454 0.35478 Eigenvalues --- 0.36154 0.38190 0.38352 0.41085 0.41131 Eigenvalues --- 0.434291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D53 D66 D54 D55 1 0.45568 -0.42992 0.42452 -0.41721 -0.40833 R15 D11 D96 D97 D17 1 0.15544 0.05724 0.05403 0.05390 0.05234 RFO step: Lambda0=1.053577736D-03 Lambda=-7.14221420D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.02007186 RMS(Int)= 0.00644778 Iteration 2 RMS(Cart)= 0.00331059 RMS(Int)= 0.00093611 Iteration 3 RMS(Cart)= 0.00008732 RMS(Int)= 0.00092705 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00092705 Iteration 1 RMS(Cart)= 0.00009544 RMS(Int)= 0.00004894 Iteration 2 RMS(Cart)= 0.00002900 RMS(Int)= 0.00005406 Iteration 3 RMS(Cart)= 0.00001009 RMS(Int)= 0.00005791 Iteration 4 RMS(Cart)= 0.00000356 RMS(Int)= 0.00005946 Iteration 5 RMS(Cart)= 0.00000126 RMS(Int)= 0.00006003 Iteration 6 RMS(Cart)= 0.00000044 RMS(Int)= 0.00006024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62175 0.00041 0.00000 0.00026 0.00009 2.62184 R2 2.66142 0.00104 0.00000 0.00347 0.00278 2.66420 R3 2.05718 0.00004 0.00000 -0.00005 -0.00005 2.05713 R4 2.86627 0.00064 0.00000 0.00395 0.00408 2.87035 R5 2.05754 0.00008 0.00000 0.00002 0.00002 2.05755 R6 4.37600 0.00266 0.00000 0.00000 0.00000 4.37600 R7 2.61942 0.00080 0.00000 0.00121 0.00080 2.62022 R8 2.86716 0.00025 0.00000 0.00166 0.00194 2.86910 R9 2.05734 0.00001 0.00000 -0.00007 -0.00007 2.05726 R10 4.37566 0.00447 0.00000 0.00000 0.00000 4.37566 R11 2.05606 0.00001 0.00000 0.00004 0.00004 2.05611 R12 2.07130 -0.00138 0.00000 -0.00914 -0.00761 2.06369 R13 2.07310 0.00004 0.00000 -0.00037 -0.00037 2.07273 R14 2.92425 -0.00080 0.00000 -0.00786 -0.00677 2.91748 R15 4.64866 0.00110 0.00000 -0.19185 -0.19035 4.45831 R16 2.06329 0.00182 0.00000 0.00840 0.00746 2.07075 R17 2.07851 -0.00005 0.00000 0.00009 0.00009 2.07861 R18 7.59105 -0.00119 0.00000 -0.20509 -0.20654 7.38451 R19 2.03792 0.00003 0.00000 -0.00033 -0.00033 2.03759 R20 2.62466 -0.00083 0.00000 -0.00257 -0.00211 2.62255 R21 2.66698 0.00046 0.00000 0.00010 -0.00086 2.66611 R22 2.03534 -0.00002 0.00000 -0.00005 -0.00005 2.03529 R23 2.62167 -0.00133 0.00000 -0.00816 -0.00766 2.61401 R24 2.08767 -0.00002 0.00000 -0.00081 -0.00081 2.08687 R25 2.06739 0.00062 0.00000 0.00406 0.00327 2.07066 R26 2.70164 -0.00140 0.00000 -0.00891 -0.00811 2.69353 R27 2.67793 0.00026 0.00000 0.00685 0.00604 2.68397 A1 2.06971 -0.00023 0.00000 -0.00033 -0.00001 2.06970 A2 2.08768 0.00011 0.00000 0.00065 0.00048 2.08816 A3 2.08936 0.00016 0.00000 -0.00011 -0.00013 2.08923 A4 2.12340 -0.00001 0.00000 -0.00260 -0.00195 2.12145 A5 2.08187 -0.00011 0.00000 0.00091 0.00071 2.08257 A6 1.65462 0.00045 0.00000 0.00634 0.00583 1.66046 A7 2.02272 0.00010 0.00000 0.00337 0.00280 2.02553 A8 1.62804 -0.00029 0.00000 -0.00985 -0.00969 1.61836 A9 1.74206 -0.00011 0.00000 -0.00168 -0.00097 1.74109 A10 2.03771 0.00000 0.00000 -0.00303 -0.00264 2.03507 A11 2.08166 0.00002 0.00000 0.00312 0.00284 2.08450 A12 1.74099 0.00000 0.00000 -0.00155 -0.00193 1.73906 A13 2.04494 0.00011 0.00000 -0.00033 -0.00030 2.04463 A14 1.68264 -0.00037 0.00000 0.00557 0.00549 1.68813 A15 1.74553 0.00012 0.00000 -0.00350 -0.00329 1.74224 A16 2.05282 -0.00003 0.00000 0.00050 0.00039 2.05320 A17 2.09361 0.00006 0.00000 -0.00055 -0.00046 2.09315 A18 2.11630 -0.00004 0.00000 -0.00017 -0.00012 2.11617 A19 1.93020 0.00028 0.00000 0.01298 0.01019 1.94039 A20 1.92030 -0.00048 0.00000 -0.00100 -0.00017 1.92013 A21 1.94691 0.00027 0.00000 0.00292 0.00209 1.94900 A22 1.87033 -0.00027 0.00000 0.00676 0.00522 1.87555 A23 1.86938 0.00006 0.00000 -0.03225 -0.02723 1.84215 A24 1.92462 0.00012 0.00000 0.01022 0.00947 1.93409 A25 2.93605 -0.00031 0.00000 0.04016 0.03692 2.97297 A26 1.93015 0.00035 0.00000 -0.00181 -0.00164 1.92851 A27 1.94190 0.00028 0.00000 0.00448 0.00392 1.94582 A28 1.87493 -0.00049 0.00000 -0.00415 -0.00396 1.87097 A29 1.92920 -0.00013 0.00000 -0.00619 -0.00542 1.92378 A30 1.92398 -0.00018 0.00000 0.00323 0.00279 1.92677 A31 1.86176 0.00015 0.00000 0.00482 0.00464 1.86640 A32 1.68643 -0.00011 0.00000 0.00443 0.00408 1.69051 A33 1.47257 0.00054 0.00000 0.00403 0.00385 1.47643 A34 1.86731 -0.00033 0.00000 0.00303 0.00296 1.87027 A35 1.98928 -0.00080 0.00000 -0.01360 -0.01335 1.97594 A36 2.22099 -0.00005 0.00000 -0.00120 -0.00104 2.21994 A37 2.00222 -0.00009 0.00000 -0.00040 -0.00062 2.00160 A38 1.86827 0.00044 0.00000 0.00447 0.00455 1.87282 A39 1.79904 0.00036 0.00000 0.00492 0.00465 1.80368 A40 1.59131 -0.00011 0.00000 0.00121 0.00110 1.59241 A41 1.75902 -0.00023 0.00000 -0.00308 -0.00211 1.75691 A42 2.22864 0.00019 0.00000 0.00310 0.00288 2.23153 A43 1.92535 -0.00033 0.00000 -0.00018 -0.00052 1.92483 A44 2.02420 0.00012 0.00000 -0.00478 -0.00446 2.01974 A45 1.92847 0.00023 0.00000 -0.00141 -0.00156 1.92691 A46 1.91509 -0.00036 0.00000 -0.00416 -0.00366 1.91143 A47 1.92070 0.00026 0.00000 0.00414 0.00384 1.92453 A48 1.88701 0.00031 0.00000 0.00410 0.00434 1.89135 A49 1.94350 -0.00053 0.00000 -0.00634 -0.00645 1.93705 A50 1.86769 0.00009 0.00000 0.00378 0.00363 1.87132 A51 0.55131 0.00015 0.00000 0.00399 0.00761 0.55892 A52 1.43082 0.00054 0.00000 0.02769 0.02807 1.45889 A53 1.38012 0.00076 0.00000 0.05145 0.05169 1.43181 A54 1.83944 0.00072 0.00000 0.01168 0.01059 1.85003 A55 1.84799 -0.00096 0.00000 0.00449 0.00389 1.85188 D1 -0.56428 0.00020 0.00000 0.00508 0.00558 -0.55870 D2 2.94254 0.00025 0.00000 -0.00098 0.00000 2.94253 D3 1.12607 0.00014 0.00000 -0.00301 -0.00253 1.12354 D4 2.86471 0.00004 0.00000 0.00431 0.00430 2.86901 D5 0.08834 0.00009 0.00000 -0.00174 -0.00128 0.08706 D6 -1.72812 -0.00002 0.00000 -0.00378 -0.00381 -1.73193 D7 0.12608 -0.00016 0.00000 -0.00083 -0.00103 0.12505 D8 -2.80231 -0.00015 0.00000 0.00032 -0.00002 -2.80233 D9 2.97999 -0.00001 0.00000 0.00006 0.00035 2.98034 D10 0.05160 0.00000 0.00000 0.00122 0.00137 0.05297 D11 2.29551 0.00066 0.00000 -0.03978 -0.03637 2.25915 D12 -1.92481 0.00020 0.00000 -0.02409 -0.02367 -1.94848 D13 0.21693 0.00021 0.00000 -0.00975 -0.01022 0.20671 D14 -1.19969 0.00057 0.00000 -0.03435 -0.03132 -1.23101 D15 0.86317 0.00011 0.00000 -0.01866 -0.01862 0.84454 D16 3.00492 0.00012 0.00000 -0.00432 -0.00518 2.99974 D17 0.59044 0.00031 0.00000 -0.04071 -0.03691 0.55353 D18 2.65330 -0.00014 0.00000 -0.02502 -0.02421 2.62909 D19 -1.48814 -0.00014 0.00000 -0.01067 -0.01076 -1.49890 D20 -1.33285 -0.00007 0.00000 0.01893 0.01914 -1.31371 D21 0.92284 0.00018 0.00000 0.02362 0.02354 0.94638 D22 2.96030 0.00024 0.00000 0.01863 0.01897 2.97926 D23 0.79942 -0.00007 0.00000 0.01574 0.01653 0.81595 D24 3.05511 0.00018 0.00000 0.02043 0.02094 3.07604 D25 -1.19062 0.00024 0.00000 0.01544 0.01636 -1.17426 D26 2.84127 -0.00004 0.00000 0.01673 0.01713 2.85839 D27 -1.18623 0.00020 0.00000 0.02143 0.02153 -1.16470 D28 0.85123 0.00027 0.00000 0.01644 0.01696 0.86818 D29 0.62595 -0.00026 0.00000 0.00260 0.00224 0.62818 D30 -2.73177 -0.00027 0.00000 0.00138 0.00116 -2.73061 D31 -3.03391 0.00002 0.00000 0.00198 0.00189 -3.03202 D32 -0.10845 0.00002 0.00000 0.00076 0.00082 -0.10763 D33 -1.15996 0.00016 0.00000 -0.00210 -0.00229 -1.16224 D34 1.76551 0.00016 0.00000 -0.00332 -0.00336 1.76215 D35 -0.91769 0.00039 0.00000 -0.00787 -0.00745 -0.92514 D36 -3.06877 0.00011 0.00000 -0.00179 -0.00209 -3.07086 D37 1.18269 0.00008 0.00000 -0.00757 -0.00745 1.17524 D38 2.73108 0.00014 0.00000 -0.00833 -0.00809 2.72299 D39 0.57999 -0.00014 0.00000 -0.00225 -0.00272 0.57727 D40 -1.45173 -0.00017 0.00000 -0.00803 -0.00809 -1.45982 D41 0.90319 0.00019 0.00000 -0.00734 -0.00730 0.89589 D42 -1.24790 -0.00010 0.00000 -0.00125 -0.00194 -1.24984 D43 3.00357 -0.00013 0.00000 -0.00703 -0.00731 2.99626 D44 -1.56974 0.00017 0.00000 0.01820 0.01846 -1.55127 D45 0.65198 0.00025 0.00000 0.01851 0.01890 0.67088 D46 2.71355 0.00010 0.00000 0.01814 0.01871 2.73227 D47 2.64325 0.00026 0.00000 0.02027 0.02023 2.66348 D48 -1.41822 0.00034 0.00000 0.02058 0.02067 -1.39755 D49 0.64335 0.00020 0.00000 0.02021 0.02048 0.66383 D50 0.56451 0.00022 0.00000 0.01993 0.01985 0.58436 D51 2.78623 0.00030 0.00000 0.02024 0.02029 2.80652 D52 -1.43538 0.00016 0.00000 0.01986 0.02010 -1.41529 D53 -0.40293 -0.00077 0.00000 0.24283 0.24323 -0.15970 D54 -2.49605 -0.00018 0.00000 0.23249 0.23426 -2.26179 D55 1.72198 -0.00022 0.00000 0.23373 0.23459 1.95656 D56 0.46963 -0.00028 0.00000 0.01110 0.01090 0.48053 D57 2.62806 0.00023 0.00000 0.01121 0.01097 2.63903 D58 -1.60118 0.00022 0.00000 0.01534 0.01508 -1.58610 D59 -1.64475 -0.00084 0.00000 0.01426 0.01462 -1.63013 D60 0.51368 -0.00033 0.00000 0.01436 0.01470 0.52838 D61 2.56763 -0.00034 0.00000 0.01850 0.01880 2.58643 D62 2.60891 -0.00062 0.00000 0.01903 0.01889 2.62780 D63 -1.51585 -0.00011 0.00000 0.01914 0.01897 -1.49688 D64 0.53810 -0.00012 0.00000 0.02327 0.02307 0.56117 D65 -1.87536 0.00014 0.00000 -0.26842 -0.26799 -2.14335 D66 -0.44126 0.00072 0.00000 -0.21470 -0.21464 -0.65590 D67 1.60706 0.00056 0.00000 0.01333 0.01276 1.61982 D68 -0.54457 0.00000 0.00000 0.01690 0.01597 -0.52860 D69 -2.63635 0.00020 0.00000 0.01357 0.01285 -2.62350 D70 0.51320 -0.00011 0.00000 -0.04120 -0.04054 0.47266 D71 -1.10024 0.00012 0.00000 -0.00935 -0.00892 -1.10917 D72 0.37298 -0.00044 0.00000 -0.01949 -0.01974 0.35324 D73 -1.40540 -0.00068 0.00000 -0.02646 -0.02629 -1.43169 D74 2.23887 -0.00065 0.00000 -0.02077 -0.02017 2.21869 D75 2.04749 -0.00001 0.00000 -0.01224 -0.01272 2.03477 D76 0.26911 -0.00025 0.00000 -0.01921 -0.01927 0.24984 D77 -2.36981 -0.00022 0.00000 -0.01352 -0.01316 -2.38296 D78 -1.76601 0.00045 0.00000 -0.00756 -0.00810 -1.77411 D79 2.73880 0.00021 0.00000 -0.01453 -0.01465 2.72415 D80 0.09988 0.00024 0.00000 -0.00883 -0.00853 0.09135 D81 -2.35273 0.00051 0.00000 0.04325 0.04273 -2.31000 D82 2.27296 0.00030 0.00000 0.04540 0.04506 2.31803 D83 -0.29170 -0.00008 0.00000 0.04205 0.04160 -0.25010 D84 2.02366 0.00014 0.00000 -0.02206 -0.02242 2.00123 D85 0.13122 -0.00006 0.00000 -0.02609 -0.02647 0.10475 D86 -2.57243 -0.00008 0.00000 -0.02345 -0.02335 -2.59578 D87 -3.13585 -0.00058 0.00000 -0.00703 -0.00914 3.13819 D88 -2.57902 -0.00048 0.00000 -0.00458 -0.00314 -2.58217 D89 1.05130 -0.00047 0.00000 -0.00365 -0.00643 1.04487 D90 1.60813 -0.00036 0.00000 -0.00120 -0.00043 1.60769 D91 -0.99572 -0.00047 0.00000 -0.00713 -0.00979 -1.00551 D92 -0.43889 -0.00036 0.00000 -0.00468 -0.00379 -0.44269 D93 1.77182 0.00003 0.00000 0.05704 0.05689 1.82871 D94 -2.40695 0.00028 0.00000 0.05536 0.05546 -2.35149 D95 -0.31169 -0.00013 0.00000 0.05218 0.05221 -0.25948 D96 -1.70611 0.00018 0.00000 -0.05885 -0.05876 -1.76486 D97 2.43248 0.00008 0.00000 -0.05560 -0.05502 2.37746 D98 0.37378 -0.00006 0.00000 -0.05933 -0.05887 0.31491 Item Value Threshold Converged? Maximum Force 0.001741 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.148493 0.001800 NO RMS Displacement 0.023281 0.001200 NO Predicted change in Energy= 3.031995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159943 1.176683 0.029484 2 6 0 0.759878 1.739630 0.902384 3 6 0 0.597813 -0.972863 0.756925 4 6 0 -0.191029 -0.226371 -0.105067 5 1 0 -0.643358 1.801260 -0.719675 6 1 0 -0.653741 -0.677658 -0.980326 7 6 0 1.196725 1.022233 2.167940 8 1 0 2.285429 0.988739 2.246621 9 1 0 0.819186 1.553626 3.050069 10 6 0 0.735720 -0.451175 2.176062 11 1 0 1.430827 -1.062363 2.762611 12 1 0 -0.251289 -0.541395 2.653103 13 1 0 0.676353 -2.049169 0.613496 14 1 0 0.926176 2.815450 0.880854 15 6 0 2.695760 -0.322520 0.023976 16 1 0 2.599394 -1.147840 -0.663176 17 6 0 2.623707 1.030785 -0.274927 18 1 0 2.256949 1.489687 -1.177637 19 6 0 4.433098 0.733253 1.017168 20 1 0 5.377815 0.618647 0.456899 21 1 0 4.635039 1.056066 2.044628 22 8 0 3.622605 1.721922 0.386876 23 8 0 3.700759 -0.483573 1.000976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387420 0.000000 3 C 2.392471 2.721221 0.000000 4 C 1.409833 2.405065 1.386561 0.000000 5 H 1.088588 2.145680 3.378848 2.166479 0.000000 6 H 2.168440 3.374344 2.161383 1.088045 2.492605 7 C 2.537203 1.518923 2.515962 2.941331 3.511568 8 H 3.306186 2.167514 2.985820 3.624882 4.246986 9 H 3.197611 2.156540 3.419161 3.760825 4.051089 10 C 2.839002 2.534259 1.518265 2.472438 3.919262 11 H 3.874772 3.429546 2.173637 3.398952 4.962750 12 H 3.137438 3.048041 2.121941 2.776756 4.125213 13 H 3.383280 3.800715 1.088657 2.142726 4.283081 14 H 2.142439 1.088810 3.804537 3.387161 2.460429 15 C 3.225319 2.961706 2.315501 2.891271 4.026558 16 H 3.673844 3.764609 2.460413 2.991162 4.383585 17 C 2.804044 2.315682 3.030440 3.087398 3.386022 18 H 2.719647 2.574914 3.543926 3.176138 2.952725 19 C 4.718917 3.810317 4.205706 4.854156 5.470618 20 H 5.582191 4.772883 5.046914 5.660555 6.247994 21 H 5.202615 4.097420 4.698289 5.436612 6.004844 22 O 3.838318 2.908826 4.067944 4.310644 4.407855 23 O 4.313383 3.687972 3.150752 4.054071 5.201197 6 7 8 9 10 6 H 0.000000 7 C 4.028080 0.000000 8 H 4.672128 1.092058 0.000000 9 H 4.836551 1.096844 1.764794 0.000000 10 C 3.456108 1.543866 2.116584 2.188625 0.000000 11 H 4.301511 2.180361 2.281142 2.701876 1.095794 12 H 3.658189 2.185649 2.990231 2.385920 1.099952 13 H 2.488064 3.481464 3.805930 4.351715 2.235783 14 H 4.261682 2.223829 2.655139 2.511800 3.519187 15 C 3.514812 2.941436 2.613029 4.024760 2.913724 16 H 3.302203 3.833003 3.623597 4.924962 3.466973 17 C 3.762716 2.829126 2.544485 3.819065 3.430459 18 H 3.634340 3.540547 3.460824 4.465954 4.162737 19 C 5.644163 3.447013 2.487832 4.226826 4.051729 20 H 6.334485 4.535644 3.592064 5.327271 5.064493 21 H 6.334614 3.440691 2.359237 3.977337 4.182552 22 O 5.090615 3.089765 2.405046 3.870411 4.032077 23 O 4.787995 3.146338 2.392173 4.080739 3.189567 11 12 13 14 15 11 H 0.000000 12 H 1.764345 0.000000 13 H 2.482280 2.700722 0.000000 14 H 4.339714 3.974381 4.878362 0.000000 15 C 3.106050 3.955416 2.721554 3.703043 0.000000 16 H 3.620618 4.414961 2.477978 4.570706 1.078248 17 C 3.876967 4.394396 3.750680 2.720749 1.387793 18 H 4.766654 5.009104 4.269653 2.786753 2.218225 19 C 3.909532 5.122938 4.692329 4.080763 2.262615 20 H 4.870403 6.152709 5.407912 4.982246 2.875176 21 H 3.907712 5.176710 5.230853 4.266786 3.121591 22 O 4.266175 5.026475 4.790917 2.951364 2.273869 23 O 2.931033 4.283872 3.427575 4.312342 1.410847 16 17 18 19 20 16 H 0.000000 17 C 2.213082 0.000000 18 H 2.708964 1.077027 0.000000 19 C 3.118419 2.243196 3.181978 0.000000 20 H 3.477739 2.879330 3.629081 1.104322 0.000000 21 H 4.041442 3.070249 4.028192 1.095748 1.806636 22 O 3.222593 1.383276 2.089653 1.425354 2.074339 23 O 2.103249 2.254163 3.274858 1.420298 2.079284 21 22 23 21 H 0.000000 22 O 2.053418 0.000000 23 O 2.081484 2.290728 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 1.930680 -1.190224 -0.280525 2 6 0 0.957305 -1.230745 0.707318 3 6 0 1.446107 1.138349 -0.539080 4 6 0 2.130625 0.016596 -0.981410 5 1 0 2.327868 -2.120217 -0.683487 6 1 0 2.636715 0.007557 -1.944547 7 6 0 0.622304 -0.007841 1.543625 8 1 0 -0.453523 0.179370 1.555410 9 1 0 0.940555 -0.164185 2.581574 10 6 0 1.258809 1.272635 0.961591 11 1 0 0.648399 2.147185 1.213236 12 1 0 2.253770 1.439474 1.399898 13 1 0 1.497498 2.059111 -1.117641 14 1 0 0.661456 -2.191618 1.125292 15 6 0 -0.721851 0.486572 -1.025587 16 1 0 -0.532268 0.935045 -1.987642 17 6 0 -0.817328 -0.867136 -0.735196 18 1 0 -0.517215 -1.698058 -1.351222 19 6 0 -2.565391 0.144580 0.240834 20 1 0 -3.494269 0.123202 -0.356038 21 1 0 -2.795669 0.302998 1.300334 22 8 0 -1.886673 -1.101986 0.110261 23 8 0 -1.690938 1.152414 -0.245835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9667425 0.9968623 0.9277270 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 650.6994762139 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= 0.999983 -0.005338 0.001544 -0.001968 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.480383919 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351912 0.000271677 -0.000008642 2 6 -0.001414001 0.000479107 0.001677855 3 6 -0.005318754 -0.001650277 0.002354686 4 6 -0.000052687 -0.000021588 -0.000277897 5 1 -0.000020473 0.000029028 0.000006662 6 1 -0.000005022 -0.000002593 0.000004463 7 6 0.000416124 -0.007243158 -0.002215458 8 1 -0.000470795 0.010762039 0.002762220 9 1 -0.000475423 -0.000303243 0.000030005 10 6 0.000398036 -0.000024066 -0.000089209 11 1 -0.000052854 0.000600789 -0.000712418 12 1 0.000188138 -0.000171068 0.000286214 13 1 -0.000111205 -0.000020567 0.000160322 14 1 0.000099364 -0.000030302 -0.000137139 15 6 0.005032071 0.001300575 -0.002653047 16 1 -0.000174978 0.000083575 -0.000097038 17 6 0.001001888 -0.001242172 -0.001616671 18 1 0.000120407 -0.000031722 -0.000092132 19 6 0.001314891 0.000174100 -0.000201103 20 1 0.000009556 -0.000095806 -0.000109098 21 1 -0.000188605 -0.003469712 -0.000226173 22 8 0.000165958 0.000490404 0.000991382 23 8 -0.000109722 0.000114980 0.000162215 ------------------------------------------------------------------- Cartesian Forces: Max 0.010762039 RMS 0.002011570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004875164 RMS 0.000488463 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 34 35 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 --- -0.00017 0.00044 0.00389 0.00768 0.01346 Eigenvalues --- 0.01398 0.01421 0.01530 0.01599 0.01639 Eigenvalues --- 0.01883 0.02105 0.02294 0.02329 0.02581 Eigenvalues --- 0.03185 0.03324 0.03416 0.03867 0.04234 Eigenvalues --- 0.04392 0.04609 0.04916 0.05165 0.05283 Eigenvalues --- 0.05764 0.05847 0.06319 0.07136 0.07323 Eigenvalues --- 0.08863 0.09233 0.10675 0.11800 0.11929 Eigenvalues --- 0.12282 0.14798 0.16234 0.17687 0.19688 Eigenvalues --- 0.22886 0.23851 0.26290 0.27318 0.28917 Eigenvalues --- 0.30012 0.31476 0.32112 0.32546 0.32897 Eigenvalues --- 0.34352 0.35291 0.35303 0.35454 0.35479 Eigenvalues --- 0.36166 0.38191 0.38352 0.41097 0.41159 Eigenvalues --- 0.434461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D53 D66 D54 D55 1 0.45919 -0.42415 0.41853 -0.41729 -0.40405 R15 R18 D70 A25 D97 1 0.17903 0.07914 0.06512 -0.06278 0.05686 RFO step: Lambda0=9.534564443D-04 Lambda=-7.71215621D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.01545039 RMS(Int)= 0.00877231 Iteration 2 RMS(Cart)= 0.00754219 RMS(Int)= 0.00102856 Iteration 3 RMS(Cart)= 0.00005352 RMS(Int)= 0.00102218 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00102218 Iteration 1 RMS(Cart)= 0.00009252 RMS(Int)= 0.00005368 Iteration 2 RMS(Cart)= 0.00003229 RMS(Int)= 0.00005948 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00006388 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00006565 Iteration 5 RMS(Cart)= 0.00000140 RMS(Int)= 0.00006629 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00006653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62184 0.00039 0.00000 -0.00055 -0.00075 2.62109 R2 2.66420 0.00033 0.00000 -0.00062 -0.00149 2.66270 R3 2.05713 0.00002 0.00000 -0.00004 -0.00004 2.05709 R4 2.87035 -0.00039 0.00000 -0.00098 -0.00043 2.86992 R5 2.05755 -0.00001 0.00000 0.00001 0.00001 2.05756 R6 4.37600 0.00250 0.00000 0.00000 0.00000 4.37600 R7 2.62022 0.00027 0.00000 -0.00070 -0.00124 2.61898 R8 2.86910 -0.00013 0.00000 0.00002 0.00068 2.86979 R9 2.05726 -0.00001 0.00000 0.00019 0.00019 2.05746 R10 4.37566 0.00488 0.00000 0.00000 0.00000 4.37566 R11 2.05611 0.00000 0.00000 0.00002 0.00002 2.05613 R12 2.06369 0.00001 0.00000 -0.00133 0.00092 2.06461 R13 2.07273 0.00004 0.00000 -0.00088 -0.00088 2.07185 R14 2.91748 -0.00005 0.00000 -0.00101 -0.00010 2.91738 R15 4.45831 0.00054 0.00000 -0.17522 -0.17296 4.28535 R16 2.07075 -0.00069 0.00000 -0.00503 -0.00563 2.06512 R17 2.07861 -0.00003 0.00000 -0.00003 -0.00003 2.07858 R18 7.38451 0.00004 0.00000 -0.21975 -0.22081 7.16369 R19 2.03759 0.00001 0.00000 -0.00029 -0.00029 2.03730 R20 2.62255 -0.00051 0.00000 -0.00059 -0.00002 2.62252 R21 2.66611 0.00016 0.00000 -0.00408 -0.00571 2.66041 R22 2.03529 0.00002 0.00000 0.00014 0.00014 2.03543 R23 2.61401 0.00117 0.00000 0.00553 0.00561 2.61962 R24 2.08687 0.00007 0.00000 -0.00062 -0.00062 2.08624 R25 2.07066 0.00029 0.00000 0.00339 0.00186 2.07252 R26 2.69353 0.00036 0.00000 0.00308 0.00355 2.69708 R27 2.68397 0.00001 0.00000 0.00166 0.00036 2.68434 A1 2.06970 0.00007 0.00000 -0.00047 -0.00004 2.06966 A2 2.08816 -0.00006 0.00000 0.00056 0.00034 2.08850 A3 2.08923 0.00003 0.00000 0.00070 0.00064 2.08987 A4 2.12145 -0.00002 0.00000 0.00287 0.00354 2.12499 A5 2.08257 -0.00004 0.00000 -0.00076 -0.00100 2.08157 A6 1.66046 0.00051 0.00000 0.00875 0.00793 1.66838 A7 2.02553 0.00001 0.00000 -0.00027 -0.00087 2.02466 A8 1.61836 -0.00012 0.00000 -0.01302 -0.01246 1.60590 A9 1.74109 -0.00028 0.00000 -0.00129 -0.00050 1.74059 A10 2.03507 0.00006 0.00000 0.00372 0.00401 2.03908 A11 2.08450 0.00003 0.00000 -0.00108 -0.00137 2.08313 A12 1.73906 0.00007 0.00000 0.00134 0.00069 1.73975 A13 2.04463 0.00002 0.00000 -0.00190 -0.00180 2.04283 A14 1.68813 -0.00043 0.00000 -0.00503 -0.00476 1.68337 A15 1.74224 0.00013 0.00000 0.00213 0.00235 1.74460 A16 2.05320 -0.00017 0.00000 0.00027 0.00014 2.05335 A17 2.09315 0.00008 0.00000 0.00022 0.00033 2.09349 A18 2.11617 0.00009 0.00000 -0.00037 -0.00033 2.11584 A19 1.94039 -0.00034 0.00000 -0.01965 -0.02094 1.91944 A20 1.92013 0.00000 0.00000 0.00897 0.00980 1.92994 A21 1.94900 0.00008 0.00000 0.00106 -0.00002 1.94899 A22 1.87555 0.00010 0.00000 0.01149 0.00911 1.88466 A23 1.84215 0.00040 0.00000 -0.00419 0.00040 1.84255 A24 1.93409 -0.00023 0.00000 0.00194 0.00118 1.93527 A25 2.97297 0.00108 0.00000 0.07884 0.07961 3.05258 A26 1.92851 0.00023 0.00000 -0.00129 -0.00093 1.92758 A27 1.94582 0.00022 0.00000 -0.00361 -0.00402 1.94180 A28 1.87097 -0.00019 0.00000 0.00429 0.00409 1.87506 A29 1.92378 -0.00026 0.00000 -0.00454 -0.00411 1.91967 A30 1.92677 0.00003 0.00000 0.00489 0.00457 1.93134 A31 1.86640 -0.00003 0.00000 0.00071 0.00077 1.86717 A32 1.69051 0.00059 0.00000 0.02075 0.02002 1.71053 A33 1.47643 0.00042 0.00000 0.00331 0.00319 1.47961 A34 1.87027 -0.00033 0.00000 0.00383 0.00380 1.87407 A35 1.97594 -0.00044 0.00000 -0.01337 -0.01350 1.96244 A36 2.21994 -0.00001 0.00000 0.00003 0.00024 2.22018 A37 2.00160 0.00005 0.00000 0.00020 -0.00008 2.00153 A38 1.87282 0.00016 0.00000 0.00269 0.00291 1.87573 A39 1.80368 0.00008 0.00000 0.00123 0.00091 1.80459 A40 1.59241 0.00005 0.00000 0.00429 0.00435 1.59676 A41 1.75691 -0.00022 0.00000 -0.00265 -0.00191 1.75500 A42 2.23153 -0.00003 0.00000 0.00071 0.00051 2.23203 A43 1.92483 -0.00013 0.00000 -0.00100 -0.00122 1.92361 A44 2.01974 0.00020 0.00000 -0.00143 -0.00118 2.01856 A45 1.92691 0.00027 0.00000 0.00095 0.00104 1.92796 A46 1.91143 0.00023 0.00000 0.00385 0.00427 1.91570 A47 1.92453 -0.00008 0.00000 -0.00158 -0.00194 1.92259 A48 1.89135 -0.00022 0.00000 -0.00126 -0.00127 1.89008 A49 1.93705 -0.00002 0.00000 -0.00147 -0.00212 1.93492 A50 1.87132 -0.00018 0.00000 -0.00044 0.00009 1.87141 A51 0.55892 0.00005 0.00000 0.02435 0.02833 0.58725 A52 1.45889 0.00019 0.00000 0.00896 0.01014 1.46903 A53 1.43181 0.00049 0.00000 0.03417 0.03480 1.46661 A54 1.85003 -0.00010 0.00000 0.00396 0.00281 1.85283 A55 1.85188 0.00023 0.00000 0.00835 0.00798 1.85986 D1 -0.55870 0.00008 0.00000 0.00798 0.00844 -0.55025 D2 2.94253 0.00022 0.00000 0.00210 0.00319 2.94573 D3 1.12354 0.00025 0.00000 -0.00149 -0.00076 1.12278 D4 2.86901 -0.00006 0.00000 0.00482 0.00467 2.87369 D5 0.08706 0.00008 0.00000 -0.00106 -0.00058 0.08648 D6 -1.73193 0.00011 0.00000 -0.00465 -0.00453 -1.73647 D7 0.12505 -0.00002 0.00000 -0.00241 -0.00266 0.12239 D8 -2.80233 -0.00004 0.00000 -0.00297 -0.00338 -2.80571 D9 2.98034 0.00010 0.00000 0.00073 0.00106 2.98141 D10 0.05297 0.00008 0.00000 0.00017 0.00034 0.05331 D11 2.25915 0.00041 0.00000 -0.02387 -0.01990 2.23925 D12 -1.94848 0.00031 0.00000 -0.01618 -0.01560 -1.96408 D13 0.20671 0.00008 0.00000 -0.00651 -0.00698 0.19973 D14 -1.23101 0.00026 0.00000 -0.01830 -0.01487 -1.24588 D15 0.84454 0.00016 0.00000 -0.01060 -0.01057 0.83397 D16 2.99974 -0.00007 0.00000 -0.00093 -0.00195 2.99778 D17 0.55353 -0.00012 0.00000 -0.02643 -0.02189 0.53164 D18 2.62909 -0.00021 0.00000 -0.01874 -0.01759 2.61150 D19 -1.49890 -0.00045 0.00000 -0.00907 -0.00897 -1.50788 D20 -1.31371 0.00003 0.00000 0.01790 0.01804 -1.29568 D21 0.94638 0.00003 0.00000 0.02033 0.02020 0.96658 D22 2.97926 0.00023 0.00000 0.01950 0.01972 2.99898 D23 0.81595 0.00005 0.00000 0.02002 0.02076 0.83671 D24 3.07604 0.00006 0.00000 0.02244 0.02293 3.09897 D25 -1.17426 0.00025 0.00000 0.02162 0.02245 -1.15181 D26 2.85839 0.00000 0.00000 0.01674 0.01715 2.87554 D27 -1.16470 0.00000 0.00000 0.01916 0.01931 -1.14538 D28 0.86818 0.00020 0.00000 0.01833 0.01883 0.88702 D29 0.62818 -0.00023 0.00000 -0.00301 -0.00335 0.62484 D30 -2.73061 -0.00021 0.00000 -0.00236 -0.00252 -2.73313 D31 -3.03202 -0.00001 0.00000 -0.00204 -0.00215 -3.03417 D32 -0.10763 0.00001 0.00000 -0.00140 -0.00133 -0.10895 D33 -1.16224 0.00020 0.00000 0.00099 0.00063 -1.16161 D34 1.76215 0.00023 0.00000 0.00164 0.00146 1.76360 D35 -0.92514 0.00025 0.00000 0.00430 0.00460 -0.92054 D36 -3.07086 0.00028 0.00000 0.01357 0.01331 -3.05755 D37 1.17524 0.00031 0.00000 0.01212 0.01214 1.18738 D38 2.72299 0.00004 0.00000 0.00317 0.00335 2.72634 D39 0.57727 0.00006 0.00000 0.01243 0.01206 0.58933 D40 -1.45982 0.00009 0.00000 0.01099 0.01089 -1.44893 D41 0.89589 0.00012 0.00000 0.00402 0.00376 0.89965 D42 -1.24984 0.00014 0.00000 0.01328 0.01248 -1.23736 D43 2.99626 0.00017 0.00000 0.01184 0.01131 3.00757 D44 -1.55127 0.00004 0.00000 0.01371 0.01406 -1.53721 D45 0.67088 0.00012 0.00000 0.01524 0.01578 0.68667 D46 2.73227 -0.00016 0.00000 0.01330 0.01402 2.74628 D47 2.66348 0.00007 0.00000 0.01083 0.01096 2.67444 D48 -1.39755 0.00015 0.00000 0.01236 0.01269 -1.38487 D49 0.66383 -0.00013 0.00000 0.01042 0.01092 0.67475 D50 0.58436 0.00013 0.00000 0.01364 0.01355 0.59791 D51 2.80652 0.00021 0.00000 0.01517 0.01528 2.82179 D52 -1.41529 -0.00007 0.00000 0.01323 0.01351 -1.40178 D53 -0.15970 -0.00066 0.00000 0.12286 0.12331 -0.03638 D54 -2.26179 -0.00052 0.00000 0.11621 0.11807 -2.14372 D55 1.95656 -0.00050 0.00000 0.11051 0.11203 2.06859 D56 0.48053 -0.00019 0.00000 0.00000 -0.00019 0.48034 D57 2.63903 0.00006 0.00000 -0.00864 -0.00876 2.63027 D58 -1.58610 -0.00011 0.00000 -0.00756 -0.00755 -1.59365 D59 -1.63013 -0.00007 0.00000 0.02590 0.02492 -1.60521 D60 0.52838 0.00018 0.00000 0.01726 0.01635 0.54472 D61 2.58643 0.00000 0.00000 0.01834 0.01756 2.60399 D62 2.62780 -0.00029 0.00000 0.01373 0.01334 2.64115 D63 -1.49688 -0.00004 0.00000 0.00509 0.00477 -1.49211 D64 0.56117 -0.00022 0.00000 0.00617 0.00599 0.56716 D65 -2.14335 0.00011 0.00000 -0.15211 -0.14975 -2.29311 D66 -0.65590 0.00073 0.00000 -0.10145 -0.10168 -0.75757 D67 1.61982 0.00056 0.00000 0.01879 0.01835 1.63817 D68 -0.52860 0.00031 0.00000 0.02617 0.02520 -0.50340 D69 -2.62350 0.00043 0.00000 0.02242 0.02154 -2.60195 D70 0.47266 -0.00064 0.00000 -0.06380 -0.06029 0.41236 D71 -1.10917 -0.00021 0.00000 -0.02222 -0.02203 -1.13119 D72 0.35324 -0.00029 0.00000 -0.01797 -0.01817 0.33507 D73 -1.43169 -0.00041 0.00000 -0.02502 -0.02495 -1.45664 D74 2.21869 -0.00055 0.00000 -0.02074 -0.02034 2.19835 D75 2.03477 -0.00001 0.00000 -0.01053 -0.01084 2.02393 D76 0.24984 -0.00013 0.00000 -0.01759 -0.01762 0.23222 D77 -2.38296 -0.00027 0.00000 -0.01331 -0.01301 -2.39597 D78 -1.77411 0.00034 0.00000 -0.00574 -0.00589 -1.78000 D79 2.72415 0.00021 0.00000 -0.01279 -0.01267 2.71148 D80 0.09135 0.00008 0.00000 -0.00852 -0.00806 0.08329 D81 -2.31000 0.00042 0.00000 0.03000 0.02953 -2.28047 D82 2.31803 0.00012 0.00000 0.03259 0.03246 2.35049 D83 -0.25010 -0.00015 0.00000 0.02870 0.02827 -0.22183 D84 2.00123 -0.00010 0.00000 -0.01584 -0.01624 1.98499 D85 0.10475 -0.00004 0.00000 -0.01568 -0.01599 0.08875 D86 -2.59578 -0.00010 0.00000 -0.01265 -0.01255 -2.60833 D87 3.13819 -0.00012 0.00000 -0.01604 -0.01812 3.12007 D88 -2.58217 -0.00007 0.00000 0.00817 0.00952 -2.57264 D89 1.04487 -0.00042 0.00000 -0.02054 -0.02319 1.02168 D90 1.60769 -0.00037 0.00000 0.00367 0.00446 1.61215 D91 -1.00551 -0.00005 0.00000 -0.01841 -0.02132 -1.02683 D92 -0.44269 -0.00001 0.00000 0.00581 0.00632 -0.43636 D93 1.82871 -0.00007 0.00000 0.03454 0.03449 1.86320 D94 -2.35149 0.00026 0.00000 0.03723 0.03753 -2.31396 D95 -0.25948 0.00001 0.00000 0.03455 0.03437 -0.22511 D96 -1.76486 -0.00004 0.00000 -0.04261 -0.04276 -1.80763 D97 2.37746 -0.00031 0.00000 -0.04172 -0.04130 2.33616 D98 0.31491 0.00008 0.00000 -0.03912 -0.03865 0.27626 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.125894 0.001800 NO RMS Displacement 0.022851 0.001200 NO Predicted change in Energy= 7.038337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169219 1.172515 0.028960 2 6 0 0.755157 1.740802 0.892908 3 6 0 0.599109 -0.971273 0.758575 4 6 0 -0.198747 -0.230403 -0.098907 5 1 0 -0.661457 1.793289 -0.717578 6 1 0 -0.669193 -0.686892 -0.967332 7 6 0 1.212897 1.029415 2.154193 8 1 0 2.304423 0.999098 2.190379 9 1 0 0.859267 1.560264 3.045925 10 6 0 0.756487 -0.445249 2.174469 11 1 0 1.467372 -1.048515 2.744520 12 1 0 -0.219373 -0.542611 2.672548 13 1 0 0.675840 -2.048348 0.619214 14 1 0 0.916555 2.817268 0.866675 15 6 0 2.689602 -0.320130 0.005321 16 1 0 2.585569 -1.138344 -0.688933 17 6 0 2.623261 1.036330 -0.280244 18 1 0 2.268416 1.505769 -1.182386 19 6 0 4.413969 0.722330 1.044412 20 1 0 5.381949 0.619946 0.523519 21 1 0 4.569541 1.028398 2.086016 22 8 0 3.621346 1.718093 0.398500 23 8 0 3.691098 -0.498698 0.978509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387021 0.000000 3 C 2.391337 2.719881 0.000000 4 C 1.409043 2.404013 1.385907 0.000000 5 H 1.088567 2.145511 3.377996 2.166145 0.000000 6 H 2.167941 3.373865 2.160606 1.088056 2.492737 7 C 2.539161 1.518696 2.515401 2.942166 3.513371 8 H 3.289485 2.152622 2.973302 3.608097 4.228877 9 H 3.210951 2.163080 3.421745 3.770391 4.065816 10 C 2.842060 2.534013 1.518627 2.475252 3.922443 11 H 3.871133 3.422865 2.168831 3.395635 4.959222 12 H 3.151623 3.054636 2.125314 2.789061 4.140631 13 H 3.381788 3.799850 1.088760 2.141384 4.281770 14 H 2.141468 1.088815 3.803355 3.385934 2.459373 15 C 3.225121 2.962656 2.315500 2.891622 4.027247 16 H 3.666647 3.760600 2.463578 2.987458 4.374754 17 C 2.812846 2.315682 3.034273 3.098585 3.399062 18 H 2.742349 2.579155 3.562254 3.205482 2.980414 19 C 4.715869 3.800941 4.183677 4.846858 5.478277 20 H 5.600481 4.774932 5.046067 5.679320 6.280113 21 H 5.167987 4.059625 4.639517 5.393982 5.984024 22 O 3.847415 2.908608 4.061560 4.317078 4.426476 23 O 4.312383 3.693568 3.135618 4.045208 5.203331 6 7 8 9 10 6 H 0.000000 7 C 4.028882 0.000000 8 H 4.653612 1.092546 0.000000 9 H 4.846869 1.096377 1.770690 0.000000 10 C 3.458594 1.543812 2.117192 2.189082 0.000000 11 H 4.298084 2.175094 2.280449 2.695619 1.092815 12 H 3.670407 2.188917 2.996482 2.392688 1.099938 13 H 2.485922 3.480979 3.795757 4.352546 2.235006 14 H 4.261141 2.223048 2.642747 2.516440 3.518518 15 C 3.515974 2.935911 2.581318 4.016376 2.908229 16 H 3.297695 3.829722 3.596963 4.920546 3.467708 17 C 3.779133 2.813478 2.491390 3.801261 3.421337 18 H 3.671996 3.531825 3.410800 4.457273 4.166639 19 C 5.645490 3.401878 2.416614 4.164624 4.002180 20 H 6.367636 4.495304 3.520418 5.263211 5.025453 21 H 6.301547 3.357336 2.267710 3.869165 4.088868 22 O 5.104722 3.058981 2.337107 3.829210 4.005189 23 O 4.778479 3.139879 2.373793 4.066055 3.169404 11 12 13 14 15 11 H 0.000000 12 H 1.762449 0.000000 13 H 2.478531 2.699043 0.000000 14 H 4.332895 3.979987 4.877848 0.000000 15 C 3.086681 3.952940 2.723755 3.705252 0.000000 16 H 3.612068 4.418389 2.487252 4.566442 1.078094 17 C 3.851215 4.392335 3.757222 2.720296 1.387780 18 H 4.752539 5.024487 4.291131 2.783201 2.218547 19 C 3.835191 5.071367 4.672372 4.080719 2.267129 20 H 4.800054 6.111029 5.410768 4.988560 2.898449 21 H 3.790863 5.074030 5.174821 4.246311 3.111589 22 O 4.218713 5.003320 4.786523 2.956902 2.275322 23 O 2.892413 4.261864 3.409148 4.325070 1.407827 16 17 18 19 20 16 H 0.000000 17 C 2.213065 0.000000 18 H 2.708397 1.077102 0.000000 19 C 3.132034 2.249432 3.189954 0.000000 20 H 3.518716 2.903407 3.659083 1.103992 0.000000 21 H 4.041195 3.063863 4.025607 1.096731 1.807827 22 O 3.227162 1.386242 2.091579 1.427234 2.078769 23 O 2.100406 2.254118 3.272825 1.420491 2.077825 21 22 23 21 H 0.000000 22 O 2.054863 0.000000 23 O 2.080927 2.292475 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 1.946933 -1.172696 -0.288007 2 6 0 0.963435 -1.241801 0.687587 3 6 0 1.439327 1.153616 -0.509600 4 6 0 2.142159 0.048584 -0.963108 5 1 0 2.360737 -2.090600 -0.701767 6 1 0 2.661674 0.063816 -1.919004 7 6 0 0.595614 -0.038692 1.538276 8 1 0 -0.484567 0.122651 1.509379 9 1 0 0.885613 -0.202225 2.582880 10 6 0 1.223502 1.260648 0.989797 11 1 0 0.590174 2.115691 1.238878 12 1 0 2.204988 1.442457 1.451852 13 1 0 1.490428 2.085569 -1.070180 14 1 0 0.675632 -2.213640 1.085352 15 6 0 -0.715027 0.487567 -1.035602 16 1 0 -0.516168 0.941680 -1.992954 17 6 0 -0.810359 -0.867852 -0.753316 18 1 0 -0.515357 -1.695564 -1.376224 19 6 0 -2.548704 0.144933 0.252849 20 1 0 -3.498753 0.134757 -0.309379 21 1 0 -2.737410 0.301593 1.321805 22 8 0 -1.880846 -1.106423 0.094510 23 8 0 -1.686438 1.149920 -0.261247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9667182 1.0016436 0.9319330 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 651.3475298542 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= 0.999967 -0.007098 0.003097 -0.002482 Ang= -0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.480241601 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491978 0.000807477 -0.000063540 2 6 -0.002002925 0.001225681 0.001843898 3 6 -0.005254258 -0.002139519 0.002707186 4 6 -0.000237410 -0.000224904 -0.000331168 5 1 0.000013823 0.000039030 -0.000019865 6 1 -0.000010049 -0.000020225 0.000006727 7 6 0.001176301 -0.007879482 -0.003653206 8 1 -0.002163113 0.010651812 0.005511831 9 1 -0.000312312 0.000146667 -0.000124927 10 6 0.000122355 0.000906534 -0.001272751 11 1 0.000919326 -0.000624349 0.000547869 12 1 0.000061409 0.000070703 0.000046029 13 1 -0.000018837 -0.000030763 0.000145759 14 1 0.000108836 0.000020115 -0.000143648 15 6 0.004864040 0.002044322 -0.003075749 16 1 -0.000135184 0.000092288 -0.000132599 17 6 0.002063203 -0.000889867 -0.001355198 18 1 0.000114886 0.000045719 -0.000009105 19 6 0.000728842 0.000707811 -0.000619613 20 1 -0.000084337 0.000304580 -0.000169236 21 1 0.000263490 -0.003438041 -0.000799818 22 8 -0.000063706 -0.001080314 0.000096014 23 8 0.000337600 -0.000735274 0.000865110 ------------------------------------------------------------------- Cartesian Forces: Max 0.010651812 RMS 0.002219723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004916404 RMS 0.000518107 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 --- -0.00070 0.00243 0.00379 0.00767 0.01339 Eigenvalues --- 0.01399 0.01416 0.01530 0.01596 0.01628 Eigenvalues --- 0.01883 0.02101 0.02258 0.02332 0.02584 Eigenvalues --- 0.03101 0.03307 0.03401 0.03838 0.04237 Eigenvalues --- 0.04394 0.04610 0.04909 0.05166 0.05286 Eigenvalues --- 0.05773 0.05857 0.06326 0.07135 0.07333 Eigenvalues --- 0.08869 0.09240 0.10650 0.11802 0.11933 Eigenvalues --- 0.12282 0.14824 0.16269 0.17716 0.19730 Eigenvalues --- 0.22888 0.23891 0.26331 0.27299 0.29087 Eigenvalues --- 0.30113 0.31576 0.32125 0.32559 0.32904 Eigenvalues --- 0.34379 0.35291 0.35304 0.35455 0.35480 Eigenvalues --- 0.36170 0.38191 0.38352 0.41107 0.41180 Eigenvalues --- 0.434731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D54 D53 D55 D66 1 0.44497 -0.41460 -0.41364 -0.40211 0.39591 R15 R18 D96 D94 D93 1 0.20687 0.17761 0.07195 -0.07096 -0.07087 RFO step: Lambda0=3.879422411D-04 Lambda=-1.04309829D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01054485 RMS(Int)= 0.01853784 Iteration 2 RMS(Cart)= 0.00646554 RMS(Int)= 0.00412742 Iteration 3 RMS(Cart)= 0.00300489 RMS(Int)= 0.00128379 Iteration 4 RMS(Cart)= 0.00005188 RMS(Int)= 0.00126757 Iteration 5 RMS(Cart)= 0.00000139 RMS(Int)= 0.00126756 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126756 Iteration 1 RMS(Cart)= 0.00012304 RMS(Int)= 0.00007014 Iteration 2 RMS(Cart)= 0.00004235 RMS(Int)= 0.00007768 Iteration 3 RMS(Cart)= 0.00001476 RMS(Int)= 0.00008335 Iteration 4 RMS(Cart)= 0.00000515 RMS(Int)= 0.00008561 Iteration 5 RMS(Cart)= 0.00000180 RMS(Int)= 0.00008643 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00008672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62109 0.00041 0.00000 0.00009 -0.00016 2.62093 R2 2.66270 0.00081 0.00000 0.00157 0.00053 2.66324 R3 2.05709 0.00003 0.00000 -0.00003 -0.00003 2.05707 R4 2.86992 0.00012 0.00000 0.00201 0.00259 2.87251 R5 2.05756 0.00004 0.00000 0.00009 0.00009 2.05766 R6 4.37600 0.00307 0.00000 0.00000 0.00000 4.37601 R7 2.61898 0.00062 0.00000 0.00147 0.00084 2.61983 R8 2.86979 -0.00016 0.00000 -0.00096 -0.00015 2.86964 R9 2.05746 0.00001 0.00000 0.00003 0.00003 2.05749 R10 4.37566 0.00492 0.00000 0.00000 0.00000 4.37566 R11 2.05613 0.00001 0.00000 0.00005 0.00005 2.05617 R12 2.06461 -0.00100 0.00000 -0.00978 -0.00791 2.05670 R13 2.07185 0.00007 0.00000 -0.00024 -0.00024 2.07161 R14 2.91738 -0.00004 0.00000 -0.00414 -0.00350 2.91388 R15 4.28535 0.00126 0.00000 -0.15127 -0.14940 4.13595 R16 2.06512 0.00124 0.00000 0.00544 0.00509 2.07021 R17 2.07858 -0.00004 0.00000 0.00016 0.00016 2.07875 R18 7.16369 0.00002 0.00000 -0.20042 -0.20091 6.96279 R19 2.03730 0.00003 0.00000 -0.00026 -0.00026 2.03705 R20 2.62252 -0.00057 0.00000 -0.00099 -0.00021 2.62231 R21 2.66041 0.00072 0.00000 0.00076 -0.00118 2.65922 R22 2.03543 -0.00001 0.00000 0.00009 0.00009 2.03551 R23 2.61962 -0.00032 0.00000 -0.00127 -0.00113 2.61849 R24 2.08624 -0.00002 0.00000 -0.00119 -0.00119 2.08505 R25 2.07252 0.00060 0.00000 0.00538 0.00354 2.07606 R26 2.69708 -0.00045 0.00000 -0.00259 -0.00197 2.69511 R27 2.68434 0.00019 0.00000 0.00636 0.00466 2.68900 A1 2.06966 -0.00004 0.00000 -0.00187 -0.00133 2.06833 A2 2.08850 -0.00002 0.00000 0.00141 0.00115 2.08965 A3 2.08987 0.00008 0.00000 0.00065 0.00057 2.09045 A4 2.12499 -0.00008 0.00000 0.00020 0.00090 2.12588 A5 2.08157 -0.00005 0.00000 0.00030 0.00006 2.08163 A6 1.66838 0.00041 0.00000 0.00639 0.00525 1.67364 A7 2.02466 0.00009 0.00000 0.00000 -0.00067 2.02399 A8 1.60590 -0.00014 0.00000 -0.00679 -0.00590 1.60000 A9 1.74059 -0.00016 0.00000 -0.00136 -0.00039 1.74020 A10 2.03908 -0.00007 0.00000 0.00095 0.00118 2.04026 A11 2.08313 0.00007 0.00000 0.00027 -0.00006 2.08307 A12 1.73975 0.00000 0.00000 -0.00053 -0.00139 1.73836 A13 2.04283 0.00009 0.00000 -0.00186 -0.00164 2.04120 A14 1.68337 -0.00033 0.00000 -0.00036 0.00009 1.68346 A15 1.74460 0.00013 0.00000 0.00210 0.00231 1.74691 A16 2.05335 -0.00006 0.00000 0.00149 0.00136 2.05470 A17 2.09349 0.00005 0.00000 -0.00021 -0.00007 2.09341 A18 2.11584 0.00001 0.00000 -0.00109 -0.00105 2.11479 A19 1.91944 0.00001 0.00000 -0.01066 -0.01131 1.90814 A20 1.92994 -0.00028 0.00000 0.00145 0.00234 1.93228 A21 1.94899 0.00013 0.00000 0.00218 0.00102 1.95001 A22 1.88466 -0.00013 0.00000 0.00731 0.00391 1.88857 A23 1.84255 0.00023 0.00000 -0.00812 -0.00305 1.83950 A24 1.93527 0.00006 0.00000 0.00739 0.00661 1.94188 A25 3.05258 0.00019 0.00000 0.05111 0.05025 3.10284 A26 1.92758 0.00036 0.00000 0.00061 0.00116 1.92874 A27 1.94180 0.00024 0.00000 -0.00084 -0.00164 1.94015 A28 1.87506 -0.00034 0.00000 -0.00109 -0.00138 1.87368 A29 1.91967 -0.00025 0.00000 -0.00059 0.00005 1.91972 A30 1.93134 -0.00010 0.00000 0.00118 0.00064 1.93199 A31 1.86717 0.00008 0.00000 0.00073 0.00114 1.86831 A32 1.71053 0.00005 0.00000 0.00845 0.00768 1.71821 A33 1.47961 0.00044 0.00000 0.00323 0.00306 1.48267 A34 1.87407 -0.00027 0.00000 0.00225 0.00214 1.87620 A35 1.96244 -0.00061 0.00000 -0.00984 -0.00980 1.95263 A36 2.22018 -0.00007 0.00000 -0.00111 -0.00078 2.21940 A37 2.00153 0.00002 0.00000 -0.00069 -0.00113 2.00040 A38 1.87573 0.00028 0.00000 0.00355 0.00381 1.87954 A39 1.80459 0.00015 0.00000 0.00311 0.00284 1.80743 A40 1.59676 0.00003 0.00000 0.00295 0.00289 1.59965 A41 1.75500 -0.00023 0.00000 0.00384 0.00486 1.75986 A42 2.23203 0.00006 0.00000 0.00015 -0.00007 2.23196 A43 1.92361 -0.00020 0.00000 -0.00169 -0.00211 1.92150 A44 2.01856 0.00016 0.00000 -0.00336 -0.00304 2.01552 A45 1.92796 0.00029 0.00000 -0.00032 -0.00042 1.92754 A46 1.91570 -0.00010 0.00000 -0.00080 -0.00028 1.91542 A47 1.92259 0.00008 0.00000 0.00227 0.00181 1.92441 A48 1.89008 -0.00001 0.00000 0.00229 0.00241 1.89249 A49 1.93492 -0.00025 0.00000 -0.00353 -0.00403 1.93089 A50 1.87141 -0.00001 0.00000 0.00009 0.00057 1.87198 A51 0.58725 0.00013 0.00000 0.02339 0.02722 0.61448 A52 1.46903 0.00053 0.00000 0.02326 0.02589 1.49492 A53 1.46661 0.00061 0.00000 0.04181 0.04250 1.50911 A54 1.85283 0.00043 0.00000 0.00932 0.00778 1.86061 A55 1.85986 -0.00049 0.00000 0.00485 0.00428 1.86414 D1 -0.55025 0.00010 0.00000 0.00257 0.00308 -0.54717 D2 2.94573 0.00023 0.00000 0.00092 0.00228 2.94800 D3 1.12278 0.00018 0.00000 -0.00142 -0.00045 1.12232 D4 2.87369 -0.00002 0.00000 0.00170 0.00144 2.87513 D5 0.08648 0.00010 0.00000 0.00005 0.00064 0.08712 D6 -1.73647 0.00005 0.00000 -0.00229 -0.00209 -1.73856 D7 0.12239 -0.00007 0.00000 -0.00228 -0.00264 0.11975 D8 -2.80571 -0.00007 0.00000 -0.00315 -0.00372 -2.80942 D9 2.98141 0.00005 0.00000 -0.00129 -0.00091 2.98050 D10 0.05331 0.00004 0.00000 -0.00216 -0.00198 0.05133 D11 2.23925 0.00055 0.00000 -0.01402 -0.00919 2.23006 D12 -1.96408 0.00021 0.00000 -0.01080 -0.01005 -1.97413 D13 0.19973 0.00018 0.00000 0.00141 0.00101 0.20074 D14 -1.24588 0.00040 0.00000 -0.01237 -0.00829 -1.25417 D15 0.83397 0.00006 0.00000 -0.00915 -0.00914 0.82483 D16 2.99778 0.00003 0.00000 0.00305 0.00191 2.99969 D17 0.53164 0.00016 0.00000 -0.01732 -0.01180 0.51984 D18 2.61150 -0.00017 0.00000 -0.01411 -0.01265 2.59885 D19 -1.50788 -0.00021 0.00000 -0.00190 -0.00160 -1.50947 D20 -1.29568 -0.00005 0.00000 0.01540 0.01555 -1.28013 D21 0.96658 0.00006 0.00000 0.01726 0.01711 0.98369 D22 2.99898 0.00020 0.00000 0.01494 0.01525 3.01423 D23 0.83671 -0.00011 0.00000 0.01533 0.01617 0.85288 D24 3.09897 0.00000 0.00000 0.01718 0.01773 3.11670 D25 -1.15181 0.00014 0.00000 0.01486 0.01586 -1.13595 D26 2.87554 -0.00007 0.00000 0.01373 0.01421 2.88975 D27 -1.14538 0.00004 0.00000 0.01559 0.01576 -1.12962 D28 0.88702 0.00018 0.00000 0.01327 0.01390 0.90092 D29 0.62484 -0.00022 0.00000 -0.00088 -0.00129 0.62354 D30 -2.73313 -0.00021 0.00000 0.00012 -0.00008 -2.73321 D31 -3.03417 -0.00001 0.00000 -0.00272 -0.00282 -3.03699 D32 -0.10895 0.00001 0.00000 -0.00171 -0.00161 -0.11056 D33 -1.16161 0.00018 0.00000 -0.00045 -0.00096 -1.16257 D34 1.76360 0.00019 0.00000 0.00056 0.00025 1.76386 D35 -0.92054 0.00030 0.00000 0.00431 0.00475 -0.91578 D36 -3.05755 0.00020 0.00000 0.00521 0.00501 -3.05254 D37 1.18738 0.00017 0.00000 0.00543 0.00536 1.19274 D38 2.72634 0.00009 0.00000 0.00549 0.00580 2.73214 D39 0.58933 -0.00001 0.00000 0.00639 0.00605 0.59538 D40 -1.44893 -0.00003 0.00000 0.00661 0.00640 -1.44252 D41 0.89965 0.00010 0.00000 0.00374 0.00350 0.90315 D42 -1.23736 0.00000 0.00000 0.00464 0.00375 -1.23361 D43 3.00757 -0.00002 0.00000 0.00486 0.00411 3.01168 D44 -1.53721 0.00002 0.00000 0.01481 0.01524 -1.52198 D45 0.68667 0.00005 0.00000 0.01497 0.01569 0.70236 D46 2.74628 -0.00013 0.00000 0.01509 0.01608 2.76236 D47 2.67444 0.00017 0.00000 0.01403 0.01430 2.68874 D48 -1.38487 0.00021 0.00000 0.01418 0.01475 -1.37011 D49 0.67475 0.00003 0.00000 0.01431 0.01514 0.68989 D50 0.59791 0.00013 0.00000 0.01558 0.01545 0.61337 D51 2.82179 0.00017 0.00000 0.01574 0.01591 2.83770 D52 -1.40178 -0.00001 0.00000 0.01587 0.01629 -1.38548 D53 -0.03638 -0.00055 0.00000 0.23390 0.23439 0.19801 D54 -2.14372 -0.00014 0.00000 0.23397 0.23586 -1.90786 D55 2.06859 -0.00026 0.00000 0.22599 0.22784 2.29643 D56 0.48034 -0.00019 0.00000 -0.00362 -0.00397 0.47637 D57 2.63027 0.00019 0.00000 -0.00467 -0.00522 2.62505 D58 -1.59365 0.00007 0.00000 -0.00341 -0.00340 -1.59704 D59 -1.60521 -0.00041 0.00000 0.01303 0.01095 -1.59426 D60 0.54472 -0.00003 0.00000 0.01199 0.00970 0.55442 D61 2.60399 -0.00015 0.00000 0.01325 0.01152 2.61551 D62 2.64115 -0.00041 0.00000 0.00526 0.00472 2.64587 D63 -1.49211 -0.00003 0.00000 0.00422 0.00347 -1.48864 D64 0.56716 -0.00015 0.00000 0.00548 0.00529 0.57245 D65 -2.29311 0.00005 0.00000 -0.25369 -0.25021 -2.54331 D66 -0.75757 0.00034 0.00000 -0.21423 -0.21444 -0.97202 D67 1.63817 0.00055 0.00000 0.01702 0.01589 1.65406 D68 -0.50340 0.00010 0.00000 0.01723 0.01550 -0.48791 D69 -2.60195 0.00032 0.00000 0.01569 0.01401 -2.58794 D70 0.41236 -0.00021 0.00000 -0.04380 -0.03785 0.37451 D71 -1.13119 -0.00025 0.00000 -0.02159 -0.02088 -1.15208 D72 0.33507 -0.00027 0.00000 -0.01705 -0.01733 0.31774 D73 -1.45664 -0.00046 0.00000 -0.02370 -0.02358 -1.48022 D74 2.19835 -0.00054 0.00000 -0.01192 -0.01133 2.18702 D75 2.02393 0.00006 0.00000 -0.01143 -0.01189 2.01204 D76 0.23222 -0.00013 0.00000 -0.01809 -0.01815 0.21408 D77 -2.39597 -0.00021 0.00000 -0.00630 -0.00589 -2.40187 D78 -1.78000 0.00045 0.00000 -0.00860 -0.00900 -1.78899 D79 2.71148 0.00026 0.00000 -0.01525 -0.01525 2.69623 D80 0.08329 0.00018 0.00000 -0.00347 -0.00300 0.08029 D81 -2.28047 0.00044 0.00000 0.03585 0.03525 -2.24521 D82 2.35049 0.00022 0.00000 0.03719 0.03696 2.38745 D83 -0.22183 -0.00007 0.00000 0.03520 0.03463 -0.18720 D84 1.98499 -0.00015 0.00000 -0.02432 -0.02469 1.96030 D85 0.08875 -0.00015 0.00000 -0.02898 -0.02937 0.05939 D86 -2.60833 -0.00020 0.00000 -0.01985 -0.01971 -2.62804 D87 3.12007 -0.00030 0.00000 -0.01648 -0.01879 3.10128 D88 -2.57264 -0.00020 0.00000 0.00508 0.00656 -2.56608 D89 1.02168 -0.00034 0.00000 -0.01674 -0.01970 1.00198 D90 1.61215 -0.00024 0.00000 0.00481 0.00565 1.61780 D91 -1.02683 -0.00018 0.00000 -0.01622 -0.01953 -1.04636 D92 -0.43636 -0.00008 0.00000 0.00533 0.00582 -0.43054 D93 1.86320 0.00008 0.00000 0.05320 0.05309 1.91629 D94 -2.31396 0.00036 0.00000 0.05375 0.05388 -2.26007 D95 -0.22511 0.00005 0.00000 0.05087 0.05073 -0.17438 D96 -1.80763 -0.00001 0.00000 -0.05425 -0.05424 -1.86187 D97 2.33616 -0.00025 0.00000 -0.05301 -0.05222 2.28394 D98 0.27626 -0.00009 0.00000 -0.05388 -0.05322 0.22304 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.130402 0.001800 NO RMS Displacement 0.019993 0.001200 NO Predicted change in Energy= 2.220156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175297 1.170623 0.030040 2 6 0 0.753917 1.742801 0.886056 3 6 0 0.603590 -0.970395 0.761849 4 6 0 -0.203000 -0.233193 -0.091332 5 1 0 -0.674502 1.787562 -0.715029 6 1 0 -0.681031 -0.694500 -0.953074 7 6 0 1.224348 1.035105 2.146401 8 1 0 2.312255 1.006225 2.158573 9 1 0 0.885882 1.570654 3.041045 10 6 0 0.775356 -0.439775 2.174270 11 1 0 1.497855 -1.040662 2.737361 12 1 0 -0.194601 -0.541295 2.683123 13 1 0 0.678260 -2.048222 0.627125 14 1 0 0.912722 2.819616 0.856437 15 6 0 2.685108 -0.319188 -0.015811 16 1 0 2.570877 -1.129419 -0.717574 17 6 0 2.622481 1.040184 -0.287478 18 1 0 2.275857 1.519489 -1.187681 19 6 0 4.397454 0.712971 1.063789 20 1 0 5.389643 0.629171 0.588457 21 1 0 4.500535 1.003030 2.118386 22 8 0 3.625633 1.708865 0.395579 23 8 0 3.690528 -0.516593 0.948750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386936 0.000000 3 C 2.392940 2.720194 0.000000 4 C 1.409325 2.403234 1.386352 0.000000 5 H 1.088554 2.146127 3.379499 2.166741 0.000000 6 H 2.168171 3.373710 2.160400 1.088080 2.493460 7 C 2.540935 1.520068 2.514826 2.941658 3.515623 8 H 3.278047 2.142489 2.962667 3.595099 4.217676 9 H 3.217495 2.165878 3.425107 3.775092 4.073075 10 C 2.845144 2.534481 1.518550 2.476451 3.925706 11 H 3.875410 3.424681 2.169630 3.398002 4.963566 12 H 3.157512 3.057161 2.124272 2.791523 4.147448 13 H 3.383198 3.800609 1.088778 2.141759 4.283058 14 H 2.141471 1.088865 3.803773 3.385668 2.460472 15 C 3.225454 2.965580 2.315500 2.890376 4.026697 16 H 3.659316 3.758008 2.466617 2.981576 4.363631 17 C 2.818757 2.315682 3.036352 3.105368 3.407561 18 H 2.759114 2.581967 3.577242 3.227787 2.999980 19 C 4.710428 3.790448 4.161525 4.836704 5.481211 20 H 5.619035 4.776892 5.049255 5.699425 6.309898 21 H 5.123736 4.012859 4.573924 5.341755 5.951868 22 O 3.856215 2.913498 4.055284 4.320545 4.441937 23 O 4.316866 3.705736 3.125709 4.040007 5.208722 6 7 8 9 10 6 H 0.000000 7 C 4.028492 0.000000 8 H 4.640536 1.088358 0.000000 9 H 4.851715 1.096249 1.769711 0.000000 10 C 3.459224 1.541960 2.110266 2.192109 0.000000 11 H 4.299614 2.175511 2.277716 2.699206 1.095510 12 H 3.671787 2.187813 2.992373 2.399142 1.100025 13 H 2.485410 3.480419 3.787469 4.355041 2.233872 14 H 4.261854 2.223870 2.634889 2.516573 3.518407 15 C 3.514287 2.939913 2.573652 4.019091 2.908290 16 H 3.289304 3.834143 3.591668 4.925122 3.473077 17 C 3.790163 2.806879 2.465879 3.791602 3.415019 18 H 3.701347 3.529363 3.385585 4.451604 4.170484 19 C 5.642669 3.368148 2.373311 4.120231 3.959999 20 H 6.401680 4.465608 3.475307 5.213967 4.994907 21 H 6.258123 3.276464 2.188652 3.773489 3.995219 22 O 5.112962 3.047212 2.307990 3.811015 3.988042 23 O 4.770652 3.150266 2.383754 4.074352 3.163231 11 12 13 14 15 11 H 0.000000 12 H 1.765423 0.000000 13 H 2.477904 2.694410 0.000000 14 H 4.333821 3.982295 4.878874 0.000000 15 C 3.083837 3.953012 2.725870 3.708674 0.000000 16 H 3.618816 4.422500 2.496881 4.563099 1.077958 17 C 3.839838 4.388793 3.762280 2.719963 1.387666 18 H 4.750328 5.033202 4.309803 2.779728 2.218446 19 C 3.779385 5.028160 4.652663 4.077291 2.272227 20 H 4.748910 6.077944 5.419139 4.991261 2.928999 21 H 3.684549 4.974754 5.113100 4.214843 3.098198 22 O 4.191812 4.989015 4.780829 2.967498 2.273066 23 O 2.877776 4.254750 3.394568 4.342237 1.407201 16 17 18 19 20 16 H 0.000000 17 C 2.212425 0.000000 18 H 2.706428 1.077148 0.000000 19 C 3.147068 2.254666 3.196993 0.000000 20 H 3.569845 2.931447 3.693644 1.103360 0.000000 21 H 4.039008 3.052318 4.018209 1.098606 1.808581 22 O 3.226062 1.385646 2.089132 1.426190 2.077180 23 O 2.099002 2.256665 3.272807 1.422956 2.080763 21 22 23 21 H 0.000000 22 O 2.057114 0.000000 23 O 2.081685 2.294095 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 1.958860 -1.159403 -0.295732 2 6 0 0.970090 -1.250111 0.672615 3 6 0 1.429781 1.166308 -0.488876 4 6 0 2.146972 0.073795 -0.951502 5 1 0 2.384411 -2.067352 -0.719387 6 1 0 2.674839 0.108339 -1.902333 7 6 0 0.583378 -0.060712 1.536556 8 1 0 -0.494090 0.084871 1.487639 9 1 0 0.858149 -0.236146 2.583210 10 6 0 1.198105 1.251515 1.009476 11 1 0 0.548934 2.097110 1.261841 12 1 0 2.173183 1.441308 1.481977 13 1 0 1.478910 2.106986 -1.034907 14 1 0 0.689175 -2.229572 1.056501 15 6 0 -0.712367 0.485702 -1.045220 16 1 0 -0.506043 0.940103 -2.000701 17 6 0 -0.805561 -0.870053 -0.764397 18 1 0 -0.515809 -1.696773 -1.391156 19 6 0 -2.531794 0.144206 0.272384 20 1 0 -3.507771 0.139305 -0.242250 21 1 0 -2.667635 0.302221 1.351047 22 8 0 -1.878778 -1.108854 0.078926 23 8 0 -1.688849 1.149120 -0.279338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9629762 1.0044851 0.9349052 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 651.6056910586 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= 0.999984 -0.005090 0.001349 -0.002072 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.480017905 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319708 0.000294140 0.000057509 2 6 -0.002057608 0.001237965 0.002004300 3 6 -0.005250705 -0.001698265 0.002294204 4 6 -0.000248601 -0.000217398 -0.000214017 5 1 0.000013607 0.000024944 0.000005206 6 1 -0.000010740 -0.000006792 -0.000001761 7 6 -0.000191355 -0.007154763 -0.005176801 8 1 -0.000176692 0.010884157 0.006899368 9 1 -0.000440261 -0.000128708 -0.000057652 10 6 0.000357506 -0.000541021 -0.000248095 11 1 -0.000329660 0.000319168 -0.000178928 12 1 0.000175555 -0.000040469 0.000190610 13 1 0.000026163 -0.000006108 0.000047809 14 1 0.000084511 0.000003740 -0.000101611 15 6 0.004650052 0.001586172 -0.002415908 16 1 -0.000040215 0.000052326 -0.000077459 17 6 0.002253674 -0.001410781 -0.001533440 18 1 -0.000019725 -0.000007431 0.000011375 19 6 0.000401599 -0.000117671 -0.000025765 20 1 -0.000048885 0.000009117 -0.000084403 21 1 0.000679584 -0.003349517 -0.001778893 22 8 0.000165557 0.000131240 0.000233960 23 8 0.000326347 0.000135955 0.000150391 ------------------------------------------------------------------- Cartesian Forces: Max 0.010884157 RMS 0.002238288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004882534 RMS 0.000498365 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 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 --- -0.00080 0.00215 0.00379 0.00764 0.01321 Eigenvalues --- 0.01400 0.01404 0.01529 0.01600 0.01614 Eigenvalues --- 0.01886 0.02083 0.02189 0.02343 0.02590 Eigenvalues --- 0.02893 0.03293 0.03391 0.03807 0.04236 Eigenvalues --- 0.04396 0.04611 0.04903 0.05168 0.05286 Eigenvalues --- 0.05782 0.05866 0.06338 0.07132 0.07343 Eigenvalues --- 0.08874 0.09247 0.10615 0.11804 0.11932 Eigenvalues --- 0.12280 0.14843 0.16304 0.17750 0.19791 Eigenvalues --- 0.22829 0.23928 0.26377 0.27286 0.29239 Eigenvalues --- 0.30217 0.31637 0.32139 0.32565 0.32909 Eigenvalues --- 0.34405 0.35289 0.35304 0.35455 0.35480 Eigenvalues --- 0.36159 0.38192 0.38351 0.41117 0.41208 Eigenvalues --- 0.434921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D54 D53 D55 D66 1 0.43116 -0.39858 -0.38859 -0.37987 0.35897 R18 R15 A25 D70 D96 1 0.28652 0.20102 -0.14646 0.07249 0.07145 RFO step: Lambda0=1.099180929D-06 Lambda=-1.95232265D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127512 RMS(Int)= 0.01110639 Iteration 2 RMS(Cart)= 0.00004903 RMS(Int)= 0.01105892 Iteration 3 RMS(Cart)= 0.00004858 RMS(Int)= 0.01101189 Iteration 4 RMS(Cart)= 0.00004815 RMS(Int)= 0.01096528 Iteration 5 RMS(Cart)= 0.00004771 RMS(Int)= 0.01091908 Iteration 6 RMS(Cart)= 0.00004729 RMS(Int)= 0.01087330 Iteration 7 RMS(Cart)= 0.00004687 RMS(Int)= 0.01082793 Iteration 8 RMS(Cart)= 0.00004646 RMS(Int)= 0.01078295 Iteration 9 RMS(Cart)= 0.00004605 RMS(Int)= 0.01073837 Iteration 10 RMS(Cart)= 0.00004564 RMS(Int)= 0.01069419 Iteration 11 RMS(Cart)= 0.00004525 RMS(Int)= 0.01065038 Iteration 12 RMS(Cart)= 0.00004485 RMS(Int)= 0.01060696 Iteration 13 RMS(Cart)= 0.00004447 RMS(Int)= 0.01056391 Iteration 14 RMS(Cart)= 0.00004409 RMS(Int)= 0.01052123 Iteration 15 RMS(Cart)= 0.00004371 RMS(Int)= 0.01047891 Iteration 16 RMS(Cart)= 0.00004334 RMS(Int)= 0.01043695 Iteration 17 RMS(Cart)= 0.00004297 RMS(Int)= 0.01039535 Iteration 18 RMS(Cart)= 0.00004261 RMS(Int)= 0.01035410 Iteration 19 RMS(Cart)= 0.00004225 RMS(Int)= 0.01031320 Iteration 20 RMS(Cart)= 0.00004190 RMS(Int)= 0.01027263 Iteration 21 RMS(Cart)= 0.00004155 RMS(Int)= 0.01023240 Iteration 22 RMS(Cart)= 0.00004121 RMS(Int)= 0.01019251 Iteration 23 RMS(Cart)= 0.00004087 RMS(Int)= 0.01015294 Iteration 24 RMS(Cart)= 0.00004053 RMS(Int)= 0.01011370 Iteration 25 RMS(Cart)= 0.00004020 RMS(Int)= 0.01007478 Iteration 26 RMS(Cart)= 0.00003988 RMS(Int)= 0.01003617 Iteration 27 RMS(Cart)= 0.00003956 RMS(Int)= 0.00999788 Iteration 28 RMS(Cart)= 0.00003924 RMS(Int)= 0.00995989 Iteration 29 RMS(Cart)= 0.00003892 RMS(Int)= 0.00992221 Iteration 30 RMS(Cart)= 0.00003861 RMS(Int)= 0.00988483 Iteration 31 RMS(Cart)= 0.00003831 RMS(Int)= 0.00984774 Iteration 32 RMS(Cart)= 0.00003800 RMS(Int)= 0.00981095 Iteration 33 RMS(Cart)= 0.00003770 RMS(Int)= 0.00977445 Iteration 34 RMS(Cart)= 0.00003741 RMS(Int)= 0.00973823 Iteration 35 RMS(Cart)= 0.00003712 RMS(Int)= 0.00970230 Iteration 36 RMS(Cart)= 0.00003683 RMS(Int)= 0.00966664 Iteration 37 RMS(Cart)= 0.00003654 RMS(Int)= 0.00963126 Iteration 38 RMS(Cart)= 0.00003626 RMS(Int)= 0.00959616 Iteration 39 RMS(Cart)= 0.00003598 RMS(Int)= 0.00956132 Iteration 40 RMS(Cart)= 0.00003571 RMS(Int)= 0.00952675 Iteration 41 RMS(Cart)= 0.00003544 RMS(Int)= 0.00949244 Iteration 42 RMS(Cart)= 0.00003517 RMS(Int)= 0.00945839 Iteration 43 RMS(Cart)= 0.00003490 RMS(Int)= 0.00942460 Iteration 44 RMS(Cart)= 0.00003464 RMS(Int)= 0.00939106 Iteration 45 RMS(Cart)= 0.00003438 RMS(Int)= 0.00935778 Iteration 46 RMS(Cart)= 0.00003413 RMS(Int)= 0.00932474 Iteration 47 RMS(Cart)= 0.00003387 RMS(Int)= 0.00929195 Iteration 48 RMS(Cart)= 0.00003362 RMS(Int)= 0.00925940 Iteration 49 RMS(Cart)= 0.00003337 RMS(Int)= 0.00922708 Iteration 50 RMS(Cart)= 0.00003313 RMS(Int)= 0.00919501 Iteration 51 RMS(Cart)= 0.00003289 RMS(Int)= 0.00916317 Iteration 52 RMS(Cart)= 0.00003265 RMS(Int)= 0.00913156 Iteration 53 RMS(Cart)= 0.00003241 RMS(Int)= 0.00910018 Iteration 54 RMS(Cart)= 0.00003218 RMS(Int)= 0.00906903 Iteration 55 RMS(Cart)= 0.00003195 RMS(Int)= 0.00903810 Iteration 56 RMS(Cart)= 0.00003172 RMS(Int)= 0.00900739 Iteration 57 RMS(Cart)= 0.00003149 RMS(Int)= 0.00897690 Iteration 58 RMS(Cart)= 0.00003127 RMS(Int)= 0.00894663 Iteration 59 RMS(Cart)= 0.00003105 RMS(Int)= 0.00891657 Iteration 60 RMS(Cart)= 0.00003083 RMS(Int)= 0.00888672 Iteration 61 RMS(Cart)= 0.00003061 RMS(Int)= 0.00885708 Iteration 62 RMS(Cart)= 0.00003040 RMS(Int)= 0.00882765 Iteration 63 RMS(Cart)= 0.00003019 RMS(Int)= 0.00879843 Iteration 64 RMS(Cart)= 0.00002998 RMS(Int)= 0.00876941 Iteration 65 RMS(Cart)= 0.00002977 RMS(Int)= 0.00874058 Iteration 66 RMS(Cart)= 0.00002956 RMS(Int)= 0.00871196 Iteration 67 RMS(Cart)= 0.00002936 RMS(Int)= 0.00868354 Iteration 68 RMS(Cart)= 0.00002916 RMS(Int)= 0.00865530 Iteration 69 RMS(Cart)= 0.00002896 RMS(Int)= 0.00862726 Iteration 70 RMS(Cart)= 0.00002877 RMS(Int)= 0.00859941 Iteration 71 RMS(Cart)= 0.00002857 RMS(Int)= 0.00857175 Iteration 72 RMS(Cart)= 0.00000835 RMS(Int)= 0.00856367 Iteration 73 RMS(Cart)= 0.00000833 RMS(Int)= 0.00855560 Iteration 74 RMS(Cart)= 0.00000831 RMS(Int)= 0.00854756 Iteration 75 RMS(Cart)= 0.00000830 RMS(Int)= 0.00853953 Iteration 76 RMS(Cart)= 0.00000828 RMS(Int)= 0.00853151 Iteration 77 RMS(Cart)= 0.00000826 RMS(Int)= 0.00852351 Iteration 78 RMS(Cart)= 0.00000824 RMS(Int)= 0.00851553 Iteration 79 RMS(Cart)= 0.00000823 RMS(Int)= 0.00850757 Iteration 80 RMS(Cart)= 0.00000821 RMS(Int)= 0.00849962 Iteration 81 RMS(Cart)= 0.00000819 RMS(Int)= 0.00849169 Iteration 82 RMS(Cart)= 0.00000818 RMS(Int)= 0.00848378 Iteration 83 RMS(Cart)= 0.00000816 RMS(Int)= 0.00847588 Iteration 84 RMS(Cart)= 0.00000814 RMS(Int)= 0.00846800 Iteration 85 RMS(Cart)= 0.00000812 RMS(Int)= 0.00846013 Iteration 86 RMS(Cart)= 0.00000811 RMS(Int)= 0.00845229 Iteration 87 RMS(Cart)= 0.00000809 RMS(Int)= 0.00844445 Iteration 88 RMS(Cart)= 0.00000807 RMS(Int)= 0.00843664 Iteration 89 RMS(Cart)= 0.00000806 RMS(Int)= 0.00842884 Iteration 90 RMS(Cart)= 0.00000804 RMS(Int)= 0.00842106 Iteration 91 RMS(Cart)= 0.00000802 RMS(Int)= 0.00841329 Iteration 92 RMS(Cart)= 0.00000801 RMS(Int)= 0.00840554 Iteration 93 RMS(Cart)= 0.00000799 RMS(Int)= 0.00839780 Iteration 94 RMS(Cart)= 0.00000797 RMS(Int)= 0.00839008 Iteration 95 RMS(Cart)= 0.00000796 RMS(Int)= 0.00838238 Iteration 96 RMS(Cart)= 0.00000794 RMS(Int)= 0.00837469 Iteration 97 RMS(Cart)= 0.00000793 RMS(Int)= 0.00836702 Iteration 98 RMS(Cart)= 0.00000791 RMS(Int)= 0.00835936 Iteration 99 RMS(Cart)= 0.00000789 RMS(Int)= 0.00835172 Iteration100 RMS(Cart)= 0.00000788 RMS(Int)= 0.00834410 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.19D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00114761 RMS(Int)= 0.00999673 Iteration 2 RMS(Cart)= 0.00003961 RMS(Int)= 0.00995838 Iteration 3 RMS(Cart)= 0.00003929 RMS(Int)= 0.00992034 Iteration 4 RMS(Cart)= 0.00003898 RMS(Int)= 0.00988261 Iteration 5 RMS(Cart)= 0.00003866 RMS(Int)= 0.00984518 Iteration 6 RMS(Cart)= 0.00003835 RMS(Int)= 0.00980805 Iteration 7 RMS(Cart)= 0.00003805 RMS(Int)= 0.00977121 Iteration 8 RMS(Cart)= 0.00003775 RMS(Int)= 0.00973466 Iteration 9 RMS(Cart)= 0.00003745 RMS(Int)= 0.00969841 Iteration 10 RMS(Cart)= 0.00003716 RMS(Int)= 0.00966243 Iteration 11 RMS(Cart)= 0.00003686 RMS(Int)= 0.00962674 Iteration 12 RMS(Cart)= 0.00003658 RMS(Int)= 0.00959133 Iteration 13 RMS(Cart)= 0.00003629 RMS(Int)= 0.00955619 Iteration 14 RMS(Cart)= 0.00003601 RMS(Int)= 0.00952132 Iteration 15 RMS(Cart)= 0.00003574 RMS(Int)= 0.00948672 Iteration 16 RMS(Cart)= 0.00003546 RMS(Int)= 0.00945239 Iteration 17 RMS(Cart)= 0.00003519 RMS(Int)= 0.00941832 Iteration 18 RMS(Cart)= 0.00003493 RMS(Int)= 0.00938450 Iteration 19 RMS(Cart)= 0.00003466 RMS(Int)= 0.00935094 Iteration 20 RMS(Cart)= 0.00003440 RMS(Int)= 0.00931763 Iteration 21 RMS(Cart)= 0.00003414 RMS(Int)= 0.00928458 Iteration 22 RMS(Cart)= 0.00003389 RMS(Int)= 0.00925177 Iteration 23 RMS(Cart)= 0.00003364 RMS(Int)= 0.00921920 Iteration 24 RMS(Cart)= 0.00003339 RMS(Int)= 0.00918687 Iteration 25 RMS(Cart)= 0.00003314 RMS(Int)= 0.00915479 Iteration 26 RMS(Cart)= 0.00003290 RMS(Int)= 0.00912293 Iteration 27 RMS(Cart)= 0.00003266 RMS(Int)= 0.00909131 Iteration 28 RMS(Cart)= 0.00003242 RMS(Int)= 0.00905992 Iteration 29 RMS(Cart)= 0.00003219 RMS(Int)= 0.00902876 Iteration 30 RMS(Cart)= 0.00003195 RMS(Int)= 0.00899783 Iteration 31 RMS(Cart)= 0.00003172 RMS(Int)= 0.00896711 Iteration 32 RMS(Cart)= 0.00003150 RMS(Int)= 0.00893662 Iteration 33 RMS(Cart)= 0.00003127 RMS(Int)= 0.00890634 Iteration 34 RMS(Cart)= 0.00003105 RMS(Int)= 0.00887628 Iteration 35 RMS(Cart)= 0.00003083 RMS(Int)= 0.00884643 Iteration 36 RMS(Cart)= 0.00003061 RMS(Int)= 0.00881680 Iteration 37 RMS(Cart)= 0.00003040 RMS(Int)= 0.00878737 Iteration 38 RMS(Cart)= 0.00003018 RMS(Int)= 0.00875815 Iteration 39 RMS(Cart)= 0.00002997 RMS(Int)= 0.00872913 Iteration 40 RMS(Cart)= 0.00002977 RMS(Int)= 0.00870031 Iteration 41 RMS(Cart)= 0.00002956 RMS(Int)= 0.00867169 Iteration 42 RMS(Cart)= 0.00002936 RMS(Int)= 0.00864327 Iteration 43 RMS(Cart)= 0.00002915 RMS(Int)= 0.00861504 Iteration 44 RMS(Cart)= 0.00002895 RMS(Int)= 0.00858701 Iteration 45 RMS(Cart)= 0.00002876 RMS(Int)= 0.00855917 Iteration 46 RMS(Cart)= 0.00002856 RMS(Int)= 0.00853152 Iteration 47 RMS(Cart)= 0.00002837 RMS(Int)= 0.00850405 Iteration 48 RMS(Cart)= 0.00002818 RMS(Int)= 0.00847677 Iteration 49 RMS(Cart)= 0.00002799 RMS(Int)= 0.00844968 Iteration 50 RMS(Cart)= 0.00002780 RMS(Int)= 0.00842276 Iteration 51 RMS(Cart)= 0.00002761 RMS(Int)= 0.00839603 Iteration 52 RMS(Cart)= 0.00002743 RMS(Int)= 0.00836947 Iteration 53 RMS(Cart)= 0.00002725 RMS(Int)= 0.00834309 Iteration 54 RMS(Cart)= 0.00002707 RMS(Int)= 0.00831688 Iteration 55 RMS(Cart)= 0.00002689 RMS(Int)= 0.00829084 Iteration 56 RMS(Cart)= 0.00002672 RMS(Int)= 0.00826498 Iteration 57 RMS(Cart)= 0.00002654 RMS(Int)= 0.00823928 Iteration 58 RMS(Cart)= 0.00002637 RMS(Int)= 0.00821375 Iteration 59 RMS(Cart)= 0.00002620 RMS(Int)= 0.00818838 Iteration 60 RMS(Cart)= 0.00002603 RMS(Int)= 0.00816318 Iteration 61 RMS(Cart)= 0.00002586 RMS(Int)= 0.00813815 Iteration 62 RMS(Cart)= 0.00002570 RMS(Int)= 0.00811327 Iteration 63 RMS(Cart)= 0.00002553 RMS(Int)= 0.00808855 Iteration 64 RMS(Cart)= 0.00002537 RMS(Int)= 0.00806399 Iteration 65 RMS(Cart)= 0.00002521 RMS(Int)= 0.00803958 Iteration 66 RMS(Cart)= 0.00002505 RMS(Int)= 0.00801533 Iteration 67 RMS(Cart)= 0.00002489 RMS(Int)= 0.00799123 Iteration 68 RMS(Cart)= 0.00002473 RMS(Int)= 0.00796728 Iteration 69 RMS(Cart)= 0.00002458 RMS(Int)= 0.00794349 Iteration 70 RMS(Cart)= 0.00002443 RMS(Int)= 0.00791984 Iteration 71 RMS(Cart)= 0.00002427 RMS(Int)= 0.00789634 Iteration 72 RMS(Cart)= 0.00002412 RMS(Int)= 0.00787298 Iteration 73 RMS(Cart)= 0.00002398 RMS(Int)= 0.00784977 Iteration 74 RMS(Cart)= 0.00002383 RMS(Int)= 0.00782670 Iteration 75 RMS(Cart)= 0.00002368 RMS(Int)= 0.00780377 Iteration 76 RMS(Cart)= 0.00002354 RMS(Int)= 0.00778098 Iteration 77 RMS(Cart)= 0.00002339 RMS(Int)= 0.00775833 Iteration 78 RMS(Cart)= 0.00002325 RMS(Int)= 0.00773582 Iteration 79 RMS(Cart)= 0.00002311 RMS(Int)= 0.00771345 Iteration 80 RMS(Cart)= 0.00002297 RMS(Int)= 0.00769121 Iteration 81 RMS(Cart)= 0.00002283 RMS(Int)= 0.00766910 Iteration 82 RMS(Cart)= 0.00002270 RMS(Int)= 0.00764713 Iteration 83 RMS(Cart)= 0.00002256 RMS(Int)= 0.00762528 Iteration 84 RMS(Cart)= 0.00002243 RMS(Int)= 0.00760357 Iteration 85 RMS(Cart)= 0.00002229 RMS(Int)= 0.00758199 Iteration 86 RMS(Cart)= 0.00002216 RMS(Int)= 0.00756053 Iteration 87 RMS(Cart)= 0.00002203 RMS(Int)= 0.00753920 Iteration 88 RMS(Cart)= 0.00002190 RMS(Int)= 0.00751800 Iteration 89 RMS(Cart)= 0.00002177 RMS(Int)= 0.00749692 Iteration 90 RMS(Cart)= 0.00002165 RMS(Int)= 0.00747596 Iteration 91 RMS(Cart)= 0.00002152 RMS(Int)= 0.00745513 Iteration 92 RMS(Cart)= 0.00002139 RMS(Int)= 0.00743441 Iteration 93 RMS(Cart)= 0.00002127 RMS(Int)= 0.00741382 Iteration 94 RMS(Cart)= 0.00002115 RMS(Int)= 0.00739334 Iteration 95 RMS(Cart)= 0.00002103 RMS(Int)= 0.00737299 Iteration 96 RMS(Cart)= 0.00002091 RMS(Int)= 0.00735275 Iteration 97 RMS(Cart)= 0.00002079 RMS(Int)= 0.00733262 Iteration 98 RMS(Cart)= 0.00002067 RMS(Int)= 0.00731261 Iteration 99 RMS(Cart)= 0.00002055 RMS(Int)= 0.00729271 Iteration100 RMS(Cart)= 0.00002043 RMS(Int)= 0.00727293 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 2.11D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00102010 RMS(Int)= 0.00888683 Iteration 2 RMS(Cart)= 0.00003125 RMS(Int)= 0.00885657 Iteration 3 RMS(Cart)= 0.00003103 RMS(Int)= 0.00882653 Iteration 4 RMS(Cart)= 0.00003080 RMS(Int)= 0.00879671 Iteration 5 RMS(Cart)= 0.00003059 RMS(Int)= 0.00876710 Iteration 6 RMS(Cart)= 0.00003037 RMS(Int)= 0.00873769 Iteration 7 RMS(Cart)= 0.00003015 RMS(Int)= 0.00870850 Iteration 8 RMS(Cart)= 0.00002994 RMS(Int)= 0.00867951 Iteration 9 RMS(Cart)= 0.00002973 RMS(Int)= 0.00865072 Iteration 10 RMS(Cart)= 0.00002953 RMS(Int)= 0.00862213 Iteration 11 RMS(Cart)= 0.00002932 RMS(Int)= 0.00859375 Iteration 12 RMS(Cart)= 0.00002912 RMS(Int)= 0.00856555 Iteration 13 RMS(Cart)= 0.00002892 RMS(Int)= 0.00853756 Iteration 14 RMS(Cart)= 0.00002872 RMS(Int)= 0.00850975 Iteration 15 RMS(Cart)= 0.00002852 RMS(Int)= 0.00848214 Iteration 16 RMS(Cart)= 0.00002833 RMS(Int)= 0.00845471 Iteration 17 RMS(Cart)= 0.00002814 RMS(Int)= 0.00842747 Iteration 18 RMS(Cart)= 0.00002795 RMS(Int)= 0.00840041 Iteration 19 RMS(Cart)= 0.00002776 RMS(Int)= 0.00837354 Iteration 20 RMS(Cart)= 0.00002757 RMS(Int)= 0.00834684 Iteration 21 RMS(Cart)= 0.00002739 RMS(Int)= 0.00832033 Iteration 22 RMS(Cart)= 0.00002720 RMS(Int)= 0.00829399 Iteration 23 RMS(Cart)= 0.00002702 RMS(Int)= 0.00826782 Iteration 24 RMS(Cart)= 0.00002684 RMS(Int)= 0.00824183 Iteration 25 RMS(Cart)= 0.00002667 RMS(Int)= 0.00821601 Iteration 26 RMS(Cart)= 0.00002649 RMS(Int)= 0.00819036 Iteration 27 RMS(Cart)= 0.00002632 RMS(Int)= 0.00816488 Iteration 28 RMS(Cart)= 0.00002615 RMS(Int)= 0.00813957 Iteration 29 RMS(Cart)= 0.00002598 RMS(Int)= 0.00811441 Iteration 30 RMS(Cart)= 0.00002581 RMS(Int)= 0.00808943 Iteration 31 RMS(Cart)= 0.00002564 RMS(Int)= 0.00806460 Iteration 32 RMS(Cart)= 0.00002548 RMS(Int)= 0.00803993 Iteration 33 RMS(Cart)= 0.00002532 RMS(Int)= 0.00801542 Iteration 34 RMS(Cart)= 0.00002515 RMS(Int)= 0.00799107 Iteration 35 RMS(Cart)= 0.00002499 RMS(Int)= 0.00796687 Iteration 36 RMS(Cart)= 0.00002484 RMS(Int)= 0.00794282 Iteration 37 RMS(Cart)= 0.00002468 RMS(Int)= 0.00791893 Iteration 38 RMS(Cart)= 0.00002452 RMS(Int)= 0.00789518 Iteration 39 RMS(Cart)= 0.00002437 RMS(Int)= 0.00787159 Iteration 40 RMS(Cart)= 0.00002422 RMS(Int)= 0.00784814 Iteration 41 RMS(Cart)= 0.00002407 RMS(Int)= 0.00782484 Iteration 42 RMS(Cart)= 0.00002392 RMS(Int)= 0.00780169 Iteration 43 RMS(Cart)= 0.00002377 RMS(Int)= 0.00777867 Iteration 44 RMS(Cart)= 0.00002362 RMS(Int)= 0.00775580 Iteration 45 RMS(Cart)= 0.00002348 RMS(Int)= 0.00773307 Iteration 46 RMS(Cart)= 0.00002333 RMS(Int)= 0.00771048 Iteration 47 RMS(Cart)= 0.00002319 RMS(Int)= 0.00768803 Iteration 48 RMS(Cart)= 0.00002305 RMS(Int)= 0.00766571 Iteration 49 RMS(Cart)= 0.00002291 RMS(Int)= 0.00764353 Iteration 50 RMS(Cart)= 0.00002277 RMS(Int)= 0.00762148 Iteration 51 RMS(Cart)= 0.00002263 RMS(Int)= 0.00759957 Iteration 52 RMS(Cart)= 0.00002250 RMS(Int)= 0.00757778 Iteration 53 RMS(Cart)= 0.00002236 RMS(Int)= 0.00755613 Iteration 54 RMS(Cart)= 0.00002223 RMS(Int)= 0.00753461 Iteration 55 RMS(Cart)= 0.00002210 RMS(Int)= 0.00751321 Iteration 56 RMS(Cart)= 0.00002197 RMS(Int)= 0.00749194 Iteration 57 RMS(Cart)= 0.00002184 RMS(Int)= 0.00747080 Iteration 58 RMS(Cart)= 0.00002171 RMS(Int)= 0.00744978 Iteration 59 RMS(Cart)= 0.00002158 RMS(Int)= 0.00742889 Iteration 60 RMS(Cart)= 0.00002146 RMS(Int)= 0.00740811 Iteration 61 RMS(Cart)= 0.00002133 RMS(Int)= 0.00738746 Iteration 62 RMS(Cart)= 0.00002121 RMS(Int)= 0.00736693 Iteration 63 RMS(Cart)= 0.00002108 RMS(Int)= 0.00734652 Iteration 64 RMS(Cart)= 0.00002096 RMS(Int)= 0.00732622 Iteration 65 RMS(Cart)= 0.00002084 RMS(Int)= 0.00730604 Iteration 66 RMS(Cart)= 0.00002072 RMS(Int)= 0.00728598 Iteration 67 RMS(Cart)= 0.00002060 RMS(Int)= 0.00726603 Iteration 68 RMS(Cart)= 0.00002048 RMS(Int)= 0.00724620 Iteration 69 RMS(Cart)= 0.00002037 RMS(Int)= 0.00722648 Iteration 70 RMS(Cart)= 0.00002025 RMS(Int)= 0.00720687 Iteration 71 RMS(Cart)= 0.00002014 RMS(Int)= 0.00718737 Iteration 72 RMS(Cart)= 0.00002002 RMS(Int)= 0.00716798 Iteration 73 RMS(Cart)= 0.00001991 RMS(Int)= 0.00714871 Iteration 74 RMS(Cart)= 0.00001980 RMS(Int)= 0.00712953 Iteration 75 RMS(Cart)= 0.00001969 RMS(Int)= 0.00711047 Iteration 76 RMS(Cart)= 0.00001958 RMS(Int)= 0.00709151 Iteration 77 RMS(Cart)= 0.00001947 RMS(Int)= 0.00707266 Iteration 78 RMS(Cart)= 0.00001936 RMS(Int)= 0.00705391 Iteration 79 RMS(Cart)= 0.00001926 RMS(Int)= 0.00703527 Iteration 80 RMS(Cart)= 0.00001915 RMS(Int)= 0.00701672 Iteration 81 RMS(Cart)= 0.00001905 RMS(Int)= 0.00699828 Iteration 82 RMS(Cart)= 0.00001894 RMS(Int)= 0.00697994 Iteration 83 RMS(Cart)= 0.00001884 RMS(Int)= 0.00696170 Iteration 84 RMS(Cart)= 0.00001874 RMS(Int)= 0.00694356 Iteration 85 RMS(Cart)= 0.00001863 RMS(Int)= 0.00692552 Iteration 86 RMS(Cart)= 0.00001853 RMS(Int)= 0.00690757 Iteration 87 RMS(Cart)= 0.00001843 RMS(Int)= 0.00688973 Iteration 88 RMS(Cart)= 0.00001834 RMS(Int)= 0.00687197 Iteration 89 RMS(Cart)= 0.00001824 RMS(Int)= 0.00685432 Iteration 90 RMS(Cart)= 0.00001814 RMS(Int)= 0.00683675 Iteration 91 RMS(Cart)= 0.00001804 RMS(Int)= 0.00681928 Iteration 92 RMS(Cart)= 0.00001795 RMS(Int)= 0.00680191 Iteration 93 RMS(Cart)= 0.00001785 RMS(Int)= 0.00678462 Iteration 94 RMS(Cart)= 0.00001776 RMS(Int)= 0.00676743 Iteration 95 RMS(Cart)= 0.00001766 RMS(Int)= 0.00675032 Iteration 96 RMS(Cart)= 0.00001757 RMS(Int)= 0.00673331 Iteration 97 RMS(Cart)= 0.00001748 RMS(Int)= 0.00671639 Iteration 98 RMS(Cart)= 0.00001739 RMS(Int)= 0.00669955 Iteration 99 RMS(Cart)= 0.00001730 RMS(Int)= 0.00668280 Iteration100 RMS(Cart)= 0.00001721 RMS(Int)= 0.00666614 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 1.76D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00089259 RMS(Int)= 0.00777668 Iteration 2 RMS(Cart)= 0.00002398 RMS(Int)= 0.00775346 Iteration 3 RMS(Cart)= 0.00002383 RMS(Int)= 0.00773039 Iteration 4 RMS(Cart)= 0.00002368 RMS(Int)= 0.00770746 Iteration 5 RMS(Cart)= 0.00002353 RMS(Int)= 0.00768467 Iteration 6 RMS(Cart)= 0.00002339 RMS(Int)= 0.00766203 Iteration 7 RMS(Cart)= 0.00002324 RMS(Int)= 0.00763952 Iteration 8 RMS(Cart)= 0.00002310 RMS(Int)= 0.00761716 Iteration 9 RMS(Cart)= 0.00002296 RMS(Int)= 0.00759493 Iteration 10 RMS(Cart)= 0.00002282 RMS(Int)= 0.00757284 Iteration 11 RMS(Cart)= 0.00002268 RMS(Int)= 0.00755089 Iteration 12 RMS(Cart)= 0.00002254 RMS(Int)= 0.00752906 Iteration 13 RMS(Cart)= 0.00002240 RMS(Int)= 0.00750738 Iteration 14 RMS(Cart)= 0.00002226 RMS(Int)= 0.00748582 Iteration 15 RMS(Cart)= 0.00002213 RMS(Int)= 0.00746439 Iteration 16 RMS(Cart)= 0.00002200 RMS(Int)= 0.00744309 Iteration 17 RMS(Cart)= 0.00002187 RMS(Int)= 0.00742192 Iteration 18 RMS(Cart)= 0.00002173 RMS(Int)= 0.00740088 Iteration 19 RMS(Cart)= 0.00002161 RMS(Int)= 0.00737996 Iteration 20 RMS(Cart)= 0.00002148 RMS(Int)= 0.00735916 Iteration 21 RMS(Cart)= 0.00002135 RMS(Int)= 0.00733849 Iteration 22 RMS(Cart)= 0.00002122 RMS(Int)= 0.00731794 Iteration 23 RMS(Cart)= 0.00002110 RMS(Int)= 0.00729751 Iteration 24 RMS(Cart)= 0.00002098 RMS(Int)= 0.00727720 Iteration 25 RMS(Cart)= 0.00002085 RMS(Int)= 0.00725701 Iteration 26 RMS(Cart)= 0.00002073 RMS(Int)= 0.00723694 Iteration 27 RMS(Cart)= 0.00002061 RMS(Int)= 0.00721698 Iteration 28 RMS(Cart)= 0.00002049 RMS(Int)= 0.00719714 Iteration 29 RMS(Cart)= 0.00002037 RMS(Int)= 0.00717741 Iteration 30 RMS(Cart)= 0.00002026 RMS(Int)= 0.00715780 Iteration 31 RMS(Cart)= 0.00002014 RMS(Int)= 0.00713829 Iteration 32 RMS(Cart)= 0.00002003 RMS(Int)= 0.00711890 Iteration 33 RMS(Cart)= 0.00001991 RMS(Int)= 0.00709962 Iteration 34 RMS(Cart)= 0.00001980 RMS(Int)= 0.00708045 Iteration 35 RMS(Cart)= 0.00001969 RMS(Int)= 0.00706139 Iteration 36 RMS(Cart)= 0.00001958 RMS(Int)= 0.00704244 Iteration 37 RMS(Cart)= 0.00001947 RMS(Int)= 0.00702359 Iteration 38 RMS(Cart)= 0.00001936 RMS(Int)= 0.00700485 Iteration 39 RMS(Cart)= 0.00001925 RMS(Int)= 0.00698621 Iteration 40 RMS(Cart)= 0.00001914 RMS(Int)= 0.00696768 Iteration 41 RMS(Cart)= 0.00001904 RMS(Int)= 0.00694924 Iteration 42 RMS(Cart)= 0.00001893 RMS(Int)= 0.00693092 Iteration 43 RMS(Cart)= 0.00001883 RMS(Int)= 0.00691269 Iteration 44 RMS(Cart)= 0.00001872 RMS(Int)= 0.00689456 Iteration 45 RMS(Cart)= 0.00001862 RMS(Int)= 0.00687653 Iteration 46 RMS(Cart)= 0.00001852 RMS(Int)= 0.00685860 Iteration 47 RMS(Cart)= 0.00001842 RMS(Int)= 0.00684077 Iteration 48 RMS(Cart)= 0.00001832 RMS(Int)= 0.00682304 Iteration 49 RMS(Cart)= 0.00001822 RMS(Int)= 0.00680540 Iteration 50 RMS(Cart)= 0.00001812 RMS(Int)= 0.00678785 Iteration 51 RMS(Cart)= 0.00001802 RMS(Int)= 0.00677041 Iteration 52 RMS(Cart)= 0.00001792 RMS(Int)= 0.00675305 Iteration 53 RMS(Cart)= 0.00001783 RMS(Int)= 0.00673579 Iteration 54 RMS(Cart)= 0.00001773 RMS(Int)= 0.00671862 Iteration 55 RMS(Cart)= 0.00001764 RMS(Int)= 0.00670154 Iteration 56 RMS(Cart)= 0.00001754 RMS(Int)= 0.00668455 Iteration 57 RMS(Cart)= 0.00001745 RMS(Int)= 0.00666765 Iteration 58 RMS(Cart)= 0.00001736 RMS(Int)= 0.00665085 Iteration 59 RMS(Cart)= 0.00001727 RMS(Int)= 0.00663413 Iteration 60 RMS(Cart)= 0.00001718 RMS(Int)= 0.00661749 Iteration 61 RMS(Cart)= 0.00001709 RMS(Int)= 0.00660095 Iteration 62 RMS(Cart)= 0.00001700 RMS(Int)= 0.00658449 Iteration 63 RMS(Cart)= 0.00001691 RMS(Int)= 0.00656811 Iteration 64 RMS(Cart)= 0.00001682 RMS(Int)= 0.00655183 Iteration 65 RMS(Cart)= 0.00001674 RMS(Int)= 0.00653562 Iteration 66 RMS(Cart)= 0.00001665 RMS(Int)= 0.00651950 Iteration 67 RMS(Cart)= 0.00001656 RMS(Int)= 0.00650346 Iteration 68 RMS(Cart)= 0.00001648 RMS(Int)= 0.00648751 Iteration 69 RMS(Cart)= 0.00001639 RMS(Int)= 0.00647163 Iteration 70 RMS(Cart)= 0.00001631 RMS(Int)= 0.00645584 Iteration 71 RMS(Cart)= 0.00001623 RMS(Int)= 0.00644013 Iteration 72 RMS(Cart)= 0.00001615 RMS(Int)= 0.00642450 Iteration 73 RMS(Cart)= 0.00001606 RMS(Int)= 0.00640894 Iteration 74 RMS(Cart)= 0.00001598 RMS(Int)= 0.00639347 Iteration 75 RMS(Cart)= 0.00001590 RMS(Int)= 0.00637807 Iteration 76 RMS(Cart)= 0.00001582 RMS(Int)= 0.00636275 Iteration 77 RMS(Cart)= 0.00001574 RMS(Int)= 0.00634751 Iteration 78 RMS(Cart)= 0.00001566 RMS(Int)= 0.00633234 Iteration 79 RMS(Cart)= 0.00001559 RMS(Int)= 0.00631725 Iteration 80 RMS(Cart)= 0.00001551 RMS(Int)= 0.00630223 Iteration 81 RMS(Cart)= 0.00001543 RMS(Int)= 0.00628729 Iteration 82 RMS(Cart)= 0.00001536 RMS(Int)= 0.00627242 Iteration 83 RMS(Cart)= 0.00001528 RMS(Int)= 0.00625762 Iteration 84 RMS(Cart)= 0.00001521 RMS(Int)= 0.00624290 Iteration 85 RMS(Cart)= 0.00001513 RMS(Int)= 0.00622825 Iteration 86 RMS(Cart)= 0.00001506 RMS(Int)= 0.00621367 Iteration 87 RMS(Cart)= 0.00001498 RMS(Int)= 0.00619916 Iteration 88 RMS(Cart)= 0.00001491 RMS(Int)= 0.00618472 Iteration 89 RMS(Cart)= 0.00001484 RMS(Int)= 0.00617035 Iteration 90 RMS(Cart)= 0.00001477 RMS(Int)= 0.00615605 Iteration 91 RMS(Cart)= 0.00001470 RMS(Int)= 0.00614182 Iteration 92 RMS(Cart)= 0.00001463 RMS(Int)= 0.00612766 Iteration 93 RMS(Cart)= 0.00001456 RMS(Int)= 0.00611357 Iteration 94 RMS(Cart)= 0.00001449 RMS(Int)= 0.00609954 Iteration 95 RMS(Cart)= 0.00001442 RMS(Int)= 0.00608558 Iteration 96 RMS(Cart)= 0.00001435 RMS(Int)= 0.00607169 Iteration 97 RMS(Cart)= 0.00001428 RMS(Int)= 0.00605786 Iteration 98 RMS(Cart)= 0.00001421 RMS(Int)= 0.00604410 Iteration 99 RMS(Cart)= 0.00001415 RMS(Int)= 0.00603041 Iteration100 RMS(Cart)= 0.00001408 RMS(Int)= 0.00601677 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 1.44D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00076507 RMS(Int)= 0.00666631 Iteration 2 RMS(Cart)= 0.00002009 RMS(Int)= 0.00664686 Iteration 3 RMS(Cart)= 0.00001995 RMS(Int)= 0.00662754 Iteration 4 RMS(Cart)= 0.00001982 RMS(Int)= 0.00660835 Iteration 5 RMS(Cart)= 0.00001968 RMS(Int)= 0.00658929 Iteration 6 RMS(Cart)= 0.00001955 RMS(Int)= 0.00657036 Iteration 7 RMS(Cart)= 0.00001942 RMS(Int)= 0.00655156 Iteration 8 RMS(Cart)= 0.00001929 RMS(Int)= 0.00653289 Iteration 9 RMS(Cart)= 0.00001916 RMS(Int)= 0.00651433 Iteration 10 RMS(Cart)= 0.00001903 RMS(Int)= 0.00649591 Iteration 11 RMS(Cart)= 0.00001891 RMS(Int)= 0.00647760 Iteration 12 RMS(Cart)= 0.00001878 RMS(Int)= 0.00645941 Iteration 13 RMS(Cart)= 0.00001866 RMS(Int)= 0.00644135 Iteration 14 RMS(Cart)= 0.00001854 RMS(Int)= 0.00642340 Iteration 15 RMS(Cart)= 0.00001842 RMS(Int)= 0.00640556 Iteration 16 RMS(Cart)= 0.00001830 RMS(Int)= 0.00638785 Iteration 17 RMS(Cart)= 0.00001818 RMS(Int)= 0.00637024 Iteration 18 RMS(Cart)= 0.00001806 RMS(Int)= 0.00635275 Iteration 19 RMS(Cart)= 0.00001795 RMS(Int)= 0.00633538 Iteration 20 RMS(Cart)= 0.00001783 RMS(Int)= 0.00631811 Iteration 21 RMS(Cart)= 0.00001772 RMS(Int)= 0.00630095 Iteration 22 RMS(Cart)= 0.00001761 RMS(Int)= 0.00628390 Iteration 23 RMS(Cart)= 0.00001750 RMS(Int)= 0.00626696 Iteration 24 RMS(Cart)= 0.00001739 RMS(Int)= 0.00625012 Iteration 25 RMS(Cart)= 0.00001728 RMS(Int)= 0.00623339 Iteration 26 RMS(Cart)= 0.00001717 RMS(Int)= 0.00621676 Iteration 27 RMS(Cart)= 0.00001707 RMS(Int)= 0.00620023 Iteration 28 RMS(Cart)= 0.00001696 RMS(Int)= 0.00618381 Iteration 29 RMS(Cart)= 0.00001686 RMS(Int)= 0.00616749 Iteration 30 RMS(Cart)= 0.00001676 RMS(Int)= 0.00615126 Iteration 31 RMS(Cart)= 0.00001665 RMS(Int)= 0.00613514 Iteration 32 RMS(Cart)= 0.00001655 RMS(Int)= 0.00611911 Iteration 33 RMS(Cart)= 0.00001645 RMS(Int)= 0.00610318 Iteration 34 RMS(Cart)= 0.00001635 RMS(Int)= 0.00608734 Iteration 35 RMS(Cart)= 0.00001626 RMS(Int)= 0.00607160 Iteration 36 RMS(Cart)= 0.00001616 RMS(Int)= 0.00605595 Iteration 37 RMS(Cart)= 0.00001606 RMS(Int)= 0.00604040 Iteration 38 RMS(Cart)= 0.00001597 RMS(Int)= 0.00602494 Iteration 39 RMS(Cart)= 0.00001587 RMS(Int)= 0.00600957 Iteration 40 RMS(Cart)= 0.00001578 RMS(Int)= 0.00599429 Iteration 41 RMS(Cart)= 0.00001569 RMS(Int)= 0.00597909 Iteration 42 RMS(Cart)= 0.00001560 RMS(Int)= 0.00596399 Iteration 43 RMS(Cart)= 0.00001551 RMS(Int)= 0.00594897 Iteration 44 RMS(Cart)= 0.00001542 RMS(Int)= 0.00593405 Iteration 45 RMS(Cart)= 0.00001533 RMS(Int)= 0.00591920 Iteration 46 RMS(Cart)= 0.00001524 RMS(Int)= 0.00590444 Iteration 47 RMS(Cart)= 0.00001515 RMS(Int)= 0.00588977 Iteration 48 RMS(Cart)= 0.00001507 RMS(Int)= 0.00587518 Iteration 49 RMS(Cart)= 0.00001498 RMS(Int)= 0.00586067 Iteration 50 RMS(Cart)= 0.00001490 RMS(Int)= 0.00584625 Iteration 51 RMS(Cart)= 0.00001481 RMS(Int)= 0.00583190 Iteration 52 RMS(Cart)= 0.00001473 RMS(Int)= 0.00581764 Iteration 53 RMS(Cart)= 0.00001465 RMS(Int)= 0.00580345 Iteration 54 RMS(Cart)= 0.00001457 RMS(Int)= 0.00578935 Iteration 55 RMS(Cart)= 0.00001449 RMS(Int)= 0.00577532 Iteration 56 RMS(Cart)= 0.00001441 RMS(Int)= 0.00576137 Iteration 57 RMS(Cart)= 0.00001433 RMS(Int)= 0.00574750 Iteration 58 RMS(Cart)= 0.00001425 RMS(Int)= 0.00573370 Iteration 59 RMS(Cart)= 0.00001417 RMS(Int)= 0.00571998 Iteration 60 RMS(Cart)= 0.00001409 RMS(Int)= 0.00570633 Iteration 61 RMS(Cart)= 0.00001402 RMS(Int)= 0.00569276 Iteration 62 RMS(Cart)= 0.00001394 RMS(Int)= 0.00567926 Iteration 63 RMS(Cart)= 0.00001387 RMS(Int)= 0.00566584 Iteration 64 RMS(Cart)= 0.00001379 RMS(Int)= 0.00565248 Iteration 65 RMS(Cart)= 0.00001372 RMS(Int)= 0.00563920 Iteration 66 RMS(Cart)= 0.00001364 RMS(Int)= 0.00562599 Iteration 67 RMS(Cart)= 0.00001357 RMS(Int)= 0.00561284 Iteration 68 RMS(Cart)= 0.00001350 RMS(Int)= 0.00559977 Iteration 69 RMS(Cart)= 0.00001343 RMS(Int)= 0.00558677 Iteration 70 RMS(Cart)= 0.00001336 RMS(Int)= 0.00557383 Iteration 71 RMS(Cart)= 0.00001329 RMS(Int)= 0.00556097 Iteration 72 RMS(Cart)= 0.00001322 RMS(Int)= 0.00554817 Iteration 73 RMS(Cart)= 0.00001315 RMS(Int)= 0.00553543 Iteration 74 RMS(Cart)= 0.00001308 RMS(Int)= 0.00552277 Iteration 75 RMS(Cart)= 0.00001301 RMS(Int)= 0.00551016 Iteration 76 RMS(Cart)= 0.00001295 RMS(Int)= 0.00549763 Iteration 77 RMS(Cart)= 0.00001288 RMS(Int)= 0.00548516 Iteration 78 RMS(Cart)= 0.00001281 RMS(Int)= 0.00547275 Iteration 79 RMS(Cart)= 0.00001275 RMS(Int)= 0.00546040 Iteration 80 RMS(Cart)= 0.00001268 RMS(Int)= 0.00544812 Iteration 81 RMS(Cart)= 0.00001262 RMS(Int)= 0.00543590 Iteration 82 RMS(Cart)= 0.00001256 RMS(Int)= 0.00542374 Iteration 83 RMS(Cart)= 0.00001249 RMS(Int)= 0.00541164 Iteration 84 RMS(Cart)= 0.00001243 RMS(Int)= 0.00539961 Iteration 85 RMS(Cart)= 0.00001237 RMS(Int)= 0.00538763 Iteration 86 RMS(Cart)= 0.00001231 RMS(Int)= 0.00537572 Iteration 87 RMS(Cart)= 0.00001225 RMS(Int)= 0.00536386 Iteration 88 RMS(Cart)= 0.00001218 RMS(Int)= 0.00535206 Iteration 89 RMS(Cart)= 0.00001212 RMS(Int)= 0.00534032 Iteration 90 RMS(Cart)= 0.00001206 RMS(Int)= 0.00532864 Iteration 91 RMS(Cart)= 0.00001201 RMS(Int)= 0.00531701 Iteration 92 RMS(Cart)= 0.00001195 RMS(Int)= 0.00530545 Iteration 93 RMS(Cart)= 0.00001189 RMS(Int)= 0.00529394 Iteration 94 RMS(Cart)= 0.00001183 RMS(Int)= 0.00528248 Iteration 95 RMS(Cart)= 0.00001177 RMS(Int)= 0.00527108 Iteration 96 RMS(Cart)= 0.00001172 RMS(Int)= 0.00525974 Iteration 97 RMS(Cart)= 0.00001166 RMS(Int)= 0.00524845 Iteration 98 RMS(Cart)= 0.00001160 RMS(Int)= 0.00523721 Iteration 99 RMS(Cart)= 0.00001155 RMS(Int)= 0.00522603 Iteration100 RMS(Cart)= 0.00001149 RMS(Int)= 0.00521490 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 1.20D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00283022 RMS(Int)= 0.00338834 Iteration 2 RMS(Cart)= 0.00311671 RMS(Int)= 0.00073046 Iteration 3 RMS(Cart)= 0.00033610 RMS(Int)= 0.00009586 Iteration 4 RMS(Cart)= 0.00009156 RMS(Int)= 0.00003846 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003846 Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000437 ITry= 6 IFail=0 DXMaxC= 3.40D-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 2.62093 0.00044 0.00000 -0.00036 -0.00018 2.62075 R2 2.66324 0.00058 0.00000 0.00016 0.00010 2.66334 R3 2.05707 0.00000 0.00000 -0.00001 -0.00001 2.05706 R4 2.87251 -0.00040 0.00000 -0.00315 -0.00156 2.87096 R5 2.05766 0.00002 0.00000 0.00002 0.00001 2.05767 R6 4.37601 0.00327 0.00000 0.00000 0.00000 4.37600 R7 2.61983 0.00034 0.00000 -0.00012 -0.00005 2.61978 R8 2.86964 -0.00013 0.00000 -0.00087 -0.00043 2.86921 R9 2.05749 0.00000 0.00000 0.00013 0.00006 2.05756 R10 4.37566 0.00488 0.00000 0.00000 0.00000 4.37567 R11 2.05617 0.00001 0.00000 0.00002 0.00001 2.05618 R12 2.05670 0.00049 0.00000 0.00188 0.00110 2.05780 R13 2.07161 0.00003 0.00000 -0.00051 -0.00026 2.07135 R14 2.91388 0.00029 0.00000 0.00081 0.00044 2.91432 R15 4.13595 0.00086 0.00000 -0.01727 -0.00847 4.12748 R16 2.07021 -0.00040 0.00000 -0.00666 -0.00334 2.06687 R17 2.07875 -0.00006 0.00000 -0.00007 -0.00004 2.07871 R18 6.96279 0.00042 0.00000 -0.09948 -0.04986 6.91293 R19 2.03705 0.00002 0.00000 -0.00009 -0.00004 2.03700 R20 2.62231 -0.00055 0.00000 -0.00111 -0.00058 2.62173 R21 2.65922 0.00018 0.00000 -0.00201 -0.00098 2.65824 R22 2.03551 -0.00001 0.00000 -0.00002 -0.00001 2.03551 R23 2.61849 0.00054 0.00000 0.00664 0.00327 2.62177 R24 2.08505 -0.00001 0.00000 -0.00019 -0.00010 2.08495 R25 2.07606 0.00037 0.00000 0.00413 0.00209 2.07815 R26 2.69511 0.00022 0.00000 0.00381 0.00184 2.69695 R27 2.68900 -0.00028 0.00000 -0.00030 -0.00010 2.68890 A1 2.06833 0.00014 0.00000 -0.00038 -0.00020 2.06813 A2 2.08965 -0.00011 0.00000 0.00070 0.00035 2.09000 A3 2.09045 0.00000 0.00000 0.00012 0.00007 2.09051 A4 2.12588 -0.00015 0.00000 0.00044 0.00021 2.12610 A5 2.08163 0.00002 0.00000 0.00021 0.00011 2.08174 A6 1.67364 0.00048 0.00000 0.00716 0.00360 1.67724 A7 2.02399 0.00010 0.00000 0.00017 0.00010 2.02409 A8 1.60000 -0.00027 0.00000 -0.00932 -0.00470 1.59530 A9 1.74020 -0.00014 0.00000 -0.00058 -0.00030 1.73989 A10 2.04026 0.00001 0.00000 0.00416 0.00209 2.04234 A11 2.08307 0.00003 0.00000 -0.00131 -0.00065 2.08242 A12 1.73836 0.00017 0.00000 0.00222 0.00112 1.73948 A13 2.04120 0.00006 0.00000 -0.00071 -0.00038 2.04082 A14 1.68346 -0.00044 0.00000 -0.00687 -0.00345 1.68001 A15 1.74691 0.00005 0.00000 0.00037 0.00020 1.74711 A16 2.05470 -0.00014 0.00000 0.00137 0.00069 2.05539 A17 2.09341 0.00006 0.00000 -0.00049 -0.00025 2.09317 A18 2.11479 0.00007 0.00000 -0.00092 -0.00046 2.11434 A19 1.90814 -0.00042 0.00000 -0.02472 -0.01235 1.89579 A20 1.93228 -0.00008 0.00000 0.00525 0.00261 1.93489 A21 1.95001 0.00020 0.00000 0.00444 0.00223 1.95223 A22 1.88857 0.00009 0.00000 0.00970 0.00492 1.89350 A23 1.83950 0.00045 0.00000 0.00930 0.00459 1.84409 A24 1.94188 -0.00024 0.00000 -0.00427 -0.00215 1.93973 A25 3.10284 0.00122 0.00000 0.06562 0.03281 3.13565 A26 1.92874 0.00018 0.00000 -0.00072 -0.00041 1.92833 A27 1.94015 0.00026 0.00000 0.00181 0.00095 1.94110 A28 1.87368 -0.00014 0.00000 0.00361 0.00181 1.87549 A29 1.91972 -0.00021 0.00000 -0.00103 -0.00052 1.91920 A30 1.93199 -0.00006 0.00000 0.00004 0.00006 1.93205 A31 1.86831 -0.00004 0.00000 -0.00367 -0.00188 1.86642 A32 1.71821 0.00056 0.00000 0.02232 0.01111 1.72932 A33 1.48267 0.00031 0.00000 0.00129 0.00067 1.48334 A34 1.87620 -0.00021 0.00000 0.00203 0.00102 1.87722 A35 1.95263 -0.00034 0.00000 -0.00704 -0.00354 1.94909 A36 2.21940 -0.00004 0.00000 0.00014 0.00005 2.21945 A37 2.00040 0.00002 0.00000 0.00040 0.00023 2.00062 A38 1.87954 0.00014 0.00000 0.00130 0.00064 1.88017 A39 1.80743 0.00003 0.00000 0.00261 0.00128 1.80872 A40 1.59965 0.00001 0.00000 -0.00214 -0.00104 1.59861 A41 1.75986 -0.00007 0.00000 0.00330 0.00158 1.76144 A42 2.23196 -0.00005 0.00000 -0.00028 -0.00014 2.23183 A43 1.92150 -0.00007 0.00000 -0.00120 -0.00057 1.92093 A44 2.01552 0.00013 0.00000 -0.00021 -0.00012 2.01540 A45 1.92754 0.00019 0.00000 -0.00025 -0.00009 1.92745 A46 1.91542 0.00009 0.00000 0.00137 0.00067 1.91609 A47 1.92441 -0.00013 0.00000 -0.00173 -0.00085 1.92356 A48 1.89249 -0.00009 0.00000 0.00175 0.00085 1.89333 A49 1.93089 -0.00001 0.00000 0.00049 0.00022 1.93111 A50 1.87198 -0.00005 0.00000 -0.00158 -0.00078 1.87120 A51 0.61448 0.00022 0.00000 0.02508 0.01253 0.62701 A52 1.49492 0.00010 0.00000 -0.01386 -0.00702 1.48790 A53 1.50911 0.00036 0.00000 0.00524 0.00264 1.51175 A54 1.86061 -0.00009 0.00000 -0.00058 -0.00029 1.86032 A55 1.86414 0.00007 0.00000 0.00311 0.00152 1.86566 D1 -0.54717 0.00014 0.00000 0.00472 0.00236 -0.54481 D2 2.94800 0.00023 0.00000 0.00197 0.00095 2.94895 D3 1.12232 0.00010 0.00000 -0.00175 -0.00091 1.12142 D4 2.87513 0.00002 0.00000 0.00296 0.00150 2.87663 D5 0.08712 0.00012 0.00000 0.00020 0.00009 0.08721 D6 -1.73856 -0.00002 0.00000 -0.00352 -0.00177 -1.74033 D7 0.11975 -0.00004 0.00000 -0.00393 -0.00194 0.11780 D8 -2.80942 -0.00002 0.00000 -0.00364 -0.00180 -2.81122 D9 2.98050 0.00006 0.00000 -0.00207 -0.00103 2.97947 D10 0.05133 0.00007 0.00000 -0.00178 -0.00089 0.05044 D11 2.23006 0.00046 0.00000 0.00207 0.00094 2.23099 D12 -1.97413 0.00026 0.00000 0.00170 0.00083 -1.97329 D13 0.20074 0.00004 0.00000 0.00331 0.00162 0.20236 D14 -1.25417 0.00035 0.00000 0.00474 0.00230 -1.25187 D15 0.82483 0.00015 0.00000 0.00438 0.00220 0.82703 D16 2.99969 -0.00006 0.00000 0.00599 0.00299 3.00269 D17 0.51984 0.00007 0.00000 -0.00057 -0.00039 0.51946 D18 2.59885 -0.00013 0.00000 -0.00094 -0.00049 2.59836 D19 -1.50947 -0.00035 0.00000 0.00067 0.00030 -1.50917 D20 -1.28013 0.00015 0.00000 0.01518 0.00758 -1.27255 D21 0.98369 0.00011 0.00000 0.01478 0.00739 0.99108 D22 3.01423 0.00024 0.00000 0.01449 0.00723 3.02146 D23 0.85288 0.00001 0.00000 0.01502 0.00749 0.86037 D24 3.11670 -0.00003 0.00000 0.01462 0.00729 3.12399 D25 -1.13595 0.00010 0.00000 0.01433 0.00714 -1.12881 D26 2.88975 0.00004 0.00000 0.01321 0.00659 2.89634 D27 -1.12962 -0.00001 0.00000 0.01281 0.00640 -1.12322 D28 0.90092 0.00012 0.00000 0.01252 0.00624 0.90716 D29 0.62354 -0.00018 0.00000 -0.00273 -0.00136 0.62218 D30 -2.73321 -0.00020 0.00000 -0.00297 -0.00148 -2.73469 D31 -3.03699 0.00006 0.00000 0.00141 0.00069 -3.03630 D32 -0.11056 0.00004 0.00000 0.00117 0.00058 -0.10999 D33 -1.16257 0.00024 0.00000 0.00281 0.00142 -1.16115 D34 1.76386 0.00022 0.00000 0.00257 0.00130 1.76516 D35 -0.91578 0.00027 0.00000 0.01177 0.00585 -0.90993 D36 -3.05254 0.00023 0.00000 0.01234 0.00615 -3.04640 D37 1.19274 0.00021 0.00000 0.01364 0.00682 1.19956 D38 2.73214 0.00005 0.00000 0.00797 0.00395 2.73609 D39 0.59538 0.00001 0.00000 0.00854 0.00425 0.59963 D40 -1.44252 -0.00001 0.00000 0.00983 0.00492 -1.43760 D41 0.90315 0.00022 0.00000 0.01154 0.00573 0.90889 D42 -1.23361 0.00018 0.00000 0.01211 0.00603 -1.22758 D43 3.01168 0.00017 0.00000 0.01341 0.00670 3.01838 D44 -1.52198 -0.00002 0.00000 0.01048 0.00522 -1.51675 D45 0.70236 0.00002 0.00000 0.01132 0.00563 0.70799 D46 2.76236 -0.00013 0.00000 0.01014 0.00502 2.76738 D47 2.68874 0.00005 0.00000 0.00742 0.00369 2.69243 D48 -1.37011 0.00008 0.00000 0.00826 0.00410 -1.36601 D49 0.68989 -0.00007 0.00000 0.00708 0.00348 0.69337 D50 0.61337 0.00009 0.00000 0.00990 0.00495 0.61832 D51 2.83770 0.00012 0.00000 0.01074 0.00536 2.84306 D52 -1.38548 -0.00003 0.00000 0.00957 0.00475 -1.38074 D53 0.19801 -0.00039 0.00000 -0.01478 -0.00736 0.19065 D54 -1.90786 -0.00011 0.00000 -0.01241 -0.00618 -1.91404 D55 2.29643 -0.00011 0.00000 -0.01720 -0.00860 2.28783 D56 0.47637 -0.00017 0.00000 -0.01062 -0.00527 0.47111 D57 2.62505 0.00015 0.00000 -0.00952 -0.00470 2.62035 D58 -1.59704 -0.00007 0.00000 -0.01467 -0.00730 -1.60435 D59 -1.59426 -0.00005 0.00000 0.01108 0.00561 -1.58865 D60 0.55442 0.00027 0.00000 0.01217 0.00617 0.56059 D61 2.61551 0.00005 0.00000 0.00703 0.00357 2.61908 D62 2.64587 -0.00029 0.00000 -0.00364 -0.00180 2.64407 D63 -1.48864 0.00002 0.00000 -0.00255 -0.00123 -1.48988 D64 0.57245 -0.00019 0.00000 -0.00769 -0.00384 0.56861 D65 -2.54331 -0.00022 0.00000 -0.00089 -0.00034 -2.54365 D66 -0.97202 0.00026 0.00000 0.02593 0.01291 -0.95910 D67 1.65406 0.00042 0.00000 0.00606 0.00310 1.65716 D68 -0.48791 0.00016 0.00000 0.00646 0.00333 -0.48457 D69 -2.58794 0.00037 0.00000 0.00921 0.00468 -2.58326 D70 0.37451 -0.00046 0.00000 -0.02837 -0.01417 0.36034 D71 -1.15208 -0.00011 0.00000 0.00307 0.00144 -1.15063 D72 0.31774 -0.00025 0.00000 -0.01472 -0.00735 0.31039 D73 -1.48022 -0.00026 0.00000 -0.01397 -0.00700 -1.48722 D74 2.18702 -0.00034 0.00000 -0.01026 -0.00519 2.18184 D75 2.01204 -0.00003 0.00000 -0.01134 -0.00563 2.00640 D76 0.21408 -0.00004 0.00000 -0.01059 -0.00529 0.20879 D77 -2.40187 -0.00011 0.00000 -0.00687 -0.00347 -2.40534 D78 -1.78899 0.00019 0.00000 -0.00821 -0.00406 -1.79306 D79 2.69623 0.00018 0.00000 -0.00746 -0.00371 2.69252 D80 0.08029 0.00011 0.00000 -0.00375 -0.00190 0.07839 D81 -2.24521 0.00029 0.00000 0.00522 0.00266 -2.24255 D82 2.38745 0.00009 0.00000 0.00698 0.00352 2.39097 D83 -0.18720 -0.00007 0.00000 0.00446 0.00227 -0.18493 D84 1.96030 -0.00016 0.00000 0.00504 0.00249 1.96280 D85 0.05939 -0.00014 0.00000 0.00103 0.00053 0.05992 D86 -2.62804 -0.00015 0.00000 0.00422 0.00209 -2.62596 D87 3.10128 -0.00024 0.00000 -0.02417 -0.01204 3.08924 D88 -2.56608 -0.00004 0.00000 0.00074 0.00035 -2.56574 D89 1.00198 -0.00040 0.00000 -0.02679 -0.01333 0.98865 D90 1.61780 -0.00020 0.00000 -0.00188 -0.00095 1.61686 D91 -1.04636 -0.00028 0.00000 -0.02620 -0.01302 -1.05938 D92 -0.43054 -0.00008 0.00000 -0.00129 -0.00064 -0.43118 D93 1.91629 -0.00003 0.00000 0.00001 0.00002 1.91631 D94 -2.26007 0.00020 0.00000 0.00160 0.00083 -2.25924 D95 -0.17438 0.00010 0.00000 0.00225 0.00113 -0.17325 D96 -1.86187 -0.00005 0.00000 -0.00385 -0.00194 -1.86381 D97 2.28394 -0.00018 0.00000 -0.00268 -0.00140 2.28254 D98 0.22304 -0.00004 0.00000 -0.00412 -0.00208 0.22096 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.033977 0.001800 NO RMS Displacement 0.006375 0.001200 NO Predicted change in Energy=-7.343715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179448 1.169467 0.028615 2 6 0 0.749933 1.744052 0.882684 3 6 0 0.603685 -0.969994 0.762146 4 6 0 -0.205819 -0.234677 -0.089860 5 1 0 -0.680609 1.784398 -0.716797 6 1 0 -0.685636 -0.698042 -0.949509 7 6 0 1.224242 1.038509 2.141788 8 1 0 2.313020 1.019623 2.140593 9 1 0 0.886806 1.571191 3.038366 10 6 0 0.782345 -0.438685 2.173204 11 1 0 1.510317 -1.034419 2.731259 12 1 0 -0.182621 -0.544919 2.690472 13 1 0 0.678828 -2.047880 0.627874 14 1 0 0.907213 2.821054 0.851573 15 6 0 2.683697 -0.317497 -0.018461 16 1 0 2.567516 -1.124631 -0.723430 17 6 0 2.623068 1.042795 -0.284353 18 1 0 2.280560 1.526133 -1.183970 19 6 0 4.396067 0.706574 1.070497 20 1 0 5.389396 0.623376 0.597561 21 1 0 4.496956 0.990061 2.128241 22 8 0 3.626650 1.707693 0.405250 23 8 0 3.687702 -0.521128 0.945519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386842 0.000000 3 C 2.393461 2.720655 0.000000 4 C 1.409379 2.403054 1.386326 0.000000 5 H 1.088550 2.146256 3.379846 2.166827 0.000000 6 H 2.168073 3.373664 2.160108 1.088085 2.493329 7 C 2.540275 1.519245 2.514476 2.940464 3.515155 8 H 3.270368 2.133162 2.963195 3.590646 4.208489 9 H 3.218211 2.166929 3.423296 3.773696 4.074739 10 C 2.847887 2.535909 1.518320 2.477811 3.928669 11 H 3.875139 3.422764 2.168764 3.397561 4.963363 12 H 3.166167 3.062212 2.125419 2.797683 4.157306 13 H 3.383351 3.801148 1.088812 2.141365 4.282821 14 H 2.141456 1.088870 3.804231 3.385650 2.460817 15 C 3.226589 2.966731 2.315503 2.891585 4.027927 16 H 3.657084 3.756668 2.467282 2.980741 4.360368 17 C 2.822781 2.315680 3.037168 3.110042 3.413395 18 H 2.765721 2.580962 3.581889 3.237222 3.008899 19 C 4.715414 3.795514 4.157899 4.838361 5.488967 20 H 5.624405 4.781404 5.046677 5.702213 6.318264 21 H 5.129266 4.019962 4.567887 5.341914 5.960905 22 O 3.862373 2.916294 4.054098 4.325015 4.451669 23 O 4.318990 3.710186 3.121902 4.039006 5.211611 6 7 8 9 10 6 H 0.000000 7 C 4.027327 0.000000 8 H 4.635844 1.088942 0.000000 9 H 4.850272 1.096113 1.773220 0.000000 10 C 3.460285 1.542194 2.114401 2.190666 0.000000 11 H 4.299234 2.174016 2.283048 2.696717 1.093740 12 H 3.677762 2.188050 2.996395 2.396378 1.100006 13 H 2.484343 3.480691 3.790577 4.353320 2.233444 14 H 4.262054 2.223202 2.623552 2.518856 3.519687 15 C 3.516258 2.938611 2.566477 4.017480 2.904001 16 H 3.288782 3.833149 3.586812 4.923753 3.471001 17 C 3.797429 2.800516 2.444797 3.786062 3.409198 18 H 3.714868 3.523386 3.363083 4.446650 4.168426 19 C 5.645979 3.364271 2.362666 4.115213 3.947983 20 H 6.406683 4.461555 3.464397 5.208569 4.983527 21 H 6.259512 3.273100 2.184170 3.768185 3.980159 22 O 5.120425 3.038904 2.282648 3.802457 3.977772 23 O 4.769541 3.151533 2.385763 4.074656 3.155171 11 12 13 14 15 11 H 0.000000 12 H 1.762758 0.000000 13 H 2.478448 2.693566 0.000000 14 H 4.331469 3.987363 4.879418 0.000000 15 C 3.074371 3.950420 2.726073 3.709900 0.000000 16 H 3.613957 4.421996 2.499111 4.561323 1.077936 17 C 3.827133 4.386606 3.763575 2.719686 1.387360 18 H 4.741173 5.036648 4.315309 2.776030 2.218085 19 C 3.757226 5.015470 4.647666 4.085468 2.273051 20 H 4.727389 6.065687 5.415346 4.998427 2.930107 21 H 3.658164 4.956885 5.104732 4.227134 3.099345 22 O 4.172334 4.980668 4.779493 2.972224 2.273783 23 O 2.862401 4.245566 3.388982 4.348578 1.406680 16 17 18 19 20 16 H 0.000000 17 C 2.212150 0.000000 18 H 2.705732 1.077144 0.000000 19 C 3.148823 2.256587 3.198385 0.000000 20 H 3.572611 2.933641 3.695089 1.103310 0.000000 21 H 4.040630 3.055297 4.021259 1.099712 1.809389 22 O 3.227653 1.387378 2.090584 1.427163 2.078461 23 O 2.098673 2.256521 3.272010 1.422903 2.080078 21 22 23 21 H 0.000000 22 O 2.059399 0.000000 23 O 2.082646 2.294181 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 1.966550 -1.151436 -0.303672 2 6 0 0.975734 -1.256324 0.661011 3 6 0 1.426557 1.173948 -0.475872 4 6 0 2.150989 0.089455 -0.945950 5 1 0 2.397788 -2.052937 -0.735265 6 1 0 2.682609 0.136243 -1.894170 7 6 0 0.579717 -0.077602 1.533873 8 1 0 -0.500026 0.051015 1.475492 9 1 0 0.852255 -0.257744 2.580170 10 6 0 1.184778 1.245129 1.021383 11 1 0 0.526611 2.080506 1.276780 12 1 0 2.153909 1.441787 1.503176 13 1 0 1.473499 2.119704 -1.013323 14 1 0 0.698472 -2.240775 1.034669 15 6 0 -0.711112 0.489373 -1.044447 16 1 0 -0.502670 0.948312 -1.997270 17 6 0 -0.802942 -0.867443 -0.769883 18 1 0 -0.514063 -1.690937 -1.401266 19 6 0 -2.531234 0.142204 0.272136 20 1 0 -3.507392 0.139337 -0.242062 21 1 0 -2.666742 0.297546 1.352354 22 8 0 -1.877115 -1.110630 0.073818 23 8 0 -1.688943 1.148644 -0.277663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9640118 1.0049875 0.9349206 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 651.6801307000 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= 0.999991 -0.004082 0.000826 -0.001227 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.480077033 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247921 0.000355659 -0.000017484 2 6 -0.002793691 0.001256615 0.001857367 3 6 -0.005189475 -0.001908714 0.002335811 4 6 -0.000145177 -0.000164688 -0.000130644 5 1 0.000009199 0.000007839 -0.000016741 6 1 -0.000001820 -0.000020176 0.000004741 7 6 0.000535558 -0.007065463 -0.005373805 8 1 -0.000917393 0.010449063 0.008295287 9 1 -0.000140793 0.000152908 -0.000102480 10 6 -0.000186357 0.000301744 -0.000835135 11 1 0.000520301 -0.000348271 0.000249318 12 1 0.000021506 0.000063682 0.000017225 13 1 0.000030015 -0.000014506 0.000042424 14 1 0.000092077 0.000007467 -0.000078742 15 6 0.004797403 0.001646661 -0.002443157 16 1 -0.000044166 0.000048054 -0.000065208 17 6 0.002860858 -0.000929670 -0.001655176 18 1 0.000051373 0.000040914 0.000015742 19 6 0.000090072 0.000140554 0.000044727 20 1 -0.000068238 0.000147046 -0.000100641 21 1 0.000533217 -0.003438219 -0.002486798 22 8 -0.000214572 -0.000596018 0.000032392 23 8 0.000408023 -0.000132480 0.000410978 ------------------------------------------------------------------- Cartesian Forces: Max 0.010449063 RMS 0.002318800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004894565 RMS 0.000487816 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 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 --- -0.00080 0.00020 0.00384 0.00699 0.01343 Eigenvalues --- 0.01400 0.01410 0.01528 0.01589 0.01648 Eigenvalues --- 0.01901 0.02110 0.02291 0.02362 0.02609 Eigenvalues --- 0.03064 0.03301 0.03409 0.03839 0.04260 Eigenvalues --- 0.04400 0.04619 0.04905 0.05183 0.05290 Eigenvalues --- 0.05791 0.05869 0.06373 0.07134 0.07362 Eigenvalues --- 0.08876 0.09250 0.10656 0.11805 0.11942 Eigenvalues --- 0.12295 0.14856 0.16312 0.17766 0.19830 Eigenvalues --- 0.22838 0.23956 0.26385 0.27333 0.29275 Eigenvalues --- 0.30228 0.31841 0.32141 0.32600 0.32926 Eigenvalues --- 0.34416 0.35291 0.35305 0.35456 0.35482 Eigenvalues --- 0.36183 0.38192 0.38352 0.41122 0.41211 Eigenvalues --- 0.435081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D65 D54 D53 D55 1 0.45252 0.36706 -0.35664 -0.35297 -0.33961 D66 R15 A25 D98 D96 1 0.30141 0.20380 -0.12948 0.07457 0.07409 RFO step: Lambda0=8.653195290D-08 Lambda=-1.23951257D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.01145828 RMS(Int)= 0.01810786 Iteration 2 RMS(Cart)= 0.00019107 RMS(Int)= 0.01787786 Iteration 3 RMS(Cart)= 0.00018589 RMS(Int)= 0.01765412 Iteration 4 RMS(Cart)= 0.00018090 RMS(Int)= 0.01743638 Iteration 5 RMS(Cart)= 0.00017614 RMS(Int)= 0.01722438 Iteration 6 RMS(Cart)= 0.00017157 RMS(Int)= 0.01701790 Iteration 7 RMS(Cart)= 0.00016718 RMS(Int)= 0.01681669 Iteration 8 RMS(Cart)= 0.00016298 RMS(Int)= 0.01662056 Iteration 9 RMS(Cart)= 0.00015893 RMS(Int)= 0.01642930 Iteration 10 RMS(Cart)= 0.00015504 RMS(Int)= 0.01624273 Iteration 11 RMS(Cart)= 0.00015130 RMS(Int)= 0.01606066 Iteration 12 RMS(Cart)= 0.00014771 RMS(Int)= 0.01588293 Iteration 13 RMS(Cart)= 0.00014424 RMS(Int)= 0.01570938 Iteration 14 RMS(Cart)= 0.00014090 RMS(Int)= 0.01553984 Iteration 15 RMS(Cart)= 0.00013768 RMS(Int)= 0.01537419 Iteration 16 RMS(Cart)= 0.00013458 RMS(Int)= 0.01521228 Iteration 17 RMS(Cart)= 0.00013158 RMS(Int)= 0.01505397 Iteration 18 RMS(Cart)= 0.00012869 RMS(Int)= 0.01489915 Iteration 19 RMS(Cart)= 0.00012589 RMS(Int)= 0.01474770 Iteration 20 RMS(Cart)= 0.00012320 RMS(Int)= 0.01459949 Iteration 21 RMS(Cart)= 0.00012059 RMS(Int)= 0.01445443 Iteration 22 RMS(Cart)= 0.00011806 RMS(Int)= 0.01431241 Iteration 23 RMS(Cart)= 0.00011562 RMS(Int)= 0.01417333 Iteration 24 RMS(Cart)= 0.00011325 RMS(Int)= 0.01403710 Iteration 25 RMS(Cart)= 0.00011097 RMS(Int)= 0.01390363 Iteration 26 RMS(Cart)= 0.00010875 RMS(Int)= 0.01377282 Iteration 27 RMS(Cart)= 0.00010660 RMS(Int)= 0.01364461 Iteration 28 RMS(Cart)= 0.00010452 RMS(Int)= 0.01351890 Iteration 29 RMS(Cart)= 0.00010249 RMS(Int)= 0.01339563 Iteration 30 RMS(Cart)= 0.00010053 RMS(Int)= 0.01327471 Iteration 31 RMS(Cart)= 0.00009863 RMS(Int)= 0.01315609 Iteration 32 RMS(Cart)= 0.00009679 RMS(Int)= 0.01303969 Iteration 33 RMS(Cart)= 0.00009499 RMS(Int)= 0.01292545 Iteration 34 RMS(Cart)= 0.00009325 RMS(Int)= 0.01281330 Iteration 35 RMS(Cart)= 0.00009156 RMS(Int)= 0.01270320 Iteration 36 RMS(Cart)= 0.00008991 RMS(Int)= 0.01259507 Iteration 37 RMS(Cart)= 0.00008831 RMS(Int)= 0.01248887 Iteration 38 RMS(Cart)= 0.00008676 RMS(Int)= 0.01238454 Iteration 39 RMS(Cart)= 0.00008524 RMS(Int)= 0.01228204 Iteration 40 RMS(Cart)= 0.00008377 RMS(Int)= 0.01218131 Iteration 41 RMS(Cart)= 0.00008234 RMS(Int)= 0.01208230 Iteration 42 RMS(Cart)= 0.00008094 RMS(Int)= 0.01198498 Iteration 43 RMS(Cart)= 0.00007958 RMS(Int)= 0.01188929 Iteration 44 RMS(Cart)= 0.00007826 RMS(Int)= 0.01179520 Iteration 45 RMS(Cart)= 0.00007697 RMS(Int)= 0.01170265 Iteration 46 RMS(Cart)= 0.00007571 RMS(Int)= 0.01161163 Iteration 47 RMS(Cart)= 0.00007448 RMS(Int)= 0.01152208 Iteration 48 RMS(Cart)= 0.00007329 RMS(Int)= 0.01143396 Iteration 49 RMS(Cart)= 0.00007212 RMS(Int)= 0.01134726 Iteration 50 RMS(Cart)= 0.00007098 RMS(Int)= 0.01126192 Iteration 51 RMS(Cart)= 0.00006987 RMS(Int)= 0.01117791 Iteration 52 RMS(Cart)= 0.00006879 RMS(Int)= 0.01109521 Iteration 53 RMS(Cart)= 0.00006773 RMS(Int)= 0.01101379 Iteration 54 RMS(Cart)= 0.00006670 RMS(Int)= 0.01093360 Iteration 55 RMS(Cart)= 0.00006569 RMS(Int)= 0.01085463 Iteration 56 RMS(Cart)= 0.00006470 RMS(Int)= 0.01077685 Iteration 57 RMS(Cart)= 0.00006374 RMS(Int)= 0.01070022 Iteration 58 RMS(Cart)= 0.00006280 RMS(Int)= 0.01062472 Iteration 59 RMS(Cart)= 0.00006188 RMS(Int)= 0.01055034 Iteration 60 RMS(Cart)= 0.00006098 RMS(Int)= 0.01047703 Iteration 61 RMS(Cart)= 0.00006010 RMS(Int)= 0.01040478 Iteration 62 RMS(Cart)= 0.00005925 RMS(Int)= 0.01033356 Iteration 63 RMS(Cart)= 0.00005840 RMS(Int)= 0.01026336 Iteration 64 RMS(Cart)= 0.00005758 RMS(Int)= 0.01019414 Iteration 65 RMS(Cart)= 0.00005678 RMS(Int)= 0.01012589 Iteration 66 RMS(Cart)= 0.00005599 RMS(Int)= 0.01005859 Iteration 67 RMS(Cart)= 0.00005522 RMS(Int)= 0.00999222 Iteration 68 RMS(Cart)= 0.00005447 RMS(Int)= 0.00992675 Iteration 69 RMS(Cart)= 0.00005373 RMS(Int)= 0.00986217 Iteration 70 RMS(Cart)= 0.00005300 RMS(Int)= 0.00979846 Iteration 71 RMS(Cart)= 0.00005230 RMS(Int)= 0.00973561 Iteration 72 RMS(Cart)= 0.00005160 RMS(Int)= 0.00967358 Iteration 73 RMS(Cart)= 0.00005092 RMS(Int)= 0.00961238 Iteration 74 RMS(Cart)= 0.00005026 RMS(Int)= 0.00955198 Iteration 75 RMS(Cart)= 0.00004960 RMS(Int)= 0.00949236 Iteration 76 RMS(Cart)= 0.00004896 RMS(Int)= 0.00943351 Iteration 77 RMS(Cart)= 0.00004834 RMS(Int)= 0.00937542 Iteration 78 RMS(Cart)= 0.00004772 RMS(Int)= 0.00931807 Iteration 79 RMS(Cart)= 0.00004712 RMS(Int)= 0.00926144 Iteration 80 RMS(Cart)= 0.00004653 RMS(Int)= 0.00920552 Iteration 81 RMS(Cart)= 0.00004595 RMS(Int)= 0.00915030 Iteration 82 RMS(Cart)= 0.00004538 RMS(Int)= 0.00909577 Iteration 83 RMS(Cart)= 0.00004482 RMS(Int)= 0.00904190 Iteration 84 RMS(Cart)= 0.00004427 RMS(Int)= 0.00898870 Iteration 85 RMS(Cart)= 0.00004373 RMS(Int)= 0.00893614 Iteration 86 RMS(Cart)= 0.00004321 RMS(Int)= 0.00888422 Iteration 87 RMS(Cart)= 0.00004269 RMS(Int)= 0.00883292 Iteration 88 RMS(Cart)= 0.00004218 RMS(Int)= 0.00878223 Iteration 89 RMS(Cart)= 0.00004168 RMS(Int)= 0.00873214 Iteration 90 RMS(Cart)= 0.00004119 RMS(Int)= 0.00868264 Iteration 91 RMS(Cart)= 0.00004071 RMS(Int)= 0.00863372 Iteration 92 RMS(Cart)= 0.00004024 RMS(Int)= 0.00858537 Iteration 93 RMS(Cart)= 0.00003977 RMS(Int)= 0.00853758 Iteration 94 RMS(Cart)= 0.00003931 RMS(Int)= 0.00849033 Iteration 95 RMS(Cart)= 0.00003887 RMS(Int)= 0.00844363 Iteration 96 RMS(Cart)= 0.00003843 RMS(Int)= 0.00839745 Iteration 97 RMS(Cart)= 0.00003799 RMS(Int)= 0.00835180 Iteration 98 RMS(Cart)= 0.00003757 RMS(Int)= 0.00830665 Iteration 99 RMS(Cart)= 0.00003715 RMS(Int)= 0.00826201 Iteration100 RMS(Cart)= 0.00003674 RMS(Int)= 0.00821787 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00704487 RMS(Int)= 0.02187504 Iteration 2 RMS(Cart)= 0.00039768 RMS(Int)= 0.02135013 Iteration 3 RMS(Cart)= 0.00037683 RMS(Int)= 0.02085292 Iteration 4 RMS(Cart)= 0.00035766 RMS(Int)= 0.02038119 Iteration 5 RMS(Cart)= 0.00034005 RMS(Int)= 0.01993282 Iteration 6 RMS(Cart)= 0.00032382 RMS(Int)= 0.01950599 Iteration 7 RMS(Cart)= 0.00030881 RMS(Int)= 0.01909906 Iteration 8 RMS(Cart)= 0.00029490 RMS(Int)= 0.01871058 Iteration 9 RMS(Cart)= 0.00028197 RMS(Int)= 0.01833922 Iteration 10 RMS(Cart)= 0.00026994 RMS(Int)= 0.01798379 Iteration 11 RMS(Cart)= 0.00025872 RMS(Int)= 0.01764323 Iteration 12 RMS(Cart)= 0.00024823 RMS(Int)= 0.01731655 Iteration 13 RMS(Cart)= 0.00023840 RMS(Int)= 0.01700287 Iteration 14 RMS(Cart)= 0.00022919 RMS(Int)= 0.01670137 Iteration 15 RMS(Cart)= 0.00022053 RMS(Int)= 0.01641132 Iteration 16 RMS(Cart)= 0.00021239 RMS(Int)= 0.01613203 Iteration 17 RMS(Cart)= 0.00020472 RMS(Int)= 0.01586288 Iteration 18 RMS(Cart)= 0.00019747 RMS(Int)= 0.01560330 Iteration 19 RMS(Cart)= 0.00019063 RMS(Int)= 0.01535275 Iteration 20 RMS(Cart)= 0.00018416 RMS(Int)= 0.01511074 Iteration 21 RMS(Cart)= 0.00017804 RMS(Int)= 0.01487682 Iteration 22 RMS(Cart)= 0.00017222 RMS(Int)= 0.01465057 Iteration 23 RMS(Cart)= 0.00016671 RMS(Int)= 0.01443160 Iteration 24 RMS(Cart)= 0.00016147 RMS(Int)= 0.01421954 Iteration 25 RMS(Cart)= 0.00015648 RMS(Int)= 0.01401406 Iteration 26 RMS(Cart)= 0.00015174 RMS(Int)= 0.01381483 Iteration 27 RMS(Cart)= 0.00014721 RMS(Int)= 0.01362157 Iteration 28 RMS(Cart)= 0.00014290 RMS(Int)= 0.01343399 Iteration 29 RMS(Cart)= 0.00013878 RMS(Int)= 0.01325184 Iteration 30 RMS(Cart)= 0.00013485 RMS(Int)= 0.01307487 Iteration 31 RMS(Cart)= 0.00013109 RMS(Int)= 0.01290285 Iteration 32 RMS(Cart)= 0.00012749 RMS(Int)= 0.01273558 Iteration 33 RMS(Cart)= 0.00012404 RMS(Int)= 0.01257285 Iteration 34 RMS(Cart)= 0.00012074 RMS(Int)= 0.01241446 Iteration 35 RMS(Cart)= 0.00011757 RMS(Int)= 0.01226024 Iteration 36 RMS(Cart)= 0.00011454 RMS(Int)= 0.01211002 Iteration 37 RMS(Cart)= 0.00011162 RMS(Int)= 0.01196364 Iteration 38 RMS(Cart)= 0.00010882 RMS(Int)= 0.01182095 Iteration 39 RMS(Cart)= 0.00010612 RMS(Int)= 0.01168181 Iteration 40 RMS(Cart)= 0.00010353 RMS(Int)= 0.01154607 Iteration 41 RMS(Cart)= 0.00010104 RMS(Int)= 0.01141361 Iteration 42 RMS(Cart)= 0.00009863 RMS(Int)= 0.01128432 Iteration 43 RMS(Cart)= 0.00009632 RMS(Int)= 0.01115806 Iteration 44 RMS(Cart)= 0.00009409 RMS(Int)= 0.01103474 Iteration 45 RMS(Cart)= 0.00009194 RMS(Int)= 0.01091425 Iteration 46 RMS(Cart)= 0.00008986 RMS(Int)= 0.01079649 Iteration 47 RMS(Cart)= 0.00008786 RMS(Int)= 0.01068136 Iteration 48 RMS(Cart)= 0.00008593 RMS(Int)= 0.01056877 Iteration 49 RMS(Cart)= 0.00008406 RMS(Int)= 0.01045864 Iteration 50 RMS(Cart)= 0.00008225 RMS(Int)= 0.01035088 Iteration 51 RMS(Cart)= 0.00008050 RMS(Int)= 0.01024542 Iteration 52 RMS(Cart)= 0.00007881 RMS(Int)= 0.01014219 Iteration 53 RMS(Cart)= 0.00007717 RMS(Int)= 0.01004110 Iteration 54 RMS(Cart)= 0.00007559 RMS(Int)= 0.00994209 Iteration 55 RMS(Cart)= 0.00007406 RMS(Int)= 0.00984510 Iteration 56 RMS(Cart)= 0.00007257 RMS(Int)= 0.00975006 Iteration 57 RMS(Cart)= 0.00007113 RMS(Int)= 0.00965691 Iteration 58 RMS(Cart)= 0.00006973 RMS(Int)= 0.00956560 Iteration 59 RMS(Cart)= 0.00006837 RMS(Int)= 0.00947607 Iteration 60 RMS(Cart)= 0.00006706 RMS(Int)= 0.00938826 Iteration 61 RMS(Cart)= 0.00006578 RMS(Int)= 0.00930214 Iteration 62 RMS(Cart)= 0.00006454 RMS(Int)= 0.00921763 Iteration 63 RMS(Cart)= 0.00006334 RMS(Int)= 0.00913471 Iteration 64 RMS(Cart)= 0.00006217 RMS(Int)= 0.00905332 Iteration 65 RMS(Cart)= 0.00006103 RMS(Int)= 0.00897343 Iteration 66 RMS(Cart)= 0.00005993 RMS(Int)= 0.00889498 Iteration 67 RMS(Cart)= 0.00005886 RMS(Int)= 0.00881794 Iteration 68 RMS(Cart)= 0.00005781 RMS(Int)= 0.00874227 Iteration 69 RMS(Cart)= 0.00005679 RMS(Int)= 0.00866794 Iteration 70 RMS(Cart)= 0.00005580 RMS(Int)= 0.00859491 Iteration 71 RMS(Cart)= 0.00005484 RMS(Int)= 0.00852314 Iteration 72 RMS(Cart)= 0.00005390 RMS(Int)= 0.00845259 Iteration 73 RMS(Cart)= 0.00005299 RMS(Int)= 0.00838325 Iteration 74 RMS(Cart)= 0.00005210 RMS(Int)= 0.00831507 Iteration 75 RMS(Cart)= 0.00005123 RMS(Int)= 0.00824803 Iteration 76 RMS(Cart)= 0.00005039 RMS(Int)= 0.00818210 Iteration 77 RMS(Cart)= 0.00004956 RMS(Int)= 0.00811725 Iteration 78 RMS(Cart)= 0.00004876 RMS(Int)= 0.00805345 Iteration 79 RMS(Cart)= 0.00004798 RMS(Int)= 0.00799068 Iteration 80 RMS(Cart)= 0.00004721 RMS(Int)= 0.00792891 Iteration 81 RMS(Cart)= 0.00004647 RMS(Int)= 0.00786812 Iteration 82 RMS(Cart)= 0.00004574 RMS(Int)= 0.00780828 Iteration 83 RMS(Cart)= 0.00004503 RMS(Int)= 0.00774938 Iteration 84 RMS(Cart)= 0.00004433 RMS(Int)= 0.00769138 Iteration 85 RMS(Cart)= 0.00004366 RMS(Int)= 0.00763427 Iteration 86 RMS(Cart)= 0.00004299 RMS(Int)= 0.00757803 Iteration 87 RMS(Cart)= 0.00004235 RMS(Int)= 0.00752264 Iteration 88 RMS(Cart)= 0.00004172 RMS(Int)= 0.00746807 Iteration 89 RMS(Cart)= 0.00004110 RMS(Int)= 0.00741432 Iteration 90 RMS(Cart)= 0.00004050 RMS(Int)= 0.00736135 Iteration 91 RMS(Cart)= 0.00003990 RMS(Int)= 0.00730916 Iteration 92 RMS(Cart)= 0.00003933 RMS(Int)= 0.00725772 Iteration 93 RMS(Cart)= 0.00003876 RMS(Int)= 0.00720702 Iteration 94 RMS(Cart)= 0.00003821 RMS(Int)= 0.00715705 Iteration 95 RMS(Cart)= 0.00003767 RMS(Int)= 0.00710778 Iteration 96 RMS(Cart)= 0.00003714 RMS(Int)= 0.00705921 Iteration 97 RMS(Cart)= 0.00003662 RMS(Int)= 0.00701131 Iteration 98 RMS(Cart)= 0.00003612 RMS(Int)= 0.00696408 Iteration 99 RMS(Cart)= 0.00003562 RMS(Int)= 0.00691749 Iteration100 RMS(Cart)= 0.00003514 RMS(Int)= 0.00687154 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00333444 RMS(Int)= 0.02444412 Iteration 2 RMS(Cart)= 0.00061582 RMS(Int)= 0.02358442 Iteration 3 RMS(Cart)= 0.00056602 RMS(Int)= 0.02279509 Iteration 4 RMS(Cart)= 0.00052255 RMS(Int)= 0.02206710 Iteration 5 RMS(Cart)= 0.00048433 RMS(Int)= 0.02139295 Iteration 6 RMS(Cart)= 0.00045053 RMS(Int)= 0.02076634 Iteration 7 RMS(Cart)= 0.00042047 RMS(Int)= 0.02018197 Iteration 8 RMS(Cart)= 0.00039359 RMS(Int)= 0.01963533 Iteration 9 RMS(Cart)= 0.00036943 RMS(Int)= 0.01912255 Iteration 10 RMS(Cart)= 0.00034763 RMS(Int)= 0.01864032 Iteration 11 RMS(Cart)= 0.00032787 RMS(Int)= 0.01818573 Iteration 12 RMS(Cart)= 0.00030990 RMS(Int)= 0.01775627 Iteration 13 RMS(Cart)= 0.00029349 RMS(Int)= 0.01734974 Iteration 14 RMS(Cart)= 0.00027847 RMS(Int)= 0.01696418 Iteration 15 RMS(Cart)= 0.00026466 RMS(Int)= 0.01659787 Iteration 16 RMS(Cart)= 0.00025195 RMS(Int)= 0.01624929 Iteration 17 RMS(Cart)= 0.00024021 RMS(Int)= 0.01591708 Iteration 18 RMS(Cart)= 0.00022934 RMS(Int)= 0.01560000 Iteration 19 RMS(Cart)= 0.00021925 RMS(Int)= 0.01529698 Iteration 20 RMS(Cart)= 0.00020987 RMS(Int)= 0.01500700 Iteration 21 RMS(Cart)= 0.00020112 RMS(Int)= 0.01472919 Iteration 22 RMS(Cart)= 0.00019295 RMS(Int)= 0.01446274 Iteration 23 RMS(Cart)= 0.00018531 RMS(Int)= 0.01420690 Iteration 24 RMS(Cart)= 0.00017815 RMS(Int)= 0.01396101 Iteration 25 RMS(Cart)= 0.00017143 RMS(Int)= 0.01372445 Iteration 26 RMS(Cart)= 0.00016511 RMS(Int)= 0.01349667 Iteration 27 RMS(Cart)= 0.00015916 RMS(Int)= 0.01327714 Iteration 28 RMS(Cart)= 0.00015355 RMS(Int)= 0.01306539 Iteration 29 RMS(Cart)= 0.00014825 RMS(Int)= 0.01286100 Iteration 30 RMS(Cart)= 0.00014324 RMS(Int)= 0.01266355 Iteration 31 RMS(Cart)= 0.00013850 RMS(Int)= 0.01247267 Iteration 32 RMS(Cart)= 0.00013400 RMS(Int)= 0.01228802 Iteration 33 RMS(Cart)= 0.00012974 RMS(Int)= 0.01210928 Iteration 34 RMS(Cart)= 0.00012569 RMS(Int)= 0.01193614 Iteration 35 RMS(Cart)= 0.00012183 RMS(Int)= 0.01176834 Iteration 36 RMS(Cart)= 0.00011817 RMS(Int)= 0.01160561 Iteration 37 RMS(Cart)= 0.00011468 RMS(Int)= 0.01144771 Iteration 38 RMS(Cart)= 0.00011135 RMS(Int)= 0.01129442 Iteration 39 RMS(Cart)= 0.00010817 RMS(Int)= 0.01114553 Iteration 40 RMS(Cart)= 0.00010513 RMS(Int)= 0.01100083 Iteration 41 RMS(Cart)= 0.00010223 RMS(Int)= 0.01086015 Iteration 42 RMS(Cart)= 0.00009945 RMS(Int)= 0.01072330 Iteration 43 RMS(Cart)= 0.00009679 RMS(Int)= 0.01059013 Iteration 44 RMS(Cart)= 0.00009425 RMS(Int)= 0.01046048 Iteration 45 RMS(Cart)= 0.00009181 RMS(Int)= 0.01033420 Iteration 46 RMS(Cart)= 0.00008946 RMS(Int)= 0.01021116 Iteration 47 RMS(Cart)= 0.00008721 RMS(Int)= 0.01009123 Iteration 48 RMS(Cart)= 0.00008505 RMS(Int)= 0.00997428 Iteration 49 RMS(Cart)= 0.00008297 RMS(Int)= 0.00986020 Iteration 50 RMS(Cart)= 0.00008097 RMS(Int)= 0.00974887 Iteration 51 RMS(Cart)= 0.00007905 RMS(Int)= 0.00964021 Iteration 52 RMS(Cart)= 0.00007720 RMS(Int)= 0.00953410 Iteration 53 RMS(Cart)= 0.00007541 RMS(Int)= 0.00943045 Iteration 54 RMS(Cart)= 0.00007369 RMS(Int)= 0.00932918 Iteration 55 RMS(Cart)= 0.00007203 RMS(Int)= 0.00923019 Iteration 56 RMS(Cart)= 0.00007043 RMS(Int)= 0.00913341 Iteration 57 RMS(Cart)= 0.00006889 RMS(Int)= 0.00903877 Iteration 58 RMS(Cart)= 0.00006739 RMS(Int)= 0.00894619 Iteration 59 RMS(Cart)= 0.00006595 RMS(Int)= 0.00885559 Iteration 60 RMS(Cart)= 0.00006456 RMS(Int)= 0.00876691 Iteration 61 RMS(Cart)= 0.00006321 RMS(Int)= 0.00868010 Iteration 62 RMS(Cart)= 0.00006190 RMS(Int)= 0.00859508 Iteration 63 RMS(Cart)= 0.00006064 RMS(Int)= 0.00851180 Iteration 64 RMS(Cart)= 0.00005942 RMS(Int)= 0.00843022 Iteration 65 RMS(Cart)= 0.00005823 RMS(Int)= 0.00835026 Iteration 66 RMS(Cart)= 0.00005708 RMS(Int)= 0.00827189 Iteration 67 RMS(Cart)= 0.00005597 RMS(Int)= 0.00819505 Iteration 68 RMS(Cart)= 0.00005489 RMS(Int)= 0.00811970 Iteration 69 RMS(Cart)= 0.00005384 RMS(Int)= 0.00804580 Iteration 70 RMS(Cart)= 0.00005282 RMS(Int)= 0.00797330 Iteration 71 RMS(Cart)= 0.00005183 RMS(Int)= 0.00790215 Iteration 72 RMS(Cart)= 0.00005088 RMS(Int)= 0.00783233 Iteration 73 RMS(Cart)= 0.00004994 RMS(Int)= 0.00776379 Iteration 74 RMS(Cart)= 0.00004904 RMS(Int)= 0.00769649 Iteration 75 RMS(Cart)= 0.00004816 RMS(Int)= 0.00763041 Iteration 76 RMS(Cart)= 0.00004730 RMS(Int)= 0.00756551 Iteration 77 RMS(Cart)= 0.00004647 RMS(Int)= 0.00750175 Iteration 78 RMS(Cart)= 0.00004566 RMS(Int)= 0.00743910 Iteration 79 RMS(Cart)= 0.00004487 RMS(Int)= 0.00737754 Iteration 80 RMS(Cart)= 0.00004411 RMS(Int)= 0.00731704 Iteration 81 RMS(Cart)= 0.00004336 RMS(Int)= 0.00725756 Iteration 82 RMS(Cart)= 0.00004263 RMS(Int)= 0.00719908 Iteration 83 RMS(Cart)= 0.00004192 RMS(Int)= 0.00714158 Iteration 84 RMS(Cart)= 0.00004123 RMS(Int)= 0.00708503 Iteration 85 RMS(Cart)= 0.00004056 RMS(Int)= 0.00702941 Iteration 86 RMS(Cart)= 0.00003990 RMS(Int)= 0.00697468 Iteration 87 RMS(Cart)= 0.00003926 RMS(Int)= 0.00692084 Iteration 88 RMS(Cart)= 0.00003864 RMS(Int)= 0.00686785 Iteration 89 RMS(Cart)= 0.00003803 RMS(Int)= 0.00681571 Iteration 90 RMS(Cart)= 0.00003744 RMS(Int)= 0.00676438 Iteration 91 RMS(Cart)= 0.00003686 RMS(Int)= 0.00671384 Iteration 92 RMS(Cart)= 0.00003629 RMS(Int)= 0.00666409 Iteration 93 RMS(Cart)= 0.00003574 RMS(Int)= 0.00661510 Iteration 94 RMS(Cart)= 0.00003520 RMS(Int)= 0.00656684 Iteration 95 RMS(Cart)= 0.00003467 RMS(Int)= 0.00651932 Iteration 96 RMS(Cart)= 0.00003416 RMS(Int)= 0.00647250 Iteration 97 RMS(Cart)= 0.00003365 RMS(Int)= 0.00642637 Iteration 98 RMS(Cart)= 0.00003316 RMS(Int)= 0.00638092 Iteration 99 RMS(Cart)= 0.00003268 RMS(Int)= 0.00633613 Iteration100 RMS(Cart)= 0.00003221 RMS(Int)= 0.00629199 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 9.67D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00184362 RMS(Int)= 0.02311315 Iteration 2 RMS(Cart)= 0.00117027 RMS(Int)= 0.02144261 Iteration 3 RMS(Cart)= 0.00109708 RMS(Int)= 0.01987963 Iteration 4 RMS(Cart)= 0.00104460 RMS(Int)= 0.01839377 Iteration 5 RMS(Cart)= 0.00101218 RMS(Int)= 0.01695568 Iteration 6 RMS(Cart)= 0.00099611 RMS(Int)= 0.01554154 Iteration 7 RMS(Cart)= 0.00099546 RMS(Int)= 0.01412896 Iteration 8 RMS(Cart)= 0.00100883 RMS(Int)= 0.01269754 Iteration 9 RMS(Cart)= 0.00103503 RMS(Int)= 0.01122864 Iteration 10 RMS(Cart)= 0.00107335 RMS(Int)= 0.00970470 Iteration 11 RMS(Cart)= 0.00112364 RMS(Int)= 0.00810857 Iteration 12 RMS(Cart)= 0.00118579 RMS(Int)= 0.00642417 Iteration 13 RMS(Cart)= 0.00125976 RMS(Int)= 0.00463889 Iteration 14 RMS(Cart)= 0.00134396 RMS(Int)= 0.00275869 Iteration 15 RMS(Cart)= 0.00140299 RMS(Int)= 0.00096115 Iteration 16 RMS(Cart)= 0.00083299 RMS(Int)= 0.00014425 Iteration 17 RMS(Cart)= 0.00000249 RMS(Int)= 0.00014066 Iteration 18 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014066 Iteration 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000498 ITry= 4 IFail=0 DXMaxC= 1.08D-01 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 2.62075 0.00039 0.00000 0.00010 0.00008 2.62083 R2 2.66334 0.00061 0.00000 0.00287 0.00210 2.66544 R3 2.05706 0.00001 0.00000 0.00002 0.00001 2.05708 R4 2.87096 0.00010 0.00000 0.00178 0.00123 2.87219 R5 2.05767 0.00002 0.00000 0.00025 0.00018 2.05784 R6 4.37600 0.00347 0.00000 0.00000 0.00000 4.37600 R7 2.61978 0.00030 0.00000 0.00046 0.00039 2.62017 R8 2.86921 -0.00016 0.00000 -0.00524 -0.00360 2.86560 R9 2.05756 0.00001 0.00000 0.00030 0.00021 2.05776 R10 4.37567 0.00489 0.00000 0.00000 0.00000 4.37567 R11 2.05618 0.00001 0.00000 0.00005 0.00004 2.05622 R12 2.05780 -0.00018 0.00000 -0.01142 -0.00790 2.04990 R13 2.07135 0.00003 0.00000 -0.00027 -0.00019 2.07117 R14 2.91432 0.00021 0.00000 0.00197 0.00144 2.91576 R15 4.12748 0.00093 0.00000 -0.03014 -0.02101 4.10647 R16 2.06687 0.00074 0.00000 0.01161 0.00828 2.07515 R17 2.07871 -0.00002 0.00000 -0.00007 -0.00005 2.07866 R18 6.91293 0.00028 0.00000 -0.27935 -0.19568 6.71725 R19 2.03700 0.00001 0.00000 -0.00032 -0.00022 2.03678 R20 2.62173 -0.00043 0.00000 -0.00020 -0.00023 2.62150 R21 2.65824 0.00027 0.00000 0.00621 0.00434 2.66258 R22 2.03551 -0.00001 0.00000 0.00024 0.00017 2.03567 R23 2.62177 -0.00032 0.00000 -0.00645 -0.00453 2.61723 R24 2.08495 -0.00003 0.00000 -0.00017 -0.00012 2.08483 R25 2.07815 0.00013 0.00000 0.00164 0.00116 2.07932 R26 2.69695 -0.00014 0.00000 -0.00809 -0.00575 2.69120 R27 2.68890 -0.00023 0.00000 0.00446 0.00320 2.69210 A1 2.06813 0.00009 0.00000 0.00059 0.00031 2.06844 A2 2.09000 -0.00005 0.00000 0.00085 0.00064 2.09064 A3 2.09051 -0.00001 0.00000 -0.00086 -0.00057 2.08994 A4 2.12610 -0.00008 0.00000 -0.00130 -0.00102 2.12508 A5 2.08174 0.00003 0.00000 -0.00132 -0.00088 2.08086 A6 1.67724 0.00041 0.00000 0.01189 0.00834 1.68558 A7 2.02409 0.00005 0.00000 0.00272 0.00198 2.02606 A8 1.59530 -0.00023 0.00000 -0.00658 -0.00461 1.59069 A9 1.73989 -0.00017 0.00000 -0.00614 -0.00435 1.73554 A10 2.04234 -0.00008 0.00000 0.00605 0.00421 2.04655 A11 2.08242 0.00007 0.00000 0.00143 0.00104 2.08346 A12 1.73948 0.00015 0.00000 0.00138 0.00091 1.74039 A13 2.04082 0.00009 0.00000 -0.00586 -0.00414 2.03669 A14 1.68001 -0.00039 0.00000 -0.00971 -0.00671 1.67329 A15 1.74711 0.00005 0.00000 0.00480 0.00337 1.75047 A16 2.05539 -0.00006 0.00000 0.00218 0.00152 2.05691 A17 2.09317 0.00005 0.00000 -0.00064 -0.00046 2.09271 A18 2.11434 0.00001 0.00000 -0.00153 -0.00106 2.11327 A19 1.89579 0.00002 0.00000 0.01792 0.01246 1.90825 A20 1.93489 -0.00011 0.00000 -0.00287 -0.00214 1.93275 A21 1.95223 -0.00005 0.00000 0.00369 0.00265 1.95489 A22 1.89350 -0.00007 0.00000 0.00845 0.00624 1.89973 A23 1.84409 0.00018 0.00000 -0.04146 -0.02930 1.81479 A24 1.93973 0.00004 0.00000 0.01308 0.00920 1.94892 A25 3.13565 0.00027 0.00000 0.00829 0.00558 3.14123 A26 1.92833 0.00039 0.00000 0.00858 0.00567 1.93401 A27 1.94110 0.00010 0.00000 -0.01028 -0.00682 1.93428 A28 1.87549 -0.00025 0.00000 0.00257 0.00170 1.87719 A29 1.91920 -0.00027 0.00000 -0.01813 -0.01279 1.90641 A30 1.93205 -0.00011 0.00000 0.01127 0.00811 1.94016 A31 1.86642 0.00013 0.00000 0.00657 0.00445 1.87087 A32 1.72932 0.00021 0.00000 0.06498 0.04566 1.77498 A33 1.48334 0.00036 0.00000 0.00630 0.00450 1.48784 A34 1.87722 -0.00027 0.00000 0.00520 0.00356 1.88078 A35 1.94909 -0.00038 0.00000 -0.02023 -0.01415 1.93494 A36 2.21945 -0.00007 0.00000 -0.00122 -0.00087 2.21858 A37 2.00062 0.00001 0.00000 0.00428 0.00304 2.00366 A38 1.88017 0.00020 0.00000 0.00117 0.00078 1.88095 A39 1.80872 0.00005 0.00000 0.00582 0.00390 1.81262 A40 1.59861 0.00005 0.00000 0.00149 0.00109 1.59970 A41 1.76144 -0.00018 0.00000 -0.00567 -0.00394 1.75750 A42 2.23183 0.00001 0.00000 0.00438 0.00312 2.23495 A43 1.92093 -0.00011 0.00000 -0.00175 -0.00121 1.91973 A44 2.01540 0.00013 0.00000 -0.00401 -0.00284 2.01255 A45 1.92745 0.00013 0.00000 -0.00052 -0.00032 1.92712 A46 1.91609 -0.00006 0.00000 -0.00494 -0.00344 1.91264 A47 1.92356 -0.00004 0.00000 0.00115 0.00082 1.92438 A48 1.89333 0.00003 0.00000 0.00064 0.00044 1.89377 A49 1.93111 -0.00012 0.00000 0.00408 0.00279 1.93391 A50 1.87120 0.00006 0.00000 -0.00052 -0.00036 1.87084 A51 0.62701 0.00010 0.00000 0.02225 0.01513 0.64214 A52 1.48790 0.00041 0.00000 0.00307 0.00196 1.48986 A53 1.51175 0.00043 0.00000 0.01010 0.00690 1.51865 A54 1.86032 0.00014 0.00000 0.00652 0.00454 1.86486 A55 1.86566 -0.00028 0.00000 -0.00268 -0.00193 1.86373 D1 -0.54481 0.00013 0.00000 -0.00054 -0.00044 -0.54526 D2 2.94895 0.00016 0.00000 -0.00137 -0.00109 2.94786 D3 1.12142 0.00010 0.00000 -0.00104 -0.00082 1.12060 D4 2.87663 0.00004 0.00000 -0.00270 -0.00187 2.87475 D5 0.08721 0.00006 0.00000 -0.00354 -0.00252 0.08468 D6 -1.74033 0.00000 0.00000 -0.00321 -0.00225 -1.74258 D7 0.11780 -0.00004 0.00000 -0.01014 -0.00705 0.11075 D8 -2.81122 -0.00005 0.00000 -0.01002 -0.00693 -2.81815 D9 2.97947 0.00005 0.00000 -0.00769 -0.00542 2.97404 D10 0.05044 0.00004 0.00000 -0.00757 -0.00530 0.04514 D11 2.23099 0.00024 0.00000 -0.01080 -0.00796 2.22304 D12 -1.97329 0.00010 0.00000 0.00902 0.00628 -1.96701 D13 0.20236 0.00003 0.00000 0.02669 0.01870 0.22106 D14 -1.25187 0.00021 0.00000 -0.01072 -0.00785 -1.25971 D15 0.82703 0.00007 0.00000 0.00910 0.00640 0.83343 D16 3.00269 0.00000 0.00000 0.02677 0.01881 3.02149 D17 0.51946 -0.00009 0.00000 -0.02056 -0.01479 0.50466 D18 2.59836 -0.00022 0.00000 -0.00074 -0.00055 2.59781 D19 -1.50917 -0.00029 0.00000 0.01693 0.01186 -1.49731 D20 -1.27255 0.00006 0.00000 0.03447 0.02409 -1.24845 D21 0.99108 0.00010 0.00000 0.04098 0.02870 1.01979 D22 3.02146 0.00023 0.00000 0.03649 0.02554 3.04700 D23 0.86037 -0.00001 0.00000 0.03336 0.02319 0.88356 D24 3.12399 0.00003 0.00000 0.03988 0.02780 -3.13139 D25 -1.12881 0.00015 0.00000 0.03539 0.02464 -1.10417 D26 2.89634 -0.00003 0.00000 0.03411 0.02381 2.92015 D27 -1.12322 0.00001 0.00000 0.04062 0.02843 -1.09479 D28 0.90716 0.00013 0.00000 0.03613 0.02526 0.93242 D29 0.62218 -0.00022 0.00000 -0.00385 -0.00259 0.61959 D30 -2.73469 -0.00020 0.00000 -0.00384 -0.00263 -2.73732 D31 -3.03630 -0.00001 0.00000 -0.00225 -0.00152 -3.03782 D32 -0.10999 0.00000 0.00000 -0.00225 -0.00156 -0.11155 D33 -1.16115 0.00017 0.00000 0.00491 0.00348 -1.15767 D34 1.76516 0.00019 0.00000 0.00491 0.00344 1.76861 D35 -0.90993 0.00020 0.00000 0.02950 0.02058 -0.88935 D36 -3.04640 0.00020 0.00000 0.05372 0.03759 -3.00881 D37 1.19956 0.00014 0.00000 0.04991 0.03498 1.23454 D38 2.73609 0.00001 0.00000 0.02586 0.01807 2.75416 D39 0.59963 0.00000 0.00000 0.05008 0.03508 0.63471 D40 -1.43760 -0.00005 0.00000 0.04627 0.03247 -1.40513 D41 0.90889 0.00014 0.00000 0.02717 0.01890 0.92779 D42 -1.22758 0.00013 0.00000 0.05139 0.03592 -1.19166 D43 3.01838 0.00008 0.00000 0.04757 0.03330 3.05168 D44 -1.51675 -0.00006 0.00000 0.02714 0.01895 -1.49780 D45 0.70799 -0.00005 0.00000 0.02863 0.02002 0.72802 D46 2.76738 -0.00019 0.00000 0.02174 0.01513 2.78251 D47 2.69243 0.00008 0.00000 0.02303 0.01610 2.70853 D48 -1.36601 0.00009 0.00000 0.02452 0.01717 -1.34885 D49 0.69337 -0.00004 0.00000 0.01763 0.01227 0.70564 D50 0.61832 0.00008 0.00000 0.03061 0.02142 0.63974 D51 2.84306 0.00009 0.00000 0.03210 0.02249 2.86555 D52 -1.38074 -0.00005 0.00000 0.02521 0.01760 -1.36314 D53 0.19065 -0.00012 0.00000 -0.11326 -0.07912 0.11154 D54 -1.91404 0.00004 0.00000 -0.12530 -0.08773 -2.00178 D55 2.28783 -0.00006 0.00000 -0.12251 -0.08584 2.20199 D56 0.47111 -0.00009 0.00000 -0.03709 -0.02595 0.44516 D57 2.62035 0.00012 0.00000 -0.05667 -0.03942 2.58093 D58 -1.60435 0.00004 0.00000 -0.05292 -0.03699 -1.64134 D59 -1.58865 -0.00019 0.00000 -0.03556 -0.02471 -1.61336 D60 0.56059 0.00002 0.00000 -0.05514 -0.03818 0.52241 D61 2.61908 -0.00006 0.00000 -0.05139 -0.03575 2.58333 D62 2.64407 -0.00024 0.00000 -0.02827 -0.01976 2.62430 D63 -1.48988 -0.00003 0.00000 -0.04784 -0.03323 -1.52311 D64 0.56861 -0.00011 0.00000 -0.04410 -0.03081 0.53781 D65 -2.54365 -0.00009 0.00000 0.13742 0.09629 -2.44737 D66 -0.95910 0.00006 0.00000 0.14816 0.10368 -0.85542 D67 1.65716 0.00043 0.00000 0.01060 0.00796 1.66512 D68 -0.48457 0.00005 0.00000 0.01930 0.01409 -0.47049 D69 -2.58326 0.00026 0.00000 0.01203 0.00892 -2.57434 D70 0.36034 -0.00012 0.00000 -0.02102 -0.01495 0.34539 D71 -1.15063 -0.00023 0.00000 -0.01284 -0.00934 -1.15997 D72 0.31039 -0.00019 0.00000 -0.03409 -0.02392 0.28647 D73 -1.48722 -0.00030 0.00000 -0.04293 -0.03009 -1.51731 D74 2.18184 -0.00041 0.00000 -0.03846 -0.02702 2.15482 D75 2.00640 0.00004 0.00000 -0.02209 -0.01547 1.99093 D76 0.20879 -0.00006 0.00000 -0.03092 -0.02164 0.18716 D77 -2.40534 -0.00017 0.00000 -0.02646 -0.01857 -2.42390 D78 -1.79306 0.00030 0.00000 -0.01361 -0.00953 -1.80258 D79 2.69252 0.00019 0.00000 -0.02245 -0.01569 2.67683 D80 0.07839 0.00008 0.00000 -0.01798 -0.01262 0.06577 D81 -2.24255 0.00040 0.00000 0.02235 0.01574 -2.22681 D82 2.39097 0.00015 0.00000 0.02297 0.01610 2.40706 D83 -0.18493 -0.00002 0.00000 0.01783 0.01251 -0.17243 D84 1.96280 -0.00016 0.00000 0.01483 0.01027 1.97306 D85 0.05992 -0.00010 0.00000 0.01149 0.00809 0.06801 D86 -2.62596 -0.00016 0.00000 0.01264 0.00881 -2.61715 D87 3.08924 -0.00020 0.00000 -0.03162 -0.02191 3.06733 D88 -2.56574 -0.00012 0.00000 -0.00986 -0.00713 -2.57286 D89 0.98865 -0.00021 0.00000 -0.02566 -0.01777 0.97088 D90 1.61686 -0.00014 0.00000 -0.00389 -0.00298 1.61387 D91 -1.05938 -0.00024 0.00000 -0.02774 -0.01919 -1.07858 D92 -0.43118 -0.00016 0.00000 -0.00598 -0.00440 -0.43558 D93 1.91631 0.00000 0.00000 -0.00223 -0.00155 1.91476 D94 -2.25924 0.00014 0.00000 -0.00544 -0.00375 -2.26299 D95 -0.17325 0.00005 0.00000 -0.00053 -0.00039 -0.17365 D96 -1.86381 -0.00001 0.00000 -0.00559 -0.00393 -1.86775 D97 2.28254 -0.00006 0.00000 -0.00848 -0.00598 2.27656 D98 0.22096 -0.00007 0.00000 -0.01120 -0.00784 0.21312 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.108271 0.001800 NO RMS Displacement 0.018428 0.001200 NO Predicted change in Energy=-6.344794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186570 1.168345 0.023114 2 6 0 0.744202 1.750214 0.870781 3 6 0 0.604808 -0.967825 0.764618 4 6 0 -0.212588 -0.237776 -0.084712 5 1 0 -0.691015 1.776828 -0.725378 6 1 0 -0.699752 -0.707574 -0.936729 7 6 0 1.220432 1.053582 2.134899 8 1 0 2.304691 1.020997 2.140286 9 1 0 0.877933 1.590893 3.026660 10 6 0 0.802720 -0.431362 2.169091 11 1 0 1.567611 -1.010008 2.703867 12 1 0 -0.144646 -0.565001 2.711853 13 1 0 0.678347 -2.046890 0.638274 14 1 0 0.900781 2.827072 0.829525 15 6 0 2.678603 -0.315568 -0.032556 16 1 0 2.554298 -1.111943 -0.748118 17 6 0 2.626760 1.048328 -0.280612 18 1 0 2.302494 1.548134 -1.178095 19 6 0 4.384755 0.689265 1.086934 20 1 0 5.381901 0.619092 0.620108 21 1 0 4.476753 0.956175 2.150426 22 8 0 3.621037 1.697404 0.432329 23 8 0 3.680314 -0.539330 0.932698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386884 0.000000 3 C 2.395690 2.723682 0.000000 4 C 1.410488 2.404271 1.386532 0.000000 5 H 1.088557 2.146690 3.381178 2.167481 0.000000 6 H 2.168807 3.375325 2.159673 1.088105 2.493391 7 C 2.540169 1.519897 2.518482 2.940718 3.515380 8 H 3.272691 2.139749 2.955923 3.587732 4.213973 9 H 3.214498 2.165890 3.426145 3.770133 4.071112 10 C 2.853589 2.539352 1.516413 2.479507 3.935136 11 H 3.874121 3.414241 2.165516 3.397297 4.962618 12 H 3.199306 3.088660 2.125011 2.816464 4.194906 13 H 3.385888 3.804786 1.088922 2.142281 4.284334 14 H 2.141030 1.088964 3.806975 3.386549 2.460600 15 C 3.227122 2.970755 2.315503 2.892708 4.026469 16 H 3.647858 3.753562 2.471771 2.976564 4.344833 17 C 2.832221 2.315680 3.040669 3.123193 3.425808 18 H 2.789728 2.582054 3.603654 3.272705 3.036174 19 C 4.717864 3.798153 4.139787 4.834018 5.498246 20 H 5.627251 4.780222 5.035852 5.703447 6.327005 21 H 5.130015 4.024913 4.540286 5.330223 5.970724 22 O 3.865906 2.910534 4.038750 4.325382 4.465466 23 O 4.323921 3.723789 3.109759 4.034941 5.217502 6 7 8 9 10 6 H 0.000000 7 C 4.027862 0.000000 8 H 4.634939 1.084762 0.000000 9 H 4.845667 1.096014 1.773719 0.000000 10 C 3.461190 1.542955 2.089520 2.197862 0.000000 11 H 4.299575 2.168563 2.232912 2.710081 1.098124 12 H 3.693320 2.194567 2.973438 2.406793 1.099978 13 H 2.484664 3.485207 3.783248 4.356339 2.229081 14 H 4.263225 2.225184 2.636468 2.521123 3.524407 15 C 3.519160 2.949356 2.578267 4.029369 2.894753 16 H 3.284499 3.844540 3.599252 4.936038 3.470062 17 C 3.818293 2.795081 2.442380 3.780320 3.393766 18 H 3.762972 3.520138 3.359990 4.439726 4.167899 19 C 5.647884 3.353192 2.355051 4.107709 3.906129 20 H 6.416408 4.449854 3.455675 5.198232 4.946888 21 H 6.252583 3.257815 2.173053 3.757946 3.927356 22 O 5.131029 3.012666 2.259958 3.777104 3.935848 23 O 4.765296 3.167598 2.405251 4.095836 3.133828 11 12 13 14 15 11 H 0.000000 12 H 1.769158 0.000000 13 H 2.476407 2.678254 0.000000 14 H 4.322153 4.017740 4.882782 0.000000 15 C 3.033902 3.945217 2.729196 3.712146 0.000000 16 H 3.591677 4.422086 2.513046 4.554000 1.077819 17 C 3.776991 4.386156 3.771079 2.715757 1.387240 18 H 4.706780 5.058214 4.342954 2.762430 2.219708 19 C 3.665829 4.972829 4.628748 4.095675 2.274622 20 H 4.641641 6.026624 5.406590 4.999947 2.933834 21 H 3.554614 4.897602 5.072760 4.246482 3.100981 22 O 4.087361 4.949250 4.766715 2.972155 2.270761 23 O 2.796800 4.218575 3.372125 4.366820 1.408975 16 17 18 19 20 16 H 0.000000 17 C 2.211467 0.000000 18 H 2.706344 1.077233 0.000000 19 C 3.156318 2.256027 3.194343 0.000000 20 H 3.586623 2.930246 3.685024 1.103245 0.000000 21 H 4.046542 3.056290 4.019561 1.100327 1.809638 22 O 3.228594 1.384981 2.086697 1.424119 2.073321 23 O 2.102604 2.258929 3.272820 1.424596 2.082079 21 22 23 21 H 0.000000 22 O 2.057553 0.000000 23 O 2.086555 2.292785 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 1.983517 -1.128126 -0.329186 2 6 0 0.988104 -1.274813 0.625321 3 6 0 1.413685 1.196250 -0.438244 4 6 0 2.158386 0.135519 -0.930932 5 1 0 2.428777 -2.010146 -0.786070 6 1 0 2.700932 0.218535 -1.870465 7 6 0 0.574910 -0.127884 1.533018 8 1 0 -0.499906 0.006721 1.475044 9 1 0 0.849875 -0.337611 2.573045 10 6 0 1.146121 1.223078 1.054135 11 1 0 0.440916 2.025013 1.309992 12 1 0 2.096699 1.453154 1.557542 13 1 0 1.455343 2.159104 -0.945124 14 1 0 0.719558 -2.274263 0.964177 15 6 0 -0.708967 0.499620 -1.047020 16 1 0 -0.494292 0.969153 -1.993142 17 6 0 -0.798337 -0.860411 -0.788635 18 1 0 -0.519296 -1.678229 -1.431862 19 6 0 -2.522681 0.131579 0.275437 20 1 0 -3.502098 0.122712 -0.232317 21 1 0 -2.653092 0.275714 1.358459 22 8 0 -1.862594 -1.112007 0.061205 23 8 0 -1.691386 1.149666 -0.274036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9621324 1.0082708 0.9375579 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 651.9972173468 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= 0.999921 -0.011845 0.001752 -0.003720 Ang= -1.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.479909144 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254476 -0.000349796 0.000109498 2 6 -0.002073568 0.000901644 0.001693388 3 6 -0.005446648 -0.001223070 0.001497154 4 6 -0.000003601 0.000192678 0.000194195 5 1 -0.000012615 0.000006859 0.000050959 6 1 0.000019629 0.000023997 -0.000010946 7 6 -0.001610633 -0.008801517 -0.006202878 8 1 0.001775457 0.013596425 0.007579930 9 1 -0.000026257 -0.000477980 0.000169715 10 6 0.000789534 -0.001427878 0.001727348 11 1 -0.002376573 0.000390231 -0.000493094 12 1 0.000072239 -0.000028625 0.000083712 13 1 0.000034483 0.000038433 -0.000206084 14 1 -0.000034273 -0.000032715 0.000215753 15 6 0.005461253 0.001566229 -0.001521097 16 1 0.000294986 -0.000122420 0.000090801 17 6 0.002026532 -0.001588351 -0.001987471 18 1 -0.000405269 -0.000255357 -0.000020895 19 6 0.000622885 -0.000720957 -0.000094236 20 1 0.000117117 -0.000390003 0.000188193 21 1 0.000409977 -0.003786974 -0.002782924 22 8 0.000641464 0.001687658 -0.000029199 23 8 -0.000530593 0.000801487 -0.000251824 ------------------------------------------------------------------- Cartesian Forces: Max 0.013596425 RMS 0.002667176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005182116 RMS 0.000560962 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 39 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 --- -0.00120 0.00292 0.00381 0.00734 0.01343 Eigenvalues --- 0.01400 0.01412 0.01529 0.01595 0.01648 Eigenvalues --- 0.01899 0.02110 0.02300 0.02355 0.02602 Eigenvalues --- 0.03107 0.03311 0.03414 0.03856 0.04276 Eigenvalues --- 0.04405 0.04625 0.04909 0.05185 0.05292 Eigenvalues --- 0.05799 0.05875 0.06385 0.07144 0.07369 Eigenvalues --- 0.08886 0.09257 0.10705 0.11808 0.11964 Eigenvalues --- 0.12310 0.14897 0.16326 0.17828 0.19874 Eigenvalues --- 0.22924 0.24012 0.26408 0.27368 0.29377 Eigenvalues --- 0.30266 0.31962 0.32148 0.32633 0.32950 Eigenvalues --- 0.34431 0.35295 0.35308 0.35460 0.35487 Eigenvalues --- 0.36256 0.38192 0.38355 0.41144 0.41227 Eigenvalues --- 0.435431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D54 D53 D55 D66 1 0.43695 -0.42219 -0.41356 -0.40487 0.38350 R18 R15 A25 D98 D96 1 0.23887 0.14433 -0.10143 0.05925 0.05892 RFO step: Lambda0=2.694124799D-05 Lambda=-3.69148520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134595 RMS(Int)= 0.50628645 Iteration 2 RMS(Cart)= 0.01228077 RMS(Int)= 0.49610163 Iteration 3 RMS(Cart)= 0.00039034 RMS(Int)= 0.47068812 Iteration 4 RMS(Cart)= 0.00007728 RMS(Int)= 0.43736705 Iteration 5 RMS(Cart)= 0.00004403 RMS(Int)= 0.40475477 Iteration 6 RMS(Cart)= 0.00004883 RMS(Int)= 0.37510224 Iteration 7 RMS(Cart)= 0.00004487 RMS(Int)= 0.34947259 Iteration 8 RMS(Cart)= 0.00002934 RMS(Int)= 0.33643402 Iteration 9 RMS(Cart)= 0.00001254 RMS(Int)= 0.33179403 Iteration 10 RMS(Cart)= 0.00000918 RMS(Int)= 0.32848407 Iteration 11 RMS(Cart)= 0.00000813 RMS(Int)= 0.32560079 Iteration 12 RMS(Cart)= 0.00000766 RMS(Int)= 0.32287135 Iteration 13 RMS(Cart)= 0.00000744 RMS(Int)= 0.32022113 Iteration 14 RMS(Cart)= 0.00000746 RMS(Int)= 0.31760112 Iteration 15 RMS(Cart)= 0.00000802 RMS(Int)= 0.31494871 Iteration 16 RMS(Cart)= 0.00001027 RMS(Int)= 0.31205025 Iteration 17 RMS(Cart)= 0.00000682 RMS(Int)= 0.30924470 Iteration 18 RMS(Cart)= 0.00001799 RMS(Int)= 0.30031556 Iteration 19 RMS(Cart)= 0.00000220 RMS(Int)= 0.29753390 Iteration 20 RMS(Cart)= 0.00009538 RMS(Int)= 0.29384770 Iteration 21 RMS(Cart)= 0.00007115 RMS(Int)= 0.29039678 Iteration 22 RMS(Cart)= 0.00009583 RMS(Int)= 0.26576597 Iteration 23 RMS(Cart)= 0.00026891 RMS(Int)= 0.25841065 Iteration 24 RMS(Cart)= 0.00019228 RMS(Int)= 0.23568742 Iteration 25 RMS(Cart)= 0.00009281 RMS(Int)= 0.23175701 New curvilinear step failed, DQL= 7.39D-01 SP=-9.94D-01. ITry= 1 IFail=1 DXMaxC= 7.78D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00121088 RMS(Int)= 0.50777218 Iteration 2 RMS(Cart)= 0.01103475 RMS(Int)= 0.49928323 Iteration 3 RMS(Cart)= 0.00034423 RMS(Int)= 0.47139311 Iteration 4 RMS(Cart)= 0.00006572 RMS(Int)= 0.43814021 Iteration 5 RMS(Cart)= 0.00003862 RMS(Int)= 0.40533528 Iteration 6 RMS(Cart)= 0.00004085 RMS(Int)= 0.37463246 Iteration 7 RMS(Cart)= 0.00004052 RMS(Int)= 0.34947312 Iteration 8 RMS(Cart)= 0.00002592 RMS(Int)= 0.33705105 Iteration 9 RMS(Cart)= 0.00001153 RMS(Int)= 0.33236869 Iteration 10 RMS(Cart)= 0.00000821 RMS(Int)= 0.32938043 Iteration 11 RMS(Cart)= 0.00000739 RMS(Int)= 0.32641100 Iteration 12 RMS(Cart)= 0.00000688 RMS(Int)= 0.32364583 Iteration 13 RMS(Cart)= 0.00000671 RMS(Int)= 0.32098590 Iteration 14 RMS(Cart)= 0.00000645 RMS(Int)= 0.31835753 Iteration 15 RMS(Cart)= 0.00000685 RMS(Int)= 0.31572625 Iteration 16 RMS(Cart)= 0.00000905 RMS(Int)= 0.31288343 Iteration 17 RMS(Cart)= 0.00002072 RMS(Int)= 0.30551349 Iteration 18 RMS(Cart)= 0.00000248 RMS(Int)= 0.30245678 Iteration 19 RMS(Cart)= 0.00009705 RMS(Int)= 0.29820972 Iteration 20 RMS(Cart)= 0.00004846 RMS(Int)= 0.29522025 Iteration 21 RMS(Cart)= 0.00012207 RMS(Int)= 0.26245666 Iteration 22 RMS(Cart)= 0.00004846 RMS(Int)= 0.25984470 Iteration 23 RMS(Cart)= 0.00012826 RMS(Int)= 0.25170823 New curvilinear step failed, DQL= 6.43D+00 SP=-9.99D-01. ITry= 2 IFail=1 DXMaxC= 6.99D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00107695 RMS(Int)= 0.50919288 Iteration 2 RMS(Cart)= 0.00982378 RMS(Int)= 0.50063359 Iteration 3 RMS(Cart)= 0.00030723 RMS(Int)= 0.47653094 Iteration 4 RMS(Cart)= 0.00006295 RMS(Int)= 0.44319995 Iteration 5 RMS(Cart)= 0.00003515 RMS(Int)= 0.41046030 Iteration 6 RMS(Cart)= 0.00003675 RMS(Int)= 0.37949374 Iteration 7 RMS(Cart)= 0.00003751 RMS(Int)= 0.35352006 Iteration 8 RMS(Cart)= 0.00001099 RMS(Int)= 0.35056542 Iteration 9 RMS(Cart)= 0.00001003 RMS(Int)= 0.34769703 Iteration 10 RMS(Cart)= 0.00000994 RMS(Int)= 0.34491651 Iteration 11 RMS(Cart)= 0.00001535 RMS(Int)= 0.33509977 Iteration 12 RMS(Cart)= 0.00000721 RMS(Int)= 0.33149340 Iteration 13 RMS(Cart)= 0.00000605 RMS(Int)= 0.32852549 Iteration 14 RMS(Cart)= 0.00000601 RMS(Int)= 0.32585841 Iteration 15 RMS(Cart)= 0.00000639 RMS(Int)= 0.32323840 Iteration 16 RMS(Cart)= 0.00000523 RMS(Int)= 0.32061644 Iteration 17 RMS(Cart)= 0.00000520 RMS(Int)= 0.31798887 Iteration 18 RMS(Cart)= 0.00002226 RMS(Int)= 0.30866900 Iteration 19 RMS(Cart)= 0.00000154 RMS(Int)= 0.30583101 Iteration 20 RMS(Cart)= 0.00006586 RMS(Int)= 0.30154589 Iteration 21 RMS(Cart)= 0.00011089 RMS(Int)= 0.29792589 Iteration 22 RMS(Cart)= 0.00005500 RMS(Int)= 0.26691503 Iteration 23 RMS(Cart)= 0.00006510 RMS(Int)= 0.26407104 Iteration 24 RMS(Cart)= 0.00003318 RMS(Int)= 0.26045174 Iteration 25 RMS(Cart)= 0.00004374 RMS(Int)= 0.24694733 New curvilinear step failed, DQL= 4.19D+00 SP=-9.99D-01. ITry= 3 IFail=1 DXMaxC= 6.21D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00094170 RMS(Int)= 0.51045505 Iteration 2 RMS(Cart)= 0.00859697 RMS(Int)= 0.50302869 Iteration 3 RMS(Cart)= 0.00027872 RMS(Int)= 0.48082392 Iteration 4 RMS(Cart)= 0.00005851 RMS(Int)= 0.44748978 Iteration 5 RMS(Cart)= 0.00003042 RMS(Int)= 0.41463538 Iteration 6 RMS(Cart)= 0.00003193 RMS(Int)= 0.38340240 Iteration 7 RMS(Cart)= 0.00003299 RMS(Int)= 0.35660327 Iteration 8 RMS(Cart)= 0.00000991 RMS(Int)= 0.35355474 Iteration 9 RMS(Cart)= 0.00001779 RMS(Int)= 0.35059814 Iteration 10 RMS(Cart)= 0.00001182 RMS(Int)= 0.34763317 Iteration 11 RMS(Cart)= 0.00001006 RMS(Int)= 0.34467368 Iteration 12 RMS(Cart)= 0.00000658 RMS(Int)= 0.34167040 Iteration 13 RMS(Cart)= 0.00000683 RMS(Int)= 0.33864371 Iteration 14 RMS(Cart)= 0.00000585 RMS(Int)= 0.33572384 Iteration 15 RMS(Cart)= 0.00000521 RMS(Int)= 0.33286287 Iteration 16 RMS(Cart)= 0.00000482 RMS(Int)= 0.33003333 Iteration 17 RMS(Cart)= 0.00000407 RMS(Int)= 0.32722347 Iteration 18 RMS(Cart)= 0.00000468 RMS(Int)= 0.32442889 Iteration 19 RMS(Cart)= 0.00000471 RMS(Int)= 0.32164323 Iteration 20 RMS(Cart)= 0.00000477 RMS(Int)= 0.31886180 Iteration 21 RMS(Cart)= 0.00000727 RMS(Int)= 0.31609013 Iteration 22 RMS(Cart)= 0.00000372 RMS(Int)= 0.31330668 Iteration 23 RMS(Cart)= 0.00001357 RMS(Int)= 0.31054776 Iteration 24 RMS(Cart)= 0.00000242 RMS(Int)= 0.30775226 Iteration 25 RMS(Cart)= 0.00001172 RMS(Int)= 0.30498172 Iteration 26 RMS(Cart)= 0.00000878 RMS(Int)= 0.30215279 Iteration 27 RMS(Cart)= 0.00000287 RMS(Int)= 0.29934460 Iteration 28 RMS(Cart)= 0.00001070 RMS(Int)= 0.29649478 Iteration 29 RMS(Cart)= 0.00000286 RMS(Int)= 0.29366974 Iteration 30 RMS(Cart)= 0.00001095 RMS(Int)= 0.29079026 Iteration 31 RMS(Cart)= 0.00000581 RMS(Int)= 0.28796586 Iteration 32 RMS(Cart)= 0.00000920 RMS(Int)= 0.28505334 Iteration 33 RMS(Cart)= 0.00003149 RMS(Int)= 0.28203402 Iteration 34 RMS(Cart)= 0.00000436 RMS(Int)= 0.27913537 Iteration 35 RMS(Cart)= 0.00002968 RMS(Int)= 0.27616373 New curvilinear step failed, DQL= 4.98D-02 SP=-9.65D-01. ITry= 4 IFail=1 DXMaxC= 5.43D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00080772 RMS(Int)= 0.51146461 Iteration 2 RMS(Cart)= 0.00736163 RMS(Int)= 0.50644322 Iteration 3 RMS(Cart)= 0.00022462 RMS(Int)= 0.48248547 Iteration 4 RMS(Cart)= 0.00005048 RMS(Int)= 0.44958595 Iteration 5 RMS(Cart)= 0.00002605 RMS(Int)= 0.41670398 Iteration 6 RMS(Cart)= 0.00002707 RMS(Int)= 0.38544696 Iteration 7 RMS(Cart)= 0.00002820 RMS(Int)= 0.35826065 Iteration 8 RMS(Cart)= 0.00000848 RMS(Int)= 0.35516183 Iteration 9 RMS(Cart)= 0.00000744 RMS(Int)= 0.35218127 Iteration 10 RMS(Cart)= 0.00002166 RMS(Int)= 0.33943371 Iteration 11 RMS(Cart)= 0.00000912 RMS(Int)= 0.33676342 Iteration 12 RMS(Cart)= 0.00001270 RMS(Int)= 0.33408947 Iteration 13 RMS(Cart)= 0.00002101 RMS(Int)= 0.33142057 Iteration 14 RMS(Cart)= 0.00000723 RMS(Int)= 0.32874974 Iteration 15 RMS(Cart)= 0.00001012 RMS(Int)= 0.32608397 Iteration 16 RMS(Cart)= 0.00000553 RMS(Int)= 0.32341760 Iteration 17 RMS(Cart)= 0.00000474 RMS(Int)= 0.32075546 Iteration 18 RMS(Cart)= 0.00000484 RMS(Int)= 0.31809730 Iteration 19 RMS(Cart)= 0.00000592 RMS(Int)= 0.31544255 Iteration 20 RMS(Cart)= 0.00000769 RMS(Int)= 0.31279055 Iteration 21 RMS(Cart)= 0.00000883 RMS(Int)= 0.31014132 Iteration 22 RMS(Cart)= 0.00000819 RMS(Int)= 0.30749601 Iteration 23 RMS(Cart)= 0.00000704 RMS(Int)= 0.30485540 Iteration 24 RMS(Cart)= 0.00001323 RMS(Int)= 0.30221790 Iteration 25 RMS(Cart)= 0.00002130 RMS(Int)= 0.29948929 Iteration 26 RMS(Cart)= 0.00006618 RMS(Int)= 0.29566414 Iteration 27 RMS(Cart)= 0.00000505 RMS(Int)= 0.29302837 Iteration 28 RMS(Cart)= 0.00000484 RMS(Int)= 0.29038991 Iteration 29 RMS(Cart)= 0.00006187 RMS(Int)= 0.28445661 Iteration 30 RMS(Cart)= 0.00003016 RMS(Int)= 0.28009879 New curvilinear step failed, DQL= 2.20D+00 SP=-9.98D-01. ITry= 5 IFail=1 DXMaxC= 4.65D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00067281 RMS(Int)= 0.51134280 Iteration 2 RMS(Cart)= 0.00610133 RMS(Int)= 0.50970115 Iteration 3 RMS(Cart)= 0.00017913 RMS(Int)= 0.47636631 Iteration 4 RMS(Cart)= 0.00003563 RMS(Int)= 0.44309945 Iteration 5 RMS(Cart)= 0.00002157 RMS(Int)= 0.41041665 Iteration 6 RMS(Cart)= 0.00002233 RMS(Int)= 0.37953451 Iteration 7 RMS(Cart)= 0.00000932 RMS(Int)= 0.37556743 Iteration 8 RMS(Cart)= 0.00001631 RMS(Int)= 0.37177051 Iteration 9 RMS(Cart)= 0.00000944 RMS(Int)= 0.36810445 Iteration 10 RMS(Cart)= 0.00001311 RMS(Int)= 0.36446821 Iteration 11 RMS(Cart)= 0.00000723 RMS(Int)= 0.36092757 Iteration 12 RMS(Cart)= 0.00000786 RMS(Int)= 0.35716890 Iteration 13 RMS(Cart)= 0.00000539 RMS(Int)= 0.35317471 Iteration 14 RMS(Cart)= 0.00000424 RMS(Int)= 0.34892229 Iteration 15 RMS(Cart)= 0.00000624 RMS(Int)= 0.34434912 Iteration 16 RMS(Cart)= 0.00000374 RMS(Int)= 0.33948741 Iteration 17 RMS(Cart)= 0.00000353 RMS(Int)= 0.33427993 Iteration 18 RMS(Cart)= 0.00000360 RMS(Int)= 0.32868272 Iteration 19 RMS(Cart)= 0.00000400 RMS(Int)= 0.32264748 Iteration 20 RMS(Cart)= 0.00000467 RMS(Int)= 0.31611566 Iteration 21 RMS(Cart)= 0.00000547 RMS(Int)= 0.30901529 Iteration 22 RMS(Cart)= 0.00000635 RMS(Int)= 0.30125833 Iteration 23 RMS(Cart)= 0.00000716 RMS(Int)= 0.29273278 Iteration 24 RMS(Cart)= 0.00000866 RMS(Int)= 0.28331853 Iteration 25 RMS(Cart)= 0.00001132 RMS(Int)= 0.27287088 Iteration 26 RMS(Cart)= 0.00000260 RMS(Int)= 0.26088152 Iteration 27 RMS(Cart)= 0.00003633 RMS(Int)= 0.24827835 Iteration 28 RMS(Cart)= 0.00039291 RMS(Int)= 0.21498862 Iteration 29 RMS(Cart)= 0.00058826 RMS(Int)= 0.18778286 Iteration 30 RMS(Cart)= 0.00002374 RMS(Int)= 0.16300650 Iteration 31 RMS(Cart)= 0.00002172 RMS(Int)= 0.16013422 Iteration 32 RMS(Cart)= 0.00010133 RMS(Int)= 0.15660964 Iteration 33 RMS(Cart)= 0.00116002 RMS(Int)= 0.12977675 Iteration 34 RMS(Cart)= 0.00090204 RMS(Int)= 0.09856890 Iteration 35 RMS(Cart)= 0.00148077 RMS(Int)= 0.06576324 Iteration 36 RMS(Cart)= 0.00062102 RMS(Int)= 0.03487217 Iteration 37 RMS(Cart)= 0.00407577 RMS(Int)= 0.00508532 Iteration 38 RMS(Cart)= 0.00038338 RMS(Int)= 0.00048320 New curvilinear step failed, DQL= 7.02D+00 SP=-1.86D-01. ITry= 6 IFail=1 DXMaxC= 3.86D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00053790 RMS(Int)= 0.00579042 New curvilinear step failed, DQL= 7.02D+00 SP=-1.80D-02. ITry= 7 IFail=1 DXMaxC= 3.06D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00040364 RMS(Int)= 0.00552229 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00551757 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00551286 Iteration 4 RMS(Cart)= 0.00000308 RMS(Int)= 0.00550816 Iteration 5 RMS(Cart)= 0.00000307 RMS(Int)= 0.00550347 Iteration 6 RMS(Cart)= 0.00000307 RMS(Int)= 0.00549878 Iteration 7 RMS(Cart)= 0.00000306 RMS(Int)= 0.00549410 Iteration 8 RMS(Cart)= 0.00000306 RMS(Int)= 0.00548943 New curvilinear step failed, DQL= 7.02D+00 SP=-1.68D-01. ITry= 8 IFail=1 DXMaxC= 2.41D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00026880 RMS(Int)= 0.00392120 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00390975 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00389836 Iteration 4 RMS(Cart)= 0.00000692 RMS(Int)= 0.00388704 Iteration 5 RMS(Cart)= 0.00000688 RMS(Int)= 0.00387579 Iteration 6 RMS(Cart)= 0.00000162 RMS(Int)= 0.00387315 Iteration 7 RMS(Cart)= 0.00000162 RMS(Int)= 0.00387052 Iteration 8 RMS(Cart)= 0.00000162 RMS(Int)= 0.00386789 Iteration 9 RMS(Cart)= 0.00000162 RMS(Int)= 0.00386526 Iteration 10 RMS(Cart)= 0.00000162 RMS(Int)= 0.00386264 Iteration 11 RMS(Cart)= 0.00000161 RMS(Int)= 0.00386002 Iteration 12 RMS(Cart)= 0.00000161 RMS(Int)= 0.00385740 Iteration 13 RMS(Cart)= 0.00000161 RMS(Int)= 0.00385479 Iteration 14 RMS(Cart)= 0.00000161 RMS(Int)= 0.00385218 Iteration 15 RMS(Cart)= 0.00000160 RMS(Int)= 0.00384957 Iteration 16 RMS(Cart)= 0.00000160 RMS(Int)= 0.00384697 Iteration 17 RMS(Cart)= 0.00000160 RMS(Int)= 0.00384437 Iteration 18 RMS(Cart)= 0.00000160 RMS(Int)= 0.00384178 Iteration 19 RMS(Cart)= 0.00000160 RMS(Int)= 0.00383919 Iteration 20 RMS(Cart)= 0.00000159 RMS(Int)= 0.00383660 Iteration 21 RMS(Cart)= 0.00000159 RMS(Int)= 0.00383401 Iteration 22 RMS(Cart)= 0.00000159 RMS(Int)= 0.00383143 Iteration 23 RMS(Cart)= 0.00000159 RMS(Int)= 0.00382886 Iteration 24 RMS(Cart)= 0.00000159 RMS(Int)= 0.00382628 Iteration 25 RMS(Cart)= 0.00000158 RMS(Int)= 0.00382371 Iteration 26 RMS(Cart)= 0.00000158 RMS(Int)= 0.00382114 Iteration 27 RMS(Cart)= 0.00000158 RMS(Int)= 0.00381858 Iteration 28 RMS(Cart)= 0.00000158 RMS(Int)= 0.00381602 Iteration 29 RMS(Cart)= 0.00000157 RMS(Int)= 0.00381346 Iteration 30 RMS(Cart)= 0.00000157 RMS(Int)= 0.00381091 Iteration 31 RMS(Cart)= 0.00000157 RMS(Int)= 0.00380836 Iteration 32 RMS(Cart)= 0.00000157 RMS(Int)= 0.00380581 Iteration 33 RMS(Cart)= 0.00000157 RMS(Int)= 0.00380327 Iteration 34 RMS(Cart)= 0.00000156 RMS(Int)= 0.00380073 Iteration 35 RMS(Cart)= 0.00000156 RMS(Int)= 0.00379819 Iteration 36 RMS(Cart)= 0.00000156 RMS(Int)= 0.00379566 Iteration 37 RMS(Cart)= 0.00000156 RMS(Int)= 0.00379313 Iteration 38 RMS(Cart)= 0.00000156 RMS(Int)= 0.00379060 Iteration 39 RMS(Cart)= 0.00000155 RMS(Int)= 0.00378808 Iteration 40 RMS(Cart)= 0.00000155 RMS(Int)= 0.00378556 Iteration 41 RMS(Cart)= 0.00000155 RMS(Int)= 0.00378304 Iteration 42 RMS(Cart)= 0.00000155 RMS(Int)= 0.00378053 Iteration 43 RMS(Cart)= 0.00000155 RMS(Int)= 0.00377802 Iteration 44 RMS(Cart)= 0.00000154 RMS(Int)= 0.00377551 Iteration 45 RMS(Cart)= 0.00000154 RMS(Int)= 0.00377301 Iteration 46 RMS(Cart)= 0.00000154 RMS(Int)= 0.00377051 Iteration 47 RMS(Cart)= 0.00000154 RMS(Int)= 0.00376801 Iteration 48 RMS(Cart)= 0.00000153 RMS(Int)= 0.00376552 Iteration 49 RMS(Cart)= 0.00000153 RMS(Int)= 0.00376303 Iteration 50 RMS(Cart)= 0.00000153 RMS(Int)= 0.00376054 Iteration 51 RMS(Cart)= 0.00000153 RMS(Int)= 0.00375806 Iteration 52 RMS(Cart)= 0.00000153 RMS(Int)= 0.00375558 Iteration 53 RMS(Cart)= 0.00000152 RMS(Int)= 0.00375310 Iteration 54 RMS(Cart)= 0.00000152 RMS(Int)= 0.00375063 Iteration 55 RMS(Cart)= 0.00000152 RMS(Int)= 0.00374816 Iteration 56 RMS(Cart)= 0.00000152 RMS(Int)= 0.00374569 Iteration 57 RMS(Cart)= 0.00000152 RMS(Int)= 0.00374322 Iteration 58 RMS(Cart)= 0.00000151 RMS(Int)= 0.00374076 Iteration 59 RMS(Cart)= 0.00000151 RMS(Int)= 0.00373831 Iteration 60 RMS(Cart)= 0.00000151 RMS(Int)= 0.00373585 Iteration 61 RMS(Cart)= 0.00000151 RMS(Int)= 0.00373340 Iteration 62 RMS(Cart)= 0.00000151 RMS(Int)= 0.00373095 Iteration 63 RMS(Cart)= 0.00000150 RMS(Int)= 0.00372851 Iteration 64 RMS(Cart)= 0.00000150 RMS(Int)= 0.00372606 Iteration 65 RMS(Cart)= 0.00000150 RMS(Int)= 0.00372363 Iteration 66 RMS(Cart)= 0.00000150 RMS(Int)= 0.00372119 Iteration 67 RMS(Cart)= 0.00000150 RMS(Int)= 0.00371876 Iteration 68 RMS(Cart)= 0.00000149 RMS(Int)= 0.00371633 Iteration 69 RMS(Cart)= 0.00000149 RMS(Int)= 0.00371390 Iteration 70 RMS(Cart)= 0.00000149 RMS(Int)= 0.00371148 Iteration 71 RMS(Cart)= 0.00000149 RMS(Int)= 0.00370906 Iteration 72 RMS(Cart)= 0.00000149 RMS(Int)= 0.00370664 Iteration 73 RMS(Cart)= 0.00000149 RMS(Int)= 0.00370423 Iteration 74 RMS(Cart)= 0.00000148 RMS(Int)= 0.00370182 Iteration 75 RMS(Cart)= 0.00000148 RMS(Int)= 0.00369941 Iteration 76 RMS(Cart)= 0.00000148 RMS(Int)= 0.00369701 Iteration 77 RMS(Cart)= 0.00000148 RMS(Int)= 0.00369460 Iteration 78 RMS(Cart)= 0.00000148 RMS(Int)= 0.00369221 Iteration 79 RMS(Cart)= 0.00000147 RMS(Int)= 0.00368981 Iteration 80 RMS(Cart)= 0.00000147 RMS(Int)= 0.00368742 Iteration 81 RMS(Cart)= 0.00000147 RMS(Int)= 0.00368503 Iteration 82 RMS(Cart)= 0.00000147 RMS(Int)= 0.00368264 Iteration 83 RMS(Cart)= 0.00000147 RMS(Int)= 0.00368026 Iteration 84 RMS(Cart)= 0.00000146 RMS(Int)= 0.00367788 Iteration 85 RMS(Cart)= 0.00000146 RMS(Int)= 0.00367550 Iteration 86 RMS(Cart)= 0.00000146 RMS(Int)= 0.00367313 Iteration 87 RMS(Cart)= 0.00000146 RMS(Int)= 0.00367076 Iteration 88 RMS(Cart)= 0.00000146 RMS(Int)= 0.00366839 Iteration 89 RMS(Cart)= 0.00000145 RMS(Int)= 0.00366603 Iteration 90 RMS(Cart)= 0.00000145 RMS(Int)= 0.00366367 Iteration 91 RMS(Cart)= 0.00000145 RMS(Int)= 0.00366131 Iteration 92 RMS(Cart)= 0.00000145 RMS(Int)= 0.00365895 Iteration 93 RMS(Cart)= 0.00000145 RMS(Int)= 0.00365660 Iteration 94 RMS(Cart)= 0.00000145 RMS(Int)= 0.00365425 Iteration 95 RMS(Cart)= 0.00000144 RMS(Int)= 0.00365190 Iteration 96 RMS(Cart)= 0.00000144 RMS(Int)= 0.00364956 Iteration 97 RMS(Cart)= 0.00000144 RMS(Int)= 0.00364722 Iteration 98 RMS(Cart)= 0.00000144 RMS(Int)= 0.00364488 Iteration 99 RMS(Cart)= 0.00000144 RMS(Int)= 0.00364254 Iteration100 RMS(Cart)= 0.00000143 RMS(Int)= 0.00364021 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 2.51D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00013454 RMS(Int)= 0.00202340 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00201782 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00201228 Iteration 4 RMS(Cart)= 0.00000329 RMS(Int)= 0.00200676 Iteration 5 RMS(Cart)= 0.00000327 RMS(Int)= 0.00200127 Iteration 6 RMS(Cart)= 0.00000326 RMS(Int)= 0.00199582 Iteration 7 RMS(Cart)= 0.00000324 RMS(Int)= 0.00199039 Iteration 8 RMS(Cart)= 0.00000322 RMS(Int)= 0.00198500 Iteration 9 RMS(Cart)= 0.00000320 RMS(Int)= 0.00197963 Iteration 10 RMS(Cart)= 0.00000318 RMS(Int)= 0.00197430 Iteration 11 RMS(Cart)= 0.00000317 RMS(Int)= 0.00196899 Iteration 12 RMS(Cart)= 0.00000315 RMS(Int)= 0.00196371 Iteration 13 RMS(Cart)= 0.00000313 RMS(Int)= 0.00195846 Iteration 14 RMS(Cart)= 0.00000312 RMS(Int)= 0.00195323 Iteration 15 RMS(Cart)= 0.00000310 RMS(Int)= 0.00194804 Iteration 16 RMS(Cart)= 0.00000308 RMS(Int)= 0.00194287 Iteration 17 RMS(Cart)= 0.00000307 RMS(Int)= 0.00193773 Iteration 18 RMS(Cart)= 0.00000305 RMS(Int)= 0.00193262 Iteration 19 RMS(Cart)= 0.00000303 RMS(Int)= 0.00192753 Iteration 20 RMS(Cart)= 0.00000302 RMS(Int)= 0.00192248 Iteration 21 RMS(Cart)= 0.00000300 RMS(Int)= 0.00191744 Iteration 22 RMS(Cart)= 0.00000299 RMS(Int)= 0.00191244 Iteration 23 RMS(Cart)= 0.00000297 RMS(Int)= 0.00190746 Iteration 24 RMS(Cart)= 0.00000296 RMS(Int)= 0.00190250 Iteration 25 RMS(Cart)= 0.00000294 RMS(Int)= 0.00189758 Iteration 26 RMS(Cart)= 0.00000293 RMS(Int)= 0.00189268 Iteration 27 RMS(Cart)= 0.00000291 RMS(Int)= 0.00188780 Iteration 28 RMS(Cart)= 0.00000290 RMS(Int)= 0.00188295 Iteration 29 RMS(Cart)= 0.00000288 RMS(Int)= 0.00187812 Iteration 30 RMS(Cart)= 0.00000287 RMS(Int)= 0.00187332 Iteration 31 RMS(Cart)= 0.00000285 RMS(Int)= 0.00186854 Iteration 32 RMS(Cart)= 0.00000284 RMS(Int)= 0.00186379 Iteration 33 RMS(Cart)= 0.00000282 RMS(Int)= 0.00185906 Iteration 34 RMS(Cart)= 0.00000281 RMS(Int)= 0.00185436 Iteration 35 RMS(Cart)= 0.00000279 RMS(Int)= 0.00184968 Iteration 36 RMS(Cart)= 0.00000278 RMS(Int)= 0.00184502 Iteration 37 RMS(Cart)= 0.00000276 RMS(Int)= 0.00184039 Iteration 38 RMS(Cart)= 0.00000275 RMS(Int)= 0.00183578 Iteration 39 RMS(Cart)= 0.00000274 RMS(Int)= 0.00183119 Iteration 40 RMS(Cart)= 0.00000272 RMS(Int)= 0.00182663 Iteration 41 RMS(Cart)= 0.00000271 RMS(Int)= 0.00182208 Iteration 42 RMS(Cart)= 0.00000270 RMS(Int)= 0.00181757 Iteration 43 RMS(Cart)= 0.00000268 RMS(Int)= 0.00181307 Iteration 44 RMS(Cart)= 0.00000267 RMS(Int)= 0.00180860 Iteration 45 RMS(Cart)= 0.00000266 RMS(Int)= 0.00180415 Iteration 46 RMS(Cart)= 0.00000264 RMS(Int)= 0.00179972 Iteration 47 RMS(Cart)= 0.00000263 RMS(Int)= 0.00179531 Iteration 48 RMS(Cart)= 0.00000262 RMS(Int)= 0.00179092 Iteration 49 RMS(Cart)= 0.00000260 RMS(Int)= 0.00178656 Iteration 50 RMS(Cart)= 0.00000259 RMS(Int)= 0.00178221 Iteration 51 RMS(Cart)= 0.00000258 RMS(Int)= 0.00177789 Iteration 52 RMS(Cart)= 0.00000257 RMS(Int)= 0.00177359 Iteration 53 RMS(Cart)= 0.00000255 RMS(Int)= 0.00176931 Iteration 54 RMS(Cart)= 0.00000254 RMS(Int)= 0.00176505 Iteration 55 RMS(Cart)= 0.00000253 RMS(Int)= 0.00176081 Iteration 56 RMS(Cart)= 0.00000252 RMS(Int)= 0.00175659 Iteration 57 RMS(Cart)= 0.00000251 RMS(Int)= 0.00175239 Iteration 58 RMS(Cart)= 0.00000249 RMS(Int)= 0.00174821 Iteration 59 RMS(Cart)= 0.00000248 RMS(Int)= 0.00174406 Iteration 60 RMS(Cart)= 0.00000247 RMS(Int)= 0.00173992 Iteration 61 RMS(Cart)= 0.00000246 RMS(Int)= 0.00173580 Iteration 62 RMS(Cart)= 0.00000245 RMS(Int)= 0.00173170 Iteration 63 RMS(Cart)= 0.00000243 RMS(Int)= 0.00172762 Iteration 64 RMS(Cart)= 0.00000242 RMS(Int)= 0.00172356 Iteration 65 RMS(Cart)= 0.00000241 RMS(Int)= 0.00171951 Iteration 66 RMS(Cart)= 0.00000240 RMS(Int)= 0.00171549 Iteration 67 RMS(Cart)= 0.00000239 RMS(Int)= 0.00171149 Iteration 68 RMS(Cart)= 0.00000238 RMS(Int)= 0.00170750 Iteration 69 RMS(Cart)= 0.00000237 RMS(Int)= 0.00170354 Iteration 70 RMS(Cart)= 0.00000236 RMS(Int)= 0.00169959 Iteration 71 RMS(Cart)= 0.00000234 RMS(Int)= 0.00169566 Iteration 72 RMS(Cart)= 0.00000233 RMS(Int)= 0.00169175 Iteration 73 RMS(Cart)= 0.00000232 RMS(Int)= 0.00168785 Iteration 74 RMS(Cart)= 0.00000231 RMS(Int)= 0.00168398 Iteration 75 RMS(Cart)= 0.00000230 RMS(Int)= 0.00168012 Iteration 76 RMS(Cart)= 0.00000229 RMS(Int)= 0.00167628 Iteration 77 RMS(Cart)= 0.00000228 RMS(Int)= 0.00167245 Iteration 78 RMS(Cart)= 0.00000227 RMS(Int)= 0.00166865 Iteration 79 RMS(Cart)= 0.00000226 RMS(Int)= 0.00166486 Iteration 80 RMS(Cart)= 0.00000225 RMS(Int)= 0.00166109 Iteration 81 RMS(Cart)= 0.00000224 RMS(Int)= 0.00165734 Iteration 82 RMS(Cart)= 0.00000223 RMS(Int)= 0.00165360 Iteration 83 RMS(Cart)= 0.00000222 RMS(Int)= 0.00164988 Iteration 84 RMS(Cart)= 0.00000221 RMS(Int)= 0.00164618 Iteration 85 RMS(Cart)= 0.00000220 RMS(Int)= 0.00164249 Iteration 86 RMS(Cart)= 0.00000219 RMS(Int)= 0.00163882 Iteration 87 RMS(Cart)= 0.00000218 RMS(Int)= 0.00163516 Iteration 88 RMS(Cart)= 0.00000217 RMS(Int)= 0.00163153 Iteration 89 RMS(Cart)= 0.00000216 RMS(Int)= 0.00162791 Iteration 90 RMS(Cart)= 0.00000215 RMS(Int)= 0.00162430 Iteration 91 RMS(Cart)= 0.00000214 RMS(Int)= 0.00162071 Iteration 92 RMS(Cart)= 0.00000213 RMS(Int)= 0.00161714 Iteration 93 RMS(Cart)= 0.00000212 RMS(Int)= 0.00161358 Iteration 94 RMS(Cart)= 0.00000211 RMS(Int)= 0.00161004 Iteration 95 RMS(Cart)= 0.00000210 RMS(Int)= 0.00160651 Iteration 96 RMS(Cart)= 0.00000209 RMS(Int)= 0.00160300 Iteration 97 RMS(Cart)= 0.00000209 RMS(Int)= 0.00159950 Iteration 98 RMS(Cart)= 0.00000208 RMS(Int)= 0.00159602 Iteration 99 RMS(Cart)= 0.00000207 RMS(Int)= 0.00159256 Iteration100 RMS(Cart)= 0.00000206 RMS(Int)= 0.00158911 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 2.24D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00269240 RMS(Int)= 0.50664774 XScale= 0.04368084 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00053848 RMS(Int)= 0.01708370 XScale= 2.61755878 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00053848 RMS(Int)= 0.50639012 XScale= 0.04370734 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00051695 RMS(Int)= 0.50635538 XScale= 0.04371031 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00010339 RMS(Int)= 0.50107571 XScale= 0.04415794 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.01525415 XScale= 1.30339529 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00002068 RMS(Int)= 0.22477471 XScale= 0.09490253 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.22231383 XScale= 0.09588517 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.01611149 XScale= 1.05036209 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.01947053 XScale= 0.79886404 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.01946873 XScale= 0.79894463 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.01650295 XScale= 1.00015413 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.01700652 XScale= 0.95000358 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.01700648 XScale= 0.95000679 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.01659392 XScale= 0.99012890 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.01652078 XScale= 0.99814926 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.01650650 XScale= 0.99975317 RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003043 XScale= 0.00953463 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000609 XScale= 0.04772349 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 XScale= 0.23866831 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 XScale= 1.19338654 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62083 0.00003 0.00000 -0.00005 0.00000 2.62083 R2 2.66544 -0.00014 0.00000 -0.00138 -0.00006 2.66538 R3 2.05708 -0.00003 0.00000 0.00000 0.00000 2.05708 R4 2.87219 -0.00050 0.00000 -0.00174 -0.00007 2.87212 R5 2.05784 -0.00005 0.00000 -0.00013 -0.00001 2.05784 R6 4.37600 0.00320 0.00000 0.00000 0.00000 4.37600 R7 2.62017 -0.00025 0.00000 -0.00004 0.00000 2.62016 R8 2.86560 0.00032 0.00000 0.00198 0.00008 2.86569 R9 2.05776 -0.00001 0.00000 -0.00013 -0.00001 2.05776 R10 4.37567 0.00518 0.00000 0.00000 0.00000 4.37567 R11 2.05622 -0.00001 0.00000 -0.00003 0.00000 2.05622 R12 2.04990 0.00144 0.00000 0.00550 0.00023 2.05013 R13 2.07117 -0.00009 0.00000 0.00003 0.00000 2.07117 R14 2.91576 0.00027 0.00000 -0.00031 -0.00001 2.91575 R15 4.10647 0.00004 0.00000 0.03281 0.00138 4.10785 R16 2.07515 -0.00180 0.00000 -0.00714 -0.00030 2.07486 R17 2.07866 -0.00002 0.00000 0.00003 0.00000 2.07866 R18 6.71725 0.00154 0.00000 0.15135 0.00634 6.72359 R19 2.03678 0.00000 0.00000 0.00019 0.00001 2.03679 R20 2.62150 -0.00046 0.00000 0.00017 0.00001 2.62151 R21 2.66258 -0.00080 0.00000 -0.00198 -0.00008 2.66249 R22 2.03567 0.00002 0.00000 -0.00013 -0.00001 2.03567 R23 2.61723 0.00115 0.00000 0.00491 0.00021 2.61744 R24 2.08483 0.00005 0.00000 0.00007 0.00000 2.08483 R25 2.07932 0.00008 0.00000 0.00063 0.00003 2.07934 R26 2.69120 0.00087 0.00000 0.00592 0.00025 2.69144 R27 2.69210 -0.00055 0.00000 -0.00263 -0.00011 2.69199 A1 2.06844 0.00033 0.00000 -0.00056 -0.00002 2.06842 A2 2.09064 -0.00021 0.00000 -0.00021 -0.00001 2.09063 A3 2.08994 -0.00009 0.00000 0.00042 0.00002 2.08996 A4 2.12508 -0.00023 0.00000 0.00092 0.00004 2.12511 A5 2.08086 0.00008 0.00000 0.00090 0.00004 2.08090 A6 1.68558 0.00037 0.00000 -0.00509 -0.00021 1.68537 A7 2.02606 0.00011 0.00000 -0.00164 -0.00007 2.02600 A8 1.59069 -0.00002 0.00000 0.00196 0.00008 1.59077 A9 1.73554 -0.00025 0.00000 0.00283 0.00012 1.73566 A10 2.04655 0.00009 0.00000 -0.00236 -0.00010 2.04645 A11 2.08346 0.00002 0.00000 -0.00121 -0.00005 2.08341 A12 1.74039 0.00009 0.00000 0.00043 0.00002 1.74041 A13 2.03669 -0.00004 0.00000 0.00312 0.00013 2.03682 A14 1.67329 -0.00027 0.00000 0.00302 0.00013 1.67342 A15 1.75047 0.00001 0.00000 -0.00242 -0.00010 1.75037 A16 2.05691 -0.00012 0.00000 -0.00069 -0.00003 2.05688 A17 2.09271 0.00002 0.00000 0.00023 0.00001 2.09272 A18 2.11327 0.00010 0.00000 0.00050 0.00002 2.11329 A19 1.90825 -0.00056 0.00000 -0.01655 -0.00069 1.90755 A20 1.93275 0.00024 0.00000 0.00233 0.00010 1.93285 A21 1.95489 0.00027 0.00000 -0.00113 -0.00005 1.95484 A22 1.89973 0.00017 0.00000 -0.00152 -0.00006 1.89967 A23 1.81479 0.00045 0.00000 0.02491 0.00104 1.81583 A24 1.94892 -0.00058 0.00000 -0.00734 -0.00031 1.94862 A25 3.14123 0.00111 0.00000 0.00848 0.00036 3.14158 A26 1.93401 -0.00024 0.00000 -0.00423 -0.00018 1.93383 A27 1.93428 0.00023 0.00000 0.00466 0.00020 1.93448 A28 1.87719 0.00010 0.00000 0.00032 0.00001 1.87720 A29 1.90641 -0.00002 0.00000 0.01003 0.00042 1.90683 A30 1.94016 0.00005 0.00000 -0.00659 -0.00028 1.93988 A31 1.87087 -0.00013 0.00000 -0.00438 -0.00018 1.87069 A32 1.77498 0.00050 0.00000 -0.03064 -0.00128 1.77370 A33 1.48784 0.00027 0.00000 -0.00310 -0.00013 1.48771 A34 1.88078 -0.00030 0.00000 -0.00295 -0.00012 1.88065 A35 1.93494 -0.00026 0.00000 0.01192 0.00050 1.93543 A36 2.21858 -0.00006 0.00000 0.00048 0.00002 2.21860 A37 2.00366 -0.00006 0.00000 -0.00262 -0.00011 2.00355 A38 1.88095 0.00026 0.00000 -0.00082 -0.00003 1.88092 A39 1.81262 -0.00014 0.00000 -0.00221 -0.00009 1.81253 A40 1.59970 0.00012 0.00000 -0.00168 -0.00007 1.59963 A41 1.75750 -0.00006 0.00000 0.00391 0.00016 1.75767 A42 2.23495 -0.00012 0.00000 -0.00277 -0.00012 2.23483 A43 1.91973 0.00006 0.00000 0.00069 0.00003 1.91975 A44 2.01255 0.00010 0.00000 0.00244 0.00010 2.01266 A45 1.92712 0.00014 0.00000 -0.00023 -0.00001 1.92711 A46 1.91264 0.00029 0.00000 0.00251 0.00010 1.91275 A47 1.92438 -0.00016 0.00000 -0.00081 -0.00003 1.92435 A48 1.89377 -0.00030 0.00000 0.00019 0.00001 1.89378 A49 1.93391 -0.00011 0.00000 -0.00097 -0.00004 1.93387 A50 1.87084 0.00014 0.00000 -0.00063 -0.00003 1.87081 A51 0.64214 -0.00006 0.00000 -0.00857 -0.00036 0.64179 A52 1.48986 0.00028 0.00000 -0.00887 -0.00037 1.48949 A53 1.51865 0.00057 0.00000 -0.00950 -0.00040 1.51826 A54 1.86486 -0.00079 0.00000 -0.00333 -0.00014 1.86472 A55 1.86373 0.00031 0.00000 0.00210 0.00009 1.86382 D1 -0.54526 0.00008 0.00000 0.00062 0.00003 -0.54523 D2 2.94786 0.00020 0.00000 0.00035 0.00001 2.94787 D3 1.12060 0.00025 0.00000 -0.00012 0.00000 1.12059 D4 2.87475 -0.00003 0.00000 0.00197 0.00008 2.87483 D5 0.08468 0.00009 0.00000 0.00170 0.00007 0.08475 D6 -1.74258 0.00014 0.00000 0.00123 0.00005 -1.74253 D7 0.11075 0.00007 0.00000 0.00494 0.00021 0.11096 D8 -2.81815 0.00006 0.00000 0.00465 0.00019 -2.81796 D9 2.97404 0.00016 0.00000 0.00349 0.00015 2.97419 D10 0.04514 0.00015 0.00000 0.00319 0.00013 0.04527 D11 2.22304 0.00017 0.00000 0.00707 0.00030 2.22333 D12 -1.96701 0.00017 0.00000 -0.00394 -0.00017 -1.96717 D13 0.22106 -0.00020 0.00000 -0.01267 -0.00053 0.22053 D14 -1.25971 0.00005 0.00000 0.00779 0.00033 -1.25939 D15 0.83343 0.00006 0.00000 -0.00322 -0.00013 0.83329 D16 3.02149 -0.00032 0.00000 -0.01194 -0.00050 3.02099 D17 0.50466 -0.00023 0.00000 0.01175 0.00049 0.50516 D18 2.59781 -0.00023 0.00000 0.00074 0.00003 2.59784 D19 -1.49731 -0.00060 0.00000 -0.00798 -0.00033 -1.49765 D20 -1.24845 0.00005 0.00000 -0.01733 -0.00073 -1.24918 D21 1.01979 -0.00007 0.00000 -0.02138 -0.00090 1.01889 D22 3.04700 0.00006 0.00000 -0.01876 -0.00079 3.04621 D23 0.88356 -0.00015 0.00000 -0.01660 -0.00070 0.88286 D24 -3.13139 -0.00027 0.00000 -0.02065 -0.00087 -3.13225 D25 -1.10417 -0.00015 0.00000 -0.01803 -0.00076 -1.10493 D26 2.92015 -0.00007 0.00000 -0.01759 -0.00074 2.91941 D27 -1.09479 -0.00019 0.00000 -0.02164 -0.00091 -1.09570 D28 0.93242 -0.00007 0.00000 -0.01902 -0.00080 0.93162 D29 0.61959 -0.00008 0.00000 0.00119 0.00005 0.61964 D30 -2.73732 -0.00008 0.00000 0.00145 0.00006 -2.73726 D31 -3.03782 0.00007 0.00000 0.00117 0.00005 -3.03777 D32 -0.11155 0.00008 0.00000 0.00143 0.00006 -0.11149 D33 -1.15767 0.00015 0.00000 -0.00189 -0.00008 -1.15775 D34 1.76861 0.00015 0.00000 -0.00163 -0.00007 1.76854 D35 -0.88935 0.00014 0.00000 -0.01288 -0.00054 -0.88989 D36 -3.00881 0.00017 0.00000 -0.02587 -0.00108 -3.00989 D37 1.23454 0.00013 0.00000 -0.02335 -0.00098 1.23356 D38 2.75416 -0.00003 0.00000 -0.01163 -0.00049 2.75368 D39 0.63471 0.00000 0.00000 -0.02462 -0.00103 0.63368 D40 -1.40513 -0.00004 0.00000 -0.02210 -0.00093 -1.40606 D41 0.92779 0.00012 0.00000 -0.01126 -0.00047 0.92732 D42 -1.19166 0.00014 0.00000 -0.02425 -0.00102 -1.19268 D43 3.05168 0.00010 0.00000 -0.02172 -0.00091 3.05077 D44 -1.49780 -0.00018 0.00000 -0.01431 -0.00060 -1.49840 D45 0.72802 -0.00019 0.00000 -0.01527 -0.00064 0.72738 D46 2.78251 -0.00020 0.00000 -0.01133 -0.00047 2.78203 D47 2.70853 -0.00022 0.00000 -0.01272 -0.00053 2.70799 D48 -1.34885 -0.00023 0.00000 -0.01368 -0.00057 -1.34942 D49 0.70564 -0.00024 0.00000 -0.00974 -0.00041 0.70524 D50 0.63974 -0.00012 0.00000 -0.01623 -0.00068 0.63906 D51 2.86555 -0.00013 0.00000 -0.01719 -0.00072 2.86483 D52 -1.36314 -0.00014 0.00000 -0.01324 -0.00056 -1.36370 D53 0.11154 -0.00012 0.00000 0.08903 0.13663 0.24816 D54 -2.00178 -0.00018 0.00000 0.09722 0.13697 -1.86480 D55 2.20199 0.00017 0.00000 0.09326 0.13681 2.33879 D56 0.44516 -0.00005 0.00000 0.01707 0.00072 0.44588 D57 2.58093 0.00007 0.00000 0.02687 0.00113 2.58206 D58 -1.64134 -0.00006 0.00000 0.02379 0.00100 -1.64034 D59 -1.61336 0.00021 0.00000 0.02259 0.00095 -1.61241 D60 0.52241 0.00034 0.00000 0.03239 0.00136 0.52377 D61 2.58333 0.00020 0.00000 0.02931 0.00123 2.58456 D62 2.62430 0.00003 0.00000 0.01363 0.00057 2.62487 D63 -1.52311 0.00016 0.00000 0.02343 0.00098 -1.52213 D64 0.53781 0.00002 0.00000 0.02035 0.00085 0.53866 D65 -2.44737 -0.00036 0.00000 -0.10507 -0.13730 -2.58467 D66 -0.85542 0.00023 0.00000 -0.10815 -0.13743 -0.99285 D67 1.66512 0.00003 0.00000 -0.00571 -0.00024 1.66488 D68 -0.47049 0.00019 0.00000 -0.01017 -0.00043 -0.47091 D69 -2.57434 0.00021 0.00000 -0.00536 -0.00022 -2.57456 D70 0.34539 -0.00041 0.00000 0.00579 0.00024 0.34563 D71 -1.15997 -0.00011 0.00000 0.00821 0.00034 -1.15963 D72 0.28647 -0.00004 0.00000 0.01746 0.00073 0.28720 D73 -1.51731 -0.00003 0.00000 0.02283 0.00096 -1.51635 D74 2.15482 -0.00015 0.00000 0.02111 0.00088 2.15571 D75 1.99093 0.00005 0.00000 0.01119 0.00047 1.99140 D76 0.18716 0.00007 0.00000 0.01656 0.00069 0.18785 D77 -2.42390 -0.00006 0.00000 0.01484 0.00062 -2.42328 D78 -1.80258 0.00029 0.00000 0.00540 0.00023 -1.80236 D79 2.67683 0.00030 0.00000 0.01077 0.00045 2.67728 D80 0.06577 0.00018 0.00000 0.00905 0.00038 0.06615 D81 -2.22681 0.00015 0.00000 -0.01375 -0.00058 -2.22739 D82 2.40706 -0.00002 0.00000 -0.01488 -0.00062 2.40644 D83 -0.17243 -0.00020 0.00000 -0.01110 -0.00047 -0.17289 D84 1.97306 -0.00034 0.00000 -0.00433 -0.00018 1.97288 D85 0.06801 -0.00017 0.00000 -0.00386 -0.00016 0.06785 D86 -2.61715 -0.00020 0.00000 -0.00367 -0.00015 -2.61730 D87 3.06733 0.00026 0.00000 0.01238 0.00052 3.06785 D88 -2.57286 0.00016 0.00000 0.00421 0.00018 -2.57269 D89 0.97088 0.00000 0.00000 0.00933 0.00039 0.97127 D90 1.61387 -0.00009 0.00000 0.00116 0.00005 1.61392 D91 -1.07858 0.00007 0.00000 0.01054 0.00044 -1.07813 D92 -0.43558 -0.00002 0.00000 0.00237 0.00010 -0.43548 D93 1.91476 0.00014 0.00000 -0.00279 -0.00012 1.91464 D94 -2.26299 0.00030 0.00000 -0.00145 -0.00006 -2.26305 D95 -0.17365 0.00009 0.00000 -0.00286 -0.00012 -0.17377 D96 -1.86775 -0.00023 0.00000 0.00664 0.00028 -1.86747 D97 2.27656 -0.00022 0.00000 0.00815 0.00034 2.27690 D98 0.21312 0.00012 0.00000 0.00883 0.00037 0.21349 Item Value Threshold Converged? Maximum Force 0.001932 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.003198 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-2.871079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186421 1.168396 0.023259 2 6 0 0.744303 1.750039 0.871132 3 6 0 0.604723 -0.967891 0.764521 4 6 0 -0.212435 -0.237669 -0.084889 5 1 0 -0.690756 1.777070 -0.725152 6 1 0 -0.699379 -0.707276 -0.937136 7 6 0 1.220476 1.053137 2.135077 8 1 0 2.304879 1.021187 2.139986 9 1 0 0.878121 1.590257 3.027008 10 6 0 0.802106 -0.431617 2.169188 11 1 0 1.565919 -1.010784 2.704619 12 1 0 -0.145749 -0.564464 2.711292 13 1 0 0.678298 -2.046919 0.637906 14 1 0 0.900926 2.826899 0.830190 15 6 0 2.678758 -0.315634 -0.032030 16 1 0 2.554745 -1.112333 -0.747288 17 6 0 2.626640 1.048158 -0.280625 18 1 0 2.301822 1.547446 -1.178194 19 6 0 4.385219 0.689760 1.086471 20 1 0 5.382170 0.619150 0.619293 21 1 0 4.477695 0.957184 2.149807 22 8 0 3.621236 1.697731 0.431631 23 8 0 3.680573 -0.538772 0.933197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386883 0.000000 3 C 2.395642 2.723599 0.000000 4 C 1.410458 2.404227 1.386531 0.000000 5 H 1.088557 2.146684 3.381154 2.167464 0.000000 6 H 2.168785 3.375270 2.159685 1.088104 2.493388 7 C 2.540161 1.519858 2.518358 2.940690 3.515366 8 H 3.272427 2.139302 2.956157 3.587709 4.213574 9 H 3.214612 2.165927 3.426035 3.770216 4.071239 10 C 2.853461 2.539274 1.516457 2.479470 3.934989 11 H 3.874172 3.414508 2.165576 3.397293 4.962665 12 H 3.198434 3.087929 2.125060 2.816002 4.193920 13 H 3.385820 3.804686 1.088919 2.142247 4.284288 14 H 2.141050 1.088961 3.806899 3.386521 2.460627 15 C 3.227174 2.970660 2.315503 2.892727 4.026593 16 H 3.648213 3.753686 2.471642 2.976760 4.345390 17 C 2.831980 2.315680 3.040548 3.122821 3.425498 18 H 2.788999 2.581985 3.602944 3.271611 3.035374 19 C 4.717987 3.798266 4.140484 4.834318 5.498158 20 H 5.627267 4.780392 5.036248 5.703475 6.326828 21 H 5.130379 4.025151 4.541458 5.330934 5.970803 22 O 3.865904 2.910780 4.039270 4.325459 4.465167 23 O 4.323893 3.723465 3.110217 4.035180 5.217448 6 7 8 9 10 6 H 0.000000 7 C 4.027826 0.000000 8 H 4.634849 1.084884 0.000000 9 H 4.845782 1.096015 1.773778 0.000000 10 C 3.461170 1.542948 2.090411 2.197636 0.000000 11 H 4.299543 2.168750 2.234676 2.709689 1.097966 12 H 3.692956 2.194363 2.974266 2.406410 1.099980 13 H 2.484631 3.485085 3.783554 4.356235 2.229205 14 H 4.263193 2.225102 2.635763 2.521075 3.524289 15 C 3.519149 2.948978 2.577699 4.028949 2.894933 16 H 3.284728 3.844159 3.598707 4.935623 3.470008 17 C 3.817716 2.795163 2.442052 3.780427 3.394148 18 H 3.761527 3.520143 3.359654 4.439874 4.167829 19 C 5.647993 3.353686 2.355324 4.108079 3.907487 20 H 6.416161 4.450353 3.455990 5.198712 4.948058 21 H 6.253138 3.258665 2.173781 3.758616 3.929261 22 O 5.130818 3.013449 2.260306 3.777858 3.937095 23 O 4.765556 3.167138 2.404651 4.095186 3.134443 11 12 13 14 15 11 H 0.000000 12 H 1.768913 0.000000 13 H 2.476439 2.678741 0.000000 14 H 4.322443 4.016892 4.882688 0.000000 15 C 3.034945 3.945323 2.729103 3.712092 0.000000 16 H 3.592180 4.422059 2.512621 4.554241 1.077823 17 C 3.778366 4.386144 3.770840 2.715864 1.387244 18 H 4.707688 5.057556 4.342062 2.762809 2.219648 19 C 3.668610 4.974213 4.629458 4.095527 2.274614 20 H 4.644248 6.027877 5.406911 5.000019 2.933680 21 H 3.557970 4.899685 5.074041 4.246234 3.101073 22 O 4.089847 4.950208 4.767162 2.972197 2.270877 23 O 2.798660 4.219364 3.372738 4.366325 1.408931 16 17 18 19 20 16 H 0.000000 17 C 2.211485 0.000000 18 H 2.706303 1.077230 0.000000 19 C 3.156081 2.256103 3.194507 0.000000 20 H 3.586072 2.930333 3.685274 1.103247 0.000000 21 H 4.046455 3.056416 4.019754 1.100341 1.809645 22 O 3.228578 1.385090 2.086858 1.424251 2.073510 23 O 2.102497 2.258868 3.272801 1.424538 2.082006 21 22 23 21 H 0.000000 22 O 2.057683 0.000000 23 O 2.086487 2.292822 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 1.983109 -1.128790 -0.328499 2 6 0 0.987811 -1.274321 0.626303 3 6 0 1.414097 1.195656 -0.439288 4 6 0 2.158237 0.134250 -0.931367 5 1 0 2.427979 -2.011357 -0.784706 6 1 0 2.700486 0.216275 -1.871159 7 6 0 0.575069 -0.126513 1.533028 8 1 0 -0.499922 0.007575 1.474833 9 1 0 0.849947 -0.335374 2.573253 10 6 0 1.147212 1.223724 1.053236 11 1 0 0.443351 2.026620 1.309103 12 1 0 2.098301 1.452873 1.556103 13 1 0 1.455916 2.158039 -0.947042 14 1 0 0.718998 -2.273368 0.966128 15 6 0 -0.709026 0.499406 -1.046855 16 1 0 -0.494574 0.968705 -1.993149 17 6 0 -0.798424 -0.860556 -0.788099 18 1 0 -0.519039 -1.678468 -1.431052 19 6 0 -2.523074 0.131838 0.275263 20 1 0 -3.502294 0.123144 -0.232877 21 1 0 -2.653884 0.276227 1.358217 22 8 0 -1.863033 -1.112007 0.061522 23 8 0 -1.691385 1.149625 -0.274020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9622261 1.0081392 0.9374363 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 651.9830673029 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= 1.000000 0.000316 -0.000046 0.000099 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.479923214 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243617 -0.000330010 0.000102953 2 6 -0.002114036 0.000913166 0.001693949 3 6 -0.005440850 -0.001243908 0.001518505 4 6 -0.000004861 0.000181479 0.000187047 5 1 -0.000011962 0.000006432 0.000048443 6 1 0.000019018 0.000022622 -0.000010458 7 6 -0.001538103 -0.008750254 -0.006189003 8 1 0.001692400 0.013482743 0.007634433 9 1 -0.000022408 -0.000455747 0.000161240 10 6 0.000756762 -0.001357719 0.001651799 11 1 -0.002271833 0.000367707 -0.000466663 12 1 0.000067230 -0.000025430 0.000076488 13 1 0.000034743 0.000037031 -0.000197909 14 1 -0.000031116 -0.000031264 0.000206544 15 6 0.005455962 0.001573243 -0.001543919 16 1 0.000283642 -0.000117294 0.000087120 17 6 0.002070471 -0.001562755 -0.001973585 18 1 -0.000388347 -0.000244340 -0.000018716 19 6 0.000589530 -0.000683154 -0.000091833 20 1 0.000111064 -0.000371034 0.000178329 21 1 0.000403386 -0.003781352 -0.002794573 22 8 0.000607792 0.001601445 -0.000027740 23 8 -0.000512101 0.000768394 -0.000232456 ------------------------------------------------------------------- Cartesian Forces: Max 0.013482743 RMS 0.002653187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005156507 RMS 0.000599186 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 39 40 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 --- -0.00234 0.00265 0.00378 0.00682 0.01346 Eigenvalues --- 0.01399 0.01409 0.01527 0.01593 0.01663 Eigenvalues --- 0.01909 0.02111 0.02300 0.02396 0.02626 Eigenvalues --- 0.03082 0.03307 0.03419 0.03843 0.04278 Eigenvalues --- 0.04403 0.04626 0.04904 0.05188 0.05292 Eigenvalues --- 0.05801 0.05874 0.06399 0.07143 0.07377 Eigenvalues --- 0.08884 0.09258 0.10681 0.11808 0.11955 Eigenvalues --- 0.12304 0.14884 0.16323 0.17824 0.19889 Eigenvalues --- 0.22861 0.24006 0.26402 0.27373 0.29377 Eigenvalues --- 0.30256 0.31970 0.32147 0.32634 0.32951 Eigenvalues --- 0.34431 0.35293 0.35307 0.35459 0.35485 Eigenvalues --- 0.36228 0.38192 0.38354 0.41143 0.41226 Eigenvalues --- 0.435411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D54 D53 D55 R18 1 0.41342 -0.39406 -0.37845 -0.36690 0.34714 D66 A25 R15 D70 A51 1 0.33609 -0.20533 0.10600 0.08798 -0.08635 RFO step: Lambda0=8.061343158D-05 Lambda=-4.11748933D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00416439 RMS(Int)= 0.01131973 Iteration 2 RMS(Cart)= 0.00002494 RMS(Int)= 0.01129039 Iteration 3 RMS(Cart)= 0.00002479 RMS(Int)= 0.01126120 Iteration 4 RMS(Cart)= 0.00002464 RMS(Int)= 0.01123218 Iteration 5 RMS(Cart)= 0.00000847 RMS(Int)= 0.01122222 Iteration 6 RMS(Cart)= 0.00000845 RMS(Int)= 0.01121230 Iteration 7 RMS(Cart)= 0.00000842 RMS(Int)= 0.01120240 Iteration 8 RMS(Cart)= 0.00000840 RMS(Int)= 0.01119252 Iteration 9 RMS(Cart)= 0.00000838 RMS(Int)= 0.01118266 Iteration 10 RMS(Cart)= 0.00000836 RMS(Int)= 0.01117282 Iteration 11 RMS(Cart)= 0.00000835 RMS(Int)= 0.01116300 Iteration 12 RMS(Cart)= 0.00000833 RMS(Int)= 0.01115320 Iteration 13 RMS(Cart)= 0.00000831 RMS(Int)= 0.01114342 Iteration 14 RMS(Cart)= 0.00000828 RMS(Int)= 0.01113366 Iteration 15 RMS(Cart)= 0.00000826 RMS(Int)= 0.01112392 Iteration 16 RMS(Cart)= 0.00000824 RMS(Int)= 0.01111417 Iteration 17 RMS(Cart)= 0.00000821 RMS(Int)= 0.01110441 Iteration 18 RMS(Cart)= 0.00000818 RMS(Int)= 0.01109441 Iteration 19 RMS(Cart)= 0.00000811 RMS(Int)= 0.52256469 New curvilinear step failed, DQL= 7.02D+00 SP=-2.07D-01. ITry= 1 IFail=1 DXMaxC= 2.40D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00413291 RMS(Int)= 0.00969840 New curvilinear step failed, DQL= 7.01D+00 SP=-2.58D-04. ITry= 2 IFail=1 DXMaxC= 2.27D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00402520 RMS(Int)= 0.00821331 SLEqS3 Cycle: 35 Max:0.372769E-02 RMS:0.803924E-03 Conv:0.857238E-04 Iteration 2 RMS(Cart)= 0.00216086 RMS(Int)= 0.00599606 New curvilinear step failed, DQL= 7.02D+00 SP=-2.12D-01. ITry= 3 IFail=1 DXMaxC= 3.40D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00383742 RMS(Int)= 0.00685470 New curvilinear step failed, DQL= 7.02D+00 SP=-8.92D-02. ITry= 4 IFail=1 DXMaxC= 2.11D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00356713 RMS(Int)= 0.00560848 New curvilinear step failed, DQL= 7.02D+00 SP=-1.34D-01. ITry= 5 IFail=1 DXMaxC= 1.96D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00321308 RMS(Int)= 0.00445881 New curvilinear step failed, DQL= 7.02D+00 SP=-1.79D-01. ITry= 6 IFail=1 DXMaxC= 1.77D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00277487 RMS(Int)= 0.00339082 New curvilinear step failed, DQL= 7.02D+00 SP=-1.14D-01. ITry= 7 IFail=1 DXMaxC= 1.53D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00225240 RMS(Int)= 0.00239322 New curvilinear step failed, DQL= 7.02D+00 SP=-1.28D-01. ITry= 8 IFail=1 DXMaxC= 1.24D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00164433 RMS(Int)= 0.00146180 New curvilinear step failed, DQL= 7.02D+00 SP=-1.42D-01. ITry= 9 IFail=1 DXMaxC= 9.05D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00094025 RMS(Int)= 0.00060995 SLEqS3 Cycle: 20 Max:0.451379E-03 RMS: 48.0553 Conv:0.236897E-03 Iteration 2 RMS(Cart)= 0.00045167 RMS(Int)= 0.00026927 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026913 SLEqS3 Cycle: 691 Max:0.564349E-08 RMS:0.900969E-09 Conv:0.231373E-11 SLEqS3 Cycle: 691 Max:0.247919E-06 RMS:0.448686E-07 Conv:0.231373E-11 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 ITry=10 IFail=0 DXMaxC= 7.61D-03 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 2.62083 0.00002 0.00000 -0.00006 0.00001 2.62084 R2 2.66538 -0.00015 0.00000 -0.00137 -0.00012 2.66526 R3 2.05708 -0.00002 0.00000 0.00000 -0.00001 2.05707 R4 2.87212 -0.00054 0.00000 -0.00178 -0.00018 2.87193 R5 2.05784 -0.00004 0.00000 -0.00013 -0.00002 2.05782 R6 4.37600 0.00334 0.00000 0.00000 0.00000 4.37600 R7 2.62016 -0.00025 0.00000 -0.00005 -0.00002 2.62015 R8 2.86569 0.00032 0.00000 0.00192 0.00020 2.86588 R9 2.05776 -0.00001 0.00000 -0.00012 -0.00001 2.05775 R10 4.37567 0.00516 0.00000 0.00000 0.00000 4.37566 R11 2.05622 -0.00001 0.00000 -0.00003 0.00000 2.05621 R12 2.05013 0.00145 0.00000 0.00550 0.00050 2.05064 R13 2.07117 -0.00009 0.00000 0.00005 0.00000 2.07117 R14 2.91575 0.00035 0.00000 -0.00006 0.00001 2.91576 R15 4.10785 0.00012 0.00000 0.03886 0.00400 4.11185 R16 2.07486 -0.00185 0.00000 -0.00690 -0.00065 2.07421 R17 2.07866 -0.00002 0.00000 0.00002 0.00000 2.07866 R18 6.72359 0.00132 0.00000 0.15616 0.01569 6.73928 R19 2.03679 0.00000 0.00000 0.00020 0.00002 2.03681 R20 2.62151 -0.00046 0.00000 0.00017 0.00002 2.62153 R21 2.66249 -0.00083 0.00000 -0.00173 -0.00018 2.66231 R22 2.03567 0.00002 0.00000 -0.00012 -0.00001 2.03566 R23 2.61744 0.00123 0.00000 0.00467 0.00044 2.61788 R24 2.08483 0.00005 0.00000 0.00011 0.00002 2.08485 R25 2.07934 0.00011 0.00000 0.00044 0.00002 2.07937 R26 2.69144 0.00096 0.00000 0.00571 0.00055 2.69200 R27 2.69199 -0.00057 0.00000 -0.00265 -0.00028 2.69170 A1 2.06842 0.00032 0.00000 -0.00056 -0.00005 2.06837 A2 2.09063 -0.00021 0.00000 -0.00023 -0.00002 2.09061 A3 2.08996 -0.00007 0.00000 0.00040 0.00003 2.08999 A4 2.12511 -0.00017 0.00000 0.00076 0.00006 2.12517 A5 2.08090 0.00007 0.00000 0.00088 0.00010 2.08100 A6 1.68537 0.00042 0.00000 -0.00534 -0.00057 1.68480 A7 2.02600 0.00006 0.00000 -0.00156 -0.00015 2.02584 A8 1.59077 -0.00012 0.00000 0.00272 0.00031 1.59108 A9 1.73566 -0.00021 0.00000 0.00262 0.00026 1.73592 A10 2.04645 0.00015 0.00000 -0.00225 -0.00025 2.04620 A11 2.08341 0.00000 0.00000 -0.00123 -0.00011 2.08330 A12 1.74041 0.00012 0.00000 0.00057 0.00004 1.74045 A13 2.03682 -0.00005 0.00000 0.00297 0.00031 2.03712 A14 1.67342 -0.00034 0.00000 0.00285 0.00032 1.67374 A15 1.75037 0.00001 0.00000 -0.00227 -0.00024 1.75013 A16 2.05688 -0.00012 0.00000 -0.00069 -0.00006 2.05682 A17 2.09272 0.00002 0.00000 0.00023 0.00003 2.09275 A18 2.11329 0.00010 0.00000 0.00051 0.00004 2.11333 A19 1.90755 -0.00107 0.00000 -0.01442 -0.00130 1.90626 A20 1.93285 0.00030 0.00000 0.00178 0.00018 1.93303 A21 1.95484 0.00026 0.00000 -0.00103 -0.00011 1.95473 A22 1.89967 0.00023 0.00000 -0.00166 -0.00018 1.89949 A23 1.81583 0.00092 0.00000 0.02325 0.00217 1.81800 A24 1.94862 -0.00063 0.00000 -0.00722 -0.00070 1.94791 A25 3.14158 0.00219 0.00000 0.00290 -0.00002 3.14157 A26 1.93383 -0.00026 0.00000 -0.00417 -0.00040 1.93343 A27 1.93448 0.00023 0.00000 0.00435 0.00041 1.93489 A28 1.87720 0.00016 0.00000 0.00051 0.00004 1.87724 A29 1.90683 0.00006 0.00000 0.00940 0.00094 1.90778 A30 1.93988 0.00003 0.00000 -0.00607 -0.00061 1.93927 A31 1.87069 -0.00019 0.00000 -0.00420 -0.00040 1.87029 A32 1.77370 0.00056 0.00000 -0.02969 -0.00299 1.77070 A33 1.48771 0.00025 0.00000 -0.00317 -0.00031 1.48740 A34 1.88065 -0.00026 0.00000 -0.00304 -0.00032 1.88034 A35 1.93543 -0.00029 0.00000 0.01226 0.00124 1.93667 A36 2.21860 -0.00006 0.00000 0.00047 0.00005 2.21865 A37 2.00355 -0.00007 0.00000 -0.00247 -0.00026 2.00330 A38 1.88092 0.00028 0.00000 -0.00102 -0.00010 1.88082 A39 1.81253 -0.00019 0.00000 -0.00235 -0.00021 1.81231 A40 1.59963 0.00013 0.00000 -0.00149 -0.00016 1.59948 A41 1.75767 0.00004 0.00000 0.00326 0.00031 1.75798 A42 2.23483 -0.00014 0.00000 -0.00268 -0.00026 2.23457 A43 1.91975 0.00003 0.00000 0.00084 0.00008 1.91984 A44 2.01266 0.00013 0.00000 0.00248 0.00025 2.01290 A45 1.92711 0.00013 0.00000 -0.00012 -0.00001 1.92711 A46 1.91275 0.00034 0.00000 0.00244 0.00023 1.91298 A47 1.92435 -0.00020 0.00000 -0.00086 -0.00008 1.92427 A48 1.89378 -0.00026 0.00000 -0.00012 -0.00001 1.89377 A49 1.93387 -0.00011 0.00000 -0.00069 -0.00009 1.93378 A50 1.87081 0.00010 0.00000 -0.00061 -0.00005 1.87077 A51 0.64179 0.00031 0.00000 -0.01053 -0.00114 0.64065 A52 1.48949 0.00006 0.00000 -0.00889 -0.00081 1.48868 A53 1.51826 0.00053 0.00000 -0.01159 -0.00114 1.51712 A54 1.86472 -0.00079 0.00000 -0.00353 -0.00036 1.86437 A55 1.86382 0.00035 0.00000 0.00180 0.00017 1.86399 D1 -0.54523 0.00015 0.00000 0.00001 -0.00002 -0.54525 D2 2.94787 0.00027 0.00000 0.00007 -0.00002 2.94786 D3 1.12059 0.00024 0.00000 0.00000 0.00000 1.12059 D4 2.87483 0.00000 0.00000 0.00147 0.00014 2.87497 D5 0.08475 0.00012 0.00000 0.00154 0.00014 0.08490 D6 -1.74253 0.00010 0.00000 0.00147 0.00016 -1.74237 D7 0.11096 0.00006 0.00000 0.00491 0.00049 0.11145 D8 -2.81796 0.00004 0.00000 0.00463 0.00047 -2.81749 D9 2.97419 0.00018 0.00000 0.00334 0.00033 2.97452 D10 0.04527 0.00016 0.00000 0.00306 0.00030 0.04558 D11 2.22333 0.00038 0.00000 0.00756 0.00068 2.22401 D12 -1.96717 0.00016 0.00000 -0.00258 -0.00026 -1.96743 D13 0.22053 -0.00025 0.00000 -0.01149 -0.00113 0.21940 D14 -1.25939 0.00026 0.00000 0.00795 0.00072 -1.25867 D15 0.83329 0.00005 0.00000 -0.00220 -0.00022 0.83308 D16 3.02099 -0.00036 0.00000 -0.01110 -0.00109 3.01991 D17 0.50516 -0.00003 0.00000 0.01207 0.00115 0.50630 D18 2.59784 -0.00025 0.00000 0.00192 0.00021 2.59805 D19 -1.49765 -0.00065 0.00000 -0.00698 -0.00066 -1.49831 D20 -1.24918 0.00010 0.00000 -0.01819 -0.00183 -1.25101 D21 1.01889 -0.00006 0.00000 -0.02212 -0.00221 1.01668 D22 3.04621 0.00011 0.00000 -0.01950 -0.00196 3.04426 D23 0.88286 -0.00005 0.00000 -0.01754 -0.00178 0.88108 D24 -3.13225 -0.00020 0.00000 -0.02146 -0.00216 -3.13442 D25 -1.10493 -0.00003 0.00000 -0.01885 -0.00191 -1.10684 D26 2.91941 -0.00003 0.00000 -0.01832 -0.00184 2.91757 D27 -1.09570 -0.00019 0.00000 -0.02224 -0.00223 -1.09793 D28 0.93162 -0.00002 0.00000 -0.01962 -0.00197 0.92965 D29 0.61964 -0.00012 0.00000 0.00129 0.00014 0.61978 D30 -2.73726 -0.00011 0.00000 0.00153 0.00016 -2.73709 D31 -3.03777 0.00007 0.00000 0.00111 0.00012 -3.03766 D32 -0.11149 0.00008 0.00000 0.00135 0.00014 -0.11135 D33 -1.15775 0.00016 0.00000 -0.00169 -0.00018 -1.15793 D34 1.76854 0.00017 0.00000 -0.00145 -0.00016 1.76838 D35 -0.88989 0.00020 0.00000 -0.01232 -0.00124 -0.89113 D36 -3.00989 0.00015 0.00000 -0.02435 -0.00245 -3.01233 D37 1.23356 0.00017 0.00000 -0.02199 -0.00221 1.23135 D38 2.75368 0.00000 0.00000 -0.01095 -0.00110 2.75258 D39 0.63368 -0.00004 0.00000 -0.02298 -0.00230 0.63138 D40 -1.40606 -0.00003 0.00000 -0.02061 -0.00207 -1.40813 D41 0.92732 0.00019 0.00000 -0.01062 -0.00108 0.92624 D42 -1.19268 0.00014 0.00000 -0.02264 -0.00228 -1.19496 D43 3.05077 0.00016 0.00000 -0.02028 -0.00204 3.04872 D44 -1.49840 -0.00015 0.00000 -0.01516 -0.00152 -1.49992 D45 0.72738 -0.00017 0.00000 -0.01617 -0.00162 0.72576 D46 2.78203 -0.00015 0.00000 -0.01233 -0.00124 2.78080 D47 2.70799 -0.00025 0.00000 -0.01367 -0.00135 2.70664 D48 -1.34942 -0.00026 0.00000 -0.01468 -0.00145 -1.35087 D49 0.70524 -0.00024 0.00000 -0.01083 -0.00107 0.70417 D50 0.63906 -0.00011 0.00000 -0.01700 -0.00171 0.63736 D51 2.86483 -0.00013 0.00000 -0.01802 -0.00180 2.86303 D52 -1.36370 -0.00011 0.00000 -0.01417 -0.00142 -1.36511 D53 0.24816 -0.00022 0.00000 -0.06008 -0.00755 0.24061 D54 -1.86480 -0.00007 0.00000 -0.05245 -0.00687 -1.87168 D55 2.33879 0.00007 0.00000 -0.05562 -0.00713 2.33167 D56 0.44588 -0.00007 0.00000 0.01597 0.00160 0.44747 D57 2.58206 0.00008 0.00000 0.02500 0.00248 2.58454 D58 -1.64034 -0.00011 0.00000 0.02206 0.00221 -1.63813 D59 -1.61241 0.00053 0.00000 0.01989 0.00191 -1.61051 D60 0.52377 0.00068 0.00000 0.02893 0.00279 0.52656 D61 2.58456 0.00049 0.00000 0.02598 0.00252 2.58708 D62 2.62487 0.00004 0.00000 0.01198 0.00121 2.62608 D63 -1.52213 0.00019 0.00000 0.02102 0.00210 -1.52003 D64 0.53866 0.00000 0.00000 0.01807 0.00183 0.54049 D65 -2.58467 -0.00050 0.00000 0.04632 0.00628 -2.57838 D66 -0.99285 0.00028 0.00000 0.03999 0.00559 -0.98726 D67 1.66488 0.00011 0.00000 -0.00625 -0.00066 1.66423 D68 -0.47091 0.00026 0.00000 -0.01018 -0.00106 -0.47197 D69 -2.57456 0.00031 0.00000 -0.00573 -0.00062 -2.57519 D70 0.34563 -0.00074 0.00000 0.00803 0.00092 0.34655 D71 -1.15963 -0.00013 0.00000 0.00776 0.00080 -1.15883 D72 0.28720 -0.00009 0.00000 0.01838 0.00185 0.28905 D73 -1.51635 -0.00003 0.00000 0.02359 0.00236 -1.51399 D74 2.15571 -0.00012 0.00000 0.02129 0.00213 2.15784 D75 1.99140 0.00001 0.00000 0.01193 0.00121 1.99261 D76 0.18785 0.00007 0.00000 0.01714 0.00172 0.18957 D77 -2.42328 -0.00003 0.00000 0.01484 0.00149 -2.42179 D78 -1.80236 0.00025 0.00000 0.00607 0.00061 -1.80174 D79 2.67728 0.00031 0.00000 0.01128 0.00113 2.67840 D80 0.06615 0.00021 0.00000 0.00898 0.00089 0.06704 D81 -2.22739 0.00007 0.00000 -0.01503 -0.00149 -2.22888 D82 2.40644 -0.00005 0.00000 -0.01631 -0.00163 2.40481 D83 -0.17289 -0.00024 0.00000 -0.01242 -0.00124 -0.17413 D84 1.97288 -0.00039 0.00000 -0.00329 -0.00031 1.97257 D85 0.06785 -0.00020 0.00000 -0.00241 -0.00024 0.06761 D86 -2.61730 -0.00019 0.00000 -0.00273 -0.00027 -2.61757 D87 3.06785 0.00000 0.00000 0.01399 0.00145 3.06930 D88 -2.57269 0.00028 0.00000 0.00399 0.00037 -2.57232 D89 0.97127 -0.00033 0.00000 0.01115 0.00118 0.97245 D90 1.61392 -0.00005 0.00000 0.00115 0.00010 1.61402 D91 -1.07813 -0.00024 0.00000 0.01235 0.00129 -1.07684 D92 -0.43548 0.00004 0.00000 0.00235 0.00021 -0.43527 D93 1.91464 0.00011 0.00000 -0.00515 -0.00051 1.91413 D94 -2.26305 0.00031 0.00000 -0.00390 -0.00039 -2.26343 D95 -0.17377 0.00010 0.00000 -0.00512 -0.00052 -0.17428 D96 -1.86747 -0.00023 0.00000 0.00896 0.00090 -1.86656 D97 2.27690 -0.00018 0.00000 0.01017 0.00102 2.27793 D98 0.21349 0.00013 0.00000 0.01106 0.00111 0.21460 Item Value Threshold Converged? Maximum Force 0.002074 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.007606 0.001800 NO RMS Displacement 0.001392 0.001200 NO Predicted change in Energy=-3.003549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185994 1.168569 0.023592 2 6 0 0.744603 1.749649 0.871996 3 6 0 0.604502 -0.968037 0.764278 4 6 0 -0.212036 -0.237371 -0.085332 5 1 0 -0.690012 1.777703 -0.724653 6 1 0 -0.698433 -0.706506 -0.938148 7 6 0 1.220469 1.052095 2.135581 8 1 0 2.305175 1.021354 2.139773 9 1 0 0.878286 1.588776 3.027844 10 6 0 0.800560 -0.432236 2.169424 11 1 0 1.561894 -1.012622 2.706361 12 1 0 -0.148441 -0.563298 2.709951 13 1 0 0.678136 -2.046981 0.637015 14 1 0 0.901399 2.826502 0.831785 15 6 0 2.679152 -0.315827 -0.030704 16 1 0 2.555882 -1.113349 -0.745191 17 6 0 2.626359 1.047701 -0.280671 18 1 0 2.300201 1.545704 -1.178459 19 6 0 4.386365 0.691004 1.085240 20 1 0 5.382759 0.619317 0.617017 21 1 0 4.480186 0.959755 2.148135 22 8 0 3.621650 1.698524 0.429926 23 8 0 3.681206 -0.537373 0.934502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386886 0.000000 3 C 2.395534 2.723425 0.000000 4 C 1.410394 2.404139 1.386522 0.000000 5 H 1.088554 2.146672 3.381091 2.167422 0.000000 6 H 2.168743 3.375155 2.159698 1.088102 2.493381 7 C 2.540119 1.519762 2.518098 2.940620 3.515308 8 H 3.271975 2.138470 2.956679 3.587733 4.212855 9 H 3.214778 2.165971 3.425782 3.770342 4.071424 10 C 2.853149 2.539108 1.516560 2.479363 3.934631 11 H 3.874268 3.415112 2.165703 3.397261 4.962746 12 H 3.196451 3.086313 2.125178 2.814938 4.191670 13 H 3.385671 3.804475 1.088916 2.142166 4.284178 14 H 2.141107 1.088951 3.806735 3.386467 2.460705 15 C 3.227297 2.970444 2.315502 2.892768 4.026873 16 H 3.649118 3.754035 2.471335 2.977267 4.346773 17 C 2.831345 2.315681 3.040234 3.121867 3.424667 18 H 2.787171 2.581830 3.601183 3.268887 3.033338 19 C 4.718223 3.798503 4.142211 4.835018 5.497839 20 H 5.627152 4.780706 5.037174 5.703414 6.326175 21 H 5.131327 4.025797 4.544487 5.332769 5.971005 22 O 3.865761 2.911261 4.040485 4.325544 4.464275 23 O 4.323798 3.722635 3.111358 4.035764 5.217271 6 7 8 9 10 6 H 0.000000 7 C 4.027738 0.000000 8 H 4.634734 1.085149 0.000000 9 H 4.845974 1.096015 1.773880 0.000000 10 C 3.461099 1.542954 2.092288 2.197138 0.000000 11 H 4.299445 2.169197 2.238425 2.708864 1.097624 12 H 3.692103 2.193926 2.975980 2.405545 1.099977 13 H 2.484542 3.484838 3.784207 4.356014 2.229499 14 H 4.263129 2.224907 2.634384 2.520947 3.524034 15 C 3.519114 2.948179 2.576604 4.028071 2.895380 16 H 3.285318 3.843348 3.597615 4.934735 3.469878 17 C 3.816250 2.795500 2.441803 3.780846 3.395102 18 H 3.757926 3.520275 3.359410 4.440348 4.167672 19 C 5.648212 3.355071 2.356379 4.109298 3.910898 20 H 6.415391 4.451740 3.457159 5.200214 4.950988 21 H 6.254571 3.261049 2.175899 3.760750 3.934176 22 O 5.130196 3.015427 2.261691 3.779851 3.940119 23 O 4.766199 3.166106 2.403283 4.093770 3.135954 11 12 13 14 15 11 H 0.000000 12 H 1.768376 0.000000 13 H 2.476514 2.679853 0.000000 14 H 4.323096 4.015024 4.882481 0.000000 15 C 3.037320 3.945595 2.728885 3.711944 0.000000 16 H 3.593239 4.421982 2.511592 4.554843 1.077835 17 C 3.781583 4.386189 3.770250 2.716096 1.387256 18 H 4.709772 5.056034 4.339865 2.763725 2.219514 19 C 3.675324 4.977693 4.631245 4.095067 2.274558 20 H 4.650548 6.031014 5.407682 5.000038 2.933177 21 H 3.566274 4.905050 5.077355 4.245614 3.101318 22 O 4.095737 4.952570 4.768225 2.972136 2.271144 23 O 2.803003 4.221266 3.374292 4.365035 1.408835 16 17 18 19 20 16 H 0.000000 17 C 2.211535 0.000000 18 H 2.706226 1.077224 0.000000 19 C 3.155445 2.256227 3.194828 0.000000 20 H 3.584547 2.930374 3.685660 1.103256 0.000000 21 H 4.046238 3.056715 4.020187 1.100353 1.809657 22 O 3.228528 1.385324 2.087219 1.424543 2.073933 23 O 2.102254 2.258718 3.272765 1.424388 2.081829 21 22 23 21 H 0.000000 22 O 2.057938 0.000000 23 O 2.086304 2.292898 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 1.982032 -1.130460 -0.326849 2 6 0 0.987047 -1.273124 0.628717 3 6 0 1.415106 1.194179 -0.441904 4 6 0 2.157816 0.131092 -0.932487 5 1 0 2.425888 -2.014376 -0.781419 6 1 0 2.699309 0.210665 -1.872923 7 6 0 0.575600 -0.123146 1.533116 8 1 0 -0.499746 0.010156 1.474704 9 1 0 0.850463 -0.329943 2.573758 10 6 0 1.149949 1.225322 1.050971 11 1 0 0.449220 2.030505 1.306779 12 1 0 2.102261 1.452367 1.552472 13 1 0 1.457337 2.155403 -0.951809 14 1 0 0.717521 -2.271164 0.970898 15 6 0 -0.709208 0.498918 -1.046432 16 1 0 -0.495346 0.967660 -1.993148 17 6 0 -0.798670 -0.860884 -0.786786 18 1 0 -0.518466 -1.679026 -1.429078 19 6 0 -2.524049 0.132427 0.274799 20 1 0 -3.502714 0.124075 -0.234433 21 1 0 -2.655992 0.277395 1.357551 22 8 0 -1.864042 -1.111993 0.062358 23 8 0 -1.691392 1.149535 -0.273885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9624219 1.0078224 0.9371453 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 651.9480225196 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= 1.000000 0.000779 -0.000126 0.000245 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.479953344 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221063 -0.000288610 0.000091480 2 6 -0.002200097 0.000932988 0.001688395 3 6 -0.005428270 -0.001291729 0.001573129 4 6 -0.000013004 0.000161273 0.000166147 5 1 -0.000011132 0.000007270 0.000041473 6 1 0.000016975 0.000021019 -0.000010390 7 6 -0.001383299 -0.008656231 -0.006144406 8 1 0.001525627 0.013243435 0.007730936 9 1 -0.000014608 -0.000406476 0.000144065 10 6 0.000687825 -0.001204137 0.001480072 11 1 -0.002043041 0.000321805 -0.000407521 12 1 0.000053647 -0.000020025 0.000060784 13 1 0.000035527 0.000036292 -0.000178129 14 1 -0.000024992 -0.000026188 0.000185058 15 6 0.005440548 0.001590611 -0.001601297 16 1 0.000256496 -0.000104797 0.000078330 17 6 0.002163347 -0.001505153 -0.001936037 18 1 -0.000350666 -0.000219438 -0.000014067 19 6 0.000520980 -0.000591065 -0.000086582 20 1 0.000097409 -0.000328179 0.000157045 21 1 0.000389176 -0.003767971 -0.002809226 22 8 0.000533560 0.001406296 -0.000022895 23 8 -0.000473073 0.000689009 -0.000186366 ------------------------------------------------------------------- Cartesian Forces: Max 0.013243435 RMS 0.002623523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005141747 RMS 0.000577880 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 39 40 41 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 --- -0.00220 0.00270 0.00378 0.00699 0.01343 Eigenvalues --- 0.01400 0.01409 0.01527 0.01594 0.01661 Eigenvalues --- 0.01907 0.02111 0.02301 0.02390 0.02623 Eigenvalues --- 0.03097 0.03307 0.03421 0.03846 0.04281 Eigenvalues --- 0.04403 0.04627 0.04904 0.05190 0.05293 Eigenvalues --- 0.05801 0.05874 0.06404 0.07145 0.07380 Eigenvalues --- 0.08884 0.09258 0.10683 0.11807 0.11955 Eigenvalues --- 0.12305 0.14882 0.16322 0.17820 0.19896 Eigenvalues --- 0.22861 0.24004 0.26402 0.27376 0.29369 Eigenvalues --- 0.30253 0.31989 0.32146 0.32640 0.32954 Eigenvalues --- 0.34432 0.35293 0.35307 0.35459 0.35485 Eigenvalues --- 0.36228 0.38193 0.38354 0.41142 0.41225 Eigenvalues --- 0.435411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D54 D53 D55 D66 1 0.41795 -0.39913 -0.38595 -0.37325 0.34585 R18 A25 R15 D70 A51 1 0.33167 -0.19114 0.12203 0.08185 -0.08165 RFO step: Lambda0=6.308096567D-05 Lambda=-3.49181805D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131473 RMS(Int)= 0.51619444 Iteration 2 RMS(Cart)= 0.01190868 RMS(Int)= 0.49546125 Iteration 3 RMS(Cart)= 0.00035848 RMS(Int)= 0.46287679 Iteration 4 RMS(Cart)= 0.00001845 RMS(Int)= 0.45819409 Iteration 5 RMS(Cart)= 0.00002001 RMS(Int)= 0.45257729 Iteration 6 RMS(Cart)= 0.00009810 RMS(Int)= 0.41924481 Iteration 7 RMS(Cart)= 0.00000830 RMS(Int)= 0.41414913 Iteration 8 RMS(Cart)= 0.00000922 RMS(Int)= 0.40836067 Iteration 9 RMS(Cart)= 0.00000575 RMS(Int)= 0.40556050 Iteration 10 RMS(Cart)= 0.00001005 RMS(Int)= 0.40286448 Iteration 11 RMS(Cart)= 0.00000928 RMS(Int)= 0.40020474 Iteration 12 RMS(Cart)= 0.00000728 RMS(Int)= 0.39756119 Iteration 13 RMS(Cart)= 0.00000473 RMS(Int)= 0.39492577 Iteration 14 RMS(Cart)= 0.00000322 RMS(Int)= 0.39229462 Iteration 15 RMS(Cart)= 0.00002464 RMS(Int)= 0.38966066 Iteration 16 RMS(Cart)= 0.00002512 RMS(Int)= 0.38703444 Iteration 17 RMS(Cart)= 0.00000477 RMS(Int)= 0.38440520 Iteration 18 RMS(Cart)= 0.00004759 RMS(Int)= 0.38179251 Iteration 19 RMS(Cart)= 0.00000571 RMS(Int)= 0.37916162 Iteration 20 RMS(Cart)= 0.00000526 RMS(Int)= 0.37653007 Iteration 21 RMS(Cart)= 0.00000487 RMS(Int)= 0.37389749 Iteration 22 RMS(Cart)= 0.00000450 RMS(Int)= 0.37126359 Iteration 23 RMS(Cart)= 0.00000411 RMS(Int)= 0.36862820 Iteration 24 RMS(Cart)= 0.00013526 RMS(Int)= 0.36607184 Iteration 25 RMS(Cart)= 0.00001116 RMS(Int)= 0.36343162 Iteration 26 RMS(Cart)= 0.00001047 RMS(Int)= 0.36079219 Iteration 27 RMS(Cart)= 0.00000977 RMS(Int)= 0.35815271 Iteration 28 RMS(Cart)= 0.00000913 RMS(Int)= 0.35551252 Iteration 29 RMS(Cart)= 0.00000851 RMS(Int)= 0.35287111 Iteration 30 RMS(Cart)= 0.00000791 RMS(Int)= 0.35022805 Iteration 31 RMS(Cart)= 0.00000737 RMS(Int)= 0.34758301 Iteration 32 RMS(Cart)= 0.00000674 RMS(Int)= 0.34493564 Iteration 33 RMS(Cart)= 0.00000620 RMS(Int)= 0.34228574 Iteration 34 RMS(Cart)= 0.00000542 RMS(Int)= 0.33963314 New curvilinear step failed, DQL= 1.72D+00 SP=-9.89D-01. ITry= 1 IFail=1 DXMaxC= 7.18D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00118311 RMS(Int)= 0.51691074 Iteration 2 RMS(Cart)= 0.01068706 RMS(Int)= 0.50427888 Iteration 3 RMS(Cart)= 0.00027232 RMS(Int)= 0.47689383 Iteration 4 RMS(Cart)= 0.00014993 RMS(Int)= 0.44684090 Iteration 5 RMS(Cart)= 0.00006114 RMS(Int)= 0.41794340 Iteration 6 RMS(Cart)= 0.00000663 RMS(Int)= 0.41454434 Iteration 7 RMS(Cart)= 0.00001243 RMS(Int)= 0.41132889 Iteration 8 RMS(Cart)= 0.00002487 RMS(Int)= 0.38720226 Iteration 9 RMS(Cart)= 0.00000397 RMS(Int)= 0.38439455 Iteration 10 RMS(Cart)= 0.00000507 RMS(Int)= 0.38164355 Iteration 11 RMS(Cart)= 0.00000537 RMS(Int)= 0.37892220 Iteration 12 RMS(Cart)= 0.00000543 RMS(Int)= 0.37621749 Iteration 13 RMS(Cart)= 0.00000826 RMS(Int)= 0.37351774 Iteration 14 RMS(Cart)= 0.00000295 RMS(Int)= 0.37082585 Iteration 15 RMS(Cart)= 0.00000468 RMS(Int)= 0.36813539 Iteration 16 RMS(Cart)= 0.00000227 RMS(Int)= 0.36544688 Iteration 17 RMS(Cart)= 0.00002687 RMS(Int)= 0.36277120 Iteration 18 RMS(Cart)= 0.00000221 RMS(Int)= 0.36008016 Iteration 19 RMS(Cart)= 0.00000247 RMS(Int)= 0.35738815 Iteration 20 RMS(Cart)= 0.00000184 RMS(Int)= 0.35469270 Iteration 21 RMS(Cart)= 0.00000170 RMS(Int)= 0.35199360 Iteration 22 RMS(Cart)= 0.00000157 RMS(Int)= 0.34929049 Iteration 23 RMS(Cart)= 0.00000150 RMS(Int)= 0.34658312 Iteration 24 RMS(Cart)= 0.00000146 RMS(Int)= 0.34387121 Iteration 25 RMS(Cart)= 0.00000144 RMS(Int)= 0.34115451 Iteration 26 RMS(Cart)= 0.00000145 RMS(Int)= 0.33843278 Iteration 27 RMS(Cart)= 0.00000149 RMS(Int)= 0.33570581 Iteration 28 RMS(Cart)= 0.00000153 RMS(Int)= 0.33297338 Iteration 29 RMS(Cart)= 0.00000158 RMS(Int)= 0.33023528 Iteration 30 RMS(Cart)= 0.00000164 RMS(Int)= 0.32749133 Iteration 31 RMS(Cart)= 0.00000171 RMS(Int)= 0.32474133 Iteration 32 RMS(Cart)= 0.00000177 RMS(Int)= 0.32198509 Iteration 33 RMS(Cart)= 0.00000183 RMS(Int)= 0.31922240 Iteration 34 RMS(Cart)= 0.00000189 RMS(Int)= 0.31645310 Iteration 35 RMS(Cart)= 0.00000194 RMS(Int)= 0.31367697 Iteration 36 RMS(Cart)= 0.00028088 RMS(Int)= 0.30951399 New curvilinear step failed, DQL= 2.91D-01 SP=-9.86D-01. ITry= 2 IFail=1 DXMaxC= 6.45D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00105163 RMS(Int)= 0.51762948 Iteration 2 RMS(Cart)= 0.00949853 RMS(Int)= 0.50537473 Iteration 3 RMS(Cart)= 0.00024367 RMS(Int)= 0.47777238 Iteration 4 RMS(Cart)= 0.00012821 RMS(Int)= 0.44788933 Iteration 5 RMS(Cart)= 0.00000787 RMS(Int)= 0.44424705 Iteration 6 RMS(Cart)= 0.00002375 RMS(Int)= 0.43670265 Iteration 7 RMS(Cart)= 0.00005809 RMS(Int)= 0.40360966 Iteration 8 RMS(Cart)= 0.00001513 RMS(Int)= 0.38746894 Iteration 9 RMS(Cart)= 0.00000528 RMS(Int)= 0.38484779 Iteration 10 RMS(Cart)= 0.00000808 RMS(Int)= 0.38222338 Iteration 11 RMS(Cart)= 0.00000350 RMS(Int)= 0.37838966 Iteration 12 RMS(Cart)= 0.00001398 RMS(Int)= 0.37354863 Iteration 13 RMS(Cart)= 0.00003392 RMS(Int)= 0.37047630 Iteration 14 RMS(Cart)= 0.00001392 RMS(Int)= 0.36729319 Iteration 15 RMS(Cart)= 0.00000323 RMS(Int)= 0.36420220 Iteration 16 RMS(Cart)= 0.00000253 RMS(Int)= 0.36117366 Iteration 17 RMS(Cart)= 0.00000341 RMS(Int)= 0.35819496 Iteration 18 RMS(Cart)= 0.00024041 RMS(Int)= 0.35440207 New curvilinear step failed, DQL= 1.87D+00 SP=-9.93D-01. ITry= 3 IFail=1 DXMaxC= 5.73D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00092059 RMS(Int)= 0.51833144 Iteration 2 RMS(Cart)= 0.00831171 RMS(Int)= 0.50768557 Iteration 3 RMS(Cart)= 0.00020621 RMS(Int)= 0.48048911 Iteration 4 RMS(Cart)= 0.00011248 RMS(Int)= 0.45071264 Iteration 5 RMS(Cart)= 0.00000675 RMS(Int)= 0.44709915 Iteration 6 RMS(Cart)= 0.00005448 RMS(Int)= 0.41619207 Iteration 7 RMS(Cart)= 0.00000515 RMS(Int)= 0.41221958 Iteration 8 RMS(Cart)= 0.00000681 RMS(Int)= 0.40844937 Iteration 9 RMS(Cart)= 0.00000690 RMS(Int)= 0.40461106 Iteration 10 RMS(Cart)= 0.00000743 RMS(Int)= 0.40070215 Iteration 11 RMS(Cart)= 0.00000663 RMS(Int)= 0.39670881 Iteration 12 RMS(Cart)= 0.00000411 RMS(Int)= 0.39259725 Iteration 13 RMS(Cart)= 0.00000388 RMS(Int)= 0.38838427 Iteration 14 RMS(Cart)= 0.00000544 RMS(Int)= 0.38406007 Iteration 15 RMS(Cart)= 0.00000341 RMS(Int)= 0.37957712 Iteration 16 RMS(Cart)= 0.00000272 RMS(Int)= 0.37493669 Iteration 17 RMS(Cart)= 0.00000256 RMS(Int)= 0.37010983 Iteration 18 RMS(Cart)= 0.00000247 RMS(Int)= 0.36506548 Iteration 19 RMS(Cart)= 0.00000239 RMS(Int)= 0.35976751 Iteration 20 RMS(Cart)= 0.00000230 RMS(Int)= 0.35417191 Iteration 21 RMS(Cart)= 0.00000221 RMS(Int)= 0.34822446 Iteration 22 RMS(Cart)= 0.00000213 RMS(Int)= 0.34185810 Iteration 23 RMS(Cart)= 0.00000205 RMS(Int)= 0.33498978 Iteration 24 RMS(Cart)= 0.00000197 RMS(Int)= 0.32751690 Iteration 25 RMS(Cart)= 0.00000190 RMS(Int)= 0.31931380 Iteration 26 RMS(Cart)= 0.00000181 RMS(Int)= 0.31022901 Iteration 27 RMS(Cart)= 0.00000167 RMS(Int)= 0.30008521 Iteration 28 RMS(Cart)= 0.00000143 RMS(Int)= 0.28868463 Iteration 29 RMS(Cart)= 0.00000108 RMS(Int)= 0.27582311 Iteration 30 RMS(Cart)= 0.00000128 RMS(Int)= 0.26131617 Iteration 31 RMS(Cart)= 0.00055239 RMS(Int)= 0.24637697 Iteration 32 RMS(Cart)= 0.00034872 RMS(Int)= 0.21523673 Iteration 33 RMS(Cart)= 0.00286568 RMS(Int)= 0.19902617 Iteration 34 RMS(Cart)= 0.00078020 RMS(Int)= 0.19505541 New curvilinear step failed, DQL= 7.55D-02 SP=-9.93D-01. ITry= 4 IFail=1 DXMaxC= 4.97D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00078918 RMS(Int)= 0.51907205 Iteration 2 RMS(Cart)= 0.00712504 RMS(Int)= 0.50749467 Iteration 3 RMS(Cart)= 0.00020281 RMS(Int)= 0.47767552 Iteration 4 RMS(Cart)= 0.00009217 RMS(Int)= 0.44653328 Iteration 5 RMS(Cart)= 0.00000630 RMS(Int)= 0.44247516 Iteration 6 RMS(Cart)= 0.00000848 RMS(Int)= 0.43860982 Iteration 7 RMS(Cart)= 0.00002434 RMS(Int)= 0.41365843 Iteration 8 RMS(Cart)= 0.00001524 RMS(Int)= 0.38813898 Iteration 9 RMS(Cart)= 0.00000267 RMS(Int)= 0.38522553 Iteration 10 RMS(Cart)= 0.00000255 RMS(Int)= 0.38239293 Iteration 11 RMS(Cart)= 0.00000276 RMS(Int)= 0.37960551 Iteration 12 RMS(Cart)= 0.00000360 RMS(Int)= 0.37684416 Iteration 13 RMS(Cart)= 0.00001645 RMS(Int)= 0.37408767 Iteration 14 RMS(Cart)= 0.00000268 RMS(Int)= 0.37134894 Iteration 15 RMS(Cart)= 0.00003355 RMS(Int)= 0.36858251 Iteration 16 RMS(Cart)= 0.00000338 RMS(Int)= 0.36579613 Iteration 17 RMS(Cart)= 0.00004154 RMS(Int)= 0.36301830 Iteration 18 RMS(Cart)= 0.00000503 RMS(Int)= 0.36018714 Iteration 19 RMS(Cart)= 0.00000465 RMS(Int)= 0.35733556 Iteration 20 RMS(Cart)= 0.00000433 RMS(Int)= 0.35446391 Iteration 21 RMS(Cart)= 0.00000403 RMS(Int)= 0.35157248 Iteration 22 RMS(Cart)= 0.00000374 RMS(Int)= 0.34866149 Iteration 23 RMS(Cart)= 0.00000346 RMS(Int)= 0.34573101 Iteration 24 RMS(Cart)= 0.00000320 RMS(Int)= 0.34278099 Iteration 25 RMS(Cart)= 0.00000295 RMS(Int)= 0.33981124 Iteration 26 RMS(Cart)= 0.00000272 RMS(Int)= 0.33682144 Iteration 27 RMS(Cart)= 0.00000251 RMS(Int)= 0.33381116 Iteration 28 RMS(Cart)= 0.00000232 RMS(Int)= 0.33077985 Iteration 29 RMS(Cart)= 0.00000214 RMS(Int)= 0.32772683 Iteration 30 RMS(Cart)= 0.00000199 RMS(Int)= 0.32465132 Iteration 31 RMS(Cart)= 0.00021170 RMS(Int)= 0.32188736 Iteration 32 RMS(Cart)= 0.00001771 RMS(Int)= 0.31873914 Iteration 33 RMS(Cart)= 0.00001622 RMS(Int)= 0.31560127 Iteration 34 RMS(Cart)= 0.00001495 RMS(Int)= 0.31245232 Iteration 35 RMS(Cart)= 0.00001379 RMS(Int)= 0.30928816 Iteration 36 RMS(Cart)= 0.00001273 RMS(Int)= 0.30610506 Iteration 37 RMS(Cart)= 0.00001175 RMS(Int)= 0.30289959 Iteration 38 RMS(Cart)= 0.00001086 RMS(Int)= 0.29966843 Iteration 39 RMS(Cart)= 0.00001003 RMS(Int)= 0.29640849 Iteration 40 RMS(Cart)= 0.00000927 RMS(Int)= 0.29311634 Iteration 41 RMS(Cart)= 0.00000855 RMS(Int)= 0.28978870 Iteration 42 RMS(Cart)= 0.00000790 RMS(Int)= 0.28642213 Iteration 43 RMS(Cart)= 0.00000731 RMS(Int)= 0.28301340 Iteration 44 RMS(Cart)= 0.00000670 RMS(Int)= 0.27955682 Iteration 45 RMS(Cart)= 0.00000621 RMS(Int)= 0.27605066 Iteration 46 RMS(Cart)= 0.00000565 RMS(Int)= 0.27248639 New curvilinear step failed, DQL= 2.19D+00 SP=-9.34D-01. ITry= 5 IFail=1 DXMaxC= 4.29D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00065721 RMS(Int)= 0.51980800 Iteration 2 RMS(Cart)= 0.00593468 RMS(Int)= 0.50874330 Iteration 3 RMS(Cart)= 0.00015164 RMS(Int)= 0.48067102 Iteration 4 RMS(Cart)= 0.00000601 RMS(Int)= 0.47743496 Iteration 5 RMS(Cart)= 0.00008768 RMS(Int)= 0.44561968 Iteration 6 RMS(Cart)= 0.00000496 RMS(Int)= 0.44128763 Iteration 7 RMS(Cart)= 0.00000680 RMS(Int)= 0.43708680 Iteration 8 RMS(Cart)= 0.00000688 RMS(Int)= 0.43295637 Iteration 9 RMS(Cart)= 0.00000764 RMS(Int)= 0.42885724 Iteration 10 RMS(Cart)= 0.00000759 RMS(Int)= 0.42475667 Iteration 11 RMS(Cart)= 0.00001044 RMS(Int)= 0.42060064 Iteration 12 RMS(Cart)= 0.00000384 RMS(Int)= 0.41641115 Iteration 13 RMS(Cart)= 0.00000542 RMS(Int)= 0.41217132 Iteration 14 RMS(Cart)= 0.00002395 RMS(Int)= 0.40798315 Iteration 15 RMS(Cart)= 0.00000624 RMS(Int)= 0.40353517 Iteration 16 RMS(Cart)= 0.00000440 RMS(Int)= 0.39897367 Iteration 17 RMS(Cart)= 0.00000382 RMS(Int)= 0.39426812 Iteration 18 RMS(Cart)= 0.00000351 RMS(Int)= 0.38938998 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.38430704 Iteration 20 RMS(Cart)= 0.00000312 RMS(Int)= 0.37898145 Iteration 21 RMS(Cart)= 0.00000297 RMS(Int)= 0.37336775 Iteration 22 RMS(Cart)= 0.00000285 RMS(Int)= 0.36741057 Iteration 23 RMS(Cart)= 0.00000274 RMS(Int)= 0.36104191 Iteration 24 RMS(Cart)= 0.00000266 RMS(Int)= 0.35417783 Iteration 25 RMS(Cart)= 0.00000260 RMS(Int)= 0.34671480 Iteration 26 RMS(Cart)= 0.00000257 RMS(Int)= 0.33852577 Iteration 27 RMS(Cart)= 0.00000255 RMS(Int)= 0.32945716 Iteration 28 RMS(Cart)= 0.00000255 RMS(Int)= 0.31932815 Iteration 29 RMS(Cart)= 0.00000253 RMS(Int)= 0.30793551 Iteration 30 RMS(Cart)= 0.00046036 RMS(Int)= 0.30373058 Iteration 31 RMS(Cart)= 0.00062681 RMS(Int)= 0.27518436 Iteration 32 RMS(Cart)= 0.00307059 RMS(Int)= 0.25197730 Iteration 33 RMS(Cart)= 0.00047118 RMS(Int)= 0.24827567 New curvilinear step failed, DQL= 4.01D-01 SP=-9.97D-01. ITry= 6 IFail=1 DXMaxC= 4.37D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00052596 RMS(Int)= 0.52053297 Iteration 2 RMS(Cart)= 0.00474790 RMS(Int)= 0.51049699 Iteration 3 RMS(Cart)= 0.00011526 RMS(Int)= 0.48356912 Iteration 4 RMS(Cart)= 0.00000435 RMS(Int)= 0.48050494 Iteration 5 RMS(Cart)= 0.00000993 RMS(Int)= 0.47755603 Iteration 6 RMS(Cart)= 0.00007734 RMS(Int)= 0.44452114 Iteration 7 RMS(Cart)= 0.00000412 RMS(Int)= 0.43959032 Iteration 8 RMS(Cart)= 0.00000527 RMS(Int)= 0.43438604 Iteration 9 RMS(Cart)= 0.00000505 RMS(Int)= 0.42886723 Iteration 10 RMS(Cart)= 0.00000510 RMS(Int)= 0.42298326 Iteration 11 RMS(Cart)= 0.00000540 RMS(Int)= 0.41666915 Iteration 12 RMS(Cart)= 0.00000407 RMS(Int)= 0.40983521 Iteration 13 RMS(Cart)= 0.00000343 RMS(Int)= 0.40234636 Iteration 14 RMS(Cart)= 0.00000295 RMS(Int)= 0.39410995 Iteration 15 RMS(Cart)= 0.00000271 RMS(Int)= 0.38497320 Iteration 16 RMS(Cart)= 0.00000247 RMS(Int)= 0.37475502 Iteration 17 RMS(Cart)= 0.00000235 RMS(Int)= 0.36325449 Iteration 18 RMS(Cart)= 0.00000239 RMS(Int)= 0.35026199 Iteration 19 RMS(Cart)= 0.00000260 RMS(Int)= 0.33558255 Iteration 20 RMS(Cart)= 0.00000293 RMS(Int)= 0.31906860 Iteration 21 RMS(Cart)= 0.00000327 RMS(Int)= 0.30065288 Iteration 22 RMS(Cart)= 0.00000331 RMS(Int)= 0.28036775 Iteration 23 RMS(Cart)= 0.00235087 RMS(Int)= 0.26302234 Iteration 24 RMS(Cart)= 0.00005629 RMS(Int)= 0.23025333 Iteration 25 RMS(Cart)= 0.00249256 RMS(Int)= 0.21085804 Iteration 26 RMS(Cart)= 0.00026554 RMS(Int)= 0.17808304 New curvilinear step failed, DQL= 2.53D-01 SP=-9.75D-01. ITry= 7 IFail=1 DXMaxC= 4.48D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00039437 RMS(Int)= 0.52127293 Iteration 2 RMS(Cart)= 0.00356015 RMS(Int)= 0.51154918 Iteration 3 RMS(Cart)= 0.00001342 RMS(Int)= 0.50873749 Iteration 4 RMS(Cart)= 0.00001026 RMS(Int)= 0.50606436 Iteration 5 RMS(Cart)= 0.00000925 RMS(Int)= 0.50344222 Iteration 6 RMS(Cart)= 0.00000879 RMS(Int)= 0.50080277 Iteration 7 RMS(Cart)= 0.00000873 RMS(Int)= 0.49801698 Iteration 8 RMS(Cart)= 0.00001021 RMS(Int)= 0.49449303 Iteration 9 RMS(Cart)= 0.00002199 RMS(Int)= 0.48535154 Iteration 10 RMS(Cart)= 0.00005481 RMS(Int)= 0.45597679 Iteration 11 RMS(Cart)= 0.00000797 RMS(Int)= 0.44843147 Iteration 12 RMS(Cart)= 0.00001432 RMS(Int)= 0.44540632 Iteration 13 RMS(Cart)= 0.00017344 RMS(Int)= 0.44083117 Iteration 14 RMS(Cart)= 0.00005174 RMS(Int)= 0.43756994 Iteration 15 RMS(Cart)= 0.00019367 RMS(Int)= 0.43396849 Iteration 16 RMS(Cart)= 0.00013212 RMS(Int)= 0.43064047 New curvilinear step failed, DQL= 6.81D+00 SP=-9.94D-01. ITry= 8 IFail=1 DXMaxC= 2.14D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00026288 RMS(Int)= 0.52200203 Iteration 2 RMS(Cart)= 0.00237326 RMS(Int)= 0.51388233 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.51092333 Iteration 4 RMS(Cart)= 0.00000749 RMS(Int)= 0.50818134 Iteration 5 RMS(Cart)= 0.00000729 RMS(Int)= 0.50552979 Iteration 6 RMS(Cart)= 0.00000597 RMS(Int)= 0.50290822 Iteration 7 RMS(Cart)= 0.00000566 RMS(Int)= 0.50028001 Iteration 8 RMS(Cart)= 0.00000543 RMS(Int)= 0.49760893 Iteration 9 RMS(Cart)= 0.00000529 RMS(Int)= 0.49484763 Iteration 10 RMS(Cart)= 0.00000526 RMS(Int)= 0.49191709 Iteration 11 RMS(Cart)= 0.00000544 RMS(Int)= 0.48865860 Iteration 12 RMS(Cart)= 0.00000603 RMS(Int)= 0.48471179 Iteration 13 RMS(Cart)= 0.00000737 RMS(Int)= 0.47927229 Iteration 14 RMS(Cart)= 0.00000952 RMS(Int)= 0.47091007 Iteration 15 RMS(Cart)= 0.00001161 RMS(Int)= 0.45789125 Iteration 16 RMS(Cart)= 0.00001188 RMS(Int)= 0.43929818 Iteration 17 RMS(Cart)= 0.00001007 RMS(Int)= 0.41587552 Iteration 18 RMS(Cart)= 0.00000672 RMS(Int)= 0.38938743 New curvilinear step failed, DQL= 4.48D+00 SP=-9.97D-01. ITry= 9 IFail=1 DXMaxC= 1.43D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00013130 RMS(Int)= 0.52268858 Iteration 2 RMS(Cart)= 0.00002352 RMS(Int)= 0.00160242 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00160020 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00159798 Iteration 5 RMS(Cart)= 0.00000164 RMS(Int)= 0.00159576 Iteration 6 RMS(Cart)= 0.00000164 RMS(Int)= 0.00159355 Iteration 7 RMS(Cart)= 0.00000163 RMS(Int)= 0.00159135 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00158915 Iteration 9 RMS(Cart)= 0.00000162 RMS(Int)= 0.00158696 Iteration 10 RMS(Cart)= 0.00000162 RMS(Int)= 0.00158478 Iteration 11 RMS(Cart)= 0.00000161 RMS(Int)= 0.00158260 Iteration 12 RMS(Cart)= 0.00000161 RMS(Int)= 0.00158042 Iteration 13 RMS(Cart)= 0.00000161 RMS(Int)= 0.00157826 Iteration 14 RMS(Cart)= 0.00000160 RMS(Int)= 0.00157610 Iteration 15 RMS(Cart)= 0.00000160 RMS(Int)= 0.00157394 Iteration 16 RMS(Cart)= 0.00000159 RMS(Int)= 0.00157179 Iteration 17 RMS(Cart)= 0.00000159 RMS(Int)= 0.00156965 Iteration 18 RMS(Cart)= 0.00000158 RMS(Int)= 0.00156751 Iteration 19 RMS(Cart)= 0.00000158 RMS(Int)= 0.00156538 Iteration 20 RMS(Cart)= 0.00000158 RMS(Int)= 0.00156325 Iteration 21 RMS(Cart)= 0.00000157 RMS(Int)= 0.00156113 Iteration 22 RMS(Cart)= 0.00000157 RMS(Int)= 0.00155902 Iteration 23 RMS(Cart)= 0.00000156 RMS(Int)= 0.00155691 Iteration 24 RMS(Cart)= 0.00000156 RMS(Int)= 0.00155481 Iteration 25 RMS(Cart)= 0.00000155 RMS(Int)= 0.00155271 Iteration 26 RMS(Cart)= 0.00000155 RMS(Int)= 0.00155062 Iteration 27 RMS(Cart)= 0.00000155 RMS(Int)= 0.00154854 Iteration 28 RMS(Cart)= 0.00000154 RMS(Int)= 0.00154646 Iteration 29 RMS(Cart)= 0.00000154 RMS(Int)= 0.00154438 Iteration 30 RMS(Cart)= 0.00000153 RMS(Int)= 0.00154231 Iteration 31 RMS(Cart)= 0.00000153 RMS(Int)= 0.00154025 Iteration 32 RMS(Cart)= 0.00000152 RMS(Int)= 0.00153819 Iteration 33 RMS(Cart)= 0.00000152 RMS(Int)= 0.00153614 Iteration 34 RMS(Cart)= 0.00000152 RMS(Int)= 0.00153409 Iteration 35 RMS(Cart)= 0.00000151 RMS(Int)= 0.00153205 Iteration 36 RMS(Cart)= 0.00000151 RMS(Int)= 0.00153002 Iteration 37 RMS(Cart)= 0.00000150 RMS(Int)= 0.00152799 Iteration 38 RMS(Cart)= 0.00000150 RMS(Int)= 0.00152596 Iteration 39 RMS(Cart)= 0.00000150 RMS(Int)= 0.00152394 Iteration 40 RMS(Cart)= 0.00000149 RMS(Int)= 0.00152193 Iteration 41 RMS(Cart)= 0.00000149 RMS(Int)= 0.00151992 Iteration 42 RMS(Cart)= 0.00000148 RMS(Int)= 0.00151792 Iteration 43 RMS(Cart)= 0.00000148 RMS(Int)= 0.00151592 Iteration 44 RMS(Cart)= 0.00000148 RMS(Int)= 0.00151393 Iteration 45 RMS(Cart)= 0.00000147 RMS(Int)= 0.00151194 Iteration 46 RMS(Cart)= 0.00000147 RMS(Int)= 0.00150996 Iteration 47 RMS(Cart)= 0.00000146 RMS(Int)= 0.00150798 Iteration 48 RMS(Cart)= 0.00000146 RMS(Int)= 0.00150601 Iteration 49 RMS(Cart)= 0.00000146 RMS(Int)= 0.00150404 Iteration 50 RMS(Cart)= 0.00000145 RMS(Int)= 0.00150208 Iteration 51 RMS(Cart)= 0.00000145 RMS(Int)= 0.00150012 Iteration 52 RMS(Cart)= 0.00000145 RMS(Int)= 0.00149817 Iteration 53 RMS(Cart)= 0.00000144 RMS(Int)= 0.00149623 Iteration 54 RMS(Cart)= 0.00000144 RMS(Int)= 0.00149429 Iteration 55 RMS(Cart)= 0.00000143 RMS(Int)= 0.00149235 Iteration 56 RMS(Cart)= 0.00000143 RMS(Int)= 0.00149042 Iteration 57 RMS(Cart)= 0.00000143 RMS(Int)= 0.00148849 Iteration 58 RMS(Cart)= 0.00000142 RMS(Int)= 0.00148657 Iteration 59 RMS(Cart)= 0.00000142 RMS(Int)= 0.00148466 Iteration 60 RMS(Cart)= 0.00000142 RMS(Int)= 0.00148275 Iteration 61 RMS(Cart)= 0.00000141 RMS(Int)= 0.00148084 Iteration 62 RMS(Cart)= 0.00000141 RMS(Int)= 0.00147894 Iteration 63 RMS(Cart)= 0.00000141 RMS(Int)= 0.00147704 Iteration 64 RMS(Cart)= 0.00000140 RMS(Int)= 0.00147515 Iteration 65 RMS(Cart)= 0.00000140 RMS(Int)= 0.00147327 Iteration 66 RMS(Cart)= 0.00000139 RMS(Int)= 0.00147138 Iteration 67 RMS(Cart)= 0.00000139 RMS(Int)= 0.00146951 Iteration 68 RMS(Cart)= 0.00000139 RMS(Int)= 0.00146763 Iteration 69 RMS(Cart)= 0.00000138 RMS(Int)= 0.00146577 Iteration 70 RMS(Cart)= 0.00000138 RMS(Int)= 0.00146391 Iteration 71 RMS(Cart)= 0.00000138 RMS(Int)= 0.00146205 Iteration 72 RMS(Cart)= 0.00000137 RMS(Int)= 0.00146019 Iteration 73 RMS(Cart)= 0.00000137 RMS(Int)= 0.00145835 Iteration 74 RMS(Cart)= 0.00000137 RMS(Int)= 0.00145650 Iteration 75 RMS(Cart)= 0.00000136 RMS(Int)= 0.00145466 Iteration 76 RMS(Cart)= 0.00000136 RMS(Int)= 0.00145283 Iteration 77 RMS(Cart)= 0.00000136 RMS(Int)= 0.00145100 Iteration 78 RMS(Cart)= 0.00000135 RMS(Int)= 0.00144918 Iteration 79 RMS(Cart)= 0.00000135 RMS(Int)= 0.00144736 Iteration 80 RMS(Cart)= 0.00000135 RMS(Int)= 0.00144554 Iteration 81 RMS(Cart)= 0.00000134 RMS(Int)= 0.00144373 Iteration 82 RMS(Cart)= 0.00000134 RMS(Int)= 0.00144192 Iteration 83 RMS(Cart)= 0.00000134 RMS(Int)= 0.00144012 Iteration 84 RMS(Cart)= 0.00000133 RMS(Int)= 0.00143832 Iteration 85 RMS(Cart)= 0.00000133 RMS(Int)= 0.00143653 Iteration 86 RMS(Cart)= 0.00000133 RMS(Int)= 0.00143474 Iteration 87 RMS(Cart)= 0.00000132 RMS(Int)= 0.00143296 Iteration 88 RMS(Cart)= 0.00000132 RMS(Int)= 0.00143118 Iteration 89 RMS(Cart)= 0.00000132 RMS(Int)= 0.00142940 Iteration 90 RMS(Cart)= 0.00000131 RMS(Int)= 0.00142763 Iteration 91 RMS(Cart)= 0.00000131 RMS(Int)= 0.00142587 Iteration 92 RMS(Cart)= 0.00000131 RMS(Int)= 0.00142410 Iteration 93 RMS(Cart)= 0.00000130 RMS(Int)= 0.00142235 Iteration 94 RMS(Cart)= 0.00000130 RMS(Int)= 0.00142059 Iteration 95 RMS(Cart)= 0.00000130 RMS(Int)= 0.00141884 Iteration 96 RMS(Cart)= 0.00000129 RMS(Int)= 0.00141710 Iteration 97 RMS(Cart)= 0.00000129 RMS(Int)= 0.00141536 Iteration 98 RMS(Cart)= 0.00000129 RMS(Int)= 0.00141362 Iteration 99 RMS(Cart)= 0.00000128 RMS(Int)= 0.00141189 Iteration100 RMS(Cart)= 0.00000128 RMS(Int)= 0.00141017 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 1.49D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00264833 RMS(Int)= 0.51593628 XScale= 0.03346140 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00052967 RMS(Int)= 0.51628735 XScale= 0.03344394 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00010593 RMS(Int)= 0.51296690 XScale= 0.03365856 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.01747609 XScale=587.28280531 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00002119 RMS(Int)= 0.01744109 XScale=260.41542363 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00002119 RMS(Int)= 0.01739226 XScale=134.49631413 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00002119 RMS(Int)= 0.01728443 XScale= 53.58109112 RedQX1 iteration 4 Try 5 RMS(Cart)= 0.00002119 RMS(Int)= 0.51299384 XScale= 0.03365682 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.51277139 XScale= 0.03367123 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.01723462 XScale= 40.23093756 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.01715023 XScale= 27.69823558 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.01696785 XScale= 16.00869575 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00000421 RMS(Int)= 0.01625566 XScale= 5.18687872 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00000421 RMS(Int)= 0.51283939 XScale= 0.03366682 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.51283005 XScale= 0.03366742 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.01585621 XScale= 3.13406374 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.01784171 XScale= 1.11171538 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.49721810 XScale= 0.03471012 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.49721264 XScale= 0.03471049 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.02332666 XScale= 0.71234024 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.01844578 XScale= 1.03178129 RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118326 XScale= 0.00008631 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022419 XScale= 0.00045555 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004437 XScale= 0.00230175 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000886 XScale= 0.01153247 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 XScale= 0.05768469 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 XScale= 0.28833023 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 XScale= 1.44265509 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62084 0.00004 0.00000 -0.00018 0.00000 2.62083 R2 2.66526 -0.00010 0.00000 -0.00087 -0.00001 2.66525 R3 2.05707 -0.00002 0.00000 0.00000 0.00000 2.05707 R4 2.87193 -0.00047 0.00000 -0.00154 -0.00001 2.87192 R5 2.05782 -0.00004 0.00000 -0.00010 0.00000 2.05782 R6 4.37600 0.00335 0.00000 0.00000 0.00000 4.37600 R7 2.62015 -0.00021 0.00000 -0.00001 0.00000 2.62015 R8 2.86588 0.00029 0.00000 0.00172 0.00001 2.86590 R9 2.05775 -0.00001 0.00000 -0.00013 0.00000 2.05775 R10 4.37566 0.00514 0.00000 0.00000 0.00000 4.37566 R11 2.05621 -0.00001 0.00000 -0.00003 0.00000 2.05621 R12 2.05064 0.00133 0.00000 0.00481 0.00004 2.05067 R13 2.07117 -0.00008 0.00000 0.00007 0.00000 2.07117 R14 2.91576 0.00031 0.00000 -0.00071 -0.00001 2.91575 R15 4.11185 0.00015 0.00000 0.04691 0.00037 4.11222 R16 2.07421 -0.00164 0.00000 -0.00602 -0.00005 2.07416 R17 2.07866 -0.00001 0.00000 0.00003 0.00000 2.07866 R18 6.73928 0.00123 0.00000 0.15379 0.00120 6.74048 R19 2.03681 0.00000 0.00000 0.00019 0.00000 2.03681 R20 2.62153 -0.00046 0.00000 -0.00005 0.00000 2.62153 R21 2.66231 -0.00077 0.00000 -0.00119 -0.00001 2.66230 R22 2.03566 0.00002 0.00000 -0.00015 0.00000 2.03566 R23 2.61788 0.00108 0.00000 0.00387 0.00003 2.61791 R24 2.08485 0.00004 0.00000 0.00026 0.00000 2.08485 R25 2.07937 0.00009 0.00000 0.00019 0.00000 2.07937 R26 2.69200 0.00084 0.00000 0.00465 0.00004 2.69203 R27 2.69170 -0.00053 0.00000 -0.00242 -0.00002 2.69168 A1 2.06837 0.00030 0.00000 -0.00059 0.00000 2.06836 A2 2.09061 -0.00019 0.00000 -0.00012 0.00000 2.09061 A3 2.08999 -0.00007 0.00000 0.00038 0.00000 2.08999 A4 2.12517 -0.00016 0.00000 0.00067 0.00001 2.12518 A5 2.08100 0.00006 0.00000 0.00107 0.00001 2.08101 A6 1.68480 0.00042 0.00000 -0.00464 -0.00004 1.68476 A7 2.02584 0.00006 0.00000 -0.00139 -0.00001 2.02583 A8 1.59108 -0.00013 0.00000 0.00152 0.00001 1.59109 A9 1.73592 -0.00021 0.00000 0.00227 0.00002 1.73594 A10 2.04620 0.00013 0.00000 -0.00208 -0.00002 2.04618 A11 2.08330 0.00000 0.00000 -0.00102 -0.00001 2.08329 A12 1.74045 0.00013 0.00000 0.00065 0.00001 1.74045 A13 2.03712 -0.00004 0.00000 0.00283 0.00002 2.03715 A14 1.67374 -0.00034 0.00000 0.00213 0.00002 1.67376 A15 1.75013 0.00001 0.00000 -0.00213 -0.00002 1.75012 A16 2.05682 -0.00011 0.00000 -0.00054 0.00000 2.05682 A17 2.09275 0.00002 0.00000 0.00015 0.00000 2.09275 A18 2.11333 0.00009 0.00000 0.00040 0.00000 2.11333 A19 1.90626 -0.00097 0.00000 -0.01362 -0.00011 1.90615 A20 1.93303 0.00027 0.00000 0.00138 0.00001 1.93304 A21 1.95473 0.00023 0.00000 -0.00059 0.00000 1.95473 A22 1.89949 0.00020 0.00000 -0.00199 -0.00002 1.89947 A23 1.81800 0.00085 0.00000 0.02199 0.00017 1.81818 A24 1.94791 -0.00058 0.00000 -0.00653 -0.00005 1.94786 A25 3.14157 0.00199 0.00000 0.00349 0.00003 3.14159 A26 1.93343 -0.00021 0.00000 -0.00401 -0.00003 1.93340 A27 1.93489 0.00022 0.00000 0.00446 0.00003 1.93492 A28 1.87724 0.00012 0.00000 -0.00003 0.00000 1.87724 A29 1.90778 0.00003 0.00000 0.00887 0.00007 1.90785 A30 1.93927 0.00002 0.00000 -0.00565 -0.00004 1.93923 A31 1.87029 -0.00016 0.00000 -0.00381 -0.00003 1.87026 A32 1.77070 0.00053 0.00000 -0.02712 -0.00021 1.77049 A33 1.48740 0.00026 0.00000 -0.00292 -0.00002 1.48738 A34 1.88034 -0.00026 0.00000 -0.00257 -0.00002 1.88032 A35 1.93667 -0.00030 0.00000 0.00998 0.00008 1.93675 A36 2.21865 -0.00006 0.00000 0.00076 0.00001 2.21866 A37 2.00330 -0.00006 0.00000 -0.00192 -0.00001 2.00328 A38 1.88082 0.00028 0.00000 -0.00098 -0.00001 1.88081 A39 1.81231 -0.00018 0.00000 -0.00222 -0.00002 1.81230 A40 1.59948 0.00012 0.00000 -0.00187 -0.00001 1.59946 A41 1.75798 0.00002 0.00000 0.00237 0.00002 1.75800 A42 2.23457 -0.00013 0.00000 -0.00203 -0.00002 2.23455 A43 1.91984 0.00002 0.00000 0.00058 0.00000 1.91984 A44 2.01290 0.00013 0.00000 0.00264 0.00002 2.01293 A45 1.92711 0.00012 0.00000 -0.00021 0.00000 1.92710 A46 1.91298 0.00030 0.00000 0.00183 0.00001 1.91299 A47 1.92427 -0.00018 0.00000 -0.00058 0.00000 1.92427 A48 1.89377 -0.00023 0.00000 0.00039 0.00000 1.89377 A49 1.93378 -0.00011 0.00000 -0.00065 -0.00001 1.93378 A50 1.87077 0.00011 0.00000 -0.00074 -0.00001 1.87076 A51 0.64065 0.00028 0.00000 -0.01054 -0.00008 0.64056 A52 1.48868 0.00010 0.00000 -0.01295 -0.00010 1.48858 A53 1.51712 0.00053 0.00000 -0.01420 -0.00011 1.51701 A54 1.86437 -0.00071 0.00000 -0.00335 -0.00003 1.86434 A55 1.86399 0.00029 0.00000 0.00076 0.00001 1.86399 D1 -0.54525 0.00015 0.00000 0.00102 0.00001 -0.54524 D2 2.94786 0.00025 0.00000 0.00013 0.00000 2.94786 D3 1.12059 0.00023 0.00000 0.00000 0.00000 1.12059 D4 2.87497 0.00001 0.00000 0.00227 0.00002 2.87499 D5 0.08490 0.00012 0.00000 0.00139 0.00001 0.08491 D6 -1.74237 0.00009 0.00000 0.00126 0.00001 -1.74236 D7 0.11145 0.00005 0.00000 0.00425 0.00003 0.11148 D8 -2.81749 0.00003 0.00000 0.00415 0.00003 -2.81746 D9 2.97452 0.00017 0.00000 0.00291 0.00002 2.97454 D10 0.04558 0.00015 0.00000 0.00281 0.00002 0.04560 D11 2.22401 0.00035 0.00000 0.00651 0.00005 2.22406 D12 -1.96743 0.00015 0.00000 -0.00376 -0.00003 -1.96746 D13 0.21940 -0.00023 0.00000 -0.01173 -0.00009 0.21931 D14 -1.25867 0.00025 0.00000 0.00782 0.00006 -1.25861 D15 0.83308 0.00004 0.00000 -0.00245 -0.00002 0.83306 D16 3.01991 -0.00034 0.00000 -0.01042 -0.00008 3.01983 D17 0.50630 -0.00005 0.00000 0.01096 0.00009 0.50639 D18 2.59805 -0.00025 0.00000 0.00069 0.00001 2.59805 D19 -1.49831 -0.00063 0.00000 -0.00728 -0.00006 -1.49836 D20 -1.25101 0.00009 0.00000 -0.01650 -0.00013 -1.25114 D21 1.01668 -0.00004 0.00000 -0.01984 -0.00015 1.01652 D22 3.04426 0.00012 0.00000 -0.01725 -0.00013 3.04412 D23 0.88108 -0.00005 0.00000 -0.01604 -0.00013 0.88096 D24 -3.13442 -0.00018 0.00000 -0.01938 -0.00015 -3.13457 D25 -1.10684 -0.00002 0.00000 -0.01679 -0.00013 -1.10697 D26 2.91757 -0.00003 0.00000 -0.01692 -0.00013 2.91744 D27 -1.09793 -0.00017 0.00000 -0.02026 -0.00016 -1.09809 D28 0.92965 -0.00001 0.00000 -0.01767 -0.00014 0.92951 D29 0.61978 -0.00013 0.00000 0.00111 0.00001 0.61979 D30 -2.73709 -0.00012 0.00000 0.00118 0.00001 -2.73709 D31 -3.03766 0.00007 0.00000 0.00137 0.00001 -3.03764 D32 -0.11135 0.00007 0.00000 0.00144 0.00001 -0.11134 D33 -1.15793 0.00016 0.00000 -0.00114 -0.00001 -1.15794 D34 1.76838 0.00017 0.00000 -0.00107 -0.00001 1.76837 D35 -0.89113 0.00020 0.00000 -0.01149 -0.00009 -0.89122 D36 -3.01233 0.00016 0.00000 -0.02303 -0.00018 -3.01251 D37 1.23135 0.00017 0.00000 -0.02088 -0.00016 1.23118 D38 2.75258 0.00000 0.00000 -0.01065 -0.00008 2.75249 D39 0.63138 -0.00004 0.00000 -0.02219 -0.00017 0.63120 D40 -1.40813 -0.00003 0.00000 -0.02003 -0.00016 -1.40828 D41 0.92624 0.00018 0.00000 -0.01004 -0.00008 0.92617 D42 -1.19496 0.00014 0.00000 -0.02159 -0.00017 -1.19512 D43 3.04872 0.00015 0.00000 -0.01943 -0.00015 3.04857 D44 -1.49992 -0.00015 0.00000 -0.01436 -0.00011 -1.50003 D45 0.72576 -0.00016 0.00000 -0.01491 -0.00012 0.72564 D46 2.78080 -0.00015 0.00000 -0.01202 -0.00009 2.78070 D47 2.70664 -0.00022 0.00000 -0.01288 -0.00010 2.70654 D48 -1.35087 -0.00024 0.00000 -0.01343 -0.00010 -1.35097 D49 0.70417 -0.00023 0.00000 -0.01054 -0.00008 0.70409 D50 0.63736 -0.00010 0.00000 -0.01592 -0.00012 0.63723 D51 2.86303 -0.00011 0.00000 -0.01646 -0.00013 2.86290 D52 -1.36511 -0.00010 0.00000 -0.01358 -0.00011 -1.36522 D53 0.24061 -0.00020 0.00000 -0.05332 -0.10187 0.13874 D54 -1.87168 -0.00006 0.00000 -0.04551 -0.10181 -1.97349 D55 2.33167 0.00006 0.00000 -0.04867 -0.10183 2.22984 D56 0.44747 -0.00007 0.00000 0.01547 0.00012 0.44759 D57 2.58454 0.00009 0.00000 0.02440 0.00019 2.58473 D58 -1.63813 -0.00009 0.00000 0.02184 0.00017 -1.63796 D59 -1.61051 0.00046 0.00000 0.01895 0.00015 -1.61036 D60 0.52656 0.00061 0.00000 0.02788 0.00022 0.52678 D61 2.58708 0.00044 0.00000 0.02532 0.00020 2.58728 D62 2.62608 0.00002 0.00000 0.01183 0.00009 2.62618 D63 -1.52003 0.00017 0.00000 0.02076 0.00016 -1.51987 D64 0.54049 0.00000 0.00000 0.01820 0.00014 0.54063 D65 -2.57838 -0.00046 0.00000 0.03945 0.10176 -2.47663 D66 -0.98726 0.00026 0.00000 0.03419 0.10172 -0.88554 D67 1.66423 0.00013 0.00000 -0.00628 -0.00005 1.66418 D68 -0.47197 0.00024 0.00000 -0.01015 -0.00008 -0.47205 D69 -2.57519 0.00030 0.00000 -0.00614 -0.00005 -2.57523 D70 0.34655 -0.00067 0.00000 0.00749 0.00006 0.34661 D71 -1.15883 -0.00014 0.00000 0.01047 0.00008 -1.15875 D72 0.28905 -0.00010 0.00000 0.01670 0.00013 0.28918 D73 -1.51399 -0.00005 0.00000 0.02202 0.00017 -1.51382 D74 2.15784 -0.00015 0.00000 0.01857 0.00014 2.15798 D75 1.99261 0.00001 0.00000 0.01108 0.00009 1.99269 D76 0.18957 0.00005 0.00000 0.01640 0.00013 0.18970 D77 -2.42179 -0.00004 0.00000 0.01295 0.00010 -2.42169 D78 -1.80174 0.00025 0.00000 0.00682 0.00005 -1.80169 D79 2.67840 0.00030 0.00000 0.01214 0.00009 2.67850 D80 0.06704 0.00020 0.00000 0.00869 0.00007 0.06711 D81 -2.22888 0.00010 0.00000 -0.01733 -0.00014 -2.22901 D82 2.40481 -0.00003 0.00000 -0.01800 -0.00014 2.40467 D83 -0.17413 -0.00022 0.00000 -0.01540 -0.00012 -0.17425 D84 1.97257 -0.00036 0.00000 -0.00008 0.00000 1.97257 D85 0.06761 -0.00018 0.00000 0.00114 0.00001 0.06762 D86 -2.61757 -0.00019 0.00000 -0.00036 0.00000 -2.61757 D87 3.06930 0.00000 0.00000 0.01252 0.00010 3.06940 D88 -2.57232 0.00025 0.00000 0.00261 0.00002 -2.57230 D89 0.97245 -0.00030 0.00000 0.01016 0.00008 0.97253 D90 1.61402 -0.00005 0.00000 0.00025 0.00000 1.61402 D91 -1.07684 -0.00022 0.00000 0.01120 0.00009 -1.07675 D92 -0.43527 0.00002 0.00000 0.00128 0.00001 -0.43526 D93 1.91413 0.00010 0.00000 -0.01064 -0.00008 1.91405 D94 -2.26343 0.00029 0.00000 -0.00956 -0.00007 -2.26351 D95 -0.17428 0.00009 0.00000 -0.01053 -0.00008 -0.17437 D96 -1.86656 -0.00021 0.00000 0.01473 0.00011 -1.86645 D97 2.27793 -0.00016 0.00000 0.01585 0.00012 2.27805 D98 0.21460 0.00012 0.00000 0.01617 0.00013 0.21473 Item Value Threshold Converged? Maximum Force 0.001867 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-2.102976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185967 1.168580 0.023612 2 6 0 0.744618 1.749619 0.872056 3 6 0 0.604484 -0.968049 0.764260 4 6 0 -0.212009 -0.237352 -0.085366 5 1 0 -0.689962 1.777747 -0.724622 6 1 0 -0.698366 -0.706454 -0.938224 7 6 0 1.220469 1.052015 2.135611 8 1 0 2.305198 1.021377 2.139738 9 1 0 0.878304 1.588666 3.027900 10 6 0 0.800448 -0.432282 2.169438 11 1 0 1.561601 -1.012754 2.706488 12 1 0 -0.148637 -0.563213 2.709850 13 1 0 0.678125 -2.046986 0.636949 14 1 0 0.901426 2.826472 0.831900 15 6 0 2.679181 -0.315837 -0.030601 16 1 0 2.555969 -1.113419 -0.745032 17 6 0 2.626341 1.047672 -0.280664 18 1 0 2.300091 1.545586 -1.178468 19 6 0 4.386451 0.691092 1.085153 20 1 0 5.382789 0.619319 0.616822 21 1 0 4.480407 0.959938 2.148013 22 8 0 3.621672 1.698583 0.429827 23 8 0 3.681237 -0.537268 0.934621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386886 0.000000 3 C 2.395528 2.723412 0.000000 4 C 1.410390 2.404132 1.386522 0.000000 5 H 1.088554 2.146670 3.381088 2.167421 0.000000 6 H 2.168740 3.375146 2.159699 1.088102 2.493381 7 C 2.540116 1.519756 2.518075 2.940613 3.515305 8 H 3.271935 2.138402 2.956718 3.587732 4.212795 9 H 3.214793 2.165974 3.425761 3.770352 4.071442 10 C 2.853129 2.539096 1.516567 2.479357 3.934608 11 H 3.874280 3.415159 2.165716 3.397263 4.962757 12 H 3.196306 3.086192 2.125184 2.814860 4.191506 13 H 3.385662 3.804459 1.088916 2.142161 4.284171 14 H 2.141112 1.088951 3.806723 3.386464 2.460712 15 C 3.227306 2.970426 2.315502 2.892774 4.026895 16 H 3.649184 3.754058 2.471312 2.977306 4.346875 17 C 2.831304 2.315681 3.040214 3.121805 3.424614 18 H 2.787044 2.581816 3.601060 3.268698 3.033198 19 C 4.718248 3.798531 4.142341 4.835076 5.497825 20 H 5.627134 4.780727 5.037228 5.703396 6.326116 21 H 5.131439 4.025889 4.544743 5.332941 5.971061 22 O 3.865751 2.911291 4.040568 4.325550 4.464215 23 O 4.323786 3.722566 3.111431 4.035801 5.217257 6 7 8 9 10 6 H 0.000000 7 C 4.027729 0.000000 8 H 4.634721 1.085169 0.000000 9 H 4.845989 1.096016 1.773887 0.000000 10 C 3.461095 1.542951 2.092433 2.197100 0.000000 11 H 4.299442 2.169227 2.238712 2.708798 1.097599 12 H 3.692041 2.193892 2.976114 2.405482 1.099978 13 H 2.484537 3.484815 3.784256 4.355994 2.229520 14 H 4.263126 2.224893 2.634271 2.520936 3.524015 15 C 3.519117 2.948106 2.576504 4.027991 2.895404 16 H 3.285367 3.843275 3.597518 4.934656 3.469861 17 C 3.816153 2.795511 2.441756 3.780860 3.395166 18 H 3.757678 3.520272 3.359362 4.440368 4.167657 19 C 5.648234 3.355170 2.356449 4.109379 3.911145 20 H 6.415316 4.451837 3.457238 5.200319 4.951194 21 H 6.254711 3.261262 2.176093 3.760937 3.934569 22 O 5.130155 3.015548 2.261749 3.779965 3.940322 23 O 4.766246 3.166003 2.403157 4.093634 3.136039 11 12 13 14 15 11 H 0.000000 12 H 1.768336 0.000000 13 H 2.476522 2.679932 0.000000 14 H 4.323144 4.014884 4.882465 0.000000 15 C 3.037488 3.945607 2.728869 3.711930 0.000000 16 H 3.593312 4.421971 2.511517 4.554884 1.077836 17 C 3.781813 4.386186 3.770209 2.716112 1.387256 18 H 4.709921 5.055919 4.339711 2.763786 2.219505 19 C 3.675812 4.977945 4.631375 4.095044 2.274551 20 H 4.651005 6.031237 5.407722 5.000041 2.933116 21 H 3.566909 4.905476 5.077624 4.245611 3.101351 22 O 4.096148 4.952722 4.768297 2.972127 2.271160 23 O 2.803294 4.221380 3.374395 4.364934 1.408830 16 17 18 19 20 16 H 0.000000 17 C 2.211538 0.000000 18 H 2.706224 1.077223 0.000000 19 C 3.155392 2.256234 3.194846 0.000000 20 H 3.584402 2.930354 3.685657 1.103257 0.000000 21 H 4.046230 3.056752 4.020229 1.100353 1.809658 22 O 3.228524 1.385340 2.087246 1.424562 2.073960 23 O 2.102240 2.258707 3.272765 1.424378 2.081818 21 22 23 21 H 0.000000 22 O 2.057957 0.000000 23 O 2.086293 2.292900 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 1.981960 -1.130579 -0.326724 2 6 0 0.986995 -1.273037 0.628892 3 6 0 1.415179 1.194072 -0.442091 4 6 0 2.157792 0.130866 -0.932561 5 1 0 2.425746 -2.014593 -0.781172 6 1 0 2.699235 0.210261 -1.873041 7 6 0 0.575626 -0.122899 1.533114 8 1 0 -0.499747 0.010325 1.474672 9 1 0 0.850476 -0.329544 2.573790 10 6 0 1.150135 1.225439 1.050807 11 1 0 0.449632 2.030787 1.306609 12 1 0 2.102533 1.452332 1.552214 13 1 0 1.457439 2.155212 -0.952152 14 1 0 0.717417 -2.271003 0.971245 15 6 0 -0.709218 0.498878 -1.046401 16 1 0 -0.495398 0.967580 -1.993149 17 6 0 -0.798686 -0.860910 -0.786690 18 1 0 -0.518423 -1.679074 -1.428928 19 6 0 -2.524126 0.132468 0.274746 20 1 0 -3.502732 0.124133 -0.234604 21 1 0 -2.656196 0.277481 1.357477 22 8 0 -1.864109 -1.111989 0.062427 23 8 0 -1.691382 1.149529 -0.273866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9624434 1.0078017 0.9371247 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 651.9460062782 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= 1.000000 0.000057 -0.000007 0.000017 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.479955572 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219278 -0.000286155 0.000090419 2 6 -0.002206583 0.000934364 0.001688739 3 6 -0.005427716 -0.001295124 0.001576514 4 6 -0.000012882 0.000159886 0.000165082 5 1 -0.000011059 0.000007168 0.000041085 6 1 0.000016908 0.000020827 -0.000010312 7 6 -0.001371940 -0.008646253 -0.006140742 8 1 0.001512632 0.013224757 0.007738975 9 1 -0.000014107 -0.000402945 0.000142804 10 6 0.000682350 -0.001193290 0.001467588 11 1 -0.002026341 0.000318294 -0.000403633 12 1 0.000052859 -0.000019445 0.000059819 13 1 0.000035491 0.000036029 -0.000176846 14 1 -0.000024565 -0.000025985 0.000183550 15 6 0.005439915 0.001590912 -0.001605096 16 1 0.000254560 -0.000103954 0.000077699 17 6 0.002170219 -0.001501398 -0.001934301 18 1 -0.000347823 -0.000217693 -0.000013911 19 6 0.000516447 -0.000585608 -0.000086416 20 1 0.000096500 -0.000325319 0.000155482 21 1 0.000387356 -0.003767013 -0.002810521 22 8 0.000528340 0.001394040 -0.000022221 23 8 -0.000469838 0.000683905 -0.000183759 ------------------------------------------------------------------- Cartesian Forces: Max 0.013224757 RMS 0.002621268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005154234 RMS 0.000543576 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 39 40 41 42 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 --- -0.00188 0.00270 0.00372 0.00700 0.01344 Eigenvalues --- 0.01400 0.01410 0.01527 0.01594 0.01657 Eigenvalues --- 0.01904 0.02111 0.02308 0.02379 0.02614 Eigenvalues --- 0.03143 0.03314 0.03429 0.03862 0.04288 Eigenvalues --- 0.04404 0.04629 0.04906 0.05190 0.05293 Eigenvalues --- 0.05802 0.05875 0.06399 0.07144 0.07373 Eigenvalues --- 0.08885 0.09257 0.10703 0.11807 0.11961 Eigenvalues --- 0.12311 0.14890 0.16324 0.17821 0.19886 Eigenvalues --- 0.22906 0.24007 0.26407 0.27375 0.29367 Eigenvalues --- 0.30259 0.32000 0.32147 0.32644 0.32957 Eigenvalues --- 0.34432 0.35294 0.35308 0.35460 0.35486 Eigenvalues --- 0.36246 0.38193 0.38355 0.41142 0.41225 Eigenvalues --- 0.435421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D54 D53 D55 D66 1 0.43154 -0.40544 -0.39543 -0.38130 0.35683 R18 A25 R15 D70 A51 1 0.30401 -0.17482 0.11628 0.08428 -0.07167 RFO step: Lambda0=8.142470193D-07 Lambda=-2.72456972D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116274 RMS(Int)= 0.01414129 SLEqS3 Cycle: 75 Max:0.504928E-02 RMS: 227.288 Conv:0.117394E-02 Iteration 2 RMS(Cart)= 0.00127872 RMS(Int)= 0.01296171 New curvilinear step failed, DQL= 7.00D+00 SP=-1.82D-01. ITry= 1 IFail=1 DXMaxC= 1.50D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00104578 RMS(Int)= 0.01272799 SLEqS3 Cycle: 132 Max:0.455960E-02 RMS:0.907934E-03 Conv:0.113406E-02 Iteration 2 RMS(Cart)= 0.00127111 RMS(Int)= 0.01159123 New curvilinear step failed, DQL= 7.00D+00 SP=-2.10D-01. ITry= 2 IFail=1 DXMaxC= 1.41D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00092899 RMS(Int)= 0.01131449 SLEqS3 Cycle: 75 Max:0.401052E-02 RMS: 193.770 Conv:0.100847E-02 Iteration 2 RMS(Cart)= 0.00121805 RMS(Int)= 0.01026173 New curvilinear step failed, DQL= 7.01D+00 SP=-2.35D-01. ITry= 3 IFail=1 DXMaxC= 1.30D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00081235 RMS(Int)= 0.00990081 SLEqS3 Cycle: 117 Max:0.350507E-02 RMS:0.702241E-03 Conv:0.911225E-03 Iteration 2 RMS(Cart)= 0.00115718 RMS(Int)= 0.00893638 New curvilinear step failed, DQL= 7.01D+00 SP=-2.64D-01. ITry= 4 IFail=1 DXMaxC= 1.18D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00069587 RMS(Int)= 0.00848693 SLEqS3 Cycle: 122 Max:0.296918E-02 RMS:0.603294E-03 Conv:0.818507E-03 Iteration 2 RMS(Cart)= 0.00103801 RMS(Int)= 0.00765231 New curvilinear step failed, DQL= 6.99D+00 SP=-2.84D-01. ITry= 5 IFail=1 DXMaxC= 1.04D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00057954 RMS(Int)= 0.00707287 SLEqS3 Cycle: 60 Max:0.347538E-01 RMS: 126.866 Conv:0.667665E-03 Iteration 2 RMS(Cart)= 0.00080828 RMS(Int)= 0.00638028 Iteration 3 RMS(Cart)= 0.00040981 RMS(Int)= 0.00616277 Iteration 4 RMS(Cart)= 0.00016525 RMS(Int)= 0.00600566 Iteration 5 RMS(Cart)= 0.00017642 RMS(Int)= 0.00582976 Iteration 6 RMS(Cart)= 0.00018358 RMS(Int)= 0.00564039 SLEqS3 Cycle: 20 Max:0.241658E-02 RMS: 396.885 Conv:0.211009E-02 Iteration 7 RMS(Cart)= 0.00019686 RMS(Int)= 0.00543292 New curvilinear step failed, DQL= 7.00D+00 SP=-3.98D-01. ITry= 6 IFail=1 DXMaxC= 1.42D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00046335 RMS(Int)= 0.00565863 SLEqS3 Cycle: 58 Max:0.226560E-01 RMS: 107.311 Conv:0.566817E-03 Iteration 2 RMS(Cart)= 0.00569724 RMS(Int)= 0.00177758 SLEqS3 Cycle: 51 Max:0.175470E-02 RMS:0.454767E-03 Conv:0.245154E-03 Iteration 3 RMS(Cart)= 0.00138980 RMS(Int)= 0.00098981 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00098956 Iteration 1 RMS(Cart)= 0.00009940 RMS(Int)= 0.00003680 Iteration 2 RMS(Cart)= 0.00002031 RMS(Int)= 0.00004014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004014 ITry= 7 IFail=0 DXMaxC= 2.98D-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 2.62083 0.00005 0.00000 -0.00014 0.00017 2.62101 R2 2.66525 -0.00008 0.00000 -0.00091 -0.00038 2.66487 R3 2.05707 -0.00002 0.00000 0.00000 0.00004 2.05711 R4 2.87192 -0.00041 0.00000 -0.00156 0.00005 2.87197 R5 2.05782 -0.00004 0.00000 -0.00011 -0.00008 2.05774 R6 4.37600 0.00325 0.00000 0.00000 -0.00007 4.37593 R7 2.62015 -0.00020 0.00000 -0.00001 -0.00008 2.62007 R8 2.86590 0.00028 0.00000 0.00170 0.00090 2.86680 R9 2.05775 -0.00001 0.00000 -0.00012 -0.00001 2.05774 R10 4.37566 0.00515 0.00000 0.00000 0.00005 4.37572 R11 2.05621 -0.00001 0.00000 -0.00003 0.00000 2.05622 R12 2.05067 0.00127 0.00000 0.00484 0.00164 2.05231 R13 2.07117 -0.00008 0.00000 0.00006 -0.00003 2.07114 R14 2.91575 0.00024 0.00000 -0.00061 0.00088 2.91663 R15 4.11222 0.00011 0.00000 0.04484 0.01233 4.12455 R16 2.07416 -0.00153 0.00000 -0.00606 -0.00294 2.07122 R17 2.07866 -0.00001 0.00000 0.00002 0.00002 2.07867 R18 6.74048 0.00136 0.00000 0.15108 0.06100 6.80148 R19 2.03681 0.00000 0.00000 0.00019 0.00006 2.03688 R20 2.62153 -0.00046 0.00000 -0.00004 -0.00011 2.62142 R21 2.66230 -0.00073 0.00000 -0.00122 -0.00072 2.66158 R22 2.03566 0.00002 0.00000 -0.00014 -0.00003 2.03563 R23 2.61791 0.00096 0.00000 0.00387 0.00070 2.61861 R24 2.08485 0.00004 0.00000 0.00023 0.00013 2.08498 R25 2.07937 0.00006 0.00000 0.00021 0.00005 2.07941 R26 2.69203 0.00073 0.00000 0.00464 0.00112 2.69315 R27 2.69168 -0.00051 0.00000 -0.00237 -0.00080 2.69089 A1 2.06836 0.00030 0.00000 -0.00055 -0.00008 2.06829 A2 2.09061 -0.00019 0.00000 -0.00015 -0.00011 2.09050 A3 2.08999 -0.00008 0.00000 0.00036 0.00004 2.09003 A4 2.12518 -0.00020 0.00000 0.00062 0.00053 2.12570 A5 2.08101 0.00007 0.00000 0.00100 0.00027 2.08128 A6 1.68476 0.00038 0.00000 -0.00467 -0.00206 1.68271 A7 2.02583 0.00010 0.00000 -0.00132 -0.00063 2.02521 A8 1.59109 -0.00006 0.00000 0.00170 0.00057 1.59166 A9 1.73594 -0.00024 0.00000 0.00226 0.00107 1.73701 A10 2.04618 0.00009 0.00000 -0.00210 -0.00084 2.04535 A11 2.08329 0.00002 0.00000 -0.00100 -0.00038 2.08291 A12 1.74045 0.00010 0.00000 0.00060 0.00019 1.74064 A13 2.03715 -0.00003 0.00000 0.00278 0.00102 2.03816 A14 1.67376 -0.00029 0.00000 0.00225 0.00088 1.67463 A15 1.75012 0.00002 0.00000 -0.00212 -0.00062 1.74949 A16 2.05682 -0.00011 0.00000 -0.00057 -0.00027 2.05655 A17 2.09275 0.00002 0.00000 0.00015 0.00011 2.09285 A18 2.11333 0.00009 0.00000 0.00042 0.00020 2.11353 A19 1.90615 -0.00056 0.00000 -0.01309 -0.00452 1.90163 A20 1.93304 0.00022 0.00000 0.00143 0.00050 1.93354 A21 1.95473 0.00023 0.00000 -0.00063 -0.00098 1.95374 A22 1.89947 0.00015 0.00000 -0.00186 -0.00122 1.89825 A23 1.81818 0.00048 0.00000 0.02129 0.00920 1.82738 A24 1.94786 -0.00052 0.00000 -0.00651 -0.00266 1.94520 A25 3.14159 0.00113 0.00000 0.00256 0.00000 3.14159 A26 1.93340 -0.00017 0.00000 -0.00394 -0.00149 1.93191 A27 1.93492 0.00022 0.00000 0.00439 0.00200 1.93692 A28 1.87724 0.00007 0.00000 0.00004 -0.00020 1.87704 A29 1.90785 -0.00003 0.00000 0.00864 0.00335 1.91120 A30 1.93923 0.00003 0.00000 -0.00555 -0.00198 1.93725 A31 1.87026 -0.00010 0.00000 -0.00375 -0.00176 1.86849 A32 1.77049 0.00047 0.00000 -0.02688 -0.01212 1.75838 A33 1.48738 0.00028 0.00000 -0.00292 -0.00106 1.48632 A34 1.88032 -0.00029 0.00000 -0.00257 -0.00101 1.87931 A35 1.93675 -0.00028 0.00000 0.01011 0.00386 1.94061 A36 2.21866 -0.00006 0.00000 0.00070 0.00010 2.21875 A37 2.00328 -0.00006 0.00000 -0.00191 -0.00049 2.00279 A38 1.88081 0.00027 0.00000 -0.00100 -0.00047 1.88035 A39 1.81230 -0.00013 0.00000 -0.00219 -0.00095 1.81134 A40 1.59946 0.00011 0.00000 -0.00178 -0.00031 1.59915 A41 1.75800 -0.00006 0.00000 0.00240 0.00010 1.75809 A42 2.23455 -0.00011 0.00000 -0.00207 -0.00097 2.23358 A43 1.91984 0.00004 0.00000 0.00065 0.00065 1.92049 A44 2.01293 0.00011 0.00000 0.00252 0.00097 2.01389 A45 1.92710 0.00013 0.00000 -0.00015 0.00025 1.92735 A46 1.91299 0.00025 0.00000 0.00188 0.00053 1.91352 A47 1.92427 -0.00015 0.00000 -0.00060 -0.00026 1.92400 A48 1.89377 -0.00025 0.00000 0.00025 -0.00030 1.89347 A49 1.93378 -0.00011 0.00000 -0.00065 -0.00044 1.93333 A50 1.87076 0.00014 0.00000 -0.00069 0.00024 1.87100 A51 0.64056 0.00000 0.00000 -0.01063 -0.00433 0.63624 A52 1.48858 0.00027 0.00000 -0.01201 -0.00381 1.48477 A53 1.51701 0.00055 0.00000 -0.01352 -0.00514 1.51187 A54 1.86434 -0.00069 0.00000 -0.00333 -0.00164 1.86270 A55 1.86399 0.00023 0.00000 0.00087 -0.00020 1.86379 D1 -0.54524 0.00010 0.00000 0.00083 0.00041 -0.54484 D2 2.94786 0.00020 0.00000 0.00008 -0.00004 2.94782 D3 1.12059 0.00024 0.00000 0.00000 -0.00013 1.12047 D4 2.87499 -0.00001 0.00000 0.00210 0.00101 2.87600 D5 0.08491 0.00009 0.00000 0.00135 0.00056 0.08547 D6 -1.74236 0.00012 0.00000 0.00127 0.00048 -1.74188 D7 0.11148 0.00006 0.00000 0.00427 0.00198 0.11346 D8 -2.81746 0.00004 0.00000 0.00416 0.00179 -2.81567 D9 2.97454 0.00016 0.00000 0.00291 0.00135 2.97589 D10 0.04560 0.00014 0.00000 0.00281 0.00116 0.04675 D11 2.22406 0.00019 0.00000 0.00622 0.00265 2.22672 D12 -1.96746 0.00015 0.00000 -0.00353 -0.00142 -1.96887 D13 0.21931 -0.00019 0.00000 -0.01147 -0.00527 0.21404 D14 -1.25861 0.00009 0.00000 0.00737 0.00325 -1.25536 D15 0.83306 0.00005 0.00000 -0.00238 -0.00082 0.83224 D16 3.01983 -0.00029 0.00000 -0.01031 -0.00467 3.01516 D17 0.50639 -0.00021 0.00000 0.01060 0.00466 0.51105 D18 2.59805 -0.00024 0.00000 0.00085 0.00060 2.59865 D19 -1.49836 -0.00059 0.00000 -0.00708 -0.00325 -1.50162 D20 -1.25114 0.00006 0.00000 -0.01638 -0.00689 -1.25803 D21 1.01652 -0.00005 0.00000 -0.01972 -0.00825 1.00827 D22 3.04412 0.00008 0.00000 -0.01723 -0.00732 3.03680 D23 0.88096 -0.00012 0.00000 -0.01594 -0.00647 0.87449 D24 -3.13457 -0.00023 0.00000 -0.01928 -0.00783 3.14078 D25 -1.10697 -0.00010 0.00000 -0.01680 -0.00690 -1.11387 D26 2.91744 -0.00006 0.00000 -0.01672 -0.00688 2.91056 D27 -1.09809 -0.00017 0.00000 -0.02006 -0.00825 -1.10634 D28 0.92951 -0.00004 0.00000 -0.01757 -0.00731 0.92220 D29 0.61979 -0.00010 0.00000 0.00114 0.00038 0.62017 D30 -2.73709 -0.00010 0.00000 0.00121 0.00056 -2.73653 D31 -3.03764 0.00006 0.00000 0.00132 0.00026 -3.03738 D32 -0.11134 0.00007 0.00000 0.00139 0.00044 -0.11090 D33 -1.15794 0.00015 0.00000 -0.00121 -0.00051 -1.15845 D34 1.76837 0.00016 0.00000 -0.00114 -0.00033 1.76804 D35 -0.89122 0.00015 0.00000 -0.01143 -0.00515 -0.89638 D36 -3.01251 0.00017 0.00000 -0.02269 -0.00975 -3.02226 D37 1.23118 0.00013 0.00000 -0.02060 -0.00860 1.22258 D38 2.75249 -0.00002 0.00000 -0.01053 -0.00464 2.74785 D39 0.63120 -0.00001 0.00000 -0.02178 -0.00923 0.62197 D40 -1.40828 -0.00004 0.00000 -0.01970 -0.00809 -1.41637 D41 0.92617 0.00013 0.00000 -0.00999 -0.00465 0.92152 D42 -1.19512 0.00014 0.00000 -0.02125 -0.00924 -1.20437 D43 3.04857 0.00011 0.00000 -0.01916 -0.00810 3.04048 D44 -1.50003 -0.00016 0.00000 -0.01413 -0.00596 -1.50599 D45 0.72564 -0.00017 0.00000 -0.01474 -0.00635 0.71929 D46 2.78070 -0.00018 0.00000 -0.01181 -0.00535 2.77535 D47 2.70654 -0.00020 0.00000 -0.01265 -0.00535 2.70119 D48 -1.35097 -0.00021 0.00000 -0.01327 -0.00575 -1.35672 D49 0.70409 -0.00022 0.00000 -0.01034 -0.00475 0.69934 D50 0.63723 -0.00010 0.00000 -0.01568 -0.00650 0.63073 D51 2.86290 -0.00011 0.00000 -0.01629 -0.00690 2.85600 D52 -1.36522 -0.00012 0.00000 -0.01336 -0.00590 -1.37112 D53 0.13874 -0.00012 0.00000 0.03881 0.02046 0.15920 D54 -1.97349 -0.00014 0.00000 0.04616 0.02332 -1.95017 D55 2.22984 0.00013 0.00000 0.04328 0.02210 2.25193 D56 0.44759 -0.00005 0.00000 0.01527 0.00687 0.45446 D57 2.58473 0.00008 0.00000 0.02400 0.01065 2.59538 D58 -1.63796 -0.00005 0.00000 0.02144 0.00938 -1.62858 D59 -1.61036 0.00021 0.00000 0.01856 0.00729 -1.60307 D60 0.52678 0.00035 0.00000 0.02729 0.01108 0.53785 D61 2.58728 0.00022 0.00000 0.02473 0.00980 2.59708 D62 2.62618 0.00001 0.00000 0.01167 0.00475 2.63092 D63 -1.51987 0.00015 0.00000 0.02041 0.00853 -1.51134 D64 0.54063 0.00002 0.00000 0.01785 0.00726 0.54788 D65 -2.47663 -0.00035 0.00000 -0.05223 -0.02540 -2.50203 D66 -0.88554 0.00022 0.00000 -0.05759 -0.02843 -0.91397 D67 1.66418 0.00008 0.00000 -0.00625 -0.00204 1.66214 D68 -0.47205 0.00018 0.00000 -0.01001 -0.00375 -0.47580 D69 -2.57523 0.00022 0.00000 -0.00602 -0.00223 -2.57746 D70 0.34661 -0.00042 0.00000 0.00759 0.00363 0.35024 D71 -1.15875 -0.00012 0.00000 0.00993 0.00324 -1.15551 D72 0.28918 -0.00006 0.00000 0.01658 0.00718 0.29636 D73 -1.51382 -0.00006 0.00000 0.02177 0.00884 -1.50498 D74 2.15798 -0.00018 0.00000 0.01853 0.00710 2.16508 D75 1.99269 0.00004 0.00000 0.01094 0.00501 1.99770 D76 0.18970 0.00005 0.00000 0.01612 0.00667 0.19636 D77 -2.42169 -0.00007 0.00000 0.01288 0.00492 -2.41677 D78 -1.80169 0.00028 0.00000 0.00656 0.00342 -1.79827 D79 2.67850 0.00029 0.00000 0.01175 0.00507 2.68357 D80 0.06711 0.00017 0.00000 0.00850 0.00333 0.07044 D81 -2.22901 0.00017 0.00000 -0.01663 -0.00642 -2.23543 D82 2.40467 0.00000 0.00000 -0.01737 -0.00686 2.39781 D83 -0.17425 -0.00019 0.00000 -0.01465 -0.00574 -0.17999 D84 1.97257 -0.00032 0.00000 -0.00046 -0.00045 1.97212 D85 0.06762 -0.00016 0.00000 0.00069 0.00035 0.06797 D86 -2.61757 -0.00019 0.00000 -0.00065 -0.00051 -2.61809 D87 3.06940 0.00018 0.00000 0.01271 0.00533 3.07472 D88 -2.57230 0.00015 0.00000 0.00268 0.00125 -2.57105 D89 0.97253 -0.00005 0.00000 0.01034 0.00471 0.97725 D90 1.61402 -0.00008 0.00000 0.00031 0.00063 1.61466 D91 -1.07675 0.00000 0.00000 0.01140 0.00486 -1.07189 D92 -0.43526 -0.00003 0.00000 0.00137 0.00078 -0.43448 D93 1.91405 0.00012 0.00000 -0.00969 -0.00380 1.91025 D94 -2.26351 0.00027 0.00000 -0.00860 -0.00336 -2.26687 D95 -0.17437 0.00008 0.00000 -0.00962 -0.00392 -0.17828 D96 -1.86645 -0.00020 0.00000 0.01364 0.00544 -1.86101 D97 2.27805 -0.00018 0.00000 0.01468 0.00560 2.28365 D98 0.21473 0.00011 0.00000 0.01516 0.00607 0.22079 Item Value Threshold Converged? Maximum Force 0.001651 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.029828 0.001800 NO RMS Displacement 0.005390 0.001200 NO Predicted change in Energy=-8.662508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184191 1.169207 0.024832 2 6 0 0.746058 1.748087 0.875267 3 6 0 0.603527 -0.968798 0.763107 4 6 0 -0.210512 -0.236277 -0.087233 5 1 0 -0.687020 1.780203 -0.722726 6 1 0 -0.694922 -0.703446 -0.942258 7 6 0 1.221706 1.047887 2.137491 8 1 0 2.307438 1.022181 2.138856 9 1 0 0.880645 1.582983 3.031113 10 6 0 0.794766 -0.434944 2.170179 11 1 0 1.545817 -1.020098 2.713159 12 1 0 -0.158803 -0.558854 2.704336 13 1 0 0.677191 -2.047444 0.633406 14 1 0 0.903454 2.824908 0.837822 15 6 0 2.680689 -0.316629 -0.025408 16 1 0 2.560567 -1.117282 -0.736976 17 6 0 2.625547 1.045744 -0.280780 18 1 0 2.294604 1.538778 -1.179542 19 6 0 4.389705 0.696201 1.080636 20 1 0 5.383497 0.620339 0.607404 21 1 0 4.489440 0.970522 2.141595 22 8 0 3.622113 1.701614 0.424118 23 8 0 3.682556 -0.531828 0.940864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386977 0.000000 3 C 2.395123 2.722932 0.000000 4 C 1.410190 2.403983 1.386479 0.000000 5 H 1.088576 2.146701 3.380860 2.167280 0.000000 6 H 2.168626 3.374883 2.159780 1.088103 2.493345 7 C 2.540589 1.519780 2.517557 2.941041 3.515731 8 H 3.270921 2.135767 2.959728 3.588768 4.210703 9 H 3.216024 2.166344 3.425235 3.771527 4.072809 10 C 2.852046 2.538660 1.517044 2.479105 3.933378 11 H 3.874672 3.417647 2.166389 3.397243 4.963119 12 H 3.188507 3.079975 2.125457 2.810621 4.182697 13 H 3.385141 3.803852 1.088910 2.141883 4.283812 14 H 2.141325 1.088907 3.806277 3.386370 2.460961 15 C 3.227657 2.969354 2.315531 2.892978 4.027955 16 H 3.652681 3.755278 2.470284 2.979466 4.352292 17 C 2.829006 2.315645 3.039185 3.118376 3.421674 18 H 2.780562 2.581481 3.594657 3.258767 3.026062 19 C 4.717942 3.798000 4.148275 4.836882 5.495481 20 H 5.624927 4.780106 5.039615 5.701689 6.321844 21 H 5.134490 4.027543 4.556480 5.339811 5.971236 22 O 3.864044 2.911595 4.044487 4.325033 4.459827 23 O 4.322542 3.718244 3.114958 4.037365 5.215958 6 7 8 9 10 6 H 0.000000 7 C 4.028087 0.000000 8 H 4.635214 1.086037 0.000000 9 H 4.847458 1.095998 1.773798 0.000000 10 C 3.461001 1.543416 2.100564 2.195590 0.000000 11 H 4.299215 2.170945 2.254062 2.705473 1.096043 12 H 3.688628 2.192883 2.983586 2.403062 1.099987 13 H 2.484299 3.484227 3.787701 4.355501 2.230616 14 H 4.262954 2.224461 2.629388 2.520600 3.523297 15 C 3.519231 2.944261 2.572113 4.023805 2.896775 16 H 3.288101 3.839670 3.593297 4.930727 3.469177 17 C 3.810871 2.796214 2.440570 3.781791 3.398734 18 H 3.744480 3.520624 3.358392 4.441942 4.167220 19 C 5.648410 3.358101 2.358374 4.111477 3.923032 20 H 6.411009 4.454714 3.459619 5.203531 4.961083 21 H 6.260186 3.268653 2.182616 3.766929 3.953071 22 O 5.127190 3.020755 2.265022 3.784989 3.950632 23 O 4.768429 3.159620 2.396055 4.085618 3.140053 11 12 13 14 15 11 H 0.000000 12 H 1.765942 0.000000 13 H 2.476958 2.683940 0.000000 14 H 4.325921 4.007757 4.881884 0.000000 15 C 3.046728 3.946250 2.728325 3.711197 0.000000 16 H 3.597581 4.421475 2.508037 4.557069 1.077870 17 C 3.794363 4.386144 3.768240 2.717039 1.387197 18 H 4.718225 5.050126 4.331719 2.767523 2.218923 19 C 3.701150 4.990039 4.637926 4.091979 2.273740 20 H 4.674723 6.041914 5.409904 4.998400 2.929767 21 H 3.599190 4.925630 5.090775 4.242389 3.102296 22 O 4.118061 4.960286 4.771980 2.970529 2.271928 23 O 2.818704 4.226891 3.379917 4.359094 1.408450 16 17 18 19 20 16 H 0.000000 17 C 2.211565 0.000000 18 H 2.705782 1.077209 0.000000 19 C 3.152488 2.255634 3.194962 0.000000 20 H 3.577097 2.928503 3.684829 1.103326 0.000000 21 H 4.045448 3.057393 4.021215 1.100379 1.809892 22 O 3.228187 1.385709 2.088186 1.425155 2.074904 23 O 2.101610 2.257967 3.272605 1.423956 2.081319 21 22 23 21 H 0.000000 22 O 2.058271 0.000000 23 O 2.085634 2.293238 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 1.977565 -1.137247 -0.319586 2 6 0 0.983251 -1.268472 0.638446 3 6 0 1.419351 1.188147 -0.452057 4 6 0 2.156477 0.118302 -0.936206 5 1 0 2.417594 -2.026555 -0.767362 6 1 0 2.695547 0.187983 -1.878818 7 6 0 0.575638 -0.109706 1.533345 8 1 0 -0.500939 0.020319 1.473731 9 1 0 0.849524 -0.308372 2.575807 10 6 0 1.159973 1.231667 1.042015 11 1 0 0.472078 2.045881 1.297289 12 1 0 2.116913 1.450159 1.538502 13 1 0 1.463706 2.144768 -0.970356 14 1 0 0.710769 -2.262486 0.989741 15 6 0 -0.709536 0.496991 -1.045205 16 1 0 -0.497769 0.963328 -1.993618 17 6 0 -0.799781 -0.862024 -0.782050 18 1 0 -0.516638 -1.681242 -1.421652 19 6 0 -2.527016 0.134607 0.272117 20 1 0 -3.502866 0.127177 -0.242655 21 1 0 -2.664541 0.281629 1.353924 22 8 0 -1.867139 -1.111593 0.065684 23 8 0 -1.690224 1.149570 -0.273115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9632209 1.0070689 0.9363925 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 651.8779518929 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= 0.999995 0.003047 -0.000314 0.001004 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.480042596 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182267 -0.000118233 0.000107602 2 6 -0.002503825 0.000907579 0.001759196 3 6 -0.005372691 -0.001458613 0.001819614 4 6 -0.000032107 0.000100212 0.000122182 5 1 0.000003582 0.000007017 0.000040065 6 1 0.000015986 0.000015082 -0.000003976 7 6 -0.001185686 -0.008333863 -0.006092603 8 1 0.000903783 0.012223166 0.008056474 9 1 -0.000034541 -0.000223502 0.000089922 10 6 0.000421052 -0.000347134 0.000737539 11 1 -0.001030928 0.000024763 -0.000138414 12 1 0.000014973 0.000074718 0.000009037 13 1 0.000043284 0.000035610 -0.000115188 14 1 0.000004438 0.000000230 0.000101516 15 6 0.005340082 0.001582760 -0.001854722 16 1 0.000162376 -0.000075585 0.000049284 17 6 0.002234670 -0.001310630 -0.002039679 18 1 -0.000234102 -0.000139795 -0.000000078 19 6 0.000542372 -0.000387579 0.000125419 20 1 0.000059259 -0.000206607 0.000116033 21 1 0.000380198 -0.003755115 -0.002855196 22 8 0.000334971 0.000871114 0.000017171 23 8 -0.000249413 0.000514406 -0.000051197 ------------------------------------------------------------------- Cartesian Forces: Max 0.012223166 RMS 0.002523122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005094920 RMS 0.000508414 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 39 40 41 42 43 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 --- -0.00184 0.00242 0.00371 0.00706 0.01333 Eigenvalues --- 0.01399 0.01408 0.01527 0.01594 0.01657 Eigenvalues --- 0.01904 0.02111 0.02305 0.02377 0.02615 Eigenvalues --- 0.03132 0.03311 0.03428 0.03861 0.04291 Eigenvalues --- 0.04402 0.04629 0.04904 0.05193 0.05294 Eigenvalues --- 0.05802 0.05873 0.06408 0.07142 0.07376 Eigenvalues --- 0.08882 0.09255 0.10698 0.11807 0.11956 Eigenvalues --- 0.12310 0.14877 0.16318 0.17805 0.19883 Eigenvalues --- 0.22882 0.23993 0.26399 0.27372 0.29334 Eigenvalues --- 0.30242 0.32004 0.32143 0.32644 0.32955 Eigenvalues --- 0.34430 0.35293 0.35307 0.35458 0.35485 Eigenvalues --- 0.36225 0.38192 0.38354 0.41136 0.41219 Eigenvalues --- 0.435341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D54 D53 D55 D66 1 0.43086 -0.40712 -0.39565 -0.38307 0.35972 R18 A25 R15 D70 A51 1 0.30251 -0.17294 0.12060 0.08163 -0.07176 RFO step: Lambda0=3.868236267D-08 Lambda=-1.23123615D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 4.16D-01 SP=-4.03D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.56D-01 SP=-1.97D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 3.03D-01 SP=-4.99D-04. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00066256 RMS(Int)= 0.00886003 New curvilinear step failed, DQL= 2.22D-01 SP=-1.12D-01. ITry= 4 IFail=1 DXMaxC= 3.65D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00056808 RMS(Int)= 0.00757911 New curvilinear step failed, DQL= 1.80D-01 SP=-8.78D-02. ITry= 5 IFail=1 DXMaxC= 3.13D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00047339 RMS(Int)= 0.00630051 New curvilinear step failed, DQL= 1.35D-01 SP=-2.28D-03. ITry= 6 IFail=1 DXMaxC= 2.61D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00037853 RMS(Int)= 0.00502412 Iteration 2 RMS(Cart)= 0.00003733 RMS(Int)= 0.00497492 Iteration 3 RMS(Cart)= 0.00002144 RMS(Int)= 0.00494614 Iteration 4 RMS(Cart)= 0.00005644 RMS(Int)= 0.00487509 Iteration 5 RMS(Cart)= 0.00003171 RMS(Int)= 0.00483256 Iteration 6 RMS(Cart)= 0.00007706 RMS(Int)= 0.00473688 Iteration 7 RMS(Cart)= 0.00008071 RMS(Int)= 0.00463415 Iteration 8 RMS(Cart)= 0.00012464 RMS(Int)= 0.00448225 Iteration 9 RMS(Cart)= 0.00018499 RMS(Int)= 0.00426527 Iteration 10 RMS(Cart)= 0.00032502 RMS(Int)= 0.00392088 Iteration 11 RMS(Cart)= 0.00050746 RMS(Int)= 0.00341138 Iteration 12 RMS(Cart)= 0.00048969 RMS(Int)= 0.00285964 Iteration 13 RMS(Cart)= 0.00119073 RMS(Int)= 0.00213852 Iteration 14 RMS(Cart)= 0.00036904 RMS(Int)= 0.00026363 Iteration 15 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026350 Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000705 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000723 ITry= 7 IFail=0 DXMaxC= 2.03D-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 2.62101 0.00001 0.00000 -0.00023 -0.00006 2.62095 R2 2.66487 0.00004 0.00000 -0.00048 -0.00018 2.66469 R3 2.05711 -0.00003 0.00000 -0.00003 -0.00001 2.05710 R4 2.87197 -0.00031 0.00000 -0.00176 -0.00068 2.87129 R5 2.05774 0.00000 0.00000 -0.00001 -0.00001 2.05773 R6 4.37593 0.00336 0.00000 0.00000 0.00007 4.37600 R7 2.62007 -0.00011 0.00000 0.00013 0.00006 2.62013 R8 2.86680 0.00014 0.00000 0.00089 0.00035 2.86715 R9 2.05774 -0.00002 0.00000 -0.00013 -0.00005 2.05769 R10 4.37572 0.00509 0.00000 0.00000 -0.00005 4.37566 R11 2.05622 -0.00001 0.00000 -0.00003 0.00000 2.05621 R12 2.05231 0.00104 0.00000 0.00335 0.00145 2.05377 R13 2.07114 -0.00003 0.00000 0.00009 0.00004 2.07117 R14 2.91663 -0.00007 0.00000 -0.00196 -0.00078 2.91585 R15 4.12455 0.00042 0.00000 0.05071 0.02019 4.14474 R16 2.07122 -0.00063 0.00000 -0.00333 -0.00129 2.06993 R17 2.07867 -0.00002 0.00000 -0.00003 0.00000 2.07867 R18 6.80148 0.00093 0.00000 0.11452 0.04585 6.84734 R19 2.03688 0.00001 0.00000 0.00015 0.00006 2.03694 R20 2.62142 -0.00043 0.00000 0.00008 0.00002 2.62145 R21 2.66158 -0.00044 0.00000 -0.00036 -0.00011 2.66147 R22 2.03563 0.00001 0.00000 -0.00012 -0.00004 2.03559 R23 2.61861 0.00072 0.00000 0.00359 0.00142 2.62003 R24 2.08498 0.00002 0.00000 0.00026 0.00009 2.08508 R25 2.07941 -0.00004 0.00000 0.00005 0.00011 2.07952 R26 2.69315 0.00059 0.00000 0.00357 0.00143 2.69458 R27 2.69089 -0.00046 0.00000 -0.00163 -0.00061 2.69028 A1 2.06829 0.00024 0.00000 -0.00044 -0.00018 2.06811 A2 2.09050 -0.00016 0.00000 -0.00009 -0.00002 2.09047 A3 2.09003 -0.00005 0.00000 0.00031 0.00011 2.09014 A4 2.12570 -0.00017 0.00000 0.00023 0.00009 2.12579 A5 2.08128 0.00006 0.00000 0.00058 0.00023 2.08151 A6 1.68271 0.00038 0.00000 -0.00331 -0.00133 1.68138 A7 2.02521 0.00009 0.00000 -0.00061 -0.00024 2.02497 A8 1.59166 -0.00007 0.00000 0.00149 0.00058 1.59225 A9 1.73701 -0.00024 0.00000 0.00134 0.00056 1.73757 A10 2.04535 0.00001 0.00000 -0.00181 -0.00075 2.04460 A11 2.08291 0.00004 0.00000 -0.00047 -0.00019 2.08272 A12 1.74064 0.00011 0.00000 -0.00008 -0.00001 1.74063 A13 2.03816 0.00003 0.00000 0.00210 0.00085 2.03901 A14 1.67463 -0.00029 0.00000 0.00234 0.00095 1.67558 A15 1.74949 0.00001 0.00000 -0.00181 -0.00072 1.74877 A16 2.05655 -0.00011 0.00000 -0.00050 -0.00020 2.05634 A17 2.09285 0.00004 0.00000 0.00009 0.00004 2.09289 A18 2.11353 0.00007 0.00000 0.00037 0.00015 2.11368 A19 1.90163 -0.00036 0.00000 -0.00915 -0.00341 1.89822 A20 1.93354 0.00012 0.00000 0.00115 0.00042 1.93396 A21 1.95374 0.00017 0.00000 -0.00014 -0.00009 1.95365 A22 1.89825 0.00009 0.00000 -0.00036 -0.00021 1.89804 A23 1.82738 0.00035 0.00000 0.01266 0.00493 1.83231 A24 1.94520 -0.00036 0.00000 -0.00385 -0.00152 1.94368 A25 3.14159 0.00082 0.00000 0.00074 -0.00006 3.14153 A26 1.93191 0.00002 0.00000 -0.00239 -0.00093 1.93098 A27 1.93692 0.00013 0.00000 0.00311 0.00126 1.93818 A28 1.87704 -0.00002 0.00000 -0.00029 -0.00016 1.87688 A29 1.91120 -0.00006 0.00000 0.00588 0.00231 1.91351 A30 1.93725 -0.00006 0.00000 -0.00404 -0.00159 1.93566 A31 1.86849 -0.00001 0.00000 -0.00242 -0.00095 1.86754 A32 1.75838 0.00038 0.00000 -0.01674 -0.00670 1.75168 A33 1.48632 0.00033 0.00000 -0.00191 -0.00077 1.48555 A34 1.87931 -0.00033 0.00000 -0.00187 -0.00074 1.87857 A35 1.94061 -0.00031 0.00000 0.00638 0.00256 1.94317 A36 2.21875 -0.00005 0.00000 0.00071 0.00028 2.21903 A37 2.00279 -0.00005 0.00000 -0.00120 -0.00047 2.00233 A38 1.88035 0.00027 0.00000 -0.00069 -0.00029 1.88005 A39 1.81134 -0.00009 0.00000 -0.00122 -0.00050 1.81085 A40 1.59915 0.00010 0.00000 -0.00173 -0.00068 1.59847 A41 1.75809 -0.00008 0.00000 0.00206 0.00080 1.75889 A42 2.23358 -0.00004 0.00000 -0.00108 -0.00043 2.23315 A43 1.92049 -0.00006 0.00000 -0.00010 -0.00003 1.92046 A44 2.01389 0.00014 0.00000 0.00187 0.00075 2.01464 A45 1.92735 0.00011 0.00000 -0.00008 -0.00004 1.92731 A46 1.91352 0.00019 0.00000 0.00125 0.00047 1.91399 A47 1.92400 -0.00010 0.00000 -0.00047 -0.00017 1.92383 A48 1.89347 -0.00015 0.00000 0.00058 0.00027 1.89375 A49 1.93333 -0.00011 0.00000 -0.00012 -0.00003 1.93330 A50 1.87100 0.00006 0.00000 -0.00115 -0.00049 1.87051 A51 0.63624 0.00001 0.00000 -0.00909 -0.00373 0.63251 A52 1.48477 0.00033 0.00000 -0.01248 -0.00496 1.47981 A53 1.51187 0.00057 0.00000 -0.01194 -0.00482 1.50705 A54 1.86270 -0.00043 0.00000 -0.00224 -0.00088 1.86182 A55 1.86379 0.00015 0.00000 0.00048 0.00019 1.86398 D1 -0.54484 0.00011 0.00000 0.00050 0.00019 -0.54465 D2 2.94782 0.00019 0.00000 -0.00006 -0.00004 2.94778 D3 1.12047 0.00023 0.00000 0.00022 0.00006 1.12052 D4 2.87600 -0.00002 0.00000 0.00133 0.00053 2.87652 D5 0.08547 0.00007 0.00000 0.00077 0.00030 0.08577 D6 -1.74188 0.00011 0.00000 0.00104 0.00040 -1.74149 D7 0.11346 0.00002 0.00000 0.00273 0.00110 0.11456 D8 -2.81567 -0.00001 0.00000 0.00292 0.00116 -2.81451 D9 2.97589 0.00013 0.00000 0.00184 0.00074 2.97662 D10 0.04675 0.00010 0.00000 0.00203 0.00080 0.04756 D11 2.22672 0.00018 0.00000 0.00222 0.00085 2.22756 D12 -1.96887 0.00013 0.00000 -0.00330 -0.00130 -1.97018 D13 0.21404 -0.00012 0.00000 -0.00758 -0.00304 0.21100 D14 -1.25536 0.00010 0.00000 0.00299 0.00115 -1.25421 D15 0.83224 0.00005 0.00000 -0.00253 -0.00099 0.83124 D16 3.01516 -0.00021 0.00000 -0.00681 -0.00273 3.01242 D17 0.51105 -0.00020 0.00000 0.00516 0.00204 0.51309 D18 2.59865 -0.00025 0.00000 -0.00035 -0.00011 2.59854 D19 -1.50162 -0.00051 0.00000 -0.00463 -0.00185 -1.50346 D20 -1.25803 0.00002 0.00000 -0.01026 -0.00410 -1.26213 D21 1.00827 -0.00001 0.00000 -0.01229 -0.00492 1.00335 D22 3.03680 0.00015 0.00000 -0.01050 -0.00420 3.03260 D23 0.87449 -0.00013 0.00000 -0.01012 -0.00406 0.87043 D24 3.14078 -0.00016 0.00000 -0.01215 -0.00487 3.13592 D25 -1.11387 0.00000 0.00000 -0.01036 -0.00415 -1.11802 D26 2.91056 -0.00008 0.00000 -0.01031 -0.00412 2.90643 D27 -1.10634 -0.00011 0.00000 -0.01233 -0.00493 -1.11127 D28 0.92220 0.00004 0.00000 -0.01054 -0.00422 0.91798 D29 0.62017 -0.00015 0.00000 0.00080 0.00033 0.62050 D30 -2.73653 -0.00013 0.00000 0.00057 0.00025 -2.73628 D31 -3.03738 0.00002 0.00000 0.00104 0.00040 -3.03699 D32 -0.11090 0.00004 0.00000 0.00081 0.00031 -0.11058 D33 -1.15845 0.00012 0.00000 -0.00136 -0.00055 -1.15900 D34 1.76804 0.00014 0.00000 -0.00159 -0.00063 1.76741 D35 -0.89638 0.00017 0.00000 -0.00784 -0.00318 -0.89956 D36 -3.02226 0.00015 0.00000 -0.01579 -0.00634 -3.02860 D37 1.22258 0.00010 0.00000 -0.01441 -0.00579 1.21679 D38 2.74785 0.00000 0.00000 -0.00734 -0.00295 2.74490 D39 0.62197 -0.00002 0.00000 -0.01529 -0.00611 0.61586 D40 -1.41637 -0.00007 0.00000 -0.01391 -0.00557 -1.42194 D41 0.92152 0.00014 0.00000 -0.00705 -0.00284 0.91867 D42 -1.20437 0.00012 0.00000 -0.01501 -0.00601 -1.21037 D43 3.04048 0.00007 0.00000 -0.01363 -0.00546 3.03502 D44 -1.50599 -0.00014 0.00000 -0.00831 -0.00333 -1.50932 D45 0.71929 -0.00013 0.00000 -0.00846 -0.00340 0.71589 D46 2.77535 -0.00019 0.00000 -0.00682 -0.00275 2.77260 D47 2.70119 -0.00011 0.00000 -0.00701 -0.00279 2.69839 D48 -1.35672 -0.00009 0.00000 -0.00716 -0.00286 -1.35958 D49 0.69934 -0.00015 0.00000 -0.00552 -0.00221 0.69713 D50 0.63073 -0.00006 0.00000 -0.00941 -0.00377 0.62696 D51 2.85600 -0.00005 0.00000 -0.00956 -0.00383 2.85217 D52 -1.37112 -0.00010 0.00000 -0.00792 -0.00318 -1.37430 D53 0.15920 -0.00011 0.00000 0.02540 0.00865 0.16785 D54 -1.95017 -0.00009 0.00000 0.02972 0.01030 -1.93986 D55 2.25193 0.00010 0.00000 0.02759 0.00953 2.26146 D56 0.45446 -0.00006 0.00000 0.01040 0.00420 0.45866 D57 2.59538 0.00008 0.00000 0.01670 0.00674 2.60212 D58 -1.62858 -0.00001 0.00000 0.01494 0.00604 -1.62254 D59 -1.60307 0.00007 0.00000 0.01386 0.00538 -1.59769 D60 0.53785 0.00021 0.00000 0.02016 0.00791 0.54577 D61 2.59708 0.00013 0.00000 0.01840 0.00722 2.60430 D62 2.63092 -0.00005 0.00000 0.00888 0.00353 2.63445 D63 -1.51134 0.00008 0.00000 0.01518 0.00607 -1.50527 D64 0.54788 0.00000 0.00000 0.01342 0.00537 0.55326 D65 -2.50203 -0.00030 0.00000 -0.03432 -0.01209 -2.51412 D66 -0.91397 0.00020 0.00000 -0.03655 -0.01308 -0.92705 D67 1.66214 0.00018 0.00000 -0.00654 -0.00259 1.65955 D68 -0.47580 0.00011 0.00000 -0.00960 -0.00384 -0.47964 D69 -2.57746 0.00022 0.00000 -0.00663 -0.00266 -2.58013 D70 0.35024 -0.00033 0.00000 0.00694 0.00291 0.35315 D71 -1.15551 -0.00013 0.00000 0.01206 0.00483 -1.15068 D72 0.29636 -0.00011 0.00000 0.00995 0.00399 0.30036 D73 -1.50498 -0.00014 0.00000 0.01378 0.00552 -1.49945 D74 2.16508 -0.00026 0.00000 0.01168 0.00465 2.16973 D75 1.99770 0.00004 0.00000 0.00622 0.00250 2.00020 D76 0.19636 0.00001 0.00000 0.01006 0.00403 0.20039 D77 -2.41677 -0.00012 0.00000 0.00795 0.00316 -2.41361 D78 -1.79827 0.00030 0.00000 0.00379 0.00152 -1.79675 D79 2.68357 0.00027 0.00000 0.00763 0.00305 2.68663 D80 0.07044 0.00014 0.00000 0.00552 0.00218 0.07262 D81 -2.23543 0.00026 0.00000 -0.01402 -0.00559 -2.24101 D82 2.39781 0.00006 0.00000 -0.01440 -0.00575 2.39206 D83 -0.17999 -0.00015 0.00000 -0.01309 -0.00521 -0.18520 D84 1.97212 -0.00030 0.00000 0.00348 0.00139 1.97350 D85 0.06797 -0.00014 0.00000 0.00394 0.00159 0.06956 D86 -2.61809 -0.00020 0.00000 0.00302 0.00120 -2.61689 D87 3.07472 0.00011 0.00000 0.00818 0.00333 3.07806 D88 -2.57105 0.00008 0.00000 -0.00038 -0.00018 -2.57123 D89 0.97725 -0.00010 0.00000 0.00633 0.00261 0.97986 D90 1.61466 -0.00012 0.00000 -0.00223 -0.00090 1.61376 D91 -1.07189 -0.00002 0.00000 0.00745 0.00306 -1.06884 D92 -0.43448 -0.00004 0.00000 -0.00111 -0.00045 -0.43493 D93 1.91025 0.00010 0.00000 -0.01238 -0.00496 1.90529 D94 -2.26687 0.00025 0.00000 -0.01136 -0.00457 -2.27143 D95 -0.17828 0.00007 0.00000 -0.01184 -0.00473 -0.18301 D96 -1.86101 -0.00015 0.00000 0.01491 0.00599 -1.85502 D97 2.28365 -0.00014 0.00000 0.01542 0.00619 2.28984 D98 0.22079 0.00006 0.00000 0.01547 0.00617 0.22696 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.020307 0.001800 NO RMS Displacement 0.003868 0.001200 NO Predicted change in Energy=-3.922446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183332 1.169379 0.025347 2 6 0 0.746093 1.747072 0.877439 3 6 0 0.603132 -0.969189 0.762670 4 6 0 -0.209334 -0.235867 -0.088537 5 1 0 -0.685227 1.781366 -0.722022 6 1 0 -0.691911 -0.702018 -0.945151 7 6 0 1.220726 1.045283 2.138728 8 1 0 2.307290 1.022296 2.138113 9 1 0 0.880157 1.579442 3.033121 10 6 0 0.790384 -0.436145 2.170785 11 1 0 1.535071 -1.024010 2.718203 12 1 0 -0.166307 -0.555587 2.700357 13 1 0 0.677436 -2.047591 0.631534 14 1 0 0.903702 2.823918 0.841803 15 6 0 2.681724 -0.316681 -0.021702 16 1 0 2.563570 -1.119226 -0.731517 17 6 0 2.624902 1.045084 -0.280001 18 1 0 2.290960 1.535426 -1.179101 19 6 0 4.393593 0.698832 1.077149 20 1 0 5.384502 0.619725 0.598320 21 1 0 4.500099 0.975983 2.136772 22 8 0 3.622872 1.703701 0.421823 23 8 0 3.683767 -0.528137 0.945131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386946 0.000000 3 C 2.394921 2.722441 0.000000 4 C 1.410093 2.403746 1.386513 0.000000 5 H 1.088571 2.146655 3.380789 2.167257 0.000000 6 H 2.168559 3.374571 2.159901 1.088102 2.493397 7 C 2.540306 1.519419 2.516557 2.940600 3.515447 8 H 3.269344 2.133527 2.960069 3.588083 4.208529 9 H 3.216499 2.166343 3.424502 3.771881 4.073365 10 C 2.851094 2.537941 1.517230 2.478727 3.932317 11 H 3.874963 3.419034 2.166939 3.397339 4.963366 12 H 3.182998 3.075345 2.125497 2.807491 4.176519 13 H 3.384861 3.803242 1.088884 2.141778 4.283676 14 H 2.141434 1.088902 3.805820 3.386246 2.461129 15 C 3.227868 2.968871 2.315502 2.892960 4.028474 16 H 3.654590 3.756012 2.469498 2.980393 4.355250 17 C 2.827519 2.315680 3.038422 3.116149 3.419714 18 H 2.776113 2.580845 3.590590 3.252427 3.021108 19 C 4.719739 3.800388 4.153165 4.839362 5.495753 20 H 5.624161 4.781596 5.041146 5.700422 6.319361 21 H 5.141016 4.033988 4.567078 5.347835 5.975697 22 O 3.863921 2.912958 4.047141 4.325297 4.458041 23 O 4.322269 3.716326 3.117391 4.038579 5.215487 6 7 8 9 10 6 H 0.000000 7 C 4.027599 0.000000 8 H 4.634111 1.086807 0.000000 9 H 4.848001 1.096016 1.774305 0.000000 10 C 3.460773 1.543001 2.104547 2.194146 0.000000 11 H 4.299220 2.171769 2.262784 2.702970 1.095358 12 H 3.686114 2.191364 2.987392 2.400868 1.099987 13 H 2.484274 3.483199 3.788193 4.354777 2.231324 14 H 4.262794 2.223974 2.626085 2.520149 3.522363 15 C 3.518900 2.942264 2.568630 4.021550 2.898005 16 H 3.289051 3.837530 3.589788 4.928406 3.469026 17 C 3.807366 2.796776 2.438990 3.782387 3.400859 18 H 3.736096 3.520459 3.356707 4.442422 4.166600 19 C 5.649286 3.363638 2.362824 4.116495 3.932852 20 H 6.407192 4.459931 3.464428 5.209456 4.969248 21 H 6.266651 3.280106 2.193299 3.777775 3.969540 22 O 5.125764 3.025158 2.267316 3.789037 3.957372 23 O 4.769692 3.157039 2.392015 4.081889 3.143621 11 12 13 14 15 11 H 0.000000 12 H 1.764773 0.000000 13 H 2.477386 2.686635 0.000000 14 H 4.327361 4.002524 4.881292 0.000000 15 C 3.053229 3.946893 2.727625 3.710844 0.000000 16 H 3.601034 4.421276 2.505448 4.558386 1.077904 17 C 3.802381 4.385833 3.766717 2.717577 1.387209 18 H 4.723459 5.045859 4.326647 2.769250 2.218687 19 C 3.719192 5.000106 4.642331 4.092764 2.273595 20 H 4.691896 6.050736 5.410374 4.999532 2.926823 21 H 3.623456 4.943550 5.101029 4.245690 3.104268 22 O 4.131910 4.965278 4.774072 2.970717 2.272535 23 O 2.829588 4.231387 3.383062 4.356111 1.408392 16 17 18 19 20 16 H 0.000000 17 C 2.211756 0.000000 18 H 2.705888 1.077188 0.000000 19 C 3.150491 2.256106 3.195562 0.000000 20 H 3.570725 2.927076 3.683441 1.103375 0.000000 21 H 4.045631 3.059727 4.023467 1.100435 1.809950 22 O 3.228193 1.386463 2.089322 1.425911 2.075932 23 O 2.101280 2.257690 3.272700 1.423634 2.080953 21 22 23 21 H 0.000000 22 O 2.059162 0.000000 23 O 2.085374 2.293176 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 1.975223 -1.140831 -0.316440 2 6 0 0.982105 -1.265674 0.643637 3 6 0 1.421451 1.184889 -0.457907 4 6 0 2.155246 0.111422 -0.939189 5 1 0 2.412790 -2.033069 -0.760774 6 1 0 2.692059 0.175683 -1.883471 7 6 0 0.577677 -0.102178 1.533215 8 1 0 -0.499855 0.025951 1.472754 9 1 0 0.851375 -0.296334 2.576596 10 6 0 1.166860 1.234784 1.036978 11 1 0 0.486787 2.054363 1.293105 12 1 0 2.126974 1.447578 1.529797 13 1 0 1.466229 2.138916 -0.980876 14 1 0 0.708194 -2.257396 1.000245 15 6 0 -0.710140 0.495930 -1.043743 16 1 0 -0.499929 0.961215 -1.993058 17 6 0 -0.800369 -0.862713 -0.778610 18 1 0 -0.515364 -1.682511 -1.416605 19 6 0 -2.530590 0.135828 0.269849 20 1 0 -3.503422 0.128548 -0.250709 21 1 0 -2.674448 0.284417 1.350674 22 8 0 -1.869354 -1.111361 0.068576 23 8 0 -1.690166 1.149349 -0.271629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9640897 1.0061432 0.9355339 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 651.7861249146 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= 0.999998 0.001695 -0.000343 0.000544 Ang= 0.21 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.480082223 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111969 -0.000059821 0.000059729 2 6 -0.002733208 0.000999574 0.001724187 3 6 -0.005371766 -0.001557880 0.001879223 4 6 -0.000014027 0.000055754 0.000089514 5 1 0.000004596 0.000002541 0.000022834 6 1 0.000012550 0.000007640 0.000001703 7 6 -0.000625202 -0.007951222 -0.005949475 8 1 0.000464262 0.011687888 0.008326468 9 1 0.000002533 -0.000113401 0.000045414 10 6 0.000203506 -0.000147498 0.000401209 11 1 -0.000548071 -0.000072662 -0.000040477 12 1 -0.000014727 0.000065822 -0.000009642 13 1 0.000035851 0.000023665 -0.000070314 14 1 0.000018425 0.000000403 0.000057492 15 6 0.005355943 0.001608410 -0.001935926 16 1 0.000101398 -0.000043566 0.000030018 17 6 0.002588496 -0.001155945 -0.001894770 18 1 -0.000130631 -0.000079214 0.000005969 19 6 0.000266333 -0.000192345 0.000056436 20 1 0.000029298 -0.000105561 0.000061750 21 1 0.000268113 -0.003723137 -0.002932103 22 8 0.000119864 0.000418511 0.000024267 23 8 -0.000145506 0.000332041 0.000046495 ------------------------------------------------------------------- Cartesian Forces: Max 0.011687888 RMS 0.002472096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005083507 RMS 0.000491715 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 39 40 41 42 43 44 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 --- -0.00178 0.00200 0.00365 0.00622 0.01305 Eigenvalues --- 0.01398 0.01405 0.01524 0.01590 0.01656 Eigenvalues --- 0.01903 0.02111 0.02302 0.02370 0.02612 Eigenvalues --- 0.03117 0.03306 0.03423 0.03861 0.04296 Eigenvalues --- 0.04401 0.04631 0.04903 0.05197 0.05294 Eigenvalues --- 0.05802 0.05872 0.06417 0.07139 0.07379 Eigenvalues --- 0.08880 0.09254 0.10699 0.11806 0.11954 Eigenvalues --- 0.12310 0.14868 0.16313 0.17792 0.19868 Eigenvalues --- 0.22871 0.23980 0.26391 0.27362 0.29310 Eigenvalues --- 0.30227 0.31986 0.32141 0.32638 0.32951 Eigenvalues --- 0.34423 0.35293 0.35306 0.35458 0.35484 Eigenvalues --- 0.36206 0.38192 0.38353 0.41132 0.41213 Eigenvalues --- 0.435301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D54 D53 D55 D66 1 0.43614 -0.41324 -0.40150 -0.38916 0.36774 R18 A25 R15 D70 A51 1 0.28125 -0.16747 0.10550 0.07696 -0.06853 RFO step: Lambda0=3.319973361D-09 Lambda=-5.89612038D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238126 RMS(Int)= 0.00839198 Iteration 2 RMS(Cart)= 0.00395012 RMS(Int)= 0.00574987 Iteration 3 RMS(Cart)= 0.00156021 RMS(Int)= 0.00170467 Iteration 4 RMS(Cart)= 0.00000344 RMS(Int)= 0.00002174 Iteration 5 RMS(Cart)= 0.00000151 RMS(Int)= 0.00002170 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002170 Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62095 0.00009 0.00000 -0.00020 -0.00019 2.62076 R2 2.66469 0.00014 0.00000 -0.00024 -0.00022 2.66447 R3 2.05710 -0.00002 0.00000 -0.00002 -0.00002 2.05708 R4 2.87129 -0.00011 0.00000 -0.00092 -0.00093 2.87035 R5 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R6 4.37600 0.00343 0.00000 0.00000 0.00000 4.37600 R7 2.62013 -0.00006 0.00000 0.00006 0.00008 2.62021 R8 2.86715 0.00010 0.00000 0.00060 0.00059 2.86774 R9 2.05769 -0.00001 0.00000 -0.00009 -0.00009 2.05760 R10 4.37566 0.00508 0.00000 0.00000 0.00000 4.37566 R11 2.05621 -0.00001 0.00000 -0.00003 -0.00003 2.05619 R12 2.05377 0.00065 0.00000 0.00166 0.00167 2.05543 R13 2.07117 -0.00002 0.00000 0.00005 0.00005 2.07122 R14 2.91585 0.00001 0.00000 -0.00101 -0.00105 2.91480 R15 4.14474 0.00043 0.00000 0.05223 0.05224 4.19698 R16 2.06993 -0.00023 0.00000 -0.00152 -0.00156 2.06837 R17 2.07867 0.00000 0.00000 0.00006 0.00006 2.07874 R18 6.84734 0.00072 0.00000 0.09333 0.09333 6.94066 R19 2.03694 0.00000 0.00000 0.00012 0.00012 2.03706 R20 2.62145 -0.00043 0.00000 0.00020 0.00020 2.62164 R21 2.66147 -0.00040 0.00000 0.00063 0.00066 2.66213 R22 2.03559 0.00000 0.00000 -0.00008 -0.00008 2.03552 R23 2.62003 0.00027 0.00000 0.00171 0.00171 2.62175 R24 2.08508 0.00001 0.00000 0.00034 0.00034 2.08542 R25 2.07952 -0.00009 0.00000 -0.00033 -0.00030 2.07922 R26 2.69458 0.00030 0.00000 0.00194 0.00193 2.69651 R27 2.69028 -0.00043 0.00000 -0.00143 -0.00141 2.68887 A1 2.06811 0.00021 0.00000 -0.00032 -0.00033 2.06778 A2 2.09047 -0.00013 0.00000 -0.00005 -0.00005 2.09043 A3 2.09014 -0.00005 0.00000 0.00018 0.00018 2.09032 A4 2.12579 -0.00014 0.00000 0.00029 0.00027 2.12606 A5 2.08151 0.00005 0.00000 0.00053 0.00054 2.08205 A6 1.68138 0.00039 0.00000 -0.00193 -0.00193 1.67945 A7 2.02497 0.00007 0.00000 -0.00039 -0.00037 2.02459 A8 1.59225 -0.00012 0.00000 0.00025 0.00024 1.59249 A9 1.73757 -0.00024 0.00000 0.00047 0.00046 1.73803 A10 2.04460 0.00000 0.00000 -0.00133 -0.00135 2.04325 A11 2.08272 0.00005 0.00000 -0.00027 -0.00026 2.08247 A12 1.74063 0.00012 0.00000 0.00009 0.00010 1.74072 A13 2.03901 0.00003 0.00000 0.00140 0.00140 2.04041 A14 1.67558 -0.00031 0.00000 0.00147 0.00147 1.67705 A15 1.74877 0.00002 0.00000 -0.00112 -0.00112 1.74764 A16 2.05634 -0.00008 0.00000 -0.00025 -0.00026 2.05609 A17 2.09289 0.00003 0.00000 0.00002 0.00002 2.09291 A18 2.11368 0.00005 0.00000 0.00021 0.00021 2.11389 A19 1.89822 -0.00022 0.00000 -0.00615 -0.00614 1.89208 A20 1.93396 0.00008 0.00000 0.00045 0.00043 1.93439 A21 1.95365 0.00008 0.00000 -0.00027 -0.00025 1.95340 A22 1.89804 0.00003 0.00000 -0.00031 -0.00027 1.89777 A23 1.83231 0.00028 0.00000 0.00853 0.00847 1.84078 A24 1.94368 -0.00024 0.00000 -0.00202 -0.00203 1.94165 A25 3.14153 0.00055 0.00000 -0.00016 -0.00019 3.14134 A26 1.93098 0.00011 0.00000 -0.00178 -0.00180 1.92918 A27 1.93818 0.00010 0.00000 0.00181 0.00185 1.94003 A28 1.87688 -0.00008 0.00000 -0.00014 -0.00014 1.87673 A29 1.91351 -0.00012 0.00000 0.00398 0.00395 1.91745 A30 1.93566 -0.00006 0.00000 -0.00261 -0.00259 1.93306 A31 1.86754 0.00005 0.00000 -0.00135 -0.00136 1.86619 A32 1.75168 0.00028 0.00000 -0.01066 -0.01068 1.74100 A33 1.48555 0.00034 0.00000 -0.00087 -0.00087 1.48468 A34 1.87857 -0.00032 0.00000 -0.00118 -0.00119 1.87738 A35 1.94317 -0.00034 0.00000 0.00349 0.00352 1.94670 A36 2.21903 -0.00006 0.00000 0.00058 0.00058 2.21961 A37 2.00233 -0.00004 0.00000 -0.00034 -0.00033 2.00199 A38 1.88005 0.00027 0.00000 -0.00083 -0.00085 1.87920 A39 1.81085 -0.00007 0.00000 -0.00085 -0.00086 1.80999 A40 1.59847 0.00009 0.00000 -0.00127 -0.00127 1.59720 A41 1.75889 -0.00012 0.00000 -0.00007 -0.00006 1.75883 A42 2.23315 -0.00003 0.00000 -0.00043 -0.00042 2.23273 A43 1.92046 -0.00005 0.00000 -0.00010 -0.00011 1.92035 A44 2.01464 0.00012 0.00000 0.00174 0.00174 2.01638 A45 1.92731 0.00009 0.00000 -0.00005 -0.00006 1.92725 A46 1.91399 0.00010 0.00000 0.00043 0.00043 1.91442 A47 1.92383 -0.00008 0.00000 0.00002 0.00005 1.92388 A48 1.89375 -0.00010 0.00000 0.00051 0.00054 1.89429 A49 1.93330 -0.00014 0.00000 -0.00001 0.00001 1.93331 A50 1.87051 0.00012 0.00000 -0.00092 -0.00098 1.86954 A51 0.63251 0.00001 0.00000 -0.00780 -0.00776 0.62474 A52 1.47981 0.00041 0.00000 -0.01448 -0.01449 1.46533 A53 1.50705 0.00056 0.00000 -0.01311 -0.01316 1.49390 A54 1.86182 -0.00032 0.00000 -0.00197 -0.00201 1.85981 A55 1.86398 -0.00003 0.00000 -0.00084 -0.00092 1.86307 D1 -0.54465 0.00012 0.00000 0.00089 0.00088 -0.54377 D2 2.94778 0.00017 0.00000 -0.00047 -0.00049 2.94729 D3 1.12052 0.00021 0.00000 0.00001 -0.00001 1.12052 D4 2.87652 0.00001 0.00000 0.00160 0.00161 2.87813 D5 0.08577 0.00006 0.00000 0.00024 0.00023 0.08600 D6 -1.74149 0.00009 0.00000 0.00072 0.00072 -1.74077 D7 0.11456 0.00001 0.00000 0.00182 0.00183 0.11639 D8 -2.81451 -0.00002 0.00000 0.00191 0.00192 -2.81259 D9 2.97662 0.00011 0.00000 0.00107 0.00107 2.97769 D10 0.04756 0.00008 0.00000 0.00116 0.00116 0.04872 D11 2.22756 0.00014 0.00000 0.00034 0.00027 2.22784 D12 -1.97018 0.00009 0.00000 -0.00364 -0.00365 -1.97382 D13 0.21100 -0.00011 0.00000 -0.00616 -0.00616 0.20484 D14 -1.25421 0.00009 0.00000 0.00183 0.00178 -1.25243 D15 0.83124 0.00004 0.00000 -0.00215 -0.00214 0.82910 D16 3.01242 -0.00016 0.00000 -0.00467 -0.00466 3.00776 D17 0.51309 -0.00023 0.00000 0.00244 0.00237 0.51546 D18 2.59854 -0.00028 0.00000 -0.00154 -0.00155 2.59699 D19 -1.50346 -0.00048 0.00000 -0.00406 -0.00407 -1.50753 D20 -1.26213 0.00004 0.00000 -0.00659 -0.00660 -1.26873 D21 1.00335 0.00003 0.00000 -0.00768 -0.00768 0.99567 D22 3.03260 0.00016 0.00000 -0.00619 -0.00619 3.02642 D23 0.87043 -0.00008 0.00000 -0.00645 -0.00648 0.86396 D24 3.13592 -0.00009 0.00000 -0.00754 -0.00755 3.12836 D25 -1.11802 0.00004 0.00000 -0.00605 -0.00606 -1.12408 D26 2.90643 -0.00006 0.00000 -0.00675 -0.00676 2.89967 D27 -1.11127 -0.00007 0.00000 -0.00783 -0.00784 -1.11911 D28 0.91798 0.00006 0.00000 -0.00634 -0.00635 0.91164 D29 0.62050 -0.00017 0.00000 0.00062 0.00063 0.62113 D30 -2.73628 -0.00014 0.00000 0.00051 0.00051 -2.73577 D31 -3.03699 0.00000 0.00000 0.00064 0.00064 -3.03635 D32 -0.11058 0.00003 0.00000 0.00052 0.00052 -0.11006 D33 -1.15900 0.00012 0.00000 -0.00075 -0.00074 -1.15974 D34 1.76741 0.00015 0.00000 -0.00086 -0.00086 1.76655 D35 -0.89956 0.00017 0.00000 -0.00589 -0.00591 -0.90546 D36 -3.02860 0.00017 0.00000 -0.01096 -0.01095 -3.03955 D37 1.21679 0.00010 0.00000 -0.01024 -0.01024 1.20655 D38 2.74490 -0.00001 0.00000 -0.00543 -0.00544 2.73946 D39 0.61586 -0.00001 0.00000 -0.01050 -0.01048 0.60538 D40 -1.42194 -0.00007 0.00000 -0.00978 -0.00978 -1.43171 D41 0.91867 0.00013 0.00000 -0.00529 -0.00530 0.91337 D42 -1.21037 0.00013 0.00000 -0.01036 -0.01034 -1.22072 D43 3.03502 0.00007 0.00000 -0.00964 -0.00964 3.02538 D44 -1.50932 -0.00013 0.00000 -0.00582 -0.00583 -1.51515 D45 0.71589 -0.00012 0.00000 -0.00566 -0.00566 0.71023 D46 2.77260 -0.00018 0.00000 -0.00541 -0.00543 2.76717 D47 2.69839 -0.00007 0.00000 -0.00483 -0.00483 2.69357 D48 -1.35958 -0.00006 0.00000 -0.00467 -0.00466 -1.36424 D49 0.69713 -0.00013 0.00000 -0.00442 -0.00443 0.69270 D50 0.62696 -0.00003 0.00000 -0.00643 -0.00643 0.62054 D51 2.85217 -0.00002 0.00000 -0.00627 -0.00626 2.84591 D52 -1.37430 -0.00008 0.00000 -0.00602 -0.00603 -1.38033 D53 0.16785 -0.00007 0.00000 0.01702 0.01706 0.18490 D54 -1.93986 -0.00005 0.00000 0.02034 0.02034 -1.91952 D55 2.26146 0.00006 0.00000 0.01826 0.01826 2.27972 D56 0.45866 -0.00006 0.00000 0.00804 0.00805 0.46671 D57 2.60212 0.00007 0.00000 0.01183 0.01186 2.61398 D58 -1.62254 0.00002 0.00000 0.01106 0.01106 -1.61147 D59 -1.59769 0.00000 0.00000 0.01044 0.01047 -1.58722 D60 0.54577 0.00013 0.00000 0.01423 0.01427 0.56004 D61 2.60430 0.00008 0.00000 0.01346 0.01348 2.61778 D62 2.63445 -0.00008 0.00000 0.00688 0.00689 2.64135 D63 -1.50527 0.00005 0.00000 0.01067 0.01070 -1.49458 D64 0.55326 -0.00001 0.00000 0.00990 0.00990 0.56316 D65 -2.51412 -0.00022 0.00000 -0.02293 -0.02292 -2.53704 D66 -0.92705 0.00016 0.00000 -0.02450 -0.02447 -0.95152 D67 1.65955 0.00022 0.00000 -0.00579 -0.00577 1.65378 D68 -0.47964 0.00009 0.00000 -0.00748 -0.00745 -0.48709 D69 -2.58013 0.00020 0.00000 -0.00578 -0.00575 -2.58587 D70 0.35315 -0.00022 0.00000 0.00540 0.00540 0.35855 D71 -1.15068 -0.00017 0.00000 0.01223 0.01216 -1.13851 D72 0.30036 -0.00013 0.00000 0.00648 0.00648 0.30684 D73 -1.49945 -0.00018 0.00000 0.00909 0.00909 -1.49036 D74 2.16973 -0.00031 0.00000 0.00598 0.00597 2.17571 D75 2.00020 0.00004 0.00000 0.00462 0.00461 2.00482 D76 0.20039 -0.00002 0.00000 0.00723 0.00723 0.20762 D77 -2.41361 -0.00015 0.00000 0.00412 0.00411 -2.40950 D78 -1.79675 0.00030 0.00000 0.00345 0.00343 -1.79332 D79 2.68663 0.00025 0.00000 0.00606 0.00604 2.69267 D80 0.07262 0.00012 0.00000 0.00295 0.00293 0.07555 D81 -2.24101 0.00031 0.00000 -0.01366 -0.01364 -2.25465 D82 2.39206 0.00009 0.00000 -0.01420 -0.01420 2.37786 D83 -0.18520 -0.00011 0.00000 -0.01362 -0.01360 -0.19881 D84 1.97350 -0.00025 0.00000 0.00769 0.00768 1.98118 D85 0.06956 -0.00010 0.00000 0.00870 0.00870 0.07826 D86 -2.61689 -0.00018 0.00000 0.00665 0.00665 -2.61024 D87 3.07806 0.00004 0.00000 0.00471 0.00468 3.08273 D88 -2.57123 0.00003 0.00000 -0.00248 -0.00242 -2.57365 D89 0.97986 -0.00007 0.00000 0.00389 0.00385 0.98370 D90 1.61376 -0.00009 0.00000 -0.00330 -0.00325 1.61051 D91 -1.06884 -0.00008 0.00000 0.00470 0.00470 -1.06413 D92 -0.43493 -0.00010 0.00000 -0.00248 -0.00240 -0.43733 D93 1.90529 0.00007 0.00000 -0.01725 -0.01726 1.88803 D94 -2.27143 0.00019 0.00000 -0.01673 -0.01674 -2.28817 D95 -0.18301 0.00004 0.00000 -0.01698 -0.01698 -0.20000 D96 -1.85502 -0.00011 0.00000 0.01894 0.01896 -1.83606 D97 2.28984 -0.00008 0.00000 0.01899 0.01900 2.30884 D98 0.22696 0.00004 0.00000 0.01893 0.01892 0.24588 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.049650 0.001800 NO RMS Displacement 0.007892 0.001200 NO Predicted change in Energy=-3.002232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182063 1.169452 0.025628 2 6 0 0.745285 1.745322 0.881045 3 6 0 0.602275 -0.970001 0.761837 4 6 0 -0.207135 -0.235446 -0.091283 5 1 0 -0.681929 1.782964 -0.721833 6 1 0 -0.686008 -0.699979 -0.950834 7 6 0 1.218244 1.040755 2.140817 8 1 0 2.305766 1.022217 2.136291 9 1 0 0.878984 1.573896 3.036345 10 6 0 0.781702 -0.438300 2.171815 11 1 0 1.515407 -1.031028 2.727113 12 1 0 -0.180595 -0.549908 2.692944 13 1 0 0.677941 -2.047972 0.628371 14 1 0 0.903456 2.822179 0.848375 15 6 0 2.683784 -0.316388 -0.013831 16 1 0 2.570155 -1.122084 -0.720909 17 6 0 2.624195 1.044449 -0.276906 18 1 0 2.286104 1.530649 -1.176658 19 6 0 4.401167 0.703074 1.070393 20 1 0 5.383838 0.617746 0.575509 21 1 0 4.526373 0.984722 2.126615 22 8 0 3.622160 1.707714 0.422336 23 8 0 3.684764 -0.520982 0.956081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386844 0.000000 3 C 2.394670 2.721698 0.000000 4 C 1.409977 2.403324 1.386553 0.000000 5 H 1.088560 2.146526 3.380721 2.167257 0.000000 6 H 2.168458 3.374000 2.160052 1.088089 2.493484 7 C 2.539970 1.518925 2.514786 2.939841 3.515153 8 H 3.265864 2.129231 2.959720 3.585871 4.204038 9 H 3.217734 2.166237 3.423649 3.772987 4.074809 10 C 2.849530 2.536852 1.517544 2.478015 3.930576 11 H 3.875763 3.421867 2.167913 3.397567 4.964078 12 H 3.173448 3.067297 2.125686 2.802055 4.165854 13 H 3.384482 3.802296 1.088834 2.141614 4.283500 14 H 2.141675 1.088902 3.805106 3.386066 2.461497 15 C 3.228367 2.968035 2.315502 2.893088 4.029463 16 H 3.658299 3.757449 2.468646 2.982598 4.360660 17 C 2.825284 2.315680 3.037294 3.112718 3.416697 18 H 2.769080 2.579603 3.584173 3.242433 3.013263 19 C 4.723880 3.806260 4.162448 4.844250 5.496918 20 H 5.620142 4.783405 5.041727 5.694868 6.311447 21 H 5.159228 4.052972 4.591526 5.367865 5.989763 22 O 3.862539 2.913458 4.050324 4.324716 4.454208 23 O 4.321534 3.712452 3.121071 4.040467 5.214554 6 7 8 9 10 6 H 0.000000 7 C 4.026740 0.000000 8 H 4.631091 1.087689 0.000000 9 H 4.849464 1.096042 1.774868 0.000000 10 C 3.460286 1.542444 2.111195 2.192216 0.000000 11 H 4.299199 2.173553 2.278060 2.699313 1.094535 12 H 3.681723 2.189019 2.993899 2.398161 1.100021 13 H 2.484216 3.481330 3.788099 4.353928 2.232494 14 H 4.262528 2.223279 2.620127 2.519131 3.520943 15 C 3.518609 2.938053 2.560817 4.016722 2.899970 16 H 3.291448 3.833407 3.582111 4.923954 3.469002 17 C 3.801927 2.796801 2.434216 3.782024 3.404344 18 H 3.722922 3.519370 3.351793 4.441988 4.165604 19 C 5.650953 3.375031 2.372487 4.126630 3.951759 20 H 6.396026 4.470045 3.474790 5.221461 4.984284 21 H 6.283138 3.308634 2.220944 3.805021 4.006195 22 O 5.122781 3.029327 2.267253 3.791565 3.966643 23 O 4.772002 3.150610 2.382434 4.072888 3.148430 11 12 13 14 15 11 H 0.000000 12 H 1.763254 0.000000 13 H 2.477952 2.691420 0.000000 14 H 4.330283 3.993567 4.880331 0.000000 15 C 3.064080 3.947889 2.726574 3.709929 0.000000 16 H 3.606888 4.421357 2.501659 4.560455 1.077968 17 C 3.815907 4.385069 3.764372 2.718000 1.387313 18 H 4.732398 5.038566 4.318662 2.771376 2.218527 19 C 3.752259 5.019480 4.650382 4.095593 2.272499 20 H 4.723623 6.067113 5.408725 5.000781 2.917229 21 H 3.672841 4.983108 5.123709 4.258600 3.109587 22 O 4.153446 4.971263 4.776615 2.968988 2.273276 23 O 2.846544 4.237750 3.388226 4.350172 1.408740 16 17 18 19 20 16 H 0.000000 17 C 2.212221 0.000000 18 H 2.706545 1.077149 0.000000 19 C 3.145246 2.255967 3.194935 0.000000 20 H 3.553100 2.919644 3.674158 1.103555 0.000000 21 H 4.046457 3.065740 4.028455 1.100275 1.809931 22 O 3.228232 1.387370 2.091215 1.426931 2.077259 23 O 2.101421 2.257352 3.273227 1.422890 2.080478 21 22 23 21 H 0.000000 22 O 2.060312 0.000000 23 O 2.084611 2.292573 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 1.971502 -1.146534 -0.312086 2 6 0 0.980532 -1.261426 0.651301 3 6 0 1.424959 1.179779 -0.467023 4 6 0 2.153180 0.100647 -0.944199 5 1 0 2.404873 -2.043292 -0.751379 6 1 0 2.686120 0.156526 -1.891189 7 6 0 0.580764 -0.090548 1.532415 8 1 0 -0.497922 0.034116 1.469451 9 1 0 0.853032 -0.278279 2.577372 10 6 0 1.178656 1.239283 1.029217 11 1 0 0.511807 2.068019 1.287124 12 1 0 2.144070 1.441644 1.516118 13 1 0 1.470321 2.129789 -0.997100 14 1 0 0.703960 -2.249489 1.015919 15 6 0 -0.711300 0.494903 -1.040515 16 1 0 -0.504417 0.959092 -1.991169 17 6 0 -0.801539 -0.863344 -0.772822 18 1 0 -0.513836 -1.683967 -1.408474 19 6 0 -2.538118 0.137104 0.262931 20 1 0 -3.502076 0.128032 -0.274225 21 1 0 -2.700523 0.288176 1.340617 22 8 0 -1.871404 -1.110445 0.075190 23 8 0 -1.689498 1.149251 -0.266237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9662864 1.0047074 0.9340615 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 651.6735379549 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= 0.999996 0.002527 -0.000519 0.000867 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.480114384 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014237 0.000016969 -0.000034069 2 6 -0.003096093 0.001110882 0.001744540 3 6 -0.005425059 -0.001715592 0.001992416 4 6 0.000018011 -0.000020225 0.000028394 5 1 -0.000002886 -0.000006844 -0.000005962 6 1 0.000007458 -0.000004584 -0.000001715 7 6 -0.000026906 -0.007282736 -0.005760106 8 1 0.000013776 0.010757897 0.008828367 9 1 0.000041415 0.000026803 -0.000009397 10 6 0.000018402 0.000188270 -0.000069921 11 1 0.000111417 -0.000114752 0.000059320 12 1 -0.000033848 0.000042044 -0.000046132 13 1 0.000021276 0.000000244 -0.000006639 14 1 0.000023023 -0.000003219 -0.000008889 15 6 0.005452917 0.001679011 -0.002050620 16 1 -0.000003476 -0.000000821 -0.000000514 17 6 0.003042074 -0.001082730 -0.001757651 18 1 0.000024814 0.000010088 0.000000908 19 6 -0.000056951 0.000089497 -0.000049952 20 1 -0.000019489 0.000018836 -0.000033140 21 1 0.000010569 -0.003637209 -0.002952420 22 8 -0.000077380 -0.000115526 0.000063608 23 8 -0.000057303 0.000043696 0.000069578 ------------------------------------------------------------------- Cartesian Forces: Max 0.010757897 RMS 0.002415079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005099418 RMS 0.000493074 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 38 39 40 41 42 43 44 45 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 --- -0.00131 0.00129 0.00394 0.00476 0.01268 Eigenvalues --- 0.01396 0.01404 0.01521 0.01588 0.01661 Eigenvalues --- 0.01903 0.02110 0.02302 0.02369 0.02613 Eigenvalues --- 0.03120 0.03300 0.03422 0.03865 0.04304 Eigenvalues --- 0.04400 0.04633 0.04905 0.05207 0.05296 Eigenvalues --- 0.05798 0.05869 0.06424 0.07131 0.07386 Eigenvalues --- 0.08876 0.09252 0.10698 0.11805 0.11946 Eigenvalues --- 0.12310 0.14848 0.16298 0.17765 0.19838 Eigenvalues --- 0.22847 0.23954 0.26363 0.27348 0.29254 Eigenvalues --- 0.30183 0.31935 0.32135 0.32624 0.32941 Eigenvalues --- 0.34407 0.35291 0.35305 0.35456 0.35482 Eigenvalues --- 0.36181 0.38192 0.38352 0.41124 0.41200 Eigenvalues --- 0.435201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D54 D53 D55 D66 1 0.44386 -0.42509 -0.41309 -0.40152 0.37973 R18 A25 R15 D70 D89 1 0.24055 -0.14773 0.07530 0.06464 0.06191 RFO step: Lambda0=8.178913146D-08 Lambda=-8.15361161D-06. Linear search not attempted -- option 19 set. SLEqS3 Cycle: 691 Max:0.261676E-03 RMS:0.560181E-04 Conv:0.730451E-05 SLEqS3 Cycle: 691 Max:0.261676E-03 RMS:0.560181E-04 Conv:0.730451E-05 Iteration 1 RMS(Cart)= 0.00040387 RMS(Int)= 0.00464045 Iteration 2 RMS(Cart)= 0.00016737 RMS(Int)= 0.00442745 Iteration 3 RMS(Cart)= 0.00017565 RMS(Int)= 0.00420403 Iteration 4 RMS(Cart)= 0.00018494 RMS(Int)= 0.00396893 Iteration 5 RMS(Cart)= 0.00019548 RMS(Int)= 0.00372064 Iteration 6 RMS(Cart)= 0.00020761 RMS(Int)= 0.00345726 Iteration 7 RMS(Cart)= 0.00022182 RMS(Int)= 0.00317630 Iteration 8 RMS(Cart)= 0.00023926 RMS(Int)= 0.00287397 Iteration 9 RMS(Cart)= 0.00026019 RMS(Int)= 0.00254642 Iteration 10 RMS(Cart)= 0.00028802 RMS(Int)= 0.00218613 Iteration 11 RMS(Cart)= 0.00032732 RMS(Int)= 0.00178168 Iteration 12 RMS(Cart)= 0.00039001 RMS(Int)= 0.00131419 Iteration 13 RMS(Cart)= 0.00050952 RMS(Int)= 0.00077568 Iteration 14 RMS(Cart)= 0.00048046 RMS(Int)= 0.00025952 Iteration 15 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000895 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62076 0.00023 0.00000 -0.00004 -0.00004 2.62072 R2 2.66447 0.00026 0.00000 0.00015 0.00015 2.66462 R3 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R4 2.87035 0.00017 0.00000 0.00012 0.00010 2.87046 R5 2.05773 0.00000 0.00000 0.00001 0.00001 2.05774 R6 4.37600 0.00360 0.00000 0.00000 0.00000 4.37600 R7 2.62021 0.00000 0.00000 -0.00005 -0.00005 2.62016 R8 2.86774 0.00009 0.00000 0.00016 0.00016 2.86790 R9 2.05760 0.00000 0.00000 -0.00001 -0.00001 2.05759 R10 4.37566 0.00510 0.00000 0.00000 0.00000 4.37567 R11 2.05619 0.00000 0.00000 0.00001 0.00001 2.05620 R12 2.05543 0.00022 0.00000 -0.00059 -0.00060 2.05483 R13 2.07122 -0.00001 0.00000 -0.00009 -0.00009 2.07113 R14 2.91480 0.00006 0.00000 -0.00044 -0.00046 2.91434 R15 4.19698 0.00042 0.00000 0.03640 0.03639 4.23336 R16 2.06837 0.00026 0.00000 0.00064 0.00063 2.06900 R17 2.07874 0.00000 0.00000 0.00004 0.00004 2.07877 R18 6.94066 0.00037 0.00000 0.02871 0.02872 6.96938 R19 2.03706 0.00000 0.00000 0.00004 0.00004 2.03710 R20 2.62164 -0.00045 0.00000 0.00011 0.00011 2.62176 R21 2.66213 -0.00039 0.00000 0.00080 0.00081 2.66294 R22 2.03552 0.00000 0.00000 0.00002 0.00002 2.03553 R23 2.62175 -0.00023 0.00000 0.00007 0.00007 2.62182 R24 2.08542 0.00000 0.00000 0.00031 0.00031 2.08572 R25 2.07922 -0.00006 0.00000 -0.00040 -0.00038 2.07884 R26 2.69651 -0.00009 0.00000 -0.00046 -0.00046 2.69605 R27 2.68887 -0.00034 0.00000 -0.00032 -0.00032 2.68855 A1 2.06778 0.00016 0.00000 0.00003 0.00002 2.06780 A2 2.09043 -0.00008 0.00000 0.00005 0.00005 2.09047 A3 2.09032 -0.00005 0.00000 -0.00006 -0.00006 2.09026 A4 2.12606 -0.00008 0.00000 0.00035 0.00035 2.12641 A5 2.08205 0.00004 0.00000 -0.00004 -0.00004 2.08201 A6 1.67945 0.00037 0.00000 0.00001 0.00001 1.67946 A7 2.02459 0.00004 0.00000 0.00014 0.00014 2.02473 A8 1.59249 -0.00015 0.00000 -0.00095 -0.00096 1.59153 A9 1.73803 -0.00023 0.00000 -0.00038 -0.00038 1.73765 A10 2.04325 -0.00003 0.00000 -0.00030 -0.00030 2.04295 A11 2.08247 0.00005 0.00000 0.00021 0.00021 2.08268 A12 1.74072 0.00013 0.00000 -0.00055 -0.00055 1.74018 A13 2.04041 0.00006 0.00000 0.00015 0.00016 2.04057 A14 1.67705 -0.00033 0.00000 0.00072 0.00072 1.67777 A15 1.74764 0.00003 0.00000 -0.00028 -0.00028 1.74737 A16 2.05609 -0.00005 0.00000 -0.00001 -0.00001 2.05608 A17 2.09291 0.00003 0.00000 -0.00004 -0.00004 2.09288 A18 2.11389 0.00002 0.00000 0.00000 0.00000 2.11390 A19 1.89208 0.00002 0.00000 -0.00081 -0.00081 1.89127 A20 1.93439 0.00004 0.00000 0.00039 0.00039 1.93478 A21 1.95340 -0.00008 0.00000 -0.00036 -0.00035 1.95305 A22 1.89777 -0.00003 0.00000 0.00052 0.00053 1.89829 A23 1.84078 0.00013 0.00000 -0.00083 -0.00084 1.83995 A24 1.94165 -0.00007 0.00000 0.00100 0.00100 1.94265 A25 3.14134 0.00013 0.00000 0.00017 0.00015 3.14149 A26 1.92918 0.00028 0.00000 0.00006 0.00006 1.92924 A27 1.94003 0.00005 0.00000 -0.00009 -0.00009 1.93994 A28 1.87673 -0.00019 0.00000 -0.00044 -0.00043 1.87630 A29 1.91745 -0.00020 0.00000 0.00010 0.00010 1.91755 A30 1.93306 -0.00008 0.00000 0.00009 0.00008 1.93315 A31 1.86619 0.00013 0.00000 0.00027 0.00028 1.86647 A32 1.74100 0.00018 0.00000 0.00159 0.00157 1.74256 A33 1.48468 0.00037 0.00000 0.00045 0.00046 1.48514 A34 1.87738 -0.00031 0.00000 0.00006 0.00006 1.87744 A35 1.94670 -0.00038 0.00000 -0.00207 -0.00206 1.94464 A36 2.21961 -0.00007 0.00000 0.00033 0.00033 2.21995 A37 2.00199 -0.00004 0.00000 0.00094 0.00094 2.00294 A38 1.87920 0.00027 0.00000 -0.00032 -0.00033 1.87887 A39 1.80999 -0.00003 0.00000 0.00039 0.00039 1.81038 A40 1.59720 0.00009 0.00000 -0.00037 -0.00038 1.59683 A41 1.75883 -0.00018 0.00000 -0.00143 -0.00143 1.75740 A42 2.23273 -0.00001 0.00000 0.00043 0.00043 2.23316 A43 1.92035 -0.00003 0.00000 -0.00039 -0.00041 1.91995 A44 2.01638 0.00009 0.00000 0.00063 0.00064 2.01702 A45 1.92725 0.00010 0.00000 0.00051 0.00051 1.92776 A46 1.91442 -0.00003 0.00000 -0.00050 -0.00051 1.91391 A47 1.92388 -0.00006 0.00000 0.00022 0.00023 1.92411 A48 1.89429 -0.00004 0.00000 0.00052 0.00055 1.89484 A49 1.93331 -0.00017 0.00000 -0.00026 -0.00026 1.93305 A50 1.86954 0.00020 0.00000 -0.00052 -0.00056 1.86898 A51 0.62474 -0.00001 0.00000 -0.00291 -0.00290 0.62184 A52 1.46533 0.00054 0.00000 -0.01102 -0.01102 1.45431 A53 1.49390 0.00056 0.00000 -0.00774 -0.00776 1.48613 A54 1.85981 -0.00020 0.00000 -0.00105 -0.00110 1.85872 A55 1.86307 -0.00025 0.00000 -0.00182 -0.00186 1.86120 D1 -0.54377 0.00013 0.00000 0.00116 0.00116 -0.54260 D2 2.94729 0.00014 0.00000 -0.00036 -0.00036 2.94693 D3 1.12052 0.00017 0.00000 0.00009 0.00009 1.12060 D4 2.87813 0.00003 0.00000 0.00113 0.00113 2.87926 D5 0.08600 0.00003 0.00000 -0.00039 -0.00039 0.08561 D6 -1.74077 0.00007 0.00000 0.00006 0.00005 -1.74072 D7 0.11639 -0.00002 0.00000 -0.00012 -0.00012 0.11627 D8 -2.81259 -0.00005 0.00000 0.00011 0.00011 -2.81248 D9 2.97769 0.00009 0.00000 -0.00007 -0.00007 2.97762 D10 0.04872 0.00005 0.00000 0.00016 0.00016 0.04888 D11 2.22784 0.00005 0.00000 -0.00376 -0.00377 2.22407 D12 -1.97382 0.00004 0.00000 -0.00340 -0.00340 -1.97722 D13 0.20484 -0.00007 0.00000 -0.00206 -0.00206 0.20278 D14 -1.25243 0.00005 0.00000 -0.00233 -0.00233 -1.25476 D15 0.82910 0.00004 0.00000 -0.00196 -0.00196 0.82713 D16 3.00776 -0.00008 0.00000 -0.00063 -0.00062 3.00714 D17 0.51546 -0.00028 0.00000 -0.00321 -0.00322 0.51225 D18 2.59699 -0.00029 0.00000 -0.00284 -0.00285 2.59414 D19 -1.50753 -0.00040 0.00000 -0.00151 -0.00151 -1.50904 D20 -1.26873 0.00006 0.00000 0.00149 0.00149 -1.26724 D21 0.99567 0.00007 0.00000 0.00191 0.00191 0.99758 D22 3.02642 0.00017 0.00000 0.00229 0.00230 3.02872 D23 0.86396 -0.00001 0.00000 0.00171 0.00170 0.86566 D24 3.12836 0.00000 0.00000 0.00212 0.00212 3.13049 D25 -1.12408 0.00010 0.00000 0.00251 0.00252 -1.12156 D26 2.89967 -0.00003 0.00000 0.00162 0.00161 2.90129 D27 -1.11911 -0.00001 0.00000 0.00203 0.00203 -1.11707 D28 0.91164 0.00008 0.00000 0.00242 0.00243 0.91406 D29 0.62113 -0.00021 0.00000 -0.00012 -0.00013 0.62101 D30 -2.73577 -0.00017 0.00000 -0.00036 -0.00036 -2.73613 D31 -3.03635 -0.00003 0.00000 0.00005 0.00005 -3.03630 D32 -0.11006 0.00001 0.00000 -0.00019 -0.00019 -0.11025 D33 -1.15974 0.00011 0.00000 -0.00057 -0.00056 -1.16030 D34 1.76655 0.00015 0.00000 -0.00080 -0.00080 1.76574 D35 -0.90546 0.00016 0.00000 -0.00102 -0.00102 -0.90648 D36 -3.03955 0.00019 0.00000 -0.00113 -0.00112 -3.04067 D37 1.20655 0.00012 0.00000 -0.00115 -0.00115 1.20539 D38 2.73946 -0.00001 0.00000 -0.00121 -0.00121 2.73825 D39 0.60538 0.00001 0.00000 -0.00132 -0.00131 0.60407 D40 -1.43171 -0.00006 0.00000 -0.00134 -0.00134 -1.43306 D41 0.91337 0.00012 0.00000 -0.00133 -0.00132 0.91205 D42 -1.22072 0.00014 0.00000 -0.00143 -0.00142 -1.22214 D43 3.02538 0.00007 0.00000 -0.00146 -0.00146 3.02392 D44 -1.51515 -0.00008 0.00000 0.00143 0.00143 -1.51372 D45 0.71023 -0.00008 0.00000 0.00194 0.00194 0.71217 D46 2.76717 -0.00016 0.00000 0.00042 0.00041 2.76758 D47 2.69357 0.00000 0.00000 0.00168 0.00168 2.69525 D48 -1.36424 0.00000 0.00000 0.00219 0.00219 -1.36205 D49 0.69270 -0.00007 0.00000 0.00067 0.00066 0.69336 D50 0.62054 0.00002 0.00000 0.00139 0.00139 0.62193 D51 2.84591 0.00002 0.00000 0.00190 0.00191 2.84782 D52 -1.38033 -0.00005 0.00000 0.00038 0.00037 -1.37995 D53 0.18490 0.00003 0.00000 0.00133 0.00133 0.18624 D54 -1.91952 -0.00001 0.00000 0.00103 0.00104 -1.91848 D55 2.27972 0.00001 0.00000 0.00005 0.00005 2.27977 D56 0.46671 -0.00007 0.00000 0.00192 0.00192 0.46864 D57 2.61398 0.00006 0.00000 0.00192 0.00191 2.61589 D58 -1.61147 0.00004 0.00000 0.00237 0.00237 -1.60911 D59 -1.58722 -0.00012 0.00000 0.00357 0.00358 -1.58364 D60 0.56004 0.00000 0.00000 0.00357 0.00357 0.56361 D61 2.61778 -0.00002 0.00000 0.00402 0.00402 2.62180 D62 2.64135 -0.00012 0.00000 0.00292 0.00293 2.64427 D63 -1.49458 0.00000 0.00000 0.00292 0.00292 -1.49166 D64 0.56316 -0.00002 0.00000 0.00337 0.00337 0.56653 D65 -2.53704 -0.00009 0.00000 -0.00164 -0.00164 -2.53869 D66 -0.95152 0.00011 0.00000 0.00075 0.00075 -0.95078 D67 1.65378 0.00028 0.00000 -0.00397 -0.00399 1.64979 D68 -0.48709 0.00002 0.00000 -0.00406 -0.00407 -0.49115 D69 -2.58587 0.00016 0.00000 -0.00438 -0.00439 -2.59026 D70 0.35855 -0.00004 0.00000 0.00214 0.00215 0.36069 D71 -1.13851 -0.00019 0.00000 0.01032 0.01032 -1.12820 D72 0.30684 -0.00017 0.00000 -0.00176 -0.00176 0.30508 D73 -1.49036 -0.00026 0.00000 -0.00178 -0.00178 -1.49214 D74 2.17571 -0.00040 0.00000 -0.00334 -0.00334 2.17237 D75 2.00482 0.00003 0.00000 -0.00097 -0.00097 2.00385 D76 0.20762 -0.00006 0.00000 -0.00099 -0.00099 0.20663 D77 -2.40950 -0.00019 0.00000 -0.00255 -0.00254 -2.41204 D78 -1.79332 0.00030 0.00000 0.00084 0.00083 -1.79249 D79 2.69267 0.00021 0.00000 0.00082 0.00081 2.69348 D80 0.07555 0.00007 0.00000 -0.00074 -0.00074 0.07481 D81 -2.25465 0.00038 0.00000 -0.00773 -0.00772 -2.26237 D82 2.37786 0.00015 0.00000 -0.00765 -0.00765 2.37021 D83 -0.19881 -0.00005 0.00000 -0.00903 -0.00901 -0.20782 D84 1.98118 -0.00019 0.00000 0.00987 0.00987 1.99105 D85 0.07826 -0.00006 0.00000 0.01021 0.01021 0.08847 D86 -2.61024 -0.00015 0.00000 0.00888 0.00888 -2.60136 D87 3.08273 -0.00001 0.00000 -0.00166 -0.00167 3.08107 D88 -2.57365 -0.00006 0.00000 -0.00418 -0.00416 -2.57781 D89 0.98370 -0.00002 0.00000 -0.00168 -0.00170 0.98201 D90 1.61051 -0.00006 0.00000 -0.00420 -0.00419 1.60632 D91 -1.06413 -0.00013 0.00000 -0.00121 -0.00120 -1.06533 D92 -0.43733 -0.00018 0.00000 -0.00373 -0.00369 -0.44102 D93 1.88803 0.00004 0.00000 -0.01605 -0.01606 1.87197 D94 -2.28817 0.00013 0.00000 -0.01541 -0.01541 -2.30358 D95 -0.20000 0.00001 0.00000 -0.01573 -0.01573 -0.21573 D96 -1.83606 -0.00004 0.00000 0.01606 0.01607 -1.82000 D97 2.30884 -0.00001 0.00000 0.01543 0.01544 2.32428 D98 0.24588 0.00001 0.00000 0.01526 0.01526 0.26114 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.030820 0.001800 NO RMS Displacement 0.004052 0.001200 NO Predicted change in Energy=-4.033879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182336 1.168458 0.024296 2 6 0 0.742943 1.745321 0.881247 3 6 0 0.602631 -0.970217 0.762224 4 6 0 -0.205978 -0.236565 -0.092389 5 1 0 -0.681448 1.781335 -0.724193 6 1 0 -0.682819 -0.701647 -0.952778 7 6 0 1.215701 1.041186 2.141403 8 1 0 2.302878 1.021615 2.135491 9 1 0 0.877565 1.575040 3.036875 10 6 0 0.779086 -0.437599 2.172320 11 1 0 1.511739 -1.030309 2.729684 12 1 0 -0.184567 -0.548893 2.691044 13 1 0 0.679657 -2.048148 0.629256 14 1 0 0.900434 2.822279 0.848367 15 6 0 2.684304 -0.315152 -0.011777 16 1 0 2.571847 -1.120263 -0.719735 17 6 0 2.624569 1.046048 -0.273254 18 1 0 2.288267 1.533638 -1.172936 19 6 0 4.403976 0.701831 1.068275 20 1 0 5.380220 0.614890 0.560752 21 1 0 4.542682 0.981436 2.123141 22 8 0 3.619595 1.708715 0.430804 23 8 0 3.682923 -0.519945 0.961146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386823 0.000000 3 C 2.394711 2.721764 0.000000 4 C 1.410058 2.403391 1.386527 0.000000 5 H 1.088562 2.146538 3.380730 2.167296 0.000000 6 H 2.168513 3.374033 2.160033 1.088094 2.493483 7 C 2.540246 1.518980 2.514703 2.940007 3.515485 8 H 3.264199 2.128445 2.957042 3.583410 4.202519 9 H 3.219368 2.166530 3.424611 3.774688 4.076605 10 C 2.849168 2.536398 1.517626 2.477836 3.930218 11 H 3.876028 3.422264 2.168176 3.397746 4.964341 12 H 3.171883 3.065788 2.125450 2.800983 4.164216 13 H 3.384607 3.802356 1.088829 2.141717 4.283617 14 H 2.141637 1.088909 3.805146 3.386103 2.461475 15 C 3.228007 2.968488 2.315503 2.892474 4.028782 16 H 3.657506 3.757606 2.469115 2.981744 4.359269 17 C 2.825286 2.315680 3.037397 3.112846 3.416686 18 H 2.769585 2.579244 3.585457 3.243833 3.013624 19 C 4.726721 3.811432 4.164089 4.845555 5.499073 20 H 5.615715 4.783820 5.037709 5.688337 6.305196 21 H 5.173580 4.069870 4.602722 5.379765 6.003223 22 O 3.861581 2.911935 4.048283 4.323524 4.454017 23 O 4.320720 3.712317 3.119377 4.039033 5.213827 6 7 8 9 10 6 H 0.000000 7 C 4.026884 0.000000 8 H 4.628328 1.087369 0.000000 9 H 4.851333 1.095996 1.774906 0.000000 10 C 3.460220 1.542203 2.110119 2.192685 0.000000 11 H 4.299376 2.173661 2.278016 2.698960 1.094870 12 H 3.680900 2.188882 2.993746 2.399752 1.100040 13 H 2.484398 3.481079 3.785107 4.354686 2.232667 14 H 4.262496 2.223428 2.620292 2.519067 3.520565 15 C 3.517439 2.938134 2.557966 4.016393 2.900884 16 H 3.289741 3.833680 3.579428 4.924162 3.470447 17 C 3.801974 2.795622 2.430254 3.780054 3.404093 18 H 3.724556 3.518202 3.347845 4.440079 4.165829 19 C 5.650654 3.381104 2.378198 4.132004 3.956898 20 H 6.386273 4.474752 3.480699 5.227521 4.987516 21 H 6.292846 3.327568 2.240199 3.823658 4.022528 22 O 5.122003 3.024971 2.260931 3.785261 3.963336 23 O 4.770306 3.149178 2.379079 4.070338 3.147378 11 12 13 14 15 11 H 0.000000 12 H 1.763720 0.000000 13 H 2.477934 2.691769 0.000000 14 H 4.330760 3.992178 4.880350 0.000000 15 C 3.066263 3.948455 2.726318 3.710191 0.000000 16 H 3.609766 4.422408 2.502225 4.560286 1.077987 17 C 3.816712 4.384307 3.764473 2.717660 1.387373 18 H 4.733631 5.038072 4.320267 2.769899 2.218819 19 C 3.758407 5.025178 4.650341 4.101155 2.271131 20 H 4.730337 6.071193 5.402939 5.002377 2.908733 21 H 3.688039 5.001130 5.131573 4.275480 3.113291 22 O 4.150923 4.967607 4.774583 2.967865 2.273034 23 O 2.846443 4.236846 3.386024 4.350337 1.409169 16 17 18 19 20 16 H 0.000000 17 C 2.212472 0.000000 18 H 2.707213 1.077158 0.000000 19 C 3.142245 2.254878 3.192359 0.000000 20 H 3.540814 2.911198 3.661959 1.103717 0.000000 21 H 4.047626 3.070186 4.031307 1.100073 1.810217 22 O 3.228720 1.387408 2.091667 1.426688 2.076810 23 O 2.102435 2.257475 3.273618 1.422720 2.080621 21 22 23 21 H 0.000000 22 O 2.060347 0.000000 23 O 2.084122 2.291768 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 1.971999 -1.145024 -0.316271 2 6 0 0.982407 -1.262907 0.648140 3 6 0 1.423996 1.181415 -0.464643 4 6 0 2.152214 0.103935 -0.945467 5 1 0 2.405291 -2.040395 -0.758464 6 1 0 2.683770 0.162456 -1.893080 7 6 0 0.581823 -0.094362 1.532071 8 1 0 -0.496401 0.030453 1.467055 9 1 0 0.852313 -0.284830 2.576946 10 6 0 1.179594 1.236484 1.032161 11 1 0 0.513319 2.065073 1.293425 12 1 0 2.145963 1.436805 1.518052 13 1 0 1.467989 2.132877 -0.992218 14 1 0 0.706628 -2.252098 1.010316 15 6 0 -0.711997 0.496328 -1.038871 16 1 0 -0.505913 0.961902 -1.989043 17 6 0 -0.801824 -0.862279 -0.772561 18 1 0 -0.515363 -1.682493 -1.409318 19 6 0 -2.541465 0.136001 0.257759 20 1 0 -3.498431 0.123858 -0.292022 21 1 0 -2.717774 0.287404 1.333005 22 8 0 -1.869173 -1.109541 0.078632 23 8 0 -1.688562 1.149720 -0.260953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9672314 1.0045994 0.9339278 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 651.7006645467 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= 0.999999 -0.001042 -0.000089 -0.000141 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.480118649 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015045 -0.000035410 -0.000023195 2 6 -0.003103102 0.001121170 0.001811892 3 6 -0.005455375 -0.001671172 0.001974441 4 6 0.000021376 -0.000003060 0.000020475 5 1 -0.000002858 -0.000004749 -0.000000455 6 1 0.000003287 -0.000000543 -0.000001531 7 6 -0.000174485 -0.007303305 -0.005941446 8 1 0.000311075 0.010820751 0.008923455 9 1 0.000005358 -0.000010965 0.000002954 10 6 0.000057044 0.000020562 0.000084092 11 1 -0.000037800 0.000015379 -0.000036437 12 1 -0.000012174 0.000012528 -0.000011968 13 1 0.000005432 0.000002527 -0.000006246 14 1 0.000009098 -0.000004012 0.000002013 15 6 0.005476912 0.001701062 -0.001970754 16 1 0.000001555 -0.000004534 0.000004225 17 6 0.003080265 -0.001169238 -0.001836813 18 1 0.000011662 -0.000001816 -0.000002322 19 6 -0.000036595 0.000006955 -0.000031612 20 1 -0.000011113 -0.000016862 -0.000004894 21 1 -0.000118355 -0.003567324 -0.002943832 22 8 0.000000483 0.000036190 0.000043946 23 8 -0.000046737 0.000055868 -0.000055986 ------------------------------------------------------------------- Cartesian Forces: Max 0.010820751 RMS 0.002433301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005157203 RMS 0.000499894 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 38 39 40 41 42 43 44 45 46 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 --- -0.00117 0.00128 0.00394 0.00473 0.01269 Eigenvalues --- 0.01395 0.01404 0.01521 0.01589 0.01662 Eigenvalues --- 0.01904 0.02110 0.02307 0.02373 0.02614 Eigenvalues --- 0.03132 0.03300 0.03426 0.03867 0.04306 Eigenvalues --- 0.04400 0.04633 0.04907 0.05209 0.05296 Eigenvalues --- 0.05795 0.05868 0.06425 0.07131 0.07387 Eigenvalues --- 0.08875 0.09251 0.10699 0.11805 0.11943 Eigenvalues --- 0.12309 0.14839 0.16289 0.17757 0.19829 Eigenvalues --- 0.22842 0.23944 0.26342 0.27346 0.29233 Eigenvalues --- 0.30151 0.31927 0.32131 0.32623 0.32939 Eigenvalues --- 0.34401 0.35291 0.35305 0.35456 0.35482 Eigenvalues --- 0.36180 0.38192 0.38352 0.41123 0.41194 Eigenvalues --- 0.435211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D54 D53 D55 D66 1 0.44775 -0.42987 -0.41760 -0.40657 0.38501 R18 A25 R15 D70 D89 1 0.21748 -0.14035 0.06625 0.06002 0.05938 RFO step: Lambda0=1.608449303D-08 Lambda=-2.94712491D-07. Linear search not attempted -- option 19 set. SLEqS3 Cycle: 85 Max:0.555923E-04 RMS: 9.15274 Conv:0.469477E-04 Iteration 1 RMS(Cart)= 0.00036462 RMS(Int)= 0.00008081 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62072 0.00023 0.00000 0.00000 0.00000 2.62071 R2 2.66462 0.00023 0.00000 -0.00007 -0.00007 2.66456 R3 2.05708 0.00000 0.00000 -0.00001 -0.00001 2.05708 R4 2.87046 0.00011 0.00000 0.00022 0.00022 2.87067 R5 2.05774 0.00000 0.00000 -0.00001 -0.00001 2.05773 R6 4.37600 0.00368 0.00000 0.00000 0.00000 4.37600 R7 2.62016 -0.00001 0.00000 -0.00010 -0.00010 2.62006 R8 2.86790 0.00010 0.00000 0.00018 0.00018 2.86807 R9 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R10 4.37567 0.00516 0.00000 0.00000 0.00000 4.37566 R11 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 R12 2.05483 0.00038 0.00000 0.00015 0.00015 2.05498 R13 2.07113 0.00000 0.00000 -0.00002 -0.00002 2.07111 R14 2.91434 0.00008 0.00000 -0.00015 -0.00015 2.91420 R15 4.23336 0.00031 0.00000 0.00120 0.00120 4.23456 R16 2.06900 0.00005 0.00000 -0.00015 -0.00015 2.06885 R17 2.07877 0.00000 0.00000 0.00001 0.00001 2.07878 R18 6.96938 0.00041 0.00000 0.00190 0.00190 6.97128 R19 2.03710 0.00000 0.00000 0.00001 0.00001 2.03711 R20 2.62176 -0.00046 0.00000 -0.00001 -0.00001 2.62175 R21 2.66294 -0.00045 0.00000 -0.00024 -0.00024 2.66270 R22 2.03553 0.00000 0.00000 0.00000 0.00000 2.03554 R23 2.62182 -0.00013 0.00000 0.00005 0.00005 2.62187 R24 2.08572 -0.00001 0.00000 0.00000 0.00000 2.08573 R25 2.07884 -0.00004 0.00000 -0.00014 -0.00014 2.07870 R26 2.69605 -0.00003 0.00000 -0.00009 -0.00009 2.69596 R27 2.68855 -0.00036 0.00000 -0.00014 -0.00014 2.68841 A1 2.06780 0.00018 0.00000 0.00001 0.00001 2.06781 A2 2.09047 -0.00009 0.00000 0.00000 0.00000 2.09047 A3 2.09026 -0.00005 0.00000 0.00002 0.00002 2.09028 A4 2.12641 -0.00010 0.00000 0.00013 0.00013 2.12654 A5 2.08201 0.00004 0.00000 0.00004 0.00004 2.08204 A6 1.67946 0.00037 0.00000 -0.00003 -0.00003 1.67944 A7 2.02473 0.00004 0.00000 -0.00008 -0.00008 2.02465 A8 1.59153 -0.00014 0.00000 -0.00011 -0.00011 1.59141 A9 1.73765 -0.00023 0.00000 -0.00011 -0.00011 1.73754 A10 2.04295 -0.00002 0.00000 0.00001 0.00001 2.04296 A11 2.08268 0.00005 0.00000 0.00000 0.00000 2.08268 A12 1.74018 0.00013 0.00000 -0.00016 -0.00016 1.74002 A13 2.04057 0.00005 0.00000 0.00002 0.00002 2.04059 A14 1.67777 -0.00032 0.00000 0.00026 0.00026 1.67803 A15 1.74737 0.00003 0.00000 -0.00015 -0.00015 1.74721 A16 2.05608 -0.00005 0.00000 -0.00007 -0.00007 2.05600 A17 2.09288 0.00003 0.00000 0.00002 0.00002 2.09290 A18 2.11390 0.00003 0.00000 0.00003 0.00003 2.11393 A19 1.89127 0.00001 0.00000 0.00010 0.00010 1.89137 A20 1.93478 0.00005 0.00000 0.00009 0.00009 1.93487 A21 1.95305 -0.00006 0.00000 -0.00018 -0.00018 1.95287 A22 1.89829 -0.00002 0.00000 -0.00003 -0.00003 1.89826 A23 1.83995 0.00013 0.00000 0.00004 0.00004 1.83998 A24 1.94265 -0.00011 0.00000 -0.00001 -0.00001 1.94263 A25 3.14149 0.00015 0.00000 0.00001 0.00001 3.14151 A26 1.92924 0.00025 0.00000 -0.00006 -0.00006 1.92917 A27 1.93994 0.00008 0.00000 -0.00010 -0.00010 1.93984 A28 1.87630 -0.00017 0.00000 -0.00013 -0.00013 1.87618 A29 1.91755 -0.00020 0.00000 0.00020 0.00020 1.91775 A30 1.93315 -0.00006 0.00000 -0.00005 -0.00005 1.93309 A31 1.86647 0.00011 0.00000 0.00014 0.00014 1.86660 A32 1.74256 0.00023 0.00000 -0.00028 -0.00028 1.74229 A33 1.48514 0.00036 0.00000 0.00005 0.00005 1.48519 A34 1.87744 -0.00030 0.00000 0.00006 0.00006 1.87750 A35 1.94464 -0.00038 0.00000 -0.00026 -0.00026 1.94438 A36 2.21995 -0.00008 0.00000 0.00002 0.00002 2.21997 A37 2.00294 -0.00004 0.00000 0.00009 0.00009 2.00303 A38 1.87887 0.00027 0.00000 -0.00003 -0.00003 1.87884 A39 1.81038 -0.00005 0.00000 -0.00004 -0.00004 1.81034 A40 1.59683 0.00011 0.00000 0.00008 0.00008 1.59691 A41 1.75740 -0.00018 0.00000 -0.00022 -0.00022 1.75718 A42 2.23316 -0.00002 0.00000 0.00001 0.00001 2.23317 A43 1.91995 -0.00001 0.00000 0.00004 0.00004 1.91998 A44 2.01702 0.00009 0.00000 0.00003 0.00003 2.01705 A45 1.92776 0.00011 0.00000 0.00022 0.00022 1.92798 A46 1.91391 -0.00001 0.00000 0.00008 0.00008 1.91400 A47 1.92411 -0.00007 0.00000 -0.00010 -0.00010 1.92401 A48 1.89484 -0.00007 0.00000 -0.00007 -0.00007 1.89477 A49 1.93305 -0.00016 0.00000 -0.00020 -0.00020 1.93285 A50 1.86898 0.00021 0.00000 0.00005 0.00005 1.86903 A51 0.62184 -0.00004 0.00000 -0.00016 -0.00016 0.62167 A52 1.45431 0.00056 0.00000 -0.00050 -0.00050 1.45381 A53 1.48613 0.00056 0.00000 -0.00009 -0.00009 1.48604 A54 1.85872 -0.00026 0.00000 -0.00027 -0.00027 1.85845 A55 1.86120 -0.00021 0.00000 -0.00009 -0.00009 1.86111 D1 -0.54260 0.00013 0.00000 0.00022 0.00022 -0.54238 D2 2.94693 0.00015 0.00000 -0.00004 -0.00004 2.94688 D3 1.12060 0.00018 0.00000 0.00009 0.00009 1.12069 D4 2.87926 0.00002 0.00000 0.00011 0.00011 2.87937 D5 0.08561 0.00004 0.00000 -0.00015 -0.00015 0.08546 D6 -1.74072 0.00007 0.00000 -0.00002 -0.00002 -1.74074 D7 0.11627 -0.00001 0.00000 0.00002 0.00002 0.11629 D8 -2.81248 -0.00005 0.00000 0.00011 0.00011 -2.81237 D9 2.97762 0.00009 0.00000 0.00013 0.00013 2.97775 D10 0.04888 0.00005 0.00000 0.00022 0.00022 0.04910 D11 2.22407 0.00006 0.00000 -0.00055 -0.00055 2.22352 D12 -1.97722 0.00006 0.00000 -0.00047 -0.00047 -1.97769 D13 0.20278 -0.00008 0.00000 -0.00055 -0.00055 0.20222 D14 -1.25476 0.00004 0.00000 -0.00027 -0.00027 -1.25503 D15 0.82713 0.00005 0.00000 -0.00020 -0.00019 0.82694 D16 3.00714 -0.00010 0.00000 -0.00028 -0.00028 3.00686 D17 0.51225 -0.00028 0.00000 -0.00046 -0.00046 0.51179 D18 2.59414 -0.00027 0.00000 -0.00038 -0.00038 2.59376 D19 -1.50904 -0.00042 0.00000 -0.00047 -0.00047 -1.50951 D20 -1.26724 0.00007 0.00000 0.00025 0.00025 -1.26699 D21 0.99758 0.00007 0.00000 0.00028 0.00028 0.99787 D22 3.02872 0.00016 0.00000 0.00030 0.00030 3.02902 D23 0.86566 -0.00001 0.00000 0.00036 0.00036 0.86602 D24 3.13049 -0.00001 0.00000 0.00039 0.00039 3.13088 D25 -1.12156 0.00008 0.00000 0.00041 0.00041 -1.12115 D26 2.90129 -0.00002 0.00000 0.00025 0.00025 2.90153 D27 -1.11707 -0.00002 0.00000 0.00028 0.00028 -1.11680 D28 0.91406 0.00007 0.00000 0.00030 0.00030 0.91436 D29 0.62101 -0.00020 0.00000 0.00004 0.00004 0.62105 D30 -2.73613 -0.00016 0.00000 -0.00005 -0.00005 -2.73618 D31 -3.03630 -0.00003 0.00000 0.00011 0.00011 -3.03619 D32 -0.11025 0.00001 0.00000 0.00001 0.00001 -0.11024 D33 -1.16030 0.00010 0.00000 -0.00018 -0.00018 -1.16048 D34 1.76574 0.00014 0.00000 -0.00027 -0.00027 1.76547 D35 -0.90648 0.00016 0.00000 -0.00042 -0.00042 -0.90691 D36 -3.04067 0.00019 0.00000 -0.00057 -0.00057 -3.04124 D37 1.20539 0.00012 0.00000 -0.00061 -0.00061 1.20479 D38 2.73825 -0.00001 0.00000 -0.00048 -0.00048 2.73777 D39 0.60407 0.00003 0.00000 -0.00062 -0.00062 0.60344 D40 -1.43306 -0.00005 0.00000 -0.00066 -0.00066 -1.43372 D41 0.91205 0.00012 0.00000 -0.00046 -0.00046 0.91159 D42 -1.22214 0.00016 0.00000 -0.00060 -0.00060 -1.22274 D43 3.02392 0.00009 0.00000 -0.00064 -0.00064 3.02328 D44 -1.51372 -0.00008 0.00000 0.00039 0.00039 -1.51332 D45 0.71217 -0.00009 0.00000 0.00044 0.00044 0.71261 D46 2.76758 -0.00015 0.00000 0.00030 0.00030 2.76788 D47 2.69525 -0.00001 0.00000 0.00035 0.00035 2.69560 D48 -1.36205 -0.00001 0.00000 0.00040 0.00040 -1.36165 D49 0.69336 -0.00008 0.00000 0.00025 0.00025 0.69362 D50 0.62193 0.00002 0.00000 0.00030 0.00030 0.62223 D51 2.84782 0.00001 0.00000 0.00034 0.00034 2.84816 D52 -1.37995 -0.00005 0.00000 0.00020 0.00020 -1.37976 D53 0.18624 0.00002 0.00000 -0.00149 -0.00149 0.18474 D54 -1.91848 -0.00003 0.00000 -0.00164 -0.00164 -1.92013 D55 2.27977 0.00003 0.00000 -0.00163 -0.00163 2.27814 D56 0.46864 -0.00007 0.00000 0.00055 0.00055 0.46918 D57 2.61589 0.00006 0.00000 0.00052 0.00052 2.61641 D58 -1.60911 0.00003 0.00000 0.00078 0.00078 -1.60833 D59 -1.58364 -0.00013 0.00000 0.00049 0.00050 -1.58315 D60 0.56361 0.00000 0.00000 0.00047 0.00047 0.56408 D61 2.62180 -0.00003 0.00000 0.00073 0.00073 2.62253 D62 2.64427 -0.00012 0.00000 0.00052 0.00052 2.64479 D63 -1.49166 0.00000 0.00000 0.00049 0.00049 -1.49117 D64 0.56653 -0.00003 0.00000 0.00075 0.00075 0.56728 D65 -2.53869 -0.00009 0.00000 0.00148 0.00148 -2.53721 D66 -0.95078 0.00011 0.00000 0.00205 0.00205 -0.94873 D67 1.64979 0.00026 0.00000 -0.00033 -0.00033 1.64945 D68 -0.49115 0.00003 0.00000 -0.00033 -0.00033 -0.49148 D69 -2.59026 0.00016 0.00000 -0.00046 -0.00046 -2.59072 D70 0.36069 -0.00003 0.00000 0.00019 0.00019 0.36088 D71 -1.12820 -0.00020 0.00000 0.00092 0.00092 -1.12727 D72 0.30508 -0.00017 0.00000 -0.00033 -0.00033 0.30474 D73 -1.49214 -0.00025 0.00000 -0.00042 -0.00042 -1.49256 D74 2.17237 -0.00040 0.00000 -0.00058 -0.00058 2.17179 D75 2.00385 0.00004 0.00000 -0.00021 -0.00021 2.00364 D76 0.20663 -0.00005 0.00000 -0.00029 -0.00029 0.20634 D77 -2.41204 -0.00020 0.00000 -0.00046 -0.00046 -2.41250 D78 -1.79249 0.00030 0.00000 -0.00005 -0.00005 -1.79253 D79 2.69348 0.00021 0.00000 -0.00013 -0.00013 2.69335 D80 0.07481 0.00006 0.00000 -0.00030 -0.00030 0.07451 D81 -2.26237 0.00039 0.00000 -0.00039 -0.00039 -2.26275 D82 2.37021 0.00016 0.00000 -0.00036 -0.00036 2.36985 D83 -0.20782 -0.00003 0.00000 -0.00047 -0.00047 -0.20829 D84 1.99105 -0.00022 0.00000 0.00081 0.00081 1.99186 D85 0.08847 -0.00007 0.00000 0.00094 0.00094 0.08941 D86 -2.60136 -0.00017 0.00000 0.00080 0.00080 -2.60056 D87 3.08107 0.00002 0.00000 -0.00006 -0.00006 3.08101 D88 -2.57781 -0.00005 0.00000 -0.00022 -0.00022 -2.57803 D89 0.98201 0.00001 0.00000 -0.00025 -0.00025 0.98176 D90 1.60632 -0.00006 0.00000 -0.00042 -0.00042 1.60590 D91 -1.06533 -0.00010 0.00000 -0.00016 -0.00016 -1.06549 D92 -0.44102 -0.00018 0.00000 -0.00033 -0.00033 -0.44135 D93 1.87197 0.00006 0.00000 -0.00126 -0.00126 1.87071 D94 -2.30358 0.00014 0.00000 -0.00098 -0.00098 -2.30456 D95 -0.21573 0.00004 0.00000 -0.00122 -0.00122 -0.21695 D96 -1.82000 -0.00008 0.00000 0.00099 0.00099 -1.81900 D97 2.32428 -0.00006 0.00000 0.00092 0.00092 2.32520 D98 0.26114 -0.00001 0.00000 0.00107 0.00107 0.26221 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002023 0.001800 NO RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-1.338531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182306 1.168210 0.024177 2 6 0 0.742746 1.745236 0.881263 3 6 0 0.602774 -0.970192 0.762359 4 6 0 -0.205757 -0.236785 -0.092451 5 1 0 -0.681438 1.781006 -0.724360 6 1 0 -0.682295 -0.701981 -0.952947 7 6 0 1.215734 1.041201 2.141527 8 1 0 2.302987 1.021440 2.135476 9 1 0 0.877841 1.575133 3.037030 10 6 0 0.778833 -0.437416 2.172546 11 1 0 1.511015 -1.030316 2.730168 12 1 0 -0.185142 -0.548338 2.690757 13 1 0 0.680087 -2.048108 0.629447 14 1 0 0.900157 2.822201 0.848357 15 6 0 2.684331 -0.314948 -0.011801 16 1 0 2.571853 -1.119943 -0.719894 17 6 0 2.624629 1.046297 -0.273025 18 1 0 2.288565 1.534064 -1.172701 19 6 0 4.404008 0.701711 1.068037 20 1 0 5.379811 0.614661 0.559681 21 1 0 4.543418 0.980843 2.122861 22 8 0 3.619301 1.708936 0.431607 23 8 0 3.682717 -0.519858 0.961148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386822 0.000000 3 C 2.394583 2.721632 0.000000 4 C 1.410022 2.403369 1.386473 0.000000 5 H 1.088559 2.146534 3.380626 2.167271 0.000000 6 H 2.168496 3.374009 2.160004 1.088094 2.493487 7 C 2.540436 1.519094 2.514661 2.940159 3.515662 8 H 3.264323 2.128681 2.956818 3.583376 4.202666 9 H 3.219748 2.166683 3.424685 3.775033 4.076983 10 C 2.849089 2.536274 1.517720 2.477878 3.930122 11 H 3.875982 3.422335 2.168130 3.397672 4.964288 12 H 3.171308 3.065245 2.125439 2.800667 4.163554 13 H 3.384490 3.802209 1.088828 2.141669 4.283534 14 H 2.141655 1.088905 3.805007 3.386083 2.461498 15 C 3.227795 2.968446 2.315502 2.892269 4.028544 16 H 3.657140 3.757470 2.469164 2.981404 4.358833 17 C 2.825257 2.315681 3.037458 3.112875 3.416662 18 H 2.769760 2.579325 3.585757 3.244147 3.013786 19 C 4.726684 3.811648 4.163902 4.845352 5.499030 20 H 5.615187 4.783721 5.037154 5.687601 6.304591 21 H 5.174171 4.070746 4.602845 5.380046 6.003837 22 O 3.861425 2.911714 4.048031 4.323371 4.453966 23 O 4.320404 3.712204 3.119033 4.038618 5.213518 6 7 8 9 10 6 H 0.000000 7 C 4.027028 0.000000 8 H 4.628223 1.087450 0.000000 9 H 4.851720 1.095984 1.774941 0.000000 10 C 3.460288 1.542126 2.110138 2.192598 0.000000 11 H 4.299273 2.173677 2.278285 2.698785 1.094789 12 H 3.680672 2.188776 2.993882 2.399785 1.100043 13 H 2.484374 3.480967 3.784714 4.354703 2.232764 14 H 4.262476 2.223474 2.620562 2.519120 3.520412 15 C 3.517061 2.938152 2.557764 4.016364 2.901257 16 H 3.289146 3.833709 3.579238 4.924184 3.470875 17 C 3.801909 2.795545 2.430010 3.779868 3.404290 18 H 3.724808 3.518237 3.347690 4.440007 4.166138 19 C 5.650239 3.381231 2.378222 4.132028 3.957201 20 H 6.385195 4.474786 3.480725 5.227571 4.987705 21 H 6.292898 3.328285 2.240835 3.824310 4.023187 22 O 5.121839 3.024373 2.260199 3.784407 3.963074 23 O 4.769723 3.149001 2.378719 4.070087 3.147511 11 12 13 14 15 11 H 0.000000 12 H 1.763748 0.000000 13 H 2.477776 2.692013 0.000000 14 H 4.330848 3.991597 4.880191 0.000000 15 C 3.067053 3.948692 2.726176 3.710101 0.000000 16 H 3.610586 4.422702 2.502196 4.560096 1.077990 17 C 3.817280 4.384254 3.764445 2.717560 1.387368 18 H 4.734239 5.038049 4.320521 2.769774 2.218821 19 C 3.759256 5.025549 4.649887 4.101427 2.270889 20 H 4.731231 6.071471 5.402093 5.002385 2.907985 21 H 3.689045 5.002019 5.131292 4.276483 3.113208 22 O 4.151114 4.967176 4.774254 2.967622 2.273078 23 O 2.847155 4.237063 3.385463 4.350255 1.409040 16 17 18 19 20 16 H 0.000000 17 C 2.212482 0.000000 18 H 2.707221 1.077160 0.000000 19 C 3.141960 2.254635 3.191993 0.000000 20 H 3.539886 2.910453 3.660909 1.103719 0.000000 21 H 4.047422 3.070229 4.031271 1.100001 1.810296 22 O 3.228879 1.387433 2.091709 1.426643 2.076833 23 O 2.102385 2.257338 3.273464 1.422644 2.080489 21 22 23 21 H 0.000000 22 O 2.060206 0.000000 23 O 2.083863 2.291714 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 1.971916 -1.144884 -0.316708 2 6 0 0.982514 -1.262985 0.647870 3 6 0 1.423876 1.181456 -0.464420 4 6 0 2.152002 0.104172 -0.945668 5 1 0 2.405203 -2.040157 -0.759101 6 1 0 2.683283 0.162900 -1.893424 7 6 0 0.581733 -0.094578 1.532091 8 1 0 -0.496538 0.030426 1.466878 9 1 0 0.851953 -0.285245 2.576987 10 6 0 1.179835 1.236169 1.032552 11 1 0 0.514081 2.064974 1.294118 12 1 0 2.146491 1.435808 1.518160 13 1 0 1.467630 2.133027 -0.991814 14 1 0 0.706765 -2.252239 1.009883 15 6 0 -0.712045 0.496312 -1.038848 16 1 0 -0.505920 0.961854 -1.989030 17 6 0 -0.801975 -0.862274 -0.772484 18 1 0 -0.515802 -1.682547 -1.409297 19 6 0 -2.541511 0.136099 0.257392 20 1 0 -3.498016 0.123823 -0.293194 21 1 0 -2.718473 0.287845 1.332408 22 8 0 -1.868995 -1.109404 0.079200 23 8 0 -1.688346 1.149729 -0.260853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9672765 1.0046342 0.9340002 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 651.7140317316 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= 1.000000 -0.000058 -0.000018 0.000012 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.480118818 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002371 -0.000006291 -0.000006967 2 6 -0.003057170 0.001122416 0.001859550 3 6 -0.005433199 -0.001702795 0.002012882 4 6 0.000005056 -0.000002791 0.000002986 5 1 -0.000000119 -0.000001085 -0.000001187 6 1 0.000000994 -0.000000380 -0.000000895 7 6 -0.000158104 -0.007289573 -0.005984400 8 1 0.000255538 0.010826496 0.008913324 9 1 -0.000000880 -0.000000573 0.000000787 10 6 0.000008673 0.000010424 0.000004979 11 1 -0.000003813 -0.000000194 -0.000001953 12 1 -0.000003503 0.000004429 -0.000003443 13 1 0.000001650 0.000000505 -0.000000127 14 1 0.000001150 -0.000000354 -0.000000687 15 6 0.005443754 0.001714061 -0.002009644 16 1 -0.000000641 -0.000000827 0.000001178 17 6 0.003046709 -0.001141935 -0.001863178 18 1 0.000003860 -0.000000183 -0.000000606 19 6 -0.000005539 0.000008594 -0.000003536 20 1 -0.000001734 -0.000002683 -0.000000835 21 1 -0.000091013 -0.003545569 -0.002914525 22 8 0.000001144 0.000003130 0.000010117 23 8 -0.000015184 0.000005179 -0.000013818 ------------------------------------------------------------------- Cartesian Forces: Max 0.010826496 RMS 0.002431617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005155027 RMS 0.000499619 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 38 39 40 41 42 43 44 45 46 47 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 --- -0.00096 0.00184 0.00356 0.00474 0.01245 Eigenvalues --- 0.01394 0.01404 0.01521 0.01587 0.01660 Eigenvalues --- 0.01905 0.02111 0.02305 0.02380 0.02613 Eigenvalues --- 0.03144 0.03302 0.03428 0.03869 0.04310 Eigenvalues --- 0.04400 0.04634 0.04891 0.05201 0.05296 Eigenvalues --- 0.05792 0.05868 0.06424 0.07128 0.07387 Eigenvalues --- 0.08874 0.09247 0.10697 0.11804 0.11941 Eigenvalues --- 0.12309 0.14833 0.16286 0.17756 0.19829 Eigenvalues --- 0.22808 0.23938 0.26329 0.27346 0.29231 Eigenvalues --- 0.30140 0.31921 0.32131 0.32622 0.32940 Eigenvalues --- 0.34399 0.35290 0.35305 0.35455 0.35482 Eigenvalues --- 0.36174 0.38192 0.38352 0.41121 0.41192 Eigenvalues --- 0.435121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D54 D53 D55 D66 1 0.45631 -0.43792 -0.42231 -0.41331 0.39760 R18 A25 D89 D91 A19 1 0.14091 -0.13835 0.05734 0.05663 0.05600 RFO step: Lambda0=2.440232793D-09 Lambda=-2.38425710D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00016640 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016638 SLEqS3 Cycle: 691 Max:0.339657E-08 RMS:0.586070E-09 Conv:0.836727E-12 SLEqS3 Cycle: 691 Max:0.670261E-07 RMS:0.117522E-07 Conv:0.836727E-12 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62071 0.00023 0.00000 0.00001 0.00000 2.62071 R2 2.66456 0.00025 0.00000 -0.00001 0.00000 2.66455 R3 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R4 2.87067 0.00007 0.00000 0.00003 0.00000 2.87067 R5 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R6 4.37600 0.00369 0.00000 0.00000 0.00000 4.37600 R7 2.62006 0.00002 0.00000 -0.00002 0.00000 2.62005 R8 2.86807 0.00008 0.00000 0.00003 0.00000 2.86808 R9 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R10 4.37566 0.00516 0.00000 0.00000 0.00000 4.37566 R11 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 R12 2.05498 0.00035 0.00000 0.00000 0.00000 2.05498 R13 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R14 2.91420 0.00011 0.00000 -0.00004 0.00000 2.91419 R15 4.23456 0.00034 0.00000 -0.00002 0.00000 4.23456 R16 2.06885 0.00010 0.00000 0.00000 0.00000 2.06885 R17 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 R18 6.97128 0.00042 0.00000 -0.00004 0.00000 6.97128 R19 2.03711 0.00000 0.00000 0.00000 0.00000 2.03711 R20 2.62175 -0.00044 0.00000 -0.00001 0.00000 2.62175 R21 2.66270 -0.00037 0.00000 -0.00008 -0.00001 2.66269 R22 2.03554 0.00000 0.00000 0.00000 0.00000 2.03554 R23 2.62187 -0.00013 0.00000 0.00004 0.00000 2.62187 R24 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 R25 2.07870 -0.00002 0.00000 -0.00002 0.00000 2.07870 R26 2.69596 -0.00001 0.00000 -0.00003 0.00000 2.69596 R27 2.68841 -0.00032 0.00000 0.00000 0.00000 2.68841 A1 2.06781 0.00018 0.00000 0.00001 0.00000 2.06782 A2 2.09047 -0.00010 0.00000 -0.00001 0.00000 2.09047 A3 2.09028 -0.00005 0.00000 0.00001 0.00000 2.09028 A4 2.12654 -0.00010 0.00000 0.00005 0.00000 2.12654 A5 2.08204 0.00004 0.00000 -0.00003 0.00000 2.08204 A6 1.67944 0.00036 0.00000 0.00002 0.00000 1.67944 A7 2.02465 0.00005 0.00000 0.00000 0.00000 2.02465 A8 1.59141 -0.00014 0.00000 -0.00006 -0.00001 1.59141 A9 1.73754 -0.00022 0.00000 0.00000 0.00000 1.73755 A10 2.04296 -0.00003 0.00000 -0.00004 0.00000 2.04295 A11 2.08268 0.00006 0.00000 0.00003 0.00000 2.08268 A12 1.74002 0.00013 0.00000 -0.00009 -0.00001 1.74001 A13 2.04059 0.00005 0.00000 0.00000 0.00000 2.04059 A14 1.67803 -0.00032 0.00000 0.00015 0.00001 1.67805 A15 1.74721 0.00003 0.00000 -0.00004 0.00000 1.74721 A16 2.05600 -0.00006 0.00000 -0.00003 0.00000 2.05600 A17 2.09290 0.00003 0.00000 0.00001 0.00000 2.09290 A18 2.11393 0.00003 0.00000 0.00002 0.00000 2.11393 A19 1.89137 0.00002 0.00000 0.00002 0.00000 1.89137 A20 1.93487 0.00004 0.00000 0.00004 0.00000 1.93487 A21 1.95287 -0.00005 0.00000 -0.00009 -0.00001 1.95286 A22 1.89826 -0.00003 0.00000 0.00000 0.00000 1.89826 A23 1.83998 0.00013 0.00000 0.00003 0.00000 1.83999 A24 1.94263 -0.00010 0.00000 0.00000 0.00000 1.94263 A25 3.14151 0.00014 0.00000 0.00023 0.00002 3.14153 A26 1.92917 0.00025 0.00000 0.00001 0.00000 1.92917 A27 1.93984 0.00009 0.00000 0.00002 0.00000 1.93984 A28 1.87618 -0.00018 0.00000 -0.00006 -0.00001 1.87617 A29 1.91775 -0.00022 0.00000 0.00006 0.00001 1.91775 A30 1.93309 -0.00006 0.00000 -0.00004 0.00000 1.93309 A31 1.86660 0.00011 0.00000 0.00001 0.00000 1.86661 A32 1.74229 0.00023 0.00000 -0.00009 -0.00001 1.74228 A33 1.48519 0.00036 0.00000 0.00001 0.00000 1.48519 A34 1.87750 -0.00030 0.00000 0.00005 0.00000 1.87751 A35 1.94438 -0.00039 0.00000 -0.00018 -0.00002 1.94436 A36 2.21997 -0.00008 0.00000 -0.00001 0.00000 2.21997 A37 2.00303 -0.00004 0.00000 0.00004 0.00000 2.00304 A38 1.87884 0.00028 0.00000 0.00003 0.00000 1.87884 A39 1.81034 -0.00005 0.00000 0.00000 0.00000 1.81034 A40 1.59691 0.00011 0.00000 0.00004 0.00000 1.59692 A41 1.75718 -0.00019 0.00000 -0.00001 0.00000 1.75718 A42 2.23317 -0.00002 0.00000 0.00002 0.00000 2.23317 A43 1.91998 -0.00003 0.00000 -0.00003 0.00000 1.91998 A44 2.01705 0.00010 0.00000 -0.00001 0.00000 2.01705 A45 1.92798 0.00011 0.00000 0.00005 0.00000 1.92798 A46 1.91400 -0.00001 0.00000 0.00001 0.00000 1.91400 A47 1.92401 -0.00007 0.00000 -0.00003 0.00000 1.92401 A48 1.89477 -0.00007 0.00000 0.00002 0.00000 1.89477 A49 1.93285 -0.00015 0.00000 -0.00006 -0.00001 1.93284 A50 1.86903 0.00019 0.00000 0.00000 0.00000 1.86903 A51 0.62167 -0.00003 0.00000 0.00007 0.00001 0.62168 A52 1.45381 0.00056 0.00000 -0.00008 -0.00001 1.45380 A53 1.48604 0.00056 0.00000 0.00019 0.00002 1.48606 A54 1.85845 -0.00022 0.00000 -0.00003 0.00000 1.85845 A55 1.86111 -0.00022 0.00000 -0.00001 0.00000 1.86111 D1 -0.54238 0.00012 0.00000 0.00007 0.00001 -0.54238 D2 2.94688 0.00015 0.00000 0.00002 0.00000 2.94689 D3 1.12069 0.00018 0.00000 0.00002 0.00000 1.12069 D4 2.87937 0.00001 0.00000 0.00003 0.00000 2.87937 D5 0.08546 0.00004 0.00000 -0.00002 0.00000 0.08545 D6 -1.74074 0.00007 0.00000 -0.00002 0.00000 -1.74074 D7 0.11629 -0.00001 0.00000 0.00002 0.00000 0.11629 D8 -2.81237 -0.00005 0.00000 0.00003 0.00000 -2.81236 D9 2.97775 0.00009 0.00000 0.00005 0.00001 2.97775 D10 0.04910 0.00005 0.00000 0.00006 0.00001 0.04910 D11 2.22352 0.00008 0.00000 -0.00022 -0.00002 2.22350 D12 -1.97769 0.00007 0.00000 -0.00019 -0.00002 -1.97771 D13 0.20222 -0.00007 0.00000 -0.00022 -0.00002 0.20220 D14 -1.25503 0.00005 0.00000 -0.00018 -0.00002 -1.25505 D15 0.82694 0.00004 0.00000 -0.00015 -0.00001 0.82693 D16 3.00686 -0.00010 0.00000 -0.00018 -0.00002 3.00684 D17 0.51179 -0.00026 0.00000 -0.00021 -0.00002 0.51177 D18 2.59376 -0.00026 0.00000 -0.00017 -0.00002 2.59374 D19 -1.50951 -0.00041 0.00000 -0.00020 -0.00002 -1.50953 D20 -1.26699 0.00006 0.00000 0.00021 0.00002 -1.26697 D21 0.99787 0.00007 0.00000 0.00025 0.00002 0.99789 D22 3.02902 0.00017 0.00000 0.00024 0.00002 3.02905 D23 0.86602 -0.00002 0.00000 0.00025 0.00003 0.86605 D24 3.13088 -0.00002 0.00000 0.00029 0.00003 3.13091 D25 -1.12115 0.00009 0.00000 0.00028 0.00003 -1.12112 D26 2.90153 -0.00003 0.00000 0.00024 0.00002 2.90156 D27 -1.11680 -0.00002 0.00000 0.00027 0.00003 -1.11677 D28 0.91436 0.00008 0.00000 0.00027 0.00003 0.91439 D29 0.62105 -0.00020 0.00000 0.00001 0.00000 0.62105 D30 -2.73618 -0.00016 0.00000 0.00000 0.00000 -2.73618 D31 -3.03619 -0.00003 0.00000 0.00000 0.00000 -3.03619 D32 -0.11024 0.00001 0.00000 -0.00001 0.00000 -0.11024 D33 -1.16048 0.00011 0.00000 -0.00010 -0.00001 -1.16049 D34 1.76547 0.00015 0.00000 -0.00011 -0.00001 1.76546 D35 -0.90691 0.00016 0.00000 -0.00019 -0.00002 -0.90693 D36 -3.04124 0.00020 0.00000 -0.00028 -0.00003 -3.04126 D37 1.20479 0.00013 0.00000 -0.00027 -0.00003 1.20476 D38 2.73777 -0.00001 0.00000 -0.00019 -0.00002 2.73775 D39 0.60344 0.00003 0.00000 -0.00028 -0.00003 0.60341 D40 -1.43372 -0.00004 0.00000 -0.00027 -0.00003 -1.43375 D41 0.91159 0.00012 0.00000 -0.00022 -0.00002 0.91157 D42 -1.22274 0.00016 0.00000 -0.00031 -0.00003 -1.22277 D43 3.02328 0.00009 0.00000 -0.00030 -0.00003 3.02325 D44 -1.51332 -0.00009 0.00000 0.00029 0.00003 -1.51329 D45 0.71261 -0.00009 0.00000 0.00029 0.00003 0.71264 D46 2.76788 -0.00016 0.00000 0.00026 0.00003 2.76790 D47 2.69560 0.00000 0.00000 0.00031 0.00003 2.69563 D48 -1.36165 0.00000 0.00000 0.00031 0.00003 -1.36161 D49 0.69362 -0.00007 0.00000 0.00028 0.00003 0.69365 D50 0.62223 0.00002 0.00000 0.00028 0.00003 0.62226 D51 2.84816 0.00002 0.00000 0.00028 0.00003 2.84819 D52 -1.37976 -0.00005 0.00000 0.00025 0.00002 -1.37973 D53 0.18474 0.00001 0.00000 0.00068 0.00009 0.18483 D54 -1.92013 -0.00003 0.00000 0.00062 0.00008 -1.92004 D55 2.27814 0.00003 0.00000 0.00060 0.00008 2.27822 D56 0.46918 -0.00006 0.00000 0.00025 0.00003 0.46921 D57 2.61641 0.00007 0.00000 0.00031 0.00003 2.61644 D58 -1.60833 0.00003 0.00000 0.00034 0.00003 -1.60829 D59 -1.58315 -0.00014 0.00000 0.00025 0.00003 -1.58312 D60 0.56408 -0.00001 0.00000 0.00032 0.00003 0.56411 D61 2.62253 -0.00005 0.00000 0.00034 0.00003 2.62256 D62 2.64479 -0.00013 0.00000 0.00024 0.00002 2.64481 D63 -1.49117 0.00001 0.00000 0.00030 0.00003 -1.49114 D64 0.56728 -0.00003 0.00000 0.00033 0.00003 0.56731 D65 -2.53721 -0.00009 0.00000 -0.00077 -0.00010 -2.53730 D66 -0.94873 0.00010 0.00000 -0.00035 -0.00006 -0.94879 D67 1.64945 0.00026 0.00000 -0.00011 -0.00001 1.64944 D68 -0.49148 0.00003 0.00000 -0.00017 -0.00002 -0.49150 D69 -2.59072 0.00016 0.00000 -0.00016 -0.00002 -2.59073 D70 0.36088 -0.00003 0.00000 0.00003 0.00000 0.36088 D71 -1.12727 -0.00020 0.00000 0.00042 0.00004 -1.12723 D72 0.30474 -0.00016 0.00000 -0.00025 -0.00002 0.30472 D73 -1.49256 -0.00025 0.00000 -0.00031 -0.00003 -1.49259 D74 2.17179 -0.00040 0.00000 -0.00026 -0.00003 2.17176 D75 2.00364 0.00005 0.00000 -0.00020 -0.00002 2.00362 D76 0.20634 -0.00005 0.00000 -0.00026 -0.00003 0.20632 D77 -2.41250 -0.00020 0.00000 -0.00022 -0.00002 -2.41252 D78 -1.79253 0.00031 0.00000 -0.00008 -0.00001 -1.79254 D79 2.69335 0.00022 0.00000 -0.00014 -0.00001 2.69334 D80 0.07451 0.00007 0.00000 -0.00010 -0.00001 0.07450 D81 -2.26275 0.00039 0.00000 0.00002 0.00000 -2.26275 D82 2.36985 0.00016 0.00000 0.00008 0.00001 2.36986 D83 -0.20829 -0.00003 0.00000 0.00000 0.00000 -0.20829 D84 1.99186 -0.00023 0.00000 0.00016 0.00002 1.99188 D85 0.08941 -0.00008 0.00000 0.00017 0.00002 0.08943 D86 -2.60056 -0.00018 0.00000 0.00019 0.00002 -2.60054 D87 3.08101 0.00001 0.00000 -0.00016 -0.00002 3.08100 D88 -2.57803 -0.00006 0.00000 -0.00010 -0.00001 -2.57804 D89 0.98176 0.00000 0.00000 -0.00022 -0.00002 0.98173 D90 1.60590 -0.00007 0.00000 -0.00016 -0.00002 1.60589 D91 -1.06549 -0.00010 0.00000 -0.00020 -0.00002 -1.06551 D92 -0.44135 -0.00017 0.00000 -0.00014 -0.00001 -0.44136 D93 1.87071 0.00007 0.00000 -0.00019 -0.00002 1.87069 D94 -2.30456 0.00015 0.00000 -0.00011 -0.00001 -2.30457 D95 -0.21695 0.00005 0.00000 -0.00016 -0.00002 -0.21697 D96 -1.81900 -0.00009 0.00000 0.00010 0.00001 -1.81899 D97 2.32520 -0.00008 0.00000 0.00010 0.00001 2.32521 D98 0.26221 -0.00002 0.00000 0.00011 0.00001 0.26222 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-5.200199D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3868 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0003 ! ! R3 R(1,5) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5191 -DE/DX = 0.0001 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.3157 -DE/DX = 0.0037 ! ! R7 R(3,4) 1.3865 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5177 -DE/DX = 0.0001 ! ! R9 R(3,13) 1.0888 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3155 -DE/DX = 0.0052 ! ! R11 R(4,6) 1.0881 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0874 -DE/DX = 0.0004 ! ! R13 R(7,9) 1.096 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5421 -DE/DX = 0.0001 ! ! R15 R(8,21) 2.2408 -DE/DX = 0.0003 ! ! R16 R(10,11) 1.0948 -DE/DX = 0.0001 ! ! R17 R(10,12) 1.1 -DE/DX = 0.0 ! ! R18 R(11,21) 3.689 -DE/DX = 0.0004 ! ! R19 R(15,16) 1.078 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3874 -DE/DX = -0.0004 ! ! R21 R(15,23) 1.409 -DE/DX = -0.0004 ! ! R22 R(17,18) 1.0772 -DE/DX = 0.0 ! ! R23 R(17,22) 1.3874 -DE/DX = -0.0001 ! ! R24 R(19,20) 1.1037 -DE/DX = 0.0 ! ! R25 R(19,21) 1.1 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4266 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4226 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 118.4771 -DE/DX = 0.0002 ! ! A2 A(2,1,5) 119.7752 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 119.7642 -DE/DX = -0.0001 ! ! A4 A(1,2,7) 121.8416 -DE/DX = -0.0001 ! ! A5 A(1,2,14) 119.2923 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.2247 -DE/DX = 0.0004 ! ! A7 A(7,2,14) 116.0041 -DE/DX = 0.0 ! ! A8 A(7,2,17) 91.1813 -DE/DX = -0.0001 ! ! A9 A(14,2,17) 99.554 -DE/DX = -0.0002 ! ! A10 A(4,3,10) 117.0528 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.3287 -DE/DX = 0.0001 ! ! A12 A(4,3,15) 99.6958 -DE/DX = 0.0001 ! ! A13 A(10,3,13) 116.9173 -DE/DX = 0.0001 ! ! A14 A(10,3,15) 96.1442 -DE/DX = -0.0003 ! ! A15 A(13,3,15) 100.1078 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.8004 -DE/DX = -0.0001 ! ! A17 A(1,4,6) 119.9143 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.1191 -DE/DX = 0.0 ! ! A19 A(2,7,8) 108.3675 -DE/DX = 0.0 ! ! A20 A(2,7,9) 110.8598 -DE/DX = 0.0 ! ! A21 A(2,7,10) 111.8913 -DE/DX = -0.0001 ! ! A22 A(8,7,9) 108.7624 -DE/DX = 0.0 ! ! A23 A(8,7,10) 105.4233 -DE/DX = 0.0001 ! ! A24 A(9,7,10) 111.3047 -DE/DX = -0.0001 ! ! A25 A(7,8,21) 179.9951 -DE/DX = 0.0001 ! ! A26 A(3,10,7) 110.5335 -DE/DX = 0.0003 ! ! A27 A(3,10,11) 111.1447 -DE/DX = 0.0001 ! ! A28 A(3,10,12) 107.497 -DE/DX = -0.0002 ! ! A29 A(7,10,11) 109.8789 -DE/DX = -0.0002 ! ! A30 A(7,10,12) 110.7582 -DE/DX = -0.0001 ! ! A31 A(11,10,12) 106.9486 -DE/DX = 0.0001 ! ! A32 A(10,11,21) 99.8256 -DE/DX = 0.0002 ! ! A33 A(3,15,16) 85.0951 -DE/DX = 0.0004 ! ! A34 A(3,15,17) 107.573 -DE/DX = -0.0003 ! ! A35 A(3,15,23) 111.4048 -DE/DX = -0.0004 ! ! A36 A(16,15,17) 127.1947 -DE/DX = -0.0001 ! ! A37 A(16,15,23) 114.7653 -DE/DX = 0.0 ! ! A38 A(17,15,23) 107.6494 -DE/DX = 0.0003 ! ! A39 A(2,17,15) 103.725 -DE/DX = -0.0001 ! ! A40 A(2,17,18) 91.4963 -DE/DX = 0.0001 ! ! A41 A(2,17,22) 100.6791 -DE/DX = -0.0002 ! ! A42 A(15,17,18) 127.9512 -DE/DX = 0.0 ! ! A43 A(15,17,22) 110.0068 -DE/DX = 0.0 ! ! A44 A(18,17,22) 115.5683 -DE/DX = 0.0001 ! ! A45 A(20,19,21) 110.4649 -DE/DX = 0.0001 ! ! A46 A(20,19,22) 109.6641 -DE/DX = 0.0 ! ! A47 A(20,19,23) 110.2379 -DE/DX = -0.0001 ! ! A48 A(21,19,22) 108.5624 -DE/DX = -0.0001 ! ! A49 A(21,19,23) 110.7442 -DE/DX = -0.0002 ! ! A50 A(22,19,23) 107.0876 -DE/DX = 0.0002 ! ! A51 A(8,21,11) 35.6193 -DE/DX = 0.0 ! ! A52 A(8,21,19) 83.2973 -DE/DX = 0.0006 ! ! A53 A(11,21,19) 85.1438 -DE/DX = 0.0006 ! ! A54 A(17,22,19) 106.4812 -DE/DX = -0.0002 ! ! A55 A(15,23,19) 106.6338 -DE/DX = -0.0002 ! ! D1 D(4,1,2,7) -31.0763 -DE/DX = 0.0001 ! ! D2 D(4,1,2,14) 168.8441 -DE/DX = 0.0002 ! ! D3 D(4,1,2,17) 64.211 -DE/DX = 0.0002 ! ! D4 D(5,1,2,7) 164.9758 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 4.8962 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.7369 -DE/DX = 0.0001 ! ! D7 D(2,1,4,3) 6.6627 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -161.1367 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.6123 -DE/DX = 0.0001 ! ! D10 D(5,1,4,6) 2.813 -DE/DX = 0.0001 ! ! D11 D(1,2,7,8) 127.3983 -DE/DX = 0.0001 ! ! D12 D(1,2,7,9) -113.3134 -DE/DX = 0.0001 ! ! D13 D(1,2,7,10) 11.5866 -DE/DX = -0.0001 ! ! D14 D(14,2,7,8) -71.9081 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 47.3802 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 172.2802 -DE/DX = -0.0001 ! ! D17 D(17,2,7,8) 29.3233 -DE/DX = -0.0003 ! ! D18 D(17,2,7,9) 148.6115 -DE/DX = -0.0003 ! ! D19 D(17,2,7,10) -86.4885 -DE/DX = -0.0004 ! ! D20 D(1,2,17,15) -72.5931 -DE/DX = 0.0001 ! ! D21 D(1,2,17,18) 57.1735 -DE/DX = 0.0001 ! ! D22 D(1,2,17,22) 173.5501 -DE/DX = 0.0002 ! ! D23 D(7,2,17,15) 49.6196 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) 179.3862 -DE/DX = 0.0 ! ! D25 D(7,2,17,22) -64.2372 -DE/DX = 0.0001 ! ! D26 D(14,2,17,15) 166.2457 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -63.9877 -DE/DX = 0.0 ! ! D28 D(14,2,17,22) 52.389 -DE/DX = 0.0001 ! ! D29 D(10,3,4,1) 35.5835 -DE/DX = -0.0002 ! ! D30 D(10,3,4,6) -156.7717 -DE/DX = -0.0002 ! ! D31 D(13,3,4,1) -173.961 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -6.3162 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.4906 -DE/DX = 0.0001 ! ! D34 D(15,3,4,6) 101.1542 -DE/DX = 0.0001 ! ! D35 D(4,3,10,7) -51.9619 -DE/DX = 0.0002 ! ! D36 D(4,3,10,11) -174.25 -DE/DX = 0.0002 ! ! D37 D(4,3,10,12) 69.0292 -DE/DX = 0.0001 ! ! D38 D(13,3,10,7) 156.8627 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 34.5746 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -82.1463 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 52.2303 -DE/DX = 0.0001 ! ! D42 D(15,3,10,11) -70.0578 -DE/DX = 0.0002 ! ! D43 D(15,3,10,12) 173.2213 -DE/DX = 0.0001 ! ! D44 D(4,3,15,16) -86.7071 -DE/DX = -0.0001 ! ! D45 D(4,3,15,17) 40.8297 -DE/DX = -0.0001 ! ! D46 D(4,3,15,23) 158.5877 -DE/DX = -0.0002 ! ! D47 D(10,3,15,16) 154.4467 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -78.0165 -DE/DX = 0.0 ! ! D49 D(10,3,15,23) 39.7415 -DE/DX = -0.0001 ! ! D50 D(13,3,15,16) 35.6511 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 163.1878 -DE/DX = 0.0 ! ! D52 D(13,3,15,23) -79.0542 -DE/DX = 0.0 ! ! D53 D(2,7,8,21) 10.585 -DE/DX = 0.0 ! ! D54 D(9,7,8,21) -110.0151 -DE/DX = 0.0 ! ! D55 D(10,7,8,21) 130.5279 -DE/DX = 0.0 ! ! D56 D(2,7,10,3) 26.8823 -DE/DX = -0.0001 ! ! D57 D(2,7,10,11) 149.9093 -DE/DX = 0.0001 ! ! D58 D(2,7,10,12) -92.1503 -DE/DX = 0.0 ! ! D59 D(8,7,10,3) -90.7077 -DE/DX = -0.0001 ! ! D60 D(8,7,10,11) 32.3193 -DE/DX = 0.0 ! ! D61 D(8,7,10,12) 150.2597 -DE/DX = 0.0 ! ! D62 D(9,7,10,3) 151.5353 -DE/DX = -0.0001 ! ! D63 D(9,7,10,11) -85.4377 -DE/DX = 0.0 ! ! D64 D(9,7,10,12) 32.5027 -DE/DX = 0.0 ! ! D65 D(7,8,21,11) -145.3712 -DE/DX = -0.0001 ! ! D66 D(7,8,21,19) -54.3582 -DE/DX = 0.0001 ! ! D67 D(3,10,11,21) 94.5067 -DE/DX = 0.0003 ! ! D68 D(7,10,11,21) -28.1599 -DE/DX = 0.0 ! ! D69 D(12,10,11,21) -148.4372 -DE/DX = 0.0002 ! ! D70 D(10,11,21,8) 20.677 -DE/DX = 0.0 ! ! D71 D(10,11,21,19) -64.5881 -DE/DX = -0.0002 ! ! D72 D(3,15,17,2) 17.4605 -DE/DX = -0.0002 ! ! D73 D(3,15,17,18) -85.5172 -DE/DX = -0.0003 ! ! D74 D(3,15,17,22) 124.4342 -DE/DX = -0.0004 ! ! D75 D(16,15,17,2) 114.8002 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 11.8225 -DE/DX = 0.0 ! ! D77 D(16,15,17,22) -138.2262 -DE/DX = -0.0002 ! ! D78 D(23,15,17,2) -102.7046 -DE/DX = 0.0003 ! ! D79 D(23,15,17,18) 154.3178 -DE/DX = 0.0002 ! ! D80 D(23,15,17,22) 4.2691 -DE/DX = 0.0001 ! ! D81 D(3,15,23,19) -129.6461 -DE/DX = 0.0004 ! ! D82 D(16,15,23,19) 135.7826 -DE/DX = 0.0002 ! ! D83 D(17,15,23,19) -11.9343 -DE/DX = 0.0 ! ! D84 D(2,17,22,19) 114.1254 -DE/DX = -0.0002 ! ! D85 D(15,17,22,19) 5.1229 -DE/DX = -0.0001 ! ! D86 D(18,17,22,19) -149.0011 -DE/DX = -0.0002 ! ! D87 D(20,19,21,8) 176.5289 -DE/DX = 0.0 ! ! D88 D(20,19,21,11) -147.7102 -DE/DX = -0.0001 ! ! D89 D(22,19,21,8) 56.2505 -DE/DX = 0.0 ! ! D90 D(22,19,21,11) 92.0114 -DE/DX = -0.0001 ! ! D91 D(23,19,21,8) -61.0484 -DE/DX = -0.0001 ! ! D92 D(23,19,21,11) -25.2874 -DE/DX = -0.0002 ! ! D93 D(20,19,22,17) 107.1838 -DE/DX = 0.0001 ! ! D94 D(21,19,22,17) -132.0417 -DE/DX = 0.0002 ! ! D95 D(23,19,22,17) -12.4303 -DE/DX = 0.0 ! ! D96 D(20,19,23,15) -104.2211 -DE/DX = -0.0001 ! ! D97 D(21,19,23,15) 133.224 -DE/DX = -0.0001 ! ! D98 D(22,19,23,15) 15.0237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182306 1.168210 0.024177 2 6 0 0.742746 1.745236 0.881263 3 6 0 0.602774 -0.970192 0.762359 4 6 0 -0.205757 -0.236785 -0.092451 5 1 0 -0.681438 1.781006 -0.724360 6 1 0 -0.682295 -0.701981 -0.952947 7 6 0 1.215734 1.041201 2.141527 8 1 0 2.302987 1.021440 2.135476 9 1 0 0.877841 1.575133 3.037030 10 6 0 0.778833 -0.437416 2.172546 11 1 0 1.511015 -1.030316 2.730168 12 1 0 -0.185142 -0.548338 2.690757 13 1 0 0.680087 -2.048108 0.629447 14 1 0 0.900157 2.822201 0.848357 15 6 0 2.684331 -0.314948 -0.011801 16 1 0 2.571853 -1.119943 -0.719894 17 6 0 2.624629 1.046297 -0.273025 18 1 0 2.288565 1.534064 -1.172701 19 6 0 4.404008 0.701711 1.068037 20 1 0 5.379811 0.614661 0.559681 21 1 0 4.543418 0.980843 2.122861 22 8 0 3.619301 1.708936 0.431607 23 8 0 3.682717 -0.519858 0.961148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386822 0.000000 3 C 2.394583 2.721632 0.000000 4 C 1.410022 2.403369 1.386473 0.000000 5 H 1.088559 2.146534 3.380626 2.167271 0.000000 6 H 2.168496 3.374009 2.160004 1.088094 2.493487 7 C 2.540436 1.519094 2.514661 2.940159 3.515662 8 H 3.264323 2.128681 2.956818 3.583376 4.202666 9 H 3.219748 2.166683 3.424685 3.775033 4.076983 10 C 2.849089 2.536274 1.517720 2.477878 3.930122 11 H 3.875982 3.422335 2.168130 3.397672 4.964288 12 H 3.171308 3.065245 2.125439 2.800667 4.163554 13 H 3.384490 3.802209 1.088828 2.141669 4.283534 14 H 2.141655 1.088905 3.805007 3.386083 2.461498 15 C 3.227795 2.968446 2.315502 2.892269 4.028544 16 H 3.657140 3.757470 2.469164 2.981404 4.358833 17 C 2.825257 2.315681 3.037458 3.112875 3.416662 18 H 2.769760 2.579325 3.585757 3.244147 3.013786 19 C 4.726684 3.811648 4.163902 4.845352 5.499030 20 H 5.615187 4.783721 5.037154 5.687601 6.304591 21 H 5.174171 4.070746 4.602845 5.380046 6.003837 22 O 3.861425 2.911714 4.048031 4.323371 4.453966 23 O 4.320404 3.712204 3.119033 4.038618 5.213518 6 7 8 9 10 6 H 0.000000 7 C 4.027028 0.000000 8 H 4.628223 1.087450 0.000000 9 H 4.851720 1.095984 1.774941 0.000000 10 C 3.460288 1.542126 2.110138 2.192598 0.000000 11 H 4.299273 2.173677 2.278285 2.698785 1.094789 12 H 3.680672 2.188776 2.993882 2.399785 1.100043 13 H 2.484374 3.480967 3.784714 4.354703 2.232764 14 H 4.262476 2.223474 2.620562 2.519120 3.520412 15 C 3.517061 2.938152 2.557764 4.016364 2.901257 16 H 3.289146 3.833709 3.579238 4.924184 3.470875 17 C 3.801909 2.795545 2.430010 3.779868 3.404290 18 H 3.724808 3.518237 3.347690 4.440007 4.166138 19 C 5.650239 3.381231 2.378222 4.132028 3.957201 20 H 6.385195 4.474786 3.480725 5.227571 4.987705 21 H 6.292898 3.328285 2.240835 3.824310 4.023187 22 O 5.121839 3.024373 2.260199 3.784407 3.963074 23 O 4.769723 3.149001 2.378719 4.070087 3.147511 11 12 13 14 15 11 H 0.000000 12 H 1.763748 0.000000 13 H 2.477776 2.692013 0.000000 14 H 4.330848 3.991597 4.880191 0.000000 15 C 3.067053 3.948692 2.726176 3.710101 0.000000 16 H 3.610586 4.422702 2.502196 4.560096 1.077990 17 C 3.817280 4.384254 3.764445 2.717560 1.387368 18 H 4.734239 5.038049 4.320521 2.769774 2.218821 19 C 3.759256 5.025549 4.649887 4.101427 2.270889 20 H 4.731231 6.071471 5.402093 5.002385 2.907985 21 H 3.689045 5.002019 5.131292 4.276483 3.113208 22 O 4.151114 4.967176 4.774254 2.967622 2.273078 23 O 2.847155 4.237063 3.385463 4.350255 1.409040 16 17 18 19 20 16 H 0.000000 17 C 2.212482 0.000000 18 H 2.707221 1.077160 0.000000 19 C 3.141960 2.254635 3.191993 0.000000 20 H 3.539886 2.910453 3.660909 1.103719 0.000000 21 H 4.047422 3.070229 4.031271 1.100001 1.810296 22 O 3.228879 1.387433 2.091709 1.426643 2.076833 23 O 2.102385 2.257338 3.273464 1.422644 2.080489 21 22 23 21 H 0.000000 22 O 2.060206 0.000000 23 O 2.083863 2.291714 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 1.971916 -1.144884 -0.316708 2 6 0 0.982514 -1.262985 0.647870 3 6 0 1.423876 1.181456 -0.464420 4 6 0 2.152002 0.104172 -0.945668 5 1 0 2.405203 -2.040157 -0.759101 6 1 0 2.683283 0.162900 -1.893424 7 6 0 0.581733 -0.094578 1.532091 8 1 0 -0.496538 0.030426 1.466878 9 1 0 0.851953 -0.285245 2.576987 10 6 0 1.179835 1.236169 1.032552 11 1 0 0.514081 2.064974 1.294118 12 1 0 2.146491 1.435808 1.518160 13 1 0 1.467630 2.133027 -0.991814 14 1 0 0.706765 -2.252239 1.009883 15 6 0 -0.712045 0.496312 -1.038848 16 1 0 -0.505920 0.961854 -1.989030 17 6 0 -0.801975 -0.862274 -0.772484 18 1 0 -0.515802 -1.682547 -1.409297 19 6 0 -2.541511 0.136099 0.257392 20 1 0 -3.498016 0.123823 -0.293194 21 1 0 -2.718473 0.287845 1.332408 22 8 0 -1.868995 -1.109404 0.079200 23 8 0 -1.688346 1.149729 -0.260853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9672765 1.0046342 0.9340002 ********************************************************************** 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 -- -19.17812 -19.17295 -10.29373 -10.24086 -10.23579 Alpha occ. eigenvalues -- -10.18662 -10.18627 -10.17565 -10.17457 -10.17179 Alpha occ. eigenvalues -- -10.16739 -1.10652 -1.01090 -0.83080 -0.76487 Alpha occ. eigenvalues -- -0.73363 -0.72636 -0.64458 -0.61150 -0.60092 Alpha occ. eigenvalues -- -0.58405 -0.53081 -0.51201 -0.49513 -0.47309 Alpha occ. eigenvalues -- -0.45327 -0.44984 -0.43605 -0.40570 -0.39489 Alpha occ. eigenvalues -- -0.38629 -0.38377 -0.36719 -0.35311 -0.34139 Alpha occ. eigenvalues -- -0.32994 -0.31848 -0.31237 -0.28626 -0.19816 Alpha occ. eigenvalues -- -0.18855 Alpha virt. eigenvalues -- -0.01056 0.00625 0.09203 0.10743 0.11604 Alpha virt. eigenvalues -- 0.12691 0.13469 0.14010 0.14436 0.15085 Alpha virt. eigenvalues -- 0.15863 0.17445 0.17557 0.19070 0.19309 Alpha virt. eigenvalues -- 0.20204 0.20439 0.24409 0.25050 0.27076 Alpha virt. eigenvalues -- 0.29305 0.30937 0.33357 0.36593 0.41612 Alpha virt. eigenvalues -- 0.46480 0.48369 0.49845 0.52247 0.53617 Alpha virt. eigenvalues -- 0.54253 0.54764 0.55597 0.57164 0.58181 Alpha virt. eigenvalues -- 0.60049 0.61549 0.63498 0.63605 0.65963 Alpha virt. eigenvalues -- 0.67916 0.70189 0.71694 0.74046 0.75053 Alpha virt. eigenvalues -- 0.76291 0.79087 0.80660 0.82004 0.82962 Alpha virt. eigenvalues -- 0.84959 0.85286 0.86306 0.87705 0.87969 Alpha virt. eigenvalues -- 0.88573 0.89915 0.90760 0.91169 0.92742 Alpha virt. eigenvalues -- 0.94740 0.97008 1.00682 1.02485 1.03204 Alpha virt. eigenvalues -- 1.04799 1.09666 1.10848 1.11584 1.13236 Alpha virt. eigenvalues -- 1.16369 1.18566 1.21006 1.23626 1.29272 Alpha virt. eigenvalues -- 1.33411 1.39066 1.41013 1.43595 1.45227 Alpha virt. eigenvalues -- 1.47944 1.50707 1.52627 1.55184 1.56740 Alpha virt. eigenvalues -- 1.61217 1.64646 1.66955 1.71187 1.76276 Alpha virt. eigenvalues -- 1.78192 1.80176 1.86724 1.88643 1.89901 Alpha virt. eigenvalues -- 1.92164 1.93253 1.96776 1.97170 1.97815 Alpha virt. eigenvalues -- 1.99985 2.01813 2.02506 2.06139 2.08222 Alpha virt. eigenvalues -- 2.10551 2.13572 2.17535 2.20515 2.25293 Alpha virt. eigenvalues -- 2.26326 2.27124 2.28013 2.30486 2.33502 Alpha virt. eigenvalues -- 2.39276 2.41153 2.43073 2.44176 2.46422 Alpha virt. eigenvalues -- 2.47169 2.50211 2.53234 2.60742 2.61929 Alpha virt. eigenvalues -- 2.65239 2.67831 2.68716 2.71772 2.73632 Alpha virt. eigenvalues -- 2.76434 2.79005 2.87123 2.88984 2.93738 Alpha virt. eigenvalues -- 3.10248 3.12045 4.01730 4.05640 4.15749 Alpha virt. eigenvalues -- 4.24855 4.29875 4.35483 4.36246 4.47168 Alpha virt. eigenvalues -- 4.52537 4.62669 4.82433 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17812 -19.17295 -10.29373 -10.24086 -10.23579 1 1 C 1S 0.00002 -0.00001 -0.00003 -0.00007 0.00001 2 2S 0.00010 -0.00004 -0.00009 -0.00008 0.00004 3 2PX 0.00001 0.00002 0.00002 0.00007 -0.00004 4 2PY 0.00001 0.00001 -0.00002 -0.00004 0.00000 5 2PZ -0.00002 -0.00001 0.00002 0.00003 0.00002 6 3S -0.00093 0.00043 0.00079 -0.00098 0.00109 7 3PX 0.00037 -0.00009 -0.00035 0.00053 -0.00022 8 3PY -0.00006 0.00023 0.00039 -0.00067 0.00075 9 3PZ -0.00028 -0.00006 0.00013 -0.00022 0.00012 10 4XX 0.00000 -0.00002 -0.00002 -0.00005 0.00002 11 4YY 0.00002 -0.00001 -0.00003 -0.00014 0.00004 12 4ZZ 0.00002 -0.00002 -0.00004 0.00000 0.00001 13 4XY 0.00000 0.00000 -0.00001 0.00001 0.00002 14 4XZ 0.00003 0.00000 -0.00001 -0.00002 0.00001 15 4YZ 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 16 2 C 1S -0.00001 0.00000 0.00006 -0.00025 0.00012 17 2S -0.00011 -0.00001 0.00019 -0.00096 0.00045 18 2PX -0.00006 -0.00001 -0.00003 0.00012 0.00001 19 2PY 0.00001 -0.00001 0.00008 -0.00016 0.00002 20 2PZ 0.00001 0.00001 0.00000 -0.00002 -0.00003 21 3S 0.00091 -0.00010 -0.00115 0.00409 -0.00297 22 3PX 0.00035 0.00009 -0.00011 -0.00130 0.00038 23 3PY 0.00008 -0.00003 -0.00078 0.00089 -0.00157 24 3PZ -0.00040 -0.00006 0.00016 -0.00075 0.00021 25 4XX 0.00005 -0.00001 0.00005 -0.00016 0.00006 26 4YY -0.00002 -0.00002 0.00005 -0.00037 0.00004 27 4ZZ 0.00002 -0.00001 0.00007 -0.00021 0.00012 28 4XY 0.00001 0.00000 0.00001 -0.00009 0.00005 29 4XZ -0.00002 0.00000 0.00000 0.00018 0.00000 30 4YZ 0.00000 0.00000 -0.00003 -0.00004 0.00000 31 3 C 1S 0.00000 -0.00003 -0.00003 0.00008 -0.00022 32 2S -0.00001 -0.00016 -0.00011 0.00027 -0.00087 33 2PX 0.00000 0.00002 0.00000 -0.00001 0.00010 34 2PY 0.00001 0.00000 0.00001 -0.00005 0.00011 35 2PZ 0.00002 0.00000 0.00003 0.00011 -0.00012 36 3S -0.00001 0.00104 0.00072 -0.00145 0.00414 37 3PX -0.00002 -0.00028 -0.00008 -0.00028 -0.00127 38 3PY -0.00002 -0.00030 -0.00020 0.00130 -0.00130 39 3PZ -0.00021 0.00028 -0.00004 0.00004 0.00099 40 4XX -0.00001 0.00000 -0.00002 0.00007 -0.00007 41 4YY 0.00000 -0.00003 -0.00003 0.00002 -0.00031 42 4ZZ -0.00002 -0.00002 -0.00004 0.00008 -0.00025 43 4XY 0.00000 -0.00001 -0.00001 -0.00002 0.00011 44 4XZ 0.00001 -0.00002 0.00000 -0.00001 0.00007 45 4YZ 0.00001 -0.00001 0.00000 -0.00002 0.00005 46 4 C 1S 0.00001 0.00002 -0.00002 -0.00009 -0.00008 47 2S 0.00002 0.00009 -0.00005 -0.00018 -0.00010 48 2PX -0.00001 -0.00001 0.00005 0.00005 0.00009 49 2PY -0.00002 -0.00001 0.00002 0.00003 -0.00003 50 2PZ 0.00000 -0.00001 -0.00002 0.00001 0.00000 51 3S -0.00004 -0.00076 -0.00035 0.00221 -0.00099 52 3PX -0.00004 0.00035 0.00004 -0.00086 0.00046 53 3PY -0.00002 0.00011 -0.00003 0.00019 0.00032 54 3PZ 0.00015 -0.00027 -0.00008 0.00074 -0.00081 55 4XX 0.00001 0.00001 -0.00003 -0.00007 -0.00007 56 4YY 0.00001 0.00002 -0.00003 -0.00005 -0.00004 57 4ZZ 0.00002 0.00003 -0.00004 -0.00008 -0.00012 58 4XY 0.00001 0.00001 -0.00001 -0.00001 -0.00002 59 4XZ 0.00000 0.00002 0.00000 -0.00002 0.00002 60 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00005 61 5 H 1S 0.00002 0.00000 0.00002 0.00002 0.00004 62 2S -0.00004 0.00003 0.00011 -0.00036 0.00017 63 6 H 1S 0.00002 0.00000 0.00001 0.00002 -0.00002 64 2S 0.00006 -0.00009 -0.00001 0.00019 -0.00037 65 7 C 1S -0.00001 -0.00001 0.00007 -0.00013 -0.00017 66 2S -0.00006 -0.00006 0.00022 -0.00027 -0.00040 67 2PX -0.00002 0.00001 -0.00003 0.00007 0.00008 68 2PY -0.00003 0.00003 -0.00001 0.00012 -0.00011 69 2PZ -0.00002 -0.00003 0.00000 0.00032 0.00018 70 3S 0.00038 0.00049 -0.00113 -0.00002 0.00273 71 3PX -0.00016 -0.00014 0.00116 -0.00031 0.00016 72 3PY 0.00012 0.00002 -0.00019 0.00071 -0.00004 73 3PZ 0.00012 -0.00004 -0.00036 -0.00123 -0.00176 74 4XX 0.00001 0.00000 0.00001 -0.00010 -0.00010 75 4YY 0.00002 0.00001 0.00012 -0.00011 -0.00011 76 4ZZ 0.00000 0.00001 0.00012 -0.00016 -0.00016 77 4XY 0.00002 -0.00002 0.00001 -0.00002 0.00002 78 4XZ 0.00002 0.00001 -0.00005 0.00002 -0.00002 79 4YZ -0.00002 -0.00001 0.00001 0.00000 0.00004 80 8 H 1S 0.00005 0.00002 -0.00007 -0.00010 -0.00022 81 2S -0.00040 -0.00025 0.00219 0.00022 -0.00002 82 9 H 1S -0.00004 -0.00002 0.00007 0.00015 0.00004 83 2S -0.00003 -0.00004 0.00010 0.00076 0.00049 84 10 C 1S 0.00000 0.00001 0.00002 0.00011 -0.00009 85 2S 0.00001 0.00004 0.00006 0.00029 0.00000 86 2PX 0.00001 -0.00007 -0.00003 -0.00005 0.00024 87 2PY 0.00001 -0.00002 -0.00004 -0.00001 0.00012 88 2PZ 0.00000 -0.00002 -0.00002 -0.00011 0.00023 89 3S 0.00000 -0.00043 -0.00021 -0.00138 -0.00215 90 3PX 0.00006 0.00028 0.00002 0.00074 -0.00079 91 3PY 0.00003 0.00021 0.00033 0.00036 0.00062 92 3PZ -0.00015 0.00039 0.00025 0.00047 0.00041 93 4XX 0.00000 0.00006 0.00004 0.00013 -0.00010 94 4YY -0.00001 0.00000 0.00000 0.00005 -0.00015 95 4ZZ 0.00001 0.00000 0.00003 0.00012 -0.00012 96 4XY -0.00001 0.00000 0.00000 -0.00004 -0.00003 97 4XZ 0.00000 0.00002 -0.00001 0.00000 -0.00004 98 4YZ 0.00001 -0.00001 0.00001 -0.00005 -0.00005 99 11 H 1S 0.00000 0.00013 0.00002 0.00012 -0.00003 100 2S 0.00004 -0.00023 -0.00021 0.00008 -0.00033 101 12 H 1S 0.00000 -0.00004 0.00000 -0.00003 0.00013 102 2S 0.00002 -0.00017 -0.00014 -0.00021 0.00061 103 13 H 1S -0.00001 -0.00003 -0.00003 -0.00006 -0.00001 104 2S -0.00004 0.00010 -0.00002 -0.00029 0.00005 105 14 H 1S 0.00003 0.00001 -0.00002 -0.00016 0.00001 106 2S -0.00001 0.00002 -0.00024 -0.00023 -0.00019 107 15 C 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0.00000 0.00000 0.00042 189 4YZ 0.00000 0.00000 0.00000 0.00163 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.70633 3 2PX 0.64799 4 2PY 0.73908 5 2PZ 0.68846 6 3S 0.50355 7 3PX 0.31779 8 3PY 0.21363 9 3PZ 0.28765 10 4XX -0.01224 11 4YY 0.00686 12 4ZZ -0.00891 13 4XY 0.00793 14 4XZ 0.00516 15 4YZ 0.00979 16 2 C 1S 1.99262 17 2S 0.70575 18 2PX 0.63051 19 2PY 0.72415 20 2PZ 0.66408 21 3S 0.58942 22 3PX 0.30561 23 3PY 0.22828 24 3PZ 0.28534 25 4XX -0.01290 26 4YY 0.00814 27 4ZZ -0.00790 28 4XY 0.00527 29 4XZ 0.00639 30 4YZ 0.00898 31 3 C 1S 1.99260 32 2S 0.70382 33 2PX 0.57649 34 2PY 0.73518 35 2PZ 0.70547 36 3S 0.60178 37 3PX 0.36242 38 3PY 0.24078 39 3PZ 0.23205 40 4XX -0.01870 41 4YY 0.00717 42 4ZZ -0.00104 43 4XY 0.00504 44 4XZ 0.00465 45 4YZ 0.01092 46 4 C 1S 1.99189 47 2S 0.70378 48 2PX 0.63632 49 2PY 0.75009 50 2PZ 0.69606 51 3S 0.50047 52 3PX 0.35486 53 3PY 0.19092 54 3PZ 0.28422 55 4XX -0.01437 56 4YY -0.00164 57 4ZZ 0.00266 58 4XY 0.00774 59 4XZ 0.00580 60 4YZ 0.00825 61 5 H 1S 0.53360 62 2S 0.35149 63 6 H 1S 0.53227 64 2S 0.35050 65 7 C 1S 1.99234 66 2S 0.68058 67 2PX 0.72957 68 2PY 0.68239 69 2PZ 0.70401 70 3S 0.59357 71 3PX 0.32914 72 3PY 0.24574 73 3PZ 0.31156 74 4XX 0.00705 75 4YY -0.00426 76 4ZZ 0.00686 77 4XY 0.00569 78 4XZ 0.00323 79 4YZ 0.00812 80 8 H 1S 0.53695 81 2S 0.30435 82 9 H 1S 0.52952 83 2S 0.33015 84 10 C 1S 1.99216 85 2S 0.68224 86 2PX 0.71931 87 2PY 0.70454 88 2PZ 0.68479 89 3S 0.58142 90 3PX 0.31770 91 3PY 0.29741 92 3PZ 0.25855 93 4XX 0.00438 94 4YY 0.00121 95 4ZZ -0.00239 96 4XY 0.00928 97 4XZ 0.00852 98 4YZ 0.00611 99 11 H 1S 0.53193 100 2S 0.32591 101 12 H 1S 0.52924 102 2S 0.32744 103 13 H 1S 0.53403 104 2S 0.34463 105 14 H 1S 0.53282 106 2S 0.33945 107 15 C 1S 1.99218 108 2S 0.70253 109 2PX 0.60492 110 2PY 0.72041 111 2PZ 0.67586 112 3S 0.49620 113 3PX 0.30082 114 3PY 0.16977 115 3PZ 0.23501 116 4XX -0.01015 117 4YY 0.00107 118 4ZZ 0.00723 119 4XY 0.01186 120 4XZ 0.00890 121 4YZ 0.01386 122 16 H 1S 0.52922 123 2S 0.30281 124 17 C 1S 1.99227 125 2S 0.70605 126 2PX 0.59566 127 2PY 0.78143 128 2PZ 0.62482 129 3S 0.49789 130 3PX 0.24097 131 3PY 0.18322 132 3PZ 0.27663 133 4XX -0.00682 134 4YY 0.00985 135 4ZZ -0.00577 136 4XY 0.01110 137 4XZ 0.01248 138 4YZ 0.01320 139 18 H 1S 0.52962 140 2S 0.30328 141 19 C 1S 1.99203 142 2S 0.71055 143 2PX 0.68398 144 2PY 0.53245 145 2PZ 0.76175 146 3S 0.45974 147 3PX 0.20354 148 3PY 0.10127 149 3PZ 0.28148 150 4XX 0.00963 151 4YY 0.00379 152 4ZZ 0.01083 153 4XY 0.02297 154 4XZ 0.01430 155 4YZ 0.01374 156 20 H 1S 0.53990 157 2S 0.32072 158 21 H 1S 0.53778 159 2S 0.30448 160 22 O 1S 1.99235 161 2S 0.89790 162 2PX 0.92101 163 2PY 0.95179 164 2PZ 1.04154 165 3S 1.01261 166 3PX 0.49925 167 3PY 0.54124 168 3PZ 0.60070 169 4XX 0.00204 170 4YY 0.00069 171 4ZZ -0.00761 172 4XY 0.00714 173 4XZ 0.00535 174 4YZ 0.00524 175 23 O 1S 1.99236 176 2S 0.89781 177 2PX 0.91032 178 2PY 0.97254 179 2PZ 1.02763 180 3S 1.01206 181 3PX 0.49880 182 3PY 0.57225 183 3PZ 0.58920 184 4XX 0.00230 185 4YY -0.00300 186 4ZZ -0.00621 187 4XY 0.00932 188 4XZ 0.00359 189 4YZ 0.00688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881578 0.571019 -0.044891 0.503759 0.366312 -0.050053 2 C 0.571019 4.991996 -0.028041 -0.041790 -0.052204 0.005505 3 C -0.044891 -0.028041 5.021093 0.554290 0.006531 -0.052582 4 C 0.503759 -0.041790 0.554290 4.929144 -0.053207 0.367748 5 H 0.366312 -0.052204 0.006531 -0.053207 0.626828 -0.007011 6 H -0.050053 0.005505 -0.052582 0.367748 -0.007011 0.620669 7 C -0.026183 0.374677 -0.029935 -0.035193 0.005989 -0.000061 8 H 0.001719 -0.044800 -0.003599 0.002923 -0.000245 0.000029 9 H -0.001069 -0.031719 0.003744 0.000600 -0.000109 0.000011 10 C -0.024785 -0.038918 0.373423 -0.029499 -0.000281 0.005437 11 H 0.000888 0.003282 -0.028816 0.003940 0.000012 -0.000174 12 H 0.002923 0.000657 -0.046846 -0.008223 -0.000073 0.000101 13 H 0.007168 0.000342 0.361153 -0.042597 -0.000146 -0.007707 14 H -0.041356 0.361458 0.000155 0.007359 -0.008109 -0.000150 15 C -0.020500 -0.012062 0.103886 -0.014163 -0.000101 0.000959 16 H 0.001798 0.001245 -0.022059 -0.004716 0.000012 -0.000026 17 C -0.020088 0.105504 -0.003181 -0.027240 0.000159 0.000037 18 H -0.004316 -0.018018 0.001162 0.003176 0.000750 0.000047 19 C -0.000049 0.000512 0.000842 -0.000006 -0.000001 0.000001 20 H 0.000010 -0.000091 -0.000058 0.000009 0.000000 0.000000 21 H -0.000020 0.000140 0.000138 0.000000 0.000000 0.000000 22 O 0.000556 -0.014284 0.000171 0.000503 -0.000017 0.000002 23 O 0.000593 -0.000678 -0.007945 0.000261 0.000002 -0.000011 7 8 9 10 11 12 1 C -0.026183 0.001719 -0.001069 -0.024785 0.000888 0.002923 2 C 0.374677 -0.044800 -0.031719 -0.038918 0.003282 0.000657 3 C -0.029935 -0.003599 0.003744 0.373423 -0.028816 -0.046846 4 C -0.035193 0.002923 0.000600 -0.029499 0.003940 -0.008223 5 H 0.005989 -0.000245 -0.000109 -0.000281 0.000012 -0.000073 6 H -0.000061 0.000029 0.000011 0.005437 -0.000174 0.000101 7 C 5.071121 0.341860 0.373897 0.346045 -0.027920 -0.037423 8 H 0.341860 0.623294 -0.038116 -0.030924 -0.010390 0.006154 9 H 0.373897 -0.038116 0.593084 -0.033761 0.001995 -0.008392 10 C 0.346045 -0.030924 -0.033761 5.025761 0.362464 0.376239 11 H -0.027920 -0.010390 0.001995 0.362464 0.594948 -0.040996 12 H -0.037423 0.006154 -0.008392 0.376239 -0.040996 0.609984 13 H 0.004905 -0.000246 -0.000129 -0.048585 -0.002808 0.000695 14 H -0.050603 0.002179 -0.003037 0.005180 -0.000147 -0.000018 15 C -0.006992 -0.006523 0.000884 -0.012168 -0.003852 0.001796 16 H 0.000135 0.000074 -0.000003 0.000544 0.000236 -0.000060 17 C 0.007314 -0.026329 0.001955 -0.013197 0.000415 0.000152 18 H 0.000527 0.001366 -0.000063 0.000261 -0.000011 0.000008 19 C 0.000332 -0.001291 -0.000074 0.000016 -0.000133 0.000001 20 H -0.000097 0.001704 -0.000005 0.000027 0.000012 0.000000 21 H 0.002392 -0.006249 0.000022 -0.000189 -0.000158 0.000002 22 O -0.012486 0.020082 -0.000068 0.000705 0.000035 -0.000011 23 O -0.006717 0.008632 0.000015 0.001446 0.005020 0.000007 13 14 15 16 17 18 1 C 0.007168 -0.041356 -0.020500 0.001798 -0.020088 -0.004316 2 C 0.000342 0.361458 -0.012062 0.001245 0.105504 -0.018018 3 C 0.361153 0.000155 0.103886 -0.022059 -0.003181 0.001162 4 C -0.042597 0.007359 -0.014163 -0.004716 -0.027240 0.003176 5 H -0.000146 -0.008109 -0.000101 0.000012 0.000159 0.000750 6 H -0.007707 -0.000150 0.000959 -0.000026 0.000037 0.000047 7 C 0.004905 -0.050603 -0.006992 0.000135 0.007314 0.000527 8 H -0.000246 0.002179 -0.006523 0.000074 -0.026329 0.001366 9 H -0.000129 -0.003037 0.000884 -0.000003 0.001955 -0.000063 10 C -0.048585 0.005180 -0.012168 0.000544 -0.013197 0.000261 11 H -0.002808 -0.000147 -0.003852 0.000236 0.000415 -0.000011 12 H 0.000695 -0.000018 0.001796 -0.000060 0.000152 0.000008 13 H 0.614821 -0.000002 -0.009685 0.000321 0.000967 -0.000041 14 H -0.000002 0.606178 0.001214 -0.000031 -0.009096 -0.000436 15 C -0.009685 0.001214 4.949092 0.379336 0.493463 -0.042835 16 H 0.000321 -0.000031 0.379336 0.547697 -0.042466 0.000336 17 C 0.000967 -0.009096 0.493463 -0.042466 4.948335 0.374175 18 H -0.000041 -0.000436 -0.042835 0.000336 0.374175 0.544689 19 C -0.000043 -0.000077 -0.060381 0.004844 -0.052557 0.005799 20 H -0.000001 0.000001 0.003447 0.000593 0.004189 0.000411 21 H 0.000001 0.000022 0.005469 -0.000340 0.004172 -0.000312 22 O -0.000011 0.001618 -0.041297 0.002114 0.226494 -0.036549 23 O 0.000292 -0.000025 0.221485 -0.037544 -0.040189 0.002775 19 20 21 22 23 1 C -0.000049 0.000010 -0.000020 0.000556 0.000593 2 C 0.000512 -0.000091 0.000140 -0.014284 -0.000678 3 C 0.000842 -0.000058 0.000138 0.000171 -0.007945 4 C -0.000006 0.000009 0.000000 0.000503 0.000261 5 H -0.000001 0.000000 0.000000 -0.000017 0.000002 6 H 0.000001 0.000000 0.000000 0.000002 -0.000011 7 C 0.000332 -0.000097 0.002392 -0.012486 -0.006717 8 H -0.001291 0.001704 -0.006249 0.020082 0.008632 9 H -0.000074 -0.000005 0.000022 -0.000068 0.000015 10 C 0.000016 0.000027 -0.000189 0.000705 0.001446 11 H -0.000133 0.000012 -0.000158 0.000035 0.005020 12 H 0.000001 0.000000 0.000002 -0.000011 0.000007 13 H -0.000043 -0.000001 0.000001 -0.000011 0.000292 14 H -0.000077 0.000001 0.000022 0.001618 -0.000025 15 C -0.060381 0.003447 0.005469 -0.041297 0.221485 16 H 0.004844 0.000593 -0.000340 0.002114 -0.037544 17 C -0.052557 0.004189 0.004172 0.226494 -0.040189 18 H 0.005799 0.000411 -0.000312 -0.036549 0.002775 19 C 4.682921 0.355241 0.372142 0.240803 0.253205 20 H 0.355241 0.646899 -0.065362 -0.043670 -0.042642 21 H 0.372142 -0.065362 0.607783 -0.038619 -0.038766 22 O 0.240803 -0.043670 -0.038619 8.209222 -0.044056 23 O 0.253205 -0.042642 -0.038766 -0.044056 8.210706 Mulliken charges: 1 1 C -0.105013 2 C -0.133732 3 C -0.158636 4 C -0.117077 5 H 0.114911 6 H 0.117228 7 C -0.295582 8 H 0.158695 9 H 0.140337 10 C -0.265241 11 H 0.142156 12 H 0.143325 13 H 0.121337 14 H 0.127723 15 C 0.069528 16 H 0.167961 17 C 0.067013 18 H 0.167096 19 C 0.197956 20 H 0.139382 21 H 0.157734 22 O -0.471236 23 O -0.485865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009898 2 C -0.006009 3 C -0.037299 4 C 0.000151 7 C 0.003450 10 C 0.020240 15 C 0.237489 17 C 0.234110 19 C 0.495072 22 O -0.471236 23 O -0.485865 Electronic spatial extent (au): = 1468.6756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5899 Y= -0.1695 Z= -0.5939 Tot= 0.8541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0685 YY= -66.0858 ZZ= -61.3870 XY= -0.5736 XZ= -1.8675 YZ= 0.8293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8881 YY= -1.9054 ZZ= 2.7934 XY= -0.5736 XZ= -1.8675 YZ= 0.8293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.0404 YYY= -4.0447 ZZZ= -3.0486 XYY= 4.3245 XXY= 2.4210 XXZ= 0.6661 XZZ= -4.9646 YZZ= 1.1262 YYZ= -3.7948 XYZ= -1.0169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1057.8437 YYYY= -449.3728 ZZZZ= -377.0300 XXXY= -9.2052 XXXZ= -19.8229 YYYX= -1.2410 YYYZ= 0.3796 ZZZX= -3.4747 ZZZY= -5.5514 XXYY= -272.4515 XXZZ= -234.7712 YYZZ= -134.9450 XXYZ= 7.7179 YYXZ= -2.8351 ZZXY= 0.0869 N-N= 6.517140317316D+02 E-N=-2.468484459236D+03 KE= 4.958976099827D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.178124 29.026318 2 O -19.172945 29.026655 3 O -10.293734 15.889062 4 O -10.240856 15.886022 5 O -10.235794 15.887313 6 O -10.186617 15.887307 7 O -10.186267 15.887059 8 O -10.175649 15.884909 9 O -10.174569 15.886731 10 O -10.171790 15.880795 11 O -10.167390 15.881251 12 O -1.106520 2.290282 13 O -1.010897 2.783689 14 O -0.830797 1.396353 15 O -0.764871 1.727267 16 O -0.733628 1.474283 17 O -0.726358 1.519424 18 O -0.644579 1.887567 19 O -0.611500 1.772675 20 O -0.600921 1.427531 21 O -0.584049 1.410121 22 O -0.530815 1.351954 23 O -0.512013 1.185641 24 O -0.495134 0.980029 25 O -0.473091 1.322246 26 O -0.453269 1.471139 27 O -0.449845 1.559514 28 O -0.436053 1.248199 29 O -0.405699 1.341315 30 O -0.394894 1.244880 31 O -0.386287 1.777759 32 O -0.383767 1.301811 33 O -0.367187 1.632385 34 O -0.353108 2.214070 35 O -0.341388 1.356549 36 O -0.329944 1.983786 37 O -0.318484 1.395812 38 O -0.312371 1.374614 39 O -0.286262 1.418441 40 O -0.198156 1.348345 41 O -0.188550 1.727704 42 V -0.010564 1.468061 43 V 0.006247 1.664988 44 V 0.092028 1.004649 45 V 0.107426 1.232525 46 V 0.116035 1.323248 47 V 0.126911 1.781332 48 V 0.134694 1.090917 49 V 0.140097 1.267957 50 V 0.144359 1.176831 51 V 0.150848 1.883637 52 V 0.158625 1.086240 53 V 0.174453 1.396896 54 V 0.175568 1.260461 55 V 0.190697 1.286528 56 V 0.193088 1.640502 57 V 0.202045 1.804039 58 V 0.204391 1.186989 59 V 0.244085 1.467717 60 V 0.250501 1.418290 61 V 0.270762 1.540452 62 V 0.293051 1.632159 63 V 0.309368 1.537405 64 V 0.333573 1.714991 65 V 0.365931 2.465867 66 V 0.416117 1.814159 67 V 0.464795 1.744069 68 V 0.483690 1.823980 69 V 0.498453 1.744583 70 V 0.522470 2.058762 71 V 0.536174 2.592066 72 V 0.542530 1.814772 73 V 0.547639 2.188881 74 V 0.555971 2.181310 75 V 0.571640 2.004800 76 V 0.581808 2.132414 77 V 0.600494 2.201225 78 V 0.615492 2.077717 79 V 0.634978 2.104618 80 V 0.636050 2.350433 81 V 0.659633 2.517661 82 V 0.679161 2.496802 83 V 0.701889 2.303631 84 V 0.716943 2.443876 85 V 0.740463 2.542918 86 V 0.750526 2.493041 87 V 0.762906 2.329173 88 V 0.790873 2.544644 89 V 0.806601 2.613020 90 V 0.820038 2.636269 91 V 0.829618 2.489202 92 V 0.849590 2.760867 93 V 0.852864 2.583026 94 V 0.863061 2.562785 95 V 0.877047 2.655397 96 V 0.879687 2.624519 97 V 0.885732 2.666502 98 V 0.899155 2.744389 99 V 0.907605 2.541357 100 V 0.911690 2.686970 101 V 0.927416 2.572992 102 V 0.947399 2.623004 103 V 0.970080 2.665011 104 V 1.006820 2.426409 105 V 1.024851 2.644605 106 V 1.032043 2.563744 107 V 1.047993 2.853607 108 V 1.096664 2.567624 109 V 1.108478 2.870712 110 V 1.115839 2.508107 111 V 1.132357 2.734523 112 V 1.163688 2.521302 113 V 1.185660 2.524837 114 V 1.210059 2.583307 115 V 1.236258 2.494103 116 V 1.292717 2.896130 117 V 1.334115 2.640719 118 V 1.390657 2.597028 119 V 1.410125 2.604503 120 V 1.435945 2.629105 121 V 1.452271 2.626193 122 V 1.479441 2.682668 123 V 1.507072 2.666911 124 V 1.526272 2.676705 125 V 1.551844 2.799578 126 V 1.567395 2.736657 127 V 1.612173 2.810181 128 V 1.646463 2.826906 129 V 1.669546 2.859520 130 V 1.711873 2.819302 131 V 1.762756 3.063882 132 V 1.781916 3.037879 133 V 1.801764 3.012916 134 V 1.867243 3.235446 135 V 1.886432 3.169407 136 V 1.899014 3.327483 137 V 1.921643 3.305626 138 V 1.932526 3.314196 139 V 1.967758 3.534756 140 V 1.971696 3.451922 141 V 1.978150 3.803386 142 V 1.999847 3.446761 143 V 2.018130 3.426950 144 V 2.025062 3.615645 145 V 2.061391 3.619104 146 V 2.082221 3.494192 147 V 2.105511 3.577876 148 V 2.135717 3.536101 149 V 2.175351 3.606332 150 V 2.205148 3.740108 151 V 2.252932 3.676069 152 V 2.263261 3.567050 153 V 2.271242 3.555867 154 V 2.280131 3.581590 155 V 2.304858 3.681779 156 V 2.335023 3.664902 157 V 2.392758 3.776954 158 V 2.411531 3.792320 159 V 2.430730 3.871786 160 V 2.441761 3.798577 161 V 2.464224 3.808314 162 V 2.471692 3.918476 163 V 2.502115 3.935621 164 V 2.532344 3.894494 165 V 2.607418 4.309722 166 V 2.619289 4.298870 167 V 2.652390 4.243758 168 V 2.678312 4.326851 169 V 2.687155 4.299893 170 V 2.717721 4.405283 171 V 2.736317 4.302932 172 V 2.764339 4.345596 173 V 2.790052 4.561427 174 V 2.871229 4.478789 175 V 2.889837 4.648673 176 V 2.937385 4.763519 177 V 3.102479 4.906950 178 V 3.120449 4.820197 179 V 4.017304 10.857862 180 V 4.056405 10.798083 181 V 4.157495 10.192997 182 V 4.248548 10.350123 183 V 4.298754 10.332246 184 V 4.354828 10.363515 185 V 4.362460 10.264287 186 V 4.471678 10.463874 187 V 4.525370 10.435551 188 V 4.626693 10.762748 189 V 4.824334 11.351258 Total kinetic energy from orbitals= 4.958976099827D+02 1\1\GINC-CX1-132-1-11\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\08-Mar-2 018\0\\# opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom =connectivity gfprint integral=grid=ultrafine pop=full\\Title Card Req uired\\0,1\C,-0.1823060694,1.1682098226,0.0241774851\C,0.7427462943,1. 7452356863,0.881262604\C,0.6027741238,-0.9701921844,0.762359473\C,-0.2 057570729,-0.2367851272,-0.0924505261\H,-0.6814381723,1.7810061317,-0. 7243604046\H,-0.6822947461,-0.7019805625,-0.9529470065\C,1.2157335259, 1.0412005735,2.1415265572\H,2.3029871194,1.0214404875,2.1354760232\H,0 .8778405128,1.5751329891,3.0370297007\C,0.7788328788,-0.4374160575,2.1 725461332\H,1.5110152859,-1.03031613,2.7301679808\H,-0.1851424444,-0.5 4833796,2.690757434\H,0.6800873291,-2.0481083264,0.6294466413\H,0.9001 57466,2.8222006889,0.8483571525\C,2.6843309449,-0.3149479664,-0.011801 1493\H,2.5718526176,-1.1199431428,-0.7198935561\C,2.6246288019,1.04629 74182,-0.2730252112\H,2.2885648924,1.5340644849,-1.172701448\C,4.40400 77968,0.7017111714,1.0680373617\H,5.3798110704,0.6146612924,0.55968137 01\H,4.5434183923,0.9808434361,2.1228606237\O,3.619301174,1.7089355509 ,0.4316070541\O,3.6827172989,-0.5198576565,0.9611477072\\Version=ES64L -G09RevD.01\State=1-A\HF=-500.4801188\RMSD=8.114e-09\RMSF=2.432e-03\Di pole=0.2351955,0.000443,-0.2399718\Quadrupole=-0.7151181,-1.3201596,2. 0352777,0.1905974,1.3337862,0.9242433\PG=C01 [X(C9H12O2)]\\@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 5 hours 53 minutes 29.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 8 18:37:37 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1823060694,1.1682098226,0.0241774851 C,0,0.7427462943,1.7452356863,0.881262604 C,0,0.6027741238,-0.9701921844,0.762359473 C,0,-0.2057570729,-0.2367851272,-0.0924505261 H,0,-0.6814381723,1.7810061317,-0.7243604046 H,0,-0.6822947461,-0.7019805625,-0.9529470065 C,0,1.2157335259,1.0412005735,2.1415265572 H,0,2.3029871194,1.0214404875,2.1354760232 H,0,0.8778405128,1.5751329891,3.0370297007 C,0,0.7788328788,-0.4374160575,2.1725461332 H,0,1.5110152859,-1.03031613,2.7301679808 H,0,-0.1851424444,-0.54833796,2.690757434 H,0,0.6800873291,-2.0481083264,0.6294466413 H,0,0.900157466,2.8222006889,0.8483571525 C,0,2.6843309449,-0.3149479664,-0.0118011493 H,0,2.5718526176,-1.1199431428,-0.7198935561 C,0,2.6246288019,1.0462974182,-0.2730252112 H,0,2.2885648924,1.5340644849,-1.172701448 C,0,4.4040077968,0.7017111714,1.0680373617 H,0,5.3798110704,0.6146612924,0.5596813701 H,0,4.5434183923,0.9808434361,2.1228606237 O,0,3.619301174,1.7089355509,0.4316070541 O,0,3.6827172989,-0.5198576565,0.9611477072 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3868 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5191 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.3157 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.3865 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5177 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3155 frozen, calculate D2E/DX2 analyt! ! R11 R(4,6) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.096 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5421 calculate D2E/DX2 analytically ! ! R15 R(8,21) 2.2408 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0948 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.1 calculate D2E/DX2 analytically ! ! R18 R(11,21) 3.689 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.078 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3874 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.409 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0772 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.3874 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.1037 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.1 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4266 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4226 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4771 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7752 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7642 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 121.8416 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.2923 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 96.2247 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 116.0041 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 91.1813 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.554 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 117.0528 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.3287 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 99.6958 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 116.9173 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 96.1442 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 100.1078 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.8004 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.9143 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1191 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 108.3675 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 110.8598 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 111.8913 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 108.7624 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 105.4233 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 111.3047 calculate D2E/DX2 analytically ! ! A25 A(7,8,21) 179.9951 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 110.5335 calculate D2E/DX2 analytically ! ! A27 A(3,10,11) 111.1447 calculate D2E/DX2 analytically ! ! A28 A(3,10,12) 107.497 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 109.8789 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 110.7582 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 106.9486 calculate D2E/DX2 analytically ! ! A32 A(10,11,21) 99.8256 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 85.0951 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 107.573 calculate D2E/DX2 analytically ! ! A35 A(3,15,23) 111.4048 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.1947 calculate D2E/DX2 analytically ! ! A37 A(16,15,23) 114.7653 calculate D2E/DX2 analytically ! ! A38 A(17,15,23) 107.6494 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 103.725 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 91.4963 calculate D2E/DX2 analytically ! ! A41 A(2,17,22) 100.6791 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.9512 calculate D2E/DX2 analytically ! ! A43 A(15,17,22) 110.0068 calculate D2E/DX2 analytically ! ! A44 A(18,17,22) 115.5683 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 110.4649 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 109.6641 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 110.2379 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 108.5624 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 110.7442 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 107.0876 calculate D2E/DX2 analytically ! ! A51 A(8,21,11) 35.6193 calculate D2E/DX2 analytically ! ! A52 A(8,21,19) 83.2973 calculate D2E/DX2 analytically ! ! A53 A(11,21,19) 85.1438 calculate D2E/DX2 analytically ! ! A54 A(17,22,19) 106.4812 calculate D2E/DX2 analytically ! ! A55 A(15,23,19) 106.6338 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -31.0763 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 168.8441 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 64.211 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 164.9758 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 4.8962 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.7369 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 6.6627 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -161.1367 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 170.6123 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 2.813 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 127.3983 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -113.3134 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 11.5866 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -71.9081 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 47.3802 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 172.2802 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 29.3233 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 148.6115 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -86.4885 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -72.5931 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 57.1735 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) 173.5501 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 49.6196 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) 179.3862 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,22) -64.2372 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) 166.2457 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -63.9877 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,22) 52.389 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.5835 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -156.7717 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -173.961 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -6.3162 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -66.4906 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 101.1542 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -51.9619 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -174.25 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 69.0292 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 156.8627 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 34.5746 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -82.1463 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 52.2303 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -70.0578 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) 173.2213 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -86.7071 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 40.8297 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) 158.5877 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 154.4467 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -78.0165 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,23) 39.7415 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 35.6511 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 163.1878 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,23) -79.0542 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,21) 10.585 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,21) -110.0151 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,21) 130.5279 calculate D2E/DX2 analytically ! ! D56 D(2,7,10,3) 26.8823 calculate D2E/DX2 analytically ! ! D57 D(2,7,10,11) 149.9093 calculate D2E/DX2 analytically ! ! D58 D(2,7,10,12) -92.1503 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,3) -90.7077 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) 32.3193 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) 150.2597 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,3) 151.5353 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) -85.4377 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) 32.5027 calculate D2E/DX2 analytically ! ! D65 D(7,8,21,11) -145.3712 calculate D2E/DX2 analytically ! ! D66 D(7,8,21,19) -54.3582 calculate D2E/DX2 analytically ! ! D67 D(3,10,11,21) 94.5067 calculate D2E/DX2 analytically ! ! D68 D(7,10,11,21) -28.1599 calculate D2E/DX2 analytically ! ! D69 D(12,10,11,21) -148.4372 calculate D2E/DX2 analytically ! ! D70 D(10,11,21,8) 20.677 calculate D2E/DX2 analytically ! ! D71 D(10,11,21,19) -64.5881 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) 17.4605 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) -85.5172 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,22) 124.4342 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 114.8002 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 11.8225 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,22) -138.2262 calculate D2E/DX2 analytically ! ! D78 D(23,15,17,2) -102.7046 calculate D2E/DX2 analytically ! ! D79 D(23,15,17,18) 154.3178 calculate D2E/DX2 analytically ! ! D80 D(23,15,17,22) 4.2691 calculate D2E/DX2 analytically ! ! D81 D(3,15,23,19) -129.6461 calculate D2E/DX2 analytically ! ! D82 D(16,15,23,19) 135.7826 calculate D2E/DX2 analytically ! ! D83 D(17,15,23,19) -11.9343 calculate D2E/DX2 analytically ! ! D84 D(2,17,22,19) 114.1254 calculate D2E/DX2 analytically ! ! D85 D(15,17,22,19) 5.1229 calculate D2E/DX2 analytically ! ! D86 D(18,17,22,19) -149.0011 calculate D2E/DX2 analytically ! ! D87 D(20,19,21,8) 176.5289 calculate D2E/DX2 analytically ! ! D88 D(20,19,21,11) -147.7102 calculate D2E/DX2 analytically ! ! D89 D(22,19,21,8) 56.2505 calculate D2E/DX2 analytically ! ! D90 D(22,19,21,11) 92.0114 calculate D2E/DX2 analytically ! ! D91 D(23,19,21,8) -61.0484 calculate D2E/DX2 analytically ! ! D92 D(23,19,21,11) -25.2874 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,17) 107.1838 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,17) -132.0417 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,17) -12.4303 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,15) -104.2211 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,15) 133.224 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,15) 15.0237 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182306 1.168210 0.024177 2 6 0 0.742746 1.745236 0.881263 3 6 0 0.602774 -0.970192 0.762359 4 6 0 -0.205757 -0.236785 -0.092451 5 1 0 -0.681438 1.781006 -0.724360 6 1 0 -0.682295 -0.701981 -0.952947 7 6 0 1.215734 1.041201 2.141527 8 1 0 2.302987 1.021440 2.135476 9 1 0 0.877841 1.575133 3.037030 10 6 0 0.778833 -0.437416 2.172546 11 1 0 1.511015 -1.030316 2.730168 12 1 0 -0.185142 -0.548338 2.690757 13 1 0 0.680087 -2.048108 0.629447 14 1 0 0.900157 2.822201 0.848357 15 6 0 2.684331 -0.314948 -0.011801 16 1 0 2.571853 -1.119943 -0.719894 17 6 0 2.624629 1.046297 -0.273025 18 1 0 2.288565 1.534064 -1.172701 19 6 0 4.404008 0.701711 1.068037 20 1 0 5.379811 0.614661 0.559681 21 1 0 4.543418 0.980843 2.122861 22 8 0 3.619301 1.708936 0.431607 23 8 0 3.682717 -0.519858 0.961148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386822 0.000000 3 C 2.394583 2.721632 0.000000 4 C 1.410022 2.403369 1.386473 0.000000 5 H 1.088559 2.146534 3.380626 2.167271 0.000000 6 H 2.168496 3.374009 2.160004 1.088094 2.493487 7 C 2.540436 1.519094 2.514661 2.940159 3.515662 8 H 3.264323 2.128681 2.956818 3.583376 4.202666 9 H 3.219748 2.166683 3.424685 3.775033 4.076983 10 C 2.849089 2.536274 1.517720 2.477878 3.930122 11 H 3.875982 3.422335 2.168130 3.397672 4.964288 12 H 3.171308 3.065245 2.125439 2.800667 4.163554 13 H 3.384490 3.802209 1.088828 2.141669 4.283534 14 H 2.141655 1.088905 3.805007 3.386083 2.461498 15 C 3.227795 2.968446 2.315502 2.892269 4.028544 16 H 3.657140 3.757470 2.469164 2.981404 4.358833 17 C 2.825257 2.315681 3.037458 3.112875 3.416662 18 H 2.769760 2.579325 3.585757 3.244147 3.013786 19 C 4.726684 3.811648 4.163902 4.845352 5.499030 20 H 5.615187 4.783721 5.037154 5.687601 6.304591 21 H 5.174171 4.070746 4.602845 5.380046 6.003837 22 O 3.861425 2.911714 4.048031 4.323371 4.453966 23 O 4.320404 3.712204 3.119033 4.038618 5.213518 6 7 8 9 10 6 H 0.000000 7 C 4.027028 0.000000 8 H 4.628223 1.087450 0.000000 9 H 4.851720 1.095984 1.774941 0.000000 10 C 3.460288 1.542126 2.110138 2.192598 0.000000 11 H 4.299273 2.173677 2.278285 2.698785 1.094789 12 H 3.680672 2.188776 2.993882 2.399785 1.100043 13 H 2.484374 3.480967 3.784714 4.354703 2.232764 14 H 4.262476 2.223474 2.620562 2.519120 3.520412 15 C 3.517061 2.938152 2.557764 4.016364 2.901257 16 H 3.289146 3.833709 3.579238 4.924184 3.470875 17 C 3.801909 2.795545 2.430010 3.779868 3.404290 18 H 3.724808 3.518237 3.347690 4.440007 4.166138 19 C 5.650239 3.381231 2.378222 4.132028 3.957201 20 H 6.385195 4.474786 3.480725 5.227571 4.987705 21 H 6.292898 3.328285 2.240835 3.824310 4.023187 22 O 5.121839 3.024373 2.260199 3.784407 3.963074 23 O 4.769723 3.149001 2.378719 4.070087 3.147511 11 12 13 14 15 11 H 0.000000 12 H 1.763748 0.000000 13 H 2.477776 2.692013 0.000000 14 H 4.330848 3.991597 4.880191 0.000000 15 C 3.067053 3.948692 2.726176 3.710101 0.000000 16 H 3.610586 4.422702 2.502196 4.560096 1.077990 17 C 3.817280 4.384254 3.764445 2.717560 1.387368 18 H 4.734239 5.038049 4.320521 2.769774 2.218821 19 C 3.759256 5.025549 4.649887 4.101427 2.270889 20 H 4.731231 6.071471 5.402093 5.002385 2.907985 21 H 3.689045 5.002019 5.131292 4.276483 3.113208 22 O 4.151114 4.967176 4.774254 2.967622 2.273078 23 O 2.847155 4.237063 3.385463 4.350255 1.409040 16 17 18 19 20 16 H 0.000000 17 C 2.212482 0.000000 18 H 2.707221 1.077160 0.000000 19 C 3.141960 2.254635 3.191993 0.000000 20 H 3.539886 2.910453 3.660909 1.103719 0.000000 21 H 4.047422 3.070229 4.031271 1.100001 1.810296 22 O 3.228879 1.387433 2.091709 1.426643 2.076833 23 O 2.102385 2.257338 3.273464 1.422644 2.080489 21 22 23 21 H 0.000000 22 O 2.060206 0.000000 23 O 2.083863 2.291714 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 1.971916 -1.144884 -0.316708 2 6 0 0.982514 -1.262985 0.647870 3 6 0 1.423876 1.181456 -0.464420 4 6 0 2.152002 0.104172 -0.945668 5 1 0 2.405203 -2.040157 -0.759101 6 1 0 2.683283 0.162900 -1.893424 7 6 0 0.581733 -0.094578 1.532091 8 1 0 -0.496538 0.030426 1.466878 9 1 0 0.851953 -0.285245 2.576987 10 6 0 1.179835 1.236169 1.032552 11 1 0 0.514081 2.064974 1.294118 12 1 0 2.146491 1.435808 1.518160 13 1 0 1.467630 2.133027 -0.991814 14 1 0 0.706765 -2.252239 1.009883 15 6 0 -0.712045 0.496312 -1.038848 16 1 0 -0.505920 0.961854 -1.989030 17 6 0 -0.801975 -0.862274 -0.772484 18 1 0 -0.515802 -1.682547 -1.409297 19 6 0 -2.541511 0.136099 0.257392 20 1 0 -3.498016 0.123823 -0.293194 21 1 0 -2.718473 0.287845 1.332408 22 8 0 -1.868995 -1.109404 0.079200 23 8 0 -1.688346 1.149729 -0.260853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9672765 1.0046342 0.9340002 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.726382049462 -2.163517640082 -0.598492235745 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 3.726382049462 -2.163517640082 -0.598492235745 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 3.726382049462 -2.163517640082 -0.598492235745 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.726382049462 -2.163517640082 -0.598492235745 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.856682734073 -2.386694977644 1.224296379988 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.856682734073 -2.386694977644 1.224296379988 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.856682734073 -2.386694977644 1.224296379988 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.856682734073 -2.386694977644 1.224296379988 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.690735103883 2.232628475595 -0.877626566964 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 2.690735103883 2.232628475595 -0.877626566964 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 2.690735103883 2.232628475595 -0.877626566964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.690735103883 2.232628475595 -0.877626566964 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.066694427975 0.196856668161 -1.787054013550 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 4.066694427975 0.196856668161 -1.787054013550 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 4.066694427975 0.196856668161 -1.787054013550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.066694427975 0.196856668161 -1.787054013550 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.545174762281 -3.855337547605 -1.434492831140 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 4.545174762281 -3.855337547605 -1.434492831140 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.070670195520 0.307836116280 -3.578052446398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.070670195520 0.307836116280 -3.578052446398 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.099316051895 -0.178725687034 2.895232208384 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.099316051895 -0.178725687034 2.895232208384 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.099316051895 -0.178725687034 2.895232208384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.099316051895 -0.178725687034 2.895232208384 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.938321332417 0.057496663556 2.771998610442 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.938321332417 0.057496663556 2.771998610442 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 1.609956946585 -0.539034144699 4.869800604505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 1.609956946585 -0.539034144699 4.869800604505 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.229564685235 2.336020780234 1.951239840870 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.229564685235 2.336020780234 1.951239840870 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.229564685235 2.336020780234 1.951239840870 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.229564685235 2.336020780234 1.951239840870 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.971471546477 3.902235607483 2.445528694355 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.971471546477 3.902235607483 2.445528694355 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.056279358942 2.713284181172 2.868907380837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 4.056279358942 2.713284181172 2.868907380837 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.773419375749 4.030837420237 -1.874256313497 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 2.773419375749 4.030837420237 -1.874256313497 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.335593041385 -4.256114575822 1.908401532834 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 1.335593041385 -4.256114575822 1.908401532834 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.345570512606 0.937893013147 -1.963137652582 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.345570512606 0.937893013147 -1.963137652582 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.345570512606 0.937893013147 -1.963137652582 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.345570512606 0.937893013147 -1.963137652582 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.956049345984 1.817640761954 -3.758721446160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.956049345984 1.817640761954 -3.758721446160 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.515513653734 -1.629461381084 -1.459783400856 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.515513653734 -1.629461381084 -1.459783400856 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.515513653734 -1.629461381084 -1.459783400856 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.515513653734 -1.629461381084 -1.459783400856 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.974724208039 -3.179552429796 -2.663184676231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.974724208039 -3.179552429796 -2.663184676231 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.802760326283 0.257190056595 0.486399684955 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 C19 Shell 54 SP 3 bf 142 - 145 -4.802760326283 0.257190056595 0.486399684955 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 C19 Shell 55 SP 1 bf 146 - 149 -4.802760326283 0.257190056595 0.486399684955 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.802760326283 0.257190056595 0.486399684955 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.610291566369 0.233991132603 -0.554055913545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.610291566369 0.233991132603 -0.554055913545 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -5.137168835556 0.543948805900 2.517886056743 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -5.137168835556 0.543948805900 2.517886056743 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.531888191052 -2.096469762075 0.149665644758 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.531888191052 -2.096469762075 0.149665644758 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.531888191052 -2.096469762075 0.149665644758 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.531888191052 -2.096469762075 0.149665644758 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.190510971194 2.172673782250 -0.492941234725 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.190510971194 2.172673782250 -0.492941234725 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.190510971194 2.172673782250 -0.492941234725 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.190510971194 2.172673782250 -0.492941234725 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.7140317316 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= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.480118818 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D+02 8.08D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D+01 1.06D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.68D-01 9.01D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.67D-04 4.91D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-06 1.34D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-09 3.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.99D-13 9.59D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.16D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17812 -19.17294 -10.29373 -10.24086 -10.23579 Alpha occ. eigenvalues -- -10.18662 -10.18627 -10.17565 -10.17457 -10.17179 Alpha occ. eigenvalues -- -10.16739 -1.10652 -1.01090 -0.83080 -0.76487 Alpha occ. eigenvalues -- -0.73363 -0.72636 -0.64458 -0.61150 -0.60092 Alpha occ. eigenvalues -- -0.58405 -0.53081 -0.51201 -0.49513 -0.47309 Alpha occ. eigenvalues -- -0.45327 -0.44984 -0.43605 -0.40570 -0.39489 Alpha occ. eigenvalues -- -0.38629 -0.38377 -0.36719 -0.35311 -0.34139 Alpha occ. eigenvalues -- -0.32994 -0.31848 -0.31237 -0.28626 -0.19816 Alpha occ. eigenvalues -- -0.18855 Alpha virt. eigenvalues -- -0.01056 0.00625 0.09203 0.10743 0.11604 Alpha virt. eigenvalues -- 0.12691 0.13469 0.14010 0.14436 0.15085 Alpha virt. eigenvalues -- 0.15863 0.17445 0.17557 0.19070 0.19309 Alpha virt. eigenvalues -- 0.20204 0.20439 0.24408 0.25050 0.27076 Alpha virt. eigenvalues -- 0.29305 0.30937 0.33357 0.36593 0.41612 Alpha virt. eigenvalues -- 0.46480 0.48369 0.49845 0.52247 0.53617 Alpha virt. eigenvalues -- 0.54253 0.54764 0.55597 0.57164 0.58181 Alpha virt. eigenvalues -- 0.60049 0.61549 0.63498 0.63605 0.65963 Alpha virt. eigenvalues -- 0.67916 0.70189 0.71694 0.74046 0.75053 Alpha virt. eigenvalues -- 0.76291 0.79087 0.80660 0.82004 0.82962 Alpha virt. eigenvalues -- 0.84959 0.85286 0.86306 0.87705 0.87969 Alpha virt. eigenvalues -- 0.88573 0.89915 0.90760 0.91169 0.92742 Alpha virt. eigenvalues -- 0.94740 0.97008 1.00682 1.02485 1.03204 Alpha virt. eigenvalues -- 1.04799 1.09666 1.10848 1.11584 1.13236 Alpha virt. eigenvalues -- 1.16369 1.18566 1.21006 1.23626 1.29272 Alpha virt. eigenvalues -- 1.33411 1.39066 1.41013 1.43595 1.45227 Alpha virt. eigenvalues -- 1.47944 1.50707 1.52627 1.55184 1.56740 Alpha virt. eigenvalues -- 1.61217 1.64646 1.66955 1.71187 1.76276 Alpha virt. eigenvalues -- 1.78192 1.80176 1.86724 1.88643 1.89901 Alpha virt. eigenvalues -- 1.92164 1.93253 1.96776 1.97170 1.97815 Alpha virt. eigenvalues -- 1.99985 2.01813 2.02506 2.06139 2.08222 Alpha virt. eigenvalues -- 2.10551 2.13572 2.17535 2.20515 2.25293 Alpha virt. eigenvalues -- 2.26326 2.27124 2.28013 2.30486 2.33502 Alpha virt. eigenvalues -- 2.39276 2.41153 2.43073 2.44176 2.46422 Alpha virt. eigenvalues -- 2.47169 2.50211 2.53234 2.60742 2.61929 Alpha virt. eigenvalues -- 2.65239 2.67831 2.68716 2.71772 2.73632 Alpha virt. eigenvalues -- 2.76434 2.79005 2.87123 2.88984 2.93738 Alpha virt. eigenvalues -- 3.10248 3.12045 4.01730 4.05640 4.15749 Alpha virt. eigenvalues -- 4.24855 4.29875 4.35483 4.36246 4.47168 Alpha virt. eigenvalues -- 4.52537 4.62669 4.82433 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17812 -19.17294 -10.29373 -10.24086 -10.23579 1 1 C 1S 0.00002 -0.00001 -0.00003 -0.00007 0.00001 2 2S 0.00010 -0.00004 -0.00009 -0.00008 0.00004 3 2PX 0.00001 0.00002 0.00002 0.00007 -0.00004 4 2PY 0.00001 0.00001 -0.00002 -0.00004 0.00000 5 2PZ -0.00002 -0.00001 0.00002 0.00003 0.00002 6 3S -0.00093 0.00043 0.00079 -0.00098 0.00109 7 3PX 0.00037 -0.00009 -0.00035 0.00053 -0.00022 8 3PY -0.00006 0.00023 0.00039 -0.00067 0.00075 9 3PZ -0.00028 -0.00006 0.00013 -0.00022 0.00012 10 4XX 0.00000 -0.00002 -0.00002 -0.00005 0.00002 11 4YY 0.00002 -0.00001 -0.00003 -0.00014 0.00004 12 4ZZ 0.00002 -0.00002 -0.00004 0.00000 0.00001 13 4XY 0.00000 0.00000 -0.00001 0.00001 0.00002 14 4XZ 0.00003 0.00000 -0.00001 -0.00002 0.00001 15 4YZ 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 16 2 C 1S -0.00001 0.00000 0.00006 -0.00025 0.00012 17 2S -0.00011 -0.00001 0.00019 -0.00096 0.00045 18 2PX -0.00006 -0.00001 -0.00003 0.00012 0.00001 19 2PY 0.00001 -0.00001 0.00008 -0.00016 0.00002 20 2PZ 0.00001 0.00001 0.00000 -0.00002 -0.00003 21 3S 0.00091 -0.00010 -0.00115 0.00409 -0.00297 22 3PX 0.00035 0.00009 -0.00011 -0.00130 0.00038 23 3PY 0.00008 -0.00003 -0.00078 0.00089 -0.00157 24 3PZ -0.00040 -0.00006 0.00016 -0.00075 0.00021 25 4XX 0.00005 -0.00001 0.00005 -0.00016 0.00006 26 4YY -0.00002 -0.00002 0.00005 -0.00037 0.00004 27 4ZZ 0.00002 -0.00001 0.00007 -0.00021 0.00012 28 4XY 0.00001 0.00000 0.00001 -0.00009 0.00005 29 4XZ -0.00002 0.00000 0.00000 0.00018 0.00000 30 4YZ 0.00000 0.00000 -0.00003 -0.00004 0.00000 31 3 C 1S 0.00000 -0.00003 -0.00003 0.00008 -0.00022 32 2S -0.00001 -0.00016 -0.00011 0.00027 -0.00087 33 2PX 0.00000 0.00002 0.00000 -0.00001 0.00010 34 2PY 0.00001 0.00000 0.00001 -0.00005 0.00011 35 2PZ 0.00002 0.00000 0.00003 0.00011 -0.00012 36 3S -0.00001 0.00104 0.00072 -0.00145 0.00414 37 3PX -0.00002 -0.00028 -0.00008 -0.00028 -0.00127 38 3PY -0.00002 -0.00030 -0.00020 0.00130 -0.00130 39 3PZ -0.00021 0.00028 -0.00004 0.00004 0.00099 40 4XX -0.00001 0.00000 -0.00002 0.00007 -0.00007 41 4YY 0.00000 -0.00003 -0.00003 0.00002 -0.00031 42 4ZZ -0.00002 -0.00002 -0.00004 0.00008 -0.00025 43 4XY 0.00000 -0.00001 -0.00001 -0.00002 0.00011 44 4XZ 0.00001 -0.00002 0.00000 -0.00001 0.00007 45 4YZ 0.00001 -0.00001 0.00000 -0.00002 0.00005 46 4 C 1S 0.00001 0.00002 -0.00002 -0.00009 -0.00008 47 2S 0.00002 0.00009 -0.00005 -0.00018 -0.00010 48 2PX -0.00001 -0.00001 0.00005 0.00005 0.00009 49 2PY -0.00002 -0.00001 0.00002 0.00003 -0.00003 50 2PZ 0.00000 -0.00001 -0.00002 0.00001 0.00000 51 3S -0.00004 -0.00076 -0.00035 0.00221 -0.00099 52 3PX -0.00004 0.00035 0.00004 -0.00086 0.00046 53 3PY -0.00002 0.00011 -0.00003 0.00019 0.00032 54 3PZ 0.00015 -0.00027 -0.00008 0.00074 -0.00081 55 4XX 0.00001 0.00001 -0.00003 -0.00007 -0.00007 56 4YY 0.00001 0.00002 -0.00003 -0.00005 -0.00004 57 4ZZ 0.00002 0.00003 -0.00004 -0.00008 -0.00012 58 4XY 0.00001 0.00001 -0.00001 -0.00001 -0.00002 59 4XZ 0.00000 0.00002 0.00000 -0.00002 0.00002 60 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00005 61 5 H 1S 0.00002 0.00000 0.00002 0.00002 0.00004 62 2S -0.00004 0.00003 0.00011 -0.00036 0.00017 63 6 H 1S 0.00002 0.00000 0.00001 0.00002 -0.00002 64 2S 0.00006 -0.00009 -0.00001 0.00019 -0.00037 65 7 C 1S -0.00001 -0.00001 0.00007 -0.00013 -0.00017 66 2S -0.00006 -0.00006 0.00022 -0.00027 -0.00040 67 2PX -0.00002 0.00001 -0.00003 0.00007 0.00008 68 2PY -0.00003 0.00003 -0.00001 0.00012 -0.00011 69 2PZ -0.00002 -0.00003 0.00000 0.00032 0.00018 70 3S 0.00038 0.00049 -0.00113 -0.00002 0.00273 71 3PX -0.00016 -0.00014 0.00116 -0.00031 0.00016 72 3PY 0.00012 0.00002 -0.00019 0.00071 -0.00004 73 3PZ 0.00012 -0.00004 -0.00036 -0.00123 -0.00176 74 4XX 0.00001 0.00000 0.00001 -0.00010 -0.00010 75 4YY 0.00002 0.00001 0.00012 -0.00011 -0.00011 76 4ZZ 0.00000 0.00001 0.00012 -0.00016 -0.00016 77 4XY 0.00002 -0.00002 0.00001 -0.00002 0.00002 78 4XZ 0.00002 0.00001 -0.00005 0.00002 -0.00002 79 4YZ -0.00002 -0.00001 0.00001 0.00000 0.00004 80 8 H 1S 0.00005 0.00002 -0.00007 -0.00010 -0.00022 81 2S -0.00040 -0.00025 0.00219 0.00022 -0.00002 82 9 H 1S -0.00004 -0.00002 0.00007 0.00015 0.00004 83 2S -0.00003 -0.00004 0.00010 0.00076 0.00049 84 10 C 1S 0.00000 0.00001 0.00002 0.00011 -0.00009 85 2S 0.00001 0.00004 0.00006 0.00029 0.00000 86 2PX 0.00001 -0.00007 -0.00003 -0.00005 0.00024 87 2PY 0.00001 -0.00002 -0.00004 -0.00001 0.00012 88 2PZ 0.00000 -0.00002 -0.00002 -0.00011 0.00023 89 3S 0.00000 -0.00043 -0.00021 -0.00138 -0.00215 90 3PX 0.00006 0.00028 0.00002 0.00074 -0.00079 91 3PY 0.00003 0.00021 0.00033 0.00036 0.00062 92 3PZ -0.00015 0.00039 0.00025 0.00047 0.00041 93 4XX 0.00000 0.00006 0.00004 0.00013 -0.00010 94 4YY -0.00001 0.00000 0.00000 0.00005 -0.00015 95 4ZZ 0.00001 0.00000 0.00003 0.00012 -0.00012 96 4XY -0.00001 0.00000 0.00000 -0.00004 -0.00003 97 4XZ 0.00000 0.00002 -0.00001 0.00000 -0.00004 98 4YZ 0.00001 -0.00001 0.00001 -0.00005 -0.00005 99 11 H 1S 0.00000 0.00013 0.00002 0.00012 -0.00003 100 2S 0.00004 -0.00023 -0.00021 0.00008 -0.00033 101 12 H 1S 0.00000 -0.00004 0.00000 -0.00003 0.00013 102 2S 0.00002 -0.00017 -0.00014 -0.00021 0.00061 103 13 H 1S -0.00001 -0.00003 -0.00003 -0.00006 -0.00001 104 2S -0.00004 0.00010 -0.00002 -0.00029 0.00005 105 14 H 1S 0.00003 0.00001 -0.00002 -0.00016 0.00001 106 2S -0.00001 0.00002 -0.00024 -0.00023 -0.00019 107 15 C 1S -0.00001 0.00001 -0.00009 0.05810 0.99136 108 2S 0.00007 0.00027 -0.00029 0.00228 0.04951 109 2PX 0.00006 -0.00021 -0.00002 -0.00005 -0.00051 110 2PY 0.00002 0.00020 0.00014 0.00019 0.00019 111 2PZ -0.00004 0.00020 0.00003 -0.00002 0.00082 112 3S 0.00019 -0.00211 0.00023 0.00709 -0.01823 113 3PX -0.00048 0.00076 -0.00078 -0.00038 -0.00001 114 3PY 0.00001 -0.00085 -0.00013 -0.00312 0.00254 115 3PZ 0.00042 -0.00078 0.00035 0.00185 -0.00240 116 4XX -0.00004 0.00013 0.00011 -0.00066 -0.00886 117 4YY -0.00009 0.00014 -0.00002 -0.00085 -0.00869 118 4ZZ -0.00006 0.00006 -0.00004 -0.00065 -0.00867 119 4XY -0.00002 -0.00009 0.00001 -0.00010 -0.00007 120 4XZ 0.00002 -0.00008 -0.00018 0.00000 -0.00023 121 4YZ 0.00004 0.00008 0.00001 -0.00003 -0.00007 122 16 H 1S 0.00006 0.00012 0.00005 -0.00012 -0.00024 123 2S 0.00012 0.00001 0.00014 0.00062 0.00172 124 17 C 1S 0.00001 -0.00001 -0.00012 0.99136 -0.05853 125 2S 0.00029 0.00007 -0.00043 0.04966 -0.00353 126 2PX -0.00027 0.00005 -0.00008 -0.00055 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0.00178 0.00169 147 3PX -0.00030 -0.00056 -0.00124 0.00072 0.00059 148 3PY 0.00089 -0.00075 0.00023 -0.00014 -0.00025 149 3PZ 0.00008 0.00027 0.00007 -0.00090 -0.00098 150 4XX 0.00008 0.00012 -0.00869 0.00012 0.00011 151 4YY 0.00030 0.00024 -0.00875 0.00002 0.00002 152 4ZZ 0.00001 0.00005 -0.00872 -0.00006 -0.00002 153 4XY -0.00012 0.00014 0.00000 -0.00005 0.00000 154 4XZ -0.00004 -0.00008 -0.00001 -0.00013 -0.00013 155 4YZ 0.00001 -0.00009 -0.00001 0.00003 -0.00004 156 20 H 1S 0.00011 0.00010 -0.00016 -0.00014 -0.00015 157 2S 0.00008 0.00002 0.00230 -0.00016 -0.00023 158 21 H 1S 0.00009 0.00011 0.00002 0.00002 0.00001 159 2S 0.00010 0.00012 0.00239 0.00014 0.00027 160 22 O 1S 0.99271 0.00035 -0.00006 -0.00014 0.00006 161 2S 0.02576 0.00005 0.00001 -0.00027 0.00022 162 2PX 0.00023 -0.00002 0.00012 -0.00012 -0.00001 163 2PY 0.00082 -0.00002 -0.00001 0.00000 0.00006 164 2PZ -0.00038 0.00001 -0.00003 0.00005 -0.00001 165 3S 0.01307 -0.00010 0.00129 0.00298 -0.00190 166 3PX 0.00033 0.00000 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17 C 1S 1.99227 125 2S 0.70605 126 2PX 0.59566 127 2PY 0.78143 128 2PZ 0.62482 129 3S 0.49789 130 3PX 0.24097 131 3PY 0.18322 132 3PZ 0.27663 133 4XX -0.00682 134 4YY 0.00985 135 4ZZ -0.00577 136 4XY 0.01110 137 4XZ 0.01248 138 4YZ 0.01320 139 18 H 1S 0.52962 140 2S 0.30328 141 19 C 1S 1.99203 142 2S 0.71054 143 2PX 0.68398 144 2PY 0.53245 145 2PZ 0.76175 146 3S 0.45974 147 3PX 0.20354 148 3PY 0.10127 149 3PZ 0.28148 150 4XX 0.00963 151 4YY 0.00379 152 4ZZ 0.01083 153 4XY 0.02297 154 4XZ 0.01430 155 4YZ 0.01374 156 20 H 1S 0.53990 157 2S 0.32072 158 21 H 1S 0.53778 159 2S 0.30448 160 22 O 1S 1.99235 161 2S 0.89790 162 2PX 0.92101 163 2PY 0.95179 164 2PZ 1.04154 165 3S 1.01261 166 3PX 0.49925 167 3PY 0.54124 168 3PZ 0.60070 169 4XX 0.00204 170 4YY 0.00069 171 4ZZ -0.00761 172 4XY 0.00714 173 4XZ 0.00535 174 4YZ 0.00524 175 23 O 1S 1.99236 176 2S 0.89781 177 2PX 0.91032 178 2PY 0.97254 179 2PZ 1.02763 180 3S 1.01206 181 3PX 0.49880 182 3PY 0.57225 183 3PZ 0.58920 184 4XX 0.00230 185 4YY -0.00300 186 4ZZ -0.00621 187 4XY 0.00932 188 4XZ 0.00359 189 4YZ 0.00688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881578 0.571019 -0.044891 0.503759 0.366312 -0.050053 2 C 0.571019 4.991996 -0.028041 -0.041790 -0.052204 0.005505 3 C -0.044891 -0.028041 5.021094 0.554290 0.006531 -0.052582 4 C 0.503759 -0.041790 0.554290 4.929143 -0.053207 0.367748 5 H 0.366312 -0.052204 0.006531 -0.053207 0.626828 -0.007011 6 H -0.050053 0.005505 -0.052582 0.367748 -0.007011 0.620669 7 C -0.026183 0.374676 -0.029935 -0.035193 0.005989 -0.000061 8 H 0.001719 -0.044800 -0.003599 0.002923 -0.000245 0.000029 9 H -0.001069 -0.031719 0.003744 0.000600 -0.000109 0.000011 10 C -0.024785 -0.038918 0.373423 -0.029499 -0.000281 0.005437 11 H 0.000888 0.003282 -0.028816 0.003940 0.000012 -0.000174 12 H 0.002923 0.000657 -0.046846 -0.008223 -0.000073 0.000101 13 H 0.007168 0.000342 0.361153 -0.042597 -0.000146 -0.007707 14 H -0.041356 0.361458 0.000155 0.007359 -0.008109 -0.000150 15 C -0.020500 -0.012062 0.103886 -0.014163 -0.000101 0.000959 16 H 0.001798 0.001245 -0.022059 -0.004716 0.000012 -0.000026 17 C -0.020088 0.105504 -0.003180 -0.027240 0.000159 0.000037 18 H -0.004316 -0.018018 0.001162 0.003176 0.000750 0.000047 19 C -0.000049 0.000512 0.000842 -0.000006 -0.000001 0.000001 20 H 0.000010 -0.000091 -0.000058 0.000009 0.000000 0.000000 21 H -0.000020 0.000140 0.000138 0.000000 0.000000 0.000000 22 O 0.000556 -0.014284 0.000171 0.000503 -0.000017 0.000002 23 O 0.000593 -0.000678 -0.007945 0.000261 0.000002 -0.000011 7 8 9 10 11 12 1 C -0.026183 0.001719 -0.001069 -0.024785 0.000888 0.002923 2 C 0.374676 -0.044800 -0.031719 -0.038918 0.003282 0.000657 3 C -0.029935 -0.003599 0.003744 0.373423 -0.028816 -0.046846 4 C -0.035193 0.002923 0.000600 -0.029499 0.003940 -0.008223 5 H 0.005989 -0.000245 -0.000109 -0.000281 0.000012 -0.000073 6 H -0.000061 0.000029 0.000011 0.005437 -0.000174 0.000101 7 C 5.071121 0.341860 0.373897 0.346045 -0.027920 -0.037423 8 H 0.341860 0.623293 -0.038116 -0.030924 -0.010390 0.006154 9 H 0.373897 -0.038116 0.593084 -0.033761 0.001995 -0.008392 10 C 0.346045 -0.030924 -0.033761 5.025760 0.362464 0.376239 11 H -0.027920 -0.010390 0.001995 0.362464 0.594948 -0.040996 12 H -0.037423 0.006154 -0.008392 0.376239 -0.040996 0.609984 13 H 0.004905 -0.000246 -0.000129 -0.048585 -0.002808 0.000695 14 H -0.050603 0.002179 -0.003037 0.005180 -0.000147 -0.000018 15 C -0.006992 -0.006523 0.000884 -0.012168 -0.003852 0.001796 16 H 0.000135 0.000074 -0.000003 0.000544 0.000236 -0.000060 17 C 0.007314 -0.026329 0.001955 -0.013197 0.000415 0.000152 18 H 0.000527 0.001366 -0.000063 0.000261 -0.000011 0.000008 19 C 0.000332 -0.001291 -0.000074 0.000016 -0.000133 0.000001 20 H -0.000097 0.001704 -0.000005 0.000027 0.000012 0.000000 21 H 0.002392 -0.006249 0.000022 -0.000189 -0.000158 0.000002 22 O -0.012486 0.020082 -0.000068 0.000705 0.000035 -0.000011 23 O -0.006717 0.008632 0.000015 0.001446 0.005020 0.000007 13 14 15 16 17 18 1 C 0.007168 -0.041356 -0.020500 0.001798 -0.020088 -0.004316 2 C 0.000342 0.361458 -0.012062 0.001245 0.105504 -0.018018 3 C 0.361153 0.000155 0.103886 -0.022059 -0.003180 0.001162 4 C -0.042597 0.007359 -0.014163 -0.004716 -0.027240 0.003176 5 H -0.000146 -0.008109 -0.000101 0.000012 0.000159 0.000750 6 H -0.007707 -0.000150 0.000959 -0.000026 0.000037 0.000047 7 C 0.004905 -0.050603 -0.006992 0.000135 0.007314 0.000527 8 H -0.000246 0.002179 -0.006523 0.000074 -0.026329 0.001366 9 H -0.000129 -0.003037 0.000884 -0.000003 0.001955 -0.000063 10 C -0.048585 0.005180 -0.012168 0.000544 -0.013197 0.000261 11 H -0.002808 -0.000147 -0.003852 0.000236 0.000415 -0.000011 12 H 0.000695 -0.000018 0.001796 -0.000060 0.000152 0.000008 13 H 0.614821 -0.000002 -0.009685 0.000321 0.000967 -0.000041 14 H -0.000002 0.606178 0.001214 -0.000031 -0.009096 -0.000436 15 C -0.009685 0.001214 4.949090 0.379336 0.493463 -0.042835 16 H 0.000321 -0.000031 0.379336 0.547697 -0.042466 0.000336 17 C 0.000967 -0.009096 0.493463 -0.042466 4.948337 0.374175 18 H -0.000041 -0.000436 -0.042835 0.000336 0.374175 0.544689 19 C -0.000043 -0.000077 -0.060381 0.004844 -0.052557 0.005799 20 H -0.000001 0.000001 0.003447 0.000593 0.004189 0.000411 21 H 0.000001 0.000022 0.005469 -0.000340 0.004172 -0.000312 22 O -0.000011 0.001618 -0.041297 0.002114 0.226494 -0.036549 23 O 0.000292 -0.000025 0.221485 -0.037544 -0.040189 0.002775 19 20 21 22 23 1 C -0.000049 0.000010 -0.000020 0.000556 0.000593 2 C 0.000512 -0.000091 0.000140 -0.014284 -0.000678 3 C 0.000842 -0.000058 0.000138 0.000171 -0.007945 4 C -0.000006 0.000009 0.000000 0.000503 0.000261 5 H -0.000001 0.000000 0.000000 -0.000017 0.000002 6 H 0.000001 0.000000 0.000000 0.000002 -0.000011 7 C 0.000332 -0.000097 0.002392 -0.012486 -0.006717 8 H -0.001291 0.001704 -0.006249 0.020082 0.008632 9 H -0.000074 -0.000005 0.000022 -0.000068 0.000015 10 C 0.000016 0.000027 -0.000189 0.000705 0.001446 11 H -0.000133 0.000012 -0.000158 0.000035 0.005020 12 H 0.000001 0.000000 0.000002 -0.000011 0.000007 13 H -0.000043 -0.000001 0.000001 -0.000011 0.000292 14 H -0.000077 0.000001 0.000022 0.001618 -0.000025 15 C -0.060381 0.003447 0.005469 -0.041297 0.221485 16 H 0.004844 0.000593 -0.000340 0.002114 -0.037544 17 C -0.052557 0.004189 0.004172 0.226494 -0.040189 18 H 0.005799 0.000411 -0.000312 -0.036549 0.002775 19 C 4.682921 0.355241 0.372142 0.240803 0.253205 20 H 0.355241 0.646899 -0.065362 -0.043670 -0.042642 21 H 0.372142 -0.065362 0.607783 -0.038619 -0.038766 22 O 0.240803 -0.043670 -0.038619 8.209224 -0.044056 23 O 0.253205 -0.042642 -0.038766 -0.044056 8.210705 Mulliken charges: 1 1 C -0.105013 2 C -0.133733 3 C -0.158637 4 C -0.117076 5 H 0.114911 6 H 0.117228 7 C -0.295583 8 H 0.158695 9 H 0.140337 10 C -0.265241 11 H 0.142156 12 H 0.143325 13 H 0.121337 14 H 0.127723 15 C 0.069529 16 H 0.167961 17 C 0.067012 18 H 0.167097 19 C 0.197956 20 H 0.139382 21 H 0.157734 22 O -0.471237 23 O -0.485864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009898 2 C -0.006009 3 C -0.037299 4 C 0.000151 7 C 0.003449 10 C 0.020240 15 C 0.237490 17 C 0.234109 19 C 0.495072 22 O -0.471237 23 O -0.485864 APT charges: 1 1 C -0.060467 2 C 0.064013 3 C 0.152264 4 C -0.135575 5 H 0.003327 6 H 0.003859 7 C 0.053228 8 H -0.002401 9 H -0.025785 10 C 0.094849 11 H -0.024501 12 H -0.048010 13 H -0.033319 14 H -0.017243 15 C 0.283777 16 H 0.001288 17 C 0.383268 18 H 0.005833 19 C 0.828034 20 H -0.112699 21 H -0.051000 22 O -0.691495 23 O -0.671247 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057140 2 C 0.046770 3 C 0.118945 4 C -0.131716 7 C 0.025043 10 C 0.022338 15 C 0.285066 17 C 0.389102 19 C 0.664335 22 O -0.691495 23 O -0.671247 Electronic spatial extent (au): = 1468.6756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5899 Y= -0.1695 Z= -0.5939 Tot= 0.8541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0685 YY= -66.0858 ZZ= -61.3870 XY= -0.5737 XZ= -1.8675 YZ= 0.8293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8881 YY= -1.9054 ZZ= 2.7934 XY= -0.5737 XZ= -1.8675 YZ= 0.8293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.0404 YYY= -4.0447 ZZZ= -3.0486 XYY= 4.3245 XXY= 2.4210 XXZ= 0.6661 XZZ= -4.9646 YZZ= 1.1262 YYZ= -3.7948 XYZ= -1.0169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1057.8437 YYYY= -449.3728 ZZZZ= -377.0300 XXXY= -9.2053 XXXZ= -19.8229 YYYX= -1.2410 YYYZ= 0.3796 ZZZX= -3.4747 ZZZY= -5.5514 XXYY= -272.4515 XXZZ= -234.7712 YYZZ= -134.9449 XXYZ= 7.7179 YYXZ= -2.8351 ZZXY= 0.0868 N-N= 6.517140317316D+02 E-N=-2.468484463945D+03 KE= 4.958976114299D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.178125 29.026318 2 O -19.172945 29.026655 3 O -10.293734 15.889062 4 O -10.240856 15.886022 5 O -10.235794 15.887313 6 O -10.186617 15.887307 7 O -10.186267 15.887059 8 O -10.175649 15.884909 9 O -10.174569 15.886731 10 O -10.171790 15.880795 11 O -10.167390 15.881251 12 O -1.106520 2.290282 13 O -1.010897 2.783688 14 O -0.830797 1.396353 15 O -0.764871 1.727267 16 O -0.733628 1.474283 17 O -0.726358 1.519424 18 O -0.644579 1.887567 19 O -0.611500 1.772675 20 O -0.600921 1.427531 21 O -0.584049 1.410121 22 O -0.530815 1.351954 23 O -0.512013 1.185641 24 O -0.495134 0.980029 25 O -0.473091 1.322246 26 O -0.453269 1.471140 27 O -0.449845 1.559511 28 O -0.436053 1.248200 29 O -0.405699 1.341315 30 O -0.394894 1.244880 31 O -0.386287 1.777761 32 O -0.383767 1.301809 33 O -0.367187 1.632384 34 O -0.353108 2.214071 35 O -0.341389 1.356548 36 O -0.329944 1.983785 37 O -0.318484 1.395812 38 O -0.312371 1.374614 39 O -0.286262 1.418441 40 O -0.198156 1.348344 41 O -0.188550 1.727706 42 V -0.010564 1.468061 43 V 0.006247 1.664988 44 V 0.092028 1.004649 45 V 0.107426 1.232526 46 V 0.116035 1.323248 47 V 0.126911 1.781332 48 V 0.134694 1.090916 49 V 0.140097 1.267958 50 V 0.144359 1.176832 51 V 0.150847 1.883636 52 V 0.158625 1.086240 53 V 0.174453 1.396895 54 V 0.175568 1.260461 55 V 0.190697 1.286528 56 V 0.193088 1.640502 57 V 0.202045 1.804039 58 V 0.204391 1.186989 59 V 0.244085 1.467717 60 V 0.250501 1.418290 61 V 0.270762 1.540452 62 V 0.293051 1.632159 63 V 0.309368 1.537405 64 V 0.333573 1.714991 65 V 0.365931 2.465866 66 V 0.416117 1.814159 67 V 0.464795 1.744069 68 V 0.483690 1.823980 69 V 0.498453 1.744584 70 V 0.522470 2.058762 71 V 0.536174 2.592065 72 V 0.542530 1.814772 73 V 0.547639 2.188882 74 V 0.555971 2.181310 75 V 0.571640 2.004800 76 V 0.581808 2.132414 77 V 0.600494 2.201225 78 V 0.615492 2.077717 79 V 0.634978 2.104620 80 V 0.636050 2.350430 81 V 0.659633 2.517661 82 V 0.679160 2.496801 83 V 0.701889 2.303631 84 V 0.716943 2.443875 85 V 0.740463 2.542919 86 V 0.750526 2.493041 87 V 0.762906 2.329173 88 V 0.790873 2.544643 89 V 0.806601 2.613020 90 V 0.820038 2.636269 91 V 0.829618 2.489202 92 V 0.849590 2.760866 93 V 0.852864 2.583026 94 V 0.863061 2.562785 95 V 0.877047 2.655396 96 V 0.879687 2.624520 97 V 0.885732 2.666502 98 V 0.899155 2.744389 99 V 0.907605 2.541357 100 V 0.911690 2.686970 101 V 0.927416 2.572992 102 V 0.947399 2.623004 103 V 0.970080 2.665011 104 V 1.006820 2.426409 105 V 1.024851 2.644604 106 V 1.032043 2.563744 107 V 1.047993 2.853607 108 V 1.096664 2.567623 109 V 1.108478 2.870712 110 V 1.115838 2.508107 111 V 1.132357 2.734523 112 V 1.163688 2.521302 113 V 1.185660 2.524837 114 V 1.210059 2.583307 115 V 1.236258 2.494103 116 V 1.292717 2.896129 117 V 1.334115 2.640719 118 V 1.390657 2.597028 119 V 1.410125 2.604503 120 V 1.435945 2.629106 121 V 1.452271 2.626193 122 V 1.479441 2.682668 123 V 1.507072 2.666911 124 V 1.526272 2.676705 125 V 1.551844 2.799578 126 V 1.567395 2.736657 127 V 1.612173 2.810181 128 V 1.646463 2.826906 129 V 1.669546 2.859520 130 V 1.711873 2.819302 131 V 1.762756 3.063882 132 V 1.781916 3.037879 133 V 1.801764 3.012916 134 V 1.867243 3.235446 135 V 1.886432 3.169407 136 V 1.899014 3.327483 137 V 1.921643 3.305626 138 V 1.932526 3.314196 139 V 1.967758 3.534756 140 V 1.971696 3.451922 141 V 1.978150 3.803386 142 V 1.999847 3.446761 143 V 2.018130 3.426951 144 V 2.025062 3.615645 145 V 2.061391 3.619104 146 V 2.082221 3.494192 147 V 2.105511 3.577876 148 V 2.135717 3.536101 149 V 2.175351 3.606332 150 V 2.205148 3.740108 151 V 2.252932 3.676069 152 V 2.263261 3.567050 153 V 2.271242 3.555867 154 V 2.280131 3.581590 155 V 2.304858 3.681779 156 V 2.335023 3.664902 157 V 2.392758 3.776954 158 V 2.411531 3.792320 159 V 2.430730 3.871786 160 V 2.441761 3.798577 161 V 2.464224 3.808314 162 V 2.471692 3.918475 163 V 2.502115 3.935621 164 V 2.532344 3.894494 165 V 2.607418 4.309722 166 V 2.619289 4.298870 167 V 2.652390 4.243758 168 V 2.678312 4.326851 169 V 2.687155 4.299893 170 V 2.717721 4.405283 171 V 2.736317 4.302932 172 V 2.764339 4.345597 173 V 2.790052 4.561427 174 V 2.871229 4.478789 175 V 2.889837 4.648673 176 V 2.937385 4.763519 177 V 3.102479 4.906950 178 V 3.120449 4.820197 179 V 4.017304 10.857863 180 V 4.056404 10.798083 181 V 4.157495 10.192997 182 V 4.248548 10.350122 183 V 4.298754 10.332246 184 V 4.354828 10.363514 185 V 4.362460 10.264287 186 V 4.471678 10.463874 187 V 4.525370 10.435551 188 V 4.626693 10.762748 189 V 4.824334 11.351258 Total kinetic energy from orbitals= 4.958976114299D+02 Exact polarizability: 122.523 -2.306 94.712 -5.771 -2.886 87.319 Approx polarizability: 202.878 -3.515 173.278 -10.177 -15.522 133.408 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -535.9117 -30.5204 -25.2979 -18.6604 -0.0008 0.0003 Low frequencies --- 0.0007 86.4391 139.1776 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.3921539 5.1940857 7.1217203 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -535.9102 84.0626 139.1421 Red. masses -- 6.4857 3.6958 5.1062 Frc consts -- 1.0975 0.0154 0.0582 IR Inten -- 1.0495 0.2032 0.6297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.06 -0.09 -0.04 0.03 -0.02 0.05 -0.10 2 6 0.28 -0.05 0.18 -0.16 0.09 -0.02 -0.08 0.01 -0.15 3 6 0.34 0.07 0.07 0.16 0.02 -0.01 0.13 0.09 0.13 4 6 0.01 0.06 0.00 0.02 -0.07 -0.01 0.02 0.09 0.01 5 1 -0.13 -0.04 -0.08 -0.18 -0.09 0.06 -0.06 0.07 -0.18 6 1 -0.21 -0.07 -0.13 0.02 -0.15 -0.01 0.01 0.14 0.00 7 6 0.00 -0.01 -0.03 -0.03 0.15 -0.03 0.01 -0.04 -0.02 8 1 0.00 -0.09 -0.18 0.00 0.35 -0.09 0.02 0.07 -0.05 9 1 -0.12 0.07 0.02 -0.11 0.11 -0.02 -0.04 -0.19 -0.04 10 6 0.01 0.00 0.00 0.20 0.05 0.00 0.16 -0.06 0.14 11 1 -0.04 -0.01 -0.08 0.36 0.17 0.03 0.26 -0.01 0.26 12 1 -0.06 0.04 0.13 0.25 -0.13 -0.01 0.19 -0.24 0.15 13 1 0.16 0.05 0.01 0.23 0.00 -0.04 0.12 0.13 0.20 14 1 0.14 -0.04 0.09 -0.27 0.13 0.01 -0.09 -0.01 -0.20 15 6 -0.28 -0.10 -0.12 -0.04 0.07 0.06 -0.05 -0.11 -0.06 16 1 0.33 0.25 0.21 -0.03 0.17 0.11 0.11 -0.21 -0.07 17 6 -0.27 0.07 -0.25 0.06 0.05 -0.01 0.02 -0.07 0.14 18 1 0.14 -0.06 0.14 0.10 0.13 -0.11 -0.11 -0.13 0.15 19 6 -0.04 -0.01 0.02 -0.05 -0.15 -0.01 -0.05 0.03 -0.04 20 1 -0.02 -0.03 -0.01 -0.04 -0.15 -0.02 -0.06 -0.13 -0.02 21 1 -0.04 -0.01 0.01 -0.08 -0.24 0.00 -0.05 0.23 -0.07 22 8 -0.01 -0.01 0.03 0.02 -0.09 -0.10 0.02 0.04 0.21 23 8 -0.05 0.01 0.02 -0.10 -0.05 0.09 -0.13 -0.02 -0.26 4 5 6 A A A Frequencies -- 152.3402 183.9643 240.2390 Red. masses -- 2.2856 3.4954 5.6577 Frc consts -- 0.0313 0.0697 0.1924 IR Inten -- 4.2870 1.5932 0.5903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.02 0.03 0.02 -0.04 0.10 -0.03 2 6 -0.06 0.01 -0.03 0.15 0.00 0.15 -0.07 0.08 -0.05 3 6 0.04 0.01 0.01 -0.14 -0.02 0.01 0.02 0.11 0.04 4 6 0.04 0.00 0.05 -0.13 0.01 -0.07 -0.02 0.11 0.00 5 1 0.01 -0.01 0.04 0.04 0.04 0.02 -0.04 0.11 -0.04 6 1 0.09 0.00 0.07 -0.28 0.00 -0.15 -0.04 0.12 -0.02 7 6 -0.04 0.00 -0.01 0.09 0.02 0.09 -0.10 0.09 -0.07 8 1 -0.03 0.00 0.02 0.09 0.08 -0.03 -0.07 0.22 -0.21 9 1 -0.01 -0.01 -0.02 -0.02 0.06 0.13 -0.26 0.03 -0.04 10 6 -0.05 0.02 -0.01 0.19 -0.05 0.08 0.08 0.05 0.05 11 1 -0.08 0.00 -0.05 0.38 0.04 0.28 0.21 0.12 0.15 12 1 -0.08 0.05 0.05 0.33 -0.26 -0.12 0.13 -0.14 0.04 13 1 0.06 0.00 0.01 -0.23 -0.01 0.02 -0.04 0.11 0.04 14 1 -0.09 0.01 -0.04 0.25 -0.01 0.19 -0.03 0.08 -0.03 15 6 -0.01 -0.01 -0.04 0.05 0.01 0.03 0.07 -0.22 -0.02 16 1 0.03 0.00 -0.03 0.04 -0.04 0.01 0.08 -0.24 -0.03 17 6 0.01 0.00 -0.03 -0.01 0.00 0.00 -0.13 -0.21 -0.03 18 1 0.01 0.01 -0.05 0.11 -0.01 0.07 -0.23 -0.27 0.00 19 6 0.12 0.01 0.23 -0.03 0.02 0.00 0.06 0.07 0.01 20 1 -0.11 0.09 0.64 -0.12 0.07 0.16 0.08 0.30 -0.03 21 1 0.56 0.00 0.31 0.15 -0.01 0.03 0.05 0.03 0.02 22 8 -0.03 -0.03 -0.09 -0.11 -0.01 -0.16 -0.19 -0.07 -0.05 23 8 -0.04 -0.01 -0.11 -0.07 0.00 -0.11 0.29 -0.08 0.13 7 8 9 A A A Frequencies -- 267.9350 297.3757 402.3845 Red. masses -- 4.6083 2.6100 2.9850 Frc consts -- 0.1949 0.1360 0.2848 IR Inten -- 0.2935 2.1475 0.1835 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 -0.01 0.19 0.05 0.12 0.01 0.01 0.09 2 6 0.05 0.00 -0.09 0.02 -0.02 -0.04 -0.11 0.01 -0.04 3 6 0.12 0.00 -0.03 -0.07 -0.04 -0.07 -0.11 -0.01 -0.02 4 6 0.19 0.01 0.04 0.10 0.02 0.03 0.05 0.03 0.13 5 1 0.19 0.01 0.01 0.42 0.08 0.28 0.04 0.03 0.07 6 1 0.33 0.05 0.12 0.21 0.01 0.09 0.16 0.02 0.19 7 6 0.16 -0.02 0.00 -0.14 -0.01 -0.12 0.20 -0.01 0.10 8 1 0.13 -0.08 0.19 -0.11 0.08 -0.30 0.17 0.02 0.39 9 1 0.37 -0.03 -0.06 -0.33 -0.01 -0.07 0.51 -0.09 0.01 10 6 -0.02 0.06 -0.06 0.07 -0.10 -0.04 0.09 0.02 0.01 11 1 -0.20 -0.04 -0.20 0.27 0.02 0.11 0.12 0.01 0.13 12 1 -0.11 0.29 0.03 0.16 -0.37 -0.12 0.17 0.04 -0.16 13 1 0.15 -0.01 -0.05 -0.13 -0.04 -0.08 -0.15 -0.03 -0.06 14 1 0.07 0.00 -0.07 0.08 -0.03 -0.05 -0.26 0.02 -0.12 15 6 0.00 -0.02 0.14 -0.05 0.03 0.00 -0.12 -0.01 -0.15 16 1 0.05 -0.07 0.13 -0.12 0.02 -0.02 -0.19 0.01 -0.16 17 6 -0.04 -0.03 0.15 -0.05 0.02 -0.02 -0.10 -0.01 -0.14 18 1 -0.07 -0.01 0.11 -0.08 0.03 -0.04 -0.15 -0.02 -0.16 19 6 -0.17 0.03 -0.03 -0.03 0.01 0.04 0.01 -0.01 -0.02 20 1 -0.18 0.14 -0.02 -0.03 -0.01 0.03 0.03 -0.02 -0.05 21 1 -0.15 0.00 -0.02 -0.04 0.01 0.04 -0.02 -0.01 -0.02 22 8 -0.27 -0.02 -0.11 0.00 0.03 0.05 0.02 0.00 0.01 23 8 -0.09 -0.01 0.01 -0.04 0.02 0.04 0.02 -0.01 0.01 10 11 12 A A A Frequencies -- 509.1518 535.8582 593.4104 Red. masses -- 3.8808 3.3785 5.1952 Frc consts -- 0.5927 0.5716 1.0779 IR Inten -- 3.8504 5.2789 0.3498 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.16 0.12 -0.19 0.07 -0.13 0.12 -0.06 -0.15 2 6 -0.09 0.06 0.03 0.05 0.06 0.12 0.08 0.24 -0.08 3 6 0.14 0.05 -0.08 -0.04 -0.04 -0.10 -0.03 -0.26 0.12 4 6 -0.03 0.04 -0.17 0.25 0.08 0.02 0.12 -0.11 -0.14 5 1 0.04 0.12 0.23 -0.42 0.00 -0.21 0.01 -0.20 0.03 6 1 -0.09 -0.13 -0.22 0.56 0.11 0.20 0.07 0.14 -0.15 7 6 -0.07 -0.10 0.16 -0.06 0.00 0.12 -0.06 0.11 0.16 8 1 -0.10 -0.16 0.49 -0.07 -0.06 0.05 -0.05 0.07 -0.03 9 1 0.32 -0.05 0.07 -0.09 0.13 0.15 -0.23 -0.08 0.16 10 6 -0.04 -0.18 -0.08 -0.01 -0.11 -0.06 -0.04 0.02 0.19 11 1 0.08 -0.10 -0.08 0.15 -0.01 0.00 -0.04 0.11 -0.07 12 1 -0.03 -0.31 -0.04 0.07 -0.25 -0.17 -0.06 0.11 0.19 13 1 0.04 0.12 0.04 0.04 0.04 0.05 0.00 -0.22 0.20 14 1 0.03 -0.02 -0.09 0.06 0.01 -0.01 0.20 0.25 0.02 15 6 -0.12 -0.02 -0.10 0.09 0.01 0.04 -0.15 0.00 -0.18 16 1 -0.01 0.01 -0.05 -0.05 -0.06 -0.03 -0.34 -0.04 -0.25 17 6 0.11 0.02 0.11 -0.08 0.00 -0.04 0.04 0.00 0.02 18 1 0.20 0.02 0.16 -0.01 -0.04 0.04 -0.06 0.00 -0.03 19 6 0.02 0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 20 1 0.02 0.06 -0.03 -0.02 -0.05 0.02 -0.01 0.02 0.01 21 1 0.01 0.01 -0.02 -0.01 -0.02 0.01 -0.02 0.00 0.01 22 8 -0.03 -0.01 -0.05 0.02 -0.01 0.02 -0.02 0.01 -0.02 23 8 0.05 0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 0.05 13 14 15 A A A Frequencies -- 606.3835 705.4776 739.2822 Red. masses -- 3.7687 1.2798 5.0704 Frc consts -- 0.8165 0.3753 1.6327 IR Inten -- 1.0313 35.8833 3.9362 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 0.07 -0.03 0.02 -0.02 0.02 0.02 0.05 2 6 -0.07 0.12 -0.07 -0.01 -0.04 0.02 0.00 0.00 0.02 3 6 0.06 -0.08 0.02 0.04 0.05 0.00 0.02 0.01 -0.01 4 6 -0.01 -0.03 -0.15 -0.06 -0.03 -0.05 0.04 0.02 0.01 5 1 0.12 0.00 0.24 0.33 0.05 0.27 -0.26 0.00 -0.19 6 1 -0.24 -0.09 -0.28 0.33 0.07 0.18 -0.31 -0.15 -0.19 7 6 -0.03 0.00 0.09 0.01 0.00 0.02 0.01 -0.03 0.00 8 1 -0.05 -0.03 0.29 0.01 0.04 0.02 0.02 -0.02 -0.11 9 1 0.21 -0.12 0.01 0.00 -0.02 0.02 -0.09 -0.01 0.03 10 6 -0.02 -0.02 0.03 0.01 0.00 0.02 0.02 -0.01 0.00 11 1 -0.06 0.00 -0.15 -0.04 -0.03 0.00 -0.07 -0.06 -0.05 12 1 -0.08 0.05 0.13 -0.01 0.07 0.02 -0.03 0.08 0.05 13 1 -0.14 -0.07 0.01 0.42 0.12 0.15 -0.18 -0.02 -0.07 14 1 -0.03 0.10 -0.09 0.36 -0.05 0.28 -0.23 -0.01 -0.18 15 6 0.20 0.01 0.18 0.03 0.03 -0.03 0.11 -0.03 -0.09 16 1 0.31 0.10 0.26 -0.26 -0.09 -0.17 -0.15 0.15 -0.07 17 6 -0.19 -0.03 -0.19 -0.02 -0.02 -0.03 0.08 0.02 -0.06 18 1 -0.25 -0.02 -0.23 -0.25 0.02 -0.20 -0.04 -0.21 0.19 19 6 0.00 -0.03 0.00 -0.02 -0.01 0.01 -0.17 0.02 0.07 20 1 0.00 -0.05 0.00 -0.04 -0.01 0.03 -0.29 0.03 0.22 21 1 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.09 0.02 0.10 22 8 0.04 0.00 0.07 0.00 0.04 0.01 0.03 0.32 -0.04 23 8 -0.04 -0.02 -0.07 -0.01 -0.04 0.01 -0.02 -0.33 0.07 16 17 18 A A A Frequencies -- 769.0210 805.5923 822.1108 Red. masses -- 1.3660 1.5665 1.4016 Frc consts -- 0.4760 0.5990 0.5581 IR Inten -- 8.0391 2.9611 1.7367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.04 0.09 -0.05 0.01 0.00 0.02 0.03 2 6 -0.03 -0.06 0.03 0.06 0.04 0.01 -0.01 0.02 -0.01 3 6 0.03 0.00 -0.02 0.03 0.07 -0.01 -0.02 -0.01 -0.01 4 6 0.07 0.02 -0.02 -0.03 -0.03 0.04 -0.04 -0.01 -0.05 5 1 -0.15 0.06 -0.08 -0.22 -0.07 -0.25 0.02 0.01 0.07 6 1 -0.25 -0.18 -0.21 -0.20 -0.07 -0.06 0.24 0.05 0.11 7 6 0.03 -0.04 0.02 -0.03 0.00 0.01 0.05 -0.02 -0.01 8 1 0.06 0.12 -0.24 -0.06 -0.19 0.11 0.07 0.12 -0.19 9 1 -0.29 -0.03 0.11 0.11 0.08 -0.01 -0.20 -0.08 0.05 10 6 0.06 0.00 0.02 -0.05 0.01 -0.02 0.03 -0.02 0.03 11 1 -0.21 -0.16 -0.16 0.15 0.12 0.13 -0.17 -0.15 -0.06 12 1 -0.06 0.33 0.13 0.02 -0.28 -0.03 -0.03 0.24 0.03 13 1 -0.20 -0.01 -0.06 0.31 0.07 0.02 0.16 0.05 0.11 14 1 0.03 -0.10 -0.03 -0.25 0.06 -0.18 -0.25 0.02 -0.20 15 6 0.01 0.02 -0.01 0.08 0.06 -0.02 0.07 0.04 -0.04 16 1 -0.33 -0.23 -0.22 -0.43 -0.26 -0.32 -0.06 0.00 -0.10 17 6 0.00 -0.02 0.01 -0.05 0.04 0.01 -0.08 0.06 0.01 18 1 -0.24 0.09 -0.25 -0.12 0.08 -0.08 0.44 -0.13 0.53 19 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 20 1 0.01 -0.02 -0.01 -0.01 -0.04 0.01 0.02 -0.05 -0.01 21 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 22 8 0.00 -0.03 0.00 -0.03 -0.05 0.02 -0.02 -0.05 0.02 23 8 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 838.1157 859.3334 863.3649 Red. masses -- 1.3663 3.3797 3.5913 Frc consts -- 0.5655 1.4705 1.5772 IR Inten -- 13.5523 4.8705 13.4335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.03 -0.02 0.05 0.08 -0.06 0.04 0.01 2 6 -0.02 -0.01 -0.02 0.01 0.20 0.03 -0.01 0.05 0.02 3 6 0.03 -0.01 0.03 -0.02 -0.06 0.10 -0.02 -0.06 0.07 4 6 0.07 0.01 0.03 -0.05 0.00 0.05 0.04 0.03 0.05 5 1 0.19 0.00 0.21 -0.32 -0.05 0.01 -0.02 0.02 0.09 6 1 -0.26 -0.09 -0.17 -0.07 0.04 0.04 -0.24 -0.02 -0.10 7 6 -0.03 0.00 -0.07 0.13 0.03 -0.20 0.05 0.03 -0.11 8 1 -0.05 -0.04 0.22 0.12 -0.05 -0.14 0.05 0.06 -0.03 9 1 0.28 -0.08 -0.17 0.15 0.03 -0.21 0.10 0.05 -0.12 10 6 0.00 0.02 0.02 -0.03 -0.20 -0.07 0.01 -0.10 -0.05 11 1 0.05 0.06 0.04 -0.16 -0.32 -0.08 -0.09 -0.16 -0.11 12 1 -0.01 -0.10 0.09 -0.09 -0.06 0.00 -0.05 0.01 0.01 13 1 -0.26 -0.07 -0.10 0.25 0.07 0.36 -0.12 -0.03 0.13 14 1 0.29 0.00 0.26 -0.04 0.29 0.20 0.26 0.07 0.28 15 6 0.06 0.01 -0.03 -0.01 -0.07 0.04 0.01 0.15 -0.09 16 1 -0.25 -0.19 -0.21 -0.21 -0.19 -0.07 0.29 0.31 0.05 17 6 -0.06 0.02 0.01 0.03 -0.10 -0.02 0.00 0.19 0.06 18 1 0.27 -0.12 0.36 -0.06 -0.09 -0.09 -0.28 0.32 -0.23 19 6 0.00 0.01 0.00 -0.01 0.05 0.00 -0.01 -0.11 0.01 20 1 0.00 -0.07 0.01 -0.01 -0.01 0.01 0.00 0.05 -0.01 21 1 0.00 -0.04 0.01 -0.01 -0.08 0.01 0.02 0.18 -0.03 22 8 0.02 -0.01 -0.02 0.05 0.03 -0.05 -0.13 -0.08 0.10 23 8 -0.02 0.01 0.02 -0.06 0.07 0.04 0.13 -0.13 -0.08 22 23 24 A A A Frequencies -- 922.8763 955.3140 958.1335 Red. masses -- 2.1862 2.0584 1.7803 Frc consts -- 1.0971 1.1068 0.9630 IR Inten -- 1.5285 29.4046 15.1466 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 -0.03 -0.01 -0.03 0.01 0.02 0.01 2 6 -0.03 -0.12 -0.03 0.02 -0.04 0.05 -0.03 0.01 -0.05 3 6 0.00 -0.07 0.14 0.04 -0.02 0.08 -0.05 -0.01 -0.05 4 6 -0.02 0.06 0.05 -0.02 0.02 -0.04 0.04 0.00 0.07 5 1 0.16 0.13 -0.20 0.27 0.03 0.18 -0.10 0.02 -0.09 6 1 -0.27 0.24 -0.07 0.17 0.17 0.07 -0.36 -0.15 -0.16 7 6 -0.04 0.10 0.09 0.00 0.04 -0.02 -0.01 -0.03 0.04 8 1 -0.01 0.30 0.08 -0.01 -0.02 0.05 0.00 0.02 -0.04 9 1 0.02 0.37 0.12 0.09 0.19 -0.02 -0.11 -0.13 0.04 10 6 0.02 -0.06 -0.16 0.01 -0.02 -0.03 0.01 0.02 -0.01 11 1 0.06 0.05 -0.39 0.00 0.00 -0.13 0.01 0.02 0.01 12 1 0.02 0.07 -0.20 -0.04 -0.03 0.08 0.05 0.09 -0.12 13 1 0.16 0.02 0.33 -0.38 -0.04 0.02 0.55 0.05 0.10 14 1 0.04 -0.17 -0.09 -0.40 0.00 -0.20 0.36 -0.03 0.14 15 6 0.03 -0.01 -0.03 -0.03 0.00 0.06 -0.02 0.02 0.02 16 1 0.00 -0.06 -0.06 -0.32 -0.06 -0.04 -0.05 0.28 0.14 17 6 -0.03 -0.01 0.00 0.02 0.03 -0.01 0.02 -0.03 -0.04 18 1 0.03 -0.10 0.15 0.11 0.23 -0.23 0.23 -0.02 0.04 19 6 0.00 -0.04 0.01 0.02 0.19 -0.04 0.01 0.17 -0.02 20 1 0.00 -0.06 0.00 0.00 0.14 -0.01 0.01 0.13 -0.02 21 1 -0.02 -0.08 0.01 0.05 0.25 -0.04 0.02 0.20 -0.03 22 8 0.01 0.02 -0.01 0.03 -0.08 0.00 0.02 -0.09 0.02 23 8 -0.01 0.03 0.01 -0.03 -0.12 0.00 -0.04 -0.07 0.01 25 26 27 A A A Frequencies -- 974.7214 998.9704 1019.1013 Red. masses -- 1.4146 5.1716 2.2203 Frc consts -- 0.7919 3.0408 1.3586 IR Inten -- 13.9619 10.1222 4.9100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.08 -0.01 0.02 -0.01 -0.09 0.15 0.02 2 6 0.03 0.06 0.02 0.00 -0.03 0.04 0.07 -0.03 0.06 3 6 -0.02 0.05 -0.04 0.02 0.00 0.03 -0.04 -0.15 0.05 4 6 0.04 0.02 0.06 -0.01 -0.01 -0.03 0.02 -0.01 -0.02 5 1 0.54 -0.03 0.45 0.05 0.03 0.02 0.06 0.16 0.17 6 1 -0.37 -0.12 -0.19 0.09 0.02 0.02 -0.08 -0.04 -0.07 7 6 0.03 0.00 0.05 0.01 0.01 -0.01 -0.04 -0.08 -0.09 8 1 0.04 -0.01 -0.12 -0.01 -0.12 -0.02 -0.06 -0.21 0.10 9 1 -0.15 0.00 0.09 0.11 0.08 -0.02 0.16 -0.19 -0.15 10 6 -0.01 -0.05 -0.01 -0.01 0.02 0.00 0.04 0.15 0.00 11 1 -0.05 -0.10 0.06 0.04 0.06 0.01 0.15 0.27 -0.12 12 1 -0.01 0.01 -0.04 0.01 -0.09 0.01 0.08 0.02 -0.03 13 1 0.17 0.09 0.04 -0.20 -0.03 -0.03 0.50 -0.14 0.12 14 1 -0.34 0.09 -0.18 -0.11 -0.01 -0.02 -0.25 -0.11 -0.42 15 6 0.00 -0.02 0.00 0.21 -0.01 -0.24 -0.02 -0.02 0.00 16 1 0.08 -0.02 0.02 0.36 0.35 -0.04 0.05 -0.07 -0.01 17 6 0.01 -0.01 0.00 0.19 -0.08 -0.12 0.02 0.01 0.02 18 1 -0.07 -0.01 -0.03 0.04 -0.15 -0.14 -0.08 0.05 -0.07 19 6 -0.01 -0.02 0.01 -0.32 0.09 0.14 -0.01 -0.03 0.00 20 1 -0.01 -0.01 0.00 -0.32 0.06 0.17 -0.01 -0.02 0.01 21 1 -0.01 -0.04 0.01 -0.29 0.05 0.16 0.00 -0.03 0.01 22 8 0.00 0.01 0.00 -0.02 -0.18 0.08 0.00 0.02 -0.01 23 8 0.01 0.02 0.00 -0.02 0.15 0.06 0.01 0.01 -0.01 28 29 30 A A A Frequencies -- 1032.7974 1060.7927 1069.6140 Red. masses -- 2.5308 2.1479 2.0805 Frc consts -- 1.5905 1.4240 1.4024 IR Inten -- 0.0997 115.2309 7.7224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 0.02 -0.03 0.04 -0.06 -0.02 2 6 0.07 0.15 -0.07 0.04 0.03 0.03 0.03 -0.02 0.05 3 6 0.05 0.00 0.01 0.01 0.02 0.01 -0.08 0.04 -0.06 4 6 -0.14 -0.04 0.17 -0.03 -0.03 0.04 0.02 0.03 0.00 5 1 0.05 0.06 -0.01 0.07 0.06 -0.04 -0.04 -0.06 -0.11 6 1 0.06 0.04 0.30 0.04 -0.09 0.08 0.00 -0.01 -0.02 7 6 -0.08 -0.10 0.07 -0.04 -0.02 -0.01 -0.13 0.04 -0.04 8 1 -0.07 -0.11 -0.01 -0.05 -0.12 0.07 -0.14 0.10 0.36 9 1 -0.11 -0.32 0.04 0.08 0.04 -0.03 0.34 -0.11 -0.18 10 6 0.11 -0.01 -0.10 0.06 -0.01 -0.01 0.13 -0.04 0.04 11 1 0.01 0.00 -0.40 -0.04 -0.04 -0.16 -0.19 -0.20 -0.27 12 1 0.03 0.19 -0.01 -0.06 0.03 0.20 -0.11 0.25 0.38 13 1 -0.23 -0.20 -0.35 -0.13 -0.04 -0.10 0.14 0.15 0.14 14 1 0.32 0.05 -0.15 -0.09 0.02 -0.10 -0.14 0.03 0.06 15 6 0.01 -0.02 0.02 0.06 0.07 -0.10 -0.05 0.02 0.06 16 1 -0.04 -0.20 -0.08 -0.06 0.55 0.11 -0.20 0.03 0.03 17 6 0.00 0.04 -0.01 0.01 -0.09 0.03 0.07 -0.04 -0.08 18 1 0.10 0.11 -0.06 -0.44 -0.35 0.15 0.21 -0.07 0.02 19 6 -0.05 0.00 0.02 0.17 0.01 -0.05 -0.04 -0.04 0.02 20 1 -0.07 0.02 0.05 0.21 -0.09 -0.12 -0.03 0.12 0.01 21 1 -0.01 0.01 0.02 0.02 0.00 -0.07 -0.04 0.01 0.01 22 8 0.02 -0.01 0.00 -0.07 0.00 0.01 -0.03 0.02 0.03 23 8 0.03 0.00 -0.01 -0.12 0.00 0.06 0.05 0.02 -0.04 31 32 33 A A A Frequencies -- 1085.6502 1104.2788 1166.7026 Red. masses -- 2.3647 1.6337 1.4854 Frc consts -- 1.6421 1.1738 1.1913 IR Inten -- 13.0387 2.7788 8.2950 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.01 -0.02 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 0.00 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 3 6 -0.06 0.02 -0.06 0.01 -0.04 -0.06 0.00 0.00 0.00 4 6 0.01 0.03 -0.01 -0.04 -0.06 0.06 0.00 0.00 0.00 5 1 -0.09 -0.10 -0.02 0.19 0.32 -0.25 -0.02 -0.02 0.03 6 1 0.00 0.07 -0.02 0.03 -0.43 0.09 -0.01 0.05 0.00 7 6 -0.07 0.02 -0.01 0.02 0.11 0.00 0.00 0.00 0.00 8 1 -0.07 0.18 0.21 0.02 0.14 0.06 0.00 0.07 0.02 9 1 0.16 -0.18 -0.11 0.12 0.37 0.01 0.01 -0.01 -0.01 10 6 0.06 -0.02 0.03 -0.03 -0.07 0.09 0.00 0.00 0.00 11 1 -0.11 -0.12 -0.08 -0.12 -0.16 0.16 -0.01 -0.02 0.04 12 1 -0.02 0.19 0.09 -0.12 -0.12 0.29 0.01 0.01 -0.03 13 1 0.14 0.10 0.09 0.13 -0.15 -0.25 0.02 -0.02 -0.04 14 1 -0.05 0.02 0.04 0.09 -0.11 -0.26 0.03 -0.02 -0.03 15 6 0.06 -0.08 -0.10 -0.01 -0.01 0.00 0.01 -0.03 -0.01 16 1 0.57 -0.16 -0.01 0.07 -0.04 0.01 0.01 -0.08 -0.03 17 6 -0.11 0.08 0.14 -0.02 0.01 0.01 0.02 0.02 -0.01 18 1 -0.30 0.26 -0.17 0.04 0.05 -0.01 0.06 0.08 -0.06 19 6 -0.02 0.08 -0.01 -0.02 0.01 0.00 0.05 0.03 0.17 20 1 -0.05 -0.19 0.06 -0.03 0.00 0.02 0.45 -0.03 -0.49 21 1 0.03 -0.03 0.01 0.00 -0.01 0.01 -0.69 -0.01 0.07 22 8 0.10 -0.04 -0.07 0.02 0.00 -0.01 -0.02 0.01 -0.04 23 8 -0.05 -0.02 0.06 0.01 0.00 0.00 -0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1176.3589 1181.5206 1191.4456 Red. masses -- 1.0656 1.1728 2.0240 Frc consts -- 0.8688 0.9647 1.6928 IR Inten -- 13.6484 3.4606 235.0798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.03 0.02 -0.03 -0.01 0.01 0.00 2 6 0.00 0.00 0.01 -0.05 -0.01 0.05 0.02 -0.01 0.01 3 6 0.02 -0.02 -0.01 0.02 -0.05 -0.04 0.02 -0.02 -0.01 4 6 -0.01 0.03 0.00 -0.01 0.04 0.01 -0.01 0.01 0.01 5 1 -0.17 -0.20 0.23 0.24 0.27 -0.33 0.09 0.13 -0.15 6 1 -0.13 0.55 -0.04 -0.08 0.31 -0.02 0.02 -0.10 0.02 7 6 -0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.04 0.00 8 1 0.00 0.18 0.05 0.00 -0.17 -0.05 0.02 0.28 0.05 9 1 0.07 0.20 0.01 -0.09 -0.15 0.01 0.04 -0.40 -0.09 10 6 0.01 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.02 0.02 11 1 -0.13 -0.20 0.26 0.02 0.03 -0.08 0.01 0.01 0.05 12 1 0.00 0.03 0.01 -0.04 -0.08 0.12 0.07 0.08 -0.26 13 1 0.20 -0.25 -0.41 0.18 -0.21 -0.31 -0.02 0.00 0.02 14 1 0.11 -0.11 -0.20 -0.32 0.22 0.49 -0.09 0.04 0.06 15 6 0.01 0.00 0.00 0.00 0.01 0.00 0.06 -0.06 -0.04 16 1 -0.04 0.01 -0.01 0.00 0.00 0.00 0.20 -0.33 -0.13 17 6 0.02 0.00 -0.01 -0.01 0.00 0.01 0.08 0.03 -0.07 18 1 0.01 0.00 -0.03 -0.02 -0.02 0.03 0.39 0.29 -0.27 19 6 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.10 -0.03 -0.06 20 1 -0.03 0.03 0.04 0.01 -0.03 -0.01 0.03 0.12 0.04 21 1 0.06 -0.01 -0.01 -0.02 0.02 0.00 0.14 -0.05 -0.04 22 8 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.11 0.04 0.09 23 8 -0.01 0.00 0.01 0.01 0.00 0.00 -0.10 0.00 0.07 37 38 39 A A A Frequencies -- 1207.2754 1216.4737 1265.3884 Red. masses -- 1.0792 1.2193 1.4136 Frc consts -- 0.9267 1.0631 1.3336 IR Inten -- 3.7318 18.3834 2.5823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 0.02 -0.05 2 6 0.00 0.00 0.01 0.04 -0.01 0.02 -0.03 0.05 0.04 3 6 0.01 0.00 0.00 0.05 -0.01 0.01 0.00 0.01 0.07 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.05 -0.02 5 1 0.01 0.02 -0.02 0.05 0.08 -0.09 0.15 0.14 -0.19 6 1 0.00 0.00 0.00 0.01 -0.03 0.02 0.05 -0.18 -0.02 7 6 0.00 -0.01 0.00 -0.03 0.02 -0.01 -0.07 -0.09 -0.02 8 1 0.00 0.05 0.01 0.02 0.50 0.11 -0.08 -0.10 0.09 9 1 0.00 -0.04 -0.01 0.07 -0.45 -0.12 0.07 0.42 0.04 10 6 0.00 0.00 0.00 -0.06 -0.02 0.01 0.05 0.04 -0.04 11 1 0.00 0.00 0.01 -0.02 -0.05 0.20 -0.18 -0.30 0.47 12 1 0.01 0.00 -0.03 0.11 0.14 -0.40 0.15 0.32 -0.33 13 1 -0.01 -0.01 -0.01 -0.07 -0.05 -0.05 -0.03 -0.01 0.03 14 1 -0.02 0.01 0.01 -0.09 0.01 -0.04 -0.07 0.10 0.16 15 6 0.01 0.00 -0.02 -0.01 0.02 0.03 -0.01 0.00 0.00 16 1 -0.07 0.12 0.02 -0.24 0.21 0.06 0.08 -0.06 -0.01 17 6 -0.03 0.00 0.04 0.00 -0.02 0.02 -0.01 -0.01 0.00 18 1 -0.03 0.03 0.01 -0.23 -0.16 0.10 0.08 0.04 -0.02 19 6 -0.01 0.02 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 20 1 0.01 0.66 -0.07 -0.03 -0.09 0.02 0.00 -0.02 0.00 21 1 -0.01 -0.72 0.10 -0.02 0.12 0.00 -0.01 0.00 0.00 22 8 0.03 -0.01 0.02 0.03 -0.02 -0.03 0.00 0.01 0.00 23 8 -0.01 -0.01 -0.03 0.03 0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1300.7190 1341.8106 1363.0429 Red. masses -- 1.2579 1.4490 1.3370 Frc consts -- 1.2539 1.5371 1.4635 IR Inten -- 0.0428 6.3740 2.9965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 0.01 -0.04 0.01 0.01 -0.02 2 6 0.00 0.01 0.00 -0.01 0.03 0.05 0.03 -0.01 -0.04 3 6 0.00 0.01 0.00 -0.04 0.02 0.04 -0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.00 5 1 0.01 0.01 -0.01 0.01 -0.01 -0.03 -0.13 -0.15 0.19 6 1 -0.01 0.00 0.00 0.04 -0.11 0.00 0.06 -0.23 0.03 7 6 0.00 -0.02 0.00 0.02 -0.13 0.00 -0.01 -0.08 -0.02 8 1 0.01 0.05 0.00 0.11 0.73 0.02 0.02 0.19 0.03 9 1 -0.01 0.02 0.01 0.02 0.03 0.03 0.09 0.42 0.04 10 6 0.00 0.01 0.00 -0.02 0.05 -0.07 -0.03 -0.06 0.11 11 1 0.01 0.02 -0.03 0.04 0.09 -0.03 0.16 0.27 -0.43 12 1 -0.02 -0.04 0.05 -0.18 -0.35 0.42 0.12 0.19 -0.30 13 1 0.00 0.01 0.00 0.04 -0.03 -0.05 0.11 -0.12 -0.24 14 1 -0.01 0.01 0.01 -0.04 0.05 0.07 -0.17 0.14 0.23 15 6 0.05 -0.08 -0.03 -0.02 0.03 0.00 0.00 -0.01 0.00 16 1 -0.35 0.51 0.17 0.13 -0.09 -0.03 -0.02 0.01 0.01 17 6 -0.06 -0.04 0.06 -0.01 -0.02 -0.01 0.01 0.01 0.00 18 1 0.39 0.40 -0.30 0.06 0.00 -0.02 -0.03 -0.01 0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.36 0.06 0.01 0.06 -0.02 0.00 0.01 0.00 21 1 -0.01 -0.14 0.02 0.00 0.08 -0.01 0.00 0.02 0.00 22 8 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.03 0.03 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1401.4647 1444.6414 1459.7387 Red. masses -- 1.5579 2.2752 1.4336 Frc consts -- 1.8028 2.7976 1.7998 IR Inten -- 4.3767 57.3907 12.2468 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.04 0.04 0.03 -0.04 0.02 0.00 -0.02 2 6 0.03 -0.07 -0.05 -0.04 0.00 0.09 -0.02 0.00 0.04 3 6 -0.04 0.02 0.11 -0.01 0.08 0.04 -0.01 0.04 0.03 4 6 0.00 0.05 -0.03 0.03 -0.08 0.00 0.01 -0.02 -0.01 5 1 -0.24 -0.25 0.30 -0.01 -0.02 -0.01 0.01 0.00 -0.01 6 1 0.14 -0.45 0.02 -0.05 0.11 -0.04 0.00 0.00 -0.02 7 6 -0.01 0.08 0.05 0.02 0.04 -0.03 0.01 0.02 -0.01 8 1 -0.03 -0.16 -0.03 -0.01 -0.10 0.04 -0.01 -0.12 0.03 9 1 -0.07 -0.29 0.00 -0.04 -0.18 -0.06 -0.04 -0.08 -0.02 10 6 0.02 -0.01 -0.09 -0.03 -0.06 0.03 0.00 -0.02 0.01 11 1 -0.09 -0.19 0.19 0.11 0.12 -0.20 0.01 0.02 -0.10 12 1 -0.06 -0.06 0.10 0.05 0.13 -0.19 0.04 0.02 -0.09 13 1 0.17 -0.23 -0.33 0.00 -0.07 -0.23 0.03 -0.04 -0.12 14 1 -0.20 0.09 0.24 0.08 -0.15 -0.23 0.04 -0.07 -0.10 15 6 0.00 0.01 0.00 -0.06 0.19 -0.01 0.02 0.00 -0.03 16 1 0.01 -0.01 -0.01 0.39 -0.21 -0.14 0.00 0.10 0.01 17 6 -0.01 -0.01 0.00 -0.05 -0.16 0.02 -0.06 -0.06 0.05 18 1 0.04 0.01 0.00 0.27 0.05 -0.15 0.17 0.14 -0.10 19 6 0.00 0.01 0.00 -0.01 0.06 0.01 -0.01 -0.11 0.02 20 1 0.00 -0.04 0.00 0.00 -0.35 0.01 0.04 0.63 -0.09 21 1 0.00 -0.04 0.01 -0.02 -0.34 0.06 0.03 0.63 -0.08 22 8 0.00 0.00 0.00 0.00 0.02 0.00 0.05 0.01 -0.03 23 8 0.00 0.00 0.00 0.03 -0.04 -0.01 -0.03 0.02 0.02 46 47 48 A A A Frequencies -- 1478.3742 1515.7660 1529.3753 Red. masses -- 1.9499 1.1183 1.3102 Frc consts -- 2.5109 1.5138 1.8055 IR Inten -- 19.9790 1.4006 5.2058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.02 -0.02 -0.02 0.03 0.04 0.05 -0.05 2 6 0.09 -0.07 -0.09 0.00 0.01 -0.01 -0.02 -0.01 0.03 3 6 0.06 -0.05 -0.10 -0.02 0.01 0.02 -0.01 0.02 0.00 4 6 -0.03 -0.08 0.08 0.02 -0.01 -0.02 0.01 -0.06 0.02 5 1 -0.24 -0.12 0.28 0.05 0.06 -0.06 -0.05 -0.05 0.06 6 1 -0.15 0.30 0.05 0.01 0.02 -0.02 -0.02 0.04 0.01 7 6 -0.03 0.00 0.03 -0.03 0.00 0.03 0.04 0.01 -0.06 8 1 -0.02 0.07 0.00 0.02 0.00 -0.45 -0.02 -0.03 0.57 9 1 0.04 0.08 0.03 0.37 -0.01 -0.09 -0.48 -0.02 0.09 10 6 0.00 0.01 -0.01 -0.02 -0.06 -0.04 -0.01 -0.05 -0.03 11 1 0.05 -0.01 0.22 0.44 0.24 0.25 0.35 0.19 0.17 12 1 -0.06 0.10 0.10 -0.23 0.45 0.22 -0.17 0.35 0.16 13 1 -0.23 0.21 0.35 0.04 -0.03 -0.06 -0.02 0.01 -0.01 14 1 -0.32 0.21 0.35 0.02 0.00 -0.02 0.00 -0.03 -0.01 15 6 -0.01 0.08 -0.02 0.00 0.00 0.00 0.00 -0.06 0.01 16 1 0.11 -0.04 -0.06 -0.01 0.01 0.00 -0.05 0.03 0.05 17 6 -0.03 -0.09 0.03 0.00 0.00 0.00 0.01 0.06 -0.02 18 1 0.15 0.06 -0.10 0.00 0.01 0.00 -0.07 -0.03 0.06 19 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.02 0.09 -0.04 0.02 0.02 -0.02 -0.04 0.00 0.06 21 1 0.01 0.09 0.00 0.02 0.02 0.00 -0.06 -0.01 -0.01 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1553.9661 1577.3369 1598.7677 Red. masses -- 2.9381 1.1035 3.4797 Frc consts -- 4.1802 1.6176 5.2404 IR Inten -- 9.6945 6.4407 2.5318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.15 0.12 0.00 0.00 0.00 -0.17 -0.03 0.19 2 6 0.06 0.04 -0.07 0.00 0.00 -0.01 0.16 -0.02 -0.18 3 6 0.04 -0.12 -0.03 0.00 0.01 0.00 -0.10 0.15 0.11 4 6 -0.05 0.24 -0.03 0.01 -0.01 0.00 0.11 -0.17 -0.09 5 1 0.15 0.08 -0.14 0.00 0.01 0.00 0.15 0.36 -0.24 6 1 0.11 -0.29 0.03 -0.01 0.03 -0.01 -0.02 0.40 -0.15 7 6 0.01 -0.02 -0.03 0.00 0.00 0.01 -0.01 0.01 0.02 8 1 -0.02 0.04 0.46 0.00 0.00 -0.07 -0.02 0.08 0.30 9 1 -0.35 0.12 0.11 0.05 0.00 -0.01 -0.23 0.06 0.09 10 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.02 -0.02 -0.02 11 1 0.18 0.06 0.29 -0.02 -0.01 -0.02 -0.07 -0.05 -0.16 12 1 -0.12 0.20 0.16 0.01 -0.02 -0.01 0.03 -0.07 -0.03 13 1 0.03 -0.09 0.05 0.00 0.00 -0.01 0.11 -0.03 -0.26 14 1 0.07 0.05 -0.07 -0.01 0.01 0.01 -0.13 0.22 0.16 15 6 0.01 0.13 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 16 1 0.08 -0.06 -0.13 0.02 -0.01 0.00 0.02 0.00 0.00 17 6 -0.02 -0.14 0.04 -0.01 0.00 0.00 0.01 -0.01 0.00 18 1 0.14 0.05 -0.17 0.01 0.01 0.00 -0.02 -0.01 -0.02 19 6 0.00 -0.01 0.01 0.08 -0.01 -0.04 -0.01 0.00 0.00 20 1 -0.03 0.06 0.05 -0.32 0.10 0.59 0.03 -0.01 -0.06 21 1 -0.09 0.04 -0.01 -0.71 0.02 -0.14 0.06 -0.01 0.01 22 8 0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2975.2087 3015.6547 3049.4545 Red. masses -- 1.0657 1.0710 1.1035 Frc consts -- 5.5582 5.7387 6.0462 IR Inten -- 201.0224 42.9351 40.8402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 -0.03 0.02 -0.11 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.06 -0.03 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.15 0.16 0.04 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.85 0.16 0.42 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.07 0.00 -0.02 0.00 0.00 0.00 0.01 0.01 0.09 20 1 0.81 0.01 0.50 -0.01 0.00 -0.01 -0.23 0.00 -0.13 21 1 0.02 -0.04 -0.29 0.00 0.00 0.00 0.14 -0.14 -0.94 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3069.6913 3091.4908 3154.5950 Red. masses -- 1.0727 1.0925 1.0839 Frc consts -- 5.9554 6.1519 6.3552 IR Inten -- 40.4454 20.3189 2.8856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.04 5 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.23 0.47 0.23 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.24 0.03 -0.43 7 6 0.00 0.01 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.21 0.03 -0.03 0.08 -0.01 0.01 -0.02 0.00 0.00 9 1 0.25 -0.17 0.92 0.01 -0.01 0.04 0.00 0.00 0.01 10 6 -0.01 0.00 0.00 0.06 -0.06 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.60 0.73 0.23 0.03 -0.03 -0.01 12 1 0.10 0.02 0.05 -0.17 -0.05 -0.09 0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.07 0.03 -0.01 -0.43 0.24 14 1 0.02 0.05 -0.02 0.00 0.00 0.00 -0.11 -0.39 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3161.1907 3173.6481 3179.9098 Red. masses -- 1.0876 1.0925 1.0868 Frc consts -- 6.4036 6.4833 6.4750 IR Inten -- 8.4487 48.9503 16.7687 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 2 6 0.01 0.04 -0.01 -0.02 -0.05 0.02 0.00 0.00 0.00 3 6 0.00 -0.05 0.03 0.00 -0.03 0.02 0.00 0.00 0.00 4 6 0.01 0.00 -0.02 -0.02 0.00 0.03 0.00 0.00 0.01 5 1 -0.16 0.34 0.17 -0.18 0.36 0.18 0.02 -0.05 -0.02 6 1 -0.12 -0.02 0.21 0.23 0.02 -0.40 0.05 0.01 -0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.02 8 1 0.04 0.00 0.00 -0.02 0.00 0.00 0.96 -0.10 0.08 9 1 0.01 -0.01 0.04 -0.01 0.00 -0.04 0.03 -0.03 0.18 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 -0.03 0.04 0.01 -0.02 0.02 0.01 0.05 -0.06 -0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.02 13 1 0.02 0.59 -0.33 0.01 0.36 -0.20 0.00 0.01 -0.01 14 1 -0.14 -0.49 0.18 0.17 0.58 -0.21 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3186.5489 3280.2832 3308.0147 Red. masses -- 1.0972 1.0917 1.0999 Frc consts -- 6.5641 6.9209 7.0914 IR Inten -- 25.5239 0.9538 1.5693 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.22 0.45 0.22 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.33 -0.04 0.59 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.11 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.29 0.16 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.09 0.29 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.07 0.01 0.02 -0.03 16 1 0.00 0.00 0.00 -0.20 -0.42 0.82 -0.07 -0.15 0.28 17 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.02 -0.07 -0.05 18 1 0.00 0.00 0.00 0.10 -0.25 -0.19 -0.26 0.73 0.54 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 917.380551796.416331932.27058 X 0.99994 0.00115 -0.01073 Y -0.00064 0.99886 0.04765 Z 0.01077 -0.04764 0.99881 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09441 0.04821 0.04482 Rotational constants (GHZ): 1.96728 1.00463 0.93400 1 imaginary frequencies ignored. Zero-point vibrational energy 509684.9 (Joules/Mol) 121.81760 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.95 200.19 219.18 264.68 345.65 (Kelvin) 385.50 427.86 578.94 732.55 770.98 853.78 872.45 1015.02 1063.66 1106.45 1159.07 1182.83 1205.86 1236.39 1242.19 1327.81 1374.48 1378.54 1402.40 1437.29 1466.26 1485.96 1526.24 1538.93 1562.01 1588.81 1678.62 1692.52 1699.94 1714.22 1737.00 1750.23 1820.61 1871.44 1930.56 1961.11 2016.39 2078.51 2100.24 2127.05 2180.85 2200.43 2235.81 2269.43 2300.27 4280.66 4338.85 4387.48 4416.60 4447.96 4538.75 4548.24 4566.17 4575.18 4584.73 4719.59 4759.49 Zero-point correction= 0.194129 (Hartree/Particle) Thermal correction to Energy= 0.203262 Thermal correction to Enthalpy= 0.204207 Thermal correction to Gibbs Free Energy= 0.159968 Sum of electronic and zero-point Energies= -500.285990 Sum of electronic and thermal Energies= -500.276856 Sum of electronic and thermal Enthalpies= -500.275912 Sum of electronic and thermal Free Energies= -500.320150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.549 36.457 93.107 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.544 Vibrational 125.772 30.496 22.595 Vibration 1 0.601 1.960 3.794 Vibration 2 0.615 1.914 2.816 Vibration 3 0.619 1.900 2.643 Vibration 4 0.631 1.862 2.288 Vibration 5 0.657 1.779 1.801 Vibration 6 0.673 1.732 1.609 Vibration 7 0.691 1.679 1.432 Vibration 8 0.768 1.465 0.954 Vibration 9 0.864 1.230 0.636 Vibration 10 0.891 1.171 0.574 Vibration 11 0.951 1.046 0.461 Vibration 12 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.262925D-73 -73.580168 -169.424597 Total V=0 0.516000D+16 15.712649 36.179712 Vib (Bot) 0.558334D-87 -87.253106 -200.907701 Vib (Bot) 1 0.244830D+01 0.388865 0.895396 Vib (Bot) 2 0.146169D+01 0.164855 0.379593 Vib (Bot) 3 0.133012D+01 0.123892 0.285271 Vib (Bot) 4 0.109028D+01 0.037540 0.086438 Vib (Bot) 5 0.816102D+00 -0.088256 -0.203216 Vib (Bot) 6 0.722057D+00 -0.141429 -0.325651 Vib (Bot) 7 0.640458D+00 -0.193509 -0.445571 Vib (Bot) 8 0.442176D+00 -0.354405 -0.816047 Vib (Bot) 9 0.320167D+00 -0.494624 -1.138913 Vib (Bot) 10 0.296823D+00 -0.527503 -1.214621 Vib (Bot) 11 0.253334D+00 -0.596307 -1.373048 Vib (Bot) 12 0.244628D+00 -0.611493 -1.408015 Vib (V=0) 0.109575D+03 2.039711 4.696609 Vib (V=0) 1 0.299884D+01 0.476953 1.098225 Vib (V=0) 2 0.204484D+01 0.310660 0.715321 Vib (V=0) 3 0.192099D+01 0.283526 0.652843 Vib (V=0) 4 0.169947D+01 0.230313 0.530314 Vib (V=0) 5 0.145709D+01 0.163487 0.376442 Vib (V=0) 6 0.137827D+01 0.139336 0.320832 Vib (V=0) 7 0.131252D+01 0.118106 0.271948 Vib (V=0) 8 0.116747D+01 0.067247 0.154841 Vib (V=0) 9 0.109372D+01 0.038907 0.089587 Vib (V=0) 10 0.108147D+01 0.034013 0.078318 Vib (V=0) 11 0.106052D+01 0.025517 0.058755 Vib (V=0) 12 0.105664D+01 0.023925 0.055090 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.638791D+06 5.805359 13.367332 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002287 -0.000006390 -0.000007025 2 6 -0.003057186 0.001122426 0.001859527 3 6 -0.005433202 -0.001702791 0.002012844 4 6 0.000005074 -0.000002736 0.000002980 5 1 -0.000000108 -0.000001073 -0.000001177 6 1 0.000001013 -0.000000370 -0.000000870 7 6 -0.000158072 -0.007289630 -0.005984330 8 1 0.000255526 0.010826500 0.008913303 9 1 -0.000000888 -0.000000556 0.000000794 10 6 0.000008719 0.000010393 0.000005017 11 1 -0.000003840 -0.000000165 -0.000001977 12 1 -0.000003513 0.000004438 -0.000003443 13 1 0.000001648 0.000000524 -0.000000119 14 1 0.000001166 -0.000000309 -0.000000684 15 6 0.005443944 0.001713974 -0.002009563 16 1 -0.000000666 -0.000000778 0.000001204 17 6 0.003046557 -0.001142087 -0.001863224 18 1 0.000003856 -0.000000128 -0.000000666 19 6 -0.000005543 0.000008401 -0.000003471 20 1 -0.000001741 -0.000002643 -0.000000853 21 1 -0.000091013 -0.003545535 -0.002914550 22 8 0.000001281 0.000003267 0.000010193 23 8 -0.000015299 0.000005268 -0.000013909 ------------------------------------------------------------------- Cartesian Forces: Max 0.010826500 RMS 0.002431618 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005155036 RMS 0.000499620 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00130 0.00129 0.00378 0.00462 0.01265 Eigenvalues --- 0.01294 0.01357 0.01536 0.01585 0.01665 Eigenvalues --- 0.01854 0.02254 0.02337 0.02454 0.02895 Eigenvalues --- 0.03133 0.03314 0.03464 0.03673 0.04329 Eigenvalues --- 0.04386 0.04628 0.04995 0.05146 0.05304 Eigenvalues --- 0.05677 0.05966 0.06278 0.06844 0.07707 Eigenvalues --- 0.09002 0.09607 0.10701 0.11818 0.12204 Eigenvalues --- 0.12316 0.14917 0.17039 0.18361 0.19823 Eigenvalues --- 0.22980 0.24133 0.26339 0.27200 0.30018 Eigenvalues --- 0.30369 0.30911 0.31861 0.32743 0.33561 Eigenvalues --- 0.34195 0.35315 0.35403 0.35462 0.35548 Eigenvalues --- 0.36031 0.37878 0.38441 0.41099 0.41247 Eigenvalues --- 0.435831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D65 D54 D53 D55 D66 1 0.44621 -0.42627 -0.41654 -0.40376 0.37962 R18 A25 R15 D91 D89 1 0.22739 -0.14047 0.06851 0.06233 0.06180 Angle between quadratic step and forces= 70.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001374 RMS(Int)= 0.00012653 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012653 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62071 0.00023 0.00000 0.00001 0.00000 2.62072 R2 2.66456 0.00025 0.00000 -0.00001 0.00000 2.66455 R3 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R4 2.87067 0.00007 0.00000 0.00005 0.00000 2.87068 R5 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R6 4.37600 0.00369 0.00000 0.00000 0.00000 4.37600 R7 2.62006 0.00002 0.00000 -0.00002 0.00000 2.62005 R8 2.86807 0.00008 0.00000 0.00004 0.00000 2.86808 R9 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R10 4.37566 0.00516 0.00000 0.00000 0.00000 4.37566 R11 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 R12 2.05498 0.00035 0.00000 0.00002 0.00000 2.05498 R13 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R14 2.91420 0.00011 0.00000 -0.00005 0.00000 2.91419 R15 4.23456 0.00034 0.00000 -0.00061 -0.00006 4.23450 R16 2.06885 0.00010 0.00000 -0.00001 0.00000 2.06885 R17 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 R18 6.97128 0.00042 0.00000 -0.00042 -0.00004 6.97124 R19 2.03711 0.00000 0.00000 0.00000 0.00000 2.03711 R20 2.62175 -0.00044 0.00000 -0.00002 0.00000 2.62174 R21 2.66270 -0.00038 0.00000 -0.00011 -0.00001 2.66269 R22 2.03554 0.00000 0.00000 0.00000 0.00000 2.03554 R23 2.62187 -0.00013 0.00000 0.00002 0.00000 2.62187 R24 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 R25 2.07870 -0.00002 0.00000 -0.00002 0.00000 2.07870 R26 2.69596 -0.00001 0.00000 -0.00004 0.00000 2.69596 R27 2.68841 -0.00032 0.00000 0.00001 0.00000 2.68841 A1 2.06781 0.00018 0.00000 0.00001 0.00000 2.06782 A2 2.09047 -0.00010 0.00000 -0.00001 0.00000 2.09047 A3 2.09028 -0.00005 0.00000 0.00001 0.00000 2.09028 A4 2.12654 -0.00010 0.00000 0.00005 0.00000 2.12654 A5 2.08204 0.00004 0.00000 -0.00002 0.00000 2.08204 A6 1.67944 0.00036 0.00000 0.00000 0.00000 1.67944 A7 2.02465 0.00005 0.00000 -0.00001 0.00000 2.02465 A8 1.59141 -0.00014 0.00000 -0.00003 0.00000 1.59141 A9 1.73754 -0.00022 0.00000 -0.00002 0.00000 1.73754 A10 2.04296 -0.00003 0.00000 -0.00003 0.00000 2.04295 A11 2.08268 0.00006 0.00000 0.00003 0.00000 2.08268 A12 1.74002 0.00013 0.00000 -0.00008 -0.00001 1.74001 A13 2.04059 0.00005 0.00000 0.00000 0.00000 2.04059 A14 1.67803 -0.00032 0.00000 0.00013 0.00001 1.67805 A15 1.74721 0.00003 0.00000 -0.00005 0.00000 1.74721 A16 2.05600 -0.00006 0.00000 -0.00004 0.00000 2.05600 A17 2.09290 0.00003 0.00000 0.00001 0.00000 2.09290 A18 2.11393 0.00003 0.00000 0.00002 0.00000 2.11393 A19 1.89137 0.00002 0.00000 0.00010 0.00001 1.89138 A20 1.93487 0.00004 0.00000 0.00002 0.00000 1.93487 A21 1.95287 -0.00005 0.00000 -0.00010 -0.00001 1.95286 A22 1.89826 -0.00003 0.00000 0.00000 0.00000 1.89826 A23 1.83998 0.00013 0.00000 0.00000 0.00000 1.83998 A24 1.94263 -0.00010 0.00000 -0.00001 0.00000 1.94263 A25 3.14151 0.00014 0.00000 0.00009 0.00001 3.14152 A26 1.92917 0.00025 0.00000 0.00002 0.00000 1.92918 A27 1.93984 0.00009 0.00000 0.00000 0.00000 1.93984 A28 1.87618 -0.00018 0.00000 -0.00005 -0.00001 1.87617 A29 1.91775 -0.00022 0.00000 0.00006 0.00001 1.91775 A30 1.93309 -0.00006 0.00000 -0.00005 -0.00001 1.93309 A31 1.86660 0.00011 0.00000 0.00003 0.00000 1.86661 A32 1.74229 0.00023 0.00000 -0.00014 -0.00001 1.74227 A33 1.48519 0.00036 0.00000 0.00000 0.00000 1.48519 A34 1.87750 -0.00030 0.00000 0.00003 0.00000 1.87751 A35 1.94438 -0.00039 0.00000 -0.00013 -0.00001 1.94437 A36 2.21997 -0.00008 0.00000 -0.00001 0.00000 2.21997 A37 2.00303 -0.00004 0.00000 0.00002 0.00000 2.00303 A38 1.87884 0.00028 0.00000 0.00003 0.00000 1.87884 A39 1.81034 -0.00005 0.00000 0.00000 0.00000 1.81034 A40 1.59691 0.00011 0.00000 0.00004 0.00000 1.59692 A41 1.75718 -0.00019 0.00000 -0.00002 0.00000 1.75718 A42 2.23317 -0.00002 0.00000 0.00001 0.00000 2.23317 A43 1.91998 -0.00003 0.00000 -0.00001 0.00000 1.91998 A44 2.01705 0.00010 0.00000 -0.00002 0.00000 2.01705 A45 1.92798 0.00011 0.00000 0.00005 0.00000 1.92798 A46 1.91400 -0.00001 0.00000 0.00003 0.00000 1.91400 A47 1.92401 -0.00007 0.00000 -0.00003 0.00000 1.92401 A48 1.89477 -0.00007 0.00000 0.00000 0.00000 1.89477 A49 1.93285 -0.00015 0.00000 -0.00006 -0.00001 1.93284 A50 1.86903 0.00019 0.00000 0.00002 0.00000 1.86903 A51 0.62167 -0.00003 0.00000 0.00007 0.00001 0.62168 A52 1.45381 0.00056 0.00000 0.00013 0.00001 1.45382 A53 1.48604 0.00056 0.00000 0.00029 0.00003 1.48607 A54 1.85845 -0.00022 0.00000 -0.00002 0.00000 1.85845 A55 1.86111 -0.00022 0.00000 0.00001 0.00000 1.86111 D1 -0.54238 0.00012 0.00000 0.00004 0.00000 -0.54238 D2 2.94688 0.00015 0.00000 -0.00001 0.00000 2.94688 D3 1.12069 0.00018 0.00000 0.00002 0.00000 1.12069 D4 2.87937 0.00001 0.00000 0.00001 0.00000 2.87937 D5 0.08546 0.00004 0.00000 -0.00004 0.00000 0.08545 D6 -1.74074 0.00007 0.00000 -0.00001 0.00000 -1.74074 D7 0.11629 -0.00001 0.00000 0.00002 0.00000 0.11629 D8 -2.81237 -0.00005 0.00000 0.00003 0.00000 -2.81236 D9 2.97775 0.00009 0.00000 0.00005 0.00000 2.97775 D10 0.04910 0.00005 0.00000 0.00006 0.00001 0.04910 D11 2.22352 0.00008 0.00000 -0.00017 -0.00002 2.22350 D12 -1.97769 0.00007 0.00000 -0.00010 -0.00001 -1.97770 D13 0.20222 -0.00007 0.00000 -0.00017 -0.00002 0.20221 D14 -1.25503 0.00005 0.00000 -0.00012 -0.00001 -1.25505 D15 0.82694 0.00004 0.00000 -0.00005 -0.00001 0.82693 D16 3.00686 -0.00010 0.00000 -0.00013 -0.00001 3.00684 D17 0.51179 -0.00026 0.00000 -0.00016 -0.00002 0.51177 D18 2.59376 -0.00026 0.00000 -0.00009 -0.00001 2.59375 D19 -1.50951 -0.00041 0.00000 -0.00017 -0.00002 -1.50953 D20 -1.26699 0.00006 0.00000 0.00016 0.00002 -1.26697 D21 0.99787 0.00007 0.00000 0.00019 0.00002 0.99789 D22 3.02902 0.00017 0.00000 0.00018 0.00002 3.02904 D23 0.86602 -0.00002 0.00000 0.00021 0.00002 0.86605 D24 3.13088 -0.00002 0.00000 0.00024 0.00002 3.13090 D25 -1.12115 0.00009 0.00000 0.00023 0.00002 -1.12113 D26 2.90153 -0.00003 0.00000 0.00019 0.00002 2.90155 D27 -1.11680 -0.00002 0.00000 0.00021 0.00002 -1.11677 D28 0.91436 0.00008 0.00000 0.00020 0.00002 0.91438 D29 0.62105 -0.00020 0.00000 0.00001 0.00000 0.62105 D30 -2.73618 -0.00016 0.00000 0.00000 0.00000 -2.73618 D31 -3.03619 -0.00003 0.00000 0.00000 0.00000 -3.03619 D32 -0.11024 0.00001 0.00000 -0.00001 0.00000 -0.11024 D33 -1.16048 0.00011 0.00000 -0.00009 -0.00001 -1.16049 D34 1.76547 0.00015 0.00000 -0.00010 -0.00001 1.76546 D35 -0.90691 0.00016 0.00000 -0.00018 -0.00002 -0.90692 D36 -3.04124 0.00020 0.00000 -0.00027 -0.00003 -3.04126 D37 1.20479 0.00013 0.00000 -0.00026 -0.00003 1.20476 D38 2.73777 -0.00001 0.00000 -0.00018 -0.00002 2.73775 D39 0.60344 0.00003 0.00000 -0.00027 -0.00003 0.60341 D40 -1.43372 -0.00004 0.00000 -0.00027 -0.00003 -1.43375 D41 0.91159 0.00012 0.00000 -0.00020 -0.00002 0.91157 D42 -1.22274 0.00016 0.00000 -0.00029 -0.00003 -1.22277 D43 3.02328 0.00009 0.00000 -0.00029 -0.00003 3.02325 D44 -1.51332 -0.00008 0.00000 0.00025 0.00002 -1.51330 D45 0.71261 -0.00009 0.00000 0.00024 0.00002 0.71264 D46 2.76788 -0.00016 0.00000 0.00023 0.00002 2.76790 D47 2.69560 0.00000 0.00000 0.00026 0.00003 2.69563 D48 -1.36165 0.00000 0.00000 0.00026 0.00003 -1.36162 D49 0.69362 -0.00007 0.00000 0.00024 0.00002 0.69364 D50 0.62223 0.00002 0.00000 0.00023 0.00002 0.62225 D51 2.84816 0.00002 0.00000 0.00023 0.00002 2.84819 D52 -1.37976 -0.00005 0.00000 0.00022 0.00002 -1.37973 D53 0.18474 0.00001 0.00000 0.00001 0.00000 0.18474 D54 -1.92013 -0.00003 0.00000 -0.00007 -0.00001 -1.92013 D55 2.27814 0.00003 0.00000 -0.00005 -0.00001 2.27813 D56 0.46918 -0.00006 0.00000 0.00021 0.00002 0.46921 D57 2.61641 0.00007 0.00000 0.00026 0.00003 2.61644 D58 -1.60833 0.00003 0.00000 0.00030 0.00003 -1.60830 D59 -1.58315 -0.00014 0.00000 0.00014 0.00001 -1.58313 D60 0.56408 -0.00001 0.00000 0.00020 0.00002 0.56410 D61 2.62253 -0.00005 0.00000 0.00023 0.00002 2.62255 D62 2.64479 -0.00013 0.00000 0.00015 0.00002 2.64480 D63 -1.49117 0.00001 0.00000 0.00020 0.00002 -1.49115 D64 0.56728 -0.00003 0.00000 0.00024 0.00002 0.56730 D65 -2.53721 -0.00009 0.00000 -0.00003 0.00000 -2.53721 D66 -0.94873 0.00010 0.00000 0.00029 0.00003 -0.94870 D67 1.64945 0.00026 0.00000 -0.00004 0.00000 1.64945 D68 -0.49148 0.00003 0.00000 -0.00010 -0.00001 -0.49149 D69 -2.59072 0.00016 0.00000 -0.00009 -0.00001 -2.59073 D70 0.36088 -0.00003 0.00000 0.00004 0.00000 0.36089 D71 -1.12727 -0.00020 0.00000 0.00023 0.00002 -1.12725 D72 0.30474 -0.00016 0.00000 -0.00020 -0.00002 0.30472 D73 -1.49256 -0.00025 0.00000 -0.00026 -0.00003 -1.49258 D74 2.17179 -0.00040 0.00000 -0.00022 -0.00002 2.17176 D75 2.00364 0.00005 0.00000 -0.00017 -0.00002 2.00362 D76 0.20634 -0.00005 0.00000 -0.00023 -0.00002 0.20632 D77 -2.41250 -0.00020 0.00000 -0.00020 -0.00002 -2.41252 D78 -1.79253 0.00031 0.00000 -0.00008 -0.00001 -1.79254 D79 2.69335 0.00022 0.00000 -0.00014 -0.00001 2.69334 D80 0.07451 0.00007 0.00000 -0.00010 -0.00001 0.07450 D81 -2.26275 0.00039 0.00000 0.00014 0.00001 -2.26274 D82 2.36985 0.00016 0.00000 0.00019 0.00002 2.36987 D83 -0.20829 -0.00003 0.00000 0.00013 0.00001 -0.20828 D84 1.99186 -0.00023 0.00000 0.00003 0.00000 1.99187 D85 0.08941 -0.00008 0.00000 0.00004 0.00000 0.08941 D86 -2.60056 -0.00018 0.00000 0.00006 0.00001 -2.60055 D87 3.08101 0.00001 0.00000 -0.00009 -0.00001 3.08100 D88 -2.57803 -0.00006 0.00000 -0.00004 0.00000 -2.57803 D89 0.98176 0.00000 0.00000 -0.00015 -0.00002 0.98174 D90 1.60590 -0.00007 0.00000 -0.00010 -0.00001 1.60589 D91 -1.06549 -0.00010 0.00000 -0.00014 -0.00001 -1.06551 D92 -0.44135 -0.00017 0.00000 -0.00009 -0.00001 -0.44136 D93 1.87071 0.00007 0.00000 0.00003 0.00000 1.87071 D94 -2.30456 0.00015 0.00000 0.00011 0.00001 -2.30455 D95 -0.21695 0.00005 0.00000 0.00004 0.00000 -0.21695 D96 -1.81900 -0.00009 0.00000 -0.00013 -0.00001 -1.81901 D97 2.32520 -0.00008 0.00000 -0.00012 -0.00001 2.32518 D98 0.26221 -0.00002 0.00000 -0.00010 -0.00001 0.26220 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-2.512355D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3868 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0003 ! ! R3 R(1,5) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5191 -DE/DX = 0.0001 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.3157 -DE/DX = 0.0037 ! ! R7 R(3,4) 1.3865 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5177 -DE/DX = 0.0001 ! ! R9 R(3,13) 1.0888 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3155 -DE/DX = 0.0052 ! ! R11 R(4,6) 1.0881 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0874 -DE/DX = 0.0004 ! ! R13 R(7,9) 1.096 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5421 -DE/DX = 0.0001 ! ! R15 R(8,21) 2.2408 -DE/DX = 0.0003 ! ! R16 R(10,11) 1.0948 -DE/DX = 0.0001 ! ! R17 R(10,12) 1.1 -DE/DX = 0.0 ! ! R18 R(11,21) 3.689 -DE/DX = 0.0004 ! ! R19 R(15,16) 1.078 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3874 -DE/DX = -0.0004 ! ! R21 R(15,23) 1.409 -DE/DX = -0.0004 ! ! R22 R(17,18) 1.0772 -DE/DX = 0.0 ! ! R23 R(17,22) 1.3874 -DE/DX = -0.0001 ! ! R24 R(19,20) 1.1037 -DE/DX = 0.0 ! ! R25 R(19,21) 1.1 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4266 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4226 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 118.4771 -DE/DX = 0.0002 ! ! A2 A(2,1,5) 119.7752 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 119.7642 -DE/DX = -0.0001 ! ! A4 A(1,2,7) 121.8416 -DE/DX = -0.0001 ! ! A5 A(1,2,14) 119.2923 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.2247 -DE/DX = 0.0004 ! ! A7 A(7,2,14) 116.0041 -DE/DX = 0.0 ! ! A8 A(7,2,17) 91.1813 -DE/DX = -0.0001 ! ! A9 A(14,2,17) 99.554 -DE/DX = -0.0002 ! ! A10 A(4,3,10) 117.0528 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.3287 -DE/DX = 0.0001 ! ! A12 A(4,3,15) 99.6958 -DE/DX = 0.0001 ! ! A13 A(10,3,13) 116.9173 -DE/DX = 0.0001 ! ! A14 A(10,3,15) 96.1442 -DE/DX = -0.0003 ! ! A15 A(13,3,15) 100.1078 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.8004 -DE/DX = -0.0001 ! ! A17 A(1,4,6) 119.9143 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.1191 -DE/DX = 0.0 ! ! A19 A(2,7,8) 108.3675 -DE/DX = 0.0 ! ! A20 A(2,7,9) 110.8598 -DE/DX = 0.0 ! ! A21 A(2,7,10) 111.8913 -DE/DX = -0.0001 ! ! A22 A(8,7,9) 108.7624 -DE/DX = 0.0 ! ! A23 A(8,7,10) 105.4233 -DE/DX = 0.0001 ! ! A24 A(9,7,10) 111.3047 -DE/DX = -0.0001 ! ! A25 A(7,8,21) 179.9951 -DE/DX = 0.0001 ! ! A26 A(3,10,7) 110.5335 -DE/DX = 0.0003 ! ! A27 A(3,10,11) 111.1447 -DE/DX = 0.0001 ! ! A28 A(3,10,12) 107.497 -DE/DX = -0.0002 ! ! A29 A(7,10,11) 109.8789 -DE/DX = -0.0002 ! ! A30 A(7,10,12) 110.7582 -DE/DX = -0.0001 ! ! A31 A(11,10,12) 106.9486 -DE/DX = 0.0001 ! ! A32 A(10,11,21) 99.8256 -DE/DX = 0.0002 ! ! A33 A(3,15,16) 85.0951 -DE/DX = 0.0004 ! ! A34 A(3,15,17) 107.573 -DE/DX = -0.0003 ! ! A35 A(3,15,23) 111.4048 -DE/DX = -0.0004 ! ! A36 A(16,15,17) 127.1947 -DE/DX = -0.0001 ! ! A37 A(16,15,23) 114.7653 -DE/DX = 0.0 ! ! A38 A(17,15,23) 107.6494 -DE/DX = 0.0003 ! ! A39 A(2,17,15) 103.725 -DE/DX = -0.0001 ! ! A40 A(2,17,18) 91.4963 -DE/DX = 0.0001 ! ! A41 A(2,17,22) 100.6791 -DE/DX = -0.0002 ! ! A42 A(15,17,18) 127.9512 -DE/DX = 0.0 ! ! A43 A(15,17,22) 110.0068 -DE/DX = 0.0 ! ! A44 A(18,17,22) 115.5683 -DE/DX = 0.0001 ! ! A45 A(20,19,21) 110.4649 -DE/DX = 0.0001 ! ! A46 A(20,19,22) 109.6641 -DE/DX = 0.0 ! ! A47 A(20,19,23) 110.2379 -DE/DX = -0.0001 ! ! A48 A(21,19,22) 108.5624 -DE/DX = -0.0001 ! ! A49 A(21,19,23) 110.7442 -DE/DX = -0.0002 ! ! A50 A(22,19,23) 107.0876 -DE/DX = 0.0002 ! ! A51 A(8,21,11) 35.6193 -DE/DX = 0.0 ! ! A52 A(8,21,19) 83.2973 -DE/DX = 0.0006 ! ! A53 A(11,21,19) 85.1438 -DE/DX = 0.0006 ! ! A54 A(17,22,19) 106.4812 -DE/DX = -0.0002 ! ! A55 A(15,23,19) 106.6338 -DE/DX = -0.0002 ! ! D1 D(4,1,2,7) -31.0763 -DE/DX = 0.0001 ! ! D2 D(4,1,2,14) 168.8441 -DE/DX = 0.0002 ! ! D3 D(4,1,2,17) 64.211 -DE/DX = 0.0002 ! ! D4 D(5,1,2,7) 164.9758 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 4.8962 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.7369 -DE/DX = 0.0001 ! ! D7 D(2,1,4,3) 6.6627 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -161.1367 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.6123 -DE/DX = 0.0001 ! ! D10 D(5,1,4,6) 2.813 -DE/DX = 0.0001 ! ! D11 D(1,2,7,8) 127.3983 -DE/DX = 0.0001 ! ! D12 D(1,2,7,9) -113.3134 -DE/DX = 0.0001 ! ! D13 D(1,2,7,10) 11.5866 -DE/DX = -0.0001 ! ! D14 D(14,2,7,8) -71.9081 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 47.3802 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 172.2802 -DE/DX = -0.0001 ! ! D17 D(17,2,7,8) 29.3233 -DE/DX = -0.0003 ! ! D18 D(17,2,7,9) 148.6115 -DE/DX = -0.0003 ! ! D19 D(17,2,7,10) -86.4885 -DE/DX = -0.0004 ! ! D20 D(1,2,17,15) -72.5931 -DE/DX = 0.0001 ! ! D21 D(1,2,17,18) 57.1735 -DE/DX = 0.0001 ! ! D22 D(1,2,17,22) 173.5501 -DE/DX = 0.0002 ! ! D23 D(7,2,17,15) 49.6196 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) 179.3862 -DE/DX = 0.0 ! ! D25 D(7,2,17,22) -64.2372 -DE/DX = 0.0001 ! ! D26 D(14,2,17,15) 166.2457 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -63.9877 -DE/DX = 0.0 ! ! D28 D(14,2,17,22) 52.389 -DE/DX = 0.0001 ! ! D29 D(10,3,4,1) 35.5835 -DE/DX = -0.0002 ! ! D30 D(10,3,4,6) -156.7717 -DE/DX = -0.0002 ! ! D31 D(13,3,4,1) -173.961 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -6.3162 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.4906 -DE/DX = 0.0001 ! ! D34 D(15,3,4,6) 101.1542 -DE/DX = 0.0001 ! ! D35 D(4,3,10,7) -51.9619 -DE/DX = 0.0002 ! ! D36 D(4,3,10,11) -174.25 -DE/DX = 0.0002 ! ! D37 D(4,3,10,12) 69.0292 -DE/DX = 0.0001 ! ! D38 D(13,3,10,7) 156.8627 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 34.5746 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -82.1463 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 52.2303 -DE/DX = 0.0001 ! ! D42 D(15,3,10,11) -70.0578 -DE/DX = 0.0002 ! ! D43 D(15,3,10,12) 173.2213 -DE/DX = 0.0001 ! ! D44 D(4,3,15,16) -86.7071 -DE/DX = -0.0001 ! ! D45 D(4,3,15,17) 40.8297 -DE/DX = -0.0001 ! ! D46 D(4,3,15,23) 158.5877 -DE/DX = -0.0002 ! ! D47 D(10,3,15,16) 154.4467 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -78.0165 -DE/DX = 0.0 ! ! D49 D(10,3,15,23) 39.7415 -DE/DX = -0.0001 ! ! D50 D(13,3,15,16) 35.6511 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 163.1878 -DE/DX = 0.0 ! ! D52 D(13,3,15,23) -79.0542 -DE/DX = 0.0 ! ! D53 D(2,7,8,21) 10.585 -DE/DX = 0.0 ! ! D54 D(9,7,8,21) -110.0151 -DE/DX = 0.0 ! ! D55 D(10,7,8,21) 130.5279 -DE/DX = 0.0 ! ! D56 D(2,7,10,3) 26.8823 -DE/DX = -0.0001 ! ! D57 D(2,7,10,11) 149.9093 -DE/DX = 0.0001 ! ! D58 D(2,7,10,12) -92.1503 -DE/DX = 0.0 ! ! D59 D(8,7,10,3) -90.7077 -DE/DX = -0.0001 ! ! D60 D(8,7,10,11) 32.3193 -DE/DX = 0.0 ! ! D61 D(8,7,10,12) 150.2597 -DE/DX = 0.0 ! ! D62 D(9,7,10,3) 151.5353 -DE/DX = -0.0001 ! ! D63 D(9,7,10,11) -85.4377 -DE/DX = 0.0 ! ! D64 D(9,7,10,12) 32.5027 -DE/DX = 0.0 ! ! D65 D(7,8,21,11) -145.3712 -DE/DX = -0.0001 ! ! D66 D(7,8,21,19) -54.3582 -DE/DX = 0.0001 ! ! D67 D(3,10,11,21) 94.5067 -DE/DX = 0.0003 ! ! D68 D(7,10,11,21) -28.1599 -DE/DX = 0.0 ! ! D69 D(12,10,11,21) -148.4372 -DE/DX = 0.0002 ! ! D70 D(10,11,21,8) 20.677 -DE/DX = 0.0 ! ! D71 D(10,11,21,19) -64.5881 -DE/DX = -0.0002 ! ! D72 D(3,15,17,2) 17.4605 -DE/DX = -0.0002 ! ! D73 D(3,15,17,18) -85.5172 -DE/DX = -0.0003 ! ! D74 D(3,15,17,22) 124.4342 -DE/DX = -0.0004 ! ! D75 D(16,15,17,2) 114.8002 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 11.8225 -DE/DX = 0.0 ! ! D77 D(16,15,17,22) -138.2262 -DE/DX = -0.0002 ! ! D78 D(23,15,17,2) -102.7046 -DE/DX = 0.0003 ! ! D79 D(23,15,17,18) 154.3178 -DE/DX = 0.0002 ! ! D80 D(23,15,17,22) 4.2691 -DE/DX = 0.0001 ! ! D81 D(3,15,23,19) -129.6461 -DE/DX = 0.0004 ! ! D82 D(16,15,23,19) 135.7826 -DE/DX = 0.0002 ! ! D83 D(17,15,23,19) -11.9343 -DE/DX = 0.0 ! ! D84 D(2,17,22,19) 114.1254 -DE/DX = -0.0002 ! ! D85 D(15,17,22,19) 5.1229 -DE/DX = -0.0001 ! ! D86 D(18,17,22,19) -149.0011 -DE/DX = -0.0002 ! ! D87 D(20,19,21,8) 176.5289 -DE/DX = 0.0 ! ! D88 D(20,19,21,11) -147.7102 -DE/DX = -0.0001 ! ! D89 D(22,19,21,8) 56.2505 -DE/DX = 0.0 ! ! D90 D(22,19,21,11) 92.0114 -DE/DX = -0.0001 ! ! D91 D(23,19,21,8) -61.0484 -DE/DX = -0.0001 ! ! D92 D(23,19,21,11) -25.2874 -DE/DX = -0.0002 ! ! D93 D(20,19,22,17) 107.1838 -DE/DX = 0.0001 ! ! D94 D(21,19,22,17) -132.0417 -DE/DX = 0.0002 ! ! D95 D(23,19,22,17) -12.4303 -DE/DX = 0.0 ! ! D96 D(20,19,23,15) -104.2211 -DE/DX = -0.0001 ! ! D97 D(21,19,23,15) 133.224 -DE/DX = -0.0001 ! ! 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TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 1 hours 7 minutes 29.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 8 18:46:06 2018.