Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81507/Gau-4740.inp" -scrdir="/home/scan-user-1/run/81507/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4741. 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 28-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5505245.cx1b/rwf --------------------------------------------------------- # opt=(calcfc,qst3) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,27=203,38=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=1,25=1,30=1,71=2,74=-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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3,27=203/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.56053 -2.17893 -0.00009 C -2.7048 -1.48234 -0.00008 C -2.70478 -4.34273 0.00006 C -1.56052 -3.64612 0.0001 H -0.60317 -1.66294 -0.00022 H -2.68601 -0.39382 -0.00019 H -2.68597 -5.43124 0.00012 H -0.60315 -4.1621 0.00023 C -4.0687 -3.6926 -0.0002 H -4.6287 -4.06529 0.86938 H -4.62815 -4.06488 -0.87032 C -4.06871 -2.13248 0.00021 H -4.62813 -1.76023 0.87035 H -4.62875 -1.7598 -0.86935 O -1.7619 4.87498 0.16027 C -2.27069 2.6182 -0.10027 C -3.43451 3.27301 -0.07602 H -2.07328 1.55933 -0.20542 H -4.44494 2.8937 -0.156 C -1.1732 3.61661 0.04916 O 0.01287 3.45213 0.0781 C -3.14591 4.72652 0.09027 O -3.90064 5.654 0.15964 Add virtual bond connecting atoms H18 and H6 Dist= 3.89D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.91716 0.47337 0. C -1.0112 1.10095 -1.37364 C -1.0112 -1.49341 -1.37365 C -0.91716 -0.86583 0. H -0.85781 1.0823 0.89755 H -0.9854 2.19281 -1.33989 H -0.9854 -2.58527 -1.33989 H -0.85781 -1.47476 0.89755 C -2.31001 -0.97462 -2.0543 H -3.17693 -1.36407 -1.51199 H -2.36937 -1.36693 -3.07678 C -2.31002 0.58217 -2.05429 H -3.17693 0.97161 -1.51197 H -2.36938 0.97449 -3.07678 O 2.25653 -0.19623 -1.35922 C 0.17721 -0.96598 -2.23413 C 0.17721 0.57353 -2.23412 H 0.11269 -1.39292 -3.24142 H 0.11271 1.00047 -3.24141 C 1.53009 -1.34498 -1.65116 O 1.97378 -2.43716 -1.44033 C 1.53009 0.95251 -1.65114 O 1.97379 2.0447 -1.44034 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.31607 1.65183 -0.24826 C -1.00644 1.43838 -0.24826 C 0.85126 -0.73667 -0.24812 C 1.26895 0.53617 -0.24808 H 0.70895 2.66595 -0.24839 H -1.69908 2.27829 -0.24837 H 1.57249 -1.55217 -0.24806 H 2.33204 0.76558 -0.24795 C -0.6081 -1.12811 -0.24838 H -0.79188 -1.77519 0.62121 H -0.79173 -1.77452 -1.11849 C -1.62133 0.05821 -0.24797 H -2.28847 -0.02204 0.62217 H -2.28922 -0.02211 -1.11752 O 1.61631 1.92129 -2.60262 C 0.39647 0.03861 -1.98032 C -0.4577 1.06537 -1.98161 H 0.22588 -1.00454 -1.74797 H -1.51476 1.08781 -1.75061 C 1.73978 0.55188 -2.37489 O 2.77764 -0.03348 -2.49677 C 0.29195 2.29226 -2.37708 O -0.09462 3.41913 -2.50112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 1.3396 1.5131 calculate D2E/DX2 analyti! ! R2 R(1,4) 1.4672 1.4672 1.3392 calculate D2E/DX2 analyti! ! R3 R(1,5) 1.0876 1.0876 1.0862 calculate D2E/DX2 analyti! ! R4 R(2,6) 1.0887 1.0887 1.0927 calculate D2E/DX2 analyti! ! R5 R(2,12) 1.5109 1.5109 1.5554 calculate D2E/DX2 analyti! ! R6 R(2,17) 1.856 4.8116 1.5591 calculate D2E/DX2 analyti! ! R7 R(3,4) 1.3396 1.3396 1.5131 calculate D2E/DX2 analyti! ! R8 R(3,7) 1.0887 1.0887 1.0927 calculate D2E/DX2 analyti! ! R9 R(3,9) 1.5109 1.5109 1.5554 calculate D2E/DX2 analyti! ! R10 R(3,16) 1.9515 6.9752 1.5591 calculate D2E/DX2 analyti! ! R11 R(4,8) 1.0876 1.0876 1.0862 calculate D2E/DX2 analyti! ! R12 R(6,18) 4.0904 2.0573 4.2047 calculate D2E/DX2 analyti! ! R13 R(9,10) 1.0994 1.0994 1.0942 calculate D2E/DX2 analyti! ! R14 R(9,11) 1.0994 1.0994 1.0968 calculate D2E/DX2 analyti! ! R15 R(9,12) 1.5601 1.5601 1.5568 calculate D2E/DX2 analyti! ! R16 R(12,13) 1.0994 1.0994 1.0942 calculate D2E/DX2 analyti! ! R17 R(12,14) 1.0994 1.0994 1.0968 calculate D2E/DX2 analyti! ! R18 R(15,20) 1.3937 1.3937 1.3902 calculate D2E/DX2 analyti! ! R19 R(15,22) 1.3937 1.3937 1.3902 calculate D2E/DX2 analyti! ! R20 R(16,17) 1.3356 1.3356 1.5395 calculate D2E/DX2 analyti! ! R21 R(16,18) 1.0822 1.0822 1.0959 calculate D2E/DX2 analyti! ! R22 R(16,20) 1.4912 1.4912 1.5211 calculate D2E/DX2 analyti! ! R23 R(17,19) 1.0822 1.0822 1.0959 calculate D2E/DX2 analyti! ! R24 R(17,22) 1.4912 1.4912 1.5211 calculate D2E/DX2 analyti! ! R25 R(20,21) 1.1978 1.1978 1.1976 calculate D2E/DX2 analyti! ! R26 R(22,23) 1.1978 1.1978 1.1976 calculate D2E/DX2 analyti! ! A1 A(2,1,4) 121.3321 121.3321 114.5037 calculate D2E/DX2 analyti! ! A2 A(2,1,5) 120.345 120.345 121.4002 calculate D2E/DX2 analyti! ! A3 A(4,1,5) 118.3229 118.3229 124.096 calculate D2E/DX2 analyti! ! A4 A(1,2,6) 120.3428 120.3428 112.6391 calculate D2E/DX2 analyti! ! A5 A(1,2,12) 123.1822 123.1822 108.1087 calculate D2E/DX2 analyti! ! A6 A(1,2,17) 74.9385 130.0497 108.2605 calculate D2E/DX2 analyti! ! A7 A(6,2,12) 116.475 116.475 111.5011 calculate D2E/DX2 analyti! ! A8 A(6,2,17) 110.0635 9.754 109.6985 calculate D2E/DX2 analyti! ! A9 A(12,2,17) 86.3832 106.7601 106.388 calculate D2E/DX2 analyti! ! A10 A(4,3,7) 120.3429 120.3429 112.6392 calculate D2E/DX2 analyti! ! A11 A(4,3,9) 123.1821 123.1821 108.1089 calculate D2E/DX2 analyti! ! A12 A(4,3,16) 72.2554 55.1032 108.2606 calculate D2E/DX2 analyti! ! A13 A(7,3,9) 116.475 116.475 111.501 calculate D2E/DX2 analyti! ! A14 A(7,3,16) 116.8738 175.3688 109.6985 calculate D2E/DX2 analyti! ! A15 A(9,3,16) 82.9738 68.0853 106.3877 calculate D2E/DX2 analyti! ! A16 A(1,4,3) 121.3321 121.3321 114.5038 calculate D2E/DX2 analyti! ! A17 A(1,4,8) 118.3229 118.3229 124.096 calculate D2E/DX2 analyti! ! A18 A(3,4,8) 120.345 120.345 121.4001 calculate D2E/DX2 analyti! ! A19 A(2,6,18) 23.2833 162.6304 30.6879 calculate D2E/DX2 analyti! ! A20 A(3,9,10) 108.2888 108.2888 109.0245 calculate D2E/DX2 analyti! ! A21 A(3,9,11) 108.2875 108.2875 109.5025 calculate D2E/DX2 analyti! ! A22 A(3,9,12) 115.4857 115.4857 109.4833 calculate D2E/DX2 analyti! ! A23 A(10,9,11) 104.597 104.597 106.9694 calculate D2E/DX2 analyti! ! A24 A(10,9,12) 109.8028 109.8028 110.8494 calculate D2E/DX2 analyti! ! A25 A(11,9,12) 109.8051 109.8051 110.9589 calculate D2E/DX2 analyti! ! A26 A(2,12,9) 115.4857 115.4857 109.4833 calculate D2E/DX2 analyti! ! A27 A(2,12,13) 108.287 108.287 109.0243 calculate D2E/DX2 analyti! ! A28 A(2,12,14) 108.2894 108.2894 109.5028 calculate D2E/DX2 analyti! ! A29 A(9,12,13) 109.8044 109.8044 110.8492 calculate D2E/DX2 analyti! ! A30 A(9,12,14) 109.8035 109.8035 110.9589 calculate D2E/DX2 analyti! ! A31 A(13,12,14) 104.597 104.597 106.9695 calculate D2E/DX2 analyti! ! A32 A(20,15,22) 108.6192 108.6192 111.4486 calculate D2E/DX2 analyti! ! A33 A(3,16,17) 117.0846 115.771 109.772 calculate D2E/DX2 analyti! ! A34 A(3,16,18) 57.5371 15.4929 109.3053 calculate D2E/DX2 analyti! ! A35 A(3,16,20) 99.3037 135.4413 112.4653 calculate D2E/DX2 analyti! ! A36 A(17,16,18) 129.8211 129.8211 112.9277 calculate D2E/DX2 analyti! ! A37 A(17,16,20) 108.1349 108.1349 104.4274 calculate D2E/DX2 analyti! ! A38 A(18,16,20) 122.044 122.044 107.9115 calculate D2E/DX2 analyti! ! A39 A(2,17,16) 110.0402 51.9463 109.772 calculate D2E/DX2 analyti! ! A40 A(2,17,19) 60.5089 78.251 109.3054 calculate D2E/DX2 analyti! ! A41 A(2,17,22) 103.3535 158.7843 112.465 calculate D2E/DX2 analyti! ! A42 A(16,17,19) 129.8211 129.8211 112.9277 calculate D2E/DX2 analyti! ! A43 A(16,17,22) 108.1349 108.1349 104.4274 calculate D2E/DX2 analyti! ! A44 A(19,17,22) 122.044 122.044 107.9117 calculate D2E/DX2 analyti! ! A45 A(6,18,16) 51.6333 149.8684 42.9025 calculate D2E/DX2 analyti! ! A46 A(15,20,16) 107.5555 107.5555 109.8381 calculate D2E/DX2 analyti! ! A47 A(15,20,21) 122.7063 122.7063 121.5368 calculate D2E/DX2 analyti! ! A48 A(16,20,21) 129.7382 129.7382 128.6246 calculate D2E/DX2 analyti! ! A49 A(15,22,17) 107.5555 107.5555 109.8382 calculate D2E/DX2 analyti! ! A50 A(15,22,23) 122.7063 122.7063 121.5369 calculate D2E/DX2 analyti! ! A51 A(17,22,23) 129.7382 129.7382 128.6244 calculate D2E/DX2 analyti! ! D1 D(4,1,2,6) 179.9981 179.9981 -178.6682 calculate D2E/DX2 analyti! ! D2 D(4,1,2,12) 0.0043 0.0043 57.6762 calculate D2E/DX2 analyti! ! D3 D(4,1,2,17) -75.2795 -178.8272 -57.189 calculate D2E/DX2 analyti! ! D4 D(5,1,2,6) -0.0012 -0.0012 1.4613 calculate D2E/DX2 analyti! ! D5 D(5,1,2,12) -179.995 -179.995 -122.1943 calculate D2E/DX2 analyti! ! D6 D(5,1,2,17) 104.7212 1.1735 122.9404 calculate D2E/DX2 analyti! ! D7 D(2,1,4,3) 0.0111 0.0111 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,4,8) -179.9917 -179.9917 -179.8667 calculate D2E/DX2 analyti! ! D9 D(5,1,4,3) -179.9895 -179.9895 179.8665 calculate D2E/DX2 analyti! ! D10 D(5,1,4,8) 0.0076 0.0076 -0.0001 calculate D2E/DX2 analyti! ! D11 D(1,2,6,18) 111.914 19.4985 142.0903 calculate D2E/DX2 analyti! ! D12 D(12,2,6,18) -68.0919 -160.5074 -96.1571 calculate D2E/DX2 analyti! ! D13 D(1,2,12,9) -0.0286 -0.0286 -54.6504 calculate D2E/DX2 analyti! ! D14 D(1,2,12,13) 123.5321 123.5321 66.7709 calculate D2E/DX2 analyti! ! D15 D(1,2,12,14) -123.59 -123.59 -176.5088 calculate D2E/DX2 analyti! ! D16 D(6,2,12,9) 179.9774 179.9774 -178.9901 calculate D2E/DX2 analyti! ! D17 D(6,2,12,13) -56.4619 -56.4619 -57.5688 calculate D2E/DX2 analyti! ! D18 D(6,2,12,14) 56.416 56.416 59.1515 calculate D2E/DX2 analyti! ! D19 D(17,2,12,9) 69.3348 179.0373 61.4407 calculate D2E/DX2 analyti! ! D20 D(17,2,12,13) -167.1045 -57.402 -177.138 calculate D2E/DX2 analyti! ! D21 D(17,2,12,14) -54.2266 55.4759 -60.4177 calculate D2E/DX2 analyti! ! D22 D(1,2,17,16) 62.4331 1.2694 54.3585 calculate D2E/DX2 analyti! ! D23 D(1,2,17,19) -172.3386 174.7211 178.7304 calculate D2E/DX2 analyti! ! D24 D(1,2,17,22) -52.8511 -21.1767 -61.4359 calculate D2E/DX2 analyti! ! D25 D(6,2,17,16) 179.7338 7.2638 177.6338 calculate D2E/DX2 analyti! ! D26 D(6,2,17,19) -55.0379 -179.2846 -57.9943 calculate D2E/DX2 analyti! ! D27 D(6,2,17,22) 64.4497 -15.1824 61.8394 calculate D2E/DX2 analyti! ! D28 D(12,2,17,16) -63.3638 -177.7093 -61.6306 calculate D2E/DX2 analyti! ! D29 D(12,2,17,19) 61.8645 -4.2576 62.7413 calculate D2E/DX2 analyti! ! D30 D(12,2,17,22) -178.648 159.8446 -177.425 calculate D2E/DX2 analyti! ! D31 D(7,3,4,1) 179.9953 179.9953 178.6683 calculate D2E/DX2 analyti! ! D32 D(7,3,4,8) -0.0019 -0.0019 -1.4611 calculate D2E/DX2 analyti! ! D33 D(9,3,4,1) 0.0009 0.0009 -57.676 calculate D2E/DX2 analyti! ! D34 D(9,3,4,8) -179.9962 -179.9962 122.1946 calculate D2E/DX2 analyti! ! D35 D(16,3,4,1) 68.7338 0.9965 57.189 calculate D2E/DX2 analyti! ! D36 D(16,3,4,8) -111.2633 -179.0007 -122.9404 calculate D2E/DX2 analyti! ! D37 D(4,3,9,10) -123.5854 -123.5854 -66.7717 calculate D2E/DX2 analyti! ! D38 D(4,3,9,11) 123.5367 123.5367 176.5081 calculate D2E/DX2 analyti! ! D39 D(4,3,9,12) -0.0254 -0.0254 54.6499 calculate D2E/DX2 analyti! ! D40 D(7,3,9,10) 56.4201 56.4201 57.5682 calculate D2E/DX2 analyti! ! D41 D(7,3,9,11) -56.4579 -56.4579 -59.1519 calculate D2E/DX2 analyti! ! D42 D(7,3,9,12) 179.9801 179.9801 178.9899 calculate D2E/DX2 analyti! ! D43 D(16,3,9,10) 172.9986 -124.4655 177.1372 calculate D2E/DX2 analyti! ! D44 D(16,3,9,11) 60.1206 122.6566 60.417 calculate D2E/DX2 analyti! ! D45 D(16,3,9,12) -63.4414 -0.9055 -61.4412 calculate D2E/DX2 analyti! ! D46 D(4,3,16,17) -62.4456 -177.8693 -54.358 calculate D2E/DX2 analyti! ! D47 D(4,3,16,18) 175.7409 25.1388 -178.7299 calculate D2E/DX2 analyti! ! D48 D(4,3,16,20) 53.5327 -8.4816 61.4366 calculate D2E/DX2 analyti! ! D49 D(7,3,16,17) -178.0696 171.3665 -177.6336 calculate D2E/DX2 analyti! ! D50 D(7,3,16,18) 60.1168 14.3746 57.9946 calculate D2E/DX2 analyti! ! D51 D(7,3,16,20) -62.0913 -19.2458 -61.839 calculate D2E/DX2 analyti! ! D52 D(9,3,16,17) 65.7559 1.2326 61.6311 calculate D2E/DX2 analyti! ! D53 D(9,3,16,18) -56.0576 -155.7593 -62.7408 calculate D2E/DX2 analyti! ! D54 D(9,3,16,20) -178.2658 170.6202 177.4257 calculate D2E/DX2 analyti! ! D55 D(2,6,18,16) -103.6667 -177.1274 -52.6301 calculate D2E/DX2 analyti! ! D56 D(3,9,12,2) 0.0371 0.0371 0.0003 calculate D2E/DX2 analyti! ! D57 D(3,9,12,13) -122.7218 -122.7218 -120.3135 calculate D2E/DX2 analyti! ! D58 D(3,9,12,14) 122.7985 122.7985 120.9801 calculate D2E/DX2 analyti! ! D59 D(10,9,12,2) 122.7972 122.7972 120.3144 calculate D2E/DX2 analyti! ! D60 D(10,9,12,13) 0.0382 0.0382 0.0006 calculate D2E/DX2 analyti! ! D61 D(10,9,12,14) -114.4414 -114.4414 -118.7057 calculate D2E/DX2 analyti! ! D62 D(11,9,12,2) -122.7231 -122.7231 -120.9793 calculate D2E/DX2 analyti! ! D63 D(11,9,12,13) 114.518 114.518 118.7069 calculate D2E/DX2 analyti! ! D64 D(11,9,12,14) 0.0383 0.0383 0.0006 calculate D2E/DX2 analyti! ! D65 D(22,15,20,16) -0.001 0.0012 1.4608 calculate D2E/DX2 analyti! ! D66 D(22,15,20,21) 179.9977 -179.9977 -178.3048 calculate D2E/DX2 analyti! ! D67 D(20,15,22,17) 0.0012 -0.001 -1.4612 calculate D2E/DX2 analyti! ! D68 D(20,15,22,23) -179.9977 179.9977 178.3081 calculate D2E/DX2 analyti! ! D69 D(3,16,17,2) -1.2076 0.5456 -0.0003 calculate D2E/DX2 analyti! ! D70 D(3,16,17,19) -68.9896 -7.8132 -122.2426 calculate D2E/DX2 analyti! ! D71 D(3,16,17,22) 111.0123 172.1856 120.7808 calculate D2E/DX2 analyti! ! D72 D(18,16,17,2) 67.7816 8.3584 122.242 calculate D2E/DX2 analyti! ! D73 D(18,16,17,19) -0.0004 -0.0004 -0.0004 calculate D2E/DX2 analyti! ! D74 D(18,16,17,22) -179.9985 179.9984 -116.9769 calculate D2E/DX2 analyti! ! D75 D(20,16,17,2) -112.2196 -171.6397 -120.7817 calculate D2E/DX2 analyti! ! D76 D(20,16,17,19) 179.9984 -179.9985 116.9759 calculate D2E/DX2 analyti! ! D77 D(20,16,17,22) 0.0003 0.0003 -0.0006 calculate D2E/DX2 analyti! ! D78 D(17,16,18,6) -30.265 -24.8885 -25.1706 calculate D2E/DX2 analyti! ! D79 D(20,16,18,6) 149.7364 155.1094 -140.0695 calculate D2E/DX2 analyti! ! D80 D(3,16,20,15) -122.6252 -169.9505 -119.8194 calculate D2E/DX2 analyti! ! D81 D(3,16,20,21) 57.3763 10.0482 59.9249 calculate D2E/DX2 analyti! ! D82 D(17,16,20,15) 0.0004 -0.0009 -0.849 calculate D2E/DX2 analyti! ! D83 D(17,16,20,21) -179.9982 179.9978 178.8953 calculate D2E/DX2 analyti! ! D84 D(18,16,20,15) 179.9993 -179.9992 119.5418 calculate D2E/DX2 analyti! ! D85 D(18,16,20,21) 0.0007 -0.0005 -60.7139 calculate D2E/DX2 analyti! ! D86 D(2,17,22,15) 116.6374 18.4439 119.8204 calculate D2E/DX2 analyti! ! D87 D(2,17,22,23) -63.3639 -161.5547 -59.928 calculate D2E/DX2 analyti! ! D88 D(16,17,22,15) -0.0009 0.0004 0.8501 calculate D2E/DX2 analyti! ! D89 D(16,17,22,23) 179.9978 -179.9982 -178.8983 calculate D2E/DX2 analyti! ! D90 D(19,17,22,15) -179.9992 179.9993 -119.5408 calculate D2E/DX2 analyti! ! D91 D(19,17,22,23) -0.0005 0.0007 60.7108 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 0.316071 1.651826 -0.248263 2 6 0 -1.006436 1.438377 -0.248260 3 6 0 0.851261 -0.736672 -0.248118 4 6 0 1.268948 0.536168 -0.248076 5 1 0 0.708949 2.665949 -0.248394 6 1 0 -1.699082 2.278290 -0.248369 7 1 0 1.572491 -1.552170 -0.248055 8 1 0 2.332042 0.765581 -0.247948 9 6 0 -0.608101 -1.128109 -0.248376 10 1 0 -0.791884 -1.775187 0.621206 11 1 0 -0.791732 -1.774523 -1.118492 12 6 0 -1.621327 0.058208 -0.247972 13 1 0 -2.288473 -0.022037 0.622173 14 1 0 -2.289224 -0.022111 -1.117524 15 8 0 1.616308 1.921295 -2.602622 16 6 0 0.396466 0.038607 -1.980320 17 6 0 -0.457703 1.065367 -1.981611 18 1 0 0.225880 -1.004537 -1.747969 19 1 0 -1.514759 1.087810 -1.750605 20 6 0 1.739783 0.551876 -2.374888 21 8 0 2.777642 -0.033484 -2.496766 22 6 0 0.291945 2.292258 -2.377084 23 8 0 -0.094616 3.419128 -2.501122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339622 0.000000 3 C 2.447724 2.860398 0.000000 4 C 1.467197 2.447724 1.339621 0.000000 5 H 1.087566 2.109379 3.405596 2.202174 0.000000 6 H 2.110284 1.088674 3.948955 3.441539 2.439035 7 H 3.441538 3.948954 1.088673 2.110283 4.305605 8 H 2.202173 3.405597 2.109378 1.087566 2.499166 9 C 2.929527 2.597213 1.510946 2.508611 4.016154 10 H 3.705126 3.336015 2.129358 3.216371 4.767851 11 H 3.704645 3.335585 2.129345 3.216103 4.767275 12 C 2.508611 1.510945 2.597215 2.929528 3.497213 13 H 3.216073 2.129338 3.335572 3.704615 4.119186 14 H 3.216402 2.129363 3.336032 3.705159 4.119478 15 O 2.703005 3.557389 3.632324 2.753747 2.630628 16 C 2.368324 2.632018 1.951517 2.002364 3.162300 17 C 1.986745 1.856004 2.822363 2.503302 2.631916 18 H 3.051805 3.120185 1.646938 2.389862 3.994315 19 H 2.434561 1.624294 3.344287 3.211064 3.113204 20 C 2.785567 3.584711 2.640640 2.178363 3.170790 21 O 3.735688 4.641271 3.043326 2.767177 4.076961 22 C 2.223199 2.635678 3.744295 2.927638 2.201104 23 O 2.892645 3.135312 4.820932 3.904738 2.507544 6 7 8 9 10 6 H 0.000000 7 H 5.037421 0.000000 8 H 4.305606 2.439034 0.000000 9 C 3.576840 2.221443 3.497213 0.000000 10 H 4.243801 2.528956 4.119447 1.099391 0.000000 11 H 4.243311 2.529160 4.119216 1.099397 1.739698 12 C 2.221443 3.576841 4.016155 1.560120 2.191982 13 H 2.529175 4.243306 4.767243 2.192008 2.305063 14 H 2.528941 4.243807 4.767884 2.191991 2.887643 15 O 4.081882 4.196530 2.718904 4.448520 5.464105 16 C 3.522379 2.629515 2.697417 2.317328 3.386733 17 C 2.452821 3.738771 3.298202 2.799654 3.867181 18 H 4.090382 2.088781 3.133576 1.720341 2.691233 19 H 1.925599 4.331082 4.142426 2.826485 3.787452 20 C 4.396406 2.996400 2.218178 3.585661 4.560827 21 O 5.517304 2.969090 2.427807 4.209122 5.049435 22 C 2.914757 4.577356 3.320536 4.128000 5.168030 23 O 2.991776 5.706957 4.243438 5.100577 6.100494 11 12 13 14 15 11 H 0.000000 12 C 2.192017 0.000000 13 H 2.888141 1.099398 0.000000 14 H 2.305088 1.099390 1.739697 0.000000 15 O 4.654070 4.415625 5.424312 4.608201 0.000000 16 C 2.332810 2.659492 3.739725 2.821530 2.328044 17 C 2.986893 2.318166 3.363608 2.298635 2.328044 18 H 1.422904 2.606068 3.592332 2.772791 3.350255 19 H 3.019154 1.824649 2.731386 1.494159 3.350255 20 C 3.660496 4.008060 5.053573 4.259498 1.393706 21 O 4.203722 4.941296 5.949238 5.251244 2.276195 22 C 4.392849 3.631075 4.583673 3.688526 1.393706 23 O 5.419562 4.324733 5.139027 4.309614 2.276195 16 17 18 19 20 16 C 0.000000 17 C 1.335606 0.000000 18 H 1.082236 2.192345 0.000000 19 H 2.192345 1.082236 2.721718 0.000000 20 C 1.491185 2.290696 2.259945 3.356934 0.000000 21 O 2.437604 3.455476 2.831100 4.498751 1.197769 22 C 2.290696 1.491185 3.356934 2.259945 2.263884 23 O 3.455476 2.437604 4.498751 2.831100 3.406184 21 22 23 21 O 0.000000 22 C 3.406184 0.000000 23 O 4.491148 1.197769 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212005 -0.696949 1.176451 2 6 0 1.023518 -1.508514 0.485512 3 6 0 1.381269 1.329273 0.456315 4 6 0 0.395578 0.758642 1.161565 5 1 0 -0.604438 -1.108056 1.765698 6 1 0 0.872583 -2.586439 0.508046 7 1 0 1.502654 2.411158 0.456678 8 1 0 -0.291670 1.371333 1.740442 9 6 0 2.370935 0.540695 -0.369314 10 1 0 3.384565 0.792137 -0.025817 11 1 0 2.329257 0.910502 -1.403809 12 6 0 2.176102 -1.007126 -0.353008 13 1 0 3.096468 -1.494718 -0.001075 14 1 0 2.042073 -1.376500 -1.379778 15 8 0 -2.049427 0.220705 0.014526 16 6 0 0.096508 0.586174 -0.810812 17 6 0 -0.084870 -0.736856 -0.787583 18 1 0 0.956621 1.162366 -1.126158 19 1 0 0.587005 -1.533722 -1.078826 20 6 0 -1.146402 1.234055 -0.301837 21 8 0 -1.401576 2.395740 -0.160332 22 6 0 -1.453844 -1.008511 -0.262469 23 8 0 -2.011487 -2.053116 -0.082234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3477798 1.0674253 0.7171032 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 866.7078661913 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= 215 RedAO= T EigKep= 5.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.386553789 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.10198804D+02 **** Warning!!: The smallest alpha delta epsilon is 0.97101228D-01 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=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 2.87D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.42D-02 3.59D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.10D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 7.35D-07 9.52D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-09 4.26D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.65D-12 1.29D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.08D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 403 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) (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) (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 -- -19.20279 -19.14262 -19.13578 -10.32325 -10.31754 Alpha occ. eigenvalues -- -10.25217 -10.25150 -10.23609 -10.23571 -10.20007 Alpha occ. eigenvalues -- -10.19970 -10.19692 -10.18501 -1.12743 -1.05772 Alpha occ. eigenvalues -- -1.02047 -0.94679 -0.84657 -0.81270 -0.77771 Alpha occ. eigenvalues -- -0.69358 -0.66637 -0.65498 -0.61890 -0.59992 Alpha occ. eigenvalues -- -0.56554 -0.52627 -0.50807 -0.49531 -0.48671 Alpha occ. eigenvalues -- -0.47839 -0.46877 -0.46144 -0.43585 -0.43305 Alpha occ. eigenvalues -- -0.42857 -0.40211 -0.38692 -0.37565 -0.37334 Alpha occ. eigenvalues -- -0.36256 -0.35005 -0.31411 -0.29338 -0.27081 Alpha occ. eigenvalues -- -0.26041 -0.16519 Alpha virt. eigenvalues -- -0.06809 -0.03679 0.04628 0.05727 0.06475 Alpha virt. eigenvalues -- 0.08293 0.10045 0.10235 0.10838 0.12460 Alpha virt. eigenvalues -- 0.13018 0.16648 0.16937 0.17844 0.18842 Alpha virt. eigenvalues -- 0.18993 0.20930 0.21839 0.22788 0.26556 Alpha virt. eigenvalues -- 0.28322 0.30926 0.33084 0.34117 0.39240 Alpha virt. eigenvalues -- 0.43074 0.44465 0.45067 0.46932 0.48172 Alpha virt. eigenvalues -- 0.49617 0.51179 0.51275 0.54007 0.55504 Alpha virt. eigenvalues -- 0.55895 0.58757 0.59003 0.62152 0.62551 Alpha virt. eigenvalues -- 0.62957 0.66258 0.67273 0.68146 0.69578 Alpha virt. eigenvalues -- 0.71820 0.73183 0.73668 0.77524 0.78126 Alpha virt. eigenvalues -- 0.78945 0.80193 0.80869 0.81917 0.83544 Alpha virt. eigenvalues -- 0.85573 0.86425 0.87462 0.88632 0.89414 Alpha virt. eigenvalues -- 0.90757 0.91322 0.91936 0.94588 0.95268 Alpha virt. eigenvalues -- 0.98421 1.00075 1.01129 1.02770 1.07125 Alpha virt. eigenvalues -- 1.08052 1.10639 1.11123 1.11430 1.12936 Alpha virt. eigenvalues -- 1.15154 1.20172 1.21739 1.26026 1.27159 Alpha virt. eigenvalues -- 1.29720 1.30800 1.33751 1.39970 1.42503 Alpha virt. eigenvalues -- 1.45010 1.46091 1.49936 1.51124 1.51552 Alpha virt. eigenvalues -- 1.55866 1.61507 1.62871 1.66010 1.70626 Alpha virt. eigenvalues -- 1.74409 1.75213 1.78842 1.79206 1.80158 Alpha virt. eigenvalues -- 1.81532 1.81693 1.82677 1.84451 1.87317 Alpha virt. eigenvalues -- 1.88238 1.90001 1.91477 1.91806 1.95738 Alpha virt. eigenvalues -- 1.97788 1.98530 2.02554 2.04637 2.05688 Alpha virt. eigenvalues -- 2.08558 2.11227 2.12276 2.14402 2.17039 Alpha virt. eigenvalues -- 2.19047 2.22371 2.27152 2.28727 2.29229 Alpha virt. eigenvalues -- 2.30517 2.33163 2.37286 2.41647 2.43375 Alpha virt. eigenvalues -- 2.46966 2.48307 2.49456 2.51522 2.52871 Alpha virt. eigenvalues -- 2.56759 2.58814 2.60402 2.62209 2.67335 Alpha virt. eigenvalues -- 2.68118 2.70928 2.71744 2.77383 2.79920 Alpha virt. eigenvalues -- 2.82349 2.84524 2.88022 2.94752 3.00629 Alpha virt. eigenvalues -- 3.02028 3.10094 3.18458 3.19100 3.25379 Alpha virt. eigenvalues -- 4.13431 4.18119 4.26291 4.32476 4.39073 Alpha virt. eigenvalues -- 4.45721 4.48134 4.55086 4.58752 4.64313 Alpha virt. eigenvalues -- 4.73709 4.88006 5.01670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311239 0.582307 -0.011615 0.602328 0.368978 -0.027472 2 C 0.582307 5.214252 -0.024504 -0.008389 -0.050264 0.371113 3 C -0.011615 -0.024504 5.158385 0.573702 0.005258 -0.000315 4 C 0.602328 -0.008389 0.573702 5.226522 -0.038612 0.004784 5 H 0.368978 -0.050264 0.005258 -0.038612 0.514742 -0.006340 6 H -0.027472 0.371113 -0.000315 0.004784 -0.006340 0.515718 7 H 0.004936 -0.000348 0.368452 -0.031670 -0.000091 0.000011 8 H -0.040542 0.005462 -0.048867 0.373690 -0.004732 -0.000092 9 C -0.023446 -0.022107 0.364171 -0.030173 -0.000205 0.003674 10 H 0.000909 0.000893 -0.030788 -0.001046 0.000009 -0.000084 11 H 0.001159 0.003184 -0.053579 0.004509 0.000008 -0.000100 12 C -0.026023 0.358111 -0.024772 -0.020492 0.005294 -0.047544 13 H -0.000517 -0.030843 0.001061 0.000760 -0.000084 -0.001535 14 H 0.003664 -0.053446 0.002820 0.001329 -0.000177 -0.000190 15 O -0.000362 0.001362 0.002167 -0.007760 -0.004777 0.000107 16 C -0.215236 -0.084164 -0.051478 -0.226823 0.004927 0.003656 17 C -0.264472 -0.071358 -0.052361 -0.166692 -0.006143 -0.015345 18 H 0.009978 0.006999 -0.038881 -0.039020 -0.000297 -0.000091 19 H -0.041351 -0.036667 0.003868 0.005662 0.000747 -0.004862 20 C -0.026282 0.004293 -0.037721 -0.030132 -0.000133 -0.000051 21 O 0.000408 -0.000046 -0.001852 -0.023097 0.000004 0.000001 22 C -0.011102 -0.033794 0.004162 -0.013219 0.014436 -0.001205 23 O -0.018904 -0.002633 -0.000029 0.000757 0.001768 0.004282 7 8 9 10 11 12 1 C 0.004936 -0.040542 -0.023446 0.000909 0.001159 -0.026023 2 C -0.000348 0.005462 -0.022107 0.000893 0.003184 0.358111 3 C 0.368452 -0.048867 0.364171 -0.030788 -0.053579 -0.024772 4 C -0.031670 0.373690 -0.030173 -0.001046 0.004509 -0.020492 5 H -0.000091 -0.004732 -0.000205 0.000009 0.000008 0.005294 6 H 0.000011 -0.000092 0.003674 -0.000084 -0.000100 -0.047544 7 H 0.514074 -0.006544 -0.049711 -0.000938 -0.001022 0.003846 8 H -0.006544 0.512627 0.005420 -0.000090 -0.000169 -0.000224 9 C -0.049711 0.005420 5.233944 0.348910 0.392602 0.322003 10 H -0.000938 -0.000090 0.348910 0.571701 -0.033493 -0.026612 11 H -0.001022 -0.000169 0.392602 -0.033493 0.548955 -0.034129 12 C 0.003846 -0.000224 0.322003 -0.026612 -0.034129 5.209658 13 H -0.000079 0.000008 -0.024683 -0.008840 0.002739 0.355039 14 H -0.000102 0.000008 -0.031840 0.003032 -0.007539 0.389679 15 O 0.000089 -0.003886 -0.000089 0.000002 -0.000026 -0.000080 16 C -0.003751 -0.006664 -0.100471 0.010011 -0.042647 -0.020546 17 C 0.001595 0.003988 -0.016137 0.000986 -0.001125 -0.088128 18 H 0.001164 0.000662 -0.019303 0.003565 0.010451 -0.014863 19 H -0.000027 -0.000144 -0.008492 -0.000048 -0.000847 -0.020699 20 C -0.000343 0.011483 0.004403 -0.000269 0.001791 0.000234 21 O 0.003504 0.001794 0.000180 0.000001 -0.000041 -0.000004 22 C -0.000042 -0.000363 0.000090 0.000026 -0.000161 0.005685 23 O 0.000000 -0.000002 -0.000003 0.000000 0.000000 0.000129 13 14 15 16 17 18 1 C -0.000517 0.003664 -0.000362 -0.215236 -0.264472 0.009978 2 C -0.030843 -0.053446 0.001362 -0.084164 -0.071358 0.006999 3 C 0.001061 0.002820 0.002167 -0.051478 -0.052361 -0.038881 4 C 0.000760 0.001329 -0.007760 -0.226823 -0.166692 -0.039020 5 H -0.000084 -0.000177 -0.004777 0.004927 -0.006143 -0.000297 6 H -0.001535 -0.000190 0.000107 0.003656 -0.015345 -0.000091 7 H -0.000079 -0.000102 0.000089 -0.003751 0.001595 0.001164 8 H 0.000008 0.000008 -0.003886 -0.006664 0.003988 0.000662 9 C -0.024683 -0.031840 -0.000089 -0.100471 -0.016137 -0.019303 10 H -0.008840 0.003032 0.000002 0.010011 0.000986 0.003565 11 H 0.002739 -0.007539 -0.000026 -0.042647 -0.001125 0.010451 12 C 0.355039 0.389679 -0.000080 -0.020546 -0.088128 -0.014863 13 H 0.559004 -0.032853 0.000002 0.001185 0.008554 0.000056 14 H -0.032853 0.552647 -0.000026 -0.004332 -0.030632 -0.001425 15 O 0.000002 -0.000026 8.417140 -0.089775 -0.096706 0.002586 16 C 0.001185 -0.004332 -0.089775 5.951449 0.568953 0.345082 17 C 0.008554 -0.030632 -0.096706 0.568953 5.901739 -0.040044 18 H 0.000056 -0.001425 0.002586 0.345082 -0.040044 0.622159 19 H 0.002888 0.008990 0.002335 -0.035214 0.362315 -0.002951 20 C 0.000021 -0.000193 0.180897 0.304127 -0.014053 -0.014226 21 O 0.000000 0.000000 -0.064792 -0.072840 0.005211 -0.000201 22 C -0.000252 0.001711 0.187663 -0.030747 0.283425 0.003889 23 O 0.000002 -0.000039 -0.064290 0.005495 -0.069165 -0.000048 19 20 21 22 23 1 C -0.041351 -0.026282 0.000408 -0.011102 -0.018904 2 C -0.036667 0.004293 -0.000046 -0.033794 -0.002633 3 C 0.003868 -0.037721 -0.001852 0.004162 -0.000029 4 C 0.005662 -0.030132 -0.023097 -0.013219 0.000757 5 H 0.000747 -0.000133 0.000004 0.014436 0.001768 6 H -0.004862 -0.000051 0.000001 -0.001205 0.004282 7 H -0.000027 -0.000343 0.003504 -0.000042 0.000000 8 H -0.000144 0.011483 0.001794 -0.000363 -0.000002 9 C -0.008492 0.004403 0.000180 0.000090 -0.000003 10 H -0.000048 -0.000269 0.000001 0.000026 0.000000 11 H -0.000847 0.001791 -0.000041 -0.000161 0.000000 12 C -0.020699 0.000234 -0.000004 0.005685 0.000129 13 H 0.002888 0.000021 0.000000 -0.000252 0.000002 14 H 0.008990 -0.000193 0.000000 0.001711 -0.000039 15 O 0.002335 0.180897 -0.064792 0.187663 -0.064290 16 C -0.035214 0.304127 -0.072840 -0.030747 0.005495 17 C 0.362315 -0.014053 0.005211 0.283425 -0.069165 18 H -0.002951 -0.014226 -0.000201 0.003889 -0.000048 19 H 0.597103 0.003851 -0.000041 -0.018556 0.000071 20 C 0.003851 4.445400 0.596849 -0.024869 -0.000288 21 O -0.000041 0.596849 8.032691 -0.000075 -0.000027 22 C -0.018556 -0.024869 -0.000075 4.438460 0.597230 23 O 0.000071 -0.000288 -0.000027 0.597230 8.015512 Mulliken charges: 1 1 C -0.178582 2 C -0.129412 3 C -0.107284 4 C -0.156917 5 H 0.195684 6 H 0.201881 7 H 0.196998 8 H 0.197177 9 C -0.348737 10 H 0.162166 11 H 0.209481 12 C -0.325561 13 H 0.168366 14 H 0.198916 15 O -0.461779 16 C -0.210195 17 C -0.204404 18 H 0.164761 19 H 0.182068 20 C 0.595212 21 O -0.477628 22 C 0.597609 23 O -0.469818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017102 2 C 0.072469 3 C 0.089714 4 C 0.040260 9 C 0.022910 12 C 0.041720 15 O -0.461779 16 C -0.045434 17 C -0.022336 20 C 0.595212 21 O -0.477628 22 C 0.597609 23 O -0.469818 APT charges: 1 1 C -0.679177 2 C -0.324478 3 C -0.310261 4 C -0.671118 5 H 0.462161 6 H 0.585279 7 H 0.615421 8 H 0.478885 9 C -1.149176 10 H 0.629505 11 H 0.391887 12 C -1.103484 13 H 0.637533 14 H 0.391419 15 O -0.153027 16 C -0.254911 17 C -0.276421 18 H 0.398332 19 H 0.440159 20 C -0.371480 21 O 0.310796 22 C -0.416111 23 O 0.368264 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.217016 2 C 0.260801 3 C 0.305160 4 C -0.192233 9 C -0.127783 12 C -0.074532 15 O -0.153027 16 C 0.143421 17 C 0.163737 20 C -0.371480 21 O 0.310796 22 C -0.416111 23 O 0.368264 Electronic spatial extent (au): = 1691.6563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8115 Y= -0.8847 Z= -0.2185 Tot= 6.8721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.0183 YY= -79.5073 ZZ= -75.5299 XY= -0.2600 XZ= -3.2202 YZ= 0.9518 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3332 YY= -1.8221 ZZ= 2.1553 XY= -0.2600 XZ= -3.2202 YZ= 0.9518 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7970 YYY= -9.5620 ZZZ= -1.3581 XYY= 30.4062 XXY= 6.2857 XXZ= -5.5229 XZZ= -10.2060 YZZ= 1.1450 YYZ= 3.7158 XYZ= 0.4001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.9948 YYYY= -839.6295 ZZZZ= -295.7000 XXXY= -10.7687 XXXZ= 0.6703 YYYX= 5.4023 YYYZ= 4.4961 ZZZX= -17.1684 ZZZY= 1.7852 XXYY= -340.1798 XXZZ= -219.5593 YYZZ= -172.5913 XXYZ= -0.6466 YYXZ= -4.9000 ZZXY= 0.7584 N-N= 8.667078661913D+02 E-N=-3.161019634976D+03 KE= 6.087603561449D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 176.409 8.672 221.771 -4.089 -0.206 139.497 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 0.085496710 0.010345931 0.127371928 2 6 -0.016218870 -0.006239381 0.026498153 3 6 -0.011886229 -0.011610242 0.028733133 4 6 0.012532871 0.080272466 0.110838914 5 1 -0.001509809 -0.004690050 0.009368725 6 1 0.000558663 0.000246143 0.000351932 7 1 -0.000139556 0.000220659 -0.005604508 8 1 -0.005414933 -0.000667406 0.007345953 9 6 -0.023591496 -0.022741627 0.051533015 10 1 -0.002897744 0.002558331 0.003421253 11 1 -0.009642434 -0.006073128 0.013190345 12 6 -0.022594578 -0.021680325 0.045289454 13 1 0.003181807 -0.003565811 0.002567035 14 1 -0.004213520 -0.008909549 0.011584383 15 8 0.000364747 0.003392988 -0.000958959 16 6 0.024387608 -0.051016773 -0.132062596 17 6 -0.034658227 0.027629473 -0.101385355 18 1 0.014783965 0.017269137 -0.067382565 19 1 0.011515743 0.013040233 -0.060960479 20 6 -0.021648293 -0.013971992 -0.034007913 21 8 0.011955436 -0.002248702 -0.005122115 22 6 -0.009185158 -0.010038357 -0.027901117 23 8 -0.001176704 0.008477982 -0.002708614 ------------------------------------------------------------------- Cartesian Forces: Max 0.132062596 RMS 0.037536694 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.190548964 RMS 0.029590740 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.03611 -0.02723 -0.01622 -0.00124 0.00429 Eigenvalues --- 0.00802 0.00854 0.01074 0.01310 0.01715 Eigenvalues --- 0.01801 0.01912 0.02471 0.02709 0.03147 Eigenvalues --- 0.03423 0.03580 0.03715 0.03921 0.04431 Eigenvalues --- 0.04748 0.04916 0.05296 0.06516 0.08157 Eigenvalues --- 0.08394 0.08680 0.09309 0.09692 0.11321 Eigenvalues --- 0.11835 0.12016 0.12274 0.14580 0.15086 Eigenvalues --- 0.16350 0.18999 0.19945 0.22248 0.23379 Eigenvalues --- 0.24894 0.25251 0.25474 0.27959 0.29050 Eigenvalues --- 0.29965 0.31461 0.31696 0.31871 0.32903 Eigenvalues --- 0.33128 0.34056 0.35581 0.35872 0.35917 Eigenvalues --- 0.36720 0.39709 0.46499 0.51822 0.54359 Eigenvalues --- 0.60714 0.93173 0.942021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 D55 D79 R6 D70 1 0.33370 -0.20884 -0.20663 0.20369 0.20265 D76 D74 D2 D91 D90 1 0.19999 -0.19684 -0.18569 -0.18467 -0.18313 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04274 -0.04274 -0.02620 -0.03611 2 R2 -0.07017 0.07017 0.02567 -0.02723 3 R3 -0.00044 0.00044 0.00133 -0.01622 4 R4 -0.00024 0.00024 -0.00375 -0.00124 5 R5 0.01717 -0.01717 -0.01120 0.00429 6 R6 -0.20369 0.20369 0.00021 0.00802 7 R7 0.04337 -0.04337 0.00023 0.00854 8 R8 0.00133 -0.00133 0.00457 0.01074 9 R9 0.00733 -0.00733 0.00488 0.01310 10 R10 -0.33370 0.33370 0.00162 0.01715 11 R11 -0.00044 0.00044 0.00573 0.01801 12 R12 0.12885 -0.12885 0.00596 0.01912 13 R13 -0.00171 0.00171 -0.00080 0.02471 14 R14 -0.00087 0.00087 0.00284 0.02709 15 R15 -0.00688 0.00688 -0.00027 0.03147 16 R16 -0.00171 0.00171 0.00717 0.03423 17 R17 -0.00087 0.00087 0.00697 0.03580 18 R18 0.01005 -0.01005 0.01180 0.03715 19 R19 0.00994 -0.00994 0.00387 0.03921 20 R20 0.08579 -0.08579 -0.00539 0.04431 21 R21 -0.01289 0.01289 0.00685 0.04748 22 R22 0.00572 -0.00572 0.01123 0.04916 23 R23 0.00454 -0.00454 -0.00032 0.05296 24 R24 0.00554 -0.00554 0.00710 0.06516 25 R25 -0.00006 0.00006 0.00235 0.08157 26 R26 -0.00006 0.00006 -0.00239 0.08394 27 A1 -0.00238 0.00238 -0.00658 0.08680 28 A2 -0.00603 0.00603 0.00239 0.09309 29 A3 0.00841 -0.00841 0.02399 0.09692 30 A4 -0.00610 0.00610 -0.00004 0.11321 31 A5 0.00502 -0.00502 -0.00705 0.11835 32 A6 0.06301 -0.06301 -0.01474 0.12016 33 A7 0.00107 -0.00107 -0.01223 0.12274 34 A8 0.04261 -0.04261 -0.00753 0.14580 35 A9 0.03543 -0.03543 0.00450 0.15086 36 A10 -0.00186 0.00186 0.01828 0.16350 37 A11 0.01377 -0.01377 -0.01536 0.18999 38 A12 0.10193 -0.10193 0.01387 0.19945 39 A13 -0.01190 0.01190 -0.00828 0.22248 40 A14 -0.02769 0.02769 -0.03090 0.23379 41 A15 0.05715 -0.05715 0.00483 0.24894 42 A16 -0.00171 0.00171 -0.02396 0.25251 43 A17 0.00807 -0.00807 -0.01470 0.25474 44 A18 -0.00636 0.00636 -0.00705 0.27959 45 A19 0.00658 -0.00658 0.00799 0.29050 46 A20 -0.00133 0.00133 0.00944 0.29965 47 A21 0.00414 -0.00414 -0.00661 0.31461 48 A22 -0.01283 0.01283 -0.01154 0.31696 49 A23 0.00824 -0.00824 -0.02659 0.31871 50 A24 0.00866 -0.00866 -0.00277 0.32903 51 A25 -0.00481 0.00481 -0.00550 0.33128 52 A26 -0.00188 0.00188 0.00195 0.34056 53 A27 -0.00116 0.00116 0.01896 0.35581 54 A28 -0.00292 0.00292 0.00073 0.35872 55 A29 0.00431 -0.00431 -0.00276 0.35917 56 A30 -0.00700 0.00700 0.00683 0.36720 57 A31 0.00986 -0.00986 -0.08589 0.39709 58 A32 0.01824 -0.01824 -0.01645 0.46499 59 A33 -0.01593 0.01593 0.13125 0.51822 60 A34 0.16219 -0.16219 0.02432 0.54359 61 A35 0.00956 -0.00956 0.06515 0.60714 62 A36 -0.02398 0.02398 0.00427 0.93173 63 A37 -0.00873 0.00873 0.01315 0.94202 64 A38 0.03271 -0.03271 0.000001000.00000 65 A39 0.04645 -0.04645 0.000001000.00000 66 A40 0.11045 -0.11045 0.000001000.00000 67 A41 0.00281 -0.00281 0.000001000.00000 68 A42 0.00824 -0.00824 0.000001000.00000 69 A43 -0.00808 0.00808 0.000001000.00000 70 A44 -0.00017 0.00017 0.000001000.00000 71 A45 -0.05907 0.05907 0.000001000.00000 72 A46 -0.00058 0.00058 0.000001000.00000 73 A47 0.00020 -0.00020 0.000001000.00000 74 A48 0.00037 -0.00037 0.000001000.00000 75 A49 -0.00085 0.00085 0.000001000.00000 76 A50 0.00034 -0.00034 0.000001000.00000 77 A51 0.00051 -0.00051 0.000001000.00000 78 D1 0.01156 -0.01156 0.000001000.00000 79 D2 0.18569 -0.18569 0.000001000.00000 80 D3 0.09566 -0.09566 0.000001000.00000 81 D4 0.00689 -0.00689 0.000001000.00000 82 D5 0.18102 -0.18102 0.000001000.00000 83 D6 0.09099 -0.09099 0.000001000.00000 84 D7 -0.00045 0.00045 0.000001000.00000 85 D8 -0.00775 0.00775 0.000001000.00000 86 D9 0.00413 -0.00413 0.000001000.00000 87 D10 -0.00317 0.00317 0.000001000.00000 88 D11 0.14137 -0.14137 0.000001000.00000 89 D12 -0.02144 0.02144 0.000001000.00000 90 D13 -0.17763 0.17763 0.000001000.00000 91 D14 -0.17422 0.17422 0.000001000.00000 92 D15 -0.16476 0.16476 0.000001000.00000 93 D16 -0.00975 0.00975 0.000001000.00000 94 D17 -0.00634 0.00634 0.000001000.00000 95 D18 0.00312 -0.00312 0.000001000.00000 96 D19 -0.07577 0.07577 0.000001000.00000 97 D20 -0.07236 0.07236 0.000001000.00000 98 D21 -0.06290 0.06290 0.000001000.00000 99 D22 0.00515 -0.00515 0.000001000.00000 100 D23 -0.00035 0.00035 0.000001000.00000 101 D24 -0.00720 0.00720 0.000001000.00000 102 D25 0.01090 -0.01090 0.000001000.00000 103 D26 0.00539 -0.00539 0.000001000.00000 104 D27 -0.00145 0.00145 0.000001000.00000 105 D28 0.03029 -0.03029 0.000001000.00000 106 D29 0.02478 -0.02478 0.000001000.00000 107 D30 0.01794 -0.01794 0.000001000.00000 108 D31 -0.01103 0.01103 0.000001000.00000 109 D32 -0.00359 0.00359 0.000001000.00000 110 D33 -0.18268 0.18268 0.000001000.00000 111 D34 -0.17523 0.17523 0.000001000.00000 112 D35 -0.03033 0.03033 0.000001000.00000 113 D36 -0.02289 0.02289 0.000001000.00000 114 D37 0.16973 -0.16973 0.000001000.00000 115 D38 0.15873 -0.15873 0.000001000.00000 116 D39 0.17094 -0.17094 0.000001000.00000 117 D40 0.00424 -0.00424 0.000001000.00000 118 D41 -0.00676 0.00676 0.000001000.00000 119 D42 0.00545 -0.00545 0.000001000.00000 120 D43 0.00013 -0.00013 0.000001000.00000 121 D44 -0.01087 0.01087 0.000001000.00000 122 D45 0.00134 -0.00134 0.000001000.00000 123 D46 0.05653 -0.05653 0.000001000.00000 124 D47 0.04491 -0.04491 0.000001000.00000 125 D48 0.04535 -0.04535 0.000001000.00000 126 D49 0.01389 -0.01389 0.000001000.00000 127 D50 0.00227 -0.00227 0.000001000.00000 128 D51 0.00271 -0.00271 0.000001000.00000 129 D52 0.00157 -0.00157 0.000001000.00000 130 D53 -0.01004 0.01004 0.000001000.00000 131 D54 -0.00960 0.00960 0.000001000.00000 132 D55 0.20884 -0.20884 0.000001000.00000 133 D56 0.00400 -0.00400 0.000001000.00000 134 D57 0.00349 -0.00349 0.000001000.00000 135 D58 -0.00685 0.00685 0.000001000.00000 136 D59 -0.00028 0.00028 0.000001000.00000 137 D60 -0.00079 0.00079 0.000001000.00000 138 D61 -0.01113 0.01113 0.000001000.00000 139 D62 0.01177 -0.01177 0.000001000.00000 140 D63 0.01126 -0.01126 0.000001000.00000 141 D64 0.00092 -0.00092 0.000001000.00000 142 D65 0.00343 -0.00343 0.000001000.00000 143 D66 0.00219 -0.00219 0.000001000.00000 144 D67 -0.00244 0.00244 0.000001000.00000 145 D68 -0.00385 0.00385 0.000001000.00000 146 D69 -0.02337 0.02337 0.000001000.00000 147 D70 -0.20265 0.20265 0.000001000.00000 148 D71 -0.00097 0.00097 0.000001000.00000 149 D72 0.17444 -0.17444 0.000001000.00000 150 D73 -0.00483 0.00483 0.000001000.00000 151 D74 0.19684 -0.19684 0.000001000.00000 152 D75 -0.02071 0.02071 0.000001000.00000 153 D76 -0.19999 0.19999 0.000001000.00000 154 D77 0.00169 -0.00169 0.000001000.00000 155 D78 -0.01217 0.01217 0.000001000.00000 156 D79 0.20663 -0.20663 0.000001000.00000 157 D80 0.01354 -0.01354 0.000001000.00000 158 D81 0.01490 -0.01490 0.000001000.00000 159 D82 -0.00322 0.00322 0.000001000.00000 160 D83 -0.00186 0.00186 0.000001000.00000 161 D84 -0.18005 0.18005 0.000001000.00000 162 D85 -0.17869 0.17869 0.000001000.00000 163 D86 0.05107 -0.05107 0.000001000.00000 164 D87 0.05261 -0.05261 0.000001000.00000 165 D88 0.00039 -0.00039 0.000001000.00000 166 D89 0.00193 -0.00193 0.000001000.00000 167 D90 0.18313 -0.18313 0.000001000.00000 168 D91 0.18467 -0.18467 0.000001000.00000 RFO step: Lambda0=1.376639664D-02 Lambda=-8.70806762D-02. 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)= 0.02952455 RMS(Int)= 0.00265312 Iteration 2 RMS(Cart)= 0.00425171 RMS(Int)= 0.00015298 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00015292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53152 0.05725 0.00000 -0.03072 -0.03074 2.50078 R2 2.77260 -0.04631 0.00000 0.05379 0.05366 2.82626 R3 2.05520 -0.00492 0.00000 0.00055 0.00055 2.05575 R4 2.05730 -0.01910 0.00000 -0.00028 -0.00055 2.05674 R5 2.85527 0.03643 0.00000 -0.00814 -0.00830 2.84697 R6 3.50734 0.18243 0.00000 0.13045 0.13061 3.63795 R7 2.53152 0.05626 0.00000 -0.04619 -0.04631 2.48521 R8 2.05729 -0.00026 0.00000 -0.00036 -0.00036 2.05694 R9 2.85528 0.02995 0.00000 -0.02191 -0.02209 2.83319 R10 3.68783 0.19055 0.00000 0.23783 0.23782 3.92566 R11 2.05520 -0.00543 0.00000 0.00110 0.00110 2.05631 R12 7.72970 0.02515 0.00000 -0.00494 -0.00465 7.72505 R13 2.07755 0.00168 0.00000 0.00023 0.00023 2.07777 R14 2.07756 -0.00526 0.00000 -0.00358 -0.00358 2.07398 R15 2.94820 -0.01875 0.00000 0.01014 0.00975 2.95795 R16 2.07756 0.00036 0.00000 -0.00065 -0.00065 2.07691 R17 2.07755 -0.00595 0.00000 -0.00124 -0.00124 2.07630 R18 2.63372 0.00901 0.00000 0.01588 0.01584 2.64957 R19 2.63372 0.00481 0.00000 -0.00515 -0.00521 2.62851 R20 2.52393 0.03604 0.00000 -0.02994 -0.02963 2.49430 R21 2.04513 -0.04018 0.00000 -0.00562 -0.00564 2.03949 R22 2.81793 -0.00359 0.00000 -0.02895 -0.02891 2.78902 R23 2.04513 -0.02399 0.00000 0.00026 0.00026 2.04539 R24 2.81793 -0.00096 0.00000 -0.00546 -0.00545 2.81248 R25 2.26346 0.01198 0.00000 0.00274 0.00274 2.26620 R26 2.26346 0.00864 0.00000 0.00196 0.00196 2.26542 A1 2.11764 -0.01796 0.00000 0.00726 0.00705 2.12469 A2 2.10042 0.00928 0.00000 0.00328 0.00338 2.10380 A3 2.06512 0.00868 0.00000 -0.01054 -0.01043 2.05469 A4 2.10038 -0.00854 0.00000 0.02041 0.02041 2.12079 A5 2.14993 0.02554 0.00000 -0.02400 -0.02379 2.12614 A6 1.30792 0.06595 0.00000 -0.01144 -0.01112 1.29680 A7 2.03287 -0.01701 0.00000 0.00358 0.00339 2.03626 A8 1.92097 -0.03097 0.00000 -0.01020 -0.01006 1.91091 A9 1.50767 0.00732 0.00000 0.01377 0.01372 1.52139 A10 2.10038 -0.01722 0.00000 0.00952 0.00960 2.10998 A11 2.14993 0.02975 0.00000 -0.01232 -0.01268 2.13725 A12 1.26109 0.06468 0.00000 -0.03088 -0.03107 1.23003 A13 2.03287 -0.01253 0.00000 0.00280 0.00263 2.03550 A14 2.03983 -0.03384 0.00000 0.00984 0.01010 2.04993 A15 1.44817 0.01407 0.00000 -0.00750 -0.00768 1.44049 A16 2.11765 -0.01272 0.00000 0.00899 0.00861 2.12626 A17 2.06512 0.00586 0.00000 -0.01163 -0.01154 2.05359 A18 2.10042 0.00686 0.00000 0.00264 0.00271 2.10313 A19 0.40637 0.02971 0.00000 0.02107 0.02116 0.42753 A20 1.89000 0.00469 0.00000 -0.01286 -0.01282 1.87718 A21 1.88997 0.01389 0.00000 0.00335 0.00326 1.89323 A22 2.01561 -0.01635 0.00000 0.00720 0.00699 2.02260 A23 1.82556 -0.00537 0.00000 -0.00131 -0.00129 1.82427 A24 1.91642 0.00349 0.00000 -0.00862 -0.00851 1.90791 A25 1.91646 0.00079 0.00000 0.01130 0.01120 1.92766 A26 2.01561 -0.00826 0.00000 0.01286 0.01270 2.02831 A27 1.88996 0.00072 0.00000 -0.00960 -0.00954 1.88042 A28 1.89001 0.01307 0.00000 -0.00318 -0.00326 1.88675 A29 1.91645 0.00027 0.00000 -0.00996 -0.00981 1.90664 A30 1.91643 -0.00205 0.00000 0.00752 0.00746 1.92389 A31 1.82556 -0.00314 0.00000 0.00118 0.00116 1.82672 A32 1.89576 0.00883 0.00000 -0.00695 -0.00695 1.88882 A33 2.04351 -0.04574 0.00000 -0.01831 -0.01820 2.02531 A34 1.00421 0.02726 0.00000 0.00555 0.00527 1.00949 A35 1.73318 0.03702 0.00000 0.00315 0.00313 1.73631 A36 2.26581 -0.00701 0.00000 -0.01626 -0.01623 2.24958 A37 1.88731 -0.00271 0.00000 0.00532 0.00525 1.89256 A38 2.13007 0.00971 0.00000 0.01094 0.01092 2.14099 A39 1.92056 -0.02690 0.00000 -0.00435 -0.00411 1.91645 A40 1.05608 0.02007 0.00000 0.01386 0.01392 1.07000 A41 1.80386 0.02802 0.00000 0.00523 0.00501 1.80887 A42 2.26581 0.00246 0.00000 -0.01801 -0.01807 2.24774 A43 1.88731 -0.00096 0.00000 0.00912 0.00911 1.89642 A44 2.13007 -0.00150 0.00000 0.00889 0.00873 2.13880 A45 0.90117 0.02564 0.00000 0.03222 0.03234 0.93351 A46 1.87720 -0.00206 0.00000 -0.00027 -0.00032 1.87688 A47 2.14163 -0.00440 0.00000 -0.01125 -0.01144 2.13019 A48 2.26436 0.00646 0.00000 0.01152 0.01132 2.27568 A49 1.87720 -0.00311 0.00000 -0.00722 -0.00720 1.87000 A50 2.14163 -0.00078 0.00000 0.00213 0.00207 2.14370 A51 2.26436 0.00389 0.00000 0.00509 0.00504 2.26940 D1 3.14156 -0.00177 0.00000 -0.00393 -0.00397 3.13759 D2 0.00008 0.04556 0.00000 -0.00463 -0.00472 -0.00464 D3 -1.31388 -0.00155 0.00000 -0.02447 -0.02458 -1.33846 D4 -0.00002 -0.00835 0.00000 -0.00025 -0.00036 -0.00038 D5 -3.14150 0.03897 0.00000 -0.00096 -0.00111 3.14057 D6 1.82773 -0.00813 0.00000 -0.02079 -0.02097 1.80676 D7 0.00019 -0.00128 0.00000 -0.02793 -0.02819 -0.02800 D8 -3.14145 -0.00563 0.00000 -0.00547 -0.00585 3.13589 D9 -3.14141 0.00517 0.00000 -0.03154 -0.03171 3.11007 D10 0.00013 0.00082 0.00000 -0.00908 -0.00936 -0.00923 D11 1.95327 0.02580 0.00000 -0.01221 -0.01252 1.94074 D12 -1.18843 -0.01845 0.00000 -0.01155 -0.01181 -1.20024 D13 -0.00050 -0.04129 0.00000 0.00923 0.00921 0.00871 D14 2.15604 -0.04625 0.00000 -0.00232 -0.00229 2.15375 D15 -2.15705 -0.04304 0.00000 -0.00732 -0.00725 -2.16430 D16 3.14120 0.00434 0.00000 0.00855 0.00849 -3.13349 D17 -0.98545 -0.00063 0.00000 -0.00301 -0.00301 -0.98846 D18 0.98464 0.00259 0.00000 -0.00801 -0.00796 0.97668 D19 1.21012 0.03746 0.00000 0.01258 0.01235 1.22247 D20 -2.91652 0.03249 0.00000 0.00102 0.00084 -2.91568 D21 -0.94643 0.03571 0.00000 -0.00398 -0.00411 -0.95054 D22 1.08966 -0.00430 0.00000 -0.00195 -0.00201 1.08765 D23 -3.00788 0.01117 0.00000 -0.02011 -0.02019 -3.02806 D24 -0.92243 -0.00594 0.00000 -0.01325 -0.01328 -0.93571 D25 3.13695 0.00805 0.00000 0.01796 0.01813 -3.12811 D26 -0.96059 0.02352 0.00000 -0.00020 -0.00005 -0.96064 D27 1.12486 0.00640 0.00000 0.00667 0.00686 1.13172 D28 -1.10591 -0.01095 0.00000 0.02583 0.02568 -1.08023 D29 1.07974 0.00452 0.00000 0.00766 0.00750 1.08724 D30 -3.11800 -0.01259 0.00000 0.01453 0.01441 -3.10358 D31 3.14151 0.00457 0.00000 0.02129 0.02113 -3.12055 D32 -0.00003 0.00901 0.00000 -0.00163 -0.00184 -0.00187 D33 0.00002 -0.04505 0.00000 0.05465 0.05453 0.05454 D34 -3.14153 -0.04061 0.00000 0.03173 0.03156 -3.10997 D35 1.19963 0.00941 0.00000 0.02648 0.02626 1.22589 D36 -1.94191 0.01385 0.00000 0.00357 0.00330 -1.93862 D37 -2.15697 0.04780 0.00000 -0.03046 -0.03043 -2.18740 D38 2.15612 0.04481 0.00000 -0.02419 -0.02417 2.13195 D39 -0.00044 0.04444 0.00000 -0.04686 -0.04676 -0.04720 D40 0.98472 -0.00003 0.00000 0.00170 0.00163 0.98635 D41 -0.98538 -0.00303 0.00000 0.00796 0.00789 -0.97748 D42 3.14124 -0.00339 0.00000 -0.01470 -0.01470 3.12655 D43 3.01939 -0.03245 0.00000 0.00934 0.00946 3.02885 D44 1.04930 -0.03544 0.00000 0.01561 0.01572 1.06502 D45 -1.10726 -0.03581 0.00000 -0.00706 -0.00688 -1.11414 D46 -1.08988 0.01374 0.00000 0.00263 0.00262 -1.08726 D47 3.06726 -0.00321 0.00000 0.01314 0.01312 3.08038 D48 0.93432 0.01476 0.00000 0.00317 0.00311 0.93743 D49 -3.10790 0.00293 0.00000 0.00562 0.00572 -3.10218 D50 1.04924 -0.01402 0.00000 0.01613 0.01622 1.06546 D51 -1.08370 0.00395 0.00000 0.00616 0.00621 -1.07748 D52 1.14766 0.01374 0.00000 0.00514 0.00555 1.15320 D53 -0.97839 -0.00321 0.00000 0.01566 0.01605 -0.96234 D54 -3.11133 0.01476 0.00000 0.00569 0.00604 -3.10529 D55 -1.80932 -0.03229 0.00000 -0.00070 -0.00065 -1.80998 D56 0.00065 -0.00238 0.00000 0.01427 0.01427 0.01491 D57 -2.14190 0.00252 0.00000 0.02555 0.02554 -2.11636 D58 2.14324 0.00728 0.00000 0.02550 0.02551 2.16875 D59 2.14321 -0.00539 0.00000 -0.00441 -0.00440 2.13881 D60 0.00067 -0.00049 0.00000 0.00686 0.00687 0.00753 D61 -1.99738 0.00427 0.00000 0.00681 0.00684 -1.99054 D62 -2.14192 -0.00945 0.00000 -0.00449 -0.00451 -2.14644 D63 1.99872 -0.00455 0.00000 0.00678 0.00675 2.00547 D64 0.00067 0.00021 0.00000 0.00673 0.00673 0.00740 D65 -0.00002 0.00173 0.00000 -0.01369 -0.01369 -0.01371 D66 3.14155 0.00217 0.00000 0.01532 0.01497 -3.12666 D67 0.00002 -0.00081 0.00000 0.01328 0.01321 0.01323 D68 -3.14155 0.00080 0.00000 0.00019 0.00024 -3.14132 D69 -0.02108 0.00199 0.00000 -0.01199 -0.01187 -0.03295 D70 -1.20410 -0.00408 0.00000 -0.02583 -0.02573 -1.22983 D71 1.93753 0.02095 0.00000 -0.00320 -0.00323 1.93430 D72 1.18301 0.00455 0.00000 -0.02112 -0.02096 1.16205 D73 -0.00001 -0.00152 0.00000 -0.03495 -0.03482 -0.03482 D74 -3.14157 0.02351 0.00000 -0.01233 -0.01232 3.12930 D75 -1.95860 -0.01740 0.00000 -0.00949 -0.00932 -1.96792 D76 3.14156 -0.02347 0.00000 -0.02332 -0.02318 3.11839 D77 0.00000 0.00155 0.00000 -0.00070 -0.00068 -0.00068 D78 -0.52822 -0.02075 0.00000 0.00155 0.00171 -0.52651 D79 2.61339 0.00386 0.00000 -0.01149 -0.01141 2.60199 D80 -2.14021 0.03230 0.00000 0.02580 0.02572 -2.11449 D81 1.00140 0.03182 0.00000 -0.00594 -0.00617 0.99523 D82 0.00001 -0.00208 0.00000 0.00887 0.00886 0.00887 D83 -3.14156 -0.00257 0.00000 -0.02288 -0.02303 3.11859 D84 3.14158 -0.02198 0.00000 0.01940 0.01962 -3.12199 D85 0.00001 -0.02246 0.00000 -0.01234 -0.01227 -0.01226 D86 2.03571 -0.01791 0.00000 -0.00617 -0.00602 2.02969 D87 -1.10591 -0.01968 0.00000 0.00815 0.00822 -1.09769 D88 -0.00002 -0.00052 0.00000 -0.00769 -0.00777 -0.00779 D89 3.14155 -0.00229 0.00000 0.00663 0.00646 -3.13517 D90 -3.14158 0.02215 0.00000 0.01281 0.01303 -3.12855 D91 -0.00001 0.02038 0.00000 0.02713 0.02727 0.02726 Item Value Threshold Converged? Maximum Force 0.190549 0.000450 NO RMS Force 0.029591 0.000300 NO Maximum Displacement 0.149250 0.001800 NO RMS Displacement 0.032895 0.001200 NO Predicted change in Energy=-5.380480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289281 1.634853 -0.230772 2 6 0 -1.019406 1.438352 -0.230578 3 6 0 0.852246 -0.757266 -0.191241 4 6 0 1.256120 0.493801 -0.226587 5 1 0 0.696789 2.643499 -0.230626 6 1 0 -1.719751 2.271472 -0.229918 7 1 0 1.569542 -1.575675 -0.169075 8 1 0 2.317999 0.731391 -0.232506 9 6 0 -0.598157 -1.135662 -0.221641 10 1 0 -0.793055 -1.772812 0.652989 11 1 0 -0.768150 -1.792702 -1.084147 12 6 0 -1.614824 0.054454 -0.232076 13 1 0 -2.276222 -0.026494 0.641951 14 1 0 -2.286558 -0.027258 -1.097701 15 8 0 1.628608 1.947560 -2.624633 16 6 0 0.396924 0.067239 -2.042817 17 6 0 -0.440279 1.087628 -2.032711 18 1 0 0.204468 -0.969456 -1.812593 19 1 0 -1.501418 1.091922 -1.819417 20 6 0 1.733643 0.564005 -2.423133 21 8 0 2.776719 -0.017593 -2.532061 22 6 0 0.306011 2.319522 -2.407568 23 8 0 -0.076078 3.451129 -2.510598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323356 0.000000 3 C 2.457789 2.885371 0.000000 4 C 1.495593 2.463780 1.315116 0.000000 5 H 1.087855 2.097070 3.404544 2.221277 0.000000 6 H 2.107484 1.088381 3.973653 3.466401 2.445009 7 H 3.456931 3.973763 1.088484 2.093865 4.308934 8 H 2.220798 3.411461 2.089553 1.088150 2.506887 9 C 2.909190 2.608271 1.499259 2.468505 3.994874 10 H 3.683025 3.338188 2.109758 3.179671 4.743861 11 H 3.687078 3.351331 2.120163 3.171935 4.749149 12 C 2.474526 1.506552 2.597497 2.904372 3.470837 13 H 3.178604 2.118175 3.318968 3.674575 4.090115 14 H 3.185769 2.122637 3.347637 3.685228 4.096964 15 O 2.760824 3.605935 3.720244 2.828919 2.661557 16 C 2.398438 2.677714 2.077368 2.053987 3.164027 17 C 2.019578 1.925118 2.909513 2.548035 2.638402 18 H 3.048242 3.130204 1.758813 2.400522 3.974725 19 H 2.454622 1.696102 3.407373 3.240197 3.124702 20 C 2.835374 3.626439 2.739336 2.248949 3.194753 21 O 3.770127 4.671955 3.119319 2.808728 4.087068 22 C 2.281993 2.696753 3.831071 2.998774 2.235340 23 O 2.937678 3.184279 4.894057 3.967020 2.539264 6 7 8 9 10 6 H 0.000000 7 H 5.061985 0.000000 8 H 4.321490 2.426265 0.000000 9 C 3.587005 2.212531 3.462653 0.000000 10 H 4.241995 2.509286 4.090696 1.099511 0.000000 11 H 4.260605 2.519774 4.076843 1.097504 1.737428 12 C 2.219501 3.577915 3.990656 1.565278 2.190330 13 H 2.520013 4.224645 4.737713 2.189051 2.291186 14 H 2.521602 4.257869 4.746162 2.201531 2.888326 15 O 4.129296 4.294932 2.770667 4.498790 5.518009 16 C 3.553246 2.754107 2.721920 2.398716 3.474077 17 C 2.507708 3.821741 3.312965 2.871919 3.939487 18 H 4.087920 2.220828 3.139517 1.789681 2.778404 19 H 1.991360 4.389818 4.151652 2.886330 3.849841 20 C 4.433008 3.112224 2.273397 3.629425 4.615999 21 O 5.545983 3.077109 2.461575 4.240037 5.095943 22 C 2.974589 4.666897 3.361718 4.187374 5.227061 23 O 3.048730 5.784424 4.279986 5.152722 6.149139 11 12 13 14 15 11 H 0.000000 12 C 2.203376 0.000000 13 H 2.893646 1.099055 0.000000 14 H 2.328634 1.098731 1.739683 0.000000 15 O 4.701819 4.452867 5.460325 4.643269 0.000000 16 C 2.394958 2.706672 3.789785 2.846620 2.321887 17 C 3.050176 2.385224 3.430127 2.350736 2.317358 18 H 1.467771 2.618444 3.614939 2.757538 3.346127 19 H 3.065838 1.899699 2.812385 1.545925 3.343284 20 C 3.688620 4.033932 5.081579 4.274152 1.402090 21 O 4.220612 4.957900 5.967130 5.262533 2.277840 22 C 4.451477 3.681428 4.633712 3.734239 1.390947 23 O 5.478274 4.369989 5.183923 4.356796 2.275890 16 17 18 19 20 16 C 0.000000 17 C 1.319926 0.000000 18 H 1.079250 2.166967 0.000000 19 H 2.168776 1.082372 2.675701 0.000000 20 C 1.475884 2.269922 2.250031 3.332985 0.000000 21 O 2.431045 3.438014 2.835517 4.476756 1.199220 22 C 2.283438 1.488298 3.343903 2.262681 2.262789 23 O 3.448661 2.438679 4.484138 2.841687 3.408551 21 22 23 21 O 0.000000 22 C 3.403234 0.000000 23 O 4.491207 1.198808 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261200 -0.713300 1.166610 2 6 0 1.027733 -1.539174 0.472613 3 6 0 1.470313 1.312050 0.476153 4 6 0 0.484044 0.765535 1.153002 5 1 0 -0.556690 -1.096309 1.773065 6 1 0 0.864572 -2.615144 0.488065 7 1 0 1.630222 2.388600 0.492541 8 1 0 -0.189273 1.383334 1.743797 9 6 0 2.399135 0.507810 -0.383072 10 1 0 3.425728 0.722821 -0.053223 11 1 0 2.351570 0.898936 -1.407412 12 6 0 2.167033 -1.040155 -0.377491 13 1 0 3.083528 -1.542612 -0.037645 14 1 0 2.013524 -1.405025 -1.402437 15 8 0 -2.071451 0.255524 0.052039 16 6 0 0.046238 0.575386 -0.844755 17 6 0 -0.158006 -0.728150 -0.808926 18 1 0 0.917513 1.115721 -1.181946 19 1 0 0.495257 -1.526081 -1.137685 20 6 0 -1.152755 1.250522 -0.311050 21 8 0 -1.379576 2.416605 -0.146939 22 6 0 -1.511556 -0.982659 -0.244869 23 8 0 -2.078500 -2.018558 -0.038402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3412820 1.0363237 0.7035628 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 860.3144182003 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= 215 RedAO= T EigKep= 5.40D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.000126 -0.008871 0.009184 Ang= -1.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.438114412 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0061 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 0.071796662 0.008765716 0.103522444 2 6 -0.023504623 -0.006448683 0.045987300 3 6 -0.007817423 -0.028581657 0.041786684 4 6 0.011877170 0.075346518 0.085590425 5 1 -0.000815695 -0.004189626 0.007279252 6 1 0.001520932 0.000594818 -0.000307448 7 1 0.000256585 0.000400271 -0.004186329 8 1 -0.004873826 0.000196752 0.005502932 9 6 -0.021958597 -0.018114339 0.041066606 10 1 -0.002249899 0.001709276 0.002349794 11 1 -0.008744060 -0.005292112 0.011068843 12 6 -0.019976216 -0.019248303 0.035128004 13 1 0.002272337 -0.002546504 0.001710708 14 1 -0.003529681 -0.008486200 0.010048182 15 8 0.001216117 0.004822364 0.000559390 16 6 0.025641625 -0.044647852 -0.125603742 17 6 -0.030447044 0.030822409 -0.097132525 18 1 0.012473566 0.017670575 -0.053908132 19 1 0.012073871 0.012220612 -0.050645997 20 6 -0.017957784 -0.012426194 -0.027504364 21 8 0.010800551 -0.002012561 -0.005145483 22 6 -0.006837953 -0.007918802 -0.024751715 23 8 -0.001216613 0.007363524 -0.002414828 ------------------------------------------------------------------- Cartesian Forces: Max 0.125603742 RMS 0.033551674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173147726 RMS 0.025919604 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02591 -0.01969 -0.00376 -0.00138 0.00697 Eigenvalues --- 0.00837 0.00865 0.01091 0.01344 0.01715 Eigenvalues --- 0.01840 0.02005 0.02474 0.02796 0.03150 Eigenvalues --- 0.03459 0.03614 0.03891 0.04183 0.04434 Eigenvalues --- 0.04749 0.05120 0.05309 0.06595 0.08166 Eigenvalues --- 0.08392 0.08673 0.09309 0.09696 0.11326 Eigenvalues --- 0.11859 0.12048 0.12314 0.14577 0.15093 Eigenvalues --- 0.16559 0.19100 0.20386 0.22271 0.23393 Eigenvalues --- 0.24892 0.25279 0.25617 0.27953 0.29045 Eigenvalues --- 0.29960 0.31479 0.31727 0.32038 0.32903 Eigenvalues --- 0.33128 0.34078 0.35678 0.35873 0.35918 Eigenvalues --- 0.36740 0.41500 0.46483 0.51663 0.54350 Eigenvalues --- 0.61156 0.93174 0.942071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D55 D79 D70 1 0.37055 0.22473 -0.20454 -0.19967 0.19228 D74 D76 D33 D2 D84 1 -0.19071 0.18843 0.18394 -0.17947 0.17850 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04546 -0.04546 0.00142 -0.02591 2 R2 -0.07677 0.07677 0.00632 -0.01969 3 R3 -0.00050 0.00050 0.00482 -0.00376 4 R4 0.00036 -0.00036 -0.00419 -0.00138 5 R5 0.01848 -0.01848 -0.00878 0.00697 6 R6 -0.22473 0.22473 -0.00206 0.00837 7 R7 0.04763 -0.04763 -0.00324 0.00865 8 R8 0.00134 -0.00134 0.00497 0.01091 9 R9 0.01043 -0.01043 0.00453 0.01344 10 R10 -0.37055 0.37055 0.00147 0.01715 11 R11 -0.00059 0.00059 0.00251 0.01840 12 R12 0.13053 -0.13053 -0.00746 0.02005 13 R13 -0.00169 0.00169 -0.00028 0.02474 14 R14 -0.00032 0.00032 -0.00076 0.02796 15 R15 -0.00700 0.00700 0.00043 0.03150 16 R16 -0.00156 0.00156 0.00210 0.03459 17 R17 -0.00066 0.00066 0.00121 0.03614 18 R18 0.00775 -0.00775 -0.00276 0.03891 19 R19 0.01068 -0.01068 -0.01006 0.04183 20 R20 0.08699 -0.08699 -0.00586 0.04434 21 R21 -0.01180 0.01180 0.00596 0.04749 22 R22 0.00964 -0.00964 0.01444 0.05120 23 R23 0.00435 -0.00435 -0.00384 0.05309 24 R24 0.00581 -0.00581 0.00735 0.06595 25 R25 -0.00046 0.00046 0.00234 0.08166 26 R26 -0.00035 0.00035 -0.00197 0.08392 27 A1 -0.00114 0.00114 -0.00665 0.08673 28 A2 -0.00741 0.00741 0.00349 0.09309 29 A3 0.00856 -0.00856 0.02093 0.09696 30 A4 -0.00707 0.00707 -0.00119 0.11326 31 A5 0.00719 -0.00719 -0.00262 0.11859 32 A6 0.06104 -0.06104 -0.01159 0.12048 33 A7 -0.00004 0.00004 -0.01241 0.12314 34 A8 0.04529 -0.04529 -0.00712 0.14577 35 A9 0.03138 -0.03138 0.00333 0.15093 36 A10 -0.00183 0.00183 0.01504 0.16559 37 A11 0.01802 -0.01802 -0.01054 0.19100 38 A12 0.10353 -0.10353 0.01310 0.20386 39 A13 -0.01157 0.01157 -0.00867 0.22271 40 A14 -0.02883 0.02883 -0.02761 0.23393 41 A15 0.05635 -0.05635 0.00504 0.24892 42 A16 -0.00071 0.00071 -0.02462 0.25279 43 A17 0.00861 -0.00861 0.00507 0.25617 44 A18 -0.00770 0.00770 -0.00535 0.27953 45 A19 0.00200 -0.00200 0.00760 0.29045 46 A20 -0.00009 0.00009 0.00787 0.29960 47 A21 0.00368 -0.00368 -0.00104 0.31479 48 A22 -0.01234 0.01234 -0.00119 0.31727 49 A23 0.00829 -0.00829 -0.02124 0.32038 50 A24 0.00970 -0.00970 -0.00260 0.32903 51 A25 -0.00695 0.00695 -0.00515 0.33128 52 A26 -0.00237 0.00237 0.00384 0.34078 53 A27 0.00017 -0.00017 0.01135 0.35678 54 A28 -0.00293 0.00293 0.00056 0.35873 55 A29 0.00553 -0.00553 -0.00240 0.35918 56 A30 -0.00847 0.00847 0.00304 0.36740 57 A31 0.00953 -0.00953 -0.08280 0.41500 58 A32 0.01890 -0.01890 -0.01521 0.46483 59 A33 -0.01258 0.01258 0.11483 0.51663 60 A34 0.15778 -0.15778 0.02133 0.54350 61 A35 0.00719 -0.00719 0.05407 0.61156 62 A36 -0.02008 0.02008 0.00398 0.93174 63 A37 -0.00913 0.00913 0.01200 0.94207 64 A38 0.03113 -0.03113 0.000001000.00000 65 A39 0.04785 -0.04785 0.000001000.00000 66 A40 0.10484 -0.10484 0.000001000.00000 67 A41 0.00035 -0.00035 0.000001000.00000 68 A42 0.00830 -0.00830 0.000001000.00000 69 A43 -0.00884 0.00884 0.000001000.00000 70 A44 -0.00322 0.00322 0.000001000.00000 71 A45 -0.06392 0.06392 0.000001000.00000 72 A46 -0.00073 0.00073 0.000001000.00000 73 A47 0.00212 -0.00212 0.000001000.00000 74 A48 -0.00121 0.00121 0.000001000.00000 75 A49 -0.00013 0.00013 0.000001000.00000 76 A50 0.00023 -0.00023 0.000001000.00000 77 A51 -0.00008 0.00008 0.000001000.00000 78 D1 0.01124 -0.01124 0.000001000.00000 79 D2 0.17947 -0.17947 0.000001000.00000 80 D3 0.10010 -0.10010 0.000001000.00000 81 D4 0.00595 -0.00595 0.000001000.00000 82 D5 0.17418 -0.17418 0.000001000.00000 83 D6 0.09481 -0.09481 0.000001000.00000 84 D7 0.00330 -0.00330 0.000001000.00000 85 D8 -0.00691 0.00691 0.000001000.00000 86 D9 0.00842 -0.00842 0.000001000.00000 87 D10 -0.00180 0.00180 0.000001000.00000 88 D11 0.14336 -0.14336 0.000001000.00000 89 D12 -0.01661 0.01661 0.000001000.00000 90 D13 -0.17242 0.17242 0.000001000.00000 91 D14 -0.16667 0.16667 0.000001000.00000 92 D15 -0.15697 0.15697 0.000001000.00000 93 D16 -0.01193 0.01193 0.000001000.00000 94 D17 -0.00618 0.00618 0.000001000.00000 95 D18 0.00352 -0.00352 0.000001000.00000 96 D19 -0.07921 0.07921 0.000001000.00000 97 D20 -0.07345 0.07345 0.000001000.00000 98 D21 -0.06375 0.06375 0.000001000.00000 99 D22 0.00863 -0.00863 0.000001000.00000 100 D23 0.00481 -0.00481 0.000001000.00000 101 D24 -0.00266 0.00266 0.000001000.00000 102 D25 0.01056 -0.01056 0.000001000.00000 103 D26 0.00674 -0.00674 0.000001000.00000 104 D27 -0.00073 0.00073 0.000001000.00000 105 D28 0.02798 -0.02798 0.000001000.00000 106 D29 0.02416 -0.02416 0.000001000.00000 107 D30 0.01669 -0.01669 0.000001000.00000 108 D31 -0.01382 0.01382 0.000001000.00000 109 D32 -0.00311 0.00311 0.000001000.00000 110 D33 -0.18394 0.18394 0.000001000.00000 111 D34 -0.17323 0.17323 0.000001000.00000 112 D35 -0.03248 0.03248 0.000001000.00000 113 D36 -0.02177 0.02177 0.000001000.00000 114 D37 0.16752 -0.16752 0.000001000.00000 115 D38 0.15619 -0.15619 0.000001000.00000 116 D39 0.17165 -0.17165 0.000001000.00000 117 D40 0.00407 -0.00407 0.000001000.00000 118 D41 -0.00725 0.00725 0.000001000.00000 119 D42 0.00820 -0.00820 0.000001000.00000 120 D43 -0.00164 0.00164 0.000001000.00000 121 D44 -0.01297 0.01297 0.000001000.00000 122 D45 0.00249 -0.00249 0.000001000.00000 123 D46 0.05713 -0.05713 0.000001000.00000 124 D47 0.04560 -0.04560 0.000001000.00000 125 D48 0.04542 -0.04542 0.000001000.00000 126 D49 0.01292 -0.01292 0.000001000.00000 127 D50 0.00139 -0.00139 0.000001000.00000 128 D51 0.00121 -0.00121 0.000001000.00000 129 D52 0.00018 -0.00018 0.000001000.00000 130 D53 -0.01135 0.01135 0.000001000.00000 131 D54 -0.01153 0.01153 0.000001000.00000 132 D55 0.20454 -0.20454 0.000001000.00000 133 D56 0.00244 -0.00244 0.000001000.00000 134 D57 -0.00051 0.00051 0.000001000.00000 135 D58 -0.01039 0.01039 0.000001000.00000 136 D59 0.00117 -0.00117 0.000001000.00000 137 D60 -0.00177 0.00177 0.000001000.00000 138 D61 -0.01165 0.01165 0.000001000.00000 139 D62 0.01280 -0.01280 0.000001000.00000 140 D63 0.00986 -0.00986 0.000001000.00000 141 D64 -0.00002 0.00002 0.000001000.00000 142 D65 0.00476 -0.00476 0.000001000.00000 143 D66 -0.00092 0.00092 0.000001000.00000 144 D67 -0.00365 0.00365 0.000001000.00000 145 D68 -0.00298 0.00298 0.000001000.00000 146 D69 -0.02243 0.02243 0.000001000.00000 147 D70 -0.19228 0.19228 0.000001000.00000 148 D71 -0.00199 0.00199 0.000001000.00000 149 D72 0.17026 -0.17026 0.000001000.00000 150 D73 0.00042 -0.00042 0.000001000.00000 151 D74 0.19071 -0.19071 0.000001000.00000 152 D75 -0.01858 0.01858 0.000001000.00000 153 D76 -0.18843 0.18843 0.000001000.00000 154 D77 0.00186 -0.00186 0.000001000.00000 155 D78 -0.01285 0.01285 0.000001000.00000 156 D79 0.19967 -0.19967 0.000001000.00000 157 D80 0.01002 -0.01002 0.000001000.00000 158 D81 0.01641 -0.01641 0.000001000.00000 159 D82 -0.00428 0.00428 0.000001000.00000 160 D83 0.00211 -0.00211 0.000001000.00000 161 D84 -0.17850 0.17850 0.000001000.00000 162 D85 -0.17211 0.17211 0.000001000.00000 163 D86 0.05222 -0.05222 0.000001000.00000 164 D87 0.05147 -0.05147 0.000001000.00000 165 D88 0.00119 -0.00119 0.000001000.00000 166 D89 0.00044 -0.00044 0.000001000.00000 167 D90 0.17696 -0.17696 0.000001000.00000 168 D91 0.17621 -0.17621 0.000001000.00000 RFO step: Lambda0=7.784095977D-05 Lambda=-6.48578359D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.03305574 RMS(Int)= 0.00290873 Iteration 2 RMS(Cart)= 0.00447786 RMS(Int)= 0.00042977 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00042971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50078 0.04860 0.00000 -0.03884 -0.03920 2.46158 R2 2.82626 -0.04054 0.00000 0.03211 0.03176 2.85802 R3 2.05575 -0.00419 0.00000 0.00135 0.00135 2.05710 R4 2.05674 -0.01945 0.00000 -0.00377 -0.00447 2.05227 R5 2.84697 0.03229 0.00000 -0.02201 -0.02210 2.82487 R6 3.63795 0.16674 0.00000 0.24204 0.24198 3.87992 R7 2.48521 0.05096 0.00000 -0.00790 -0.00790 2.47731 R8 2.05694 -0.00022 0.00000 -0.00097 -0.00097 2.05597 R9 2.83319 0.02620 0.00000 0.00033 0.00006 2.83325 R10 3.92566 0.17315 0.00000 0.06119 0.06127 3.98693 R11 2.05631 -0.00474 0.00000 -0.00021 -0.00021 2.05609 R12 7.72505 0.02498 0.00000 0.10792 0.10865 7.83370 R13 2.07777 0.00128 0.00000 -0.00147 -0.00147 2.07630 R14 2.07398 -0.00417 0.00000 -0.00202 -0.00202 2.07196 R15 2.95795 -0.01589 0.00000 0.00563 0.00522 2.96317 R16 2.07691 0.00018 0.00000 -0.00010 -0.00010 2.07681 R17 2.07630 -0.00513 0.00000 -0.00295 -0.00295 2.07336 R18 2.64957 0.01061 0.00000 -0.00216 -0.00222 2.64735 R19 2.62851 0.00565 0.00000 0.01809 0.01800 2.64651 R20 2.49430 0.03788 0.00000 -0.00796 -0.00782 2.48648 R21 2.03949 -0.03658 0.00000 0.00285 0.00265 2.04213 R22 2.78902 -0.00234 0.00000 0.00365 0.00373 2.79275 R23 2.04539 -0.02177 0.00000 -0.01090 -0.01090 2.03449 R24 2.81248 -0.00025 0.00000 -0.02718 -0.02719 2.78528 R25 2.26620 0.01084 0.00000 0.00122 0.00122 2.26742 R26 2.26542 0.00755 0.00000 0.00191 0.00191 2.26733 A1 2.12469 -0.01457 0.00000 0.00851 0.00809 2.13279 A2 2.10380 0.00813 0.00000 0.00183 0.00182 2.10562 A3 2.05469 0.00646 0.00000 -0.01044 -0.01043 2.04426 A4 2.12079 -0.00718 0.00000 0.02102 0.02142 2.14221 A5 2.12614 0.02261 0.00000 -0.00250 -0.00248 2.12366 A6 1.29680 0.05326 0.00000 -0.02417 -0.02394 1.27287 A7 2.03626 -0.01541 0.00000 -0.01853 -0.01911 2.01715 A8 1.91091 -0.02709 0.00000 0.01280 0.01317 1.92408 A9 1.52139 0.00935 0.00000 -0.00183 -0.00209 1.51930 A10 2.10998 -0.01475 0.00000 0.00684 0.00659 2.11656 A11 2.13725 0.02721 0.00000 -0.01289 -0.01280 2.12445 A12 1.23003 0.05133 0.00000 -0.00219 -0.00180 1.22822 A13 2.03550 -0.01138 0.00000 0.00658 0.00659 2.04209 A14 2.04993 -0.02798 0.00000 -0.01234 -0.01221 2.03772 A15 1.44049 0.01423 0.00000 0.02183 0.02169 1.46217 A16 2.12626 -0.01217 0.00000 -0.00240 -0.00233 2.12393 A17 2.05359 0.00502 0.00000 -0.00153 -0.00165 2.05193 A18 2.10313 0.00720 0.00000 0.00355 0.00344 2.10657 A19 0.42753 0.02660 0.00000 0.02132 0.02119 0.44873 A20 1.87718 0.00378 0.00000 -0.00777 -0.00783 1.86934 A21 1.89323 0.01220 0.00000 0.00235 0.00245 1.89568 A22 2.02260 -0.01411 0.00000 0.00387 0.00371 2.02630 A23 1.82427 -0.00475 0.00000 0.00223 0.00224 1.82651 A24 1.90791 0.00310 0.00000 -0.00747 -0.00727 1.90065 A25 1.92766 0.00068 0.00000 0.00631 0.00615 1.93381 A26 2.02831 -0.00726 0.00000 0.00546 0.00544 2.03375 A27 1.88042 0.00031 0.00000 -0.01552 -0.01547 1.86495 A28 1.88675 0.01190 0.00000 0.00399 0.00374 1.89049 A29 1.90664 0.00034 0.00000 -0.00754 -0.00763 1.89901 A30 1.92389 -0.00199 0.00000 0.01295 0.01290 1.93679 A31 1.82672 -0.00285 0.00000 -0.00046 -0.00041 1.82631 A32 1.88882 0.00901 0.00000 -0.00257 -0.00259 1.88623 A33 2.02531 -0.03786 0.00000 0.01033 0.01103 2.03634 A34 1.00949 0.02111 0.00000 0.05145 0.05183 1.06131 A35 1.73631 0.03182 0.00000 0.01476 0.01431 1.75061 A36 2.24958 -0.00704 0.00000 -0.02879 -0.03109 2.21849 A37 1.89256 -0.00293 0.00000 0.00234 0.00193 1.89449 A38 2.14099 0.01014 0.00000 0.02740 0.02628 2.16727 A39 1.91645 -0.02403 0.00000 -0.03264 -0.03304 1.88342 A40 1.07000 0.01684 0.00000 0.01803 0.01787 1.08788 A41 1.80887 0.02471 0.00000 0.00396 0.00389 1.81276 A42 2.24774 0.00101 0.00000 -0.01259 -0.01274 2.23500 A43 1.89642 -0.00082 0.00000 0.00688 0.00715 1.90357 A44 2.13880 -0.00060 0.00000 0.00590 0.00574 2.14455 A45 0.93351 0.02494 0.00000 0.02373 0.02268 0.95618 A46 1.87688 -0.00220 0.00000 -0.00618 -0.00600 1.87088 A47 2.13019 -0.00399 0.00000 0.00307 0.00300 2.13319 A48 2.27568 0.00619 0.00000 0.00296 0.00286 2.27854 A49 1.87000 -0.00304 0.00000 -0.00061 -0.00076 1.86924 A50 2.14370 -0.00030 0.00000 -0.01229 -0.01246 2.13124 A51 2.26940 0.00336 0.00000 0.01246 0.01226 2.28166 D1 3.13759 -0.00136 0.00000 -0.01430 -0.01409 3.12350 D2 -0.00464 0.03706 0.00000 -0.03402 -0.03398 -0.03862 D3 -1.33846 -0.00237 0.00000 -0.01575 -0.01544 -1.35389 D4 -0.00038 -0.00668 0.00000 0.01778 0.01795 0.01757 D5 3.14057 0.03174 0.00000 -0.00195 -0.00193 3.13864 D6 1.80676 -0.00769 0.00000 0.01632 0.01661 1.82337 D7 -0.02800 -0.00159 0.00000 0.02822 0.02830 0.00031 D8 3.13589 -0.00420 0.00000 0.04759 0.04752 -3.09978 D9 3.11007 0.00359 0.00000 -0.00296 -0.00265 3.10742 D10 -0.00923 0.00098 0.00000 0.01640 0.01657 0.00734 D11 1.94074 0.01864 0.00000 -0.00707 -0.00765 1.93310 D12 -1.20024 -0.01791 0.00000 0.01168 0.01111 -1.18913 D13 0.00871 -0.03295 0.00000 0.02117 0.02110 0.02981 D14 2.15375 -0.03734 0.00000 0.00275 0.00270 2.15645 D15 -2.16430 -0.03474 0.00000 -0.00342 -0.00350 -2.16780 D16 -3.13349 0.00371 0.00000 0.00236 0.00257 -3.13093 D17 -0.98846 -0.00068 0.00000 -0.01605 -0.01583 -1.00429 D18 0.97668 0.00192 0.00000 -0.02222 -0.02203 0.95465 D19 1.22247 0.03147 0.00000 -0.00863 -0.00863 1.21384 D20 -2.91568 0.02709 0.00000 -0.02704 -0.02702 -2.94271 D21 -0.95054 0.02969 0.00000 -0.03322 -0.03322 -0.98377 D22 1.08765 -0.00118 0.00000 -0.00796 -0.00775 1.07990 D23 -3.02806 0.01107 0.00000 -0.00758 -0.00761 -3.03567 D24 -0.93571 -0.00235 0.00000 -0.00342 -0.00342 -0.93913 D25 -3.12811 0.00794 0.00000 0.00681 0.00742 -3.12069 D26 -0.96064 0.02019 0.00000 0.00719 0.00757 -0.95307 D27 1.13172 0.00677 0.00000 0.01135 0.01175 1.14347 D28 -1.08023 -0.00848 0.00000 -0.01204 -0.01217 -1.09240 D29 1.08724 0.00377 0.00000 -0.01166 -0.01203 1.07522 D30 -3.10358 -0.00965 0.00000 -0.00750 -0.00784 -3.11143 D31 -3.12055 0.00473 0.00000 0.01036 0.01037 -3.11018 D32 -0.00187 0.00737 0.00000 -0.00961 -0.00951 -0.01138 D33 0.05454 -0.03512 0.00000 -0.00914 -0.00902 0.04552 D34 -3.10997 -0.03247 0.00000 -0.02911 -0.02890 -3.13887 D35 1.22589 0.00947 0.00000 0.02699 0.02669 1.25258 D36 -1.93862 0.01212 0.00000 0.00702 0.00681 -1.93180 D37 -2.18740 0.03795 0.00000 0.01052 0.01043 -2.17697 D38 2.13195 0.03572 0.00000 0.01062 0.01052 2.14248 D39 -0.04720 0.03527 0.00000 -0.00264 -0.00259 -0.04979 D40 0.98635 -0.00019 0.00000 -0.00822 -0.00820 0.97815 D41 -0.97748 -0.00242 0.00000 -0.00812 -0.00810 -0.98559 D42 3.12655 -0.00288 0.00000 -0.02138 -0.02121 3.10533 D43 3.02885 -0.02582 0.00000 -0.01055 -0.01018 3.01867 D44 1.06502 -0.02805 0.00000 -0.01044 -0.01009 1.05493 D45 -1.11414 -0.02850 0.00000 -0.02370 -0.02320 -1.13733 D46 -1.08726 0.01045 0.00000 -0.00412 -0.00439 -1.09165 D47 3.08038 -0.00177 0.00000 0.02507 0.02510 3.10548 D48 0.93743 0.01079 0.00000 0.01227 0.01196 0.94939 D49 -3.10218 0.00227 0.00000 -0.01279 -0.01295 -3.11512 D50 1.06546 -0.00995 0.00000 0.01640 0.01654 1.08200 D51 -1.07748 0.00261 0.00000 0.00360 0.00340 -1.07409 D52 1.15320 0.01089 0.00000 -0.03012 -0.03001 1.12320 D53 -0.96234 -0.00133 0.00000 -0.00094 -0.00052 -0.96286 D54 -3.10529 0.01123 0.00000 -0.01373 -0.01366 -3.11895 D55 -1.80998 -0.02665 0.00000 0.07487 0.07459 -1.73539 D56 0.01491 -0.00229 0.00000 -0.00223 -0.00213 0.01279 D57 -2.11636 0.00226 0.00000 0.02047 0.02051 -2.09586 D58 2.16875 0.00658 0.00000 0.01814 0.01825 2.18700 D59 2.13881 -0.00490 0.00000 -0.01561 -0.01551 2.12330 D60 0.00753 -0.00035 0.00000 0.00710 0.00713 0.01466 D61 -1.99054 0.00397 0.00000 0.00476 0.00486 -1.98567 D62 -2.14644 -0.00847 0.00000 -0.01367 -0.01357 -2.16001 D63 2.00547 -0.00392 0.00000 0.00903 0.00906 2.01453 D64 0.00740 0.00041 0.00000 0.00670 0.00680 0.01420 D65 -0.01371 0.00099 0.00000 -0.01187 -0.01203 -0.02574 D66 -3.12666 0.00106 0.00000 -0.00692 -0.00760 -3.13427 D67 0.01323 -0.00021 0.00000 0.00428 0.00447 0.01769 D68 -3.14132 0.00079 0.00000 -0.02717 -0.02681 3.11506 D69 -0.03295 0.00196 0.00000 0.02078 0.02064 -0.01231 D70 -1.22983 -0.00240 0.00000 0.02207 0.02223 -1.20760 D71 1.93430 0.01831 0.00000 0.01225 0.01198 1.94627 D72 1.16205 0.00244 0.00000 0.08873 0.08718 1.24924 D73 -0.03482 -0.00191 0.00000 0.09002 0.08877 0.05395 D74 3.12930 0.01879 0.00000 0.08021 0.07852 -3.07536 D75 -1.96792 -0.01498 0.00000 -0.00463 -0.00461 -1.97253 D76 3.11839 -0.01934 0.00000 -0.00333 -0.00302 3.11537 D77 -0.00068 0.00137 0.00000 -0.01315 -0.01327 -0.01394 D78 -0.52651 -0.01771 0.00000 -0.06531 -0.06507 -0.59158 D79 2.60199 0.00183 0.00000 0.03969 0.03993 2.64192 D80 -2.11449 0.02657 0.00000 -0.00389 -0.00440 -2.11890 D81 0.99523 0.02624 0.00000 -0.00942 -0.00935 0.98588 D82 0.00887 -0.00158 0.00000 0.01599 0.01614 0.02501 D83 3.11859 -0.00190 0.00000 0.01046 0.01119 3.12979 D84 -3.12199 -0.01756 0.00000 -0.06989 -0.07188 3.08932 D85 -0.01226 -0.01789 0.00000 -0.07542 -0.07683 -0.08908 D86 2.02969 -0.01622 0.00000 -0.02636 -0.02681 2.00288 D87 -1.09769 -0.01727 0.00000 0.00841 0.00842 -1.08927 D88 -0.00779 -0.00072 0.00000 0.00596 0.00591 -0.00188 D89 -3.13517 -0.00178 0.00000 0.04073 0.04114 -3.09403 D90 -3.12855 0.01840 0.00000 -0.00283 -0.00341 -3.13196 D91 0.02726 0.01734 0.00000 0.03194 0.03182 0.05908 Item Value Threshold Converged? Maximum Force 0.173148 0.000450 NO RMS Force 0.025920 0.000300 NO Maximum Displacement 0.165654 0.001800 NO RMS Displacement 0.036840 0.001200 NO Predicted change in Energy=-5.133998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254441 1.629646 -0.203437 2 6 0 -1.033395 1.436171 -0.174442 3 6 0 0.846315 -0.765880 -0.188049 4 6 0 1.241577 0.483846 -0.210527 5 1 0 0.664452 2.637961 -0.190332 6 1 0 -1.749584 2.252274 -0.152586 7 1 0 1.562642 -1.584407 -0.164126 8 1 0 2.300886 0.731738 -0.195081 9 6 0 -0.606986 -1.133602 -0.212041 10 1 0 -0.793575 -1.770926 0.663297 11 1 0 -0.788661 -1.786305 -1.074099 12 6 0 -1.621411 0.061979 -0.195300 13 1 0 -2.257822 -0.025851 0.696368 14 1 0 -2.317970 -0.002222 -1.040563 15 8 0 1.655295 1.954889 -2.655376 16 6 0 0.428606 0.075674 -2.077104 17 6 0 -0.414485 1.085601 -2.100459 18 1 0 0.195210 -0.964545 -1.900253 19 1 0 -1.473106 1.071029 -1.905042 20 6 0 1.769794 0.574338 -2.446717 21 8 0 2.818392 -0.001696 -2.537886 22 6 0 0.314737 2.313193 -2.466050 23 8 0 -0.060903 3.449005 -2.557652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.302610 0.000000 3 C 2.467610 2.895259 0.000000 4 C 1.512398 2.466521 1.310936 0.000000 5 H 1.088568 2.080201 3.408697 2.230178 0.000000 6 H 2.099134 1.086015 3.981106 3.475304 2.444943 7 H 3.470314 3.982890 1.087973 2.093539 4.316924 8 H 2.234781 3.407944 2.087746 1.088036 2.512295 9 C 2.894421 2.605182 1.499292 2.456283 3.980165 10 H 3.662438 3.323371 2.103365 3.160602 4.721526 11 H 3.676254 3.354644 2.121202 3.165630 4.739907 12 C 2.444681 1.494859 2.602897 2.893943 3.443963 13 H 3.140347 2.096435 3.311419 3.650759 4.052383 14 H 3.159284 2.114066 3.364915 3.687221 4.072874 15 O 2.842566 3.695017 3.760949 2.883127 2.743137 16 C 2.440449 2.758354 2.109791 2.076448 3.190744 17 C 2.083781 2.053166 2.945320 2.583892 2.687474 18 H 3.100407 3.201770 1.842565 2.459247 4.015229 19 H 2.488359 1.822539 3.420820 3.253563 3.156685 20 C 2.905560 3.709967 2.783986 2.299510 3.251399 21 O 3.832072 4.742319 3.161455 2.852840 4.137422 22 C 2.364380 2.799659 3.866853 3.048431 2.325224 23 O 2.991962 3.267557 4.919687 3.999703 2.605405 6 7 8 9 10 6 H 0.000000 7 H 5.068639 0.000000 8 H 4.326678 2.431150 0.000000 9 C 3.573965 2.216486 3.454779 0.000000 10 H 4.214945 2.504232 4.071342 1.098733 0.000000 11 H 4.252374 2.529316 4.081484 1.096436 1.737472 12 C 2.194458 3.584656 3.979069 1.568042 2.186788 13 H 2.483723 4.214913 4.706425 2.185767 2.278245 14 H 2.488840 4.281426 4.752617 2.212224 2.890542 15 O 4.236224 4.329149 2.822399 4.541649 5.558080 16 C 3.631235 2.775138 2.734568 2.452194 3.523273 17 C 2.633975 3.845434 3.336004 2.920281 3.992719 18 H 4.145418 2.295264 3.196694 1.876742 2.863519 19 H 2.131403 4.392938 4.157174 2.911497 3.890352 20 C 4.523774 3.148541 2.318770 3.682379 4.662972 21 O 5.624628 3.117148 2.508879 4.292316 5.140433 22 C 3.101168 4.695467 3.406330 4.220252 5.263193 23 O 3.173034 5.805179 4.306196 5.176909 6.177297 11 12 13 14 15 11 H 0.000000 12 C 2.209506 0.000000 13 H 2.896927 1.099001 0.000000 14 H 2.350077 1.097172 1.738133 0.000000 15 O 4.740242 4.513523 5.519964 4.714313 0.000000 16 C 2.440230 2.782794 3.862556 2.936693 2.317459 17 C 3.072665 2.476713 3.529229 2.435158 2.312485 18 H 1.525065 2.694575 3.693366 2.825103 3.350396 19 H 3.053407 1.990828 2.930231 1.616474 3.336331 20 C 3.741979 4.102641 5.144015 4.361136 1.400918 21 O 4.282328 5.020320 6.019046 5.350158 2.279216 22 C 4.467762 3.738040 4.700007 3.784747 1.400472 23 O 5.489903 4.414503 5.243064 4.393960 2.277558 16 17 18 19 20 16 C 0.000000 17 C 1.315789 0.000000 18 H 1.080649 2.148234 0.000000 19 H 2.153334 1.076605 2.631894 0.000000 20 C 1.477859 2.269881 2.268501 3.325134 0.000000 21 O 2.435032 3.438757 2.866135 4.468578 1.199868 22 C 2.273926 1.473908 3.328359 2.248129 2.267418 23 O 3.442370 2.433048 4.469585 2.841652 3.409908 21 22 23 21 O 0.000000 22 C 3.410595 0.000000 23 O 4.494226 1.199819 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354383 -0.729325 1.167148 2 6 0 1.145482 -1.515805 0.494537 3 6 0 1.447598 1.363297 0.449573 4 6 0 0.506929 0.775239 1.148059 5 1 0 -0.431518 -1.140575 1.798188 6 1 0 1.054198 -2.597786 0.514860 7 1 0 1.569222 2.444359 0.463604 8 1 0 -0.170280 1.357931 1.769091 9 6 0 2.390907 0.583320 -0.416268 10 1 0 3.410327 0.842796 -0.098986 11 1 0 2.315813 0.959836 -1.443287 12 6 0 2.229652 -0.976025 -0.381715 13 1 0 3.172010 -1.422019 -0.034075 14 1 0 2.088582 -1.378679 -1.392534 15 8 0 -2.106293 0.189329 0.080258 16 6 0 -0.022398 0.589795 -0.851206 17 6 0 -0.189459 -0.715328 -0.844365 18 1 0 0.811732 1.138188 -1.265084 19 1 0 0.485907 -1.472743 -1.203920 20 6 0 -1.233419 1.221667 -0.287085 21 8 0 -1.495601 2.377694 -0.101224 22 6 0 -1.506056 -1.029147 -0.260846 23 8 0 -2.029069 -2.084203 -0.030891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3299477 1.0062971 0.6893176 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 853.3918379717 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= 215 RedAO= T EigKep= 5.40D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 -0.002255 -0.007700 -0.017641 Ang= -2.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.487376286 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0065 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 0.082866833 0.007889549 0.083474879 2 6 -0.040577223 -0.007697942 0.044184963 3 6 -0.011394282 -0.030950153 0.040253130 4 6 0.007788495 0.072662654 0.073459301 5 1 0.000051838 -0.003886394 0.004392429 6 1 0.001872377 0.003246242 -0.001589807 7 1 0.000418431 0.000311741 -0.004087775 8 1 -0.004287712 0.000459353 0.003653299 9 6 -0.018897734 -0.014757464 0.033859762 10 1 -0.002066369 0.000627525 0.001539324 11 1 -0.007596749 -0.004415538 0.008549795 12 6 -0.015841951 -0.019077454 0.028414631 13 1 0.000857898 -0.002586958 0.000719835 14 1 -0.002758807 -0.007538022 0.007118594 15 8 0.001665579 0.001880738 0.000953879 16 6 0.023308288 -0.041431522 -0.109040010 17 6 -0.029437766 0.027834904 -0.087194682 18 1 0.013773569 0.015369544 -0.042652172 19 1 0.008471208 0.009413433 -0.037810538 20 6 -0.011329996 -0.006844262 -0.023355046 21 8 0.007562533 -0.001520323 -0.004569139 22 6 -0.003103234 -0.004454250 -0.016643565 23 8 -0.001345228 0.005464598 -0.003631087 ------------------------------------------------------------------- Cartesian Forces: Max 0.109040010 RMS 0.030195675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147445622 RMS 0.022054241 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02520 -0.01428 -0.00251 -0.00047 0.00761 Eigenvalues --- 0.00838 0.01011 0.01310 0.01590 0.01727 Eigenvalues --- 0.01853 0.02321 0.02580 0.02809 0.03155 Eigenvalues --- 0.03456 0.03615 0.03893 0.04398 0.04539 Eigenvalues --- 0.04787 0.05298 0.05775 0.06797 0.08245 Eigenvalues --- 0.08400 0.08766 0.09306 0.09627 0.11335 Eigenvalues --- 0.11867 0.12037 0.12380 0.14779 0.15140 Eigenvalues --- 0.16779 0.19193 0.20674 0.22269 0.23422 Eigenvalues --- 0.24888 0.25213 0.25629 0.27971 0.29027 Eigenvalues --- 0.29959 0.31482 0.31736 0.32068 0.32903 Eigenvalues --- 0.33127 0.34097 0.35711 0.35873 0.35917 Eigenvalues --- 0.36743 0.42134 0.46497 0.51525 0.54509 Eigenvalues --- 0.61026 0.93177 0.942091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D70 D55 1 0.38249 0.25850 -0.19984 0.19384 -0.19223 D76 D2 D33 D90 D13 1 0.18580 -0.18417 0.18209 -0.17767 0.17546 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05064 -0.05064 0.01025 -0.02520 2 R2 -0.08067 0.08067 -0.00097 -0.01428 3 R3 -0.00070 0.00070 -0.00126 -0.00251 4 R4 0.00089 -0.00089 -0.00016 -0.00047 5 R5 0.02239 -0.02239 -0.00373 0.00761 6 R6 -0.25850 0.25850 -0.00123 0.00838 7 R7 0.05001 -0.05001 0.00053 0.01011 8 R8 0.00148 -0.00148 0.00175 0.01310 9 R9 0.01113 -0.01113 0.00150 0.01590 10 R10 -0.38249 0.38249 0.00058 0.01727 11 R11 -0.00056 0.00056 0.00098 0.01853 12 R12 0.11390 -0.11390 -0.00553 0.02321 13 R13 -0.00147 0.00147 0.00148 0.02580 14 R14 -0.00002 0.00002 -0.00066 0.02809 15 R15 -0.00622 0.00622 0.00096 0.03155 16 R16 -0.00155 0.00155 0.00218 0.03456 17 R17 -0.00022 0.00022 0.00201 0.03615 18 R18 0.00807 -0.00807 -0.00158 0.03893 19 R19 0.00750 -0.00750 -0.00240 0.04398 20 R20 0.08566 -0.08566 -0.00230 0.04539 21 R21 -0.01087 0.01087 0.00290 0.04787 22 R22 0.00962 -0.00962 0.00013 0.05298 23 R23 0.00595 -0.00595 0.01290 0.05775 24 R24 0.00941 -0.00941 0.00964 0.06797 25 R25 -0.00064 0.00064 -0.00086 0.08245 26 R26 -0.00063 0.00063 0.00160 0.08400 27 A1 -0.00122 0.00122 0.00636 0.08766 28 A2 -0.00814 0.00814 0.00523 0.09306 29 A3 0.00962 -0.00962 0.01962 0.09627 30 A4 -0.00788 0.00788 -0.00190 0.11335 31 A5 0.00853 -0.00853 -0.00077 0.11867 32 A6 0.06584 -0.06584 -0.00939 0.12037 33 A7 0.00219 -0.00219 -0.01122 0.12380 34 A8 0.04310 -0.04310 0.00334 0.14779 35 A9 0.03108 -0.03108 0.00276 0.15140 36 A10 -0.00279 0.00279 0.01228 0.16779 37 A11 0.01701 -0.01701 -0.00783 0.19193 38 A12 0.10477 -0.10477 0.01140 0.20674 39 A13 -0.01230 0.01230 -0.00969 0.22269 40 A14 -0.02774 0.02774 -0.02527 0.23422 41 A15 0.05438 -0.05438 0.00552 0.24888 42 A16 0.00180 -0.00180 -0.02181 0.25213 43 A17 0.00798 -0.00798 0.00382 0.25629 44 A18 -0.00931 0.00931 -0.00427 0.27971 45 A19 -0.00098 0.00098 0.00745 0.29027 46 A20 0.00096 -0.00096 0.00641 0.29959 47 A21 0.00280 -0.00280 -0.00020 0.31482 48 A22 -0.01177 0.01177 0.00088 0.31736 49 A23 0.00811 -0.00811 -0.01791 0.32068 50 A24 0.01022 -0.01022 -0.00242 0.32903 51 A25 -0.00791 0.00791 -0.00448 0.33127 52 A26 -0.00195 0.00195 0.00482 0.34097 53 A27 0.00185 -0.00185 0.00854 0.35711 54 A28 -0.00345 0.00345 0.00051 0.35873 55 A29 0.00630 -0.00630 -0.00217 0.35917 56 A30 -0.01056 0.01056 0.00434 0.36743 57 A31 0.00971 -0.00971 -0.07690 0.42134 58 A32 0.01881 -0.01881 -0.00976 0.46497 59 A33 -0.01489 0.01489 0.09595 0.51525 60 A34 0.15190 -0.15190 -0.00841 0.54509 61 A35 0.00633 -0.00633 0.04236 0.61026 62 A36 -0.02290 0.02290 0.00290 0.93177 63 A37 -0.01103 0.01103 0.00962 0.94209 64 A38 0.02126 -0.02126 0.000001000.00000 65 A39 0.05189 -0.05189 0.000001000.00000 66 A40 0.10383 -0.10383 0.000001000.00000 67 A41 -0.00159 0.00159 0.000001000.00000 68 A42 0.01078 -0.01078 0.000001000.00000 69 A43 -0.00785 0.00785 0.000001000.00000 70 A44 -0.00500 0.00500 0.000001000.00000 71 A45 -0.06688 0.06688 0.000001000.00000 72 A46 0.00104 -0.00104 0.000001000.00000 73 A47 0.00132 -0.00132 0.000001000.00000 74 A48 -0.00210 0.00210 0.000001000.00000 75 A49 -0.00077 0.00077 0.000001000.00000 76 A50 0.00251 -0.00251 0.000001000.00000 77 A51 -0.00152 0.00152 0.000001000.00000 78 D1 0.00987 -0.00987 0.000001000.00000 79 D2 0.18417 -0.18417 0.000001000.00000 80 D3 0.10155 -0.10155 0.000001000.00000 81 D4 0.00087 -0.00087 0.000001000.00000 82 D5 0.17517 -0.17517 0.000001000.00000 83 D6 0.09255 -0.09255 0.000001000.00000 84 D7 -0.00039 0.00039 0.000001000.00000 85 D8 -0.01314 0.01314 0.000001000.00000 86 D9 0.00797 -0.00797 0.000001000.00000 87 D10 -0.00477 0.00477 0.000001000.00000 88 D11 0.14427 -0.14427 0.000001000.00000 89 D12 -0.02025 0.02025 0.000001000.00000 90 D13 -0.17546 0.17546 0.000001000.00000 91 D14 -0.16714 0.16714 0.000001000.00000 92 D15 -0.15667 0.15667 0.000001000.00000 93 D16 -0.01305 0.01305 0.000001000.00000 94 D17 -0.00473 0.00473 0.000001000.00000 95 D18 0.00574 -0.00574 0.000001000.00000 96 D19 -0.07676 0.07676 0.000001000.00000 97 D20 -0.06844 0.06844 0.000001000.00000 98 D21 -0.05797 0.05797 0.000001000.00000 99 D22 0.01012 -0.01012 0.000001000.00000 100 D23 0.00439 -0.00439 0.000001000.00000 101 D24 -0.00248 0.00248 0.000001000.00000 102 D25 0.01188 -0.01188 0.000001000.00000 103 D26 0.00615 -0.00615 0.000001000.00000 104 D27 -0.00072 0.00072 0.000001000.00000 105 D28 0.03157 -0.03157 0.000001000.00000 106 D29 0.02583 -0.02583 0.000001000.00000 107 D30 0.01896 -0.01896 0.000001000.00000 108 D31 -0.01507 0.01507 0.000001000.00000 109 D32 -0.00151 0.00151 0.000001000.00000 110 D33 -0.18209 0.18209 0.000001000.00000 111 D34 -0.16853 0.16853 0.000001000.00000 112 D35 -0.03686 0.03686 0.000001000.00000 113 D36 -0.02331 0.02331 0.000001000.00000 114 D37 0.16541 -0.16541 0.000001000.00000 115 D38 0.15424 -0.15424 0.000001000.00000 116 D39 0.17156 -0.17156 0.000001000.00000 117 D40 0.00512 -0.00512 0.000001000.00000 118 D41 -0.00605 0.00605 0.000001000.00000 119 D42 0.01127 -0.01127 0.000001000.00000 120 D43 0.00015 -0.00015 0.000001000.00000 121 D44 -0.01102 0.01102 0.000001000.00000 122 D45 0.00630 -0.00630 0.000001000.00000 123 D46 0.05783 -0.05783 0.000001000.00000 124 D47 0.03977 -0.03977 0.000001000.00000 125 D48 0.04180 -0.04180 0.000001000.00000 126 D49 0.01623 -0.01623 0.000001000.00000 127 D50 -0.00183 0.00183 0.000001000.00000 128 D51 0.00020 -0.00020 0.000001000.00000 129 D52 0.00611 -0.00611 0.000001000.00000 130 D53 -0.01195 0.01195 0.000001000.00000 131 D54 -0.00992 0.00992 0.000001000.00000 132 D55 0.19223 -0.19223 0.000001000.00000 133 D56 0.00214 -0.00214 0.000001000.00000 134 D57 -0.00387 0.00387 0.000001000.00000 135 D58 -0.01339 0.01339 0.000001000.00000 136 D59 0.00318 -0.00318 0.000001000.00000 137 D60 -0.00283 0.00283 0.000001000.00000 138 D61 -0.01235 0.01235 0.000001000.00000 139 D62 0.01445 -0.01445 0.000001000.00000 140 D63 0.00844 -0.00844 0.000001000.00000 141 D64 -0.00108 0.00108 0.000001000.00000 142 D65 0.00586 -0.00586 0.000001000.00000 143 D66 -0.00145 0.00145 0.000001000.00000 144 D67 -0.00373 0.00373 0.000001000.00000 145 D68 0.00091 -0.00091 0.000001000.00000 146 D69 -0.02443 0.02443 0.000001000.00000 147 D70 -0.19384 0.19384 0.000001000.00000 148 D71 -0.00391 0.00391 0.000001000.00000 149 D72 0.15494 -0.15494 0.000001000.00000 150 D73 -0.01447 0.01447 0.000001000.00000 151 D74 0.17546 -0.17546 0.000001000.00000 152 D75 -0.01640 0.01640 0.000001000.00000 153 D76 -0.18580 0.18580 0.000001000.00000 154 D77 0.00412 -0.00412 0.000001000.00000 155 D78 0.00163 -0.00163 0.000001000.00000 156 D79 0.19984 -0.19984 0.000001000.00000 157 D80 0.01185 -0.01185 0.000001000.00000 158 D81 0.02008 -0.02008 0.000001000.00000 159 D82 -0.00664 0.00664 0.000001000.00000 160 D83 0.00160 -0.00160 0.000001000.00000 161 D84 -0.17421 0.17421 0.000001000.00000 162 D85 -0.16598 0.16598 0.000001000.00000 163 D86 0.05487 -0.05487 0.000001000.00000 164 D87 0.04954 -0.04954 0.000001000.00000 165 D88 -0.00025 0.00025 0.000001000.00000 166 D89 -0.00559 0.00559 0.000001000.00000 167 D90 0.17767 -0.17767 0.000001000.00000 168 D91 0.17234 -0.17234 0.000001000.00000 RFO step: Lambda0=3.644987585D-03 Lambda=-4.77160560D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.04798662 RMS(Int)= 0.00151168 Iteration 2 RMS(Cart)= 0.00121602 RMS(Int)= 0.00076785 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00076785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46158 0.05547 0.00000 0.02463 0.02377 2.48534 R2 2.85802 -0.04208 0.00000 -0.07035 -0.07084 2.78718 R3 2.05710 -0.00352 0.00000 -0.00088 -0.00088 2.05622 R4 2.05227 -0.01769 0.00000 -0.00498 -0.00409 2.04818 R5 2.82487 0.02896 0.00000 -0.00693 -0.00675 2.81813 R6 3.87992 0.13881 0.00000 0.14706 0.14865 4.02857 R7 2.47731 0.05008 0.00000 0.04965 0.04995 2.52726 R8 2.05597 -0.00005 0.00000 -0.00052 -0.00052 2.05546 R9 2.83325 0.02283 0.00000 0.02023 0.02121 2.85446 R10 3.98693 0.14745 0.00000 -0.08766 -0.08810 3.89883 R11 2.05609 -0.00402 0.00000 -0.00193 -0.00193 2.05416 R12 7.83370 0.02439 0.00000 0.15814 0.15690 7.99060 R13 2.07630 0.00122 0.00000 -0.00277 -0.00277 2.07353 R14 2.07196 -0.00284 0.00000 -0.00167 -0.00167 2.07030 R15 2.96317 -0.01474 0.00000 -0.01253 -0.01115 2.95201 R16 2.07681 0.00030 0.00000 0.00067 0.00067 2.07748 R17 2.07336 -0.00330 0.00000 0.00084 0.00084 2.07419 R18 2.64735 0.00756 0.00000 -0.01987 -0.02008 2.62727 R19 2.64651 0.00613 0.00000 0.02482 0.02479 2.67129 R20 2.48648 0.03668 0.00000 0.03801 0.03821 2.52469 R21 2.04213 -0.03115 0.00000 -0.00520 -0.00586 2.03627 R22 2.79275 0.00008 0.00000 0.02240 0.02230 2.81505 R23 2.03449 -0.01532 0.00000 -0.01280 -0.01280 2.02169 R24 2.78528 0.00138 0.00000 -0.02131 -0.02112 2.76416 R25 2.26742 0.00769 0.00000 -0.00043 -0.00043 2.26700 R26 2.26733 0.00586 0.00000 0.00051 0.00051 2.26784 A1 2.13279 -0.01505 0.00000 0.00533 0.00456 2.13735 A2 2.10562 0.00892 0.00000 -0.00166 -0.00163 2.10399 A3 2.04426 0.00627 0.00000 -0.00246 -0.00242 2.04183 A4 2.14221 -0.00693 0.00000 -0.00183 -0.00282 2.13939 A5 2.12366 0.02022 0.00000 0.00761 0.00635 2.13001 A6 1.27287 0.04455 0.00000 0.02751 0.02685 1.29972 A7 2.01715 -0.01279 0.00000 -0.00598 -0.00381 2.01334 A8 1.92408 -0.02337 0.00000 -0.04490 -0.04534 1.87874 A9 1.51930 0.00704 0.00000 0.00661 0.00695 1.52625 A10 2.11656 -0.01332 0.00000 -0.00516 -0.00486 2.11170 A11 2.12445 0.02328 0.00000 -0.00285 -0.00602 2.11843 A12 1.22822 0.04320 0.00000 0.05862 0.05893 1.28715 A13 2.04209 -0.00959 0.00000 0.00884 0.00960 2.05169 A14 2.03772 -0.02271 0.00000 -0.05008 -0.05063 1.98708 A15 1.46217 0.01081 0.00000 0.03893 0.04025 1.50242 A16 2.12393 -0.00887 0.00000 -0.00001 0.00047 2.12439 A17 2.05193 0.00324 0.00000 0.00856 0.00795 2.05988 A18 2.10657 0.00576 0.00000 -0.00705 -0.00766 2.09891 A19 0.44873 0.02209 0.00000 0.04517 0.04562 0.49435 A20 1.86934 0.00329 0.00000 0.00544 0.00580 1.87514 A21 1.89568 0.00993 0.00000 0.00922 0.00885 1.90453 A22 2.02630 -0.01112 0.00000 -0.00559 -0.00579 2.02052 A23 1.82651 -0.00397 0.00000 0.00379 0.00373 1.83024 A24 1.90065 0.00255 0.00000 0.00499 0.00480 1.90544 A25 1.93381 -0.00001 0.00000 -0.01617 -0.01582 1.91799 A26 2.03375 -0.00642 0.00000 0.00009 -0.00104 2.03271 A27 1.86495 0.00081 0.00000 0.00074 0.00070 1.86565 A28 1.89049 0.01010 0.00000 0.00016 0.00083 1.89132 A29 1.89901 0.00031 0.00000 0.01356 0.01421 1.91323 A30 1.93679 -0.00195 0.00000 -0.00685 -0.00685 1.92995 A31 1.82631 -0.00249 0.00000 -0.00836 -0.00849 1.81783 A32 1.88623 0.00895 0.00000 0.00804 0.00805 1.89428 A33 2.03634 -0.03089 0.00000 -0.00620 -0.00751 2.02883 A34 1.06131 0.01623 0.00000 0.04499 0.04564 1.10695 A35 1.75061 0.02657 0.00000 0.02093 0.02118 1.77180 A36 2.21849 -0.00609 0.00000 -0.00409 -0.00464 2.21385 A37 1.89449 -0.00269 0.00000 -0.00052 -0.00018 1.89431 A38 2.16727 0.00776 0.00000 -0.00091 -0.00324 2.16403 A39 1.88342 -0.01925 0.00000 -0.01222 -0.01325 1.87017 A40 1.08788 0.01258 0.00000 0.03348 0.03374 1.12162 A41 1.81276 0.02050 0.00000 -0.02740 -0.02679 1.78596 A42 2.23500 0.00132 0.00000 -0.01639 -0.01632 2.21868 A43 1.90357 -0.00191 0.00000 -0.00778 -0.00835 1.89522 A44 2.14455 0.00041 0.00000 0.02426 0.02473 2.16928 A45 0.95618 0.01982 0.00000 -0.04033 -0.04165 0.91453 A46 1.87088 -0.00181 0.00000 -0.00554 -0.00567 1.86520 A47 2.13319 -0.00281 0.00000 0.01197 0.01195 2.14514 A48 2.27854 0.00463 0.00000 -0.00580 -0.00581 2.27272 A49 1.86924 -0.00252 0.00000 0.00569 0.00604 1.87528 A50 2.13124 -0.00009 0.00000 -0.01565 -0.01585 2.11539 A51 2.28166 0.00269 0.00000 0.00948 0.00928 2.29094 D1 3.12350 -0.00088 0.00000 0.06305 0.06300 -3.09669 D2 -0.03862 0.02963 0.00000 0.05014 0.05003 0.01141 D3 -1.35389 -0.00161 0.00000 0.02565 0.02501 -1.32889 D4 0.01757 -0.00582 0.00000 0.02156 0.02166 0.03923 D5 3.13864 0.02468 0.00000 0.00865 0.00869 -3.13585 D6 1.82337 -0.00656 0.00000 -0.01585 -0.01633 1.80704 D7 0.00031 -0.00094 0.00000 0.05156 0.05179 0.05210 D8 -3.09978 -0.00441 0.00000 0.01033 0.01006 -3.08972 D9 3.10742 0.00391 0.00000 0.09168 0.09175 -3.08401 D10 0.00734 0.00044 0.00000 0.05045 0.05002 0.05736 D11 1.93310 0.01420 0.00000 -0.07690 -0.07453 1.85856 D12 -1.18913 -0.01494 0.00000 -0.06487 -0.06248 -1.25162 D13 0.02981 -0.02650 0.00000 -0.09499 -0.09532 -0.06552 D14 2.15645 -0.02975 0.00000 -0.07671 -0.07693 2.07952 D15 -2.16780 -0.02756 0.00000 -0.08589 -0.08596 -2.25376 D16 -3.13093 0.00198 0.00000 -0.10700 -0.10741 3.04485 D17 -1.00429 -0.00127 0.00000 -0.08871 -0.08902 -1.09330 D18 0.95465 0.00092 0.00000 -0.09790 -0.09805 0.85660 D19 1.21384 0.02624 0.00000 -0.05937 -0.05984 1.15400 D20 -2.94271 0.02299 0.00000 -0.04109 -0.04145 -2.98415 D21 -0.98377 0.02518 0.00000 -0.05028 -0.05049 -1.03425 D22 1.07990 -0.00093 0.00000 -0.04499 -0.04519 1.03471 D23 -3.03567 0.00898 0.00000 -0.05729 -0.05681 -3.09248 D24 -0.93913 -0.00028 0.00000 -0.01784 -0.01824 -0.95737 D25 -3.12069 0.00616 0.00000 -0.03356 -0.03565 3.12685 D26 -0.95307 0.01607 0.00000 -0.04586 -0.04727 -1.00034 D27 1.14347 0.00681 0.00000 -0.00641 -0.00870 1.13477 D28 -1.09240 -0.00775 0.00000 -0.04300 -0.04238 -1.13478 D29 1.07522 0.00216 0.00000 -0.05530 -0.05400 1.02121 D30 -3.11143 -0.00710 0.00000 -0.01585 -0.01543 -3.12686 D31 -3.11018 0.00284 0.00000 -0.02573 -0.02620 -3.13638 D32 -0.01138 0.00635 0.00000 0.01715 0.01683 0.00545 D33 0.04552 -0.02919 0.00000 -0.09786 -0.09788 -0.05236 D34 -3.13887 -0.02568 0.00000 -0.05499 -0.05485 3.08946 D35 1.25258 0.00524 0.00000 0.00231 0.00166 1.25424 D36 -1.93180 0.00875 0.00000 0.04519 0.04469 -1.88712 D37 -2.17697 0.03052 0.00000 0.03892 0.03863 -2.13834 D38 2.14248 0.02880 0.00000 0.02750 0.02712 2.16960 D39 -0.04979 0.02893 0.00000 0.04584 0.04543 -0.00435 D40 0.97815 -0.00016 0.00000 -0.03018 -0.03057 0.94758 D41 -0.98559 -0.00188 0.00000 -0.04159 -0.04208 -1.02766 D42 3.10533 -0.00175 0.00000 -0.02325 -0.02377 3.08157 D43 3.01867 -0.02157 0.00000 -0.06550 -0.06527 2.95340 D44 1.05493 -0.02329 0.00000 -0.07691 -0.07677 0.97816 D45 -1.13733 -0.02316 0.00000 -0.05857 -0.05846 -1.19580 D46 -1.09165 0.00614 0.00000 -0.01239 -0.01435 -1.10600 D47 3.10548 -0.00198 0.00000 -0.02154 -0.02375 3.08173 D48 0.94939 0.00612 0.00000 -0.00214 -0.00416 0.94523 D49 -3.11512 0.00103 0.00000 -0.03683 -0.03691 3.13115 D50 1.08200 -0.00709 0.00000 -0.04598 -0.04630 1.03570 D51 -1.07409 0.00101 0.00000 -0.02658 -0.02672 -1.10080 D52 1.12320 0.00942 0.00000 -0.05987 -0.05970 1.06350 D53 -0.96286 0.00129 0.00000 -0.06902 -0.06909 -1.03195 D54 -3.11895 0.00940 0.00000 -0.04961 -0.04951 3.11473 D55 -1.73539 -0.02358 0.00000 -0.02998 -0.02822 -1.76361 D56 0.01279 -0.00210 0.00000 0.04849 0.04802 0.06081 D57 -2.09586 0.00105 0.00000 0.03682 0.03656 -2.05929 D58 2.18700 0.00494 0.00000 0.04282 0.04242 2.22941 D59 2.12330 -0.00351 0.00000 0.05562 0.05533 2.17863 D60 0.01466 -0.00036 0.00000 0.04395 0.04387 0.05853 D61 -1.98567 0.00353 0.00000 0.04995 0.04973 -1.93595 D62 -2.16001 -0.00683 0.00000 0.05415 0.05383 -2.10618 D63 2.01453 -0.00368 0.00000 0.04248 0.04238 2.05691 D64 0.01420 0.00021 0.00000 0.04848 0.04823 0.06243 D65 -0.02574 0.00058 0.00000 -0.00355 -0.00326 -0.02900 D66 -3.13427 0.00047 0.00000 -0.02128 -0.02103 3.12789 D67 0.01769 -0.00039 0.00000 0.00248 0.00225 0.01995 D68 3.11506 0.00139 0.00000 -0.00727 -0.00737 3.10768 D69 -0.01231 0.00118 0.00000 0.06222 0.06150 0.04919 D70 -1.20760 -0.00110 0.00000 0.02904 0.02899 -1.17860 D71 1.94627 0.01442 0.00000 0.02028 0.02015 1.96642 D72 1.24924 0.00073 0.00000 0.11498 0.11404 1.36328 D73 0.05395 -0.00155 0.00000 0.08180 0.08154 0.13549 D74 -3.07536 0.01397 0.00000 0.07304 0.07269 -3.00267 D75 -1.97253 -0.01277 0.00000 0.03982 0.03932 -1.93321 D76 3.11537 -0.01505 0.00000 0.00664 0.00682 3.12219 D77 -0.01394 0.00047 0.00000 -0.00211 -0.00203 -0.01597 D78 -0.59158 -0.01404 0.00000 -0.05154 -0.05024 -0.64183 D79 2.64192 0.00202 0.00000 0.03463 0.03520 2.67711 D80 -2.11890 0.02183 0.00000 0.00009 0.00095 -2.11795 D81 0.98588 0.02174 0.00000 0.02029 0.02095 1.00683 D82 0.02501 -0.00084 0.00000 0.00361 0.00338 0.02838 D83 3.12979 -0.00093 0.00000 0.02381 0.02337 -3.13003 D84 3.08932 -0.01461 0.00000 -0.06902 -0.06881 3.02051 D85 -0.08908 -0.01470 0.00000 -0.04882 -0.04881 -0.13790 D86 2.00288 -0.01272 0.00000 -0.03085 -0.03101 1.97187 D87 -1.08927 -0.01459 0.00000 -0.01906 -0.01916 -1.10843 D88 -0.00188 -0.00004 0.00000 0.00004 0.00015 -0.00172 D89 -3.09403 -0.00192 0.00000 0.01184 0.01200 -3.08202 D90 -3.13196 0.01450 0.00000 -0.00784 -0.00805 -3.14001 D91 0.05908 0.01263 0.00000 0.00396 0.00380 0.06288 Item Value Threshold Converged? Maximum Force 0.147446 0.000450 NO RMS Force 0.022054 0.000300 NO Maximum Displacement 0.193543 0.001800 NO RMS Displacement 0.048173 0.001200 NO Predicted change in Energy=-4.667986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268913 1.630723 -0.152385 2 6 0 -1.032716 1.442533 -0.144441 3 6 0 0.826869 -0.761052 -0.230531 4 6 0 1.230391 0.512359 -0.166132 5 1 0 0.682204 2.637279 -0.154287 6 1 0 -1.741098 2.262271 -0.175337 7 1 0 1.546159 -1.576952 -0.235110 8 1 0 2.290312 0.749534 -0.122316 9 6 0 -0.639740 -1.122555 -0.225216 10 1 0 -0.809286 -1.796169 0.624191 11 1 0 -0.863806 -1.726102 -1.111649 12 6 0 -1.634800 0.078226 -0.134345 13 1 0 -2.227571 -0.002561 0.787979 14 1 0 -2.380214 0.023231 -0.938145 15 8 0 1.660766 1.956488 -2.657150 16 6 0 0.474730 0.051166 -2.094124 17 6 0 -0.411344 1.049738 -2.145517 18 1 0 0.259604 -0.998186 -1.977103 19 1 0 -1.464157 0.988620 -1.965535 20 6 0 1.818521 0.592104 -2.441546 21 8 0 2.879173 0.037650 -2.523633 22 6 0 0.293824 2.280991 -2.500950 23 8 0 -0.092285 3.412572 -2.604175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315187 0.000000 3 C 2.457236 2.884659 0.000000 4 C 1.474913 2.446906 1.337368 0.000000 5 H 1.088103 2.090087 3.402264 2.194524 0.000000 6 H 2.107018 1.083850 3.967113 3.448482 2.452237 7 H 3.453604 3.971915 1.087700 2.114163 4.302638 8 H 2.205323 3.394591 2.106002 1.087016 2.480044 9 C 2.900258 2.596273 1.510514 2.484718 3.986091 10 H 3.675483 3.336151 2.116369 3.180282 4.741944 11 H 3.670356 3.317268 2.136836 3.207860 4.727132 12 C 2.456562 1.491289 2.602586 2.898069 3.452196 13 H 3.127992 2.094131 3.307910 3.623944 4.040224 14 H 3.196767 2.111903 3.376566 3.724475 4.101960 15 O 2.883960 3.719233 3.737498 2.911341 2.772252 16 C 2.511516 2.830116 2.063173 2.121527 3.239443 17 C 2.184690 2.131828 2.911925 2.627173 2.771485 18 H 3.200132 3.314491 1.851630 2.550253 4.088747 19 H 2.589081 1.925762 3.364578 3.274945 3.256618 20 C 2.953011 3.758918 2.775427 2.351545 3.271928 21 O 3.869646 4.789272 3.179339 2.915758 4.147114 22 C 2.437053 2.831228 3.833140 3.075157 2.405121 23 O 3.052331 3.288731 4.888575 4.013074 2.683815 6 7 8 9 10 6 H 0.000000 7 H 5.054628 0.000000 8 H 4.306211 2.445204 0.000000 9 C 3.559849 2.232650 3.478578 0.000000 10 H 4.240100 2.516858 4.079875 1.097266 0.000000 11 H 4.189682 2.568754 4.129892 1.095554 1.738108 12 C 2.187014 3.587237 3.982123 1.562139 2.184080 13 H 2.508804 4.215027 4.669641 2.191382 2.292463 14 H 2.450233 4.297819 4.796551 2.202350 2.866866 15 O 4.222035 4.285395 2.877230 4.548312 5.563343 16 C 3.671597 2.693449 2.769853 2.472344 3.528538 17 C 2.668349 3.792226 3.388571 2.908364 3.991093 18 H 4.228445 2.241592 3.258609 1.973169 2.923359 19 H 2.214428 4.317236 4.189350 2.857522 3.858831 20 C 4.538287 3.106017 2.371961 3.727629 4.691264 21 O 5.640066 3.101807 2.572910 4.360223 5.184247 22 C 3.090264 4.646084 3.462546 4.199361 5.254197 23 O 3.152941 5.761277 4.350651 5.150391 6.169880 11 12 13 14 15 11 H 0.000000 12 C 2.192066 0.000000 13 H 2.905001 1.099357 0.000000 14 H 2.321586 1.097615 1.733052 0.000000 15 O 4.724775 4.555565 5.552112 4.798122 0.000000 16 C 2.432204 2.879511 3.951181 3.080222 2.313856 17 C 2.996480 2.546663 3.607133 2.527431 2.318967 18 H 1.594027 2.853627 3.850063 3.015189 3.340033 19 H 2.908480 2.052119 3.024414 1.681269 3.343687 20 C 3.786499 4.184814 5.210980 4.495909 1.390294 21 O 4.372003 5.107475 6.086643 5.493189 2.276902 22 C 4.396254 3.764649 4.731711 3.832794 1.413588 23 O 5.406371 4.426881 5.265861 4.415643 2.279511 16 17 18 19 20 16 C 0.000000 17 C 1.336007 0.000000 18 H 1.077550 2.161604 0.000000 19 H 2.157460 1.069833 2.630377 0.000000 20 C 1.489661 2.295509 2.274852 3.340626 0.000000 21 O 2.442542 3.463351 2.869459 4.481108 1.199642 22 C 2.273840 1.462729 3.320932 2.246639 2.276086 23 O 3.446840 2.427993 4.468985 2.857523 3.410669 21 22 23 21 O 0.000000 22 C 3.423028 0.000000 23 O 4.497349 1.200088 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430387 -0.689836 1.216656 2 6 0 1.251216 -1.449986 0.525189 3 6 0 1.353912 1.429360 0.383518 4 6 0 0.491999 0.783231 1.176093 5 1 0 -0.336607 -1.134802 1.847285 6 1 0 1.181764 -2.531603 0.521781 7 1 0 1.392555 2.516241 0.366550 8 1 0 -0.189061 1.340627 1.814114 9 6 0 2.356445 0.681257 -0.463195 10 1 0 3.355182 1.039988 -0.184219 11 1 0 2.233748 0.977786 -1.510694 12 6 0 2.318658 -0.875842 -0.343643 13 1 0 3.279367 -1.239415 0.048065 14 1 0 2.241766 -1.337249 -1.336594 15 8 0 -2.115839 0.070322 0.095888 16 6 0 -0.083240 0.626137 -0.859907 17 6 0 -0.163956 -0.707183 -0.885563 18 1 0 0.671675 1.236870 -1.327048 19 1 0 0.562578 -1.390672 -1.272259 20 6 0 -1.333876 1.164737 -0.255828 21 8 0 -1.672421 2.298369 -0.057313 22 6 0 -1.438408 -1.108683 -0.290461 23 8 0 -1.898215 -2.193307 -0.061591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3162176 0.9879954 0.6839385 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 848.2907991060 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= 215 RedAO= T EigKep= 6.00D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.000307 -0.003064 -0.028706 Ang= -3.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.532366981 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0070 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 0.064779727 0.009221658 0.073261457 2 6 -0.025457775 -0.005630122 0.024946219 3 6 -0.013057868 -0.006570849 0.029640628 4 6 0.004779259 0.043895830 0.071533619 5 1 -0.000820769 -0.002665238 0.002991214 6 1 0.001237329 0.004661232 0.000236161 7 1 0.000054536 0.000409036 -0.004447020 8 1 -0.003076435 -0.000252804 0.002026834 9 6 -0.012975602 -0.012333189 0.027966738 10 1 -0.001674330 0.000534448 0.001928832 11 1 -0.005171271 -0.004426127 0.006899207 12 6 -0.014390507 -0.014754751 0.023184388 13 1 0.001300731 -0.002477052 0.001198781 14 1 -0.002024873 -0.005256961 0.005643078 15 8 0.000861864 0.001402910 0.001693085 16 6 0.016597630 -0.025609605 -0.089407198 17 6 -0.015327597 0.008636759 -0.071390412 18 1 0.012874759 0.009081686 -0.036695656 19 1 0.001950711 0.007662612 -0.030508883 20 6 -0.013346142 -0.005947703 -0.022033511 21 8 0.007043593 -0.001287620 -0.002578809 22 6 -0.002933392 -0.003308489 -0.012349391 23 8 -0.001223578 0.005014338 -0.003739361 ------------------------------------------------------------------- Cartesian Forces: Max 0.089407198 RMS 0.023870512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123875543 RMS 0.018060638 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01580 -0.00674 -0.00211 0.00134 0.00758 Eigenvalues --- 0.00837 0.01017 0.01311 0.01648 0.01732 Eigenvalues --- 0.01851 0.02336 0.02715 0.02831 0.03163 Eigenvalues --- 0.03449 0.03608 0.03895 0.04402 0.04533 Eigenvalues --- 0.04811 0.05304 0.05727 0.06750 0.08243 Eigenvalues --- 0.08404 0.08840 0.09286 0.09575 0.11336 Eigenvalues --- 0.11873 0.12024 0.12373 0.14786 0.15136 Eigenvalues --- 0.16746 0.19178 0.20720 0.22321 0.23400 Eigenvalues --- 0.24893 0.25187 0.25720 0.27965 0.29012 Eigenvalues --- 0.29963 0.31481 0.31736 0.32040 0.32902 Eigenvalues --- 0.33128 0.34089 0.35708 0.35873 0.35917 Eigenvalues --- 0.36751 0.41778 0.46476 0.51512 0.54495 Eigenvalues --- 0.61006 0.93178 0.942161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D70 D55 1 0.37115 0.28201 -0.20836 0.20019 -0.19817 D76 D90 D2 D5 D91 1 0.19055 -0.18807 -0.18347 -0.18148 -0.18025 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04917 -0.04917 0.00940 -0.01580 2 R2 -0.06943 0.06943 -0.00374 -0.00674 3 R3 -0.00060 0.00060 -0.00449 -0.00211 4 R4 -0.00010 0.00010 0.00445 0.00134 5 R5 0.02283 -0.02283 -0.00417 0.00758 6 R6 -0.28201 0.28201 -0.00168 0.00837 7 R7 0.04701 -0.04701 0.00101 0.01017 8 R8 0.00161 -0.00161 0.00229 0.01311 9 R9 0.01015 -0.01015 0.00127 0.01648 10 R10 -0.37115 0.37115 0.00071 0.01732 11 R11 -0.00028 0.00028 0.00117 0.01851 12 R12 0.08756 -0.08756 -0.00530 0.02336 13 R13 -0.00110 0.00110 -0.00192 0.02715 14 R14 0.00024 -0.00024 0.00011 0.02831 15 R15 -0.00432 0.00432 0.00106 0.03163 16 R16 -0.00171 0.00171 0.00231 0.03449 17 R17 -0.00035 0.00035 0.00210 0.03608 18 R18 0.01162 -0.01162 -0.00205 0.03895 19 R19 0.00343 -0.00343 -0.00220 0.04402 20 R20 0.07820 -0.07820 -0.00257 0.04533 21 R21 -0.00680 0.00680 0.00214 0.04811 22 R22 0.00722 -0.00722 -0.00040 0.05304 23 R23 0.00815 -0.00815 0.01231 0.05727 24 R24 0.01268 -0.01268 0.00942 0.06750 25 R25 -0.00061 0.00061 -0.00036 0.08243 26 R26 -0.00074 0.00074 0.00118 0.08404 27 A1 -0.00583 0.00583 0.00320 0.08840 28 A2 -0.00639 0.00639 0.00671 0.09286 29 A3 0.01221 -0.01221 0.01791 0.09575 30 A4 -0.00246 0.00246 -0.00123 0.11336 31 A5 0.00442 -0.00442 -0.00030 0.11873 32 A6 0.06721 -0.06721 -0.00939 0.12024 33 A7 0.00296 -0.00296 -0.00956 0.12373 34 A8 0.04962 -0.04962 0.00225 0.14786 35 A9 0.03237 -0.03237 0.00234 0.15136 36 A10 -0.00237 0.00237 0.01024 0.16746 37 A11 0.00961 -0.00961 -0.00677 0.19178 38 A12 0.10075 -0.10075 0.01257 0.20720 39 A13 -0.01494 0.01494 -0.00607 0.22321 40 A14 -0.02189 0.02189 -0.02091 0.23400 41 A15 0.05287 -0.05287 0.00382 0.24893 42 A16 -0.00052 0.00052 -0.01748 0.25187 43 A17 0.00777 -0.00777 0.00494 0.25720 44 A18 -0.00726 0.00726 -0.00412 0.27965 45 A19 -0.00974 0.00974 0.00689 0.29012 46 A20 0.00056 -0.00056 0.00616 0.29963 47 A21 0.00029 -0.00029 -0.00038 0.31481 48 A22 -0.01035 0.01035 0.00077 0.31736 49 A23 0.00802 -0.00802 -0.01671 0.32040 50 A24 0.00828 -0.00828 -0.00199 0.32902 51 A25 -0.00479 0.00479 -0.00328 0.33128 52 A26 -0.00604 0.00604 0.00493 0.34089 53 A27 0.00245 -0.00245 0.00801 0.35708 54 A28 -0.00178 0.00178 0.00049 0.35873 55 A29 0.00453 -0.00453 -0.00212 0.35917 56 A30 -0.00771 0.00771 0.00487 0.36751 57 A31 0.01082 -0.01082 -0.06605 0.41778 58 A32 0.01747 -0.01747 -0.01094 0.46476 59 A33 -0.01570 0.01570 0.07181 0.51512 60 A34 0.14899 -0.14899 -0.00618 0.54495 61 A35 0.00674 -0.00674 0.03650 0.61006 62 A36 -0.02507 0.02507 0.00231 0.93178 63 A37 -0.01314 0.01314 0.00799 0.94216 64 A38 0.01448 -0.01448 0.000001000.00000 65 A39 0.05137 -0.05137 0.000001000.00000 66 A40 0.10594 -0.10594 0.000001000.00000 67 A41 0.00330 -0.00330 0.000001000.00000 68 A42 0.00962 -0.00962 0.000001000.00000 69 A43 -0.00388 0.00388 0.000001000.00000 70 A44 -0.00636 0.00636 0.000001000.00000 71 A45 -0.06133 0.06133 0.000001000.00000 72 A46 0.00269 -0.00269 0.000001000.00000 73 A47 -0.00096 0.00096 0.000001000.00000 74 A48 -0.00166 0.00166 0.000001000.00000 75 A49 -0.00290 0.00290 0.000001000.00000 76 A50 0.00572 -0.00572 0.000001000.00000 77 A51 -0.00242 0.00242 0.000001000.00000 78 D1 -0.00270 0.00270 0.000001000.00000 79 D2 0.18347 -0.18347 0.000001000.00000 80 D3 0.09713 -0.09713 0.000001000.00000 81 D4 -0.00469 0.00469 0.000001000.00000 82 D5 0.18148 -0.18148 0.000001000.00000 83 D6 0.09514 -0.09514 0.000001000.00000 84 D7 -0.00843 0.00843 0.000001000.00000 85 D8 -0.01527 0.01527 0.000001000.00000 86 D9 -0.00646 0.00646 0.000001000.00000 87 D10 -0.01329 0.01329 0.000001000.00000 88 D11 0.15503 -0.15503 0.000001000.00000 89 D12 -0.01964 0.01964 0.000001000.00000 90 D13 -0.16691 0.16691 0.000001000.00000 91 D14 -0.16317 0.16317 0.000001000.00000 92 D15 -0.15038 0.15038 0.000001000.00000 93 D16 0.00659 -0.00659 0.000001000.00000 94 D17 0.01033 -0.01033 0.000001000.00000 95 D18 0.02312 -0.02312 0.000001000.00000 96 D19 -0.06459 0.06459 0.000001000.00000 97 D20 -0.06086 0.06086 0.000001000.00000 98 D21 -0.04806 0.04806 0.000001000.00000 99 D22 0.01417 -0.01417 0.000001000.00000 100 D23 0.01105 -0.01105 0.000001000.00000 101 D24 -0.00236 0.00236 0.000001000.00000 102 D25 0.01865 -0.01865 0.000001000.00000 103 D26 0.01554 -0.01554 0.000001000.00000 104 D27 0.00212 -0.00212 0.000001000.00000 105 D28 0.03770 -0.03770 0.000001000.00000 106 D29 0.03458 -0.03458 0.000001000.00000 107 D30 0.02116 -0.02116 0.000001000.00000 108 D31 -0.01154 0.01154 0.000001000.00000 109 D32 -0.00455 0.00455 0.000001000.00000 110 D33 -0.17392 0.17392 0.000001000.00000 111 D34 -0.16693 0.16693 0.000001000.00000 112 D35 -0.04015 0.04015 0.000001000.00000 113 D36 -0.03316 0.03316 0.000001000.00000 114 D37 0.16578 -0.16578 0.000001000.00000 115 D38 0.15600 -0.15600 0.000001000.00000 116 D39 0.16998 -0.16998 0.000001000.00000 117 D40 0.00914 -0.00914 0.000001000.00000 118 D41 -0.00063 0.00063 0.000001000.00000 119 D42 0.01334 -0.01334 0.000001000.00000 120 D43 0.01042 -0.01042 0.000001000.00000 121 D44 0.00064 -0.00064 0.000001000.00000 122 D45 0.01462 -0.01462 0.000001000.00000 123 D46 0.05748 -0.05748 0.000001000.00000 124 D47 0.04005 -0.04005 0.000001000.00000 125 D48 0.03831 -0.03831 0.000001000.00000 126 D49 0.02290 -0.02290 0.000001000.00000 127 D50 0.00548 -0.00548 0.000001000.00000 128 D51 0.00374 -0.00374 0.000001000.00000 129 D52 0.01833 -0.01833 0.000001000.00000 130 D53 0.00091 -0.00091 0.000001000.00000 131 D54 -0.00083 0.00083 0.000001000.00000 132 D55 0.19817 -0.19817 0.000001000.00000 133 D56 -0.00673 0.00673 0.000001000.00000 134 D57 -0.00925 0.00925 0.000001000.00000 135 D58 -0.02058 0.02058 0.000001000.00000 136 D59 -0.00681 0.00681 0.000001000.00000 137 D60 -0.00934 0.00934 0.000001000.00000 138 D61 -0.02066 0.02066 0.000001000.00000 139 D62 0.00476 -0.00476 0.000001000.00000 140 D63 0.00224 -0.00224 0.000001000.00000 141 D64 -0.00909 0.00909 0.000001000.00000 142 D65 0.00666 -0.00666 0.000001000.00000 143 D66 0.00203 -0.00203 0.000001000.00000 144 D67 -0.00429 0.00429 0.000001000.00000 145 D68 0.00228 -0.00228 0.000001000.00000 146 D69 -0.03101 0.03101 0.000001000.00000 147 D70 -0.20019 0.20019 0.000001000.00000 148 D71 -0.00488 0.00488 0.000001000.00000 149 D72 0.14294 -0.14294 0.000001000.00000 150 D73 -0.02624 0.02624 0.000001000.00000 151 D74 0.16908 -0.16908 0.000001000.00000 152 D75 -0.02137 0.02137 0.000001000.00000 153 D76 -0.19055 0.19055 0.000001000.00000 154 D77 0.00476 -0.00476 0.000001000.00000 155 D78 0.01722 -0.01722 0.000001000.00000 156 D79 0.20836 -0.20836 0.000001000.00000 157 D80 0.01291 -0.01291 0.000001000.00000 158 D81 0.01801 -0.01801 0.000001000.00000 159 D82 -0.00763 0.00763 0.000001000.00000 160 D83 -0.00252 0.00252 0.000001000.00000 161 D84 -0.17039 0.17039 0.000001000.00000 162 D85 -0.16528 0.16528 0.000001000.00000 163 D86 0.05727 -0.05727 0.000001000.00000 164 D87 0.04945 -0.04945 0.000001000.00000 165 D88 -0.00039 0.00039 0.000001000.00000 166 D89 -0.00821 0.00821 0.000001000.00000 167 D90 0.18807 -0.18807 0.000001000.00000 168 D91 0.18025 -0.18025 0.000001000.00000 RFO step: Lambda0=4.377424496D-03 Lambda=-3.67857317D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.05953352 RMS(Int)= 0.00433936 Iteration 2 RMS(Cart)= 0.00392884 RMS(Int)= 0.00235436 Iteration 3 RMS(Cart)= 0.00001712 RMS(Int)= 0.00235432 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00235432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48534 0.04195 0.00000 0.03233 0.03191 2.51725 R2 2.78718 -0.03234 0.00000 -0.06346 -0.06409 2.72309 R3 2.05622 -0.00278 0.00000 -0.00103 -0.00103 2.05518 R4 2.04818 -0.01239 0.00000 0.00302 0.00701 2.05519 R5 2.81813 0.02234 0.00000 0.00398 0.00333 2.82145 R6 4.02857 0.11274 0.00000 -0.00734 -0.00561 4.02297 R7 2.52726 0.03309 0.00000 0.01790 0.01768 2.54494 R8 2.05546 -0.00026 0.00000 -0.00111 -0.00111 2.05434 R9 2.85446 0.01560 0.00000 -0.00326 0.00028 2.85474 R10 3.89883 0.12388 0.00000 0.02509 0.02646 3.92529 R11 2.05416 -0.00297 0.00000 -0.00080 -0.00080 2.05337 R12 7.99060 0.02051 0.00000 0.08037 0.07537 8.06597 R13 2.07353 0.00143 0.00000 -0.00176 -0.00176 2.07177 R14 2.07030 -0.00209 0.00000 -0.00128 -0.00128 2.06902 R15 2.95201 -0.01394 0.00000 -0.00919 -0.00582 2.94619 R16 2.07748 0.00049 0.00000 -0.00057 -0.00057 2.07691 R17 2.07419 -0.00249 0.00000 0.00301 0.00301 2.07720 R18 2.62727 0.00452 0.00000 0.01747 0.01724 2.64452 R19 2.67129 0.00309 0.00000 -0.00323 -0.00350 2.66779 R20 2.52469 0.02275 0.00000 0.03986 0.04215 2.56684 R21 2.03627 -0.02389 0.00000 -0.01616 -0.01627 2.02001 R22 2.81505 -0.00270 0.00000 -0.02501 -0.02496 2.79009 R23 2.02169 -0.00749 0.00000 0.00890 0.00890 2.03059 R24 2.76416 0.00175 0.00000 0.00597 0.00615 2.77031 R25 2.26700 0.00701 0.00000 0.00302 0.00302 2.27002 R26 2.26784 0.00543 0.00000 0.00243 0.00243 2.27027 A1 2.13735 -0.01415 0.00000 0.02240 0.01978 2.15712 A2 2.10399 0.00732 0.00000 -0.00917 -0.01049 2.09351 A3 2.04183 0.00680 0.00000 -0.01375 -0.01514 2.02669 A4 2.13939 -0.00589 0.00000 -0.00488 -0.00708 2.13231 A5 2.13001 0.01551 0.00000 -0.03908 -0.04652 2.08349 A6 1.29972 0.03899 0.00000 0.06911 0.06839 1.36811 A7 2.01334 -0.00894 0.00000 0.04536 0.05392 2.06726 A8 1.87874 -0.01991 0.00000 -0.10018 -0.10031 1.77843 A9 1.52625 0.00345 0.00000 0.05241 0.05621 1.58246 A10 2.11170 -0.01126 0.00000 0.00933 0.01032 2.12202 A11 2.11843 0.01772 0.00000 -0.02448 -0.03090 2.08753 A12 1.28715 0.03867 0.00000 0.08249 0.08420 1.37136 A13 2.05169 -0.00775 0.00000 0.01032 0.01127 2.06296 A14 1.98708 -0.01878 0.00000 -0.05863 -0.06082 1.92626 A15 1.50242 0.00659 0.00000 0.04486 0.04947 1.55189 A16 2.12439 -0.00576 0.00000 0.01257 0.01065 2.13505 A17 2.05988 0.00237 0.00000 -0.00866 -0.00944 2.05044 A18 2.09891 0.00338 0.00000 -0.00394 -0.00470 2.09421 A19 0.49435 0.01906 0.00000 0.08503 0.08677 0.58112 A20 1.87514 0.00296 0.00000 -0.00307 -0.00314 1.87200 A21 1.90453 0.00704 0.00000 0.00255 0.00346 1.90799 A22 2.02052 -0.00889 0.00000 0.00749 0.00613 2.02664 A23 1.83024 -0.00322 0.00000 0.00307 0.00288 1.83313 A24 1.90544 0.00215 0.00000 0.00335 0.00358 1.90902 A25 1.91799 0.00046 0.00000 -0.01347 -0.01289 1.90510 A26 2.03271 -0.00573 0.00000 0.00852 0.00245 2.03516 A27 1.86565 0.00080 0.00000 0.00767 0.00982 1.87547 A28 1.89132 0.00805 0.00000 -0.01332 -0.01193 1.87939 A29 1.91323 0.00087 0.00000 0.01531 0.01653 1.92976 A30 1.92995 -0.00169 0.00000 -0.01580 -0.01369 1.91625 A31 1.81783 -0.00183 0.00000 -0.00291 -0.00365 1.81418 A32 1.89428 0.00558 0.00000 0.00833 0.00825 1.90253 A33 2.02883 -0.02551 0.00000 -0.05869 -0.06174 1.96710 A34 1.10695 0.01538 0.00000 0.04953 0.04994 1.15689 A35 1.77180 0.02038 0.00000 0.00189 0.00255 1.77435 A36 2.21385 -0.00439 0.00000 -0.00699 -0.00365 2.21020 A37 1.89431 -0.00103 0.00000 0.00241 0.00210 1.89641 A38 2.16403 0.00364 0.00000 0.00538 0.00254 2.16657 A39 1.87017 -0.01415 0.00000 0.05288 0.05272 1.92289 A40 1.12162 0.00924 0.00000 0.09836 0.10083 1.22245 A41 1.78596 0.01548 0.00000 -0.03622 -0.03532 1.75064 A42 2.21868 0.00329 0.00000 -0.03323 -0.04019 2.17850 A43 1.89522 -0.00184 0.00000 -0.00553 -0.00675 1.88846 A44 2.16928 -0.00149 0.00000 0.03833 0.03761 2.20689 A45 0.91453 0.01299 0.00000 -0.05044 -0.05164 0.86289 A46 1.86520 -0.00082 0.00000 -0.00085 -0.00068 1.86452 A47 2.14514 -0.00252 0.00000 -0.01056 -0.01068 2.13446 A48 2.27272 0.00332 0.00000 0.01134 0.01125 2.28398 A49 1.87528 -0.00189 0.00000 -0.00438 -0.00395 1.87133 A50 2.11539 -0.00036 0.00000 0.00356 0.00342 2.11880 A51 2.29094 0.00237 0.00000 0.00093 0.00070 2.29164 D1 -3.09669 -0.00008 0.00000 0.13102 0.13273 -2.96396 D2 0.01141 0.02549 0.00000 0.18474 0.18366 0.19507 D3 -1.32889 0.00025 0.00000 0.05307 0.05535 -1.27353 D4 0.03923 -0.00540 0.00000 0.01664 0.01760 0.05683 D5 -3.13585 0.02018 0.00000 0.07036 0.06853 -3.06732 D6 1.80704 -0.00506 0.00000 -0.06131 -0.05977 1.74726 D7 0.05210 -0.00006 0.00000 0.00916 0.00897 0.06108 D8 -3.08972 -0.00557 0.00000 -0.08022 -0.08056 3.11291 D9 -3.08401 0.00507 0.00000 0.11969 0.12005 -2.96397 D10 0.05736 -0.00044 0.00000 0.03032 0.03052 0.08787 D11 1.85856 0.01528 0.00000 -0.08915 -0.08162 1.77695 D12 -1.25162 -0.00915 0.00000 -0.13810 -0.13031 -1.38193 D13 -0.06552 -0.02389 0.00000 -0.22055 -0.21797 -0.28349 D14 2.07952 -0.02604 0.00000 -0.18861 -0.18645 1.89307 D15 -2.25376 -0.02406 0.00000 -0.19440 -0.19151 -2.44527 D16 3.04485 -0.00002 0.00000 -0.17122 -0.16996 2.87489 D17 -1.09330 -0.00218 0.00000 -0.13928 -0.13843 -1.23174 D18 0.85660 -0.00020 0.00000 -0.14508 -0.14349 0.71311 D19 1.15400 0.02143 0.00000 -0.09020 -0.09307 1.06092 D20 -2.98415 0.01928 0.00000 -0.05826 -0.06155 -3.04570 D21 -1.03425 0.02125 0.00000 -0.06406 -0.06660 -1.10086 D22 1.03471 -0.00258 0.00000 -0.06077 -0.06176 0.97295 D23 -3.09248 0.00683 0.00000 -0.11246 -0.10741 3.08329 D24 -0.95737 -0.00194 0.00000 -0.05880 -0.05748 -1.01485 D25 3.12685 0.00200 0.00000 -0.03782 -0.04532 3.08153 D26 -1.00034 0.01142 0.00000 -0.08951 -0.09098 -1.09132 D27 1.13477 0.00265 0.00000 -0.03584 -0.04104 1.09373 D28 -1.13478 -0.00836 0.00000 0.01694 0.01517 -1.11961 D29 1.02121 0.00106 0.00000 -0.03475 -0.03049 0.99073 D30 -3.12686 -0.00771 0.00000 0.01892 0.01945 -3.10741 D31 -3.13638 0.00029 0.00000 -0.04918 -0.04920 3.09761 D32 0.00545 0.00591 0.00000 0.04216 0.04251 0.04796 D33 -0.05236 -0.02717 0.00000 -0.15034 -0.15103 -0.20339 D34 3.08946 -0.02154 0.00000 -0.05899 -0.05932 3.03014 D35 1.25424 0.00035 0.00000 -0.02372 -0.02431 1.22993 D36 -1.88712 0.00597 0.00000 0.06762 0.06740 -1.81972 D37 -2.13834 0.02671 0.00000 0.08909 0.08938 -2.04897 D38 2.16960 0.02549 0.00000 0.08583 0.08593 2.25553 D39 -0.00435 0.02577 0.00000 0.09615 0.09577 0.09142 D40 0.94758 0.00002 0.00000 -0.00869 -0.00899 0.93859 D41 -1.02766 -0.00120 0.00000 -0.01196 -0.01244 -1.04010 D42 3.08157 -0.00093 0.00000 -0.00163 -0.00260 3.07897 D43 2.95340 -0.01911 0.00000 -0.04944 -0.04900 2.90440 D44 0.97816 -0.02032 0.00000 -0.05270 -0.05244 0.92572 D45 -1.19580 -0.02005 0.00000 -0.04238 -0.04260 -1.23840 D46 -1.10600 0.00364 0.00000 0.02362 0.02203 -1.08398 D47 3.08173 -0.00308 0.00000 0.00062 -0.00333 3.07840 D48 0.94523 0.00346 0.00000 -0.00076 -0.00232 0.94291 D49 3.13115 0.00070 0.00000 -0.02116 -0.02048 3.11068 D50 1.03570 -0.00602 0.00000 -0.04415 -0.04583 0.98987 D51 -1.10080 0.00052 0.00000 -0.04553 -0.04482 -1.14562 D52 1.06350 0.00923 0.00000 -0.04397 -0.04388 1.01962 D53 -1.03195 0.00251 0.00000 -0.06696 -0.06924 -1.10119 D54 3.11473 0.00905 0.00000 -0.06834 -0.06822 3.04650 D55 -1.76361 -0.02010 0.00000 -0.08143 -0.07596 -1.83956 D56 0.06081 -0.00209 0.00000 0.08098 0.08212 0.14293 D57 -2.05929 0.00029 0.00000 0.05234 0.05349 -2.00580 D58 2.22941 0.00295 0.00000 0.05594 0.05627 2.28568 D59 2.17863 -0.00277 0.00000 0.08480 0.08512 2.26375 D60 0.05853 -0.00038 0.00000 0.05616 0.05649 0.11503 D61 -1.93595 0.00227 0.00000 0.05976 0.05926 -1.87668 D62 -2.10618 -0.00517 0.00000 0.08297 0.08349 -2.02268 D63 2.05691 -0.00278 0.00000 0.05433 0.05486 2.11177 D64 0.06243 -0.00013 0.00000 0.05793 0.05764 0.12007 D65 -0.02900 -0.00017 0.00000 -0.01191 -0.01182 -0.04082 D66 3.12789 0.00086 0.00000 -0.00771 -0.00664 3.12125 D67 0.01995 -0.00008 0.00000 0.03340 0.03348 0.05343 D68 3.10768 0.00199 0.00000 0.03523 0.03634 -3.13916 D69 0.04919 -0.00051 0.00000 0.02597 0.02625 0.07544 D70 -1.17860 -0.00249 0.00000 -0.13228 -0.12821 -1.30681 D71 1.96642 0.00977 0.00000 0.00675 0.00703 1.97345 D72 1.36328 0.00146 0.00000 0.04972 0.04867 1.41195 D73 0.13549 -0.00051 0.00000 -0.10854 -0.10579 0.02970 D74 -3.00267 0.01175 0.00000 0.03050 0.02944 -2.97323 D75 -1.93321 -0.01060 0.00000 0.05605 0.05608 -1.87713 D76 3.12219 -0.01258 0.00000 -0.10221 -0.09838 3.02381 D77 -0.01597 -0.00032 0.00000 0.03683 0.03686 0.02089 D78 -0.64183 -0.01240 0.00000 0.04181 0.04247 -0.59936 D79 2.67711 0.00196 0.00000 0.03505 0.03413 2.71125 D80 -2.11795 0.01919 0.00000 0.04884 0.05172 -2.06623 D81 1.00683 0.01797 0.00000 0.04394 0.04565 1.05248 D82 0.02838 0.00019 0.00000 -0.01658 -0.01666 0.01172 D83 -3.13003 -0.00102 0.00000 -0.02148 -0.02273 3.13043 D84 3.02051 -0.01231 0.00000 -0.01181 -0.01015 3.01037 D85 -0.13790 -0.01352 0.00000 -0.01671 -0.01621 -0.15411 D86 1.97187 -0.00921 0.00000 -0.00389 -0.00387 1.96801 D87 -1.10843 -0.01143 0.00000 -0.00605 -0.00721 -1.11564 D88 -0.00172 0.00026 0.00000 -0.04449 -0.04418 -0.04590 D89 -3.08202 -0.00196 0.00000 -0.04665 -0.04752 -3.12955 D90 -3.14001 0.01208 0.00000 0.08986 0.09405 -3.04596 D91 0.06288 0.00987 0.00000 0.08770 0.09071 0.15359 Item Value Threshold Converged? Maximum Force 0.123876 0.000450 NO RMS Force 0.018061 0.000300 NO Maximum Displacement 0.311013 0.001800 NO RMS Displacement 0.061558 0.001200 NO Predicted change in Energy=-5.201331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274792 1.607652 -0.080088 2 6 0 -1.044641 1.457217 -0.184426 3 6 0 0.812542 -0.767458 -0.268407 4 6 0 1.205639 0.507669 -0.086207 5 1 0 0.710698 2.603881 -0.097139 6 1 0 -1.713167 2.300832 -0.339918 7 1 0 1.529347 -1.583658 -0.311081 8 1 0 2.263870 0.745953 -0.022523 9 6 0 -0.657492 -1.110705 -0.211065 10 1 0 -0.798056 -1.799664 0.630081 11 1 0 -0.929412 -1.688903 -1.100167 12 6 0 -1.637976 0.092455 -0.063704 13 1 0 -2.164284 0.045833 0.900012 14 1 0 -2.441963 0.010851 -0.808824 15 8 0 1.656817 1.982985 -2.622698 16 6 0 0.511991 0.030477 -2.162508 17 6 0 -0.406391 1.031242 -2.170184 18 1 0 0.312485 -1.017880 -2.101027 19 1 0 -1.468438 0.890000 -2.088021 20 6 0 1.839396 0.605303 -2.458289 21 8 0 2.920040 0.086956 -2.538962 22 6 0 0.282909 2.282783 -2.498239 23 8 0 -0.124257 3.408089 -2.604074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332073 0.000000 3 C 2.442496 2.899200 0.000000 4 C 1.440999 2.444391 1.346726 0.000000 5 H 1.087556 2.098492 3.377223 2.153878 0.000000 6 H 2.121318 1.087562 3.974761 3.435001 2.454771 7 H 3.436819 3.986023 1.087112 2.128145 4.272170 8 H 2.168472 3.387971 2.111214 1.086594 2.422769 9 C 2.876764 2.597079 1.510665 2.471029 3.960186 10 H 3.642134 3.366229 2.113471 3.138734 4.711305 11 H 3.654852 3.278709 2.138992 3.226683 4.703617 12 C 2.440239 1.493049 2.605071 2.873857 3.438698 13 H 3.057607 2.102763 3.299718 3.541511 3.975353 14 H 3.234438 2.105792 3.389634 3.751534 4.143618 15 O 2.918174 3.676884 3.717583 2.968823 2.767509 16 C 2.623017 2.893355 2.077173 2.240510 3.305698 17 C 2.272611 2.128862 2.887537 2.686211 2.831712 18 H 3.313462 3.411928 1.916054 2.680396 4.158280 19 H 2.754209 2.031013 3.355746 3.362161 3.413155 20 C 3.018034 3.770130 2.781094 2.457225 3.292917 21 O 3.918663 4.810421 3.213563 3.021949 4.144708 22 C 2.510642 2.792432 3.815316 3.133745 2.459956 23 O 3.125911 3.241559 4.875257 4.064569 2.761996 6 7 8 9 10 6 H 0.000000 7 H 5.060039 0.000000 8 H 4.281963 2.459649 0.000000 9 C 3.573463 2.239632 3.466566 0.000000 10 H 4.311889 2.519772 4.035028 1.096335 0.000000 11 H 4.136452 2.584421 4.157750 1.094876 1.738758 12 C 2.226853 3.592003 3.956406 1.559057 2.183327 13 H 2.612652 4.214842 4.577093 2.200567 2.311990 14 H 2.448475 4.308307 4.827370 2.190785 2.837400 15 O 4.082757 4.252148 2.942732 4.554439 5.560163 16 C 3.664379 2.658614 2.856662 2.545215 3.586669 17 C 2.582517 3.747139 3.438623 2.913612 4.001114 18 H 4.268327 2.237134 3.352490 2.126365 3.050154 19 H 2.259691 4.273548 4.268155 2.860667 3.882240 20 C 4.470236 3.081913 2.476472 3.772154 4.719963 21 O 5.586022 3.112625 2.682778 4.433084 5.237023 22 C 2.939896 4.613744 3.523524 4.198962 5.255592 23 O 2.979439 5.736704 4.410728 5.141044 6.167208 11 12 13 14 15 11 H 0.000000 12 C 2.179347 0.000000 13 H 2.921460 1.099055 0.000000 14 H 2.293873 1.099209 1.731604 0.000000 15 O 4.742303 4.580198 5.546427 4.896882 0.000000 16 C 2.482434 3.005192 4.067151 3.249414 2.309694 17 C 2.969457 2.614456 3.672508 2.652932 2.316767 18 H 1.730405 3.031143 4.033869 3.211706 3.329348 19 H 2.813742 2.182357 3.182006 1.832212 3.353761 20 C 3.843719 4.253136 5.255534 4.626461 1.399418 21 O 4.476839 5.186756 6.138288 5.634736 2.279840 22 C 4.381623 3.796616 4.747716 3.929469 1.411734 23 O 5.374881 4.442776 5.267361 4.487306 2.281117 16 17 18 19 20 16 C 0.000000 17 C 1.358313 0.000000 18 H 1.068941 2.172663 0.000000 19 H 2.160192 1.074543 2.609954 0.000000 20 C 1.476454 2.303907 2.256949 3.340646 0.000000 21 O 2.437951 3.477473 2.865623 4.484079 1.201243 22 C 2.288685 1.465985 3.324610 2.274937 2.288709 23 O 3.465265 2.432543 4.475824 2.900673 3.425317 21 22 23 21 O 0.000000 22 C 3.431877 0.000000 23 O 4.505765 1.201374 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510720 -0.652092 1.257518 2 6 0 1.262390 -1.433713 0.483904 3 6 0 1.307914 1.460888 0.327150 4 6 0 0.549089 0.787707 1.212974 5 1 0 -0.257771 -1.091274 1.889434 6 1 0 1.103718 -2.507593 0.417604 7 1 0 1.297012 2.546809 0.277467 8 1 0 -0.127224 1.327896 1.869848 9 6 0 2.348125 0.719804 -0.479611 10 1 0 3.326197 1.134042 -0.208073 11 1 0 2.222615 0.960043 -1.540406 12 6 0 2.376067 -0.829278 -0.305765 13 1 0 3.320052 -1.148841 0.157585 14 1 0 2.387563 -1.314375 -1.292075 15 8 0 -2.105921 0.000704 0.142714 16 6 0 -0.160053 0.665899 -0.908857 17 6 0 -0.163337 -0.692405 -0.912455 18 1 0 0.531100 1.303434 -1.417279 19 1 0 0.559660 -1.306364 -1.417403 20 6 0 -1.393577 1.139438 -0.249998 21 8 0 -1.786844 2.251891 -0.024669 22 6 0 -1.407008 -1.148967 -0.284804 23 8 0 -1.825348 -2.253527 -0.065174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3001206 0.9701120 0.6777719 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 842.7760820606 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= 215 RedAO= T EigKep= 6.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.000524 -0.005386 -0.014164 Ang= -1.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.582518946 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0076 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 0.052388935 0.013641518 0.060297790 2 6 -0.008779018 -0.010329501 0.007498965 3 6 -0.017439543 0.001940876 0.018709471 4 6 0.010280410 0.034623098 0.062606449 5 1 -0.001280928 -0.000946611 0.002418115 6 1 0.001007927 0.000494116 0.003835734 7 1 -0.000006759 0.000686016 -0.003952832 8 1 -0.001641990 -0.000543179 0.000728629 9 6 -0.008589966 -0.011622131 0.018268088 10 1 -0.002066376 0.000453360 0.001941966 11 1 -0.003016030 -0.004029502 0.003912558 12 6 -0.018356150 -0.007523003 0.011963315 13 1 0.002321865 -0.001971438 0.001726515 14 1 -0.001221592 -0.004319052 0.004233337 15 8 -0.001174842 -0.000339457 0.001754415 16 6 0.005606334 -0.010306621 -0.058098798 17 6 -0.011592618 -0.005612357 -0.051863291 18 1 0.007447838 -0.001198912 -0.029089488 19 1 0.001076372 0.008026007 -0.023727570 20 6 -0.005776569 -0.001601738 -0.017984587 21 8 0.003068137 -0.000050632 -0.001538717 22 6 -0.001853641 -0.001850672 -0.011159299 23 8 -0.000401795 0.002379817 -0.002480764 ------------------------------------------------------------------- Cartesian Forces: Max 0.062606449 RMS 0.017989740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091206905 RMS 0.013826648 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03208 -0.00309 0.00107 0.00251 0.00808 Eigenvalues --- 0.00990 0.01063 0.01407 0.01676 0.01746 Eigenvalues --- 0.01853 0.02474 0.02749 0.02833 0.03187 Eigenvalues --- 0.03472 0.03632 0.03893 0.04397 0.04562 Eigenvalues --- 0.04795 0.05305 0.06068 0.06840 0.08293 Eigenvalues --- 0.08416 0.08819 0.09265 0.09649 0.11337 Eigenvalues --- 0.11860 0.11988 0.12323 0.14632 0.15092 Eigenvalues --- 0.16725 0.19048 0.20697 0.22335 0.23366 Eigenvalues --- 0.24881 0.25166 0.25693 0.27927 0.29018 Eigenvalues --- 0.29952 0.31482 0.31735 0.32013 0.32902 Eigenvalues --- 0.33126 0.34046 0.35701 0.35873 0.35914 Eigenvalues --- 0.36737 0.41436 0.46631 0.51406 0.54264 Eigenvalues --- 0.60941 0.93177 0.942161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D33 D39 D37 1 0.38420 0.29283 0.22912 -0.22106 -0.19340 D38 D72 D79 D2 D11 1 -0.19021 -0.18490 -0.17814 -0.17528 -0.17122 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04833 -0.09030 -0.01239 -0.03208 2 R2 -0.05970 0.15745 -0.00286 -0.00309 3 R3 -0.00047 0.00081 0.00870 0.00107 4 R4 -0.00170 -0.00128 0.00641 0.00251 5 R5 0.02237 -0.01843 -0.00397 0.00808 6 R6 -0.28947 0.29283 0.00687 0.00990 7 R7 0.05023 -0.10191 0.00096 0.01063 8 R8 0.00192 0.00053 0.00652 0.01407 9 R9 0.01309 -0.01481 0.00248 0.01676 10 R10 -0.37387 0.38420 0.00089 0.01746 11 R11 -0.00016 -0.00027 0.00339 0.01853 12 R12 0.06776 -0.03926 -0.00674 0.02474 13 R13 -0.00087 -0.00330 -0.00295 0.02749 14 R14 0.00050 -0.00269 0.00015 0.02833 15 R15 -0.00311 0.03342 0.00016 0.03187 16 R16 -0.00173 -0.00175 0.00207 0.03472 17 R17 -0.00087 0.00260 -0.00251 0.03632 18 R18 0.00924 0.01691 -0.00339 0.03893 19 R19 0.00402 0.00089 -0.00443 0.04397 20 R20 0.07252 -0.05729 -0.00202 0.04562 21 R21 0.00151 -0.02415 0.00294 0.04795 22 R22 0.01188 -0.01836 0.00102 0.05305 23 R23 0.00731 -0.01482 0.01498 0.06068 24 R24 0.01298 -0.00474 0.01478 0.06840 25 R25 -0.00117 0.00347 0.00008 0.08293 26 R26 -0.00121 0.00263 -0.00053 0.08416 27 A1 -0.01719 0.02718 0.00640 0.08819 28 A2 -0.00104 0.00979 0.01184 0.09265 29 A3 0.01971 -0.03107 0.02871 0.09649 30 A4 0.00580 0.01008 -0.00064 0.11337 31 A5 -0.00014 -0.01164 -0.00013 0.11860 32 A6 0.06716 -0.12978 -0.01288 0.11988 33 A7 -0.00843 0.00419 -0.01820 0.12323 34 A8 0.06494 -0.01817 0.00272 0.14632 35 A9 0.02762 -0.00397 0.00436 0.15092 36 A10 -0.00598 0.02044 -0.01396 0.16725 37 A11 0.00288 0.00463 -0.00900 0.19048 38 A12 0.09818 -0.14850 0.02016 0.20697 39 A13 -0.01815 -0.00370 -0.00628 0.22335 40 A14 -0.01425 0.05187 -0.02990 0.23366 41 A15 0.05082 -0.03497 0.00691 0.24881 42 A16 -0.00855 0.00494 -0.02313 0.25166 43 A17 0.01236 -0.01468 0.01008 0.25693 44 A18 -0.00322 0.01762 -0.00772 0.27927 45 A19 -0.02627 0.00781 0.01258 0.29018 46 A20 0.00206 -0.01809 0.01009 0.29952 47 A21 -0.00039 0.00497 -0.00057 0.31482 48 A22 -0.01359 0.01402 0.00223 0.31735 49 A23 0.00793 0.00318 -0.02773 0.32013 50 A24 0.00707 -0.01769 -0.00152 0.32902 51 A25 -0.00085 0.01203 -0.00425 0.33126 52 A26 -0.01410 0.02321 0.01069 0.34046 53 A27 0.00315 -0.00744 0.01306 0.35701 54 A28 0.00252 -0.01186 -0.00016 0.35873 55 A29 0.00254 -0.01354 -0.00304 0.35914 56 A30 -0.00238 0.01245 0.00403 0.36737 57 A31 0.01126 -0.00638 -0.09470 0.41436 58 A32 0.01659 -0.01708 -0.02530 0.46631 59 A33 -0.00840 -0.00987 0.10967 0.51406 60 A34 0.14797 -0.14000 -0.00493 0.54264 61 A35 0.00936 0.01222 0.06448 0.60941 62 A36 -0.02176 -0.00221 0.00269 0.93177 63 A37 -0.01328 0.01090 0.00912 0.94216 64 A38 0.01082 0.01422 0.000001000.00000 65 A39 0.03922 -0.00943 0.000001000.00000 66 A40 0.10298 -0.09255 0.000001000.00000 67 A41 0.01218 0.01740 0.000001000.00000 68 A42 -0.00404 -0.03917 0.000001000.00000 69 A43 -0.00338 0.00906 0.000001000.00000 70 A44 -0.01718 0.04442 0.000001000.00000 71 A45 -0.05155 0.09349 0.000001000.00000 72 A46 0.00267 -0.00092 0.000001000.00000 73 A47 0.00095 -0.00767 0.000001000.00000 74 A48 -0.00351 0.00860 0.000001000.00000 75 A49 -0.00204 -0.00172 0.000001000.00000 76 A50 0.00550 0.00073 0.000001000.00000 77 A51 -0.00303 0.00125 0.000001000.00000 78 D1 -0.02442 0.00445 0.000001000.00000 79 D2 0.16489 -0.17528 0.000001000.00000 80 D3 0.09290 -0.09750 0.000001000.00000 81 D4 -0.00779 0.06286 0.000001000.00000 82 D5 0.18151 -0.11687 0.000001000.00000 83 D6 0.10953 -0.03909 0.000001000.00000 84 D7 -0.01144 -0.02305 0.000001000.00000 85 D8 -0.00394 0.07891 0.000001000.00000 86 D9 -0.02627 -0.08183 0.000001000.00000 87 D10 -0.01877 0.02012 0.000001000.00000 88 D11 0.17104 -0.17122 0.000001000.00000 89 D12 -0.01650 0.00675 0.000001000.00000 90 D13 -0.13983 0.15639 0.000001000.00000 91 D14 -0.14412 0.14908 0.000001000.00000 92 D15 -0.12858 0.13280 0.000001000.00000 93 D16 0.04227 -0.01670 0.000001000.00000 94 D17 0.03798 -0.02401 0.000001000.00000 95 D18 0.05352 -0.04028 0.000001000.00000 96 D19 -0.04646 0.00575 0.000001000.00000 97 D20 -0.05075 -0.00155 0.000001000.00000 98 D21 -0.03521 -0.01783 0.000001000.00000 99 D22 0.02027 0.01583 0.000001000.00000 100 D23 0.02962 -0.04424 0.000001000.00000 101 D24 0.00402 0.00066 0.000001000.00000 102 D25 0.02709 0.01233 0.000001000.00000 103 D26 0.03644 -0.04774 0.000001000.00000 104 D27 0.01084 -0.00284 0.000001000.00000 105 D28 0.03381 0.01328 0.000001000.00000 106 D29 0.04315 -0.04679 0.000001000.00000 107 D30 0.01755 -0.00190 0.000001000.00000 108 D31 -0.00252 0.07118 0.000001000.00000 109 D32 -0.01097 -0.03163 0.000001000.00000 110 D33 -0.16142 0.22912 0.000001000.00000 111 D34 -0.16987 0.12631 0.000001000.00000 112 D35 -0.04299 0.09705 0.000001000.00000 113 D36 -0.05143 -0.00576 0.000001000.00000 114 D37 0.16371 -0.19340 0.000001000.00000 115 D38 0.15358 -0.19021 0.000001000.00000 116 D39 0.16528 -0.22106 0.000001000.00000 117 D40 0.01118 -0.03861 0.000001000.00000 118 D41 0.00105 -0.03542 0.000001000.00000 119 D42 0.01275 -0.06627 0.000001000.00000 120 D43 0.02019 0.00039 0.000001000.00000 121 D44 0.01006 0.00358 0.000001000.00000 122 D45 0.02176 -0.02728 0.000001000.00000 123 D46 0.04975 -0.04383 0.000001000.00000 124 D47 0.03905 -0.01291 0.000001000.00000 125 D48 0.03589 -0.02845 0.000001000.00000 126 D49 0.02518 -0.01819 0.000001000.00000 127 D50 0.01448 0.01273 0.000001000.00000 128 D51 0.01132 -0.00281 0.000001000.00000 129 D52 0.02637 -0.00950 0.000001000.00000 130 D53 0.01567 0.02142 0.000001000.00000 131 D54 0.01252 0.00588 0.000001000.00000 132 D55 0.21381 -0.15262 0.000001000.00000 133 D56 -0.02226 0.04048 0.000001000.00000 134 D57 -0.01776 0.04403 0.000001000.00000 135 D58 -0.03142 0.05223 0.000001000.00000 136 D59 -0.02363 0.01256 0.000001000.00000 137 D60 -0.01914 0.01612 0.000001000.00000 138 D61 -0.03279 0.02431 0.000001000.00000 139 D62 -0.01083 0.01332 0.000001000.00000 140 D63 -0.00633 0.01688 0.000001000.00000 141 D64 -0.01999 0.02507 0.000001000.00000 142 D65 0.00949 0.00781 0.000001000.00000 143 D66 0.00426 0.00766 0.000001000.00000 144 D67 -0.00984 -0.00547 0.000001000.00000 145 D68 -0.00219 -0.00063 0.000001000.00000 146 D69 -0.03264 0.00024 0.000001000.00000 147 D70 -0.18456 0.13062 0.000001000.00000 148 D71 -0.00163 0.02059 0.000001000.00000 149 D72 0.14443 -0.18490 0.000001000.00000 150 D73 -0.00749 -0.05451 0.000001000.00000 151 D74 0.17544 -0.16454 0.000001000.00000 152 D75 -0.03169 -0.01567 0.000001000.00000 153 D76 -0.18361 0.11472 0.000001000.00000 154 D77 -0.00068 0.00469 0.000001000.00000 155 D78 0.01862 0.01522 0.000001000.00000 156 D79 0.22293 -0.17814 0.000001000.00000 157 D80 0.00476 -0.00706 0.000001000.00000 158 D81 0.01069 -0.00717 0.000001000.00000 159 D82 -0.00573 -0.00754 0.000001000.00000 160 D83 0.00020 -0.00765 0.000001000.00000 161 D84 -0.17975 0.15479 0.000001000.00000 162 D85 -0.17382 0.15468 0.000001000.00000 163 D86 0.05471 0.00033 0.000001000.00000 164 D87 0.04566 -0.00513 0.000001000.00000 165 D88 0.00684 -0.00026 0.000001000.00000 166 D89 -0.00222 -0.00572 0.000001000.00000 167 D90 0.19220 -0.10405 0.000001000.00000 168 D91 0.18314 -0.10951 0.000001000.00000 RFO step: Lambda0=4.225889681D-03 Lambda=-7.35566344D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.03523895 RMS(Int)= 0.00411203 Iteration 2 RMS(Cart)= 0.00676567 RMS(Int)= 0.00041220 Iteration 3 RMS(Cart)= 0.00001277 RMS(Int)= 0.00041210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51725 0.03932 0.00000 0.02632 0.02616 2.54342 R2 2.72309 -0.02567 0.00000 -0.00038 -0.00102 2.72207 R3 2.05518 -0.00142 0.00000 -0.00021 -0.00021 2.05497 R4 2.05519 -0.00987 0.00000 -0.00412 -0.00445 2.05074 R5 2.82145 0.01635 0.00000 0.00840 0.00843 2.82989 R6 4.02297 0.08071 0.00000 0.06920 0.06978 4.09274 R7 2.54494 0.03293 0.00000 -0.00382 -0.00436 2.54059 R8 2.05434 -0.00037 0.00000 0.00125 0.00125 2.05559 R9 2.85474 0.01192 0.00000 -0.01436 -0.01480 2.83994 R10 3.92529 0.09121 0.00000 0.25907 0.25906 4.18435 R11 2.05337 -0.00168 0.00000 0.00040 0.00040 2.05376 R12 8.06597 0.01428 0.00000 0.01771 0.01812 8.08409 R13 2.07177 0.00147 0.00000 0.00063 0.00063 2.07241 R14 2.06902 -0.00029 0.00000 -0.00225 -0.00225 2.06676 R15 2.94619 -0.01172 0.00000 -0.00163 -0.00212 2.94407 R16 2.07691 0.00048 0.00000 0.00020 0.00020 2.07711 R17 2.07720 -0.00164 0.00000 0.00045 0.00045 2.07766 R18 2.64452 0.00055 0.00000 0.01537 0.01531 2.65982 R19 2.66779 -0.00018 0.00000 -0.01126 -0.01126 2.65653 R20 2.56684 0.01175 0.00000 0.00505 0.00588 2.57273 R21 2.02001 -0.01115 0.00000 -0.00667 -0.00711 2.01290 R22 2.79009 0.00005 0.00000 -0.01895 -0.01900 2.77109 R23 2.03059 -0.00394 0.00000 0.00705 0.00705 2.03764 R24 2.77031 0.00145 0.00000 0.00879 0.00888 2.77919 R25 2.27002 0.00289 0.00000 0.00118 0.00118 2.27120 R26 2.27027 0.00259 0.00000 0.00083 0.00083 2.27109 A1 2.15712 -0.01273 0.00000 -0.01059 -0.01106 2.14606 A2 2.09351 0.00575 0.00000 0.00304 0.00305 2.09656 A3 2.02669 0.00646 0.00000 0.00390 0.00377 2.03046 A4 2.13231 -0.00639 0.00000 0.00011 0.00008 2.13239 A5 2.08349 0.01178 0.00000 -0.00553 -0.00615 2.07733 A6 1.36811 0.03329 0.00000 0.03015 0.03030 1.39841 A7 2.06726 -0.00568 0.00000 0.00507 0.00546 2.07272 A8 1.77843 -0.01537 0.00000 -0.03578 -0.03577 1.74266 A9 1.58246 0.00028 0.00000 0.02491 0.02526 1.60772 A10 2.12202 -0.00998 0.00000 -0.01568 -0.01578 2.10624 A11 2.08753 0.01320 0.00000 0.03256 0.03182 2.11934 A12 1.37136 0.03296 0.00000 -0.01837 -0.01827 1.35309 A13 2.06296 -0.00594 0.00000 -0.01090 -0.01087 2.05208 A14 1.92626 -0.01342 0.00000 0.00748 0.00791 1.93417 A15 1.55189 0.00079 0.00000 -0.01824 -0.01839 1.53350 A16 2.13505 -0.00726 0.00000 -0.00499 -0.00593 2.12912 A17 2.05044 0.00309 0.00000 0.00636 0.00648 2.05693 A18 2.09421 0.00366 0.00000 0.00180 0.00188 2.09609 A19 0.58112 0.01445 0.00000 0.03188 0.03224 0.61336 A20 1.87200 0.00263 0.00000 -0.00443 -0.00407 1.86794 A21 1.90799 0.00436 0.00000 0.01725 0.01748 1.92547 A22 2.02664 -0.00604 0.00000 -0.01845 -0.01964 2.00700 A23 1.83313 -0.00220 0.00000 -0.00398 -0.00411 1.82902 A24 1.90902 0.00089 0.00000 -0.00427 -0.00385 1.90517 A25 1.90510 0.00069 0.00000 0.01468 0.01484 1.91993 A26 2.03516 -0.00553 0.00000 0.00540 0.00440 2.03956 A27 1.87547 0.00117 0.00000 -0.00439 -0.00431 1.87116 A28 1.87939 0.00671 0.00000 0.00027 0.00080 1.88019 A29 1.92976 0.00083 0.00000 -0.00510 -0.00439 1.92537 A30 1.91625 -0.00143 0.00000 0.00338 0.00326 1.91951 A31 1.81418 -0.00113 0.00000 -0.00017 -0.00030 1.81388 A32 1.90253 0.00337 0.00000 0.00121 0.00126 1.90378 A33 1.96710 -0.01702 0.00000 -0.04561 -0.04539 1.92170 A34 1.15689 0.01248 0.00000 0.01376 0.01394 1.17083 A35 1.77435 0.01332 0.00000 0.01484 0.01444 1.78879 A36 2.21020 -0.00220 0.00000 0.00379 0.00380 2.21400 A37 1.89641 -0.00052 0.00000 0.00197 0.00211 1.89852 A38 2.16657 0.00124 0.00000 -0.00338 -0.00366 2.16291 A39 1.92289 -0.01098 0.00000 0.00439 0.00490 1.92778 A40 1.22245 0.00654 0.00000 0.06233 0.06227 1.28472 A41 1.75064 0.01150 0.00000 -0.00416 -0.00410 1.74655 A42 2.17850 0.00476 0.00000 -0.01780 -0.01895 2.15955 A43 1.88846 -0.00202 0.00000 -0.00078 -0.00127 1.88719 A44 2.20689 -0.00397 0.00000 0.00859 0.00751 2.21439 A45 0.86289 0.00647 0.00000 -0.00352 -0.00354 0.85935 A46 1.86452 -0.00067 0.00000 0.00022 0.00016 1.86469 A47 2.13446 -0.00143 0.00000 -0.01182 -0.01186 2.12260 A48 2.28398 0.00208 0.00000 0.01124 0.01119 2.29517 A49 1.87133 -0.00016 0.00000 -0.00342 -0.00320 1.86813 A50 2.11880 -0.00087 0.00000 0.00446 0.00436 2.12316 A51 2.29164 0.00111 0.00000 -0.00119 -0.00131 2.29033 D1 -2.96396 -0.00005 0.00000 0.02505 0.02506 -2.93891 D2 0.19507 0.01954 0.00000 0.04936 0.04953 0.24459 D3 -1.27353 0.00279 0.00000 0.00087 0.00111 -1.27242 D4 0.05683 -0.00493 0.00000 -0.01220 -0.01207 0.04477 D5 -3.06732 0.01466 0.00000 0.01210 0.01240 -3.05492 D6 1.74726 -0.00209 0.00000 -0.03639 -0.03602 1.71125 D7 0.06108 0.00051 0.00000 -0.06577 -0.06510 -0.00402 D8 3.11291 -0.00588 0.00000 -0.02494 -0.02451 3.08840 D9 -2.96397 0.00521 0.00000 -0.02982 -0.02928 -2.99324 D10 0.08787 -0.00119 0.00000 0.01102 0.01130 0.09918 D11 1.77695 0.01857 0.00000 -0.01053 -0.00986 1.76708 D12 -1.38193 -0.00068 0.00000 -0.03472 -0.03438 -1.41631 D13 -0.28349 -0.01967 0.00000 -0.06082 -0.06142 -0.34491 D14 1.89307 -0.02163 0.00000 -0.06732 -0.06765 1.82542 D15 -2.44527 -0.01927 0.00000 -0.06943 -0.06963 -2.51490 D16 2.87489 -0.00079 0.00000 -0.03737 -0.03775 2.83714 D17 -1.23174 -0.00275 0.00000 -0.04387 -0.04398 -1.27571 D18 0.71311 -0.00039 0.00000 -0.04598 -0.04596 0.66715 D19 1.06092 0.01751 0.00000 -0.01106 -0.01177 1.04915 D20 -3.04570 0.01555 0.00000 -0.01756 -0.01799 -3.06370 D21 -1.10086 0.01791 0.00000 -0.01967 -0.01998 -1.12083 D22 0.97295 -0.00097 0.00000 -0.01398 -0.01386 0.95909 D23 3.08329 0.00780 0.00000 -0.02105 -0.02043 3.06286 D24 -1.01485 -0.00027 0.00000 -0.01269 -0.01221 -1.02705 D25 3.08153 -0.00171 0.00000 -0.00610 -0.00665 3.07487 D26 -1.09132 0.00706 0.00000 -0.01317 -0.01323 -1.10454 D27 1.09373 -0.00102 0.00000 -0.00481 -0.00500 1.08873 D28 -1.11961 -0.00951 0.00000 0.00059 0.00000 -1.11962 D29 0.99073 -0.00074 0.00000 -0.00647 -0.00658 0.98415 D30 -3.10741 -0.00882 0.00000 0.00188 0.00165 -3.10576 D31 3.09761 -0.00123 0.00000 0.03910 0.03911 3.13671 D32 0.04796 0.00537 0.00000 -0.00295 -0.00258 0.04537 D33 -0.20339 -0.02189 0.00000 0.08247 0.08309 -0.12030 D34 3.03014 -0.01529 0.00000 0.04043 0.04140 3.07154 D35 1.22993 -0.00485 0.00000 0.04062 0.03963 1.26957 D36 -1.81972 0.00175 0.00000 -0.00143 -0.00206 -1.82177 D37 -2.04897 0.02117 0.00000 -0.06802 -0.06867 -2.11764 D38 2.25553 0.02024 0.00000 -0.06954 -0.07032 2.18521 D39 0.09142 0.02026 0.00000 -0.08966 -0.08975 0.00167 D40 0.93859 0.00075 0.00000 -0.02672 -0.02661 0.91198 D41 -1.04010 -0.00017 0.00000 -0.02824 -0.02826 -1.06836 D42 3.07897 -0.00015 0.00000 -0.04836 -0.04768 3.03129 D43 2.90440 -0.01547 0.00000 -0.03076 -0.02991 2.87449 D44 0.92572 -0.01640 0.00000 -0.03228 -0.03156 0.89415 D45 -1.23840 -0.01638 0.00000 -0.05239 -0.05099 -1.28938 D46 -1.08398 0.00025 0.00000 -0.02639 -0.02666 -1.11064 D47 3.07840 -0.00447 0.00000 -0.04546 -0.04550 3.03291 D48 0.94291 -0.00021 0.00000 -0.03552 -0.03585 0.90706 D49 3.11068 0.00033 0.00000 -0.00377 -0.00383 3.10685 D50 0.98987 -0.00439 0.00000 -0.02284 -0.02266 0.96721 D51 -1.14562 -0.00014 0.00000 -0.01290 -0.01302 -1.15864 D52 1.01962 0.00900 0.00000 0.01422 0.01417 1.03379 D53 -1.10119 0.00428 0.00000 -0.00485 -0.00466 -1.10586 D54 3.04650 0.00853 0.00000 0.00509 0.00498 3.05148 D55 -1.83956 -0.01457 0.00000 -0.03417 -0.03400 -1.87356 D56 0.14293 -0.00165 0.00000 0.07889 0.07831 0.22124 D57 -2.00580 0.00034 0.00000 0.08497 0.08447 -1.92133 D58 2.28568 0.00205 0.00000 0.08610 0.08545 2.37113 D59 2.26375 -0.00178 0.00000 0.05649 0.05642 2.32017 D60 0.11503 0.00021 0.00000 0.06258 0.06258 0.17761 D61 -1.87668 0.00192 0.00000 0.06371 0.06357 -1.81312 D62 -2.02268 -0.00354 0.00000 0.05743 0.05750 -1.96519 D63 2.11177 -0.00154 0.00000 0.06351 0.06366 2.17543 D64 0.12007 0.00016 0.00000 0.06464 0.06464 0.18471 D65 -0.04082 -0.00050 0.00000 -0.00747 -0.00761 -0.04843 D66 3.12125 0.00014 0.00000 0.00893 0.00867 3.12991 D67 0.05343 0.00014 0.00000 0.01344 0.01353 0.06695 D68 -3.13916 0.00159 0.00000 0.01047 0.01080 -3.12836 D69 0.07544 -0.00119 0.00000 0.00838 0.00822 0.08366 D70 -1.30681 -0.00345 0.00000 -0.06752 -0.06698 -1.37379 D71 1.97345 0.00602 0.00000 0.00522 0.00512 1.97857 D72 1.41195 0.00282 0.00000 -0.00348 -0.00380 1.40814 D73 0.02970 0.00055 0.00000 -0.07938 -0.07900 -0.04931 D74 -2.97323 0.01003 0.00000 -0.00664 -0.00691 -2.98014 D75 -1.87713 -0.00791 0.00000 0.01356 0.01345 -1.86367 D76 3.02381 -0.01017 0.00000 -0.06234 -0.06175 2.96206 D77 0.02089 -0.00070 0.00000 0.01040 0.01035 0.03123 D78 -0.59936 -0.01165 0.00000 0.00362 0.00377 -0.59558 D79 2.71125 0.00085 0.00000 -0.01645 -0.01652 2.69473 D80 -2.06623 0.01360 0.00000 0.04132 0.04134 -2.02489 D81 1.05248 0.01283 0.00000 0.02260 0.02243 1.07491 D82 0.01172 0.00069 0.00000 -0.00228 -0.00220 0.00952 D83 3.13043 -0.00008 0.00000 -0.02100 -0.02111 3.10932 D84 3.01037 -0.01006 0.00000 0.01496 0.01519 3.02556 D85 -0.15411 -0.01083 0.00000 -0.00376 -0.00372 -0.15783 D86 1.96801 -0.00728 0.00000 -0.01223 -0.01183 1.95618 D87 -1.11564 -0.00884 0.00000 -0.00907 -0.00896 -1.12460 D88 -0.04590 0.00047 0.00000 -0.01496 -0.01497 -0.06087 D89 -3.12955 -0.00109 0.00000 -0.01180 -0.01211 3.14153 D90 -3.04596 0.00925 0.00000 0.06198 0.06274 -2.98322 D91 0.15359 0.00769 0.00000 0.06513 0.06560 0.21919 Item Value Threshold Converged? Maximum Force 0.091207 0.000450 NO RMS Force 0.013827 0.000300 NO Maximum Displacement 0.220383 0.001800 NO RMS Displacement 0.040221 0.001200 NO Predicted change in Energy=-2.972629D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290425 1.601539 -0.043157 2 6 0 -1.039772 1.451889 -0.183435 3 6 0 0.790569 -0.778106 -0.189494 4 6 0 1.208719 0.491748 -0.047763 5 1 0 0.733418 2.594384 -0.066698 6 1 0 -1.700329 2.293997 -0.362853 7 1 0 1.503293 -1.599842 -0.194459 8 1 0 2.270885 0.711295 0.021113 9 6 0 -0.671579 -1.125308 -0.198398 10 1 0 -0.838842 -1.831820 0.623520 11 1 0 -0.923519 -1.685132 -1.103533 12 6 0 -1.636902 0.086594 -0.035297 13 1 0 -2.130174 0.052150 0.946358 14 1 0 -2.466977 0.004739 -0.751579 15 8 0 1.649074 2.014264 -2.648309 16 6 0 0.522927 0.043892 -2.228034 17 6 0 -0.403680 1.041211 -2.212563 18 1 0 0.335345 -1.003304 -2.175147 19 1 0 -1.467875 0.869474 -2.186640 20 6 0 1.838707 0.626418 -2.510364 21 8 0 2.930078 0.128932 -2.587153 22 6 0 0.278879 2.304936 -2.528822 23 8 0 -0.138220 3.427957 -2.624749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345919 0.000000 3 C 2.436036 2.884972 0.000000 4 C 1.440459 2.448672 1.344421 0.000000 5 H 1.087445 2.112611 3.375208 2.155770 0.000000 6 H 2.131855 1.085206 3.958843 3.436560 2.470034 7 H 3.426774 3.972451 1.087773 2.117319 4.266211 8 H 2.172301 3.398643 2.110452 1.086803 2.432599 9 C 2.895729 2.603409 1.502832 2.484569 3.978375 10 H 3.675277 3.387373 2.103874 3.168927 4.747598 11 H 3.660637 3.271238 2.143889 3.224887 4.704755 12 C 2.451471 1.497511 2.581491 2.874346 3.450857 13 H 3.039580 2.103491 3.241947 3.511372 3.960984 14 H 3.264184 2.110437 3.397116 3.774027 4.173470 15 O 2.966999 3.690767 3.818394 3.045456 2.799942 16 C 2.693326 2.933406 2.214262 2.329048 3.349729 17 C 2.345650 2.165787 2.971356 2.754651 2.882720 18 H 3.366394 3.447585 2.049576 2.742941 4.188959 19 H 2.867413 2.129627 3.435649 3.446974 3.509296 20 C 3.071668 3.792314 2.908216 2.545471 3.326568 21 O 3.950729 4.825743 3.339010 3.089209 4.154089 22 C 2.583298 2.822653 3.903771 3.210593 2.520405 23 O 3.191262 3.267669 4.948140 4.132364 2.828114 6 7 8 9 10 6 H 0.000000 7 H 5.045149 0.000000 8 H 4.292193 2.444795 0.000000 9 C 3.574496 2.226042 3.475541 0.000000 10 H 4.328679 2.491685 4.062109 1.096670 0.000000 11 H 4.121347 2.592895 4.148724 1.093684 1.735338 12 C 2.232475 3.567943 3.957807 1.557934 2.179737 13 H 2.631478 4.151219 4.545313 2.196446 2.306753 14 H 2.445313 4.318346 4.852177 2.192367 2.813303 15 O 4.064487 4.370857 3.034830 4.609165 5.629116 16 C 3.672157 2.792562 2.925653 2.629314 3.674788 17 C 2.583060 3.832030 3.500208 2.970259 4.060424 18 H 4.277916 2.375518 3.392599 2.221782 3.146059 19 H 2.325833 4.346740 4.344828 2.926833 3.948377 20 C 4.462891 3.229884 2.569505 3.836048 4.799315 21 O 5.574557 3.278622 2.752587 4.500134 5.325198 22 C 2.934076 4.711234 3.606931 4.254506 5.319710 23 O 2.973587 5.820622 4.492731 5.186895 6.221526 11 12 13 14 15 11 H 0.000000 12 C 2.188391 0.000000 13 H 2.945542 1.099158 0.000000 14 H 2.315556 1.099448 1.731668 0.000000 15 O 4.763412 4.619673 5.572632 4.957585 0.000000 16 C 2.519173 3.078113 4.137121 3.334813 2.308073 17 C 2.988834 2.678175 3.733337 2.732388 2.313115 18 H 1.788291 3.107506 4.115405 3.300865 3.324979 19 H 2.827624 2.295594 3.304896 1.950737 3.352469 20 C 3.866824 4.300840 5.294405 4.692411 1.407518 21 O 4.510230 5.231737 6.172337 5.702014 2.280173 22 C 4.404299 3.848237 4.791185 3.998653 1.405774 23 O 5.392075 4.485089 5.302524 4.544260 2.278926 16 17 18 19 20 16 C 0.000000 17 C 1.361427 0.000000 18 H 1.065178 2.174305 0.000000 19 H 2.155596 1.078275 2.599814 0.000000 20 C 1.466398 2.299790 2.242423 3.331269 0.000000 21 O 2.435278 3.476566 2.860831 4.477813 1.201866 22 C 2.293981 1.470682 3.327571 2.286654 2.291468 23 O 3.470792 2.436580 4.479117 2.916463 3.430735 21 22 23 21 O 0.000000 22 C 3.430343 0.000000 23 O 4.505490 1.201812 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544160 -0.635664 1.287228 2 6 0 1.247771 -1.444873 0.473834 3 6 0 1.421348 1.431941 0.343924 4 6 0 0.625502 0.801148 1.224943 5 1 0 -0.229385 -1.047634 1.931001 6 1 0 1.045775 -2.508632 0.401126 7 1 0 1.462858 2.518465 0.312420 8 1 0 -0.017090 1.375288 1.887196 9 6 0 2.386126 0.673441 -0.523478 10 1 0 3.388074 1.062343 -0.305439 11 1 0 2.217369 0.911592 -1.577495 12 6 0 2.381397 -0.870965 -0.318669 13 1 0 3.313469 -1.194534 0.165783 14 1 0 2.399509 -1.379242 -1.293406 15 8 0 -2.124106 0.024886 0.170487 16 6 0 -0.209111 0.668923 -0.945403 17 6 0 -0.220013 -0.692371 -0.929729 18 1 0 0.474351 1.296342 -1.468691 19 1 0 0.461249 -1.303248 -1.500157 20 6 0 -1.410073 1.158482 -0.261048 21 8 0 -1.789805 2.272544 -0.017836 22 6 0 -1.457612 -1.132481 -0.268249 23 8 0 -1.882733 -2.231958 -0.034208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2889025 0.9354888 0.6646002 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.1551411830 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= 215 RedAO= T EigKep= 7.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.002950 -0.007059 0.008636 Ang= 1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.613922040 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0079 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 0.030641226 0.013060629 0.043994218 2 6 0.006619446 -0.011030595 0.007941933 3 6 -0.008034637 -0.002909474 0.011993092 4 6 0.005318772 0.026641234 0.051162219 5 1 -0.001726204 -0.000377553 0.001818795 6 1 0.000021460 0.001647361 0.004628559 7 1 0.000232546 0.000428175 -0.004636574 8 1 -0.001434607 -0.000606581 0.000489616 9 6 -0.008525527 -0.005300559 0.017891557 10 1 -0.002289195 0.000015808 0.001385679 11 1 -0.001704250 -0.003116215 0.001941427 12 6 -0.018534503 -0.004832361 0.006993018 13 1 0.001949210 -0.001286734 0.001496654 14 1 -0.000435185 -0.003890302 0.003071548 15 8 -0.001299400 -0.000238225 0.001131978 16 6 -0.000002953 -0.001253104 -0.048414472 17 6 -0.007013740 -0.012800032 -0.043545067 18 1 0.005876581 -0.004502060 -0.020328877 19 1 0.001379578 0.009110665 -0.016303317 20 6 -0.002166606 0.001507576 -0.010984182 21 8 0.001737755 -0.000346627 -0.002136018 22 6 0.000056241 -0.001033564 -0.007168804 23 8 -0.000666009 0.001112539 -0.002422983 ------------------------------------------------------------------- Cartesian Forces: Max 0.051162219 RMS 0.013865557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071006187 RMS 0.010520187 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03106 0.00041 0.00229 0.00618 0.00846 Eigenvalues --- 0.01062 0.01317 0.01613 0.01738 0.01812 Eigenvalues --- 0.01864 0.02644 0.02805 0.02991 0.03230 Eigenvalues --- 0.03517 0.03651 0.03890 0.04392 0.04574 Eigenvalues --- 0.04797 0.05301 0.06023 0.06767 0.08289 Eigenvalues --- 0.08414 0.08781 0.09196 0.09512 0.11318 Eigenvalues --- 0.11860 0.11953 0.12205 0.14671 0.15071 Eigenvalues --- 0.16674 0.18920 0.20587 0.22325 0.23194 Eigenvalues --- 0.24860 0.25112 0.25636 0.27830 0.28939 Eigenvalues --- 0.29910 0.31481 0.31721 0.31792 0.32899 Eigenvalues --- 0.33120 0.33955 0.35639 0.35872 0.35915 Eigenvalues --- 0.36694 0.39307 0.46412 0.50251 0.54248 Eigenvalues --- 0.60316 0.93175 0.942091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D33 D79 D72 1 0.37672 0.34174 0.19742 -0.19446 -0.19327 D2 D39 D13 D74 D37 1 -0.18792 -0.18768 0.17471 -0.17308 -0.17091 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04345 -0.09787 -0.00323 -0.03106 2 R2 -0.05648 0.14979 0.00355 0.00041 3 R3 -0.00042 0.00091 0.00881 0.00229 4 R4 -0.00099 -0.00401 0.00527 0.00618 5 R5 0.02007 -0.01851 0.00309 0.00846 6 R6 -0.30000 0.34174 0.00072 0.01062 7 R7 0.05006 -0.09413 -0.00211 0.01317 8 R8 0.00165 -0.00021 -0.00759 0.01613 9 R9 0.01610 -0.00732 0.00482 0.01738 10 R10 -0.41412 0.37672 0.01103 0.01812 11 R11 -0.00022 -0.00044 -0.00305 0.01864 12 R12 0.06796 -0.02883 -0.00625 0.02644 13 R13 -0.00095 -0.00320 0.00445 0.02805 14 R14 0.00083 -0.00100 0.00851 0.02991 15 R15 -0.00160 0.02867 -0.00299 0.03230 16 R16 -0.00170 -0.00180 0.00336 0.03517 17 R17 -0.00092 0.00134 -0.00439 0.03651 18 R18 0.00643 0.01223 -0.00463 0.03890 19 R19 0.00559 0.00302 -0.00561 0.04392 20 R20 0.06709 -0.06081 -0.00252 0.04574 21 R21 0.00345 -0.02018 0.00373 0.04797 22 R22 0.01461 -0.01114 0.00182 0.05301 23 R23 0.00590 -0.01720 0.01816 0.06023 24 R24 0.01096 -0.00822 0.01589 0.06767 25 R25 -0.00131 0.00309 0.00017 0.08289 26 R26 -0.00129 0.00272 -0.00026 0.08414 27 A1 -0.01385 0.02376 0.00900 0.08781 28 A2 -0.00177 0.01095 0.01834 0.09196 29 A3 0.01823 -0.02508 0.02376 0.09512 30 A4 0.00756 0.00809 -0.00107 0.11318 31 A5 -0.00316 0.00283 0.00360 0.11860 32 A6 0.05909 -0.13010 -0.01457 0.11953 33 A7 -0.01071 -0.00472 -0.01326 0.12205 34 A8 0.07127 -0.00850 -0.00005 0.14671 35 A9 0.02086 -0.00855 0.00578 0.15071 36 A10 -0.00113 0.02399 -0.01289 0.16674 37 A11 0.00120 -0.01100 -0.01016 0.18920 38 A12 0.09797 -0.13415 0.01886 0.20587 39 A13 -0.01542 0.00075 -0.00139 0.22325 40 A14 -0.01682 0.04178 -0.02614 0.23194 41 A15 0.05085 -0.02578 0.00745 0.24860 42 A16 -0.00513 0.00523 -0.01708 0.25112 43 A17 0.01004 -0.01634 0.00781 0.25636 44 A18 -0.00482 0.01477 -0.00809 0.27830 45 A19 -0.03339 0.00242 0.01441 0.28939 46 A20 0.00127 -0.01267 0.01005 0.29910 47 A21 -0.00361 -0.00300 0.00075 0.31481 48 A22 -0.00695 0.01776 0.01336 0.31721 49 A23 0.00867 0.00315 -0.02546 0.31792 50 A24 0.00639 -0.01481 -0.00064 0.32899 51 A25 -0.00390 0.00738 -0.00393 0.33120 52 A26 -0.01406 0.01764 0.01379 0.33955 53 A27 0.00401 -0.00818 0.01606 0.35639 54 A28 0.00189 -0.00643 -0.00029 0.35872 55 A29 0.00266 -0.01213 -0.00195 0.35915 56 A30 -0.00241 0.01147 0.00202 0.36694 57 A31 0.01093 -0.00525 -0.08064 0.39307 58 A32 0.01549 -0.01748 -0.02169 0.46412 59 A33 -0.00117 -0.00354 0.06446 0.50251 60 A34 0.14116 -0.14519 -0.00229 0.54248 61 A35 0.00587 0.00505 0.03779 0.60316 62 A36 -0.01792 -0.01113 0.00204 0.93175 63 A37 -0.01315 0.01013 0.00567 0.94209 64 A38 0.01018 0.02212 0.000001000.00000 65 A39 0.03854 -0.01722 0.000001000.00000 66 A40 0.09113 -0.10809 0.000001000.00000 67 A41 0.01091 0.02007 0.000001000.00000 68 A42 -0.00814 -0.01973 0.000001000.00000 69 A43 -0.00260 0.00968 0.000001000.00000 70 A44 -0.02354 0.03663 0.000001000.00000 71 A45 -0.05206 0.10888 0.000001000.00000 72 A46 0.00263 -0.00153 0.000001000.00000 73 A47 0.00287 -0.00445 0.000001000.00000 74 A48 -0.00519 0.00628 0.000001000.00000 75 A49 -0.00153 -0.00017 0.000001000.00000 76 A50 0.00464 -0.00081 0.000001000.00000 77 A51 -0.00265 0.00125 0.000001000.00000 78 D1 -0.02784 -0.01284 0.000001000.00000 79 D2 0.15052 -0.18792 0.000001000.00000 80 D3 0.09226 -0.10391 0.000001000.00000 81 D4 -0.00594 0.05970 0.000001000.00000 82 D5 0.17241 -0.11538 0.000001000.00000 83 D6 0.11415 -0.03137 0.000001000.00000 84 D7 -0.00203 0.00059 0.000001000.00000 85 D8 -0.00008 0.08681 0.000001000.00000 86 D9 -0.02160 -0.07224 0.000001000.00000 87 D10 -0.01965 0.01398 0.000001000.00000 88 D11 0.16702 -0.15690 0.000001000.00000 89 D12 -0.01071 0.01791 0.000001000.00000 90 D13 -0.12480 0.17471 0.000001000.00000 91 D14 -0.12808 0.16452 0.000001000.00000 92 D15 -0.11284 0.15177 0.000001000.00000 93 D16 0.04696 0.00537 0.000001000.00000 94 D17 0.04368 -0.00483 0.000001000.00000 95 D18 0.05892 -0.01757 0.000001000.00000 96 D19 -0.04532 0.02078 0.000001000.00000 97 D20 -0.04859 0.01058 0.000001000.00000 98 D21 -0.03335 -0.00216 0.000001000.00000 99 D22 0.02401 0.02065 0.000001000.00000 100 D23 0.03423 -0.02650 0.000001000.00000 101 D24 0.00782 0.00617 0.000001000.00000 102 D25 0.03046 0.01706 0.000001000.00000 103 D26 0.04068 -0.03009 0.000001000.00000 104 D27 0.01427 0.00258 0.000001000.00000 105 D28 0.03417 0.00913 0.000001000.00000 106 D29 0.04439 -0.03802 0.000001000.00000 107 D30 0.01798 -0.00535 0.000001000.00000 108 D31 -0.00844 0.05420 0.000001000.00000 109 D32 -0.01084 -0.03305 0.000001000.00000 110 D33 -0.16949 0.19742 0.000001000.00000 111 D34 -0.17188 0.11017 0.000001000.00000 112 D35 -0.04307 0.08093 0.000001000.00000 113 D36 -0.04547 -0.00632 0.000001000.00000 114 D37 0.17028 -0.17091 0.000001000.00000 115 D38 0.16119 -0.16633 0.000001000.00000 116 D39 0.17489 -0.18768 0.000001000.00000 117 D40 0.01491 -0.03045 0.000001000.00000 118 D41 0.00583 -0.02587 0.000001000.00000 119 D42 0.01952 -0.04721 0.000001000.00000 120 D43 0.02095 0.00322 0.000001000.00000 121 D44 0.01186 0.00780 0.000001000.00000 122 D45 0.02556 -0.01355 0.000001000.00000 123 D46 0.05469 -0.03228 0.000001000.00000 124 D47 0.05088 0.00283 0.000001000.00000 125 D48 0.04215 -0.01959 0.000001000.00000 126 D49 0.02449 -0.01409 0.000001000.00000 127 D50 0.02068 0.02102 0.000001000.00000 128 D51 0.01195 -0.00140 0.000001000.00000 129 D52 0.02297 -0.01120 0.000001000.00000 130 D53 0.01916 0.02391 0.000001000.00000 131 D54 0.01043 0.00150 0.000001000.00000 132 D55 0.21334 -0.14726 0.000001000.00000 133 D56 -0.03293 0.00964 0.000001000.00000 134 D57 -0.02985 0.01743 0.000001000.00000 135 D58 -0.04316 0.02408 0.000001000.00000 136 D59 -0.03124 -0.00575 0.000001000.00000 137 D60 -0.02815 0.00204 0.000001000.00000 138 D61 -0.04147 0.00869 0.000001000.00000 139 D62 -0.01944 -0.00621 0.000001000.00000 140 D63 -0.01635 0.00159 0.000001000.00000 141 D64 -0.02967 0.00824 0.000001000.00000 142 D65 0.01041 0.01381 0.000001000.00000 143 D66 0.00298 0.00600 0.000001000.00000 144 D67 -0.01148 -0.01107 0.000001000.00000 145 D68 -0.00358 -0.00644 0.000001000.00000 146 D69 -0.03233 -0.00524 0.000001000.00000 147 D70 -0.16709 0.14545 0.000001000.00000 148 D71 -0.00278 0.01494 0.000001000.00000 149 D72 0.14190 -0.19327 0.000001000.00000 150 D73 0.00714 -0.04258 0.000001000.00000 151 D74 0.17146 -0.17308 0.000001000.00000 152 D75 -0.03173 -0.01475 0.000001000.00000 153 D76 -0.16649 0.13594 0.000001000.00000 154 D77 -0.00217 0.00544 0.000001000.00000 155 D78 0.01817 0.00805 0.000001000.00000 156 D79 0.21850 -0.19446 0.000001000.00000 157 D80 -0.00133 -0.01423 0.000001000.00000 158 D81 0.00738 -0.00569 0.000001000.00000 159 D82 -0.00526 -0.01154 0.000001000.00000 160 D83 0.00345 -0.00300 0.000001000.00000 161 D84 -0.17516 0.15758 0.000001000.00000 162 D85 -0.16645 0.16612 0.000001000.00000 163 D86 0.05566 -0.00411 0.000001000.00000 164 D87 0.04640 -0.00925 0.000001000.00000 165 D88 0.00892 0.00259 0.000001000.00000 166 D89 -0.00034 -0.00256 0.000001000.00000 167 D90 0.17733 -0.12428 0.000001000.00000 168 D91 0.16807 -0.12943 0.000001000.00000 RFO step: Lambda0=3.323020896D-04 Lambda=-5.71535309D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.03968947 RMS(Int)= 0.00057115 Iteration 2 RMS(Cart)= 0.00059637 RMS(Int)= 0.00032520 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00032520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54342 0.02241 0.00000 0.01068 0.01026 2.55368 R2 2.72207 -0.01838 0.00000 -0.02066 -0.02137 2.70070 R3 2.05497 -0.00109 0.00000 -0.00005 -0.00005 2.05492 R4 2.05074 -0.00701 0.00000 -0.00333 -0.00382 2.04692 R5 2.82989 0.01257 0.00000 0.00602 0.00588 2.83576 R6 4.09274 0.06299 0.00000 0.17081 0.17114 4.26389 R7 2.54059 0.02390 0.00000 0.01602 0.01568 2.55627 R8 2.05559 -0.00015 0.00000 -0.00041 -0.00041 2.05518 R9 2.83994 0.01004 0.00000 0.00492 0.00454 2.84448 R10 4.18435 0.07101 0.00000 0.20501 0.20522 4.38957 R11 2.05376 -0.00149 0.00000 0.00003 0.00003 2.05379 R12 8.08409 0.01215 0.00000 0.07616 0.07676 8.16085 R13 2.07241 0.00138 0.00000 0.00117 0.00117 2.07357 R14 2.06676 0.00038 0.00000 0.00195 0.00195 2.06872 R15 2.94407 -0.00991 0.00000 -0.00946 -0.01002 2.93405 R16 2.07711 0.00050 0.00000 0.00039 0.00039 2.07749 R17 2.07766 -0.00138 0.00000 -0.00217 -0.00217 2.07549 R18 2.65982 -0.00067 0.00000 -0.00140 -0.00154 2.65828 R19 2.65653 -0.00134 0.00000 -0.00472 -0.00479 2.65174 R20 2.57273 0.00467 0.00000 -0.00267 -0.00172 2.57100 R21 2.01290 -0.00590 0.00000 0.00699 0.00630 2.01920 R22 2.77109 0.00215 0.00000 0.00289 0.00287 2.77396 R23 2.03764 -0.00320 0.00000 0.00428 0.00428 2.04193 R24 2.77919 0.00155 0.00000 0.00121 0.00130 2.78049 R25 2.27120 0.00186 0.00000 0.00005 0.00005 2.27124 R26 2.27109 0.00147 0.00000 0.00077 0.00077 2.27186 A1 2.14606 -0.00964 0.00000 -0.01619 -0.01640 2.12966 A2 2.09656 0.00365 0.00000 -0.00053 -0.00056 2.09599 A3 2.03046 0.00544 0.00000 0.01324 0.01314 2.04360 A4 2.13239 -0.00603 0.00000 -0.01237 -0.01252 2.11987 A5 2.07733 0.01060 0.00000 0.01406 0.01395 2.09128 A6 1.39841 0.02595 0.00000 0.03757 0.03698 1.43539 A7 2.07272 -0.00511 0.00000 -0.00233 -0.00220 2.07053 A8 1.74266 -0.01130 0.00000 -0.03555 -0.03537 1.70728 A9 1.60772 -0.00046 0.00000 0.01484 0.01486 1.62258 A10 2.10624 -0.00679 0.00000 -0.00786 -0.00783 2.09841 A11 2.11934 0.00921 0.00000 0.00446 0.00464 2.12398 A12 1.35309 0.02520 0.00000 0.02511 0.02456 1.37765 A13 2.05208 -0.00386 0.00000 0.00332 0.00314 2.05522 A14 1.93417 -0.01002 0.00000 -0.02976 -0.02920 1.90497 A15 1.53350 -0.00078 0.00000 0.00481 0.00467 1.53817 A16 2.12912 -0.00499 0.00000 0.00164 0.00158 2.13070 A17 2.05693 0.00248 0.00000 0.00421 0.00414 2.06107 A18 2.09609 0.00226 0.00000 -0.00663 -0.00667 2.08941 A19 0.61336 0.01122 0.00000 0.03680 0.03709 0.65045 A20 1.86794 0.00242 0.00000 0.00505 0.00523 1.87317 A21 1.92547 0.00240 0.00000 -0.00081 -0.00081 1.92466 A22 2.00700 -0.00406 0.00000 -0.00387 -0.00414 2.00287 A23 1.82902 -0.00155 0.00000 -0.00427 -0.00431 1.82471 A24 1.90517 0.00056 0.00000 0.00085 0.00107 1.90624 A25 1.91993 0.00048 0.00000 0.00303 0.00298 1.92291 A26 2.03956 -0.00570 0.00000 -0.01183 -0.01215 2.02741 A27 1.87116 0.00118 0.00000 -0.00278 -0.00284 1.86831 A28 1.88019 0.00604 0.00000 0.01324 0.01345 1.89364 A29 1.92537 0.00120 0.00000 0.00014 0.00044 1.92581 A30 1.91951 -0.00120 0.00000 0.00019 0.00005 1.91956 A31 1.81388 -0.00088 0.00000 0.00287 0.00282 1.81670 A32 1.90378 0.00132 0.00000 -0.00070 -0.00066 1.90312 A33 1.92170 -0.01199 0.00000 -0.03031 -0.02953 1.89218 A34 1.17083 0.00890 0.00000 0.02611 0.02597 1.19680 A35 1.78879 0.00948 0.00000 0.00095 0.00022 1.78901 A36 2.21400 -0.00123 0.00000 -0.00112 -0.00092 2.21309 A37 1.89852 -0.00046 0.00000 0.00008 0.00009 1.89861 A38 2.16291 0.00077 0.00000 0.00128 0.00107 2.16398 A39 1.92778 -0.00765 0.00000 -0.01340 -0.01302 1.91476 A40 1.28472 0.00413 0.00000 0.04118 0.04078 1.32550 A41 1.74655 0.00816 0.00000 -0.01415 -0.01411 1.73244 A42 2.15955 0.00517 0.00000 0.01588 0.01621 2.17577 A43 1.88719 -0.00159 0.00000 -0.00197 -0.00239 1.88481 A44 2.21439 -0.00489 0.00000 -0.01833 -0.01846 2.19593 A45 0.85935 0.00430 0.00000 -0.00549 -0.00585 0.85351 A46 1.86469 -0.00019 0.00000 -0.00031 -0.00024 1.86445 A47 2.12260 -0.00082 0.00000 -0.00258 -0.00262 2.11998 A48 2.29517 0.00102 0.00000 0.00292 0.00288 2.29805 A49 1.86813 0.00094 0.00000 0.00236 0.00261 1.87074 A50 2.12316 -0.00068 0.00000 -0.00151 -0.00163 2.12153 A51 2.29033 -0.00019 0.00000 -0.00081 -0.00094 2.28939 D1 -2.93891 -0.00015 0.00000 0.01433 0.01462 -2.92428 D2 0.24459 0.01506 0.00000 0.03226 0.03254 0.27713 D3 -1.27242 0.00310 0.00000 -0.00333 -0.00336 -1.27578 D4 0.04477 -0.00386 0.00000 -0.01145 -0.01123 0.03354 D5 -3.05492 0.01135 0.00000 0.00648 0.00669 -3.04823 D6 1.71125 -0.00062 0.00000 -0.02912 -0.02921 1.68204 D7 -0.00402 0.00137 0.00000 -0.00246 -0.00233 -0.00635 D8 3.08840 -0.00446 0.00000 -0.02099 -0.02126 3.06714 D9 -2.99324 0.00504 0.00000 0.02346 0.02384 -2.96941 D10 0.09918 -0.00079 0.00000 0.00493 0.00491 0.10409 D11 1.76708 0.01553 0.00000 -0.00980 -0.00913 1.75795 D12 -1.41631 0.00073 0.00000 -0.02731 -0.02646 -1.44277 D13 -0.34491 -0.01534 0.00000 -0.04404 -0.04448 -0.38939 D14 1.82542 -0.01688 0.00000 -0.05468 -0.05482 1.77061 D15 -2.51490 -0.01458 0.00000 -0.04663 -0.04672 -2.56162 D16 2.83714 -0.00062 0.00000 -0.02646 -0.02680 2.81034 D17 -1.27571 -0.00215 0.00000 -0.03711 -0.03714 -1.31285 D18 0.66715 0.00014 0.00000 -0.02906 -0.02905 0.63811 D19 1.04915 0.01347 0.00000 0.00639 0.00581 1.05497 D20 -3.06370 0.01193 0.00000 -0.00426 -0.00452 -3.06822 D21 -1.12083 0.01423 0.00000 0.00379 0.00357 -1.11726 D22 0.95909 0.00050 0.00000 -0.01321 -0.01277 0.94632 D23 3.06286 0.00805 0.00000 0.01616 0.01651 3.07937 D24 -1.02705 0.00107 0.00000 0.00068 0.00103 -1.02602 D25 3.07487 -0.00201 0.00000 -0.01867 -0.01914 3.05573 D26 -1.10454 0.00555 0.00000 0.01071 0.01014 -1.09441 D27 1.08873 -0.00144 0.00000 -0.00477 -0.00534 1.08339 D28 -1.11962 -0.00894 0.00000 -0.02280 -0.02328 -1.14290 D29 0.98415 -0.00139 0.00000 0.00657 0.00600 0.99015 D30 -3.10576 -0.00837 0.00000 -0.00891 -0.00947 -3.11523 D31 3.13671 -0.00205 0.00000 -0.01165 -0.01201 3.12470 D32 0.04537 0.00391 0.00000 0.00698 0.00692 0.05229 D33 -0.12030 -0.01729 0.00000 -0.01227 -0.01239 -0.13269 D34 3.07154 -0.01132 0.00000 0.00636 0.00653 3.07808 D35 1.26957 -0.00466 0.00000 0.00871 0.00800 1.27757 D36 -1.82177 0.00130 0.00000 0.02734 0.02693 -1.79485 D37 -2.11764 0.01586 0.00000 -0.00395 -0.00422 -2.12186 D38 2.18521 0.01520 0.00000 -0.00125 -0.00156 2.18365 D39 0.00167 0.01573 0.00000 -0.00165 -0.00169 -0.00002 D40 0.91198 0.00086 0.00000 -0.00527 -0.00530 0.90668 D41 -1.06836 0.00020 0.00000 -0.00256 -0.00264 -1.07100 D42 3.03129 0.00073 0.00000 -0.00297 -0.00277 3.02852 D43 2.87449 -0.01168 0.00000 -0.03602 -0.03555 2.83895 D44 0.89415 -0.01234 0.00000 -0.03331 -0.03288 0.86127 D45 -1.28938 -0.01181 0.00000 -0.03372 -0.03302 -1.32240 D46 -1.11064 0.00138 0.00000 -0.00767 -0.00847 -1.11910 D47 3.03291 -0.00194 0.00000 -0.01885 -0.01909 3.01382 D48 0.90706 0.00065 0.00000 -0.01986 -0.02036 0.88669 D49 3.10685 0.00031 0.00000 -0.00848 -0.00869 3.09816 D50 0.96721 -0.00302 0.00000 -0.01966 -0.01931 0.94790 D51 -1.15864 -0.00042 0.00000 -0.02067 -0.02059 -1.17923 D52 1.03379 0.00647 0.00000 -0.00912 -0.00924 1.02454 D53 -1.10586 0.00315 0.00000 -0.02030 -0.01986 -1.12572 D54 3.05148 0.00575 0.00000 -0.02131 -0.02114 3.03034 D55 -1.87356 -0.01150 0.00000 -0.03406 -0.03358 -1.90714 D56 0.22124 -0.00190 0.00000 0.02517 0.02500 0.24624 D57 -1.92133 -0.00014 0.00000 0.03789 0.03765 -1.88368 D58 2.37113 0.00093 0.00000 0.03425 0.03397 2.40510 D59 2.32017 -0.00110 0.00000 0.02973 0.02976 2.34994 D60 0.17761 0.00066 0.00000 0.04245 0.04241 0.22002 D61 -1.81312 0.00172 0.00000 0.03880 0.03873 -1.77439 D62 -1.96519 -0.00238 0.00000 0.02675 0.02684 -1.93835 D63 2.17543 -0.00062 0.00000 0.03947 0.03948 2.21492 D64 0.18471 0.00044 0.00000 0.03583 0.03580 0.22051 D65 -0.04843 -0.00015 0.00000 -0.00371 -0.00381 -0.05224 D66 3.12991 -0.00030 0.00000 -0.00448 -0.00465 3.12527 D67 0.06695 -0.00006 0.00000 0.00703 0.00713 0.07408 D68 -3.12836 0.00123 0.00000 0.00764 0.00774 -3.12062 D69 0.08366 -0.00077 0.00000 0.01494 0.01447 0.09813 D70 -1.37379 -0.00262 0.00000 -0.03240 -0.03289 -1.40668 D71 1.97857 0.00434 0.00000 -0.00886 -0.00907 1.96949 D72 1.40814 0.00208 0.00000 0.02710 0.02683 1.43498 D73 -0.04931 0.00023 0.00000 -0.02024 -0.02053 -0.06983 D74 -2.98014 0.00719 0.00000 0.00330 0.00329 -2.97684 D75 -1.86367 -0.00560 0.00000 0.02925 0.02893 -1.83475 D76 2.96206 -0.00745 0.00000 -0.01809 -0.01844 2.94363 D77 0.03123 -0.00049 0.00000 0.00544 0.00539 0.03662 D78 -0.59558 -0.00922 0.00000 -0.02681 -0.02684 -0.62243 D79 2.69473 -0.00034 0.00000 -0.02914 -0.02914 2.66559 D80 -2.02489 0.00951 0.00000 0.03263 0.03210 -1.99279 D81 1.07491 0.00963 0.00000 0.03334 0.03288 1.10779 D82 0.00952 0.00035 0.00000 -0.00129 -0.00120 0.00832 D83 3.10932 0.00047 0.00000 -0.00058 -0.00042 3.10890 D84 3.02556 -0.00723 0.00000 0.00057 0.00064 3.02620 D85 -0.15783 -0.00711 0.00000 0.00127 0.00142 -0.15641 D86 1.95618 -0.00501 0.00000 -0.02973 -0.02925 1.92693 D87 -1.12460 -0.00646 0.00000 -0.03041 -0.02993 -1.15453 D88 -0.06087 0.00039 0.00000 -0.00783 -0.00785 -0.06872 D89 3.14153 -0.00105 0.00000 -0.00850 -0.00853 3.13300 D90 -2.98322 0.00606 0.00000 0.01126 0.01092 -2.97230 D91 0.21919 0.00461 0.00000 0.01059 0.01023 0.22942 Item Value Threshold Converged? Maximum Force 0.071006 0.000450 NO RMS Force 0.010520 0.000300 NO Maximum Displacement 0.197305 0.001800 NO RMS Displacement 0.040034 0.001200 NO Predicted change in Energy=-2.913864D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300926 1.598418 0.016071 2 6 0 -1.030065 1.440267 -0.155960 3 6 0 0.774583 -0.783771 -0.147215 4 6 0 1.201993 0.489119 0.016871 5 1 0 0.739869 2.592925 -0.011480 6 1 0 -1.678822 2.284850 -0.353655 7 1 0 1.488544 -1.604098 -0.157281 8 1 0 2.266689 0.694704 0.089870 9 6 0 -0.690291 -1.129047 -0.172819 10 1 0 -0.869963 -1.851063 0.633686 11 1 0 -0.935523 -1.674401 -1.089802 12 6 0 -1.646740 0.081402 0.002354 13 1 0 -2.118414 0.055213 0.995045 14 1 0 -2.489840 -0.002215 -0.696540 15 8 0 1.651357 2.035108 -2.676451 16 6 0 0.538516 0.047286 -2.303440 17 6 0 -0.397592 1.034355 -2.283480 18 1 0 0.359371 -1.005542 -2.269073 19 1 0 -1.465365 0.868911 -2.291050 20 6 0 1.853428 0.648025 -2.558198 21 8 0 2.952056 0.165789 -2.628939 22 6 0 0.278511 2.307893 -2.576604 23 8 0 -0.148779 3.427780 -2.669364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351349 0.000000 3 C 2.434304 2.864118 0.000000 4 C 1.429150 2.432414 1.352720 0.000000 5 H 1.087416 2.117111 3.379601 2.154150 0.000000 6 H 2.127743 1.083185 3.934241 3.414826 2.462125 7 H 3.420029 3.951146 1.087556 2.119905 4.265767 8 H 2.164802 3.388935 2.113877 1.086817 2.438174 9 C 2.908137 2.591738 1.505233 2.497035 3.990547 10 H 3.694774 3.388514 2.110321 3.185893 4.770412 11 H 3.669211 3.253023 2.146195 3.236436 4.709542 12 C 2.468791 1.500622 2.575597 2.877799 3.464656 13 H 3.032009 2.104208 3.221503 3.488582 3.952577 14 H 3.295181 2.122245 3.401330 3.792097 4.199414 15 O 3.043688 3.727832 3.887395 3.137833 2.871243 16 C 2.800463 3.002085 2.322862 2.453419 3.431312 17 C 2.468610 2.256353 3.040264 2.854395 2.980762 18 H 3.464955 3.518204 2.173446 2.858245 4.265028 19 H 2.995792 2.252674 3.513510 3.547610 3.609947 20 C 3.152836 3.835743 3.004461 2.660940 3.392406 21 O 4.009614 4.857696 3.435405 3.188664 4.199507 22 C 2.688089 2.885249 3.963130 3.299526 2.621822 23 O 3.280299 3.323263 4.995097 4.204305 2.924214 6 7 8 9 10 6 H 0.000000 7 H 5.019431 0.000000 8 H 4.276954 2.439484 0.000000 9 C 3.558735 2.230076 3.484078 0.000000 10 H 4.328380 2.499836 4.076181 1.097287 0.000000 11 H 4.095128 2.598199 4.154328 1.094717 1.733758 12 C 2.232254 3.563201 3.962161 1.552632 2.176323 13 H 2.642635 4.134165 4.522988 2.192240 2.307184 14 H 2.450712 4.322542 4.871212 2.186873 2.794950 15 O 4.067904 4.429056 3.134940 4.665122 5.693539 16 C 3.704719 2.869777 3.022195 2.726403 3.770180 17 C 2.632397 3.878100 3.584208 3.036589 4.130210 18 H 4.318534 2.468394 3.477544 2.347621 3.263768 19 H 2.409138 4.403898 4.430276 3.013217 4.038173 20 C 4.473924 3.312038 2.680528 3.913889 4.883690 21 O 5.577847 3.373938 2.853315 4.579937 5.414818 22 C 2.961956 4.756151 3.696662 4.304569 5.377906 23 O 3.001638 5.857575 4.573572 5.224046 6.268687 11 12 13 14 15 11 H 0.000000 12 C 2.186659 0.000000 13 H 2.955906 1.099363 0.000000 14 H 2.316628 1.098300 1.732835 0.000000 15 O 4.792688 4.676581 5.622370 5.021976 0.000000 16 C 2.570976 3.176979 4.235487 3.428632 2.308460 17 C 3.008587 2.773721 3.829971 2.823182 2.313898 18 H 1.874781 3.219520 4.233094 3.405514 3.328774 19 H 2.862196 2.431618 3.447753 2.085874 3.350001 20 C 3.915111 4.373633 5.362135 4.769964 1.406704 21 O 4.568207 5.299033 6.233391 5.777251 2.277813 22 C 4.420761 3.913423 4.855563 4.066326 1.403242 23 O 5.398726 4.536542 5.355518 4.597551 2.275978 16 17 18 19 20 16 C 0.000000 17 C 1.360515 0.000000 18 H 1.068513 2.175862 0.000000 19 H 2.165816 1.080541 2.616050 0.000000 20 C 1.467917 2.300393 2.247239 3.336846 0.000000 21 O 2.438272 3.477627 2.867671 4.485773 1.201891 22 C 2.291847 1.471372 3.328658 2.278884 2.288201 23 O 3.469008 2.437068 4.480267 2.902470 3.427569 21 22 23 21 O 0.000000 22 C 3.426251 0.000000 23 O 4.500822 1.202218 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617154 -0.615051 1.329840 2 6 0 1.287831 -1.422608 0.478848 3 6 0 1.473397 1.431491 0.327665 4 6 0 0.706799 0.809174 1.252273 5 1 0 -0.142806 -1.028238 1.988786 6 1 0 1.066544 -2.480770 0.410912 7 1 0 1.507218 2.517712 0.285721 8 1 0 0.086191 1.398249 1.922353 9 6 0 2.409777 0.665886 -0.568308 10 1 0 3.419538 1.060676 -0.399304 11 1 0 2.198709 0.891067 -1.618618 12 6 0 2.416780 -0.869983 -0.340876 13 1 0 3.351589 -1.179665 0.147824 14 1 0 2.434284 -1.392364 -1.306833 15 8 0 -2.143032 0.010429 0.209937 16 6 0 -0.284126 0.672604 -0.987968 17 6 0 -0.278651 -0.687772 -0.969351 18 1 0 0.372429 1.307799 -1.542210 19 1 0 0.367305 -1.308053 -1.573967 20 6 0 -1.461114 1.150606 -0.252446 21 8 0 -1.845250 2.259544 0.006860 22 6 0 -1.486651 -1.137440 -0.259793 23 8 0 -1.895239 -2.240955 -0.013543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2749818 0.8957135 0.6504817 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.4631785457 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= 215 RedAO= T EigKep= 8.46D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.001819 -0.009180 -0.002026 Ang= 1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.645719341 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0083 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 0.014106581 0.013229885 0.027704718 2 6 0.008138837 -0.008155014 0.005217426 3 6 -0.004929090 0.003457674 0.009033147 4 6 0.007146090 0.008493303 0.036370175 5 1 -0.001504860 -0.000161533 0.001531855 6 1 -0.001460946 0.002642605 0.004556854 7 1 -0.000036499 0.000115278 -0.004020345 8 1 -0.000730759 -0.000699345 0.000380778 9 6 -0.004392871 -0.005370316 0.012956819 10 1 -0.001508321 0.000082788 0.000940330 11 1 -0.000699061 -0.002361010 0.001009424 12 6 -0.014249815 -0.001435628 0.004033918 13 1 0.001635016 -0.000945764 0.001255490 14 1 -0.000301574 -0.002367435 0.001746261 15 8 -0.001129044 -0.000600020 0.000635336 16 6 -0.002556908 -0.000311296 -0.033690169 17 6 -0.004344129 -0.012418666 -0.033228642 18 1 0.005289646 -0.003932562 -0.013939538 19 1 0.001780857 0.007400368 -0.009818872 20 6 -0.000838885 0.002262738 -0.005820670 21 8 0.000722910 -0.000745843 -0.001967654 22 6 0.000705745 0.001558301 -0.002406783 23 8 -0.000842921 0.000261491 -0.002479859 ------------------------------------------------------------------- Cartesian Forces: Max 0.036370175 RMS 0.009518966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048771614 RMS 0.007018248 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03155 0.00030 0.00408 0.00709 0.00892 Eigenvalues --- 0.01064 0.01321 0.01637 0.01741 0.01832 Eigenvalues --- 0.02259 0.02698 0.02854 0.03171 0.03396 Eigenvalues --- 0.03568 0.03764 0.03962 0.04429 0.04599 Eigenvalues --- 0.04850 0.05306 0.06053 0.06625 0.08287 Eigenvalues --- 0.08412 0.08799 0.09023 0.09378 0.11305 Eigenvalues --- 0.11683 0.11871 0.12086 0.14615 0.15032 Eigenvalues --- 0.16392 0.18794 0.19955 0.22216 0.22957 Eigenvalues --- 0.24842 0.24983 0.25602 0.27700 0.28655 Eigenvalues --- 0.29741 0.30950 0.31480 0.31736 0.32895 Eigenvalues --- 0.33115 0.33761 0.34916 0.35871 0.35908 Eigenvalues --- 0.36347 0.36665 0.46163 0.48940 0.54159 Eigenvalues --- 0.59487 0.93173 0.941971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D33 D72 D2 1 0.40001 0.35788 0.19082 -0.19014 -0.18950 D79 D13 D39 D14 D74 1 -0.18520 0.18273 -0.17578 0.17257 -0.16877 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04171 -0.09590 0.00243 -0.03155 2 R2 -0.04895 0.15124 0.00258 0.00030 3 R3 -0.00040 0.00083 0.00003 0.00408 4 R4 -0.00072 -0.00560 0.00262 0.00709 5 R5 0.01868 -0.01604 0.00167 0.00892 6 R6 -0.32358 0.35788 -0.00075 0.01064 7 R7 0.04758 -0.09670 0.00038 0.01321 8 R8 0.00166 -0.00010 -0.00400 0.01637 9 R9 0.01546 -0.01022 0.00254 0.01741 10 R10 -0.44617 0.40001 0.00437 0.01832 11 R11 -0.00022 -0.00025 0.00409 0.02259 12 R12 0.05941 -0.02712 -0.00312 0.02698 13 R13 -0.00110 -0.00285 0.00119 0.02854 14 R14 0.00049 -0.00061 -0.00412 0.03171 15 R15 0.00068 0.02892 -0.00018 0.03396 16 R16 -0.00171 -0.00188 -0.00095 0.03568 17 R17 -0.00055 0.00148 0.00032 0.03764 18 R18 0.00670 0.01321 0.00757 0.03962 19 R19 0.00613 0.00257 0.00740 0.04429 20 R20 0.06157 -0.05895 -0.00243 0.04599 21 R21 0.00349 -0.02119 -0.00090 0.04850 22 R22 0.01386 -0.01257 -0.00121 0.05306 23 R23 0.00504 -0.01853 0.02690 0.06053 24 R24 0.01004 -0.00711 0.01991 0.06625 25 R25 -0.00126 0.00304 0.00105 0.08287 26 R26 -0.00136 0.00255 0.00076 0.08412 27 A1 -0.01087 0.02457 0.00947 0.08799 28 A2 -0.00143 0.01146 -0.02862 0.09023 29 A3 0.01595 -0.02342 0.01409 0.09378 30 A4 0.01219 0.00670 -0.00073 0.11305 31 A5 -0.00946 0.00756 -0.01448 0.11683 32 A6 0.05159 -0.12860 -0.00488 0.11871 33 A7 -0.01132 -0.00575 -0.00576 0.12086 34 A8 0.07667 -0.00489 0.00003 0.14615 35 A9 0.01677 -0.00800 0.00563 0.15032 36 A10 0.00268 0.02063 -0.01376 0.16392 37 A11 -0.00228 -0.00575 -0.01018 0.18794 38 A12 0.09243 -0.12999 0.02061 0.19955 39 A13 -0.01531 -0.00166 0.00777 0.22216 40 A14 -0.01423 0.04434 -0.01756 0.22957 41 A15 0.04926 -0.02648 0.00712 0.24842 42 A16 -0.00477 0.00244 0.01045 0.24983 43 A17 0.00877 -0.01476 0.00496 0.25602 44 A18 -0.00368 0.01739 0.01060 0.27700 45 A19 -0.04098 0.00256 0.01826 0.28655 46 A20 0.00024 -0.01492 -0.01320 0.29741 47 A21 -0.00378 -0.00288 -0.02664 0.30950 48 A22 -0.00512 0.01835 -0.00036 0.31480 49 A23 0.00919 0.00360 -0.00120 0.31736 50 A24 0.00517 -0.01392 -0.00062 0.32895 51 A25 -0.00403 0.00754 -0.00312 0.33115 52 A26 -0.01093 0.01748 0.01592 0.33761 53 A27 0.00388 -0.00616 -0.02900 0.34916 54 A28 -0.00044 -0.00687 0.00007 0.35871 55 A29 0.00164 -0.01328 -0.00232 0.35908 56 A30 -0.00190 0.01189 -0.02688 0.36347 57 A31 0.01019 -0.00600 -0.00218 0.36665 58 A32 0.01475 -0.01619 -0.01162 0.46163 59 A33 0.00178 0.00035 0.02566 0.48940 60 A34 0.13389 -0.13746 -0.00066 0.54159 61 A35 0.00566 0.00241 -0.01655 0.59487 62 A36 -0.01617 -0.01542 0.00108 0.93173 63 A37 -0.01312 0.00853 0.00295 0.94197 64 A38 0.00936 0.02646 0.000001000.00000 65 A39 0.03989 -0.02001 0.000001000.00000 66 A40 0.08238 -0.11094 0.000001000.00000 67 A41 0.01171 0.02155 0.000001000.00000 68 A42 -0.01360 -0.02106 0.000001000.00000 69 A43 -0.00048 0.01162 0.000001000.00000 70 A44 -0.02169 0.03990 0.000001000.00000 71 A45 -0.05221 0.11637 0.000001000.00000 72 A46 0.00261 -0.00081 0.000001000.00000 73 A47 0.00312 -0.00481 0.000001000.00000 74 A48 -0.00544 0.00578 0.000001000.00000 75 A49 -0.00275 -0.00214 0.000001000.00000 76 A50 0.00507 0.00066 0.000001000.00000 77 A51 -0.00192 0.00190 0.000001000.00000 78 D1 -0.02979 -0.02115 0.000001000.00000 79 D2 0.14095 -0.18950 0.000001000.00000 80 D3 0.09038 -0.10506 0.000001000.00000 81 D4 -0.00424 0.05891 0.000001000.00000 82 D5 0.16650 -0.10944 0.000001000.00000 83 D6 0.11593 -0.02499 0.000001000.00000 84 D7 -0.00189 0.00105 0.000001000.00000 85 D8 0.00342 0.08813 0.000001000.00000 86 D9 -0.02507 -0.08004 0.000001000.00000 87 D10 -0.01976 0.00703 0.000001000.00000 88 D11 0.16148 -0.14391 0.000001000.00000 89 D12 -0.00724 0.02293 0.000001000.00000 90 D13 -0.11454 0.18273 0.000001000.00000 91 D14 -0.11692 0.17257 0.000001000.00000 92 D15 -0.10351 0.15949 0.000001000.00000 93 D16 0.05059 0.01872 0.000001000.00000 94 D17 0.04821 0.00856 0.000001000.00000 95 D18 0.06161 -0.00452 0.000001000.00000 96 D19 -0.04529 0.02975 0.000001000.00000 97 D20 -0.04767 0.01959 0.000001000.00000 98 D21 -0.03426 0.00652 0.000001000.00000 99 D22 0.02598 0.02657 0.000001000.00000 100 D23 0.03059 -0.02391 0.000001000.00000 101 D24 0.00801 0.01036 0.000001000.00000 102 D25 0.03649 0.02362 0.000001000.00000 103 D26 0.04110 -0.02686 0.000001000.00000 104 D27 0.01852 0.00741 0.000001000.00000 105 D28 0.03860 0.01560 0.000001000.00000 106 D29 0.04320 -0.03488 0.000001000.00000 107 D30 0.02063 -0.00061 0.000001000.00000 108 D31 -0.00601 0.05403 0.000001000.00000 109 D32 -0.01187 -0.03319 0.000001000.00000 110 D33 -0.16144 0.19082 0.000001000.00000 111 D34 -0.16730 0.10359 0.000001000.00000 112 D35 -0.04028 0.07499 0.000001000.00000 113 D36 -0.04615 -0.01224 0.000001000.00000 114 D37 0.16553 -0.15897 0.000001000.00000 115 D38 0.15647 -0.15375 0.000001000.00000 116 D39 0.16898 -0.17578 0.000001000.00000 117 D40 0.01492 -0.02399 0.000001000.00000 118 D41 0.00586 -0.01878 0.000001000.00000 119 D42 0.01837 -0.04080 0.000001000.00000 120 D43 0.02326 0.01180 0.000001000.00000 121 D44 0.01420 0.01701 0.000001000.00000 122 D45 0.02672 -0.00501 0.000001000.00000 123 D46 0.05583 -0.02605 0.000001000.00000 124 D47 0.05492 0.01013 0.000001000.00000 125 D48 0.04441 -0.01517 0.000001000.00000 126 D49 0.02579 -0.00880 0.000001000.00000 127 D50 0.02488 0.02739 0.000001000.00000 128 D51 0.01437 0.00208 0.000001000.00000 129 D52 0.02573 -0.00381 0.000001000.00000 130 D53 0.02481 0.03237 0.000001000.00000 131 D54 0.01431 0.00707 0.000001000.00000 132 D55 0.21253 -0.13034 0.000001000.00000 133 D56 -0.03577 -0.00098 0.000001000.00000 134 D57 -0.03416 0.00503 0.000001000.00000 135 D58 -0.04631 0.01301 0.000001000.00000 136 D59 -0.03510 -0.01816 0.000001000.00000 137 D60 -0.03349 -0.01215 0.000001000.00000 138 D61 -0.04563 -0.00417 0.000001000.00000 139 D62 -0.02340 -0.01751 0.000001000.00000 140 D63 -0.02179 -0.01151 0.000001000.00000 141 D64 -0.03394 -0.00353 0.000001000.00000 142 D65 0.01122 0.01317 0.000001000.00000 143 D66 0.00386 0.00893 0.000001000.00000 144 D67 -0.01261 -0.01411 0.000001000.00000 145 D68 -0.00591 -0.00665 0.000001000.00000 146 D69 -0.03277 -0.01470 0.000001000.00000 147 D70 -0.15864 0.14457 0.000001000.00000 148 D71 -0.00149 0.00666 0.000001000.00000 149 D72 0.13445 -0.19014 0.000001000.00000 150 D73 0.00859 -0.03086 0.000001000.00000 151 D74 0.16573 -0.16877 0.000001000.00000 152 D75 -0.03386 -0.02181 0.000001000.00000 153 D76 -0.15972 0.13747 0.000001000.00000 154 D77 -0.00258 -0.00044 0.000001000.00000 155 D78 0.02365 0.00528 0.000001000.00000 156 D79 0.21790 -0.18520 0.000001000.00000 157 D80 -0.00492 -0.01231 0.000001000.00000 158 D81 0.00376 -0.00781 0.000001000.00000 159 D82 -0.00546 -0.00736 0.000001000.00000 160 D83 0.00322 -0.00285 0.000001000.00000 161 D84 -0.17020 0.15145 0.000001000.00000 162 D85 -0.16152 0.15596 0.000001000.00000 163 D86 0.05865 -0.00085 0.000001000.00000 164 D87 0.05078 -0.00922 0.000001000.00000 165 D88 0.00986 0.00812 0.000001000.00000 166 D89 0.00199 -0.00025 0.000001000.00000 167 D90 0.16788 -0.12136 0.000001000.00000 168 D91 0.16001 -0.12973 0.000001000.00000 RFO step: Lambda0=1.857185196D-04 Lambda=-4.01979073D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.04371615 RMS(Int)= 0.00060270 Iteration 2 RMS(Cart)= 0.00054093 RMS(Int)= 0.00028286 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00028286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55368 0.01306 0.00000 0.01951 0.01944 2.57311 R2 2.70070 -0.00638 0.00000 -0.00509 -0.00531 2.69540 R3 2.05492 -0.00079 0.00000 -0.00028 -0.00028 2.05464 R4 2.04692 -0.00391 0.00000 0.00000 -0.00053 2.04639 R5 2.83576 0.00818 0.00000 0.01144 0.01124 2.84700 R6 4.26389 0.04332 0.00000 0.15147 0.15155 4.41544 R7 2.55627 0.01168 0.00000 0.01583 0.01567 2.57194 R8 2.05518 -0.00007 0.00000 0.00018 0.00018 2.05536 R9 2.84448 0.00611 0.00000 0.00152 0.00117 2.84565 R10 4.38957 0.04877 0.00000 0.18472 0.18478 4.57435 R11 2.05379 -0.00082 0.00000 0.00064 0.00064 2.05442 R12 8.16085 0.00971 0.00000 0.10871 0.10937 8.27021 R13 2.07357 0.00089 0.00000 0.00161 0.00161 2.07518 R14 2.06872 0.00048 0.00000 0.00299 0.00299 2.07171 R15 2.93405 -0.00501 0.00000 -0.00420 -0.00482 2.92923 R16 2.07749 0.00046 0.00000 0.00080 0.00080 2.07830 R17 2.07549 -0.00070 0.00000 -0.00152 -0.00152 2.07396 R18 2.65828 -0.00053 0.00000 -0.00366 -0.00387 2.65441 R19 2.65174 -0.00099 0.00000 -0.00640 -0.00658 2.64517 R20 2.57100 0.00207 0.00000 -0.00174 -0.00121 2.56979 R21 2.01920 -0.00427 0.00000 0.00926 0.00868 2.02788 R22 2.77396 0.00144 0.00000 0.00526 0.00531 2.77927 R23 2.04193 -0.00282 0.00000 0.00403 0.00403 2.04596 R24 2.78049 0.00194 0.00000 0.00913 0.00922 2.78972 R25 2.27124 0.00107 0.00000 -0.00049 -0.00049 2.27076 R26 2.27186 0.00073 0.00000 -0.00044 -0.00044 2.27142 A1 2.12966 -0.00644 0.00000 -0.01837 -0.01857 2.11109 A2 2.09599 0.00217 0.00000 -0.00165 -0.00165 2.09435 A3 2.04360 0.00386 0.00000 0.01675 0.01674 2.06034 A4 2.11987 -0.00393 0.00000 -0.01022 -0.01024 2.10963 A5 2.09128 0.00673 0.00000 0.01121 0.01033 2.10162 A6 1.43539 0.01734 0.00000 0.05546 0.05511 1.49049 A7 2.07053 -0.00331 0.00000 -0.00369 -0.00399 2.06654 A8 1.70728 -0.00706 0.00000 -0.02490 -0.02481 1.68247 A9 1.62258 -0.00097 0.00000 0.01562 0.01557 1.63815 A10 2.09841 -0.00487 0.00000 -0.01138 -0.01086 2.08755 A11 2.12398 0.00694 0.00000 0.01152 0.01113 2.13512 A12 1.37765 0.01728 0.00000 0.04953 0.04904 1.42669 A13 2.05522 -0.00300 0.00000 -0.00226 -0.00258 2.05264 A14 1.90497 -0.00625 0.00000 -0.03666 -0.03634 1.86863 A15 1.53817 -0.00149 0.00000 0.00640 0.00623 1.54439 A16 2.13070 -0.00404 0.00000 -0.00674 -0.00714 2.12356 A17 2.06107 0.00224 0.00000 0.00750 0.00739 2.06846 A18 2.08941 0.00153 0.00000 -0.00286 -0.00293 2.08648 A19 0.65045 0.00747 0.00000 0.03407 0.03413 0.68458 A20 1.87317 0.00161 0.00000 0.00599 0.00611 1.87927 A21 1.92466 0.00118 0.00000 -0.00429 -0.00425 1.92041 A22 2.00287 -0.00258 0.00000 -0.00404 -0.00428 1.99859 A23 1.82471 -0.00099 0.00000 -0.00348 -0.00351 1.82120 A24 1.90624 0.00062 0.00000 0.00271 0.00287 1.90912 A25 1.92291 0.00033 0.00000 0.00331 0.00328 1.92619 A26 2.02741 -0.00408 0.00000 -0.01432 -0.01462 2.01279 A27 1.86831 0.00088 0.00000 -0.00037 -0.00045 1.86786 A28 1.89364 0.00393 0.00000 0.01257 0.01271 1.90636 A29 1.92581 0.00073 0.00000 -0.00388 -0.00371 1.92210 A30 1.91956 -0.00055 0.00000 0.00206 0.00203 1.92159 A31 1.81670 -0.00047 0.00000 0.00627 0.00622 1.82292 A32 1.90312 0.00080 0.00000 0.00137 0.00132 1.90444 A33 1.89218 -0.00701 0.00000 -0.02368 -0.02312 1.86906 A34 1.19680 0.00586 0.00000 0.05655 0.05642 1.25322 A35 1.78901 0.00542 0.00000 -0.00584 -0.00643 1.78257 A36 2.21309 -0.00052 0.00000 0.00456 0.00456 2.21764 A37 1.89861 -0.00036 0.00000 -0.00443 -0.00455 1.89406 A38 2.16398 0.00027 0.00000 -0.00422 -0.00466 2.15932 A39 1.91476 -0.00478 0.00000 -0.01354 -0.01334 1.90142 A40 1.32550 0.00249 0.00000 0.04812 0.04782 1.37332 A41 1.73244 0.00488 0.00000 -0.02249 -0.02260 1.70983 A42 2.17577 0.00393 0.00000 0.02213 0.02223 2.19799 A43 1.88481 -0.00081 0.00000 0.00116 0.00091 1.88571 A44 2.19593 -0.00394 0.00000 -0.02843 -0.02850 2.16743 A45 0.85351 0.00262 0.00000 -0.02224 -0.02292 0.83059 A46 1.86445 0.00011 0.00000 0.00305 0.00323 1.86768 A47 2.11998 0.00001 0.00000 0.00009 0.00000 2.11999 A48 2.29805 -0.00011 0.00000 -0.00304 -0.00313 2.29492 A49 1.87074 0.00030 0.00000 -0.00116 -0.00093 1.86981 A50 2.12153 0.00016 0.00000 0.00350 0.00335 2.12488 A51 2.28939 -0.00039 0.00000 -0.00167 -0.00182 2.28757 D1 -2.92428 -0.00033 0.00000 0.00012 0.00026 -2.92402 D2 0.27713 0.01006 0.00000 0.05362 0.05374 0.33087 D3 -1.27578 0.00219 0.00000 0.00519 0.00479 -1.27099 D4 0.03354 -0.00261 0.00000 -0.01944 -0.01922 0.01431 D5 -3.04823 0.00777 0.00000 0.03407 0.03425 -3.01398 D6 1.68204 -0.00010 0.00000 -0.01436 -0.01469 1.66735 D7 -0.00635 0.00131 0.00000 0.00502 0.00501 -0.00134 D8 3.06714 -0.00328 0.00000 -0.03094 -0.03119 3.03595 D9 -2.96941 0.00366 0.00000 0.02572 0.02587 -2.94353 D10 0.10409 -0.00093 0.00000 -0.01024 -0.01033 0.09376 D11 1.75795 0.01108 0.00000 0.02660 0.02669 1.78464 D12 -1.44277 0.00116 0.00000 -0.02578 -0.02526 -1.46803 D13 -0.38939 -0.01035 0.00000 -0.06186 -0.06226 -0.45165 D14 1.77061 -0.01154 0.00000 -0.07723 -0.07744 1.69317 D15 -2.56162 -0.00983 0.00000 -0.06435 -0.06450 -2.62612 D16 2.81034 -0.00023 0.00000 -0.00962 -0.00986 2.80048 D17 -1.31285 -0.00141 0.00000 -0.02499 -0.02503 -1.33788 D18 0.63811 0.00030 0.00000 -0.01212 -0.01209 0.62602 D19 1.05497 0.00894 0.00000 0.01076 0.01052 1.06549 D20 -3.06822 0.00776 0.00000 -0.00461 -0.00466 -3.07288 D21 -1.11726 0.00947 0.00000 0.00827 0.00828 -1.10898 D22 0.94632 0.00060 0.00000 -0.00909 -0.00857 0.93775 D23 3.07937 0.00579 0.00000 0.02820 0.02853 3.10790 D24 -1.02602 0.00085 0.00000 0.00439 0.00458 -1.02143 D25 3.05573 -0.00147 0.00000 -0.01317 -0.01317 3.04256 D26 -1.09441 0.00371 0.00000 0.02412 0.02393 -1.07048 D27 1.08339 -0.00123 0.00000 0.00031 -0.00002 1.08338 D28 -1.14290 -0.00600 0.00000 -0.01742 -0.01791 -1.16081 D29 0.99015 -0.00082 0.00000 0.01987 0.01919 1.00934 D30 -3.11523 -0.00576 0.00000 -0.00394 -0.00476 -3.11999 D31 3.12470 -0.00212 0.00000 -0.02963 -0.02980 3.09490 D32 0.05229 0.00251 0.00000 0.00652 0.00638 0.05866 D33 -0.13269 -0.01206 0.00000 -0.05174 -0.05183 -0.18452 D34 3.07808 -0.00743 0.00000 -0.01559 -0.01565 3.06243 D35 1.27757 -0.00458 0.00000 -0.01486 -0.01504 1.26254 D36 -1.79485 0.00005 0.00000 0.02128 0.02114 -1.77370 D37 -2.12186 0.01063 0.00000 0.03273 0.03265 -2.08921 D38 2.18365 0.01034 0.00000 0.03574 0.03564 2.21929 D39 -0.00002 0.01093 0.00000 0.03795 0.03801 0.03799 D40 0.90668 0.00078 0.00000 0.01053 0.01049 0.91717 D41 -1.07100 0.00050 0.00000 0.01355 0.01348 -1.05751 D42 3.02852 0.00108 0.00000 0.01575 0.01585 3.04437 D43 2.83895 -0.00766 0.00000 -0.02818 -0.02793 2.81101 D44 0.86127 -0.00795 0.00000 -0.02516 -0.02494 0.83633 D45 -1.32240 -0.00737 0.00000 -0.02296 -0.02257 -1.34497 D46 -1.11910 0.00006 0.00000 -0.00335 -0.00409 -1.12319 D47 3.01382 -0.00197 0.00000 -0.02222 -0.02220 2.99162 D48 0.88669 -0.00060 0.00000 -0.02055 -0.02098 0.86571 D49 3.09816 0.00001 0.00000 -0.00689 -0.00697 3.09119 D50 0.94790 -0.00201 0.00000 -0.02576 -0.02509 0.92281 D51 -1.17923 -0.00065 0.00000 -0.02408 -0.02387 -1.20310 D52 1.02454 0.00475 0.00000 -0.00125 -0.00119 1.02336 D53 -1.12572 0.00272 0.00000 -0.02012 -0.01930 -1.14502 D54 3.03034 0.00409 0.00000 -0.01845 -0.01808 3.01226 D55 -1.90714 -0.00750 0.00000 0.00028 0.00026 -1.90688 D56 0.24624 -0.00148 0.00000 0.01360 0.01354 0.25978 D57 -1.88368 -0.00021 0.00000 0.02790 0.02775 -1.85593 D58 2.40510 0.00025 0.00000 0.02134 0.02119 2.42629 D59 2.34994 -0.00068 0.00000 0.02061 0.02066 2.37060 D60 0.22002 0.00058 0.00000 0.03491 0.03487 0.25489 D61 -1.77439 0.00105 0.00000 0.02836 0.02831 -1.74608 D62 -1.93835 -0.00135 0.00000 0.01978 0.01988 -1.91847 D63 2.21492 -0.00008 0.00000 0.03408 0.03409 2.24900 D64 0.22051 0.00038 0.00000 0.02753 0.02752 0.24803 D65 -0.05224 -0.00007 0.00000 -0.00429 -0.00434 -0.05658 D66 3.12527 -0.00045 0.00000 -0.00688 -0.00699 3.11827 D67 0.07408 -0.00026 0.00000 0.00120 0.00123 0.07531 D68 -3.12062 0.00107 0.00000 0.01284 0.01289 -3.10773 D69 0.09813 -0.00100 0.00000 0.00599 0.00584 0.10397 D70 -1.40668 -0.00216 0.00000 -0.05230 -0.05273 -1.45942 D71 1.96949 0.00208 0.00000 -0.02552 -0.02558 1.94391 D72 1.43498 0.00145 0.00000 0.06163 0.06164 1.49662 D73 -0.06983 0.00030 0.00000 0.00334 0.00307 -0.06677 D74 -2.97684 0.00454 0.00000 0.03012 0.03021 -2.94663 D75 -1.83475 -0.00369 0.00000 0.02653 0.02640 -1.80834 D76 2.94363 -0.00484 0.00000 -0.03176 -0.03217 2.91146 D77 0.03662 -0.00060 0.00000 -0.00498 -0.00502 0.03160 D78 -0.62243 -0.00639 0.00000 -0.03674 -0.03673 -0.65915 D79 2.66559 -0.00046 0.00000 0.00325 0.00334 2.66893 D80 -1.99279 0.00587 0.00000 0.03698 0.03647 -1.95633 D81 1.10779 0.00631 0.00000 0.04006 0.03960 1.14739 D82 0.00832 0.00038 0.00000 0.00567 0.00573 0.01404 D83 3.10890 0.00082 0.00000 0.00875 0.00886 3.11776 D84 3.02620 -0.00465 0.00000 -0.02743 -0.02724 2.99896 D85 -0.15641 -0.00421 0.00000 -0.02435 -0.02410 -0.18051 D86 1.92693 -0.00286 0.00000 -0.02187 -0.02150 1.90543 D87 -1.15453 -0.00439 0.00000 -0.03526 -0.03487 -1.18940 D88 -0.06872 0.00056 0.00000 0.00234 0.00236 -0.06636 D89 3.13300 -0.00097 0.00000 -0.01106 -0.01101 3.12199 D90 -2.97230 0.00352 0.00000 0.02083 0.02040 -2.95190 D91 0.22942 0.00199 0.00000 0.00744 0.00703 0.23645 Item Value Threshold Converged? Maximum Force 0.048772 0.000450 NO RMS Force 0.007018 0.000300 NO Maximum Displacement 0.227990 0.001800 NO RMS Displacement 0.043608 0.001200 NO Predicted change in Energy=-2.157310D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311651 1.602043 0.085891 2 6 0 -1.019753 1.431198 -0.142628 3 6 0 0.762040 -0.781862 -0.112764 4 6 0 1.202629 0.488296 0.099223 5 1 0 0.741607 2.600608 0.073306 6 1 0 -1.660942 2.278534 -0.351380 7 1 0 1.476799 -1.601272 -0.138663 8 1 0 2.269562 0.678216 0.185764 9 6 0 -0.702251 -1.131908 -0.142894 10 1 0 -0.887111 -1.861688 0.656578 11 1 0 -0.939875 -1.673912 -1.065739 12 6 0 -1.656213 0.077068 0.033434 13 1 0 -2.106237 0.060875 1.036802 14 1 0 -2.509544 -0.012909 -0.650836 15 8 0 1.651113 2.047900 -2.703486 16 6 0 0.545554 0.043771 -2.377929 17 6 0 -0.395801 1.024940 -2.357377 18 1 0 0.375303 -1.015678 -2.389720 19 1 0 -1.467329 0.878604 -2.408314 20 6 0 1.859908 0.662100 -2.608529 21 8 0 2.961558 0.187457 -2.679246 22 6 0 0.279003 2.311585 -2.619122 23 8 0 -0.157224 3.427940 -2.709826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361633 0.000000 3 C 2.434198 2.841358 0.000000 4 C 1.426342 2.426219 1.361014 0.000000 5 H 1.087269 2.125214 3.387646 2.162193 0.000000 6 H 2.130720 1.082903 3.910730 3.407057 2.460961 7 H 3.416024 3.927933 1.087650 2.120861 4.270976 8 H 2.167220 3.390341 2.119804 1.087154 2.458228 9 C 2.924863 2.582696 1.505851 2.512419 4.007885 10 H 3.709468 3.391081 2.116037 3.193758 4.785919 11 H 3.691131 3.240405 2.144861 3.259234 4.732476 12 C 2.490138 1.506568 2.570425 2.889016 3.481290 13 H 3.020863 2.109334 3.202924 3.465594 3.935579 14 H 3.333163 2.136164 3.403538 3.820213 4.233773 15 O 3.126271 3.751245 3.938254 3.238623 2.973763 16 C 2.924607 3.061324 2.420642 2.601082 3.547451 17 C 2.608274 2.336552 3.105385 2.979571 3.112017 18 H 3.603493 3.603166 2.321372 3.023449 4.390695 19 H 3.147887 2.374662 3.605106 3.683579 3.742076 20 C 3.246612 3.868414 3.085317 2.791799 3.492943 21 O 4.082774 4.881820 3.516289 3.302154 4.281125 22 C 2.796714 2.931701 4.010558 3.401010 2.747127 23 O 3.371910 3.364735 5.031125 4.287361 3.039441 6 7 8 9 10 6 H 0.000000 7 H 4.994353 0.000000 8 H 4.277663 2.435116 0.000000 9 C 3.548756 2.229031 3.495173 0.000000 10 H 4.330848 2.507648 4.078893 1.098139 0.000000 11 H 4.080696 2.589413 4.171241 1.096301 1.733326 12 C 2.234851 3.558399 3.974455 1.550083 2.176833 13 H 2.653932 4.120994 4.500332 2.187599 2.308048 14 H 2.461810 4.321591 4.900755 2.185514 2.785607 15 O 4.068821 4.463760 3.256728 4.712338 5.746085 16 C 3.737605 2.930476 3.153925 2.816845 3.858955 17 C 2.682556 3.914883 3.700262 3.106419 4.202135 18 H 4.376409 2.573611 3.618095 2.494566 3.404315 19 H 2.495650 4.468668 4.553433 3.124041 4.152038 20 C 4.483745 3.371922 2.824207 3.982772 4.957474 21 O 5.582031 3.443635 2.987974 4.647290 5.489897 22 C 2.984482 4.785169 3.807572 4.353413 5.431965 23 O 3.023999 5.879956 4.672763 5.261028 6.312336 11 12 13 14 15 11 H 0.000000 12 C 2.187979 0.000000 13 H 2.964888 1.099787 0.000000 14 H 2.322700 1.097495 1.736727 0.000000 15 O 4.821547 4.723697 5.661776 5.076551 0.000000 16 C 2.622742 3.265510 4.323502 3.509941 2.311878 17 C 3.041077 2.864102 3.921156 2.908148 2.314323 18 H 1.978862 3.345568 4.365554 3.514485 3.333413 19 H 2.931903 2.576873 3.598015 2.229291 3.343509 20 C 3.959285 4.436816 5.420352 4.835319 1.404654 21 O 4.614031 5.356737 6.285506 5.838455 2.275764 22 C 4.447792 3.971673 4.911298 4.129578 1.399762 23 O 5.417053 4.582662 5.401204 4.648902 2.274782 16 17 18 19 20 16 C 0.000000 17 C 1.359876 0.000000 18 H 1.073105 2.181689 0.000000 19 H 2.179350 1.082673 2.642715 0.000000 20 C 1.470726 2.298467 2.250970 3.340279 0.000000 21 O 2.438958 3.475174 2.867067 4.490671 1.201632 22 C 2.296128 1.476254 3.336552 2.268821 2.284770 23 O 3.472270 2.440399 4.486847 2.882082 3.424757 21 22 23 21 O 0.000000 22 C 3.422227 0.000000 23 O 4.497607 1.201986 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696828 -0.604431 1.378273 2 6 0 1.313734 -1.406315 0.466981 3 6 0 1.517389 1.423420 0.310650 4 6 0 0.801111 0.815685 1.295516 5 1 0 -0.033976 -1.024242 2.065177 6 1 0 1.077588 -2.461351 0.405215 7 1 0 1.538631 2.509365 0.253613 8 1 0 0.213229 1.420103 1.981794 9 6 0 2.430413 0.658247 -0.610484 10 1 0 3.445791 1.055222 -0.478850 11 1 0 2.184228 0.882787 -1.654922 12 6 0 2.442760 -0.874050 -0.376668 13 1 0 3.380286 -1.174555 0.113509 14 1 0 2.455233 -1.402260 -1.338611 15 8 0 -2.155716 0.003980 0.252930 16 6 0 -0.354869 0.678145 -1.030515 17 6 0 -0.343250 -0.681561 -1.012413 18 1 0 0.254858 1.322124 -1.634734 19 1 0 0.249927 -1.320514 -1.654333 20 6 0 -1.505218 1.146059 -0.242613 21 8 0 -1.887960 2.252652 0.027349 22 6 0 -1.517861 -1.138676 -0.243869 23 8 0 -1.912825 -2.244858 0.011346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563566 0.8594972 0.6378268 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.7973380559 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= 215 RedAO= T EigKep= 9.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000958 -0.009931 -0.000534 Ang= 1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.668964520 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0087 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 -0.000266086 0.008856102 0.014365355 2 6 0.011623001 -0.005300965 0.005826682 3 6 -0.000597146 0.007670050 0.007410523 4 6 0.004389002 -0.001801695 0.022774519 5 1 -0.000891986 -0.000226816 0.000931030 6 1 -0.001892177 0.002692550 0.003915551 7 1 -0.000265942 -0.000064453 -0.003353734 8 1 -0.000608982 -0.000629742 0.000264674 9 6 -0.002231733 -0.004932863 0.007591193 10 1 -0.000769148 0.000505569 0.000666252 11 1 -0.000100016 -0.001486228 0.000756364 12 6 -0.009147221 0.001299380 0.001580257 13 1 0.001401851 -0.000267162 0.000724027 14 1 -0.000122277 -0.001233460 0.000946419 15 8 -0.000271223 0.000087664 0.000449158 16 6 -0.003682558 -0.000138246 -0.023118212 17 6 -0.003397640 -0.008696462 -0.024036405 18 1 0.004487734 -0.002267368 -0.008047845 19 1 0.002354831 0.005063346 -0.004617062 20 6 -0.000127656 0.001358503 -0.001328784 21 8 0.000484984 -0.000747073 -0.002009833 22 6 0.000343299 0.000295497 0.000466293 23 8 -0.000712911 -0.000036126 -0.002156420 ------------------------------------------------------------------- Cartesian Forces: Max 0.024036405 RMS 0.006291281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030250745 RMS 0.004208269 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03136 0.00047 0.00380 0.00726 0.00903 Eigenvalues --- 0.01065 0.01314 0.01661 0.01747 0.01830 Eigenvalues --- 0.02294 0.02710 0.02839 0.03182 0.03369 Eigenvalues --- 0.03557 0.03737 0.04024 0.04472 0.04608 Eigenvalues --- 0.04831 0.05297 0.05833 0.06456 0.08270 Eigenvalues --- 0.08410 0.08478 0.08861 0.09312 0.11275 Eigenvalues --- 0.11541 0.11825 0.12001 0.14482 0.14978 Eigenvalues --- 0.16142 0.18556 0.19518 0.22062 0.22779 Eigenvalues --- 0.24744 0.24923 0.25561 0.27477 0.28434 Eigenvalues --- 0.29613 0.30432 0.31479 0.31735 0.32890 Eigenvalues --- 0.33101 0.33547 0.34224 0.35870 0.35901 Eigenvalues --- 0.36054 0.36629 0.46042 0.48847 0.53974 Eigenvalues --- 0.59009 0.93170 0.941891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D2 D33 1 0.44630 0.39692 -0.18617 -0.18049 0.18004 D72 D39 D13 D74 D37 1 -0.17201 -0.17069 0.17021 -0.16165 -0.15469 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04011 -0.09868 0.00831 -0.03136 2 R2 -0.04457 0.15340 0.00115 0.00047 3 R3 -0.00035 0.00094 -0.00187 0.00380 4 R4 -0.00020 -0.00715 0.00177 0.00726 5 R5 0.01728 -0.01696 0.00042 0.00903 6 R6 -0.34557 0.39692 -0.00032 0.01065 7 R7 0.04671 -0.10093 0.00147 0.01314 8 R8 0.00161 -0.00005 -0.00157 0.01661 9 R9 0.01567 -0.01157 0.00230 0.01747 10 R10 -0.47522 0.44630 0.00510 0.01830 11 R11 -0.00032 -0.00008 0.00146 0.02294 12 R12 0.04225 0.01892 -0.00121 0.02710 13 R13 -0.00134 -0.00273 0.00244 0.02839 14 R14 0.00003 -0.00026 -0.00319 0.03182 15 R15 0.00238 0.02856 0.00313 0.03369 16 R16 -0.00181 -0.00177 -0.00205 0.03557 17 R17 -0.00032 0.00137 -0.00315 0.03737 18 R18 0.00706 0.01261 0.00125 0.04024 19 R19 0.00663 0.00214 0.00473 0.04472 20 R20 0.05807 -0.05937 -0.00035 0.04608 21 R21 0.00405 -0.02018 0.00391 0.04831 22 R22 0.01340 -0.01087 -0.00368 0.05297 23 R23 0.00438 -0.01698 0.02881 0.05833 24 R24 0.00835 -0.00488 0.00977 0.06456 25 R25 -0.00118 0.00300 0.00483 0.08270 26 R26 -0.00128 0.00244 -0.00085 0.08410 27 A1 -0.00874 0.02400 -0.01760 0.08478 28 A2 -0.00066 0.01133 0.00801 0.08861 29 A3 0.01416 -0.02121 0.00266 0.09312 30 A4 0.01322 0.00653 -0.00043 0.11275 31 A5 -0.01647 0.01432 0.00803 0.11541 32 A6 0.04437 -0.12078 -0.00105 0.11825 33 A7 -0.01222 -0.00602 -0.00229 0.12001 34 A8 0.08027 -0.00442 -0.00006 0.14482 35 A9 0.01380 -0.00511 0.00401 0.14978 36 A10 0.00587 0.01855 -0.00913 0.16142 37 A11 -0.00909 -0.00001 0.00852 0.18556 38 A12 0.08581 -0.12117 -0.01144 0.19518 39 A13 -0.01407 -0.00259 0.00617 0.22062 40 A14 -0.01064 0.03500 -0.00800 0.22779 41 A15 0.04836 -0.02729 -0.00536 0.24744 42 A16 -0.00431 0.00222 0.00278 0.24923 43 A17 0.00785 -0.01389 0.00182 0.25561 44 A18 -0.00245 0.01843 0.00957 0.27477 45 A19 -0.04784 0.00792 0.01072 0.28434 46 A20 -0.00057 -0.01421 -0.00837 0.29613 47 A21 -0.00305 -0.00472 -0.01211 0.30432 48 A22 -0.00472 0.01929 -0.00004 0.31479 49 A23 0.00960 0.00318 -0.00048 0.31735 50 A24 0.00413 -0.01426 -0.00047 0.32890 51 A25 -0.00385 0.00844 -0.00263 0.33101 52 A26 -0.00819 0.01598 0.01066 0.33547 53 A27 0.00370 -0.00818 -0.01111 0.34224 54 A28 -0.00255 -0.00473 0.00021 0.35870 55 A29 0.00129 -0.01639 -0.00146 0.35901 56 A30 -0.00155 0.01344 -0.00707 0.36054 57 A31 0.00916 -0.00257 -0.00063 0.36629 58 A32 0.01390 -0.01628 -0.00345 0.46042 59 A33 0.00370 -0.00175 0.00930 0.48847 60 A34 0.12465 -0.12299 -0.00145 0.53974 61 A35 0.00769 -0.00179 -0.00974 0.59009 62 A36 -0.01757 -0.01076 0.00082 0.93170 63 A37 -0.01307 0.00731 0.00163 0.94189 64 A38 0.00621 0.02679 0.000001000.00000 65 A39 0.04002 -0.02035 0.000001000.00000 66 A40 0.07525 -0.10174 0.000001000.00000 67 A41 0.01543 0.01203 0.000001000.00000 68 A42 -0.02033 -0.01216 0.000001000.00000 69 A43 0.00083 0.01216 0.000001000.00000 70 A44 -0.01841 0.03325 0.000001000.00000 71 A45 -0.04900 0.10908 0.000001000.00000 72 A46 0.00256 0.00018 0.000001000.00000 73 A47 0.00283 -0.00417 0.000001000.00000 74 A48 -0.00513 0.00424 0.000001000.00000 75 A49 -0.00314 -0.00238 0.000001000.00000 76 A50 0.00465 0.00176 0.000001000.00000 77 A51 -0.00133 0.00127 0.000001000.00000 78 D1 -0.03146 -0.02602 0.000001000.00000 79 D2 0.13100 -0.18049 0.000001000.00000 80 D3 0.08801 -0.10303 0.000001000.00000 81 D4 -0.00240 0.05303 0.000001000.00000 82 D5 0.16006 -0.10144 0.000001000.00000 83 D6 0.11706 -0.02397 0.000001000.00000 84 D7 -0.00323 0.00531 0.000001000.00000 85 D8 0.00869 0.08144 0.000001000.00000 86 D9 -0.03013 -0.07582 0.000001000.00000 87 D10 -0.01820 0.00032 0.000001000.00000 88 D11 0.15325 -0.13531 0.000001000.00000 89 D12 -0.00633 0.01739 0.000001000.00000 90 D13 -0.10392 0.17021 0.000001000.00000 91 D14 -0.10492 0.15349 0.000001000.00000 92 D15 -0.09363 0.14412 0.000001000.00000 93 D16 0.05295 0.01873 0.000001000.00000 94 D17 0.05195 0.00202 0.000001000.00000 95 D18 0.06324 -0.00735 0.000001000.00000 96 D19 -0.04497 0.02761 0.000001000.00000 97 D20 -0.04598 0.01090 0.000001000.00000 98 D21 -0.03469 0.00153 0.000001000.00000 99 D22 0.02551 0.02488 0.000001000.00000 100 D23 0.02470 -0.01620 0.000001000.00000 101 D24 0.00632 0.01232 0.000001000.00000 102 D25 0.04030 0.02158 0.000001000.00000 103 D26 0.03949 -0.01950 0.000001000.00000 104 D27 0.02111 0.00903 0.000001000.00000 105 D28 0.04140 0.01400 0.000001000.00000 106 D29 0.04059 -0.02708 0.000001000.00000 107 D30 0.02221 0.00144 0.000001000.00000 108 D31 -0.00012 0.04141 0.000001000.00000 109 D32 -0.01276 -0.03359 0.000001000.00000 110 D33 -0.15163 0.18004 0.000001000.00000 111 D34 -0.16428 0.10503 0.000001000.00000 112 D35 -0.03504 0.06769 0.000001000.00000 113 D36 -0.04769 -0.00731 0.000001000.00000 114 D37 0.16026 -0.15469 0.000001000.00000 115 D38 0.15080 -0.14849 0.000001000.00000 116 D39 0.16203 -0.17069 0.000001000.00000 117 D40 0.01310 -0.01711 0.000001000.00000 118 D41 0.00364 -0.01091 0.000001000.00000 119 D42 0.01487 -0.03311 0.000001000.00000 120 D43 0.02517 0.00754 0.000001000.00000 121 D44 0.01571 0.01373 0.000001000.00000 122 D45 0.02694 -0.00847 0.000001000.00000 123 D46 0.05688 -0.02693 0.000001000.00000 124 D47 0.05778 0.00241 0.000001000.00000 125 D48 0.04706 -0.02024 0.000001000.00000 126 D49 0.02755 -0.01362 0.000001000.00000 127 D50 0.02845 0.01571 0.000001000.00000 128 D51 0.01773 -0.00693 0.000001000.00000 129 D52 0.02764 -0.00652 0.000001000.00000 130 D53 0.02855 0.02281 0.000001000.00000 131 D54 0.01782 0.00017 0.000001000.00000 132 D55 0.21042 -0.12547 0.000001000.00000 133 D56 -0.03757 0.00536 0.000001000.00000 134 D57 -0.03759 0.01741 0.000001000.00000 135 D58 -0.04851 0.02220 0.000001000.00000 136 D59 -0.03847 -0.01043 0.000001000.00000 137 D60 -0.03849 0.00162 0.000001000.00000 138 D61 -0.04941 0.00641 0.000001000.00000 139 D62 -0.02672 -0.01001 0.000001000.00000 140 D63 -0.02674 0.00204 0.000001000.00000 141 D64 -0.03766 0.00683 0.000001000.00000 142 D65 0.01257 0.01070 0.000001000.00000 143 D66 0.00541 0.00344 0.000001000.00000 144 D67 -0.01346 -0.01326 0.000001000.00000 145 D68 -0.00941 0.00129 0.000001000.00000 146 D69 -0.03223 -0.01323 0.000001000.00000 147 D70 -0.15063 0.13585 0.000001000.00000 148 D71 0.00308 -0.00287 0.000001000.00000 149 D72 0.12504 -0.17201 0.000001000.00000 150 D73 0.00665 -0.02293 0.000001000.00000 151 D74 0.16036 -0.16165 0.000001000.00000 152 D75 -0.03694 -0.01362 0.000001000.00000 153 D76 -0.15533 0.13545 0.000001000.00000 154 D77 -0.00162 -0.00326 0.000001000.00000 155 D78 0.03182 -0.00778 0.000001000.00000 156 D79 0.21884 -0.18617 0.000001000.00000 157 D80 -0.00962 -0.00396 0.000001000.00000 158 D81 -0.00123 0.00407 0.000001000.00000 159 D82 -0.00689 -0.00399 0.000001000.00000 160 D83 0.00150 0.00404 0.000001000.00000 161 D84 -0.16488 0.14369 0.000001000.00000 162 D85 -0.15649 0.15172 0.000001000.00000 163 D86 0.06003 -0.00434 0.000001000.00000 164 D87 0.05526 -0.02075 0.000001000.00000 165 D88 0.00974 0.00937 0.000001000.00000 166 D89 0.00498 -0.00704 0.000001000.00000 167 D90 0.16055 -0.11798 0.000001000.00000 168 D91 0.15578 -0.13439 0.000001000.00000 RFO step: Lambda0=2.064501383D-03 Lambda=-2.28661996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.05124800 RMS(Int)= 0.00128660 Iteration 2 RMS(Cart)= 0.00122929 RMS(Int)= 0.00058128 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00058128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57311 0.00205 0.00000 0.01745 0.01779 2.59090 R2 2.69540 -0.00057 0.00000 -0.01909 -0.01829 2.67710 R3 2.05464 -0.00057 0.00000 -0.00034 -0.00034 2.05430 R4 2.04639 -0.00173 0.00000 0.00241 0.00238 2.04877 R5 2.84700 0.00319 0.00000 0.00600 0.00588 2.85288 R6 4.41544 0.02723 0.00000 0.11330 0.11378 4.52922 R7 2.57194 0.00243 0.00000 0.02395 0.02441 2.59635 R8 2.05536 -0.00005 0.00000 -0.00001 -0.00001 2.05535 R9 2.84565 0.00334 0.00000 0.00832 0.00795 2.85360 R10 4.57435 0.03025 0.00000 0.10290 0.10252 4.67687 R11 2.05442 -0.00069 0.00000 -0.00029 -0.00029 2.05413 R12 8.27021 0.00695 0.00000 0.13956 0.13939 8.40960 R13 2.07518 0.00028 0.00000 0.00058 0.00058 2.07576 R14 2.07171 0.00011 0.00000 0.00245 0.00245 2.07415 R15 2.92923 -0.00219 0.00000 -0.00335 -0.00387 2.92536 R16 2.07830 0.00009 0.00000 0.00025 0.00025 2.07854 R17 2.07396 -0.00040 0.00000 -0.00163 -0.00163 2.07233 R18 2.65441 -0.00027 0.00000 -0.00743 -0.00790 2.64651 R19 2.64517 -0.00040 0.00000 -0.00344 -0.00389 2.64127 R20 2.56979 0.00043 0.00000 0.00596 0.00634 2.57613 R21 2.02788 -0.00335 0.00000 0.01056 0.01070 2.03858 R22 2.77927 0.00099 0.00000 0.01146 0.01164 2.79091 R23 2.04596 -0.00280 0.00000 0.00067 0.00067 2.04663 R24 2.78972 0.00047 0.00000 0.00445 0.00463 2.79435 R25 2.27076 0.00086 0.00000 -0.00100 -0.00100 2.26976 R26 2.27142 0.00039 0.00000 -0.00083 -0.00083 2.27060 A1 2.11109 -0.00295 0.00000 -0.01754 -0.01862 2.09247 A2 2.09435 0.00096 0.00000 -0.00190 -0.00179 2.09256 A3 2.06034 0.00176 0.00000 0.01254 0.01281 2.07316 A4 2.10963 -0.00202 0.00000 -0.00655 -0.00682 2.10281 A5 2.10162 0.00360 0.00000 0.00150 -0.00186 2.09976 A6 1.49049 0.01029 0.00000 0.08802 0.08807 1.57856 A7 2.06654 -0.00217 0.00000 -0.00470 -0.00554 2.06100 A8 1.68247 -0.00392 0.00000 -0.01935 -0.01946 1.66301 A9 1.63815 -0.00093 0.00000 0.01806 0.01837 1.65652 A10 2.08755 -0.00237 0.00000 -0.00830 -0.00656 2.08099 A11 2.13512 0.00369 0.00000 0.00304 -0.00034 2.13478 A12 1.42669 0.01047 0.00000 0.09448 0.09450 1.52119 A13 2.05264 -0.00197 0.00000 -0.00243 -0.00270 2.04994 A14 1.86863 -0.00380 0.00000 -0.05928 -0.05968 1.80895 A15 1.54439 -0.00135 0.00000 0.01836 0.01886 1.56325 A16 2.12356 -0.00264 0.00000 -0.01067 -0.01217 2.11140 A17 2.06846 0.00150 0.00000 0.00820 0.00774 2.07620 A18 2.08648 0.00086 0.00000 -0.00409 -0.00445 2.08204 A19 0.68458 0.00443 0.00000 0.03355 0.03341 0.71799 A20 1.87927 0.00098 0.00000 0.00822 0.00866 1.88794 A21 1.92041 0.00070 0.00000 -0.00613 -0.00597 1.91444 A22 1.99859 -0.00192 0.00000 -0.00821 -0.00920 1.98939 A23 1.82120 -0.00056 0.00000 0.00085 0.00071 1.82191 A24 1.90912 0.00053 0.00000 0.00515 0.00526 1.91438 A25 1.92619 0.00041 0.00000 0.00128 0.00170 1.92789 A26 2.01279 -0.00236 0.00000 -0.01701 -0.01759 1.99520 A27 1.86786 0.00023 0.00000 -0.00192 -0.00199 1.86587 A28 1.90636 0.00223 0.00000 0.01441 0.01469 1.92104 A29 1.92210 0.00045 0.00000 -0.00120 -0.00119 1.92092 A30 1.92159 -0.00018 0.00000 -0.00070 -0.00043 1.92116 A31 1.82292 -0.00014 0.00000 0.00902 0.00892 1.83184 A32 1.90444 -0.00009 0.00000 0.00118 0.00097 1.90541 A33 1.86906 -0.00399 0.00000 -0.01937 -0.01946 1.84960 A34 1.25322 0.00366 0.00000 0.08968 0.08984 1.34306 A35 1.78257 0.00256 0.00000 -0.01850 -0.01900 1.76358 A36 2.21764 -0.00010 0.00000 0.00731 0.00665 2.22430 A37 1.89406 0.00000 0.00000 -0.00478 -0.00509 1.88897 A38 2.15932 -0.00032 0.00000 -0.01262 -0.01374 2.14558 A39 1.90142 -0.00275 0.00000 -0.01237 -0.01277 1.88865 A40 1.37332 0.00141 0.00000 0.07153 0.07116 1.44448 A41 1.70983 0.00248 0.00000 -0.03211 -0.03220 1.67763 A42 2.19799 0.00273 0.00000 0.02633 0.02589 2.22388 A43 1.88571 -0.00059 0.00000 -0.00196 -0.00223 1.88349 A44 2.16743 -0.00255 0.00000 -0.03495 -0.03508 2.13235 A45 0.83059 0.00135 0.00000 -0.04683 -0.04769 0.78290 A46 1.86768 0.00005 0.00000 0.00246 0.00285 1.87053 A47 2.11999 0.00020 0.00000 0.00433 0.00409 2.12407 A48 2.29492 -0.00023 0.00000 -0.00634 -0.00658 2.28834 A49 1.86981 0.00067 0.00000 0.00282 0.00320 1.87301 A50 2.12488 0.00006 0.00000 0.00192 0.00168 2.12656 A51 2.28757 -0.00069 0.00000 -0.00416 -0.00440 2.28317 D1 -2.92402 -0.00050 0.00000 -0.00238 -0.00284 -2.92686 D2 0.33087 0.00581 0.00000 0.09984 0.09942 0.43029 D3 -1.27099 0.00110 0.00000 0.02749 0.02658 -1.24441 D4 0.01431 -0.00162 0.00000 -0.04075 -0.04081 -0.02650 D5 -3.01398 0.00469 0.00000 0.06147 0.06145 -2.95253 D6 1.66735 -0.00002 0.00000 -0.01089 -0.01140 1.65595 D7 -0.00134 0.00110 0.00000 0.02109 0.02086 0.01952 D8 3.03595 -0.00191 0.00000 -0.05202 -0.05226 2.98368 D9 -2.94353 0.00228 0.00000 0.06029 0.06002 -2.88351 D10 0.09376 -0.00074 0.00000 -0.01283 -0.01311 0.08065 D11 1.78464 0.00673 0.00000 0.06731 0.06696 1.85160 D12 -1.46803 0.00091 0.00000 -0.03251 -0.03284 -1.50086 D13 -0.45165 -0.00610 0.00000 -0.10900 -0.10903 -0.56068 D14 1.69317 -0.00693 0.00000 -0.12342 -0.12356 1.56960 D15 -2.62612 -0.00591 0.00000 -0.10705 -0.10709 -2.73321 D16 2.80048 0.00006 0.00000 -0.00913 -0.00909 2.79140 D17 -1.33788 -0.00077 0.00000 -0.02355 -0.02362 -1.36150 D18 0.62602 0.00025 0.00000 -0.00719 -0.00715 0.61886 D19 1.06549 0.00542 0.00000 0.00372 0.00392 1.06941 D20 -3.07288 0.00459 0.00000 -0.01070 -0.01062 -3.08349 D21 -1.10898 0.00561 0.00000 0.00567 0.00585 -1.10313 D22 0.93775 0.00007 0.00000 -0.01743 -0.01743 0.92032 D23 3.10790 0.00337 0.00000 0.03046 0.03052 3.13842 D24 -1.02143 0.00045 0.00000 0.00208 0.00164 -1.01980 D25 3.04256 -0.00100 0.00000 -0.01622 -0.01607 3.02649 D26 -1.07048 0.00230 0.00000 0.03167 0.03189 -1.03859 D27 1.08338 -0.00062 0.00000 0.00328 0.00300 1.08638 D28 -1.16081 -0.00391 0.00000 -0.02070 -0.02157 -1.18238 D29 1.00934 -0.00061 0.00000 0.02719 0.02638 1.03572 D30 -3.11999 -0.00353 0.00000 -0.00120 -0.00251 -3.12250 D31 3.09490 -0.00168 0.00000 -0.06063 -0.06031 3.03459 D32 0.05866 0.00133 0.00000 0.01252 0.01235 0.07102 D33 -0.18452 -0.00746 0.00000 -0.12775 -0.12746 -0.31198 D34 3.06243 -0.00445 0.00000 -0.05461 -0.05480 3.00763 D35 1.26254 -0.00305 0.00000 -0.04434 -0.04408 1.21846 D36 -1.77370 -0.00004 0.00000 0.02880 0.02858 -1.74512 D37 -2.08921 0.00657 0.00000 0.09917 0.09921 -1.99001 D38 2.21929 0.00635 0.00000 0.09687 0.09678 2.31607 D39 0.03799 0.00671 0.00000 0.10641 0.10621 0.14419 D40 0.91717 0.00085 0.00000 0.03286 0.03289 0.95006 D41 -1.05751 0.00063 0.00000 0.03056 0.03047 -1.02705 D42 3.04437 0.00099 0.00000 0.04010 0.03989 3.08426 D43 2.81101 -0.00450 0.00000 -0.02499 -0.02514 2.78587 D44 0.83633 -0.00472 0.00000 -0.02729 -0.02756 0.80877 D45 -1.34497 -0.00436 0.00000 -0.01775 -0.01814 -1.36311 D46 -1.12319 0.00034 0.00000 0.00909 0.00817 -1.11502 D47 2.99162 -0.00085 0.00000 -0.01562 -0.01642 2.97519 D48 0.86571 -0.00004 0.00000 -0.01142 -0.01210 0.85361 D49 3.09119 -0.00001 0.00000 -0.00769 -0.00716 3.08402 D50 0.92281 -0.00119 0.00000 -0.03240 -0.03176 0.89105 D51 -1.20310 -0.00039 0.00000 -0.02819 -0.02743 -1.23053 D52 1.02336 0.00303 0.00000 -0.00319 -0.00236 1.02100 D53 -1.14502 0.00185 0.00000 -0.02789 -0.02696 -1.17198 D54 3.01226 0.00265 0.00000 -0.02369 -0.02263 2.98963 D55 -1.90688 -0.00468 0.00000 0.03056 0.03041 -1.87646 D56 0.25978 -0.00096 0.00000 0.00490 0.00468 0.26447 D57 -1.85593 0.00007 0.00000 0.02053 0.02051 -1.83541 D58 2.42629 0.00009 0.00000 0.01072 0.01065 2.43694 D59 2.37060 -0.00061 0.00000 0.01376 0.01347 2.38408 D60 0.25489 0.00043 0.00000 0.02939 0.02930 0.28419 D61 -1.74608 0.00044 0.00000 0.01958 0.01944 -1.72664 D62 -1.91847 -0.00076 0.00000 0.01841 0.01828 -1.90019 D63 2.24900 0.00028 0.00000 0.03404 0.03411 2.28311 D64 0.24803 0.00029 0.00000 0.02422 0.02425 0.27228 D65 -0.05658 0.00009 0.00000 -0.00634 -0.00614 -0.06272 D66 3.11827 -0.00044 0.00000 -0.01855 -0.01842 3.09985 D67 0.07531 -0.00029 0.00000 0.00430 0.00412 0.07943 D68 -3.10773 0.00070 0.00000 0.01722 0.01694 -3.09079 D69 0.10397 -0.00071 0.00000 0.00688 0.00669 0.11066 D70 -1.45942 -0.00145 0.00000 -0.08468 -0.08555 -1.54497 D71 1.94391 0.00068 0.00000 -0.03603 -0.03619 1.90772 D72 1.49662 0.00107 0.00000 0.10787 0.10818 1.60479 D73 -0.06677 0.00032 0.00000 0.01631 0.01593 -0.05083 D74 -2.94663 0.00245 0.00000 0.06496 0.06530 -2.88133 D75 -1.80834 -0.00178 0.00000 0.03919 0.03921 -1.76913 D76 2.91146 -0.00253 0.00000 -0.05237 -0.05303 2.85843 D77 0.03160 -0.00040 0.00000 -0.00372 -0.00367 0.02793 D78 -0.65915 -0.00418 0.00000 -0.04530 -0.04455 -0.70370 D79 2.66893 -0.00096 0.00000 0.03203 0.03257 2.70149 D80 -1.95633 0.00350 0.00000 0.03806 0.03784 -1.91848 D81 1.14739 0.00412 0.00000 0.05227 0.05203 1.19942 D82 0.01404 0.00019 0.00000 0.00617 0.00602 0.02006 D83 3.11776 0.00081 0.00000 0.02039 0.02020 3.13796 D84 2.99896 -0.00252 0.00000 -0.05744 -0.05688 2.94208 D85 -0.18051 -0.00190 0.00000 -0.04323 -0.04269 -0.22320 D86 1.90543 -0.00171 0.00000 -0.02755 -0.02748 1.87795 D87 -1.18940 -0.00286 0.00000 -0.04236 -0.04211 -1.23151 D88 -0.06636 0.00044 0.00000 -0.00022 -0.00013 -0.06649 D89 3.12199 -0.00072 0.00000 -0.01503 -0.01476 3.10724 D90 -2.95190 0.00154 0.00000 0.03611 0.03514 -2.91676 D91 0.23645 0.00039 0.00000 0.02130 0.02052 0.25697 Item Value Threshold Converged? Maximum Force 0.030251 0.000450 NO RMS Force 0.004208 0.000300 NO Maximum Displacement 0.278109 0.001800 NO RMS Displacement 0.051222 0.001200 NO Predicted change in Energy=-1.286962D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318116 1.605437 0.177655 2 6 0 -1.001615 1.423725 -0.146476 3 6 0 0.754469 -0.765982 -0.112187 4 6 0 1.197740 0.495274 0.204719 5 1 0 0.739335 2.607490 0.192679 6 1 0 -1.636576 2.274970 -0.364676 7 1 0 1.472717 -1.579896 -0.180289 8 1 0 2.264517 0.671663 0.316257 9 6 0 -0.711356 -1.128755 -0.117676 10 1 0 -0.886478 -1.859166 0.683832 11 1 0 -0.954366 -1.672212 -1.039802 12 6 0 -1.659735 0.081319 0.063178 13 1 0 -2.076783 0.085003 1.080958 14 1 0 -2.528575 -0.019219 -0.598341 15 8 0 1.646391 2.048127 -2.716375 16 6 0 0.547679 0.027130 -2.447419 17 6 0 -0.402611 1.004374 -2.428976 18 1 0 0.392789 -1.036705 -2.536889 19 1 0 -1.472718 0.883981 -2.544416 20 6 0 1.864026 0.666422 -2.646737 21 8 0 2.966800 0.196564 -2.722733 22 6 0 0.272951 2.300118 -2.655311 23 8 0 -0.172267 3.412246 -2.748430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371047 0.000000 3 C 2.428589 2.807103 0.000000 4 C 1.416662 2.412990 1.373931 0.000000 5 H 1.087088 2.132424 3.387254 2.161420 0.000000 6 H 2.136169 1.084161 3.876627 3.394831 2.462959 7 H 3.406989 3.891684 1.087646 2.128421 4.267453 8 H 2.163243 3.383391 2.128528 1.086999 2.467565 9 C 2.936467 2.569092 1.510059 2.527065 4.019994 10 H 3.702801 3.388221 2.126359 3.180708 4.778652 11 H 3.720806 3.222591 2.145190 3.298241 4.764818 12 C 2.499588 1.509680 2.564576 2.890771 3.486237 13 H 2.977116 2.110630 3.188065 3.414471 3.883619 14 H 3.368283 2.148925 3.401820 3.846431 4.266680 15 O 3.214918 3.742485 3.936564 3.338477 3.098102 16 C 3.071606 3.105661 2.474894 2.770483 3.696635 17 C 2.770424 2.396762 3.136958 3.123565 3.278277 18 H 3.788831 3.702992 2.466432 3.242117 4.566267 19 H 3.337253 2.502674 3.687611 3.852296 3.918591 20 C 3.353920 3.877720 3.115582 2.933264 3.618697 21 O 4.172853 4.887877 3.554695 3.433479 4.390193 22 C 2.917245 2.947344 4.012520 3.506062 2.902248 23 O 3.473759 3.378194 5.026551 4.371125 3.182573 6 7 8 9 10 6 H 0.000000 7 H 4.955976 0.000000 8 H 4.272328 2.437831 0.000000 9 C 3.535871 2.231059 3.505085 0.000000 10 H 4.330485 2.527943 4.058198 1.098446 0.000000 11 H 4.062198 2.576435 4.206406 1.097595 1.735071 12 C 2.235107 3.554035 3.976469 1.548034 2.179133 13 H 2.660751 4.118444 4.447001 2.185022 2.313943 14 H 2.472563 4.315185 4.928239 2.182749 2.779542 15 O 4.044728 4.429948 3.387268 4.733370 5.765741 16 C 3.763187 2.928841 3.316754 2.889454 3.926787 17 C 2.720003 3.905368 3.841949 3.160327 4.257177 18 H 4.450171 2.648559 3.816062 2.660865 3.561742 19 H 2.590939 4.509476 4.711205 3.243430 4.276694 20 C 4.477661 3.358934 2.989942 4.031303 5.003654 21 O 5.574161 3.442690 3.155056 4.698045 5.538814 22 C 2.982270 4.756016 3.930447 4.377856 5.458370 23 O 3.019914 5.850026 4.779227 5.275621 6.330743 11 12 13 14 15 11 H 0.000000 12 C 2.188374 0.000000 13 H 2.974096 1.099918 0.000000 14 H 2.324953 1.096630 1.742133 0.000000 15 O 4.838984 4.746021 5.668829 5.117649 0.000000 16 C 2.669325 3.343458 4.397795 3.589510 2.316016 17 C 3.065673 2.939935 3.995964 2.986418 2.317419 18 H 2.111863 3.496166 4.521707 3.650700 3.334655 19 H 3.011092 2.734736 3.761196 2.391194 3.333714 20 C 3.999349 4.483624 5.455616 4.894996 1.400472 21 O 4.658340 5.401797 6.318089 5.895656 2.274160 22 C 4.460447 4.006062 4.938390 4.178397 1.397700 23 O 5.420591 4.605733 5.418666 4.685086 2.273624 16 17 18 19 20 16 C 0.000000 17 C 1.363230 0.000000 18 H 1.078768 2.193241 0.000000 19 H 2.196727 1.083028 2.677537 0.000000 20 C 1.476885 2.302016 2.253275 3.345395 0.000000 21 O 2.440625 3.477324 2.860249 4.495960 1.201104 22 C 2.298949 1.478704 3.341074 2.250579 2.280473 23 O 3.473894 2.439869 4.489677 2.850425 3.419997 21 22 23 21 O 0.000000 22 C 3.418524 0.000000 23 O 4.493886 1.201548 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801699 -0.592751 1.434651 2 6 0 1.330032 -1.377725 0.442458 3 6 0 1.514166 1.418286 0.274408 4 6 0 0.907406 0.817470 1.350767 5 1 0 0.115571 -1.024041 2.159206 6 1 0 1.087996 -2.433152 0.388623 7 1 0 1.491567 2.502321 0.188782 8 1 0 0.358792 1.429585 2.062036 9 6 0 2.431374 0.665165 -0.659303 10 1 0 3.443938 1.076875 -0.550711 11 1 0 2.158871 0.882229 -1.700140 12 6 0 2.460921 -0.863208 -0.415152 13 1 0 3.397631 -1.147073 0.086660 14 1 0 2.479860 -1.397084 -1.372866 15 8 0 -2.152463 -0.013971 0.306096 16 6 0 -0.428252 0.685581 -1.072908 17 6 0 -0.401525 -0.677320 -1.059411 18 1 0 0.098870 1.345286 -1.744230 19 1 0 0.119048 -1.332173 -1.747250 20 6 0 -1.548546 1.134178 -0.221502 21 8 0 -1.938214 2.236122 0.055138 22 6 0 -1.530737 -1.146217 -0.227798 23 8 0 -1.905745 -2.257591 0.032845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357548 0.8315577 0.6303090 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.7448944828 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= 215 RedAO= T EigKep= 9.63D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000140 -0.011344 -0.003755 Ang= 1.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.682788745 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010451751 0.008342753 0.002396636 2 6 0.009934693 -0.000792859 0.008188045 3 6 0.001817928 0.011136802 0.010009718 4 6 0.003998244 -0.014367535 0.008537910 5 1 -0.000400319 -0.000105812 0.000835021 6 1 -0.001301190 0.001951985 0.002763703 7 1 -0.000365576 0.000040745 -0.002377099 8 1 -0.000219855 -0.000465867 0.000292882 9 6 0.001112300 -0.004101632 0.001174859 10 1 0.000164769 0.000967122 0.000762966 11 1 0.000078801 -0.000840150 0.000866104 12 6 -0.005398738 0.001991102 -0.001039202 13 1 0.001206992 -0.000030521 0.000245821 14 1 -0.000169761 -0.000166513 0.000577601 15 8 0.000601960 0.000824049 0.000676041 16 6 -0.003638282 -0.000422325 -0.014322574 17 6 -0.000784684 -0.005118014 -0.015938448 18 1 0.003356857 0.000119217 -0.002993424 19 1 0.001760224 0.001984983 -0.000527150 20 6 -0.001467963 -0.000681537 0.001093124 21 8 0.000840960 -0.000625459 -0.001698500 22 6 -0.000113461 -0.000052369 0.002427785 23 8 -0.000562148 0.000411836 -0.001951818 ------------------------------------------------------------------- Cartesian Forces: Max 0.015938448 RMS 0.004660878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015577445 RMS 0.002217271 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02132 0.00043 0.00414 0.00766 0.00900 Eigenvalues --- 0.01057 0.01319 0.01648 0.01701 0.01779 Eigenvalues --- 0.02295 0.02699 0.02727 0.03131 0.03311 Eigenvalues --- 0.03538 0.03684 0.03993 0.04321 0.04559 Eigenvalues --- 0.04601 0.04932 0.05315 0.06381 0.08186 Eigenvalues --- 0.08312 0.08406 0.08797 0.09280 0.11207 Eigenvalues --- 0.11433 0.11679 0.11880 0.14127 0.14921 Eigenvalues --- 0.15919 0.18383 0.19279 0.21983 0.22721 Eigenvalues --- 0.24582 0.24898 0.25505 0.27396 0.28368 Eigenvalues --- 0.29528 0.30304 0.31476 0.31732 0.32881 Eigenvalues --- 0.33089 0.33462 0.34006 0.35866 0.35894 Eigenvalues --- 0.36029 0.36580 0.45830 0.48818 0.53584 Eigenvalues --- 0.58682 0.93169 0.941821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D91 D85 1 0.47875 0.47202 -0.20155 -0.16686 0.16333 D2 D74 R2 D76 D13 1 -0.16140 -0.15143 0.15114 0.15014 0.13608 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04055 -0.10320 0.01293 -0.02132 2 R2 -0.03908 0.15114 0.00038 0.00043 3 R3 -0.00031 0.00152 0.00153 0.00414 4 R4 0.00006 -0.00903 -0.00044 0.00766 5 R5 0.01718 -0.02253 -0.00125 0.00900 6 R6 -0.36788 0.47202 -0.00129 0.01057 7 R7 0.04645 -0.09791 0.00062 0.01319 8 R8 0.00167 -0.00041 0.00282 0.01648 9 R9 0.01561 -0.00900 -0.00513 0.01701 10 R10 -0.49652 0.47875 0.00319 0.01779 11 R11 -0.00028 0.00006 -0.00054 0.02295 12 R12 0.01309 0.12712 -0.00080 0.02699 13 R13 -0.00147 -0.00294 0.00564 0.02727 14 R14 -0.00035 0.00086 -0.00382 0.03131 15 R15 0.00411 0.02626 0.00328 0.03311 16 R16 -0.00191 -0.00145 -0.00196 0.03538 17 R17 -0.00006 0.00171 -0.00341 0.03684 18 R18 0.00771 0.00670 0.00188 0.03993 19 R19 0.00650 0.00473 0.01127 0.04321 20 R20 0.05600 -0.06047 -0.00698 0.04559 21 R21 0.00516 -0.01480 0.00150 0.04601 22 R22 0.01262 -0.00227 -0.00646 0.04932 23 R23 0.00441 -0.01456 0.00211 0.05315 24 R24 0.00809 -0.00477 0.00164 0.06381 25 R25 -0.00107 0.00264 0.00468 0.08186 26 R26 -0.00120 0.00217 0.00273 0.08312 27 A1 -0.00852 0.02733 0.00047 0.08406 28 A2 0.00122 0.01084 -0.00148 0.08797 29 A3 0.01476 -0.02160 0.00084 0.09280 30 A4 0.01007 0.01208 0.00029 0.11207 31 A5 -0.02460 0.01860 0.00248 0.11433 32 A6 0.03587 -0.10549 0.00062 0.11679 33 A7 -0.01339 -0.00824 -0.00046 0.11880 34 A8 0.08301 0.00273 0.00009 0.14127 35 A9 0.01296 -0.00112 0.00210 0.14921 36 A10 0.00691 0.02457 -0.00493 0.15919 37 A11 -0.01923 -0.00101 0.00366 0.18383 38 A12 0.07578 -0.08860 -0.00537 0.19279 39 A13 -0.01280 -0.00161 0.00262 0.21983 40 A14 -0.00278 -0.00041 0.00047 0.22721 41 A15 0.04831 -0.01911 -0.00062 0.24582 42 A16 -0.00512 0.00206 0.00058 0.24898 43 A17 0.00842 -0.01644 -0.00289 0.25505 44 A18 0.00062 0.01918 0.00300 0.27396 45 A19 -0.05509 0.01193 0.00331 0.28368 46 A20 -0.00105 -0.01236 -0.00387 0.29528 47 A21 -0.00205 -0.01131 -0.00432 0.30304 48 A22 -0.00524 0.02385 -0.00026 0.31476 49 A23 0.00952 0.00661 -0.00043 0.31732 50 A24 0.00287 -0.01693 -0.00051 0.32881 51 A25 -0.00269 0.00806 -0.00097 0.33089 52 A26 -0.00646 0.01471 0.00345 0.33462 53 A27 0.00409 -0.01335 -0.00538 0.34006 54 A28 -0.00454 -0.00129 -0.00019 0.35866 55 A29 0.00070 -0.02197 -0.00044 0.35894 56 A30 -0.00029 0.01569 -0.00181 0.36029 57 A31 0.00788 0.00420 -0.00003 0.36580 58 A32 0.01340 -0.01656 0.00411 0.45830 59 A33 0.00556 -0.00169 -0.00085 0.48818 60 A34 0.11318 -0.09888 -0.00055 0.53584 61 A35 0.01383 -0.01649 -0.00757 0.58682 62 A36 -0.02138 0.00015 0.00053 0.93169 63 A37 -0.01338 0.00469 0.00158 0.94182 64 A38 0.00127 0.02533 0.000001000.00000 65 A39 0.03844 -0.02249 0.000001000.00000 66 A40 0.06810 -0.09235 0.000001000.00000 67 A41 0.02403 -0.01262 0.000001000.00000 68 A42 -0.03010 0.00382 0.000001000.00000 69 A43 0.00197 0.01296 0.000001000.00000 70 A44 -0.01521 0.02672 0.000001000.00000 71 A45 -0.04105 0.08870 0.000001000.00000 72 A46 0.00299 0.00140 0.000001000.00000 73 A47 0.00181 0.00018 0.000001000.00000 74 A48 -0.00468 -0.00101 0.000001000.00000 75 A49 -0.00364 -0.00172 0.000001000.00000 76 A50 0.00443 0.00140 0.000001000.00000 77 A51 -0.00074 0.00126 0.000001000.00000 78 D1 -0.03520 -0.04078 0.000001000.00000 79 D2 0.11779 -0.16140 0.000001000.00000 80 D3 0.08334 -0.09930 0.000001000.00000 81 D4 0.00218 0.03481 0.000001000.00000 82 D5 0.15518 -0.08580 0.000001000.00000 83 D6 0.12072 -0.02371 0.000001000.00000 84 D7 -0.00713 0.03568 0.000001000.00000 85 D8 0.01836 0.06871 0.000001000.00000 86 D9 -0.04228 -0.04345 0.000001000.00000 87 D10 -0.01680 -0.01041 0.000001000.00000 88 D11 0.14278 -0.11607 0.000001000.00000 89 D12 -0.00833 0.00511 0.000001000.00000 90 D13 -0.08814 0.13608 0.000001000.00000 91 D14 -0.08844 0.10794 0.000001000.00000 92 D15 -0.07926 0.10515 0.000001000.00000 93 D16 0.05835 0.01594 0.000001000.00000 94 D17 0.05806 -0.01221 0.000001000.00000 95 D18 0.06724 -0.01500 0.000001000.00000 96 D19 -0.04168 0.01482 0.000001000.00000 97 D20 -0.04198 -0.01333 0.000001000.00000 98 D21 -0.03280 -0.01612 0.000001000.00000 99 D22 0.02403 0.01633 0.000001000.00000 100 D23 0.01722 -0.01087 0.000001000.00000 101 D24 0.00311 0.01275 0.000001000.00000 102 D25 0.04348 0.01683 0.000001000.00000 103 D26 0.03668 -0.01037 0.000001000.00000 104 D27 0.02257 0.01325 0.000001000.00000 105 D28 0.04425 0.00869 0.000001000.00000 106 D29 0.03744 -0.01850 0.000001000.00000 107 D30 0.02333 0.00512 0.000001000.00000 108 D31 0.01178 -0.00526 0.000001000.00000 109 D32 -0.01457 -0.03484 0.000001000.00000 110 D33 -0.13525 0.12186 0.000001000.00000 111 D34 -0.16160 0.09229 0.000001000.00000 112 D35 -0.02841 0.04303 0.000001000.00000 113 D36 -0.05475 0.01345 0.000001000.00000 114 D37 0.15074 -0.11732 0.000001000.00000 115 D38 0.14112 -0.11277 0.000001000.00000 116 D39 0.15015 -0.13216 0.000001000.00000 117 D40 0.00840 0.01059 0.000001000.00000 118 D41 -0.00122 0.01514 0.000001000.00000 119 D42 0.00782 -0.00425 0.000001000.00000 120 D43 0.02945 -0.00033 0.000001000.00000 121 D44 0.01983 0.00422 0.000001000.00000 122 D45 0.02886 -0.01517 0.000001000.00000 123 D46 0.05624 -0.02596 0.000001000.00000 124 D47 0.05793 -0.00785 0.000001000.00000 125 D48 0.04890 -0.02788 0.000001000.00000 126 D49 0.03034 -0.02907 0.000001000.00000 127 D50 0.03202 -0.01097 0.000001000.00000 128 D51 0.02300 -0.03099 0.000001000.00000 129 D52 0.03083 -0.02217 0.000001000.00000 130 D53 0.03252 -0.00407 0.000001000.00000 131 D54 0.02350 -0.02409 0.000001000.00000 132 D55 0.20946 -0.12255 0.000001000.00000 133 D56 -0.04060 0.01272 0.000001000.00000 134 D57 -0.04197 0.03608 0.000001000.00000 135 D58 -0.05174 0.03462 0.000001000.00000 136 D59 -0.04345 0.00066 0.000001000.00000 137 D60 -0.04482 0.02402 0.000001000.00000 138 D61 -0.05460 0.02256 0.000001000.00000 139 D62 -0.03183 0.00347 0.000001000.00000 140 D63 -0.03320 0.02684 0.000001000.00000 141 D64 -0.04297 0.02537 0.000001000.00000 142 D65 0.01500 0.00534 0.000001000.00000 143 D66 0.00947 -0.02005 0.000001000.00000 144 D67 -0.01580 -0.00957 0.000001000.00000 145 D68 -0.01430 0.02092 0.000001000.00000 146 D69 -0.03223 -0.00556 0.000001000.00000 147 D70 -0.14080 0.13270 0.000001000.00000 148 D71 0.01137 -0.02363 0.000001000.00000 149 D72 0.11191 -0.13335 0.000001000.00000 150 D73 0.00334 0.00490 0.000001000.00000 151 D74 0.15551 -0.15143 0.000001000.00000 152 D75 -0.04484 0.01188 0.000001000.00000 153 D76 -0.15341 0.15014 0.000001000.00000 154 D77 -0.00124 -0.00619 0.000001000.00000 155 D78 0.04485 -0.03990 0.000001000.00000 156 D79 0.22506 -0.20155 0.000001000.00000 157 D80 -0.01623 0.00864 0.000001000.00000 158 D81 -0.00986 0.03734 0.000001000.00000 159 D82 -0.00866 0.00128 0.000001000.00000 160 D83 -0.00229 0.02998 0.000001000.00000 161 D84 -0.16034 0.13464 0.000001000.00000 162 D85 -0.15398 0.16333 0.000001000.00000 163 D86 0.06218 -0.01704 0.000001000.00000 164 D87 0.06038 -0.05127 0.000001000.00000 165 D88 0.01089 0.00899 0.000001000.00000 166 D89 0.00909 -0.02523 0.000001000.00000 167 D90 0.15683 -0.13264 0.000001000.00000 168 D91 0.15504 -0.16686 0.000001000.00000 RFO step: Lambda0=6.095889978D-03 Lambda=-9.43459521D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04727639 RMS(Int)= 0.00241847 Iteration 2 RMS(Cart)= 0.00216708 RMS(Int)= 0.00135434 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00135433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59090 -0.00479 0.00000 0.03575 0.03592 2.62682 R2 2.67710 0.00741 0.00000 -0.01012 -0.00920 2.66790 R3 2.05430 -0.00024 0.00000 -0.00070 -0.00070 2.05360 R4 2.04877 -0.00059 0.00000 0.00444 0.00502 2.05379 R5 2.85288 0.00051 0.00000 0.01360 0.01402 2.86690 R6 4.52922 0.01421 0.00000 -0.09259 -0.08979 4.43943 R7 2.59635 -0.00669 0.00000 0.01389 0.01461 2.61097 R8 2.05535 -0.00012 0.00000 0.00039 0.00039 2.05574 R9 2.85360 0.00024 0.00000 -0.00870 -0.00862 2.84497 R10 4.67687 0.01558 0.00000 -0.03682 -0.03717 4.63970 R11 2.05413 -0.00026 0.00000 0.00062 0.00062 2.05475 R12 8.40960 0.00400 0.00000 0.06864 0.06581 8.47541 R13 2.07576 -0.00011 0.00000 0.00167 0.00167 2.07743 R14 2.07415 -0.00033 0.00000 -0.00127 -0.00127 2.07288 R15 2.92536 0.00072 0.00000 0.00471 0.00524 2.93060 R16 2.07854 -0.00023 0.00000 -0.00090 -0.00090 2.07765 R17 2.07233 -0.00020 0.00000 -0.00134 -0.00134 2.07099 R18 2.64651 0.00053 0.00000 0.00331 0.00238 2.64889 R19 2.64127 0.00026 0.00000 -0.00698 -0.00816 2.63311 R20 2.57613 -0.00062 0.00000 0.01787 0.01885 2.59498 R21 2.03858 -0.00328 0.00000 0.00634 0.00883 2.04741 R22 2.79091 -0.00059 0.00000 -0.00401 -0.00341 2.78750 R23 2.04663 -0.00190 0.00000 0.00588 0.00588 2.05250 R24 2.79435 0.00024 0.00000 0.01232 0.01251 2.80686 R25 2.26976 0.00112 0.00000 -0.00034 -0.00034 2.26942 R26 2.27060 0.00074 0.00000 -0.00071 -0.00071 2.26989 A1 2.09247 -0.00103 0.00000 -0.02058 -0.02216 2.07031 A2 2.09256 0.00041 0.00000 0.00244 0.00275 2.09531 A3 2.07316 0.00060 0.00000 0.00985 0.01043 2.08358 A4 2.10281 -0.00055 0.00000 -0.00791 -0.01041 2.09240 A5 2.09976 0.00100 0.00000 -0.02080 -0.02546 2.07430 A6 1.57856 0.00422 0.00000 0.10284 0.10438 1.68294 A7 2.06100 -0.00089 0.00000 0.00433 0.00360 2.06460 A8 1.66301 -0.00126 0.00000 -0.00625 -0.00577 1.65724 A9 1.65652 -0.00088 0.00000 0.01670 0.01662 1.67314 A10 2.08099 -0.00089 0.00000 -0.01005 -0.00916 2.07182 A11 2.13478 0.00167 0.00000 0.00377 0.00004 2.13482 A12 1.52119 0.00482 0.00000 0.09260 0.09377 1.61497 A13 2.04994 -0.00113 0.00000 -0.00656 -0.00624 2.04371 A14 1.80895 -0.00168 0.00000 -0.03894 -0.04013 1.76882 A15 1.56325 -0.00126 0.00000 0.00849 0.00860 1.57185 A16 2.11140 -0.00127 0.00000 -0.01315 -0.01429 2.09710 A17 2.07620 0.00077 0.00000 0.00529 0.00537 2.08157 A18 2.08204 0.00030 0.00000 0.00005 0.00008 2.08211 A19 0.71799 0.00194 0.00000 0.02373 0.02261 0.74060 A20 1.88794 -0.00007 0.00000 -0.00406 -0.00374 1.88420 A21 1.91444 0.00040 0.00000 0.00590 0.00669 1.92113 A22 1.98939 -0.00065 0.00000 -0.01041 -0.01226 1.97713 A23 1.82191 -0.00007 0.00000 0.00208 0.00181 1.82372 A24 1.91438 0.00019 0.00000 -0.00138 -0.00137 1.91301 A25 1.92789 0.00024 0.00000 0.00868 0.00969 1.93758 A26 1.99520 -0.00110 0.00000 -0.01522 -0.01585 1.97935 A27 1.86587 -0.00007 0.00000 -0.00003 0.00017 1.86604 A28 1.92104 0.00087 0.00000 0.01022 0.01021 1.93125 A29 1.92092 -0.00008 0.00000 -0.00824 -0.00897 1.91194 A30 1.92116 0.00043 0.00000 0.00629 0.00732 1.92848 A31 1.83184 0.00002 0.00000 0.00870 0.00861 1.84044 A32 1.90541 -0.00057 0.00000 0.00297 0.00252 1.90794 A33 1.84960 -0.00163 0.00000 -0.01022 -0.01041 1.83919 A34 1.34306 0.00191 0.00000 0.14302 0.14279 1.48585 A35 1.76358 0.00040 0.00000 -0.01251 -0.01245 1.75112 A36 2.22430 0.00004 0.00000 -0.00442 -0.00662 2.21768 A37 1.88897 0.00031 0.00000 -0.00476 -0.00626 1.88271 A38 2.14558 -0.00057 0.00000 -0.02293 -0.02944 2.11614 A39 1.88865 -0.00101 0.00000 0.00212 0.00034 1.88899 A40 1.44448 0.00043 0.00000 0.10226 0.10344 1.54791 A41 1.67763 0.00053 0.00000 -0.02143 -0.02110 1.65653 A42 2.22388 0.00109 0.00000 -0.00267 -0.00590 2.21799 A43 1.88349 -0.00012 0.00000 -0.00208 -0.00202 1.88146 A44 2.13235 -0.00100 0.00000 -0.02595 -0.02808 2.10427 A45 0.78290 0.00064 0.00000 -0.07292 -0.07110 0.71179 A46 1.87053 0.00021 0.00000 0.00447 0.00564 1.87617 A47 2.12407 -0.00006 0.00000 -0.00310 -0.00376 2.12031 A48 2.28834 -0.00015 0.00000 -0.00168 -0.00230 2.28605 A49 1.87301 0.00018 0.00000 -0.00130 -0.00076 1.87225 A50 2.12656 0.00006 0.00000 0.00479 0.00448 2.13104 A51 2.28317 -0.00022 0.00000 -0.00323 -0.00350 2.27967 D1 -2.92686 -0.00060 0.00000 0.00132 0.00062 -2.92624 D2 0.43029 0.00193 0.00000 0.13294 0.13115 0.56143 D3 -1.24441 0.00040 0.00000 0.05447 0.05466 -1.18976 D4 -0.02650 -0.00063 0.00000 -0.03664 -0.03686 -0.06336 D5 -2.95253 0.00190 0.00000 0.09499 0.09366 -2.85887 D6 1.65595 0.00036 0.00000 0.01651 0.01717 1.67313 D7 0.01952 0.00068 0.00000 -0.01777 -0.01826 0.00126 D8 2.98368 -0.00062 0.00000 -0.06840 -0.06819 2.91549 D9 -2.88351 0.00073 0.00000 0.02073 0.01998 -2.86353 D10 0.08065 -0.00057 0.00000 -0.02991 -0.02995 0.05070 D11 1.85160 0.00278 0.00000 0.10697 0.10574 1.95733 D12 -1.50086 0.00054 0.00000 -0.02479 -0.02758 -1.52845 D13 -0.56068 -0.00201 0.00000 -0.11742 -0.11618 -0.67686 D14 1.56960 -0.00286 0.00000 -0.13768 -0.13731 1.43229 D15 -2.73321 -0.00245 0.00000 -0.12249 -0.12202 -2.85523 D16 2.79140 0.00042 0.00000 0.01250 0.01389 2.80529 D17 -1.36150 -0.00043 0.00000 -0.00776 -0.00724 -1.36875 D18 0.61886 -0.00001 0.00000 0.00743 0.00805 0.62691 D19 1.06941 0.00250 0.00000 0.00970 0.01062 1.08002 D20 -3.08349 0.00165 0.00000 -0.01056 -0.01052 -3.09401 D21 -1.10313 0.00207 0.00000 0.00463 0.00478 -1.09835 D22 0.92032 -0.00021 0.00000 -0.00654 -0.00739 0.91293 D23 3.13842 0.00098 0.00000 0.02318 0.02357 -3.12120 D24 -1.01980 -0.00004 0.00000 0.00364 0.00292 -1.01688 D25 3.02649 -0.00037 0.00000 -0.00338 -0.00402 3.02247 D26 -1.03859 0.00082 0.00000 0.02635 0.02694 -1.01165 D27 1.08638 -0.00021 0.00000 0.00681 0.00629 1.09267 D28 -1.18238 -0.00160 0.00000 0.00265 0.00131 -1.18108 D29 1.03572 -0.00041 0.00000 0.03237 0.03226 1.06798 D30 -3.12250 -0.00143 0.00000 0.01283 0.01162 -3.11088 D31 3.03459 -0.00089 0.00000 -0.04151 -0.04064 2.99395 D32 0.07102 0.00037 0.00000 0.00878 0.00877 0.07979 D33 -0.31198 -0.00304 0.00000 -0.11671 -0.11623 -0.42821 D34 3.00763 -0.00179 0.00000 -0.06642 -0.06681 2.94081 D35 1.21846 -0.00160 0.00000 -0.04812 -0.04666 1.17180 D36 -1.74512 -0.00035 0.00000 0.00216 0.00275 -1.74237 D37 -1.99001 0.00301 0.00000 0.13167 0.13232 -1.85769 D38 2.31607 0.00292 0.00000 0.12835 0.12876 2.44483 D39 0.14419 0.00277 0.00000 0.11996 0.11983 0.26402 D40 0.95006 0.00091 0.00000 0.05732 0.05754 1.00759 D41 -1.02705 0.00083 0.00000 0.05400 0.05398 -0.97307 D42 3.08426 0.00068 0.00000 0.04561 0.04505 3.12930 D43 2.78587 -0.00182 0.00000 0.01681 0.01589 2.80176 D44 0.80877 -0.00191 0.00000 0.01349 0.01233 0.82110 D45 -1.36311 -0.00206 0.00000 0.00510 0.00340 -1.35971 D46 -1.11502 0.00011 0.00000 0.02522 0.02669 -1.08833 D47 2.97519 -0.00042 0.00000 0.00241 0.00045 2.97564 D48 0.85361 0.00006 0.00000 0.01172 0.01181 0.86542 D49 3.08402 -0.00005 0.00000 0.01548 0.01730 3.10133 D50 0.89105 -0.00058 0.00000 -0.00733 -0.00893 0.88212 D51 -1.23053 -0.00009 0.00000 0.00199 0.00242 -1.22811 D52 1.02100 0.00167 0.00000 0.02471 0.02616 1.04716 D53 -1.17198 0.00114 0.00000 0.00190 -0.00008 -1.17205 D54 2.98963 0.00163 0.00000 0.01121 0.01128 3.00091 D55 -1.87646 -0.00226 0.00000 0.11794 0.12076 -1.75571 D56 0.26447 -0.00037 0.00000 -0.00595 -0.00560 0.25887 D57 -1.83541 0.00052 0.00000 0.01062 0.01122 -1.82420 D58 2.43694 0.00030 0.00000 0.00121 0.00180 2.43874 D59 2.38408 -0.00077 0.00000 -0.01942 -0.01974 2.36434 D60 0.28419 0.00013 0.00000 -0.00285 -0.00292 0.28127 D61 -1.72664 -0.00010 0.00000 -0.01225 -0.01234 -1.73898 D62 -1.90019 -0.00060 0.00000 -0.01281 -0.01284 -1.91304 D63 2.28311 0.00029 0.00000 0.00376 0.00397 2.28708 D64 0.27228 0.00006 0.00000 -0.00564 -0.00545 0.26683 D65 -0.06272 -0.00003 0.00000 -0.01941 -0.01869 -0.08141 D66 3.09985 -0.00037 0.00000 -0.00560 -0.00462 3.09523 D67 0.07943 -0.00018 0.00000 0.00956 0.00885 0.08828 D68 -3.09079 0.00060 0.00000 0.01795 0.01688 -3.07391 D69 0.11066 -0.00060 0.00000 -0.01258 -0.01240 0.09825 D70 -1.54497 -0.00080 0.00000 -0.14816 -0.14811 -1.69308 D71 1.90772 -0.00047 0.00000 -0.03677 -0.03686 1.87086 D72 1.60479 0.00064 0.00000 0.16185 0.16187 1.76666 D73 -0.05083 0.00044 0.00000 0.02627 0.02616 -0.02467 D74 -2.88133 0.00077 0.00000 0.13767 0.13741 -2.74392 D75 -1.76913 -0.00047 0.00000 0.00793 0.00850 -1.76063 D76 2.85843 -0.00066 0.00000 -0.12765 -0.12721 2.73122 D77 0.02793 -0.00033 0.00000 -0.01625 -0.01596 0.01197 D78 -0.70370 -0.00222 0.00000 -0.01820 -0.01150 -0.71520 D79 2.70149 -0.00109 0.00000 0.15378 0.15703 2.85852 D80 -1.91848 0.00177 0.00000 0.04032 0.04008 -1.87841 D81 1.19942 0.00216 0.00000 0.02471 0.02417 1.22359 D82 0.02006 0.00024 0.00000 0.02207 0.02138 0.04144 D83 3.13796 0.00064 0.00000 0.00646 0.00548 -3.13975 D84 2.94208 -0.00070 0.00000 -0.12055 -0.11784 2.82424 D85 -0.22320 -0.00031 0.00000 -0.13615 -0.13374 -0.35694 D86 1.87795 -0.00061 0.00000 -0.00187 -0.00327 1.87468 D87 -1.23151 -0.00150 0.00000 -0.01147 -0.01241 -1.24392 D88 -0.06649 0.00030 0.00000 0.00468 0.00491 -0.06158 D89 3.10724 -0.00058 0.00000 -0.00491 -0.00424 3.10300 D90 -2.91676 0.00017 0.00000 0.10429 0.10314 -2.81362 D91 0.25697 -0.00071 0.00000 0.09469 0.09399 0.35096 Item Value Threshold Converged? Maximum Force 0.015577 0.000450 NO RMS Force 0.002217 0.000300 NO Maximum Displacement 0.273083 0.001800 NO RMS Displacement 0.047328 0.001200 NO Predicted change in Energy=-2.029232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319241 1.614823 0.253430 2 6 0 -0.981777 1.422528 -0.196711 3 6 0 0.756932 -0.735148 -0.131247 4 6 0 1.195183 0.508019 0.282841 5 1 0 0.726966 2.619510 0.326388 6 1 0 -1.610230 2.280835 -0.419262 7 1 0 1.483492 -1.538534 -0.231771 8 1 0 2.259830 0.676388 0.425887 9 6 0 -0.697176 -1.124481 -0.108836 10 1 0 -0.846904 -1.827954 0.722568 11 1 0 -0.945719 -1.703670 -1.006614 12 6 0 -1.653243 0.085552 0.054716 13 1 0 -2.041766 0.111028 1.082908 14 1 0 -2.533696 -0.031593 -0.587254 15 8 0 1.634775 2.025330 -2.709420 16 6 0 0.526329 0.001955 -2.461833 17 6 0 -0.423760 0.993145 -2.437960 18 1 0 0.369856 -1.047403 -2.681398 19 1 0 -1.482839 0.890514 -2.655935 20 6 0 1.840367 0.639347 -2.668969 21 8 0 2.940416 0.165627 -2.756728 22 6 0 0.268276 2.290586 -2.647538 23 8 0 -0.170105 3.405504 -2.734718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390055 0.000000 3 C 2.421139 2.771815 0.000000 4 C 1.411792 2.409450 1.381664 0.000000 5 H 1.086719 2.150861 3.385862 2.163219 0.000000 6 H 2.149173 1.086818 3.844810 3.392074 2.476526 7 H 3.396257 3.853137 1.087853 2.129865 4.263004 8 H 2.162472 3.384134 2.135775 1.087329 2.476952 9 C 2.944169 2.564366 1.505495 2.529721 4.029277 10 H 3.665065 3.380665 2.120263 3.133727 4.734338 11 H 3.768320 3.229606 2.145536 3.337323 4.823345 12 C 2.503767 1.517098 2.552857 2.888607 3.487140 13 H 2.919552 2.116845 3.165896 3.357908 3.811913 14 H 3.399513 2.162278 3.395757 3.866883 4.300582 15 O 3.267663 3.677420 3.877863 3.383651 3.223863 16 C 3.164946 3.069721 2.455225 2.869965 3.829624 17 C 2.860439 2.349244 3.114797 3.202980 3.407470 18 H 3.962730 3.755149 2.598193 3.447784 4.756107 19 H 3.498074 2.565518 3.746119 3.994310 4.094743 20 C 3.435956 3.832744 3.082711 3.024350 3.759371 21 O 4.246384 4.849441 3.531593 3.521654 4.519569 22 C 2.979071 2.884910 3.965548 3.553001 3.027015 23 O 3.517815 3.321518 4.978199 4.400578 3.285253 6 7 8 9 10 6 H 0.000000 7 H 4.918725 0.000000 8 H 4.273861 2.437436 0.000000 9 C 3.539239 2.223031 3.503276 0.000000 10 H 4.332272 2.534812 4.001442 1.099329 0.000000 11 H 4.082014 2.555136 4.241731 1.096923 1.736457 12 C 2.246279 3.543845 3.974795 1.550804 2.181218 13 H 2.674097 4.108148 4.388055 2.180518 2.305903 14 H 2.495663 4.305234 4.950311 2.189998 2.790665 15 O 3.979971 4.343127 3.469940 4.703440 5.725824 16 C 3.732329 2.874447 3.434939 2.881392 3.921064 17 C 2.672265 3.861901 3.937462 3.159734 4.257533 18 H 4.484994 2.735337 4.024758 2.786141 3.698209 19 H 2.636651 4.536075 4.852942 3.341436 4.382781 20 C 4.434218 3.287927 3.123372 4.013042 4.981117 21 O 5.535904 3.376714 3.294406 4.680576 5.515764 22 C 2.914463 4.687732 4.002231 4.363460 5.437242 23 O 2.949607 5.782961 4.831364 5.262493 6.308721 11 12 13 14 15 11 H 0.000000 12 C 2.197346 0.000000 13 H 2.976667 1.099444 0.000000 14 H 2.343795 1.095923 1.746934 0.000000 15 O 4.843959 4.713200 5.618118 5.109860 0.000000 16 C 2.682116 3.330247 4.378607 3.588722 2.320344 17 C 3.097419 2.923832 3.973989 2.987814 2.318763 18 H 2.228526 3.586481 4.618213 3.721280 3.323024 19 H 3.120665 2.832779 3.859915 2.496803 3.318160 20 C 4.001929 4.464355 5.424634 4.890412 1.401732 21 O 4.653947 5.386310 6.290304 5.891639 2.272758 22 C 4.485587 3.982033 4.899284 4.181905 1.393381 23 O 5.448998 4.582873 5.378750 4.691674 2.272248 16 17 18 19 20 16 C 0.000000 17 C 1.373207 0.000000 18 H 1.083442 2.202936 0.000000 19 H 2.205442 1.086138 2.681167 0.000000 20 C 1.475083 2.303217 2.237785 3.332710 0.000000 21 O 2.437533 3.479092 2.843395 4.483393 1.200925 22 C 2.310607 1.485324 3.339706 2.242024 2.280026 23 O 3.484771 2.443743 4.485843 2.838072 3.420226 21 22 23 21 O 0.000000 22 C 3.415802 0.000000 23 O 4.491395 1.201175 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873433 -0.615262 1.473543 2 6 0 1.289386 -1.366283 0.380290 3 6 0 1.480576 1.396789 0.271485 4 6 0 0.976474 0.791163 1.406428 5 1 0 0.249182 -1.068181 2.239137 6 1 0 1.038972 -2.422244 0.321866 7 1 0 1.421384 2.479736 0.186960 8 1 0 0.467320 1.397594 2.151603 9 6 0 2.409112 0.684775 -0.675812 10 1 0 3.418884 1.095337 -0.533253 11 1 0 2.154444 0.936181 -1.712720 12 6 0 2.437767 -0.851645 -0.467033 13 1 0 3.367103 -1.135719 0.047177 14 1 0 2.468216 -1.369537 -1.432386 15 8 0 -2.130535 -0.015131 0.336158 16 6 0 -0.442838 0.700478 -1.086367 17 6 0 -0.415610 -0.672440 -1.079341 18 1 0 -0.029982 1.357927 -1.842116 19 1 0 0.005414 -1.323006 -1.840392 20 6 0 -1.552005 1.135705 -0.216771 21 8 0 -1.944323 2.234176 0.069004 22 6 0 -1.525312 -1.144160 -0.212030 23 8 0 -1.893496 -2.256895 0.050809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216720 0.8293119 0.6348893 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.1878602666 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= 215 RedAO= T EigKep= 9.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.004430 -0.007172 -0.000673 Ang= -0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.683732430 A.U. after 14 cycles NFock= 14 Conv=0.48D-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 -0.015372447 0.003349771 -0.007116094 2 6 0.011184740 0.000810388 0.011786583 3 6 0.005775315 0.007587054 0.006641686 4 6 0.001660408 -0.011046604 0.001977956 5 1 -0.000157123 -0.000035963 0.000384820 6 1 -0.000580351 -0.000084454 0.002379371 7 1 -0.000375141 0.000100358 -0.001939026 8 1 -0.000436374 -0.000336425 0.000679196 9 6 -0.001477528 -0.003339753 0.000587432 10 1 0.000047134 0.001314056 0.000542258 11 1 0.000137434 -0.000110035 0.000399091 12 6 -0.002626291 0.002831999 -0.002790089 13 1 0.000834627 0.000561739 -0.000227080 14 1 0.000212337 0.000072120 0.000104573 15 8 0.001476044 0.000942011 0.000938950 16 6 -0.003297123 -0.001342710 -0.012168034 17 6 -0.001426651 -0.000769296 -0.010210534 18 1 0.001921450 0.001411256 0.002255808 19 1 0.002417882 0.000822320 0.002969073 20 6 0.000830340 0.000026592 0.005244963 21 8 0.001171190 -0.000871306 -0.002924955 22 6 -0.001317849 -0.002986727 0.002322728 23 8 -0.000602024 0.001093610 -0.001838677 ------------------------------------------------------------------- Cartesian Forces: Max 0.015372447 RMS 0.004230166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012001547 RMS 0.001550456 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01012 0.00030 0.00527 0.00766 0.00927 Eigenvalues --- 0.01042 0.01272 0.01419 0.01650 0.01768 Eigenvalues --- 0.02249 0.02647 0.02712 0.03040 0.03264 Eigenvalues --- 0.03518 0.03559 0.03967 0.04131 0.04499 Eigenvalues --- 0.04590 0.04907 0.05296 0.06344 0.08113 Eigenvalues --- 0.08287 0.08394 0.08721 0.09237 0.11098 Eigenvalues --- 0.11327 0.11488 0.11797 0.13632 0.14859 Eigenvalues --- 0.15747 0.18230 0.19144 0.21921 0.22619 Eigenvalues --- 0.24363 0.24882 0.25429 0.27351 0.28364 Eigenvalues --- 0.29481 0.30258 0.31473 0.31730 0.32870 Eigenvalues --- 0.33072 0.33408 0.33866 0.35859 0.35887 Eigenvalues --- 0.36018 0.36509 0.45758 0.48819 0.53118 Eigenvalues --- 0.58468 0.93168 0.941881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D33 D39 R12 1 0.55094 0.43878 0.17738 -0.16981 0.15885 D91 D2 D37 D13 D79 1 -0.15602 -0.15120 -0.14443 0.14019 -0.13670 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04043 -0.07030 0.00902 -0.01012 2 R2 -0.03878 0.13666 -0.00009 0.00030 3 R3 -0.00021 0.00079 -0.00272 0.00527 4 R4 -0.00054 -0.00721 0.00135 0.00766 5 R5 0.01672 -0.00940 0.00125 0.00927 6 R6 -0.37461 0.43878 -0.00118 0.01042 7 R7 0.05108 -0.10143 -0.00338 0.01272 8 R8 0.00182 0.00062 -0.00368 0.01419 9 R9 0.01940 -0.03623 0.00079 0.01650 10 R10 -0.50913 0.55094 0.00000 0.01768 11 R11 -0.00042 0.00144 -0.00041 0.02249 12 R12 -0.02269 0.15885 0.00189 0.02647 13 R13 -0.00195 0.00061 -0.00001 0.02712 14 R14 -0.00015 0.00083 0.00203 0.03040 15 R15 0.00418 0.02204 0.00091 0.03264 16 R16 -0.00199 -0.00023 -0.00100 0.03518 17 R17 0.00020 0.00298 -0.00204 0.03559 18 R18 0.00562 0.01350 -0.00030 0.03967 19 R19 0.00649 -0.00380 -0.00308 0.04131 20 R20 0.05977 -0.05803 -0.00115 0.04499 21 R21 0.00759 -0.00858 0.00066 0.04590 22 R22 0.01577 -0.01316 -0.00055 0.04907 23 R23 0.00388 -0.00181 0.00073 0.05296 24 R24 0.00809 0.00879 0.00031 0.06344 25 R25 -0.00117 0.00157 -0.00133 0.08113 26 R26 -0.00125 0.00044 -0.00046 0.08287 27 A1 -0.00932 0.02794 -0.00035 0.08394 28 A2 0.00357 0.01181 -0.00127 0.08721 29 A3 0.01765 -0.01743 0.00013 0.09237 30 A4 0.00208 0.01352 0.00024 0.11098 31 A5 -0.02944 0.01816 -0.00039 0.11327 32 A6 0.02788 -0.09963 0.00069 0.11488 33 A7 -0.01696 -0.00098 0.00020 0.11797 34 A8 0.08628 0.01067 -0.00051 0.13632 35 A9 0.01540 -0.00014 0.00143 0.14859 36 A10 0.00487 0.02080 -0.00286 0.15747 37 A11 -0.03015 0.02810 0.00301 0.18230 38 A12 0.06795 -0.11588 -0.00067 0.19144 39 A13 -0.01072 -0.00720 0.00118 0.21921 40 A14 0.00730 0.00979 0.00213 0.22619 41 A15 0.05249 -0.04196 0.00108 0.24363 42 A16 -0.00671 0.00974 -0.00119 0.24882 43 A17 0.01101 -0.01912 -0.00316 0.25429 44 A18 0.00363 0.01957 0.00258 0.27351 45 A19 -0.06334 0.01094 -0.00189 0.28364 46 A20 0.00080 -0.02140 -0.00035 0.29481 47 A21 -0.00285 -0.00499 -0.00365 0.30258 48 A22 -0.00686 0.02695 0.00007 0.31473 49 A23 0.00985 -0.00137 -0.00001 0.31730 50 A24 0.00314 -0.02188 0.00005 0.32870 51 A25 -0.00256 0.01884 -0.00083 0.33072 52 A26 -0.00620 0.02220 0.00094 0.33408 53 A27 0.00501 -0.01295 -0.00441 0.33866 54 A28 -0.00630 -0.00353 0.00009 0.35859 55 A29 0.00186 -0.03207 0.00018 0.35887 56 A30 -0.00002 0.01748 -0.00077 0.36018 57 A31 0.00692 0.00590 0.00031 0.36509 58 A32 0.01325 -0.01268 0.00858 0.45758 59 A33 0.00976 0.00448 -0.00642 0.48819 60 A34 0.09581 -0.05410 -0.00595 0.53118 61 A35 0.02334 -0.00451 -0.00379 0.58468 62 A36 -0.02813 -0.00306 0.00069 0.93168 63 A37 -0.01434 0.00035 0.00227 0.94188 64 A38 -0.01022 0.02617 0.000001000.00000 65 A39 0.03273 -0.02552 0.000001000.00000 66 A40 0.06201 -0.08694 0.000001000.00000 67 A41 0.03908 -0.02120 0.000001000.00000 68 A42 -0.04025 0.00907 0.000001000.00000 69 A43 0.00043 0.01788 0.000001000.00000 70 A44 -0.01813 0.03371 0.000001000.00000 71 A45 -0.02254 0.06542 0.000001000.00000 72 A46 0.00422 0.00490 0.000001000.00000 73 A47 0.00193 -0.00537 0.000001000.00000 74 A48 -0.00584 0.00023 0.000001000.00000 75 A49 -0.00147 -0.00942 0.000001000.00000 76 A50 0.00299 0.00902 0.000001000.00000 77 A51 -0.00151 0.00140 0.000001000.00000 78 D1 -0.04200 -0.05254 0.000001000.00000 79 D2 0.10410 -0.15120 0.000001000.00000 80 D3 0.07635 -0.09711 0.000001000.00000 81 D4 0.00854 0.03415 0.000001000.00000 82 D5 0.15465 -0.06450 0.000001000.00000 83 D6 0.12690 -0.01042 0.000001000.00000 84 D7 -0.00520 -0.00841 0.000001000.00000 85 D8 0.03493 0.04507 0.000001000.00000 86 D9 -0.05315 -0.09921 0.000001000.00000 87 D10 -0.01302 -0.04573 0.000001000.00000 88 D11 0.13188 -0.09067 0.000001000.00000 89 D12 -0.01590 0.01117 0.000001000.00000 90 D13 -0.07287 0.14019 0.000001000.00000 91 D14 -0.07091 0.10482 0.000001000.00000 92 D15 -0.06315 0.10287 0.000001000.00000 93 D16 0.06705 0.04030 0.000001000.00000 94 D17 0.06901 0.00493 0.000001000.00000 95 D18 0.07677 0.00299 0.000001000.00000 96 D19 -0.03772 0.02828 0.000001000.00000 97 D20 -0.03576 -0.00710 0.000001000.00000 98 D21 -0.02800 -0.00904 0.000001000.00000 99 D22 0.02035 0.03021 0.000001000.00000 100 D23 0.00974 -0.00120 0.000001000.00000 101 D24 -0.00217 0.02463 0.000001000.00000 102 D25 0.04296 0.02919 0.000001000.00000 103 D26 0.03234 -0.00222 0.000001000.00000 104 D27 0.02044 0.02361 0.000001000.00000 105 D28 0.04243 0.02994 0.000001000.00000 106 D29 0.03182 -0.00147 0.000001000.00000 107 D30 0.01991 0.02436 0.000001000.00000 108 D31 0.02326 0.00429 0.000001000.00000 109 D32 -0.01784 -0.04419 0.000001000.00000 110 D33 -0.12867 0.17738 0.000001000.00000 111 D34 -0.16977 0.12891 0.000001000.00000 112 D35 -0.02527 0.05594 0.000001000.00000 113 D36 -0.06637 0.00747 0.000001000.00000 114 D37 0.14633 -0.14443 0.000001000.00000 115 D38 0.13572 -0.12872 0.000001000.00000 116 D39 0.14644 -0.16981 0.000001000.00000 117 D40 -0.00086 0.03017 0.000001000.00000 118 D41 -0.01147 0.04588 0.000001000.00000 119 D42 -0.00075 0.00479 0.000001000.00000 120 D43 0.03367 0.01835 0.000001000.00000 121 D44 0.02306 0.03407 0.000001000.00000 122 D45 0.03378 -0.00703 0.000001000.00000 123 D46 0.05381 -0.02679 0.000001000.00000 124 D47 0.05526 -0.00889 0.000001000.00000 125 D48 0.04993 -0.02670 0.000001000.00000 126 D49 0.03010 -0.02013 0.000001000.00000 127 D50 0.03154 -0.00223 0.000001000.00000 128 D51 0.02622 -0.02005 0.000001000.00000 129 D52 0.02839 -0.00426 0.000001000.00000 130 D53 0.02983 0.01365 0.000001000.00000 131 D54 0.02451 -0.00417 0.000001000.00000 132 D55 0.20668 -0.07878 0.000001000.00000 133 D56 -0.04648 0.02465 0.000001000.00000 134 D57 -0.05009 0.04896 0.000001000.00000 135 D58 -0.05956 0.05057 0.000001000.00000 136 D59 -0.04781 -0.00023 0.000001000.00000 137 D60 -0.05142 0.02409 0.000001000.00000 138 D61 -0.06089 0.02569 0.000001000.00000 139 D62 -0.03547 -0.00402 0.000001000.00000 140 D63 -0.03908 0.02030 0.000001000.00000 141 D64 -0.04855 0.02190 0.000001000.00000 142 D65 0.02105 -0.00732 0.000001000.00000 143 D66 0.01289 -0.00112 0.000001000.00000 144 D67 -0.02056 -0.01853 0.000001000.00000 145 D68 -0.02008 0.02702 0.000001000.00000 146 D69 -0.03140 -0.01752 0.000001000.00000 147 D70 -0.12261 0.11708 0.000001000.00000 148 D71 0.02565 -0.04426 0.000001000.00000 149 D72 0.09108 -0.08547 0.000001000.00000 150 D73 -0.00012 0.04913 0.000001000.00000 151 D74 0.14813 -0.11221 0.000001000.00000 152 D75 -0.05609 -0.01448 0.000001000.00000 153 D76 -0.14729 0.12012 0.000001000.00000 154 D77 0.00096 -0.04122 0.000001000.00000 155 D78 0.06162 -0.06334 0.000001000.00000 156 D79 0.22806 -0.13670 0.000001000.00000 157 D80 -0.02967 0.02833 0.000001000.00000 158 D81 -0.02019 0.02118 0.000001000.00000 159 D82 -0.01388 0.03150 0.000001000.00000 160 D83 -0.00441 0.02436 0.000001000.00000 161 D84 -0.15545 0.09025 0.000001000.00000 162 D85 -0.14598 0.08310 0.000001000.00000 163 D86 0.06236 0.00545 0.000001000.00000 164 D87 0.06176 -0.04549 0.000001000.00000 165 D88 0.01247 0.03695 0.000001000.00000 166 D89 0.01186 -0.01399 0.000001000.00000 167 D90 0.15600 -0.10508 0.000001000.00000 168 D91 0.15539 -0.15602 0.000001000.00000 RFO step: Lambda0=5.280262691D-03 Lambda=-4.01372547D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.03745048 RMS(Int)= 0.00271252 Iteration 2 RMS(Cart)= 0.00302184 RMS(Int)= 0.00094114 Iteration 3 RMS(Cart)= 0.00001074 RMS(Int)= 0.00094111 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00094111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62682 -0.01200 0.00000 -0.00534 -0.00470 2.62212 R2 2.66790 0.00662 0.00000 -0.02276 -0.02137 2.64653 R3 2.05360 -0.00006 0.00000 0.00111 0.00111 2.05472 R4 2.05379 -0.00091 0.00000 -0.00018 0.00054 2.05433 R5 2.86690 -0.00227 0.00000 -0.01150 -0.01129 2.85561 R6 4.43943 0.00637 0.00000 -0.08688 -0.08615 4.35328 R7 2.61097 -0.00680 0.00000 0.03364 0.03431 2.64527 R8 2.05574 -0.00015 0.00000 -0.00153 -0.00153 2.05422 R9 2.84497 0.00216 0.00000 0.03350 0.03344 2.87841 R10 4.63970 0.00563 0.00000 -0.22510 -0.22607 4.41364 R11 2.05475 -0.00039 0.00000 -0.00128 -0.00128 2.05347 R12 8.47541 0.00154 0.00000 -0.00789 -0.00891 8.46650 R13 2.07743 -0.00044 0.00000 -0.00287 -0.00287 2.07456 R14 2.07288 -0.00030 0.00000 0.00019 0.00019 2.07307 R15 2.93060 0.00086 0.00000 0.00070 0.00087 2.93146 R16 2.07765 -0.00049 0.00000 -0.00118 -0.00118 2.07646 R17 2.07099 -0.00024 0.00000 -0.00168 -0.00168 2.06931 R18 2.64889 0.00040 0.00000 -0.00825 -0.00846 2.64043 R19 2.63311 0.00141 0.00000 0.00907 0.00877 2.64187 R20 2.59498 0.00003 0.00000 0.01481 0.01441 2.60940 R21 2.04741 -0.00315 0.00000 -0.00094 0.00003 2.04744 R22 2.78750 0.00114 0.00000 0.01402 0.01419 2.80169 R23 2.05250 -0.00303 0.00000 -0.00902 -0.00902 2.04348 R24 2.80686 -0.00151 0.00000 -0.01238 -0.01234 2.79451 R25 2.26942 0.00163 0.00000 0.00023 0.00023 2.26965 R26 2.26989 0.00137 0.00000 0.00126 0.00126 2.27115 A1 2.07031 0.00139 0.00000 -0.00349 -0.00546 2.06485 A2 2.09531 -0.00056 0.00000 -0.00407 -0.00325 2.09206 A3 2.08358 -0.00060 0.00000 -0.00037 0.00046 2.08405 A4 2.09240 0.00005 0.00000 -0.00075 0.00031 2.09271 A5 2.07430 0.00107 0.00000 -0.01047 -0.01323 2.06107 A6 1.68294 0.00051 0.00000 0.04721 0.04766 1.73060 A7 2.06460 -0.00127 0.00000 -0.00418 -0.00397 2.06063 A8 1.65724 0.00018 0.00000 -0.00856 -0.00926 1.64799 A9 1.67314 -0.00030 0.00000 0.00610 0.00734 1.68049 A10 2.07182 0.00074 0.00000 0.00806 0.00840 2.08022 A11 2.13482 -0.00072 0.00000 -0.04190 -0.04809 2.08672 A12 1.61497 0.00117 0.00000 0.10220 0.10452 1.71948 A13 2.04371 -0.00009 0.00000 0.00618 0.00591 2.04962 A14 1.76882 -0.00092 0.00000 -0.05035 -0.05164 1.71718 A15 1.57185 -0.00016 0.00000 0.04206 0.04440 1.61625 A16 2.09710 -0.00091 0.00000 -0.01695 -0.01952 2.07758 A17 2.08157 0.00055 0.00000 0.00341 0.00352 2.08509 A18 2.08211 0.00030 0.00000 -0.00178 -0.00203 2.08009 A19 0.74060 0.00043 0.00000 0.00845 0.00888 0.74948 A20 1.88420 0.00034 0.00000 0.00759 0.00870 1.89289 A21 1.92113 0.00019 0.00000 -0.00654 -0.00676 1.91437 A22 1.97713 -0.00081 0.00000 -0.00451 -0.00614 1.97098 A23 1.82372 0.00015 0.00000 0.01441 0.01420 1.83792 A24 1.91301 -0.00016 0.00000 0.00013 -0.00001 1.91300 A25 1.93758 0.00037 0.00000 -0.00902 -0.00800 1.92958 A26 1.97935 0.00002 0.00000 -0.01727 -0.01807 1.96128 A27 1.86604 -0.00077 0.00000 -0.00308 -0.00345 1.86259 A28 1.93125 0.00032 0.00000 0.00850 0.00934 1.94059 A29 1.91194 -0.00007 0.00000 0.00649 0.00641 1.91835 A30 1.92848 0.00025 0.00000 0.00317 0.00362 1.93210 A31 1.84044 0.00023 0.00000 0.00355 0.00342 1.84387 A32 1.90794 -0.00061 0.00000 0.00051 0.00025 1.90818 A33 1.83919 -0.00110 0.00000 -0.01108 -0.01246 1.82673 A34 1.48585 0.00060 0.00000 0.02490 0.02558 1.51143 A35 1.75112 -0.00025 0.00000 -0.02803 -0.02781 1.72331 A36 2.21768 -0.00001 0.00000 0.00100 0.00153 2.21921 A37 1.88271 0.00054 0.00000 0.00180 0.00156 1.88427 A38 2.11614 -0.00029 0.00000 0.00117 0.00092 2.11706 A39 1.88899 -0.00003 0.00000 0.01636 0.01593 1.90492 A40 1.54791 -0.00059 0.00000 0.05274 0.05321 1.60112 A41 1.65653 0.00014 0.00000 -0.00317 -0.00283 1.65370 A42 2.21799 0.00059 0.00000 -0.01475 -0.01597 2.20202 A43 1.88146 -0.00030 0.00000 -0.00728 -0.00789 1.87357 A44 2.10427 -0.00007 0.00000 -0.00821 -0.00934 2.09493 A45 0.71179 0.00066 0.00000 -0.02404 -0.02402 0.68778 A46 1.87617 -0.00051 0.00000 -0.00423 -0.00433 1.87184 A47 2.12031 0.00028 0.00000 0.00757 0.00715 2.12746 A48 2.28605 0.00027 0.00000 -0.00176 -0.00218 2.28387 A49 1.87225 0.00088 0.00000 0.00685 0.00680 1.87905 A50 2.13104 -0.00049 0.00000 -0.00730 -0.00733 2.12371 A51 2.27967 -0.00039 0.00000 0.00013 0.00010 2.27977 D1 -2.92624 -0.00094 0.00000 0.01599 0.01492 -2.91133 D2 0.56143 -0.00023 0.00000 0.06642 0.06600 0.62743 D3 -1.18976 -0.00041 0.00000 0.03419 0.03306 -1.15670 D4 -0.06336 -0.00011 0.00000 -0.01587 -0.01612 -0.07948 D5 -2.85887 0.00061 0.00000 0.03456 0.03496 -2.82390 D6 1.67313 0.00043 0.00000 0.00233 0.00203 1.67515 D7 0.00126 0.00102 0.00000 0.06816 0.06886 0.07012 D8 2.91549 0.00070 0.00000 -0.00862 -0.00774 2.90776 D9 -2.86353 0.00019 0.00000 0.10040 0.10035 -2.76319 D10 0.05070 -0.00013 0.00000 0.02362 0.02375 0.07445 D11 1.95733 0.00026 0.00000 0.03575 0.03574 1.99307 D12 -1.52845 0.00001 0.00000 -0.01565 -0.01714 -1.54559 D13 -0.67686 0.00021 0.00000 -0.08083 -0.08049 -0.75735 D14 1.43229 -0.00040 0.00000 -0.08542 -0.08572 1.34657 D15 -2.85523 -0.00040 0.00000 -0.07863 -0.07886 -2.93409 D16 2.80529 0.00066 0.00000 -0.03191 -0.03125 2.77403 D17 -1.36875 0.00005 0.00000 -0.03650 -0.03649 -1.40524 D18 0.62691 0.00005 0.00000 -0.02971 -0.02962 0.59729 D19 1.08002 0.00085 0.00000 -0.02469 -0.02396 1.05607 D20 -3.09401 0.00024 0.00000 -0.02928 -0.02919 -3.12320 D21 -1.09835 0.00025 0.00000 -0.02249 -0.02232 -1.12067 D22 0.91293 -0.00007 0.00000 -0.02188 -0.02370 0.88923 D23 -3.12120 0.00032 0.00000 -0.01259 -0.01331 -3.13451 D24 -1.01688 0.00020 0.00000 -0.01635 -0.01752 -1.03440 D25 3.02247 0.00010 0.00000 -0.01626 -0.01682 3.00565 D26 -1.01165 0.00049 0.00000 -0.00698 -0.00643 -1.01809 D27 1.09267 0.00037 0.00000 -0.01074 -0.01064 1.08203 D28 -1.18108 -0.00120 0.00000 -0.02098 -0.02129 -1.20237 D29 1.06798 -0.00081 0.00000 -0.01169 -0.01090 1.05708 D30 -3.11088 -0.00093 0.00000 -0.01546 -0.01511 -3.12599 D31 2.99395 -0.00052 0.00000 -0.06107 -0.06010 2.93385 D32 0.07979 -0.00024 0.00000 0.01506 0.01554 0.09533 D33 -0.42821 -0.00079 0.00000 -0.17537 -0.17313 -0.60134 D34 2.94081 -0.00051 0.00000 -0.09924 -0.09748 2.84333 D35 1.17180 -0.00028 0.00000 -0.06335 -0.06413 1.10767 D36 -1.74237 0.00001 0.00000 0.01278 0.01152 -1.73084 D37 -1.85769 0.00107 0.00000 0.14278 0.14148 -1.71621 D38 2.44483 0.00060 0.00000 0.12501 0.12347 2.56831 D39 0.26402 0.00057 0.00000 0.14538 0.14360 0.40762 D40 1.00759 0.00093 0.00000 0.03066 0.03098 1.03857 D41 -0.97307 0.00047 0.00000 0.01289 0.01297 -0.96010 D42 3.12930 0.00044 0.00000 0.03326 0.03310 -3.12078 D43 2.80176 -0.00020 0.00000 -0.00340 -0.00314 2.79862 D44 0.82110 -0.00066 0.00000 -0.02117 -0.02115 0.79995 D45 -1.35971 -0.00069 0.00000 -0.00080 -0.00102 -1.36073 D46 -1.08833 0.00086 0.00000 0.02171 0.02073 -1.06760 D47 2.97564 0.00082 0.00000 0.01481 0.01333 2.98897 D48 0.86542 0.00101 0.00000 0.00988 0.00896 0.87437 D49 3.10133 -0.00006 0.00000 -0.00451 -0.00401 3.09731 D50 0.88212 -0.00010 0.00000 -0.01141 -0.01142 0.87070 D51 -1.22811 0.00010 0.00000 -0.01634 -0.01579 -1.24390 D52 1.04716 0.00016 0.00000 -0.01504 -0.01322 1.03394 D53 -1.17205 0.00012 0.00000 -0.02193 -0.02062 -1.19268 D54 3.00091 0.00032 0.00000 -0.02687 -0.02500 2.97591 D55 -1.75571 -0.00108 0.00000 0.01649 0.01621 -1.73949 D56 0.25887 -0.00067 0.00000 -0.02484 -0.02614 0.23273 D57 -1.82420 0.00035 0.00000 -0.01421 -0.01452 -1.83871 D58 2.43874 -0.00002 0.00000 -0.02414 -0.02460 2.41414 D59 2.36434 -0.00090 0.00000 -0.01806 -0.01915 2.34518 D60 0.28127 0.00013 0.00000 -0.00743 -0.00753 0.27374 D61 -1.73898 -0.00025 0.00000 -0.01736 -0.01761 -1.75659 D62 -1.91304 -0.00059 0.00000 -0.00564 -0.00652 -1.91956 D63 2.28708 0.00043 0.00000 0.00499 0.00510 2.29219 D64 0.26683 0.00005 0.00000 -0.00494 -0.00497 0.26185 D65 -0.08141 0.00026 0.00000 -0.00421 -0.00378 -0.08519 D66 3.09523 -0.00076 0.00000 -0.04597 -0.04563 3.04960 D67 0.08828 0.00004 0.00000 0.03182 0.03177 0.12005 D68 -3.07391 0.00040 0.00000 0.01723 0.01720 -3.05671 D69 0.09825 -0.00018 0.00000 0.00946 0.00943 0.10769 D70 -1.69308 0.00034 0.00000 -0.06825 -0.06793 -1.76101 D71 1.87086 -0.00015 0.00000 0.00943 0.00926 1.88012 D72 1.76666 -0.00027 0.00000 0.03350 0.03345 1.80011 D73 -0.02467 0.00025 0.00000 -0.04421 -0.04392 -0.06859 D74 -2.74392 -0.00024 0.00000 0.03347 0.03327 -2.71065 D75 -1.76063 0.00035 0.00000 0.04474 0.04494 -1.71569 D76 2.73122 0.00087 0.00000 -0.03297 -0.03243 2.69880 D77 0.01197 0.00037 0.00000 0.04471 0.04476 0.05674 D78 -0.71520 -0.00083 0.00000 0.02032 0.02079 -0.69441 D79 2.85852 -0.00169 0.00000 0.00761 0.00778 2.86630 D80 -1.87841 0.00078 0.00000 -0.00325 -0.00227 -1.88068 D81 1.22359 0.00194 0.00000 0.04417 0.04496 1.26855 D82 0.04144 -0.00036 0.00000 -0.02631 -0.02657 0.01486 D83 -3.13975 0.00080 0.00000 0.02111 0.02065 -3.11910 D84 2.82424 0.00027 0.00000 -0.01591 -0.01574 2.80851 D85 -0.35694 0.00143 0.00000 0.03151 0.03149 -0.32545 D86 1.87468 -0.00031 0.00000 -0.03316 -0.03352 1.84117 D87 -1.24392 -0.00070 0.00000 -0.01677 -0.01707 -1.26100 D88 -0.06158 -0.00027 0.00000 -0.04794 -0.04782 -0.10941 D89 3.10300 -0.00066 0.00000 -0.03155 -0.03138 3.07162 D90 -2.81362 -0.00092 0.00000 0.02561 0.02566 -2.78795 D91 0.35096 -0.00131 0.00000 0.04200 0.04211 0.39307 Item Value Threshold Converged? Maximum Force 0.012002 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.288013 0.001800 NO RMS Displacement 0.038850 0.001200 NO Predicted change in Energy= 7.910811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314406 1.610007 0.284432 2 6 0 -0.965177 1.420569 -0.217684 3 6 0 0.763034 -0.704653 -0.230336 4 6 0 1.183848 0.512602 0.318026 5 1 0 0.720172 2.615350 0.367369 6 1 0 -1.586143 2.280119 -0.457215 7 1 0 1.491405 -1.496785 -0.384181 8 1 0 2.243369 0.675313 0.496203 9 6 0 -0.701992 -1.108668 -0.127487 10 1 0 -0.813443 -1.799351 0.718513 11 1 0 -0.988696 -1.687905 -1.013908 12 6 0 -1.651358 0.103508 0.061589 13 1 0 -2.003167 0.144679 1.101751 14 1 0 -2.552087 -0.011095 -0.550497 15 8 0 1.625572 2.011071 -2.667487 16 6 0 0.528930 -0.021057 -2.451349 17 6 0 -0.434157 0.967732 -2.413085 18 1 0 0.383029 -1.067670 -2.690507 19 1 0 -1.476805 0.853531 -2.676128 20 6 0 1.848261 0.632294 -2.626185 21 8 0 2.949242 0.163898 -2.730866 22 6 0 0.249870 2.258607 -2.642388 23 8 0 -0.193664 3.369814 -2.756037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387567 0.000000 3 C 2.413276 2.739242 0.000000 4 C 1.400484 2.393679 1.399819 0.000000 5 H 1.087309 2.147136 3.373649 2.153829 0.000000 6 H 2.147365 1.087106 3.805124 3.376087 2.472127 7 H 3.388882 3.817522 1.087044 2.150656 4.250798 8 H 2.153925 3.370432 2.150245 1.086649 2.469912 9 C 2.931542 2.544493 1.523191 2.526538 4.016933 10 H 3.617208 3.356691 2.141018 3.081345 4.686669 11 H 3.776239 3.208916 2.156230 3.366931 4.831787 12 C 2.486650 1.511122 2.562740 2.876023 3.467998 13 H 2.861178 2.108608 3.185543 3.302522 3.749681 14 H 3.397331 2.163032 3.401993 3.871150 4.295157 15 O 3.254817 3.614168 3.749511 3.369543 3.224167 16 C 3.192317 3.049574 2.335596 2.895367 3.864245 17 C 2.872188 2.303656 2.999089 3.206876 3.431916 18 H 4.003114 3.758170 2.515676 3.491395 4.798844 19 H 3.541977 2.574343 3.664248 4.019983 4.146515 20 C 3.432247 3.786514 2.950463 3.020620 3.763836 21 O 4.257418 4.818505 3.433152 3.540332 4.536235 22 C 2.998520 2.838633 3.855158 3.561587 3.067097 23 O 3.549578 3.292116 4.888325 4.417133 3.340655 6 7 8 9 10 6 H 0.000000 7 H 4.872539 0.000000 8 H 4.260231 2.461409 0.000000 9 C 3.517715 2.242213 3.499533 0.000000 10 H 4.315261 2.572898 3.939224 1.097807 0.000000 11 H 4.051181 2.565928 4.279191 1.097022 1.744826 12 C 2.238537 3.554801 3.960397 1.551263 2.180487 13 H 2.676637 4.136959 4.322189 2.185168 2.311183 14 H 2.488254 4.311005 4.956121 2.192363 2.798416 15 O 3.908044 4.187666 3.489249 4.647788 5.650939 16 C 3.707494 2.716122 3.480273 2.845769 3.874574 17 C 2.621996 3.728014 3.964671 3.099537 4.196131 18 H 4.480281 2.594567 4.080928 2.783526 3.686234 19 H 2.640205 4.425752 4.892355 3.308493 4.359062 20 C 4.383480 3.112379 3.147581 3.972182 4.917781 21 O 5.497054 3.223365 3.342720 4.661386 5.469036 22 C 2.854188 4.554545 4.041239 4.309212 5.375250 23 O 2.900176 5.670004 4.876118 5.217708 6.259145 11 12 13 14 15 11 H 0.000000 12 C 2.192026 0.000000 13 H 2.977168 1.098818 0.000000 14 H 2.338939 1.095033 1.748000 0.000000 15 O 4.821944 4.671716 5.555027 5.101337 0.000000 16 C 2.673538 3.329269 4.366177 3.620221 2.319242 17 C 3.052478 2.890065 3.936151 2.985459 2.322878 18 H 2.253287 3.617239 4.641652 3.782975 3.320104 19 H 3.075731 2.843958 3.879677 2.534189 3.311301 20 C 4.003884 4.444219 5.382264 4.907697 1.397256 21 O 4.678084 5.382098 6.262242 5.920241 2.273361 22 C 4.445329 3.945962 4.854219 4.168755 1.398020 23 O 5.408106 4.553312 5.343999 4.675159 2.272365 16 17 18 19 20 16 C 0.000000 17 C 1.380834 0.000000 18 H 1.083458 2.210795 0.000000 19 H 2.199636 1.081364 2.673986 0.000000 20 C 1.482589 2.316757 2.245199 3.332793 0.000000 21 O 2.443410 3.492066 2.846724 4.479786 1.201046 22 C 2.304612 1.478794 3.329289 2.226384 2.280354 23 O 3.480371 2.438329 4.475280 2.825689 3.417651 21 22 23 21 O 0.000000 22 C 3.417930 0.000000 23 O 4.489587 1.201840 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908543 -0.586570 1.494171 2 6 0 1.288687 -1.325707 0.383087 3 6 0 1.355201 1.407252 0.210008 4 6 0 0.983878 0.809935 1.420308 5 1 0 0.302991 -1.048254 2.270311 6 1 0 1.043795 -2.383332 0.326041 7 1 0 1.228232 2.479857 0.087277 8 1 0 0.493772 1.412628 2.180152 9 6 0 2.368057 0.712809 -0.691092 10 1 0 3.354205 1.162554 -0.516673 11 1 0 2.134673 0.925185 -1.741751 12 6 0 2.443568 -0.817499 -0.448455 13 1 0 3.362047 -1.064299 0.101896 14 1 0 2.514662 -1.357040 -1.398685 15 8 0 -2.094471 -0.054572 0.357192 16 6 0 -0.449137 0.699299 -1.093131 17 6 0 -0.374659 -0.679389 -1.073755 18 1 0 -0.072208 1.364213 -1.861048 19 1 0 0.023033 -1.308075 -1.858575 20 6 0 -1.552584 1.110246 -0.192244 21 8 0 -1.982834 2.198721 0.077236 22 6 0 -1.480212 -1.168761 -0.222228 23 8 0 -1.839352 -2.288291 0.026953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219663 0.8428847 0.6453483 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.2675831781 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= 215 RedAO= T EigKep= 8.68D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.001361 -0.001082 -0.010035 Ang= 1.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.681775439 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005565931 0.005816947 -0.005940356 2 6 -0.000347096 0.002441767 0.002676449 3 6 -0.002582661 0.008851302 0.011387049 4 6 0.004403941 -0.015024558 -0.007070349 5 1 -0.000184399 -0.000334720 0.002339519 6 1 -0.000227508 0.000148657 0.002722229 7 1 -0.000449580 -0.000222283 0.000096636 8 1 0.000219461 0.000058159 0.000583613 9 6 0.004025787 -0.003105002 -0.004000656 10 1 0.001121361 0.000882106 0.000574072 11 1 -0.000121325 -0.000702401 0.001131722 12 6 -0.001983808 0.000750821 -0.001575345 13 1 0.000732750 -0.000577262 -0.000040825 14 1 0.000303906 0.000240404 -0.000503795 15 8 0.000782911 0.000649367 0.001510272 16 6 0.002901213 -0.004034958 0.002717974 17 6 -0.000664759 0.001940855 -0.007859511 18 1 0.001553589 0.001719166 0.000065323 19 1 -0.001302750 0.000541632 0.002325617 20 6 -0.002767513 -0.002087261 -0.002509193 21 8 0.001033088 -0.000485493 -0.000114746 22 6 -0.000610503 0.002090360 0.003626265 23 8 -0.000270175 0.000442392 -0.002141964 ------------------------------------------------------------------- Cartesian Forces: Max 0.015024558 RMS 0.003505078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010072828 RMS 0.001334134 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01314 0.00024 0.00697 0.00845 0.01013 Eigenvalues --- 0.01089 0.01327 0.01395 0.01741 0.01868 Eigenvalues --- 0.02229 0.02632 0.02722 0.02999 0.03286 Eigenvalues --- 0.03500 0.03648 0.03935 0.04248 0.04486 Eigenvalues --- 0.04582 0.04909 0.05327 0.06314 0.08125 Eigenvalues --- 0.08269 0.08384 0.08659 0.09224 0.10974 Eigenvalues --- 0.11108 0.11343 0.11756 0.13193 0.14814 Eigenvalues --- 0.15594 0.18202 0.19073 0.21868 0.22581 Eigenvalues --- 0.24211 0.24885 0.25401 0.27419 0.28347 Eigenvalues --- 0.29453 0.30280 0.31474 0.31728 0.32865 Eigenvalues --- 0.33061 0.33385 0.33810 0.35854 0.35881 Eigenvalues --- 0.36020 0.36489 0.45767 0.48736 0.52769 Eigenvalues --- 0.58154 0.93167 0.941891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D74 D37 1 0.54844 0.46391 -0.20497 -0.15482 -0.13888 D76 D85 D39 D72 R12 1 0.13765 0.13714 -0.13683 -0.13461 0.13350 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04635 -0.07902 0.00438 -0.01314 2 R2 -0.03510 0.10409 0.00124 0.00024 3 R3 -0.00045 0.00129 0.00071 0.00697 4 R4 -0.00109 -0.00715 0.00052 0.00845 5 R5 0.01955 -0.02061 -0.00216 0.01013 6 R6 -0.37703 0.46391 -0.00227 0.01089 7 R7 0.04874 -0.07582 -0.00220 0.01327 8 R8 0.00229 -0.00106 -0.00082 0.01395 9 R9 0.01469 -0.00835 0.00036 0.01741 10 R10 -0.48134 0.54844 -0.00212 0.01868 11 R11 -0.00020 -0.00018 -0.00030 0.02229 12 R12 -0.03664 0.13350 0.00066 0.02632 13 R13 -0.00154 -0.00032 -0.00118 0.02722 14 R14 -0.00018 0.00409 0.00092 0.02999 15 R15 0.00387 0.01160 -0.00101 0.03286 16 R16 -0.00193 0.00045 0.00008 0.03500 17 R17 0.00058 0.00300 0.00185 0.03648 18 R18 0.00645 0.00985 -0.00022 0.03935 19 R19 0.00496 -0.00412 -0.00147 0.04248 20 R20 0.06068 -0.06820 0.00001 0.04486 21 R21 0.00831 -0.00657 -0.00060 0.04582 22 R22 0.01376 -0.00065 0.00145 0.04909 23 R23 0.00602 -0.00960 -0.00186 0.05327 24 R24 0.01250 -0.00176 0.00046 0.06314 25 R25 -0.00133 0.00011 0.00171 0.08125 26 R26 -0.00164 0.00096 0.00006 0.08269 27 A1 -0.01164 0.03572 0.00024 0.08384 28 A2 0.00700 0.00140 0.00008 0.08659 29 A3 0.02127 -0.02339 0.00132 0.09224 30 A4 -0.00106 0.02242 0.00111 0.10974 31 A5 -0.03364 0.02128 0.00223 0.11108 32 A6 0.02418 -0.09635 -0.00060 0.11343 33 A7 -0.01731 -0.00522 0.00076 0.11756 34 A8 0.08867 -0.00870 0.00264 0.13193 35 A9 0.01980 0.00746 0.00027 0.14814 36 A10 -0.00161 0.03298 -0.00250 0.15594 37 A11 -0.03340 0.00629 -0.00145 0.18202 38 A12 0.05356 -0.09835 -0.00384 0.19073 39 A13 -0.01373 0.01206 0.00029 0.21868 40 A14 0.02053 -0.00556 0.00341 0.22581 41 A15 0.05094 -0.02852 0.00033 0.24211 42 A16 -0.00741 0.01734 0.00121 0.24885 43 A17 0.01497 -0.02084 -0.00389 0.25401 44 A18 0.00839 0.00798 -0.00332 0.27419 45 A19 -0.06760 0.02723 -0.00013 0.28347 46 A20 0.00072 -0.00822 -0.00183 0.29453 47 A21 -0.00210 -0.01564 0.00095 0.30280 48 A22 -0.00844 0.03663 -0.00059 0.31474 49 A23 0.00751 -0.00399 -0.00025 0.31728 50 A24 0.00319 -0.01271 -0.00086 0.32865 51 A25 0.00028 0.00078 0.00025 0.33061 52 A26 -0.00574 0.01898 -0.00086 0.33385 53 A27 0.00620 -0.01051 -0.00089 0.33810 54 A28 -0.00721 -0.00264 -0.00051 0.35854 55 A29 0.00116 -0.00897 -0.00028 0.35881 56 A30 0.00034 0.00343 0.00102 0.36020 57 A31 0.00632 -0.00240 0.00098 0.36489 58 A32 0.01395 -0.01204 0.01088 0.45767 59 A33 0.01323 -0.00662 -0.00139 0.48736 60 A34 0.09446 -0.08773 0.00403 0.52769 61 A35 0.03411 -0.02413 -0.00345 0.58154 62 A36 -0.03060 -0.00908 0.00026 0.93167 63 A37 -0.01343 0.00342 0.00166 0.94189 64 A38 -0.01172 0.05410 0.000001000.00000 65 A39 0.02740 -0.01061 0.000001000.00000 66 A40 0.05932 -0.08299 0.000001000.00000 67 A41 0.04733 -0.02071 0.000001000.00000 68 A42 -0.04484 0.00323 0.000001000.00000 69 A43 -0.00055 0.01742 0.000001000.00000 70 A44 -0.02226 0.04194 0.000001000.00000 71 A45 -0.01583 0.08421 0.000001000.00000 72 A46 0.00485 -0.00094 0.000001000.00000 73 A47 0.00087 -0.00198 0.000001000.00000 74 A48 -0.00572 0.00277 0.000001000.00000 75 A49 -0.00107 -0.00466 0.000001000.00000 76 A50 0.00384 0.00680 0.000001000.00000 77 A51 -0.00262 -0.00121 0.000001000.00000 78 D1 -0.04992 -0.02601 0.000001000.00000 79 D2 0.09746 -0.13080 0.000001000.00000 80 D3 0.06973 -0.08949 0.000001000.00000 81 D4 0.01308 0.01881 0.000001000.00000 82 D5 0.16047 -0.08598 0.000001000.00000 83 D6 0.13274 -0.04467 0.000001000.00000 84 D7 -0.01802 0.01485 0.000001000.00000 85 D8 0.04177 0.03267 0.000001000.00000 86 D9 -0.07816 -0.03420 0.000001000.00000 87 D10 -0.01837 -0.01638 0.000001000.00000 88 D11 0.13121 -0.09459 0.000001000.00000 89 D12 -0.01980 0.01610 0.000001000.00000 90 D13 -0.05983 0.11326 0.000001000.00000 91 D14 -0.05773 0.10654 0.000001000.00000 92 D15 -0.05039 0.09640 0.000001000.00000 93 D16 0.08098 0.00419 0.000001000.00000 94 D17 0.08307 -0.00253 0.000001000.00000 95 D18 0.09042 -0.01267 0.000001000.00000 96 D19 -0.02862 0.01103 0.000001000.00000 97 D20 -0.02652 0.00432 0.000001000.00000 98 D21 -0.01918 -0.00582 0.000001000.00000 99 D22 0.02231 0.02475 0.000001000.00000 100 D23 0.00971 -0.01451 0.000001000.00000 101 D24 -0.00198 0.01652 0.000001000.00000 102 D25 0.04666 0.02765 0.000001000.00000 103 D26 0.03406 -0.01161 0.000001000.00000 104 D27 0.02237 0.01942 0.000001000.00000 105 D28 0.04694 0.02198 0.000001000.00000 106 D29 0.03435 -0.01728 0.000001000.00000 107 D30 0.02265 0.01375 0.000001000.00000 108 D31 0.03900 -0.01506 0.000001000.00000 109 D32 -0.02179 -0.02774 0.000001000.00000 110 D33 -0.10167 0.13259 0.000001000.00000 111 D34 -0.16246 0.11990 0.000001000.00000 112 D35 -0.01785 0.04223 0.000001000.00000 113 D36 -0.07863 0.02955 0.000001000.00000 114 D37 0.12822 -0.13888 0.000001000.00000 115 D38 0.12003 -0.12137 0.000001000.00000 116 D39 0.12725 -0.13683 0.000001000.00000 117 D40 -0.00722 0.01090 0.000001000.00000 118 D41 -0.01542 0.02841 0.000001000.00000 119 D42 -0.00819 0.01295 0.000001000.00000 120 D43 0.04147 -0.00898 0.000001000.00000 121 D44 0.03328 0.00853 0.000001000.00000 122 D45 0.04050 -0.00693 0.000001000.00000 123 D46 0.04936 -0.01487 0.000001000.00000 124 D47 0.05269 0.02038 0.000001000.00000 125 D48 0.05018 -0.02121 0.000001000.00000 126 D49 0.03146 -0.02190 0.000001000.00000 127 D50 0.03479 0.01334 0.000001000.00000 128 D51 0.03227 -0.02824 0.000001000.00000 129 D52 0.03301 -0.02800 0.000001000.00000 130 D53 0.03633 0.00725 0.000001000.00000 131 D54 0.03382 -0.03433 0.000001000.00000 132 D55 0.21293 -0.11323 0.000001000.00000 133 D56 -0.04791 0.02472 0.000001000.00000 134 D57 -0.05281 0.03180 0.000001000.00000 135 D58 -0.06143 0.03809 0.000001000.00000 136 D59 -0.05039 0.02978 0.000001000.00000 137 D60 -0.05529 0.03686 0.000001000.00000 138 D61 -0.06391 0.04316 0.000001000.00000 139 D62 -0.03925 0.01794 0.000001000.00000 140 D63 -0.04414 0.02501 0.000001000.00000 141 D64 -0.05277 0.03131 0.000001000.00000 142 D65 0.02410 0.02372 0.000001000.00000 143 D66 0.02379 0.00277 0.000001000.00000 144 D67 -0.02913 -0.02740 0.000001000.00000 145 D68 -0.02522 -0.00272 0.000001000.00000 146 D69 -0.03388 -0.01169 0.000001000.00000 147 D70 -0.11272 0.10944 0.000001000.00000 148 D71 0.02995 -0.03191 0.000001000.00000 149 D72 0.08894 -0.13461 0.000001000.00000 150 D73 0.01010 -0.01347 0.000001000.00000 151 D74 0.15278 -0.15482 0.000001000.00000 152 D75 -0.07228 0.01652 0.000001000.00000 153 D76 -0.15112 0.13765 0.000001000.00000 154 D77 -0.00845 -0.00369 0.000001000.00000 155 D78 0.06379 -0.04769 0.000001000.00000 156 D79 0.24545 -0.20497 0.000001000.00000 157 D80 -0.03376 0.00421 0.000001000.00000 158 D81 -0.03346 0.02774 0.000001000.00000 159 D82 -0.00962 -0.01155 0.000001000.00000 160 D83 -0.00931 0.01199 0.000001000.00000 161 D84 -0.16434 0.11360 0.000001000.00000 162 D85 -0.16404 0.13714 0.000001000.00000 163 D86 0.07045 0.00227 0.000001000.00000 164 D87 0.06588 -0.02560 0.000001000.00000 165 D88 0.02378 0.01755 0.000001000.00000 166 D89 0.01922 -0.01033 0.000001000.00000 167 D90 0.16425 -0.10085 0.000001000.00000 168 D91 0.15969 -0.12872 0.000001000.00000 RFO step: Lambda0=1.325077712D-03 Lambda=-2.99185891D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.02570038 RMS(Int)= 0.00221845 Iteration 2 RMS(Cart)= 0.00164689 RMS(Int)= 0.00171136 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00171136 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62212 -0.00227 0.00000 0.00933 0.00877 2.63089 R2 2.64653 0.00802 0.00000 0.01461 0.01406 2.66059 R3 2.05472 -0.00020 0.00000 -0.00001 -0.00001 2.05470 R4 2.05433 -0.00076 0.00000 0.00122 0.00138 2.05571 R5 2.85561 0.00074 0.00000 0.01455 0.01479 2.87039 R6 4.35328 0.00061 0.00000 -0.04456 -0.04055 4.31273 R7 2.64527 -0.01007 0.00000 -0.00657 -0.00653 2.63874 R8 2.05422 -0.00016 0.00000 0.00197 0.00197 2.05619 R9 2.87841 -0.00301 0.00000 -0.01586 -0.01569 2.86272 R10 4.41364 0.00150 0.00000 -0.18112 -0.18120 4.23244 R11 2.05347 0.00032 0.00000 0.00144 0.00144 2.05491 R12 8.46650 0.00066 0.00000 0.10812 0.10530 8.57180 R13 2.07456 -0.00022 0.00000 0.00044 0.00044 2.07499 R14 2.07307 -0.00052 0.00000 -0.00613 -0.00613 2.06694 R15 2.93146 0.00257 0.00000 0.01167 0.01214 2.94360 R16 2.07646 -0.00030 0.00000 -0.00094 -0.00094 2.07552 R17 2.06931 0.00001 0.00000 -0.00108 -0.00108 2.06823 R18 2.64043 0.00172 0.00000 -0.01265 -0.01341 2.62702 R19 2.64187 0.00125 0.00000 0.01581 0.01429 2.65616 R20 2.60940 0.00393 0.00000 0.02283 0.02510 2.63450 R21 2.04744 -0.00231 0.00000 -0.00189 0.00051 2.04795 R22 2.80169 -0.00202 0.00000 0.00269 0.00349 2.80518 R23 2.04348 0.00063 0.00000 0.00317 0.00317 2.04666 R24 2.79451 0.00107 0.00000 0.00093 0.00096 2.79547 R25 2.26965 0.00115 0.00000 0.00151 0.00151 2.27116 R26 2.27115 0.00070 0.00000 -0.00014 -0.00014 2.27101 A1 2.06485 -0.00056 0.00000 -0.01607 -0.01660 2.04826 A2 2.09206 0.00081 0.00000 0.01581 0.01482 2.10688 A3 2.08405 0.00016 0.00000 0.02040 0.01957 2.10361 A4 2.09271 0.00045 0.00000 -0.02103 -0.02269 2.07002 A5 2.06107 -0.00071 0.00000 0.01782 0.01807 2.07913 A6 1.73060 -0.00066 0.00000 0.01559 0.01663 1.74723 A7 2.06063 0.00038 0.00000 -0.00351 -0.00242 2.05821 A8 1.64799 0.00065 0.00000 0.02794 0.02917 1.67716 A9 1.68049 -0.00029 0.00000 -0.02732 -0.02866 1.65182 A10 2.08022 -0.00093 0.00000 -0.01786 -0.01830 2.06192 A11 2.08672 0.00242 0.00000 0.03135 0.03124 2.11796 A12 1.71948 -0.00045 0.00000 0.02950 0.03053 1.75001 A13 2.04962 -0.00124 0.00000 -0.02144 -0.02109 2.02853 A14 1.71718 0.00039 0.00000 -0.00408 -0.00437 1.71281 A15 1.61625 -0.00053 0.00000 -0.00461 -0.00593 1.61032 A16 2.07758 0.00047 0.00000 -0.01394 -0.01308 2.06450 A17 2.08509 -0.00029 0.00000 0.00960 0.00910 2.09419 A18 2.08009 0.00019 0.00000 0.00715 0.00681 2.08689 A19 0.74948 -0.00107 0.00000 -0.01477 -0.01632 0.73316 A20 1.89289 -0.00093 0.00000 -0.01707 -0.01755 1.87534 A21 1.91437 0.00060 0.00000 0.01608 0.01625 1.93062 A22 1.97098 -0.00019 0.00000 -0.01811 -0.01861 1.95237 A23 1.83792 0.00001 0.00000 0.01366 0.01384 1.85176 A24 1.91300 0.00009 0.00000 -0.01479 -0.01565 1.89735 A25 1.92958 0.00041 0.00000 0.02158 0.02206 1.95165 A26 1.96128 0.00021 0.00000 -0.00518 -0.00497 1.95631 A27 1.86259 0.00022 0.00000 -0.00617 -0.00655 1.85605 A28 1.94059 -0.00031 0.00000 0.00317 0.00297 1.94356 A29 1.91835 -0.00141 0.00000 -0.02317 -0.02382 1.89453 A30 1.93210 0.00086 0.00000 0.01857 0.01892 1.95102 A31 1.84387 0.00036 0.00000 0.01223 0.01244 1.85631 A32 1.90818 0.00078 0.00000 -0.00017 -0.00081 1.90737 A33 1.82673 0.00048 0.00000 0.02876 0.02913 1.85586 A34 1.51143 -0.00019 0.00000 0.11178 0.11133 1.62277 A35 1.72331 0.00054 0.00000 0.03580 0.03644 1.75975 A36 2.21921 0.00018 0.00000 0.00560 -0.00164 2.21757 A37 1.88427 -0.00019 0.00000 -0.00335 -0.00704 1.87724 A38 2.11706 -0.00029 0.00000 -0.07357 -0.08183 2.03523 A39 1.90492 -0.00112 0.00000 -0.03279 -0.03390 1.87103 A40 1.60112 -0.00038 0.00000 -0.00205 -0.00109 1.60003 A41 1.65370 0.00028 0.00000 -0.01334 -0.01250 1.64120 A42 2.20202 0.00039 0.00000 0.03591 0.03572 2.23774 A43 1.87357 0.00023 0.00000 -0.00243 -0.00208 1.87149 A44 2.09493 0.00002 0.00000 -0.01163 -0.01313 2.08180 A45 0.68778 0.00042 0.00000 -0.08007 -0.07854 0.60923 A46 1.87184 0.00034 0.00000 0.00575 0.00678 1.87861 A47 2.12746 -0.00011 0.00000 0.00662 0.00582 2.13328 A48 2.28387 -0.00022 0.00000 -0.01216 -0.01287 2.27099 A49 1.87905 -0.00112 0.00000 0.00006 0.00002 1.87907 A50 2.12371 0.00040 0.00000 -0.00687 -0.00708 2.11662 A51 2.27977 0.00075 0.00000 0.00792 0.00771 2.28748 D1 -2.91133 -0.00114 0.00000 -0.03033 -0.03080 -2.94212 D2 0.62743 -0.00156 0.00000 -0.01118 -0.01143 0.61600 D3 -1.15670 -0.00065 0.00000 0.00666 0.00723 -1.14947 D4 -0.07948 0.00033 0.00000 0.04502 0.04446 -0.03501 D5 -2.82390 -0.00009 0.00000 0.06417 0.06383 -2.76007 D6 1.67515 0.00082 0.00000 0.08202 0.08249 1.75764 D7 0.07012 -0.00059 0.00000 0.01718 0.01685 0.08697 D8 2.90776 0.00078 0.00000 0.02867 0.02851 2.93626 D9 -2.76319 -0.00218 0.00000 -0.05702 -0.05742 -2.82061 D10 0.07445 -0.00080 0.00000 -0.04553 -0.04576 0.02869 D11 1.99307 -0.00026 0.00000 0.00732 0.00557 1.99864 D12 -1.54559 -0.00008 0.00000 -0.00705 -0.00890 -1.55449 D13 -0.75735 0.00196 0.00000 0.00052 0.00085 -0.75650 D14 1.34657 0.00049 0.00000 -0.03515 -0.03530 1.31127 D15 -2.93409 0.00090 0.00000 -0.02250 -0.02272 -2.95681 D16 2.77403 0.00152 0.00000 0.02348 0.02480 2.79883 D17 -1.40524 0.00006 0.00000 -0.01219 -0.01135 -1.41658 D18 0.59729 0.00046 0.00000 0.00045 0.00123 0.59852 D19 1.05607 0.00086 0.00000 0.00721 0.00764 1.06371 D20 -3.12320 -0.00061 0.00000 -0.02846 -0.02851 3.13148 D21 -1.12067 -0.00020 0.00000 -0.01581 -0.01594 -1.13661 D22 0.88923 -0.00010 0.00000 -0.00477 -0.00442 0.88481 D23 -3.13451 -0.00022 0.00000 0.02336 0.02361 -3.11090 D24 -1.03440 -0.00021 0.00000 0.01030 0.00930 -1.02510 D25 3.00565 0.00040 0.00000 -0.01692 -0.01708 2.98858 D26 -1.01809 0.00028 0.00000 0.01121 0.01095 -1.00713 D27 1.08203 0.00028 0.00000 -0.00185 -0.00336 1.07867 D28 -1.20237 0.00085 0.00000 -0.01985 -0.01939 -1.22176 D29 1.05708 0.00073 0.00000 0.00828 0.00864 1.06572 D30 -3.12599 0.00074 0.00000 -0.00478 -0.00567 -3.13166 D31 2.93385 0.00079 0.00000 -0.00080 -0.00088 2.93297 D32 0.09533 -0.00050 0.00000 -0.01270 -0.01291 0.08242 D33 -0.60134 0.00122 0.00000 -0.02810 -0.02836 -0.62970 D34 2.84333 -0.00007 0.00000 -0.04000 -0.04039 2.80294 D35 1.10767 0.00088 0.00000 -0.00878 -0.00853 1.09914 D36 -1.73084 -0.00040 0.00000 -0.02068 -0.02056 -1.75141 D37 -1.71621 -0.00007 0.00000 0.06309 0.06330 -1.65291 D38 2.56831 0.00011 0.00000 0.04766 0.04801 2.61632 D39 0.40762 -0.00074 0.00000 0.02052 0.02056 0.42818 D40 1.03857 0.00040 0.00000 0.03679 0.03664 1.07521 D41 -0.96010 0.00058 0.00000 0.02136 0.02135 -0.93875 D42 -3.12078 -0.00027 0.00000 -0.00579 -0.00610 -3.12688 D43 2.79862 0.00038 0.00000 0.02655 0.02571 2.82433 D44 0.79995 0.00056 0.00000 0.01112 0.01043 0.81037 D45 -1.36073 -0.00029 0.00000 -0.01603 -0.01703 -1.37776 D46 -1.06760 -0.00110 0.00000 -0.02041 -0.01943 -1.08703 D47 2.98897 -0.00130 0.00000 -0.06167 -0.06340 2.92558 D48 0.87437 -0.00099 0.00000 -0.00412 -0.00503 0.86934 D49 3.09731 -0.00012 0.00000 -0.00845 -0.00722 3.09009 D50 0.87070 -0.00031 0.00000 -0.04971 -0.05119 0.81951 D51 -1.24390 -0.00001 0.00000 0.00784 0.00718 -1.23672 D52 1.03394 0.00120 0.00000 0.01483 0.01589 1.04983 D53 -1.19268 0.00100 0.00000 -0.02643 -0.02807 -1.22075 D54 2.97591 0.00130 0.00000 0.03111 0.03029 3.00620 D55 -1.73949 -0.00032 0.00000 0.09742 0.10240 -1.63710 D56 0.23273 0.00032 0.00000 -0.00708 -0.00716 0.22557 D57 -1.83871 0.00084 0.00000 0.01944 0.01943 -1.81928 D58 2.41414 0.00073 0.00000 0.00744 0.00768 2.42182 D59 2.34518 -0.00093 0.00000 -0.05147 -0.05155 2.29363 D60 0.27374 -0.00041 0.00000 -0.02495 -0.02496 0.24878 D61 -1.75659 -0.00052 0.00000 -0.03695 -0.03672 -1.79331 D62 -1.91956 -0.00064 0.00000 -0.03117 -0.03137 -1.95093 D63 2.29219 -0.00012 0.00000 -0.00465 -0.00478 2.28741 D64 0.26185 -0.00023 0.00000 -0.01664 -0.01653 0.24532 D65 -0.08519 -0.00071 0.00000 -0.05588 -0.05507 -0.14026 D66 3.04960 -0.00011 0.00000 -0.02675 -0.02426 3.02534 D67 0.12005 -0.00003 0.00000 0.01624 0.01530 0.13536 D68 -3.05671 0.00083 0.00000 0.04605 0.04524 -3.01147 D69 0.10769 -0.00035 0.00000 0.01279 0.01236 0.12005 D70 -1.76101 0.00093 0.00000 0.02308 0.02367 -1.73734 D71 1.88012 -0.00037 0.00000 -0.01606 -0.01530 1.86481 D72 1.80011 -0.00014 0.00000 0.18344 0.18404 1.98415 D73 -0.06859 0.00113 0.00000 0.19373 0.19535 0.12676 D74 -2.71065 -0.00017 0.00000 0.15459 0.15637 -2.55427 D75 -1.71569 -0.00107 0.00000 -0.03730 -0.03767 -1.75337 D76 2.69880 0.00020 0.00000 -0.02702 -0.02636 2.67244 D77 0.05674 -0.00110 0.00000 -0.06615 -0.06533 -0.00860 D78 -0.69441 -0.00098 0.00000 -0.05005 -0.04119 -0.73560 D79 2.86630 0.00003 0.00000 0.18093 0.18135 3.04765 D80 -1.88068 0.00044 0.00000 0.03275 0.03179 -1.84889 D81 1.26855 -0.00023 0.00000 -0.00006 -0.00241 1.26614 D82 0.01486 0.00113 0.00000 0.07716 0.07618 0.09104 D83 -3.11910 0.00045 0.00000 0.04435 0.04198 -3.07711 D84 2.80851 0.00038 0.00000 -0.10895 -0.10059 2.70791 D85 -0.32545 -0.00030 0.00000 -0.14177 -0.13479 -0.46024 D86 1.84117 -0.00026 0.00000 -0.00698 -0.00745 1.83372 D87 -1.26100 -0.00121 0.00000 -0.03997 -0.04095 -1.30194 D88 -0.10941 0.00079 0.00000 0.03354 0.03362 -0.07578 D89 3.07162 -0.00016 0.00000 0.00055 0.00012 3.07174 D90 -2.78795 -0.00053 0.00000 -0.01873 -0.01752 -2.80547 D91 0.39307 -0.00148 0.00000 -0.05172 -0.05102 0.34205 Item Value Threshold Converged? Maximum Force 0.010073 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.125395 0.001800 NO RMS Displacement 0.025936 0.001200 NO Predicted change in Energy=-1.135221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323751 1.632964 0.284270 2 6 0 -0.956254 1.430223 -0.224382 3 6 0 0.752143 -0.675296 -0.248470 4 6 0 1.188971 0.522853 0.320252 5 1 0 0.709117 2.638638 0.433725 6 1 0 -1.575325 2.298804 -0.438173 7 1 0 1.482136 -1.467975 -0.399147 8 1 0 2.247387 0.665105 0.525159 9 6 0 -0.696955 -1.107799 -0.159375 10 1 0 -0.789479 -1.771949 0.710128 11 1 0 -0.973891 -1.708362 -1.030570 12 6 0 -1.653675 0.106005 0.034944 13 1 0 -1.980527 0.128924 1.083252 14 1 0 -2.561286 0.008557 -0.568872 15 8 0 1.619165 1.985812 -2.651207 16 6 0 0.524711 -0.043457 -2.385138 17 6 0 -0.452256 0.950991 -2.398031 18 1 0 0.422424 -1.064029 -2.735056 19 1 0 -1.500511 0.857063 -2.653617 20 6 0 1.834835 0.612776 -2.622812 21 8 0 2.929500 0.133174 -2.749794 22 6 0 0.236727 2.239058 -2.631516 23 8 0 -0.196262 3.349829 -2.783028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392208 0.000000 3 C 2.407363 2.711533 0.000000 4 C 1.407923 2.392057 1.396362 0.000000 5 H 1.087301 2.160285 3.383697 2.172483 0.000000 6 H 2.138166 1.087837 3.781318 3.372024 2.468677 7 H 3.380050 3.791548 1.088087 2.137025 4.260928 8 H 2.166831 3.377948 2.151961 1.087413 2.503891 9 C 2.958115 2.552062 1.514886 2.538855 4.045318 10 H 3.607502 3.339915 2.120885 3.054895 4.666419 11 H 3.818002 3.240520 2.158263 3.388365 4.886010 12 C 2.510774 1.518948 2.545332 2.887179 3.486552 13 H 2.865346 2.110076 3.144477 3.283758 3.735604 14 H 3.419063 2.171621 3.398400 3.888377 4.314866 15 O 3.227944 3.582031 3.688681 3.339893 3.281947 16 C 3.158562 3.005638 2.239709 2.842726 3.895335 17 C 2.874371 2.282198 2.952287 3.204059 3.495108 18 H 4.049671 3.798095 2.538294 3.527137 4.881916 19 H 3.544168 2.554586 3.634185 4.023544 4.193822 20 C 3.431513 3.769730 2.910129 3.014441 3.835854 21 O 4.271398 4.812393 3.413375 3.550560 4.619766 22 C 2.979384 2.805657 3.799740 3.544724 3.127062 23 O 3.553358 3.287726 4.850267 4.420522 3.416577 6 7 8 9 10 6 H 0.000000 7 H 4.851620 0.000000 8 H 4.267330 2.447444 0.000000 9 C 3.529052 2.221633 3.504415 0.000000 10 H 4.301998 2.546199 3.898205 1.098040 0.000000 11 H 4.095124 2.547263 4.293050 1.093779 1.751594 12 C 2.244627 3.535415 3.971296 1.557688 2.174723 13 H 2.680914 4.091164 4.298164 2.172823 2.274013 14 H 2.496886 4.307925 4.975068 2.211259 2.818748 15 O 3.898750 4.125432 3.496889 4.598268 5.587567 16 C 3.699597 2.624895 3.455359 2.753055 3.780933 17 C 2.630385 3.686300 3.989342 3.051242 4.145935 18 H 4.536002 2.596658 4.116965 2.808746 3.720101 19 H 2.644316 4.402797 4.918151 3.275306 4.328054 20 C 4.386859 3.065714 3.175320 3.929231 4.866459 21 O 5.506995 3.191251 3.387262 4.626171 5.425068 22 C 2.845673 4.502956 4.060133 4.264352 5.320513 23 O 2.916301 5.631264 4.911544 5.196604 6.227893 11 12 13 14 15 11 H 0.000000 12 C 2.211188 0.000000 13 H 2.976101 1.098320 0.000000 14 H 2.383442 1.094462 1.755358 0.000000 15 O 4.795553 4.632555 5.509265 5.071669 0.000000 16 C 2.617742 3.259525 4.282016 3.581188 2.320896 17 C 3.035492 2.841967 3.889824 2.946525 2.329321 18 H 2.295677 3.654048 4.666559 3.839963 3.277308 19 H 3.081074 2.795695 3.837289 2.488246 3.317598 20 C 3.976413 4.414769 5.340974 4.889748 1.390161 21 O 4.645799 5.362928 6.229014 5.909372 2.271335 22 C 4.428403 3.903017 4.813354 4.130195 1.405581 23 O 5.409354 4.537336 5.339096 4.654023 2.274576 16 17 18 19 20 16 C 0.000000 17 C 1.394116 0.000000 18 H 1.083730 2.222376 0.000000 19 H 2.232608 1.083044 2.719357 0.000000 20 C 1.484438 2.322865 2.195263 3.344422 0.000000 21 O 2.438685 3.496975 2.778299 4.489795 1.201846 22 C 2.313766 1.479301 3.309923 2.219998 2.280092 23 O 3.491778 2.442986 4.457265 2.816326 3.412108 21 22 23 21 O 0.000000 22 C 3.420492 0.000000 23 O 4.485349 1.201768 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899461 -0.598317 1.510797 2 6 0 1.283756 -1.319423 0.383603 3 6 0 1.319574 1.386631 0.215079 4 6 0 0.972260 0.805757 1.436466 5 1 0 0.359256 -1.081212 2.321485 6 1 0 1.061450 -2.383616 0.345369 7 1 0 1.184787 2.460259 0.100678 8 1 0 0.508641 1.415649 2.208188 9 6 0 2.329872 0.736662 -0.707806 10 1 0 3.308156 1.187580 -0.494904 11 1 0 2.106898 0.974800 -1.751800 12 6 0 2.426108 -0.800108 -0.472284 13 1 0 3.349534 -1.011225 0.083612 14 1 0 2.500718 -1.351585 -1.414703 15 8 0 -2.069886 -0.060984 0.364554 16 6 0 -0.401679 0.714415 -1.050508 17 6 0 -0.347993 -0.678405 -1.077533 18 1 0 -0.147863 1.393512 -1.856035 19 1 0 0.051838 -1.318502 -1.854318 20 6 0 -1.548023 1.101767 -0.190618 21 8 0 -1.994648 2.188749 0.061235 22 6 0 -1.450990 -1.175976 -0.226562 23 8 0 -1.832653 -2.293225 -0.002210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205598 0.8535808 0.6532048 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3867476430 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= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002690 0.000444 -0.002785 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.681568506 A.U. after 13 cycles NFock= 13 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 0.000409910 -0.007460722 0.000016762 2 6 -0.002572768 0.002520625 -0.003102160 3 6 0.002963526 -0.002190176 -0.004632210 4 6 -0.002190861 0.003665768 -0.002988305 5 1 -0.000036118 -0.000938700 0.000165285 6 1 -0.001218007 -0.000988292 0.001901871 7 1 -0.000366523 -0.000314175 0.000846273 8 1 -0.000581501 -0.000029272 0.000134838 9 6 -0.001114381 0.001799278 0.005180911 10 1 -0.000329797 -0.000480561 -0.000541250 11 1 -0.000277530 -0.000526644 0.000030925 12 6 0.003190727 0.001512731 0.001288549 13 1 -0.001183157 0.000179340 -0.000466326 14 1 0.000768502 -0.000040297 -0.000593142 15 8 -0.001156005 0.002734576 0.000563603 16 6 0.004054934 -0.002601016 -0.004250979 17 6 0.001965183 0.005530589 0.000766120 18 1 -0.003126273 -0.000708703 0.004453970 19 1 0.001033086 -0.001672123 0.000649855 20 6 -0.001374047 -0.000653798 0.003381108 21 8 0.000604542 -0.000045221 -0.001260366 22 6 0.001112023 0.001155902 -0.001258760 23 8 -0.000575465 -0.000449108 -0.000286570 ------------------------------------------------------------------- Cartesian Forces: Max 0.007460722 RMS 0.002214178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003306115 RMS 0.000962130 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01552 0.00273 0.00659 0.00851 0.01036 Eigenvalues --- 0.01168 0.01335 0.01587 0.01737 0.01840 Eigenvalues --- 0.02286 0.02634 0.02760 0.03037 0.03273 Eigenvalues --- 0.03507 0.03726 0.03963 0.04265 0.04496 Eigenvalues --- 0.04575 0.04925 0.05345 0.06315 0.08125 Eigenvalues --- 0.08298 0.08375 0.08653 0.09226 0.11032 Eigenvalues --- 0.11124 0.11474 0.11787 0.13071 0.14836 Eigenvalues --- 0.15559 0.18175 0.19047 0.21879 0.22613 Eigenvalues --- 0.24084 0.24863 0.25410 0.27379 0.28376 Eigenvalues --- 0.29425 0.30254 0.31471 0.31727 0.32854 Eigenvalues --- 0.33044 0.33349 0.33674 0.35853 0.35879 Eigenvalues --- 0.36017 0.36434 0.45740 0.48709 0.52654 Eigenvalues --- 0.58163 0.93168 0.941881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D39 D74 1 0.56413 0.44717 -0.21421 -0.14700 -0.14614 D55 D37 D2 D33 R12 1 -0.14398 -0.13975 -0.13855 0.13457 0.13277 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04828 -0.07391 -0.00040 -0.01552 2 R2 -0.04074 0.11465 -0.00025 0.00273 3 R3 -0.00049 0.00180 0.00129 0.00659 4 R4 -0.00392 -0.00457 -0.00122 0.00851 5 R5 0.01751 -0.01250 0.00011 0.01036 6 R6 -0.38285 0.44717 -0.00053 0.01168 7 R7 0.05424 -0.07304 0.00033 0.01335 8 R8 0.00206 -0.00019 0.00142 0.01587 9 R9 0.01871 -0.00916 -0.00017 0.01737 10 R10 -0.45779 0.56413 0.00054 0.01840 11 R11 -0.00053 0.00048 -0.00206 0.02286 12 R12 -0.07731 0.13277 -0.00004 0.02634 13 R13 -0.00176 0.00040 0.00119 0.02760 14 R14 0.00118 0.00216 -0.00120 0.03037 15 R15 0.00015 0.01336 0.00079 0.03273 16 R16 -0.00188 0.00057 0.00085 0.03507 17 R17 0.00089 0.00216 -0.00171 0.03726 18 R18 0.00850 0.00332 -0.00195 0.03963 19 R19 -0.00062 0.00009 -0.00312 0.04265 20 R20 0.06163 -0.07342 -0.00133 0.04496 21 R21 0.01012 -0.01532 -0.00013 0.04575 22 R22 0.01646 -0.00337 0.00269 0.04925 23 R23 0.00584 -0.00823 0.00110 0.05345 24 R24 0.01305 0.00458 -0.00140 0.06315 25 R25 -0.00180 -0.00008 0.00264 0.08125 26 R26 -0.00177 0.00074 -0.00257 0.08298 27 A1 -0.00945 0.02246 0.00028 0.08375 28 A2 0.00292 0.00299 -0.00243 0.08653 29 A3 0.01718 -0.01657 -0.00184 0.09226 30 A4 -0.00155 0.01419 0.00149 0.11032 31 A5 -0.03892 0.04095 -0.00037 0.11124 32 A6 0.02544 -0.09175 -0.00047 0.11474 33 A7 -0.01697 -0.00688 -0.00141 0.11787 34 A8 0.08619 -0.02916 0.00124 0.13071 35 A9 0.02828 0.00357 0.00325 0.14836 36 A10 -0.00099 0.02375 0.00297 0.15559 37 A11 -0.04369 0.02644 -0.00068 0.18175 38 A12 0.04855 -0.09347 0.00200 0.19047 39 A13 -0.00923 0.00853 0.00066 0.21879 40 A14 0.02690 -0.01237 -0.00307 0.22613 41 A15 0.05512 -0.03586 -0.00013 0.24084 42 A16 -0.00452 0.01053 0.00144 0.24863 43 A17 0.01388 -0.01669 0.00207 0.25410 44 A18 0.00720 0.00809 0.00029 0.27379 45 A19 -0.06955 0.04366 -0.00297 0.28376 46 A20 0.00472 -0.01009 0.00028 0.29425 47 A21 -0.00553 -0.01207 0.00217 0.30254 48 A22 -0.00546 0.03155 0.00035 0.31471 49 A23 0.00483 -0.00027 0.00044 0.31727 50 A24 0.00638 -0.01573 0.00015 0.32854 51 A25 -0.00372 0.00401 -0.00095 0.33044 52 A26 -0.00436 0.01039 -0.00017 0.33349 53 A27 0.00832 -0.00998 -0.00003 0.33674 54 A28 -0.00887 0.00047 -0.00084 0.35853 55 A29 0.00565 -0.00755 -0.00043 0.35879 56 A30 -0.00321 0.00548 -0.00111 0.36017 57 A31 0.00405 -0.00057 0.00019 0.36434 58 A32 0.01481 -0.01089 0.00290 0.45740 59 A33 0.01142 -0.01923 -0.00169 0.48709 60 A34 0.07311 -0.07829 0.00018 0.52654 61 A35 0.03389 -0.02311 0.00373 0.58163 62 A36 -0.03905 0.01053 0.00087 0.93168 63 A37 -0.01805 0.01648 0.00032 0.94188 64 A38 -0.01249 0.04672 0.000001000.00000 65 A39 0.03047 -0.00366 0.000001000.00000 66 A40 0.06363 -0.07388 0.000001000.00000 67 A41 0.05955 -0.01896 0.000001000.00000 68 A42 -0.05333 0.01778 0.000001000.00000 69 A43 0.00259 0.00568 0.000001000.00000 70 A44 -0.01883 0.02375 0.000001000.00000 71 A45 0.00834 0.06149 0.000001000.00000 72 A46 0.00789 -0.00477 0.000001000.00000 73 A47 -0.00231 0.00240 0.000001000.00000 74 A48 -0.00542 0.00287 0.000001000.00000 75 A49 -0.00098 -0.00111 0.000001000.00000 76 A50 0.00571 0.00281 0.000001000.00000 77 A51 -0.00474 -0.00156 0.000001000.00000 78 D1 -0.04790 -0.01435 0.000001000.00000 79 D2 0.10592 -0.13855 0.000001000.00000 80 D3 0.06852 -0.09938 0.000001000.00000 81 D4 0.00467 0.02536 0.000001000.00000 82 D5 0.15850 -0.09884 0.000001000.00000 83 D6 0.12109 -0.05967 0.000001000.00000 84 D7 -0.02372 0.02418 0.000001000.00000 85 D8 0.04020 0.03293 0.000001000.00000 86 D9 -0.07418 -0.01820 0.000001000.00000 87 D10 -0.01027 -0.00946 0.000001000.00000 88 D11 0.13310 -0.10881 0.000001000.00000 89 D12 -0.02419 0.02527 0.000001000.00000 90 D13 -0.06331 0.10981 0.000001000.00000 91 D14 -0.05370 0.10020 0.000001000.00000 92 D15 -0.04865 0.09405 0.000001000.00000 93 D16 0.08577 -0.01845 0.000001000.00000 94 D17 0.09538 -0.02806 0.000001000.00000 95 D18 0.10043 -0.03421 0.000001000.00000 96 D19 -0.02556 0.01412 0.000001000.00000 97 D20 -0.01596 0.00452 0.000001000.00000 98 D21 -0.01091 -0.00163 0.000001000.00000 99 D22 0.02309 0.03305 0.000001000.00000 100 D23 0.00204 0.01911 0.000001000.00000 101 D24 -0.00631 0.03439 0.000001000.00000 102 D25 0.05058 0.01893 0.000001000.00000 103 D26 0.02952 0.00499 0.000001000.00000 104 D27 0.02118 0.02027 0.000001000.00000 105 D28 0.05106 0.00811 0.000001000.00000 106 D29 0.03001 -0.00582 0.000001000.00000 107 D30 0.02167 0.00945 0.000001000.00000 108 D31 0.04299 -0.02461 0.000001000.00000 109 D32 -0.02181 -0.02906 0.000001000.00000 110 D33 -0.10318 0.13457 0.000001000.00000 111 D34 -0.16798 0.13013 0.000001000.00000 112 D35 -0.01772 0.03846 0.000001000.00000 113 D36 -0.08252 0.03401 0.000001000.00000 114 D37 0.12536 -0.13975 0.000001000.00000 115 D38 0.11985 -0.12736 0.000001000.00000 116 D39 0.13299 -0.14700 0.000001000.00000 117 D40 -0.01608 0.01994 0.000001000.00000 118 D41 -0.02159 0.03232 0.000001000.00000 119 D42 -0.00845 0.01269 0.000001000.00000 120 D43 0.04090 -0.01105 0.000001000.00000 121 D44 0.03538 0.00133 0.000001000.00000 122 D45 0.04853 -0.01830 0.000001000.00000 123 D46 0.05660 -0.02626 0.000001000.00000 124 D47 0.06431 0.00175 0.000001000.00000 125 D48 0.05396 -0.02363 0.000001000.00000 126 D49 0.03641 -0.02203 0.000001000.00000 127 D50 0.04412 0.00598 0.000001000.00000 128 D51 0.03377 -0.01940 0.000001000.00000 129 D52 0.03272 -0.02278 0.000001000.00000 130 D53 0.04042 0.00523 0.000001000.00000 131 D54 0.03007 -0.02016 0.000001000.00000 132 D55 0.21132 -0.14398 0.000001000.00000 133 D56 -0.05076 0.03170 0.000001000.00000 134 D57 -0.06197 0.04262 0.000001000.00000 135 D58 -0.06857 0.04482 0.000001000.00000 136 D59 -0.04414 0.02820 0.000001000.00000 137 D60 -0.05536 0.03912 0.000001000.00000 138 D61 -0.06195 0.04131 0.000001000.00000 139 D62 -0.03643 0.02045 0.000001000.00000 140 D63 -0.04765 0.03137 0.000001000.00000 141 D64 -0.05424 0.03356 0.000001000.00000 142 D65 0.03912 0.03461 0.000001000.00000 143 D66 0.03276 0.01486 0.000001000.00000 144 D67 -0.03702 -0.03473 0.000001000.00000 145 D68 -0.03942 -0.01070 0.000001000.00000 146 D69 -0.03749 -0.00794 0.000001000.00000 147 D70 -0.12404 0.08810 0.000001000.00000 148 D71 0.04082 -0.02825 0.000001000.00000 149 D72 0.05126 -0.12584 0.000001000.00000 150 D73 -0.03528 -0.02980 0.000001000.00000 151 D74 0.12957 -0.14614 0.000001000.00000 152 D75 -0.07311 0.01950 0.000001000.00000 153 D76 -0.15966 0.11554 0.000001000.00000 154 D77 0.00520 -0.00081 0.000001000.00000 155 D78 0.09053 -0.06769 0.000001000.00000 156 D79 0.22714 -0.21421 0.000001000.00000 157 D80 -0.04920 0.00581 0.000001000.00000 158 D81 -0.04209 0.02762 0.000001000.00000 159 D82 -0.02856 -0.01948 0.000001000.00000 160 D83 -0.02144 0.00233 0.000001000.00000 161 D84 -0.14817 0.09562 0.000001000.00000 162 D85 -0.14105 0.11744 0.000001000.00000 163 D86 0.07351 0.01086 0.000001000.00000 164 D87 0.07618 -0.01640 0.000001000.00000 165 D88 0.01958 0.02040 0.000001000.00000 166 D89 0.02225 -0.00686 0.000001000.00000 167 D90 0.17848 -0.08234 0.000001000.00000 168 D91 0.18115 -0.10961 0.000001000.00000 RFO step: Lambda0=1.021808010D-05 Lambda=-2.05558285D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01790689 RMS(Int)= 0.00052194 Iteration 2 RMS(Cart)= 0.00035556 RMS(Int)= 0.00035829 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00035829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63089 -0.00144 0.00000 -0.00352 -0.00354 2.62735 R2 2.66059 -0.00331 0.00000 -0.00858 -0.00864 2.65195 R3 2.05470 -0.00085 0.00000 -0.00025 -0.00025 2.05445 R4 2.05571 -0.00004 0.00000 -0.01030 -0.00936 2.04635 R5 2.87039 -0.00206 0.00000 -0.01193 -0.01184 2.85855 R6 4.31273 -0.00007 0.00000 -0.00837 -0.00789 4.30484 R7 2.63874 -0.00123 0.00000 -0.00912 -0.00916 2.62958 R8 2.05619 -0.00014 0.00000 -0.00146 -0.00146 2.05473 R9 2.86272 0.00122 0.00000 -0.00415 -0.00397 2.85875 R10 4.23244 -0.00187 0.00000 0.03609 0.03632 4.26876 R11 2.05491 -0.00054 0.00000 -0.00028 -0.00028 2.05463 R12 8.57180 -0.00058 0.00000 -0.03326 -0.03445 8.53735 R13 2.07499 -0.00011 0.00000 -0.00083 -0.00083 2.07416 R14 2.06694 0.00032 0.00000 0.00371 0.00371 2.07065 R15 2.94360 -0.00022 0.00000 -0.00557 -0.00511 2.93849 R16 2.07552 -0.00009 0.00000 -0.00026 -0.00026 2.07527 R17 2.06823 -0.00031 0.00000 0.00221 0.00221 2.07045 R18 2.62702 0.00285 0.00000 0.01495 0.01490 2.64193 R19 2.65616 -0.00104 0.00000 -0.00438 -0.00446 2.65170 R20 2.63450 0.00171 0.00000 -0.00329 -0.00247 2.63203 R21 2.04795 0.00021 0.00000 0.00596 0.00667 2.05463 R22 2.80518 -0.00007 0.00000 -0.00439 -0.00438 2.80081 R23 2.04666 -0.00101 0.00000 -0.00041 -0.00041 2.04625 R24 2.79547 0.00032 0.00000 -0.00610 -0.00607 2.78941 R25 2.27116 0.00071 0.00000 0.00034 0.00034 2.27150 R26 2.27101 -0.00018 0.00000 0.00010 0.00010 2.27112 A1 2.04826 0.00209 0.00000 0.01761 0.01759 2.06585 A2 2.10688 -0.00072 0.00000 -0.00437 -0.00445 2.10243 A3 2.10361 -0.00137 0.00000 -0.01568 -0.01562 2.08799 A4 2.07002 0.00208 0.00000 0.02168 0.02031 2.09033 A5 2.07913 -0.00210 0.00000 -0.04149 -0.04166 2.03748 A6 1.74723 -0.00203 0.00000 0.00180 0.00159 1.74882 A7 2.05821 -0.00023 0.00000 -0.00370 -0.00413 2.05408 A8 1.67716 0.00043 0.00000 0.03393 0.03414 1.71130 A9 1.65182 0.00220 0.00000 0.02150 0.02155 1.67337 A10 2.06192 0.00112 0.00000 0.01840 0.01852 2.08045 A11 2.11796 -0.00194 0.00000 -0.02860 -0.02890 2.08906 A12 1.75001 -0.00185 0.00000 -0.01742 -0.01730 1.73271 A13 2.02853 0.00057 0.00000 0.00716 0.00725 2.03578 A14 1.71281 0.00030 0.00000 0.01312 0.01292 1.72572 A15 1.61032 0.00219 0.00000 0.01182 0.01178 1.62210 A16 2.06450 0.00069 0.00000 0.01180 0.01174 2.07625 A17 2.09419 -0.00035 0.00000 -0.00808 -0.00817 2.08601 A18 2.08689 -0.00011 0.00000 0.00103 0.00104 2.08793 A19 0.73316 -0.00075 0.00000 -0.02653 -0.02631 0.70685 A20 1.87534 0.00054 0.00000 0.00469 0.00461 1.87996 A21 1.93062 -0.00016 0.00000 -0.00642 -0.00648 1.92415 A22 1.95237 -0.00010 0.00000 0.00928 0.00927 1.96164 A23 1.85176 -0.00037 0.00000 -0.00917 -0.00913 1.84263 A24 1.89735 0.00047 0.00000 0.00855 0.00835 1.90570 A25 1.95165 -0.00035 0.00000 -0.00708 -0.00697 1.94468 A26 1.95631 0.00109 0.00000 0.01489 0.01482 1.97113 A27 1.85605 -0.00032 0.00000 -0.00021 -0.00028 1.85577 A28 1.94356 -0.00042 0.00000 -0.00528 -0.00519 1.93838 A29 1.89453 0.00002 0.00000 -0.00173 -0.00164 1.89289 A30 1.95102 -0.00047 0.00000 -0.00489 -0.00498 1.94605 A31 1.85631 0.00006 0.00000 -0.00348 -0.00351 1.85280 A32 1.90737 -0.00007 0.00000 0.00084 0.00090 1.90827 A33 1.85586 0.00078 0.00000 0.01035 0.00989 1.86575 A34 1.62277 -0.00145 0.00000 -0.02842 -0.02813 1.59464 A35 1.75975 0.00019 0.00000 -0.01579 -0.01547 1.74428 A36 2.21757 -0.00026 0.00000 -0.03323 -0.03344 2.18414 A37 1.87724 -0.00142 0.00000 -0.00707 -0.00714 1.87010 A38 2.03523 0.00214 0.00000 0.06313 0.06282 2.09805 A39 1.87103 -0.00054 0.00000 0.00216 0.00225 1.87328 A40 1.60003 0.00001 0.00000 -0.00186 -0.00223 1.59780 A41 1.64120 0.00077 0.00000 -0.00673 -0.00646 1.63474 A42 2.23774 -0.00142 0.00000 -0.04545 -0.04541 2.19233 A43 1.87149 0.00127 0.00000 0.01319 0.01299 1.88447 A44 2.08180 0.00013 0.00000 0.03818 0.03825 2.12006 A45 0.60923 0.00146 0.00000 0.05157 0.05157 0.66080 A46 1.87861 0.00050 0.00000 -0.00165 -0.00167 1.87695 A47 2.13328 -0.00061 0.00000 -0.00516 -0.00519 2.12809 A48 2.27099 0.00013 0.00000 0.00705 0.00704 2.27803 A49 1.87907 -0.00030 0.00000 -0.00822 -0.00816 1.87090 A50 2.11662 0.00091 0.00000 0.00718 0.00714 2.12376 A51 2.28748 -0.00061 0.00000 0.00103 0.00100 2.28849 D1 -2.94212 -0.00002 0.00000 -0.02683 -0.02720 -2.96933 D2 0.61600 0.00067 0.00000 0.03529 0.03501 0.65101 D3 -1.14947 -0.00010 0.00000 0.02090 0.02103 -1.12844 D4 -0.03501 -0.00019 0.00000 -0.04040 -0.04076 -0.07577 D5 -2.76007 0.00049 0.00000 0.02172 0.02146 -2.73861 D6 1.75764 -0.00027 0.00000 0.00732 0.00748 1.76512 D7 0.08697 -0.00079 0.00000 -0.03532 -0.03554 0.05143 D8 2.93626 0.00007 0.00000 -0.01712 -0.01726 2.91900 D9 -2.82061 -0.00070 0.00000 -0.02337 -0.02363 -2.84424 D10 0.02869 0.00016 0.00000 -0.00516 -0.00535 0.02334 D11 1.99864 -0.00019 0.00000 0.06424 0.06553 2.06417 D12 -1.55449 -0.00132 0.00000 -0.00627 -0.00614 -1.56063 D13 -0.75650 0.00068 0.00000 -0.00995 -0.00952 -0.76602 D14 1.31127 0.00110 0.00000 -0.00394 -0.00338 1.30789 D15 -2.95681 0.00077 0.00000 -0.01090 -0.01034 -2.96715 D16 2.79883 0.00080 0.00000 0.04565 0.04530 2.84414 D17 -1.41658 0.00123 0.00000 0.05167 0.05144 -1.36514 D18 0.59852 0.00090 0.00000 0.04470 0.04448 0.64300 D19 1.06371 -0.00086 0.00000 -0.00440 -0.00502 1.05869 D20 3.13148 -0.00043 0.00000 0.00161 0.00112 3.13260 D21 -1.13661 -0.00076 0.00000 -0.00535 -0.00584 -1.14245 D22 0.88481 -0.00027 0.00000 -0.00768 -0.00777 0.87704 D23 -3.11090 -0.00198 0.00000 -0.05743 -0.05745 3.11483 D24 -1.02510 -0.00179 0.00000 -0.01972 -0.01969 -1.04479 D25 2.98858 0.00155 0.00000 0.02447 0.02367 3.01225 D26 -1.00713 -0.00016 0.00000 -0.02528 -0.02601 -1.03315 D27 1.07867 0.00003 0.00000 0.01243 0.01174 1.09042 D28 -1.22176 0.00175 0.00000 0.02941 0.02953 -1.19223 D29 1.06572 0.00004 0.00000 -0.02033 -0.02016 1.04556 D30 -3.13166 0.00023 0.00000 0.01737 0.01760 -3.11406 D31 2.93297 0.00077 0.00000 0.01723 0.01726 2.95023 D32 0.08242 -0.00004 0.00000 0.00068 0.00054 0.08296 D33 -0.62970 0.00027 0.00000 0.01117 0.01095 -0.61874 D34 2.80294 -0.00055 0.00000 -0.00538 -0.00577 2.79717 D35 1.09914 0.00116 0.00000 0.00613 0.00648 1.10562 D36 -1.75141 0.00035 0.00000 -0.01042 -0.01024 -1.76165 D37 -1.65291 -0.00034 0.00000 -0.00857 -0.00856 -1.66147 D38 2.61632 -0.00013 0.00000 0.00308 0.00311 2.61943 D39 0.42818 0.00052 0.00000 0.01032 0.01028 0.43846 D40 1.07521 -0.00070 0.00000 -0.01174 -0.01184 1.06337 D41 -0.93875 -0.00049 0.00000 -0.00009 -0.00017 -0.93891 D42 -3.12688 0.00017 0.00000 0.00715 0.00700 -3.11988 D43 2.82433 0.00082 0.00000 0.00990 0.00979 2.83412 D44 0.81037 0.00103 0.00000 0.02156 0.02146 0.83184 D45 -1.37776 0.00168 0.00000 0.02879 0.02863 -1.34913 D46 -1.08703 0.00090 0.00000 0.02040 0.02044 -1.06659 D47 2.92558 0.00156 0.00000 0.06545 0.06542 2.99100 D48 0.86934 -0.00032 0.00000 0.00984 0.00967 0.87901 D49 3.09009 0.00014 0.00000 0.00193 0.00200 3.09209 D50 0.81951 0.00080 0.00000 0.04698 0.04699 0.86650 D51 -1.23672 -0.00109 0.00000 -0.00864 -0.00876 -1.24548 D52 1.04983 -0.00087 0.00000 -0.00901 -0.00930 1.04053 D53 -1.22075 -0.00021 0.00000 0.03604 0.03569 -1.18506 D54 3.00620 -0.00210 0.00000 -0.01958 -0.02006 2.98614 D55 -1.63710 0.00056 0.00000 0.02586 0.02671 -1.61039 D56 0.22557 -0.00062 0.00000 -0.00350 -0.00357 0.22200 D57 -1.81928 -0.00088 0.00000 -0.01087 -0.01095 -1.83023 D58 2.42182 -0.00069 0.00000 -0.00270 -0.00280 2.41902 D59 2.29363 0.00030 0.00000 0.01335 0.01336 2.30699 D60 0.24878 0.00004 0.00000 0.00598 0.00598 0.25476 D61 -1.79331 0.00023 0.00000 0.01416 0.01413 -1.77918 D62 -1.95093 -0.00006 0.00000 0.00331 0.00327 -1.94766 D63 2.28741 -0.00032 0.00000 -0.00406 -0.00411 2.28330 D64 0.24532 -0.00013 0.00000 0.00411 0.00404 0.24936 D65 -0.14026 -0.00008 0.00000 -0.01759 -0.01742 -0.15768 D66 3.02534 -0.00080 0.00000 -0.02675 -0.02628 2.99907 D67 0.13536 0.00026 0.00000 0.01926 0.01900 0.15436 D68 -3.01147 0.00005 0.00000 0.01677 0.01654 -2.99493 D69 0.12005 -0.00066 0.00000 -0.01054 -0.01071 0.10934 D70 -1.73734 0.00060 0.00000 0.01528 0.01463 -1.72271 D71 1.86481 0.00046 0.00000 -0.01235 -0.01223 1.85258 D72 1.98415 -0.00210 0.00000 -0.05793 -0.05719 1.92696 D73 0.12676 -0.00083 0.00000 -0.03211 -0.03185 0.09491 D74 -2.55427 -0.00097 0.00000 -0.05974 -0.05871 -2.61298 D75 -1.75337 -0.00063 0.00000 0.00570 0.00546 -1.74791 D76 2.67244 0.00063 0.00000 0.03152 0.03079 2.70323 D77 -0.00860 0.00049 0.00000 0.00390 0.00394 -0.00466 D78 -0.73560 -0.00016 0.00000 0.01585 0.01540 -0.72019 D79 3.04765 -0.00064 0.00000 -0.02896 -0.02934 3.01831 D80 -1.84889 -0.00083 0.00000 0.00511 0.00520 -1.84369 D81 1.26614 -0.00005 0.00000 0.01501 0.01485 1.28099 D82 0.09104 -0.00036 0.00000 0.00765 0.00747 0.09852 D83 -3.07711 0.00042 0.00000 0.01754 0.01712 -3.05999 D84 2.70791 0.00015 0.00000 0.02913 0.03038 2.73829 D85 -0.46024 0.00093 0.00000 0.03902 0.04003 -0.42022 D86 1.83372 -0.00063 0.00000 -0.01219 -0.01200 1.82171 D87 -1.30194 -0.00039 0.00000 -0.00939 -0.00924 -1.31119 D88 -0.07578 -0.00056 0.00000 -0.01453 -0.01446 -0.09024 D89 3.07174 -0.00032 0.00000 -0.01174 -0.01170 3.06004 D90 -2.80547 -0.00017 0.00000 -0.01388 -0.01423 -2.81971 D91 0.34205 0.00007 0.00000 -0.01108 -0.01147 0.33058 Item Value Threshold Converged? Maximum Force 0.003306 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.099564 0.001800 NO RMS Displacement 0.017918 0.001200 NO Predicted change in Energy=-1.098659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309859 1.613098 0.276418 2 6 0 -0.963816 1.435266 -0.251931 3 6 0 0.761112 -0.691527 -0.254487 4 6 0 1.180412 0.512713 0.302566 5 1 0 0.702161 2.612998 0.444456 6 1 0 -1.596166 2.295719 -0.431907 7 1 0 1.485387 -1.489325 -0.400081 8 1 0 2.235666 0.669332 0.512446 9 6 0 -0.689679 -1.104837 -0.140933 10 1 0 -0.782047 -1.762948 0.732615 11 1 0 -0.977996 -1.717348 -1.002531 12 6 0 -1.640658 0.112980 0.033811 13 1 0 -1.965652 0.152669 1.082053 14 1 0 -2.551930 -0.000134 -0.563852 15 8 0 1.624529 2.000308 -2.619815 16 6 0 0.527126 -0.036658 -2.403709 17 6 0 -0.439827 0.965690 -2.418568 18 1 0 0.369737 -1.062896 -2.726511 19 1 0 -1.483781 0.830959 -2.672578 20 6 0 1.839379 0.618875 -2.615734 21 8 0 2.936065 0.145656 -2.750689 22 6 0 0.244833 2.255893 -2.631779 23 8 0 -0.190263 3.365427 -2.786716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390333 0.000000 3 C 2.407652 2.738364 0.000000 4 C 1.403351 2.399226 1.391515 0.000000 5 H 1.087170 2.155803 3.378148 2.158716 0.000000 6 H 2.144907 1.082883 3.809446 3.380524 2.480118 7 H 3.385933 3.817562 1.087314 2.143566 4.260955 8 H 2.157576 3.377516 2.148123 1.087262 2.476711 9 C 2.925821 2.557263 1.512784 2.512051 4.012754 10 H 3.577437 3.351260 2.122181 3.035592 4.629774 11 H 3.792909 3.240769 2.153225 3.366776 4.865039 12 C 2.472596 1.512681 2.549284 2.861896 3.450728 13 H 2.821321 2.104340 3.151865 3.261127 3.684695 14 H 3.390931 2.163279 3.398527 3.865756 4.293513 15 O 3.204131 3.553263 3.685952 3.309152 3.258207 16 C 3.154676 3.003268 2.258929 2.837695 3.894016 17 C 2.871257 2.278021 2.978569 3.199208 3.494949 18 H 4.022700 3.760682 2.530217 3.509280 4.865978 19 H 3.539133 2.548545 3.633824 4.006331 4.203559 20 C 3.419423 3.756589 2.907800 2.993657 3.825514 21 O 4.267754 4.807906 3.415015 3.541104 4.613791 22 C 2.979098 2.792479 3.821695 3.538978 3.130479 23 O 3.564206 3.278572 4.876082 4.422713 3.435556 6 7 8 9 10 6 H 0.000000 7 H 4.880936 0.000000 8 H 4.268473 2.460777 0.000000 9 C 3.531311 2.223939 3.483134 0.000000 10 H 4.300194 2.549338 3.882145 1.097601 0.000000 11 H 4.100299 2.546213 4.280073 1.095741 1.746771 12 C 2.232313 3.539463 3.945187 1.554983 2.178220 13 H 2.649765 4.099090 4.271120 2.169129 2.278731 14 H 2.490349 4.306326 4.952542 2.206175 2.814396 15 O 3.904751 4.138129 3.457751 4.598080 5.585023 16 C 3.719724 2.653871 3.452751 2.782405 3.811894 17 C 2.655732 3.715890 3.979564 3.088224 4.182407 18 H 4.517773 2.615109 4.119848 2.794519 3.712443 19 H 2.679320 4.400446 4.899468 3.284376 4.337755 20 C 4.402712 3.078788 3.153585 3.935982 4.874053 21 O 5.526358 3.209827 3.378291 4.639028 5.440637 22 C 2.868850 4.532782 4.045583 4.286273 5.340853 23 O 2.943801 5.663254 4.902910 5.218509 6.247889 11 12 13 14 15 11 H 0.000000 12 C 2.205273 0.000000 13 H 2.969499 1.098184 0.000000 14 H 2.370344 1.095634 1.753874 0.000000 15 O 4.817646 4.611419 5.477864 5.066711 0.000000 16 C 2.655826 3.265453 4.289560 3.587060 2.323838 17 C 3.081149 2.860642 3.904291 2.972165 2.317865 18 H 2.284032 3.611614 4.629990 3.787176 3.311964 19 H 3.088486 2.804398 3.845716 2.505671 3.321408 20 C 3.999746 4.403031 5.326278 4.886409 1.398047 21 O 4.674048 5.357323 6.222282 5.909451 2.275300 22 C 4.465021 3.905449 4.806490 4.145826 1.403220 23 O 5.444120 4.542844 5.333028 4.673928 2.277032 16 17 18 19 20 16 C 0.000000 17 C 1.392810 0.000000 18 H 1.087262 2.205762 0.000000 19 H 2.206535 1.082827 2.650496 0.000000 20 C 1.482122 2.313858 2.236174 3.330406 0.000000 21 O 2.440619 3.489902 2.836763 4.473342 1.202027 22 C 2.321098 1.476091 3.322490 2.240583 2.285315 23 O 3.497931 2.440605 4.463997 2.847761 3.419390 21 22 23 21 O 0.000000 22 C 3.421983 0.000000 23 O 4.488001 1.201823 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903380 -0.600048 1.489562 2 6 0 1.254595 -1.340850 0.366669 3 6 0 1.336581 1.391690 0.208116 4 6 0 0.977019 0.799376 1.414844 5 1 0 0.368105 -1.066990 2.312594 6 1 0 1.056209 -2.405097 0.341056 7 1 0 1.222545 2.466540 0.090020 8 1 0 0.516179 1.402414 2.193376 9 6 0 2.352698 0.715123 -0.685348 10 1 0 3.335154 1.151588 -0.463975 11 1 0 2.153817 0.955679 -1.735694 12 6 0 2.412838 -0.821713 -0.456237 13 1 0 3.323567 -1.053084 0.112136 14 1 0 2.498034 -1.365872 -1.403361 15 8 0 -2.053504 -0.044040 0.387680 16 6 0 -0.404002 0.714783 -1.062683 17 6 0 -0.375221 -0.677621 -1.080122 18 1 0 -0.089857 1.357544 -1.881407 19 1 0 0.037758 -1.289861 -1.872033 20 6 0 -1.530987 1.117672 -0.188457 21 8 0 -1.976559 2.206163 0.059578 22 6 0 -1.470133 -1.166623 -0.219372 23 8 0 -1.865202 -2.280072 0.000924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223893 0.8551651 0.6517817 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6599495306 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= 215 RedAO= T EigKep= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000596 -0.000283 0.005066 Ang= 0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.682213926 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 0.002009812 0.002210937 -0.001591730 2 6 0.001839632 -0.004242761 0.003166889 3 6 -0.001542464 0.000035588 -0.001952865 4 6 0.002986151 0.001893098 -0.000342767 5 1 0.000172945 -0.000339330 -0.000004862 6 1 -0.001474187 0.002164034 -0.000192977 7 1 0.000268569 0.000199420 0.000102987 8 1 -0.000267273 0.000121916 0.000192194 9 6 -0.001473992 -0.001861327 -0.000489228 10 1 -0.000206313 0.000150693 0.000258542 11 1 -0.000401576 -0.000221428 0.000473944 12 6 -0.003175584 -0.001279857 -0.000602372 13 1 -0.001231272 0.000442815 -0.000414752 14 1 0.000800137 -0.000879397 -0.000182971 15 8 -0.000418064 0.000022428 0.000009456 16 6 0.000812746 -0.002167052 -0.003245992 17 6 -0.002167018 -0.000272657 0.003119503 18 1 0.001949228 0.002509736 0.003073195 19 1 0.000423290 0.002107031 -0.000021293 20 6 0.000545171 -0.001573866 0.000647580 21 8 -0.000253404 0.000578013 -0.000332175 22 6 0.000672552 0.000692210 -0.001453676 23 8 0.000130913 -0.000290246 -0.000216632 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242761 RMS 0.001486460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003359024 RMS 0.000733737 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01655 0.00268 0.00651 0.00993 0.01163 Eigenvalues --- 0.01208 0.01489 0.01584 0.01787 0.01803 Eigenvalues --- 0.02406 0.02721 0.02987 0.03045 0.03346 Eigenvalues --- 0.03526 0.03901 0.03941 0.04168 0.04571 Eigenvalues --- 0.04839 0.04931 0.05343 0.06327 0.08149 Eigenvalues --- 0.08302 0.08380 0.08658 0.09231 0.11168 Eigenvalues --- 0.11209 0.11487 0.11889 0.13133 0.14823 Eigenvalues --- 0.15604 0.18192 0.19100 0.21902 0.22642 Eigenvalues --- 0.24175 0.24858 0.25391 0.27404 0.28520 Eigenvalues --- 0.29490 0.30311 0.31480 0.31731 0.32887 Eigenvalues --- 0.33051 0.33375 0.34064 0.35857 0.35884 Eigenvalues --- 0.36053 0.36523 0.45778 0.48859 0.52689 Eigenvalues --- 0.58439 0.93167 0.941921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D55 D39 1 0.57142 0.46191 -0.20159 -0.14476 -0.13907 D2 D74 D11 R12 D37 1 -0.13743 -0.13594 -0.13240 0.13132 -0.13012 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04928 -0.07693 -0.00056 -0.01655 2 R2 -0.03901 0.11942 -0.00051 0.00268 3 R3 -0.00043 0.00201 -0.00033 0.00651 4 R4 0.00183 -0.00805 0.00026 0.00993 5 R5 0.02061 -0.01532 0.00004 0.01163 6 R6 -0.38335 0.46191 0.00032 0.01208 7 R7 0.05587 -0.07612 0.00050 0.01489 8 R8 0.00238 -0.00026 0.00063 0.01584 9 R9 0.02002 -0.01370 -0.00010 0.01787 10 R10 -0.46491 0.57142 -0.00093 0.01803 11 R11 -0.00047 0.00077 -0.00006 0.02406 12 R12 -0.07096 0.13132 0.00021 0.02721 13 R13 -0.00158 0.00042 0.00157 0.02987 14 R14 0.00035 0.00249 0.00076 0.03045 15 R15 0.00272 0.01540 -0.00069 0.03346 16 R16 -0.00182 0.00052 0.00010 0.03526 17 R17 0.00040 0.00294 -0.00132 0.03901 18 R18 0.00609 0.00168 0.00000 0.03941 19 R19 0.00163 0.00044 0.00183 0.04168 20 R20 0.06281 -0.07537 -0.00016 0.04571 21 R21 0.00896 -0.01022 0.00167 0.04839 22 R22 0.01673 -0.00082 -0.00268 0.04931 23 R23 0.00593 -0.00749 -0.00003 0.05343 24 R24 0.01422 0.00451 0.00034 0.06327 25 R25 -0.00188 0.00040 -0.00027 0.08149 26 R26 -0.00179 0.00109 0.00008 0.08302 27 A1 -0.01358 0.02414 0.00000 0.08380 28 A2 0.00432 0.00171 0.00010 0.08658 29 A3 0.02088 -0.01722 -0.00085 0.09231 30 A4 -0.01017 0.01912 -0.00108 0.11168 31 A5 -0.03128 0.03684 0.00084 0.11209 32 A6 0.02385 -0.08817 0.00061 0.11487 33 A7 -0.01946 0.00702 0.00169 0.11889 34 A8 0.07879 -0.04718 -0.00039 0.13133 35 A9 0.02516 0.00349 0.00092 0.14823 36 A10 -0.00556 0.02586 -0.00062 0.15604 37 A11 -0.03779 0.02154 0.00112 0.18192 38 A12 0.05244 -0.08522 0.00115 0.19100 39 A13 -0.01135 0.00963 0.00134 0.21902 40 A14 0.02375 -0.01484 0.00032 0.22642 41 A15 0.05404 -0.03583 0.00133 0.24175 42 A16 -0.00844 0.01135 0.00020 0.24858 43 A17 0.01587 -0.01875 0.00088 0.25391 44 A18 0.00691 0.00669 -0.00022 0.27404 45 A19 -0.06149 0.05902 0.00197 0.28520 46 A20 0.00384 -0.01366 -0.00177 0.29490 47 A21 -0.00393 -0.01028 -0.00119 0.30311 48 A22 -0.00807 0.03253 0.00060 0.31480 49 A23 0.00683 0.00170 -0.00041 0.31731 50 A24 0.00505 -0.01590 -0.00092 0.32887 51 A25 -0.00238 0.00279 -0.00047 0.33051 52 A26 -0.00883 0.01165 0.00069 0.33375 53 A27 0.00858 -0.00643 -0.00399 0.34064 54 A28 -0.00718 -0.00327 -0.00054 0.35857 55 A29 0.00697 -0.00990 -0.00058 0.35884 56 A30 -0.00233 0.00581 -0.00158 0.36053 57 A31 0.00469 0.00050 0.00199 0.36523 58 A32 0.01528 -0.01124 -0.00021 0.45778 59 A33 0.00778 -0.01983 0.00253 0.48859 60 A34 0.08190 -0.07169 0.00038 0.52689 61 A35 0.03613 -0.02374 0.00383 0.58439 62 A36 -0.03160 0.01466 -0.00016 0.93167 63 A37 -0.01485 0.01437 -0.00045 0.94192 64 A38 -0.02353 0.03600 0.000001000.00000 65 A39 0.03188 -0.00465 0.000001000.00000 66 A40 0.06342 -0.07015 0.000001000.00000 67 A41 0.05905 -0.02426 0.000001000.00000 68 A42 -0.04073 0.01842 0.000001000.00000 69 A43 -0.00103 0.00765 0.000001000.00000 70 A44 -0.02694 0.02010 0.000001000.00000 71 A45 -0.00411 0.05080 0.000001000.00000 72 A46 0.00737 -0.00201 0.000001000.00000 73 A47 -0.00072 0.00272 0.000001000.00000 74 A48 -0.00658 -0.00046 0.000001000.00000 75 A49 0.00081 0.00033 0.000001000.00000 76 A50 0.00414 0.00223 0.000001000.00000 77 A51 -0.00496 -0.00236 0.000001000.00000 78 D1 -0.04182 0.00345 0.000001000.00000 79 D2 0.09798 -0.13743 0.000001000.00000 80 D3 0.06477 -0.10341 0.000001000.00000 81 D4 0.01371 0.04012 0.000001000.00000 82 D5 0.15351 -0.10075 0.000001000.00000 83 D6 0.12029 -0.06674 0.000001000.00000 84 D7 -0.01554 0.03451 0.000001000.00000 85 D8 0.04379 0.03270 0.000001000.00000 86 D9 -0.06823 -0.00455 0.000001000.00000 87 D10 -0.00890 -0.00636 0.000001000.00000 88 D11 0.12423 -0.13240 0.000001000.00000 89 D12 -0.02001 0.01782 0.000001000.00000 90 D13 -0.06039 0.10083 0.000001000.00000 91 D14 -0.05133 0.09118 0.000001000.00000 92 D15 -0.04456 0.08652 0.000001000.00000 93 D16 0.07372 -0.04022 0.000001000.00000 94 D17 0.08278 -0.04988 0.000001000.00000 95 D18 0.08955 -0.05454 0.000001000.00000 96 D19 -0.02674 0.01056 0.000001000.00000 97 D20 -0.01768 0.00091 0.000001000.00000 98 D21 -0.01091 -0.00375 0.000001000.00000 99 D22 0.02411 0.02969 0.000001000.00000 100 D23 0.01541 0.01901 0.000001000.00000 101 D24 -0.00162 0.03103 0.000001000.00000 102 D25 0.04393 0.01077 0.000001000.00000 103 D26 0.03523 0.00009 0.000001000.00000 104 D27 0.01820 0.01211 0.000001000.00000 105 D28 0.04490 0.00949 0.000001000.00000 106 D29 0.03620 -0.00120 0.000001000.00000 107 D30 0.01917 0.01083 0.000001000.00000 108 D31 0.03937 -0.03202 0.000001000.00000 109 D32 -0.02145 -0.02615 0.000001000.00000 110 D33 -0.10566 0.11871 0.000001000.00000 111 D34 -0.16648 0.12457 0.000001000.00000 112 D35 -0.01995 0.03060 0.000001000.00000 113 D36 -0.08077 0.03646 0.000001000.00000 114 D37 0.12645 -0.13012 0.000001000.00000 115 D38 0.11828 -0.11922 0.000001000.00000 116 D39 0.13035 -0.13907 0.000001000.00000 117 D40 -0.01337 0.02064 0.000001000.00000 118 D41 -0.02154 0.03153 0.000001000.00000 119 D42 -0.00947 0.01169 0.000001000.00000 120 D43 0.03993 -0.01336 0.000001000.00000 121 D44 0.03175 -0.00246 0.000001000.00000 122 D45 0.04382 -0.02230 0.000001000.00000 123 D46 0.05126 -0.02395 0.000001000.00000 124 D47 0.05040 -0.00576 0.000001000.00000 125 D48 0.05176 -0.02378 0.000001000.00000 126 D49 0.03534 -0.02263 0.000001000.00000 127 D50 0.03448 -0.00445 0.000001000.00000 128 D51 0.03584 -0.02246 0.000001000.00000 129 D52 0.03266 -0.02313 0.000001000.00000 130 D53 0.03180 -0.00495 0.000001000.00000 131 D54 0.03315 -0.02296 0.000001000.00000 132 D55 0.20126 -0.14476 0.000001000.00000 133 D56 -0.04986 0.03531 0.000001000.00000 134 D57 -0.05977 0.04276 0.000001000.00000 135 D58 -0.06838 0.04484 0.000001000.00000 136 D59 -0.04677 0.02812 0.000001000.00000 137 D60 -0.05668 0.03557 0.000001000.00000 138 D61 -0.06529 0.03765 0.000001000.00000 139 D62 -0.03674 0.02214 0.000001000.00000 140 D63 -0.04665 0.02959 0.000001000.00000 141 D64 -0.05526 0.03167 0.000001000.00000 142 D65 0.04182 0.05063 0.000001000.00000 143 D66 0.03698 0.03501 0.000001000.00000 144 D67 -0.03974 -0.05250 0.000001000.00000 145 D68 -0.04075 -0.02816 0.000001000.00000 146 D69 -0.03554 -0.00678 0.000001000.00000 147 D70 -0.12544 0.08112 0.000001000.00000 148 D71 0.04217 -0.03277 0.000001000.00000 149 D72 0.06311 -0.10995 0.000001000.00000 150 D73 -0.02679 -0.02205 0.000001000.00000 151 D74 0.14083 -0.13594 0.000001000.00000 152 D75 -0.07327 0.02218 0.000001000.00000 153 D76 -0.16317 0.11008 0.000001000.00000 154 D77 0.00445 -0.00381 0.000001000.00000 155 D78 0.08013 -0.06070 0.000001000.00000 156 D79 0.23094 -0.20159 0.000001000.00000 157 D80 -0.04789 -0.00025 0.000001000.00000 158 D81 -0.04239 0.01722 0.000001000.00000 159 D82 -0.02955 -0.02693 0.000001000.00000 160 D83 -0.02405 -0.00946 0.000001000.00000 161 D84 -0.16100 0.09003 0.000001000.00000 162 D85 -0.15550 0.10751 0.000001000.00000 163 D86 0.07756 0.02052 0.000001000.00000 164 D87 0.07864 -0.00700 0.000001000.00000 165 D88 0.02206 0.03298 0.000001000.00000 166 D89 0.02314 0.00547 0.000001000.00000 167 D90 0.18583 -0.07491 0.000001000.00000 168 D91 0.18691 -0.10243 0.000001000.00000 RFO step: Lambda0=1.902540283D-05 Lambda=-8.61721442D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01394023 RMS(Int)= 0.00028078 Iteration 2 RMS(Cart)= 0.00021235 RMS(Int)= 0.00019270 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62735 0.00163 0.00000 0.00425 0.00416 2.63151 R2 2.65195 -0.00033 0.00000 -0.00305 -0.00310 2.64885 R3 2.05445 -0.00025 0.00000 -0.00031 -0.00031 2.05414 R4 2.04635 0.00266 0.00000 0.00472 0.00468 2.05103 R5 2.85855 0.00266 0.00000 0.00164 0.00170 2.86026 R6 4.30484 -0.00048 0.00000 -0.03562 -0.03528 4.26956 R7 2.62958 0.00221 0.00000 0.00412 0.00416 2.63374 R8 2.05473 0.00001 0.00000 0.00049 0.00049 2.05522 R9 2.85875 0.00304 0.00000 0.00689 0.00687 2.86562 R10 4.26876 -0.00147 0.00000 0.01778 0.01770 4.28646 R11 2.05463 -0.00020 0.00000 -0.00053 -0.00053 2.05410 R12 8.53735 0.00004 0.00000 -0.00300 -0.00316 8.53420 R13 2.07416 0.00014 0.00000 0.00007 0.00007 2.07423 R14 2.07065 -0.00015 0.00000 -0.00131 -0.00131 2.06934 R15 2.93849 0.00035 0.00000 -0.00375 -0.00369 2.93480 R16 2.07527 -0.00002 0.00000 0.00031 0.00031 2.07558 R17 2.07045 -0.00047 0.00000 -0.00255 -0.00255 2.06790 R18 2.64193 0.00014 0.00000 0.00364 0.00347 2.64540 R19 2.65170 -0.00025 0.00000 -0.00646 -0.00652 2.64518 R20 2.63203 0.00160 0.00000 0.00079 0.00095 2.63298 R21 2.05463 -0.00336 0.00000 -0.00850 -0.00841 2.04622 R22 2.80081 -0.00026 0.00000 -0.00522 -0.00519 2.79562 R23 2.04625 -0.00066 0.00000 0.00083 0.00083 2.04707 R24 2.78941 0.00069 0.00000 0.00502 0.00507 2.79448 R25 2.27150 -0.00042 0.00000 -0.00080 -0.00080 2.27070 R26 2.27112 -0.00029 0.00000 -0.00040 -0.00040 2.27071 A1 2.06585 -0.00033 0.00000 -0.00201 -0.00219 2.06365 A2 2.10243 0.00045 0.00000 -0.00121 -0.00113 2.10131 A3 2.08799 -0.00006 0.00000 0.00208 0.00217 2.09016 A4 2.09033 -0.00041 0.00000 -0.00520 -0.00521 2.08513 A5 2.03748 0.00175 0.00000 0.02420 0.02407 2.06154 A6 1.74882 -0.00061 0.00000 -0.01133 -0.01118 1.73764 A7 2.05408 -0.00106 0.00000 -0.01590 -0.01578 2.03830 A8 1.71130 -0.00006 0.00000 0.01282 0.01282 1.72411 A9 1.67337 0.00008 0.00000 -0.00847 -0.00838 1.66499 A10 2.08045 -0.00068 0.00000 -0.00675 -0.00685 2.07360 A11 2.08906 0.00109 0.00000 0.01931 0.01910 2.10816 A12 1.73271 -0.00036 0.00000 -0.01490 -0.01475 1.71796 A13 2.03578 -0.00033 0.00000 -0.00386 -0.00382 2.03195 A14 1.72572 -0.00022 0.00000 0.00726 0.00719 1.73291 A15 1.62210 0.00042 0.00000 -0.01245 -0.01230 1.60980 A16 2.07625 -0.00057 0.00000 -0.00379 -0.00387 2.07237 A17 2.08601 0.00018 0.00000 0.00480 0.00480 2.09081 A18 2.08793 0.00048 0.00000 0.00224 0.00224 2.09017 A19 0.70685 -0.00050 0.00000 -0.01614 -0.01611 0.69074 A20 1.87996 0.00046 0.00000 0.00414 0.00421 1.88417 A21 1.92415 0.00012 0.00000 -0.00315 -0.00309 1.92106 A22 1.96164 -0.00026 0.00000 0.00060 0.00039 1.96203 A23 1.84263 -0.00012 0.00000 -0.00061 -0.00064 1.84199 A24 1.90570 -0.00030 0.00000 -0.00033 -0.00032 1.90538 A25 1.94468 0.00011 0.00000 -0.00052 -0.00042 1.94426 A26 1.97113 -0.00088 0.00000 -0.00451 -0.00459 1.96654 A27 1.85577 -0.00023 0.00000 -0.00498 -0.00496 1.85081 A28 1.93838 0.00110 0.00000 0.00553 0.00556 1.94394 A29 1.89289 0.00065 0.00000 0.00459 0.00455 1.89745 A30 1.94605 -0.00030 0.00000 -0.00046 -0.00039 1.94566 A31 1.85280 -0.00031 0.00000 -0.00011 -0.00012 1.85268 A32 1.90827 0.00052 0.00000 -0.00155 -0.00168 1.90659 A33 1.86575 -0.00035 0.00000 -0.01443 -0.01437 1.85137 A34 1.59464 -0.00075 0.00000 -0.02653 -0.02634 1.56830 A35 1.74428 0.00067 0.00000 0.00123 0.00123 1.74552 A36 2.18414 0.00062 0.00000 0.02289 0.02268 2.20681 A37 1.87010 0.00018 0.00000 0.00438 0.00433 1.87443 A38 2.09805 -0.00054 0.00000 -0.00527 -0.00595 2.09210 A39 1.87328 -0.00003 0.00000 0.01309 0.01284 1.88612 A40 1.59780 -0.00067 0.00000 0.01074 0.01091 1.60871 A41 1.63474 0.00136 0.00000 0.02579 0.02594 1.66068 A42 2.19233 0.00092 0.00000 0.00890 0.00822 2.20055 A43 1.88447 -0.00057 0.00000 -0.00637 -0.00674 1.87773 A44 2.12006 -0.00061 0.00000 -0.02531 -0.02567 2.09438 A45 0.66080 0.00037 0.00000 0.00737 0.00734 0.66814 A46 1.87695 -0.00011 0.00000 -0.00130 -0.00129 1.87565 A47 2.12809 -0.00046 0.00000 -0.00252 -0.00253 2.12556 A48 2.27803 0.00058 0.00000 0.00390 0.00389 2.28192 A49 1.87090 -0.00001 0.00000 0.00195 0.00196 1.87286 A50 2.12376 -0.00003 0.00000 0.00212 0.00208 2.12585 A51 2.28849 0.00004 0.00000 -0.00416 -0.00418 2.28430 D1 -2.96933 0.00000 0.00000 -0.01621 -0.01625 -2.98558 D2 0.65101 -0.00035 0.00000 -0.01890 -0.01899 0.63202 D3 -1.12844 -0.00061 0.00000 -0.00987 -0.00979 -1.13823 D4 -0.07577 0.00024 0.00000 -0.02103 -0.02107 -0.09684 D5 -2.73861 -0.00011 0.00000 -0.02373 -0.02381 -2.76242 D6 1.76512 -0.00037 0.00000 -0.01470 -0.01461 1.75051 D7 0.05143 0.00003 0.00000 -0.00848 -0.00848 0.04295 D8 2.91900 0.00049 0.00000 0.00504 0.00503 2.92403 D9 -2.84424 -0.00028 0.00000 -0.00322 -0.00322 -2.84746 D10 0.02334 0.00017 0.00000 0.01030 0.01029 0.03363 D11 2.06417 -0.00113 0.00000 0.00217 0.00228 2.06645 D12 -1.56063 -0.00002 0.00000 0.01567 0.01565 -1.54497 D13 -0.76602 0.00062 0.00000 0.02598 0.02604 -0.73998 D14 1.30789 0.00077 0.00000 0.02584 0.02585 1.33374 D15 -2.96715 0.00082 0.00000 0.02569 0.02571 -2.94145 D16 2.84414 0.00012 0.00000 0.02063 0.02078 2.86492 D17 -1.36514 0.00027 0.00000 0.02049 0.02059 -1.34455 D18 0.64300 0.00032 0.00000 0.02034 0.02045 0.66345 D19 1.05869 0.00038 0.00000 0.01412 0.01410 1.07279 D20 3.13260 0.00053 0.00000 0.01397 0.01391 -3.13668 D21 -1.14245 0.00058 0.00000 0.01383 0.01376 -1.12868 D22 0.87704 0.00088 0.00000 0.01567 0.01576 0.89281 D23 3.11483 0.00159 0.00000 0.03348 0.03330 -3.13505 D24 -1.04479 0.00101 0.00000 0.01088 0.01084 -1.03395 D25 3.01225 0.00026 0.00000 0.01088 0.01093 3.02318 D26 -1.03315 0.00097 0.00000 0.02869 0.02847 -1.00468 D27 1.09042 0.00039 0.00000 0.00609 0.00600 1.09642 D28 -1.19223 -0.00083 0.00000 -0.00482 -0.00470 -1.19693 D29 1.04556 -0.00012 0.00000 0.01299 0.01283 1.05840 D30 -3.11406 -0.00070 0.00000 -0.00961 -0.00963 -3.12369 D31 2.95023 0.00025 0.00000 0.01108 0.01105 2.96129 D32 0.08296 -0.00015 0.00000 -0.00287 -0.00286 0.08010 D33 -0.61874 0.00040 0.00000 0.03273 0.03277 -0.58598 D34 2.79717 -0.00001 0.00000 0.01878 0.01885 2.81603 D35 1.10562 0.00096 0.00000 0.01396 0.01382 1.11944 D36 -1.76165 0.00055 0.00000 0.00002 -0.00009 -1.76174 D37 -1.66147 0.00008 0.00000 -0.02451 -0.02459 -1.68606 D38 2.61943 -0.00010 0.00000 -0.02444 -0.02455 2.59488 D39 0.43846 -0.00015 0.00000 -0.02181 -0.02194 0.41652 D40 1.06337 0.00012 0.00000 -0.00428 -0.00427 1.05910 D41 -0.93891 -0.00006 0.00000 -0.00421 -0.00423 -0.94315 D42 -3.11988 -0.00010 0.00000 -0.00158 -0.00162 -3.12150 D43 2.83412 0.00005 0.00000 -0.00318 -0.00311 2.83101 D44 0.83184 -0.00013 0.00000 -0.00311 -0.00307 0.82877 D45 -1.34913 -0.00018 0.00000 -0.00047 -0.00046 -1.34959 D46 -1.06659 -0.00077 0.00000 -0.00343 -0.00342 -1.07001 D47 2.99100 -0.00104 0.00000 -0.01366 -0.01412 2.97688 D48 0.87901 -0.00041 0.00000 -0.00262 -0.00262 0.87639 D49 3.09209 0.00011 0.00000 0.00581 0.00594 3.09803 D50 0.86650 -0.00016 0.00000 -0.00441 -0.00477 0.86173 D51 -1.24548 0.00047 0.00000 0.00663 0.00673 -1.23876 D52 1.04053 0.00039 0.00000 0.01128 0.01138 1.05191 D53 -1.18506 0.00011 0.00000 0.00106 0.00068 -1.18438 D54 2.98614 0.00075 0.00000 0.01209 0.01217 2.99831 D55 -1.61039 -0.00090 0.00000 -0.02954 -0.02937 -1.63976 D56 0.22200 -0.00067 0.00000 -0.00771 -0.00773 0.21426 D57 -1.83023 -0.00028 0.00000 -0.00183 -0.00180 -1.83203 D58 2.41902 -0.00013 0.00000 -0.00422 -0.00421 2.41481 D59 2.30699 -0.00046 0.00000 -0.00236 -0.00241 2.30457 D60 0.25476 -0.00007 0.00000 0.00352 0.00352 0.25828 D61 -1.77918 0.00008 0.00000 0.00113 0.00111 -1.77807 D62 -1.94766 -0.00072 0.00000 -0.00360 -0.00363 -1.95129 D63 2.28330 -0.00033 0.00000 0.00227 0.00230 2.28561 D64 0.24936 -0.00018 0.00000 -0.00012 -0.00011 0.24926 D65 -0.15768 0.00017 0.00000 -0.00842 -0.00833 -0.16601 D66 2.99907 -0.00020 0.00000 -0.01343 -0.01348 2.98558 D67 0.15436 0.00017 0.00000 0.02497 0.02493 0.17929 D68 -2.99493 0.00011 0.00000 0.01507 0.01475 -2.98018 D69 0.10934 -0.00005 0.00000 -0.00733 -0.00738 0.10196 D70 -1.72271 0.00040 0.00000 -0.03702 -0.03728 -1.75999 D71 1.85258 0.00124 0.00000 0.02408 0.02402 1.87660 D72 1.92696 -0.00101 0.00000 -0.04264 -0.04309 1.88387 D73 0.09491 -0.00056 0.00000 -0.07233 -0.07298 0.02192 D74 -2.61298 0.00027 0.00000 -0.01122 -0.01169 -2.62467 D75 -1.74791 -0.00074 0.00000 -0.00457 -0.00459 -1.75250 D76 2.70323 -0.00029 0.00000 -0.03426 -0.03449 2.66874 D77 -0.00466 0.00055 0.00000 0.02685 0.02681 0.02214 D78 -0.72019 0.00022 0.00000 0.00170 0.00241 -0.71778 D79 3.01831 -0.00035 0.00000 -0.04514 -0.04469 2.97362 D80 -1.84369 -0.00045 0.00000 0.00162 0.00147 -1.84222 D81 1.28099 -0.00005 0.00000 0.00713 0.00717 1.28815 D82 0.09852 -0.00050 0.00000 -0.01228 -0.01239 0.08613 D83 -3.05999 -0.00011 0.00000 -0.00677 -0.00670 -3.06669 D84 2.73829 0.00017 0.00000 0.03363 0.03328 2.77157 D85 -0.42022 0.00056 0.00000 0.03914 0.03897 -0.38125 D86 1.82171 -0.00007 0.00000 -0.01043 -0.01064 1.81107 D87 -1.31119 0.00000 0.00000 0.00071 0.00075 -1.31044 D88 -0.09024 -0.00043 0.00000 -0.03270 -0.03262 -0.12287 D89 3.06004 -0.00036 0.00000 -0.02156 -0.02123 3.03881 D90 -2.81971 -0.00009 0.00000 0.01542 0.01452 -2.80519 D91 0.33058 -0.00002 0.00000 0.02657 0.02591 0.35649 Item Value Threshold Converged? Maximum Force 0.003359 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.062691 0.001800 NO RMS Displacement 0.013917 0.001200 NO Predicted change in Energy=-4.377242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319027 1.617261 0.272827 2 6 0 -0.961906 1.427817 -0.239502 3 6 0 0.762111 -0.690491 -0.240775 4 6 0 1.192993 0.521607 0.295512 5 1 0 0.708096 2.620954 0.423858 6 1 0 -1.604254 2.287345 -0.402616 7 1 0 1.487049 -1.489159 -0.380103 8 1 0 2.250001 0.677896 0.495116 9 6 0 -0.692340 -1.108603 -0.144435 10 1 0 -0.796653 -1.773083 0.722971 11 1 0 -0.967237 -1.715408 -1.013544 12 6 0 -1.647294 0.104405 0.024610 13 1 0 -1.988038 0.141952 1.068091 14 1 0 -2.548476 -0.006985 -0.586059 15 8 0 1.624870 1.998455 -2.619689 16 6 0 0.522431 -0.033080 -2.398443 17 6 0 -0.442100 0.972374 -2.390558 18 1 0 0.374110 -1.064350 -2.693337 19 1 0 -1.484720 0.858405 -2.661508 20 6 0 1.834489 0.614354 -2.617276 21 8 0 2.928562 0.139643 -2.763919 22 6 0 0.249195 2.256591 -2.634837 23 8 0 -0.185467 3.364010 -2.803840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392537 0.000000 3 C 2.405375 2.731202 0.000000 4 C 1.401709 2.398133 1.393716 0.000000 5 H 1.087006 2.156972 3.377917 2.158437 0.000000 6 H 2.145751 1.085360 3.807018 3.380799 2.478168 7 H 3.382372 3.811285 1.087574 2.141520 4.259830 8 H 2.158814 3.379111 2.151241 1.086984 2.481536 9 C 2.937228 2.552475 1.516419 2.530932 4.024148 10 H 3.597473 3.346554 2.128511 3.067086 4.654170 11 H 3.796829 3.237133 2.153665 3.374086 4.865891 12 C 2.493344 1.513582 2.550984 2.883517 3.469910 13 H 2.851584 2.101475 3.157438 3.295448 3.718820 14 H 3.405648 2.167018 3.397998 3.880099 4.304795 15 O 3.196433 3.561226 3.692426 3.296361 3.239007 16 C 3.146535 2.999750 2.268296 2.831029 3.878627 17 C 2.844084 2.259352 2.972678 3.176742 3.458570 18 H 3.999025 3.743947 2.511050 3.481242 4.838380 19 H 3.526995 2.542377 3.647914 4.003442 4.175465 20 C 3.413963 3.759701 2.915540 2.984033 3.813620 21 O 4.267886 4.813295 3.427664 3.538108 4.609695 22 C 2.977941 2.809139 3.831437 3.533818 3.114317 23 O 3.573727 3.305682 4.889395 4.425538 3.430543 6 7 8 9 10 6 H 0.000000 7 H 4.880435 0.000000 8 H 4.272181 2.458502 0.000000 9 C 3.525721 2.224881 3.501139 0.000000 10 H 4.290250 2.551996 3.916800 1.097638 0.000000 11 H 4.098909 2.544790 4.284225 1.095049 1.745827 12 C 2.224770 3.539398 3.967263 1.553030 2.176295 13 H 2.629255 4.102928 4.310048 2.170931 2.281636 14 H 2.487802 4.304036 4.966225 2.203143 2.810969 15 O 3.927610 4.147071 3.440447 4.598930 5.591212 16 C 3.726995 2.669149 3.444223 2.777224 3.809308 17 C 2.651729 3.717889 3.957429 3.072159 4.166211 18 H 4.516103 2.601951 4.089086 2.763363 3.680238 19 H 2.675585 4.421231 4.893363 3.291299 4.341989 20 C 4.419114 3.090377 3.140649 3.932988 4.876476 21 O 5.543897 3.227001 3.372161 4.640123 5.449234 22 C 2.901557 4.543870 4.036349 4.291052 5.348547 23 O 2.989656 5.676712 4.902022 5.228157 6.261124 11 12 13 14 15 11 H 0.000000 12 C 2.202716 0.000000 13 H 2.970694 1.098348 0.000000 14 H 2.366805 1.094283 1.752851 0.000000 15 O 4.805361 4.613762 5.486295 5.057100 0.000000 16 C 2.639561 3.255426 4.283684 3.565935 2.321950 17 C 3.065307 2.835296 3.878374 2.941460 2.318989 18 H 2.246061 3.583196 4.602526 3.755017 3.309169 19 H 3.099691 2.794669 3.830998 2.487562 3.312253 20 C 3.981132 4.400275 5.330742 4.870553 1.399885 21 O 4.656423 5.358692 6.233559 5.895975 2.274993 22 C 4.459268 3.911679 4.815453 4.141043 1.399767 23 O 5.442132 4.556544 5.350025 4.676107 2.275076 16 17 18 19 20 16 C 0.000000 17 C 1.393313 0.000000 18 H 1.082811 2.214976 0.000000 19 H 2.211923 1.083264 2.674556 0.000000 20 C 1.479376 2.315693 2.226329 3.328463 0.000000 21 O 2.439850 3.492019 2.824855 4.472601 1.201603 22 C 2.318002 1.478774 3.323805 2.227577 2.282632 23 O 3.493663 2.440611 4.464942 2.826017 3.416962 21 22 23 21 O 0.000000 22 C 3.417183 0.000000 23 O 4.482779 1.201610 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891104 -0.598256 1.496317 2 6 0 1.263093 -1.336744 0.375862 3 6 0 1.348277 1.388677 0.220025 4 6 0 0.961214 0.799748 1.422435 5 1 0 0.341311 -1.068760 2.307450 6 1 0 1.080409 -2.406447 0.356643 7 1 0 1.241166 2.464854 0.105183 8 1 0 0.492276 1.405560 2.193554 9 6 0 2.355881 0.710172 -0.687659 10 1 0 3.343482 1.141310 -0.478920 11 1 0 2.144011 0.955129 -1.733718 12 6 0 2.412729 -0.825867 -0.465727 13 1 0 3.327797 -1.067822 0.091479 14 1 0 2.482765 -1.365538 -1.415097 15 8 0 -2.053123 -0.038683 0.384747 16 6 0 -0.396236 0.708426 -1.060247 17 6 0 -0.356372 -0.684315 -1.058132 18 1 0 -0.061739 1.360240 -1.857574 19 1 0 0.034007 -1.312590 -1.849546 20 6 0 -1.524777 1.119929 -0.196757 21 8 0 -1.974980 2.208629 0.039674 22 6 0 -1.476684 -1.162083 -0.219436 23 8 0 -1.883754 -2.272953 -0.009364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241891 0.8538234 0.6514778 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.7401269359 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= 215 RedAO= T EigKep= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000835 0.001550 0.001108 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.682609932 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 -0.000528561 0.000993500 -0.001224010 2 6 0.000576848 -0.001352246 0.000179510 3 6 -0.000258317 0.000909190 -0.001788866 4 6 0.000209789 -0.001442097 0.000142127 5 1 -0.000278626 -0.000273397 0.000505286 6 1 -0.000080325 0.001423776 -0.000369514 7 1 0.000059918 0.000083525 -0.000144610 8 1 -0.000212628 -0.000138354 0.000048238 9 6 0.000338249 -0.000955410 0.001158431 10 1 0.000324841 0.000049761 0.000297692 11 1 -0.000400173 -0.000538991 0.000363034 12 6 -0.000040778 -0.000297991 0.001989951 13 1 -0.001230634 -0.000151146 -0.000246627 14 1 0.000313172 -0.000072213 -0.000718779 15 8 0.000582595 -0.000067530 -0.000809415 16 6 0.001356150 -0.001050585 -0.000579265 17 6 -0.002211890 0.001522184 -0.001460037 18 1 0.000362503 0.000600837 0.000984493 19 1 0.000451151 0.000476465 0.000975867 20 6 0.000358335 -0.000043791 0.000261623 21 8 0.000233298 -0.000078905 -0.000115945 22 6 0.000126139 0.000268050 0.001062582 23 8 -0.000051055 0.000135367 -0.000511766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211890 RMS 0.000775755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001725917 RMS 0.000381648 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01655 0.00196 0.00828 0.01012 0.01109 Eigenvalues --- 0.01237 0.01490 0.01641 0.01732 0.01814 Eigenvalues --- 0.02397 0.02882 0.02984 0.03035 0.03373 Eigenvalues --- 0.03514 0.03790 0.03934 0.04251 0.04597 Eigenvalues --- 0.04825 0.05026 0.05348 0.06342 0.08147 Eigenvalues --- 0.08305 0.08390 0.08674 0.09255 0.11173 Eigenvalues --- 0.11268 0.11487 0.11897 0.13202 0.14843 Eigenvalues --- 0.15660 0.18251 0.19156 0.21923 0.22663 Eigenvalues --- 0.24234 0.24846 0.25378 0.27425 0.28533 Eigenvalues --- 0.29491 0.30329 0.31480 0.31734 0.32889 Eigenvalues --- 0.33053 0.33398 0.34080 0.35858 0.35884 Eigenvalues --- 0.36056 0.36537 0.45813 0.48876 0.52801 Eigenvalues --- 0.58522 0.93166 0.941941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D39 D2 1 0.56984 0.46554 -0.19728 -0.14322 -0.14098 D55 D74 D37 R12 D11 1 -0.13934 -0.13582 -0.13191 0.13133 -0.13023 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04792 -0.07689 -0.00004 -0.01655 2 R2 -0.03824 0.11882 -0.00060 0.00196 3 R3 -0.00036 0.00215 -0.00051 0.00828 4 R4 0.00079 -0.00946 -0.00019 0.01012 5 R5 0.01998 -0.01604 -0.00036 0.01109 6 R6 -0.37452 0.46554 -0.00028 0.01237 7 R7 0.05430 -0.07437 0.00002 0.01490 8 R8 0.00225 -0.00021 0.00052 0.01641 9 R9 0.01825 -0.01303 0.00041 0.01732 10 R10 -0.46621 0.56984 0.00016 0.01814 11 R11 -0.00035 0.00085 -0.00023 0.02397 12 R12 -0.06739 0.13133 -0.00076 0.02882 13 R13 -0.00158 0.00035 -0.00001 0.02984 14 R14 0.00064 0.00227 0.00019 0.03035 15 R15 0.00338 0.01477 0.00030 0.03373 16 R16 -0.00187 0.00055 0.00030 0.03514 17 R17 0.00095 0.00271 -0.00099 0.03790 18 R18 0.00455 0.00197 -0.00041 0.03934 19 R19 0.00315 -0.00035 -0.00048 0.04251 20 R20 0.06285 -0.07703 0.00041 0.04597 21 R21 0.00943 -0.00859 0.00011 0.04825 22 R22 0.01715 -0.00028 0.00058 0.05026 23 R23 0.00569 -0.00717 0.00007 0.05348 24 R24 0.01371 0.00371 0.00014 0.06342 25 R25 -0.00168 0.00025 0.00029 0.08147 26 R26 -0.00168 0.00107 -0.00075 0.08305 27 A1 -0.01186 0.02227 0.00042 0.08390 28 A2 0.00412 0.00258 0.00085 0.08674 29 A3 0.01973 -0.01579 0.00033 0.09255 30 A4 -0.00925 0.02021 -0.00036 0.11173 31 A5 -0.03522 0.03755 -0.00037 0.11268 32 A6 0.02442 -0.08714 -0.00008 0.11487 33 A7 -0.01521 0.00386 -0.00011 0.11897 34 A8 0.07632 -0.04560 0.00013 0.13202 35 A9 0.02692 0.00204 -0.00013 0.14843 36 A10 -0.00284 0.02431 -0.00069 0.15660 37 A11 -0.03985 0.02099 -0.00032 0.18251 38 A12 0.05414 -0.08363 -0.00114 0.19156 39 A13 -0.00998 0.00873 0.00126 0.21923 40 A14 0.02203 -0.01499 0.00030 0.22663 41 A15 0.05568 -0.03707 0.00041 0.24234 42 A16 -0.00683 0.01011 -0.00007 0.24846 43 A17 0.01413 -0.01796 0.00038 0.25378 44 A18 0.00557 0.00719 -0.00056 0.27425 45 A19 -0.05750 0.05847 0.00084 0.28533 46 A20 0.00239 -0.01325 -0.00036 0.29491 47 A21 -0.00324 -0.00964 -0.00034 0.30329 48 A22 -0.00728 0.03105 0.00023 0.31480 49 A23 0.00704 0.00174 0.00031 0.31734 50 A24 0.00525 -0.01738 -0.00039 0.32889 51 A25 -0.00294 0.00473 -0.00044 0.33053 52 A26 -0.00728 0.01071 0.00103 0.33398 53 A27 0.00971 -0.00772 -0.00136 0.34080 54 A28 -0.00871 -0.00194 -0.00021 0.35858 55 A29 0.00606 -0.01145 -0.00019 0.35884 56 A30 -0.00258 0.00770 -0.00088 0.36056 57 A31 0.00470 0.00085 0.00025 0.36537 58 A32 0.01577 -0.01095 0.00244 0.45813 59 A33 0.01069 -0.01988 0.00014 0.48876 60 A34 0.08704 -0.06945 0.00012 0.52801 61 A35 0.03481 -0.02408 0.00166 0.58522 62 A36 -0.03527 0.01227 0.00003 0.93166 63 A37 -0.01405 0.01267 0.00046 0.94194 64 A38 -0.01858 0.03395 0.000001000.00000 65 A39 0.02970 -0.00576 0.000001000.00000 66 A40 0.06151 -0.06882 0.000001000.00000 67 A41 0.05271 -0.02588 0.000001000.00000 68 A42 -0.04563 0.01981 0.000001000.00000 69 A43 -0.00156 0.01008 0.000001000.00000 70 A44 -0.02463 0.02249 0.000001000.00000 71 A45 -0.00817 0.05270 0.000001000.00000 72 A46 0.00711 -0.00133 0.000001000.00000 73 A47 0.00006 0.00226 0.000001000.00000 74 A48 -0.00713 -0.00077 0.000001000.00000 75 A49 0.00182 -0.00024 0.000001000.00000 76 A50 0.00290 0.00266 0.000001000.00000 77 A51 -0.00470 -0.00199 0.000001000.00000 78 D1 -0.03730 -0.00026 0.000001000.00000 79 D2 0.10215 -0.14098 0.000001000.00000 80 D3 0.06643 -0.10340 0.000001000.00000 81 D4 0.01852 0.03752 0.000001000.00000 82 D5 0.15798 -0.10320 0.000001000.00000 83 D6 0.12225 -0.06562 0.000001000.00000 84 D7 -0.01352 0.03577 0.000001000.00000 85 D8 0.04233 0.03405 0.000001000.00000 86 D9 -0.06669 -0.00446 0.000001000.00000 87 D10 -0.01084 -0.00618 0.000001000.00000 88 D11 0.12313 -0.13023 0.000001000.00000 89 D12 -0.01987 0.01756 0.000001000.00000 90 D13 -0.06622 0.10177 0.000001000.00000 91 D14 -0.05673 0.08890 0.000001000.00000 92 D15 -0.05001 0.08455 0.000001000.00000 93 D16 0.06768 -0.03932 0.000001000.00000 94 D17 0.07718 -0.05219 0.000001000.00000 95 D18 0.08389 -0.05654 0.000001000.00000 96 D19 -0.03060 0.01075 0.000001000.00000 97 D20 -0.02111 -0.00213 0.000001000.00000 98 D21 -0.01440 -0.00647 0.000001000.00000 99 D22 0.02114 0.02937 0.000001000.00000 100 D23 0.00819 0.01820 0.000001000.00000 101 D24 -0.00376 0.02967 0.000001000.00000 102 D25 0.04097 0.01211 0.000001000.00000 103 D26 0.02803 0.00095 0.000001000.00000 104 D27 0.01608 0.01241 0.000001000.00000 105 D28 0.04590 0.00788 0.000001000.00000 106 D29 0.03295 -0.00329 0.000001000.00000 107 D30 0.02100 0.00818 0.000001000.00000 108 D31 0.03649 -0.03217 0.000001000.00000 109 D32 -0.02064 -0.02662 0.000001000.00000 110 D33 -0.11234 0.12038 0.000001000.00000 111 D34 -0.16947 0.12594 0.000001000.00000 112 D35 -0.02181 0.02926 0.000001000.00000 113 D36 -0.07894 0.03482 0.000001000.00000 114 D37 0.13133 -0.13191 0.000001000.00000 115 D38 0.12335 -0.12161 0.000001000.00000 116 D39 0.13497 -0.14322 0.000001000.00000 117 D40 -0.01230 0.02055 0.000001000.00000 118 D41 -0.02028 0.03085 0.000001000.00000 119 D42 -0.00866 0.00924 0.000001000.00000 120 D43 0.03977 -0.01418 0.000001000.00000 121 D44 0.03179 -0.00388 0.000001000.00000 122 D45 0.04341 -0.02550 0.000001000.00000 123 D46 0.05119 -0.02439 0.000001000.00000 124 D47 0.05463 -0.00771 0.000001000.00000 125 D48 0.05242 -0.02582 0.000001000.00000 126 D49 0.03297 -0.02233 0.000001000.00000 127 D50 0.03640 -0.00564 0.000001000.00000 128 D51 0.03419 -0.02376 0.000001000.00000 129 D52 0.02898 -0.02177 0.000001000.00000 130 D53 0.03241 -0.00508 0.000001000.00000 131 D54 0.03020 -0.02319 0.000001000.00000 132 D55 0.20729 -0.13934 0.000001000.00000 133 D56 -0.04710 0.03659 0.000001000.00000 134 D57 -0.05868 0.04713 0.000001000.00000 135 D58 -0.06662 0.04865 0.000001000.00000 136 D59 -0.04519 0.02801 0.000001000.00000 137 D60 -0.05677 0.03855 0.000001000.00000 138 D61 -0.06472 0.04007 0.000001000.00000 139 D62 -0.03511 0.02233 0.000001000.00000 140 D63 -0.04669 0.03287 0.000001000.00000 141 D64 -0.05463 0.03438 0.000001000.00000 142 D65 0.04340 0.05080 0.000001000.00000 143 D66 0.03975 0.03547 0.000001000.00000 144 D67 -0.04476 -0.05298 0.000001000.00000 145 D68 -0.04360 -0.03051 0.000001000.00000 146 D69 -0.03408 -0.00597 0.000001000.00000 147 D70 -0.11758 0.08133 0.000001000.00000 148 D71 0.03607 -0.03325 0.000001000.00000 149 D72 0.07383 -0.10854 0.000001000.00000 150 D73 -0.00968 -0.02124 0.000001000.00000 151 D74 0.14398 -0.13582 0.000001000.00000 152 D75 -0.07191 0.02417 0.000001000.00000 153 D76 -0.15542 0.11147 0.000001000.00000 154 D77 -0.00176 -0.00311 0.000001000.00000 155 D78 0.07559 -0.05605 0.000001000.00000 156 D79 0.23729 -0.19728 0.000001000.00000 157 D80 -0.04770 -0.00006 0.000001000.00000 158 D81 -0.04354 0.01716 0.000001000.00000 159 D82 -0.02638 -0.02753 0.000001000.00000 160 D83 -0.02222 -0.01031 0.000001000.00000 161 D84 -0.16646 0.08803 0.000001000.00000 162 D85 -0.16230 0.10526 0.000001000.00000 163 D86 0.08051 0.01889 0.000001000.00000 164 D87 0.07910 -0.00643 0.000001000.00000 165 D88 0.02936 0.03254 0.000001000.00000 166 D89 0.02794 0.00721 0.000001000.00000 167 D90 0.17954 -0.07315 0.000001000.00000 168 D91 0.17812 -0.09847 0.000001000.00000 RFO step: Lambda0=9.064756933D-08 Lambda=-3.80556872D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02036968 RMS(Int)= 0.00029689 Iteration 2 RMS(Cart)= 0.00030748 RMS(Int)= 0.00015567 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63151 -0.00070 0.00000 0.00315 0.00305 2.63457 R2 2.64885 0.00071 0.00000 0.00896 0.00886 2.65771 R3 2.05414 -0.00028 0.00000 -0.00038 -0.00038 2.05376 R4 2.05103 0.00108 0.00000 0.01427 0.01429 2.06533 R5 2.86026 0.00145 0.00000 0.00502 0.00517 2.86543 R6 4.26956 0.00003 0.00000 -0.05707 -0.05690 4.21265 R7 2.63374 -0.00083 0.00000 -0.01248 -0.01249 2.62125 R8 2.05522 -0.00001 0.00000 -0.00021 -0.00021 2.05501 R9 2.86562 0.00046 0.00000 -0.00684 -0.00684 2.85877 R10 4.28646 -0.00001 0.00000 0.05380 0.05378 4.34023 R11 2.05410 -0.00022 0.00000 -0.00010 -0.00010 2.05400 R12 8.53420 0.00023 0.00000 -0.04368 -0.04383 8.49037 R13 2.07423 0.00018 0.00000 0.00070 0.00070 2.07493 R14 2.06934 0.00010 0.00000 0.00120 0.00120 2.07055 R15 2.93480 0.00070 0.00000 0.00736 0.00756 2.94237 R16 2.07558 0.00014 0.00000 -0.00065 -0.00065 2.07492 R17 2.06790 0.00015 0.00000 0.00038 0.00038 2.06828 R18 2.64540 0.00013 0.00000 0.00572 0.00562 2.65102 R19 2.64518 0.00072 0.00000 -0.00603 -0.00608 2.63910 R20 2.63298 0.00173 0.00000 0.00987 0.00994 2.64291 R21 2.04622 -0.00085 0.00000 -0.00492 -0.00483 2.04139 R22 2.79562 0.00046 0.00000 -0.00900 -0.00897 2.78665 R23 2.04707 -0.00073 0.00000 0.00020 0.00020 2.04727 R24 2.79448 0.00051 0.00000 0.00968 0.00970 2.80418 R25 2.27070 0.00026 0.00000 0.00074 0.00074 2.27144 R26 2.27071 0.00021 0.00000 -0.00015 -0.00015 2.27057 A1 2.06365 -0.00002 0.00000 0.00675 0.00651 2.07016 A2 2.10131 0.00000 0.00000 -0.00390 -0.00396 2.09735 A3 2.09016 0.00004 0.00000 -0.00869 -0.00869 2.08147 A4 2.08513 0.00013 0.00000 -0.01312 -0.01312 2.07201 A5 2.06154 -0.00027 0.00000 -0.01871 -0.01881 2.04274 A6 1.73764 -0.00021 0.00000 0.00825 0.00841 1.74605 A7 2.03830 0.00007 0.00000 0.02830 0.02841 2.06671 A8 1.72411 -0.00045 0.00000 -0.01708 -0.01719 1.70692 A9 1.66499 0.00081 0.00000 0.01744 0.01740 1.68239 A10 2.07360 0.00009 0.00000 0.00883 0.00876 2.08235 A11 2.10816 -0.00009 0.00000 -0.00914 -0.00925 2.09891 A12 1.71796 -0.00038 0.00000 -0.01209 -0.01197 1.70599 A13 2.03195 -0.00018 0.00000 0.00362 0.00378 2.03573 A14 1.73291 -0.00018 0.00000 -0.00275 -0.00272 1.73019 A15 1.60980 0.00102 0.00000 0.00625 0.00608 1.61588 A16 2.07237 0.00025 0.00000 0.00260 0.00254 2.07492 A17 2.09081 -0.00010 0.00000 -0.00490 -0.00490 2.08590 A18 2.09017 -0.00014 0.00000 0.00295 0.00301 2.09318 A19 0.69074 -0.00005 0.00000 0.00149 0.00150 0.69224 A20 1.88417 0.00003 0.00000 -0.00223 -0.00221 1.88197 A21 1.92106 0.00012 0.00000 -0.00593 -0.00588 1.91518 A22 1.96203 -0.00015 0.00000 0.00918 0.00897 1.97100 A23 1.84199 -0.00013 0.00000 -0.00159 -0.00162 1.84037 A24 1.90538 0.00031 0.00000 0.00584 0.00582 1.91120 A25 1.94426 -0.00017 0.00000 -0.00572 -0.00557 1.93869 A26 1.96654 -0.00018 0.00000 -0.00013 -0.00017 1.96637 A27 1.85081 0.00012 0.00000 0.00923 0.00918 1.85999 A28 1.94394 0.00013 0.00000 -0.00427 -0.00429 1.93965 A29 1.89745 0.00035 0.00000 0.00719 0.00713 1.90458 A30 1.94566 -0.00021 0.00000 -0.00921 -0.00922 1.93644 A31 1.85268 -0.00018 0.00000 -0.00149 -0.00145 1.85123 A32 1.90659 0.00026 0.00000 -0.00250 -0.00267 1.90392 A33 1.85137 0.00003 0.00000 -0.00838 -0.00843 1.84295 A34 1.56830 -0.00050 0.00000 -0.02583 -0.02557 1.54273 A35 1.74552 0.00049 0.00000 -0.01231 -0.01232 1.73320 A36 2.20681 0.00010 0.00000 0.01750 0.01702 2.22383 A37 1.87443 0.00001 0.00000 0.00490 0.00484 1.87927 A38 2.09210 -0.00008 0.00000 0.00102 0.00026 2.09236 A39 1.88612 -0.00033 0.00000 0.01402 0.01375 1.89987 A40 1.60871 -0.00040 0.00000 0.01302 0.01312 1.62183 A41 1.66068 0.00071 0.00000 0.01562 0.01583 1.67652 A42 2.20055 0.00031 0.00000 0.00093 0.00037 2.20093 A43 1.87773 -0.00036 0.00000 -0.01042 -0.01057 1.86716 A44 2.09438 0.00011 0.00000 -0.01219 -0.01252 2.08186 A45 0.66814 0.00028 0.00000 0.00701 0.00668 0.67482 A46 1.87565 0.00005 0.00000 -0.00021 -0.00024 1.87542 A47 2.12556 -0.00005 0.00000 -0.00349 -0.00349 2.12207 A48 2.28192 0.00000 0.00000 0.00375 0.00376 2.28568 A49 1.87286 0.00010 0.00000 0.00288 0.00279 1.87566 A50 2.12585 -0.00010 0.00000 0.00264 0.00264 2.12849 A51 2.28430 0.00000 0.00000 -0.00529 -0.00528 2.27902 D1 -2.98558 0.00028 0.00000 0.03171 0.03180 -2.95378 D2 0.63202 0.00040 0.00000 0.03203 0.03188 0.66390 D3 -1.13823 -0.00036 0.00000 0.01212 0.01223 -1.12600 D4 -0.09684 0.00039 0.00000 0.00467 0.00470 -0.09214 D5 -2.76242 0.00052 0.00000 0.00500 0.00477 -2.75765 D6 1.75051 -0.00024 0.00000 -0.01492 -0.01488 1.73563 D7 0.04295 -0.00006 0.00000 -0.03718 -0.03726 0.00569 D8 2.92403 -0.00006 0.00000 -0.03392 -0.03402 2.89001 D9 -2.84746 -0.00017 0.00000 -0.01101 -0.01108 -2.85854 D10 0.03363 -0.00017 0.00000 -0.00775 -0.00785 0.02578 D11 2.06645 -0.00056 0.00000 -0.01059 -0.01048 2.05597 D12 -1.54497 -0.00078 0.00000 -0.02325 -0.02328 -1.56825 D13 -0.73998 -0.00016 0.00000 0.00259 0.00267 -0.73731 D14 1.33374 0.00024 0.00000 0.01715 0.01720 1.35094 D15 -2.94145 0.00016 0.00000 0.01848 0.01851 -2.92294 D16 2.86492 -0.00006 0.00000 0.01375 0.01396 2.87888 D17 -1.34455 0.00034 0.00000 0.02831 0.02849 -1.31606 D18 0.66345 0.00026 0.00000 0.02964 0.02981 0.69325 D19 1.07279 0.00000 0.00000 0.01786 0.01770 1.09048 D20 -3.13668 0.00041 0.00000 0.03242 0.03223 -3.10446 D21 -1.12868 0.00033 0.00000 0.03375 0.03354 -1.09514 D22 0.89281 0.00014 0.00000 0.00823 0.00840 0.90121 D23 -3.13505 0.00020 0.00000 0.01956 0.01957 -3.11549 D24 -1.03395 0.00033 0.00000 0.01042 0.01045 -1.02350 D25 3.02318 0.00009 0.00000 -0.00827 -0.00809 3.01509 D26 -1.00468 0.00014 0.00000 0.00306 0.00307 -1.00161 D27 1.09642 0.00027 0.00000 -0.00608 -0.00604 1.09037 D28 -1.19693 0.00026 0.00000 0.02157 0.02165 -1.17528 D29 1.05840 0.00031 0.00000 0.03289 0.03281 1.09120 D30 -3.12369 0.00045 0.00000 0.02376 0.02369 -3.10000 D31 2.96129 -0.00011 0.00000 -0.00072 -0.00082 2.96047 D32 0.08010 -0.00011 0.00000 -0.00278 -0.00286 0.07724 D33 -0.58598 -0.00064 0.00000 0.00943 0.00937 -0.57661 D34 2.81603 -0.00064 0.00000 0.00737 0.00732 2.82335 D35 1.11944 0.00031 0.00000 0.00722 0.00714 1.12659 D36 -1.76174 0.00031 0.00000 0.00516 0.00510 -1.75664 D37 -1.68606 0.00029 0.00000 0.00965 0.00966 -1.67640 D38 2.59488 0.00036 0.00000 0.01588 0.01585 2.61073 D39 0.41652 0.00061 0.00000 0.02111 0.02104 0.43757 D40 1.05910 -0.00017 0.00000 0.02081 0.02080 1.07990 D41 -0.94315 -0.00010 0.00000 0.02704 0.02699 -0.91616 D42 -3.12150 0.00015 0.00000 0.03228 0.03218 -3.08932 D43 2.83101 0.00012 0.00000 0.02145 0.02143 2.85244 D44 0.82877 0.00019 0.00000 0.02768 0.02761 0.85638 D45 -1.34959 0.00044 0.00000 0.03292 0.03281 -1.31678 D46 -1.07001 -0.00003 0.00000 0.01848 0.01838 -1.05163 D47 2.97688 0.00005 0.00000 0.01113 0.01101 2.98789 D48 0.87639 0.00018 0.00000 0.01658 0.01655 0.89294 D49 3.09803 0.00003 0.00000 0.01336 0.01324 3.11126 D50 0.86173 0.00010 0.00000 0.00601 0.00587 0.86760 D51 -1.23876 0.00024 0.00000 0.01145 0.01141 -1.22735 D52 1.05191 0.00003 0.00000 0.00873 0.00849 1.06040 D53 -1.18438 0.00011 0.00000 0.00139 0.00112 -1.18326 D54 2.99831 0.00024 0.00000 0.00683 0.00666 3.00497 D55 -1.63976 -0.00043 0.00000 -0.05155 -0.05162 -1.69138 D56 0.21426 -0.00029 0.00000 -0.02032 -0.02037 0.19389 D57 -1.83203 -0.00055 0.00000 -0.03629 -0.03632 -1.86834 D58 2.41481 -0.00043 0.00000 -0.03355 -0.03355 2.38126 D59 2.30457 -0.00013 0.00000 -0.01333 -0.01338 2.29119 D60 0.25828 -0.00040 0.00000 -0.02931 -0.02933 0.22895 D61 -1.77807 -0.00028 0.00000 -0.02657 -0.02656 -1.80463 D62 -1.95129 -0.00020 0.00000 -0.01504 -0.01508 -1.96637 D63 2.28561 -0.00046 0.00000 -0.03102 -0.03103 2.25458 D64 0.24926 -0.00034 0.00000 -0.02828 -0.02826 0.22100 D65 -0.16601 0.00030 0.00000 -0.02036 -0.02028 -0.18629 D66 2.98558 0.00006 0.00000 -0.02504 -0.02504 2.96055 D67 0.17929 -0.00031 0.00000 0.02962 0.02959 0.20888 D68 -2.98018 0.00005 0.00000 0.04179 0.04170 -2.93848 D69 0.10196 0.00000 0.00000 -0.01942 -0.01953 0.08243 D70 -1.75999 0.00066 0.00000 -0.04965 -0.04965 -1.80964 D71 1.87660 0.00052 0.00000 -0.00056 -0.00067 1.87593 D72 1.88387 -0.00060 0.00000 -0.05251 -0.05291 1.83096 D73 0.02192 0.00006 0.00000 -0.08274 -0.08303 -0.06111 D74 -2.62467 -0.00008 0.00000 -0.03365 -0.03405 -2.65872 D75 -1.75250 -0.00057 0.00000 -0.00412 -0.00419 -1.75669 D76 2.66874 0.00009 0.00000 -0.03436 -0.03431 2.63442 D77 0.02214 -0.00005 0.00000 0.01473 0.01466 0.03681 D78 -0.71778 0.00012 0.00000 0.01937 0.01994 -0.69784 D79 2.97362 0.00005 0.00000 -0.03617 -0.03594 2.93768 D80 -1.84222 -0.00039 0.00000 0.01508 0.01507 -1.82714 D81 1.28815 -0.00012 0.00000 0.02027 0.02038 1.30853 D82 0.08613 -0.00016 0.00000 0.00250 0.00241 0.08854 D83 -3.06669 0.00011 0.00000 0.00769 0.00772 -3.05897 D84 2.77157 -0.00008 0.00000 0.05255 0.05229 2.82386 D85 -0.38125 0.00020 0.00000 0.05774 0.05760 -0.32365 D86 1.81107 0.00009 0.00000 -0.00903 -0.00930 1.80177 D87 -1.31044 -0.00032 0.00000 -0.02284 -0.02295 -1.33339 D88 -0.12287 0.00026 0.00000 -0.02762 -0.02754 -0.15041 D89 3.03881 -0.00015 0.00000 -0.04142 -0.04119 2.99762 D90 -2.80519 0.00005 0.00000 0.01354 0.01317 -2.79202 D91 0.35649 -0.00035 0.00000 -0.00027 -0.00048 0.35601 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.086577 0.001800 NO RMS Displacement 0.020338 0.001200 NO Predicted change in Energy=-2.040954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303534 1.605223 0.278019 2 6 0 -0.971958 1.421622 -0.254027 3 6 0 0.769885 -0.698624 -0.233330 4 6 0 1.191729 0.514841 0.289757 5 1 0 0.692088 2.608527 0.431486 6 1 0 -1.599335 2.299286 -0.428916 7 1 0 1.495681 -1.494119 -0.384927 8 1 0 2.248673 0.687162 0.475739 9 6 0 -0.679626 -1.115910 -0.117796 10 1 0 -0.773368 -1.765278 0.762632 11 1 0 -0.953328 -1.743146 -0.973477 12 6 0 -1.649779 0.093792 0.022829 13 1 0 -2.019448 0.140275 1.055686 14 1 0 -2.533375 -0.037631 -0.609538 15 8 0 1.634830 1.998329 -2.596122 16 6 0 0.509554 -0.022472 -2.412808 17 6 0 -0.449147 0.995236 -2.378733 18 1 0 0.358959 -1.057259 -2.683897 19 1 0 -1.487532 0.904219 -2.673964 20 6 0 1.825190 0.608751 -2.625394 21 8 0 2.912761 0.125713 -2.794677 22 6 0 0.265705 2.272381 -2.623423 23 8 0 -0.157243 3.380992 -2.812577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394153 0.000000 3 C 2.405550 2.744065 0.000000 4 C 1.406400 2.408214 1.387108 0.000000 5 H 1.086805 2.155857 3.374208 2.157139 0.000000 6 H 2.145319 1.092923 3.826084 3.389804 2.467092 7 H 3.386241 3.822031 1.087462 2.140912 4.259576 8 H 2.159976 3.382966 2.147090 1.086929 2.473168 9 C 2.920246 2.557946 1.512798 2.515436 4.006837 10 H 3.571393 3.351025 2.123987 3.046992 4.624650 11 H 3.789132 3.245568 2.146696 3.360883 4.859873 12 C 2.482938 1.516320 2.558967 2.884909 3.460525 13 H 2.854309 2.110553 3.185230 3.322439 3.719451 14 H 3.396289 2.166525 3.389685 3.871738 4.299941 15 O 3.191797 3.551527 3.688424 3.274962 3.229166 16 C 3.151569 2.990088 2.296753 2.838648 3.878850 17 C 2.827887 2.229240 2.992984 3.169241 3.435470 18 H 3.983068 3.717589 2.510529 3.465202 4.822300 19 H 3.523284 2.527769 3.690763 4.014187 4.159234 20 C 3.426106 3.756086 2.923160 2.984660 3.824596 21 O 4.294005 4.819266 3.439760 3.553464 4.637227 22 C 2.977398 2.805288 3.846246 3.526058 3.102784 23 O 3.594086 3.324013 4.914809 4.433850 3.441222 6 7 8 9 10 6 H 0.000000 7 H 4.896016 0.000000 8 H 4.269018 2.462870 0.000000 9 C 3.550524 2.224042 3.489740 0.000000 10 H 4.315402 2.557147 3.902499 1.098007 0.000000 11 H 4.129785 2.531017 4.273106 1.095686 1.745551 12 C 2.251848 3.547061 3.969275 1.557033 2.184387 13 H 2.653651 4.135546 4.341921 2.179492 2.295589 14 H 2.523139 4.290116 4.956927 2.200200 2.822276 15 O 3.904764 4.135933 3.395923 4.604052 5.589758 16 C 3.711307 2.692673 3.445550 2.806570 3.842744 17 C 2.612521 3.735573 3.939689 3.101918 4.194489 18 H 4.492911 2.601586 4.073982 2.768930 3.696217 19 H 2.645552 4.459964 4.891521 3.356729 4.409812 20 C 4.405655 3.090361 3.130896 3.941651 4.885411 21 O 5.538976 3.230924 3.384060 4.648932 5.460572 22 C 2.880097 4.550849 4.006232 4.318835 5.371009 23 O 2.988571 5.691428 4.884483 5.268478 6.296493 11 12 13 14 15 11 H 0.000000 12 C 2.202727 0.000000 13 H 2.966714 1.098003 0.000000 14 H 2.353249 1.094486 1.751783 0.000000 15 O 4.830132 4.612464 5.490156 5.046344 0.000000 16 C 2.678137 3.257079 4.295671 3.537150 2.320235 17 C 3.118923 2.832246 3.871955 2.922477 2.323018 18 H 2.262316 3.561785 4.590794 3.702459 3.312428 19 H 3.191484 2.820604 3.844065 2.498544 3.309424 20 C 3.997551 4.399282 5.343319 4.845470 1.402862 21 O 4.664338 5.362474 6.257171 5.870427 2.275791 22 C 4.509193 3.926574 4.827385 4.150510 1.396551 23 O 5.502075 4.590520 5.378987 4.710240 2.273793 16 17 18 19 20 16 C 0.000000 17 C 1.398570 0.000000 18 H 1.080256 2.226858 0.000000 19 H 2.217051 1.083370 2.693887 0.000000 20 C 1.474630 2.320091 2.220101 3.326228 0.000000 21 O 2.437865 3.497356 2.816665 4.470260 1.201995 22 C 2.317364 1.483909 3.331495 2.224469 2.280277 23 O 3.491132 2.442388 4.470022 2.814833 3.413268 21 22 23 21 O 0.000000 22 C 3.412392 0.000000 23 O 4.474605 1.201533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902838 -0.620246 1.481064 2 6 0 1.247742 -1.354634 0.347319 3 6 0 1.367416 1.384534 0.235393 4 6 0 0.969018 0.783279 1.420230 5 1 0 0.350712 -1.091434 2.289941 6 1 0 1.030030 -2.425496 0.328985 7 1 0 1.260018 2.460741 0.122177 8 1 0 0.488747 1.376031 2.194439 9 6 0 2.379342 0.705812 -0.661212 10 1 0 3.368196 1.121850 -0.427329 11 1 0 2.188485 0.976471 -1.705647 12 6 0 2.409764 -0.840339 -0.479985 13 1 0 3.325217 -1.121640 0.057068 14 1 0 2.459136 -1.347017 -1.448871 15 8 0 -2.040910 -0.014984 0.406086 16 6 0 -0.397827 0.703079 -1.066379 17 6 0 -0.361232 -0.694884 -1.047473 18 1 0 -0.036931 1.358640 -1.845448 19 1 0 -0.007509 -1.335086 -1.846668 20 6 0 -1.511982 1.133507 -0.201553 21 8 0 -1.960770 2.226367 0.019893 22 6 0 -1.495064 -1.146706 -0.203514 23 8 0 -1.934093 -2.248067 -0.008727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268076 0.8504073 0.6482739 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1633699650 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= 215 RedAO= T EigKep= 8.36D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001387 -0.000453 0.005073 Ang= -0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.682453084 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.003222642 0.000532495 -0.002646660 2 6 0.001298480 0.000364031 0.001095242 3 6 -0.001434609 -0.000122296 -0.001831744 4 6 -0.000480037 0.004388337 0.002333082 5 1 -0.000074035 0.000004074 0.000553580 6 1 0.000718252 -0.004207154 0.001521545 7 1 0.000140183 0.000219168 -0.000194992 8 1 -0.000200475 -0.000067543 0.000496972 9 6 -0.001164293 -0.001445701 -0.000921754 10 1 -0.000054474 0.000606899 0.000386128 11 1 -0.000755735 -0.000543828 0.000714699 12 6 -0.001413716 0.000167874 -0.000862516 13 1 -0.000422575 -0.000030560 -0.000219698 14 1 -0.000008304 -0.000158945 -0.000448991 15 8 0.000570525 -0.000371931 -0.001441887 16 6 -0.001825997 0.001492908 0.001661696 17 6 0.002398964 -0.000034062 -0.002630956 18 1 -0.000821084 -0.000334738 -0.000737691 19 1 0.000112818 -0.000327941 0.001690665 20 6 0.001565283 0.000672265 0.000377350 21 8 -0.000185104 -0.000165576 0.000299278 22 6 -0.001029284 -0.001078565 0.000024816 23 8 -0.000157427 0.000440789 0.000781839 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388337 RMS 0.001295558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003267382 RMS 0.000667415 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01859 0.00120 0.00713 0.01055 0.01099 Eigenvalues --- 0.01252 0.01487 0.01632 0.01764 0.01823 Eigenvalues --- 0.02419 0.02895 0.03013 0.03046 0.03384 Eigenvalues --- 0.03516 0.03801 0.03970 0.04255 0.04603 Eigenvalues --- 0.04823 0.05143 0.05353 0.06347 0.08208 Eigenvalues --- 0.08382 0.08412 0.08731 0.09266 0.11130 Eigenvalues --- 0.11287 0.11455 0.11883 0.13245 0.14840 Eigenvalues --- 0.15675 0.18326 0.19140 0.21914 0.22696 Eigenvalues --- 0.24337 0.24827 0.25346 0.27615 0.28540 Eigenvalues --- 0.29484 0.30393 0.31481 0.31737 0.32896 Eigenvalues --- 0.33057 0.33412 0.34125 0.35861 0.35885 Eigenvalues --- 0.36060 0.36559 0.45985 0.48880 0.52810 Eigenvalues --- 0.58542 0.93164 0.941951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D11 R12 1 0.54412 0.49042 -0.15879 -0.15042 0.14231 D39 D2 R2 D37 D55 1 -0.13736 -0.13612 0.13316 -0.12926 -0.12802 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04670 -0.07853 -0.00074 -0.01859 2 R2 -0.03992 0.13316 0.00003 0.00120 3 R3 -0.00027 0.00237 0.00049 0.00713 4 R4 -0.00262 0.00301 -0.00050 0.01055 5 R5 0.01921 -0.01471 -0.00019 0.01099 6 R6 -0.36193 0.49042 -0.00039 0.01252 7 R7 0.05706 -0.07766 -0.00017 0.01487 8 R8 0.00228 0.00001 -0.00068 0.01632 9 R9 0.01894 -0.01494 -0.00044 0.01764 10 R10 -0.47601 0.54412 0.00038 0.01823 11 R11 -0.00033 0.00139 -0.00032 0.02419 12 R12 -0.05535 0.14231 0.00070 0.02895 13 R13 -0.00172 -0.00005 0.00011 0.03013 14 R14 0.00037 0.00220 -0.00081 0.03046 15 R15 0.00138 0.01949 -0.00041 0.03384 16 R16 -0.00172 0.00074 0.00000 0.03516 17 R17 0.00086 0.00109 -0.00124 0.03801 18 R18 0.00293 0.00207 -0.00088 0.03970 19 R19 0.00487 -0.00406 0.00024 0.04255 20 R20 0.06019 -0.07544 0.00022 0.04603 21 R21 0.00986 -0.01012 0.00083 0.04823 22 R22 0.01836 -0.00174 -0.00167 0.05143 23 R23 0.00560 -0.00441 -0.00078 0.05353 24 R24 0.01210 0.00416 0.00000 0.06347 25 R25 -0.00183 0.00049 -0.00082 0.08208 26 R26 -0.00164 0.00106 0.00079 0.08382 27 A1 -0.01433 0.02572 -0.00132 0.08412 28 A2 0.00619 0.00166 -0.00133 0.08731 29 A3 0.02247 -0.02110 -0.00038 0.09266 30 A4 -0.00502 0.02801 0.00038 0.11130 31 A5 -0.03144 0.02398 -0.00002 0.11287 32 A6 0.02263 -0.08138 -0.00057 0.11455 33 A7 -0.02305 0.01907 0.00038 0.11883 34 A8 0.07926 -0.06796 -0.00131 0.13245 35 A9 0.02287 -0.00017 0.00061 0.14840 36 A10 -0.00396 0.02208 -0.00125 0.15675 37 A11 -0.03748 0.01285 0.00210 0.18326 38 A12 0.05748 -0.06980 -0.00073 0.19140 39 A13 -0.01039 0.00963 0.00021 0.21914 40 A14 0.02208 -0.01082 -0.00135 0.22696 41 A15 0.05350 -0.03433 -0.00234 0.24337 42 A16 -0.00807 0.01009 -0.00024 0.24827 43 A17 0.01542 -0.02126 0.00005 0.25346 44 A18 0.00506 0.00812 0.00345 0.27615 45 A19 -0.05766 0.08002 -0.00012 0.28540 46 A20 0.00309 -0.01324 0.00013 0.29484 47 A21 -0.00129 -0.01185 -0.00258 0.30393 48 A22 -0.01060 0.03200 -0.00016 0.31481 49 A23 0.00717 0.00395 0.00071 0.31737 50 A24 0.00463 -0.01527 0.00060 0.32896 51 A25 -0.00157 0.00187 -0.00099 0.33057 52 A26 -0.00748 0.01383 0.00154 0.33412 53 A27 0.00787 -0.00615 0.00143 0.34125 54 A28 -0.00792 -0.00359 0.00045 0.35861 55 A29 0.00438 -0.01517 0.00006 0.35885 56 A30 -0.00045 0.00683 -0.00069 0.36060 57 A31 0.00503 0.00258 -0.00066 0.36559 58 A32 0.01678 -0.00845 -0.00312 0.45985 59 A33 0.01192 -0.01281 0.00107 0.48880 60 A34 0.09208 -0.05264 -0.00159 0.52810 61 A35 0.03627 -0.01736 0.00197 0.58542 62 A36 -0.03768 0.00625 -0.00023 0.93164 63 A37 -0.01304 0.00771 0.00018 0.94195 64 A38 -0.01383 0.02488 0.000001000.00000 65 A39 0.02683 -0.01040 0.000001000.00000 66 A40 0.05907 -0.07231 0.000001000.00000 67 A41 0.04943 -0.03890 0.000001000.00000 68 A42 -0.04816 0.02807 0.000001000.00000 69 A43 -0.00081 0.01508 0.000001000.00000 70 A44 -0.02465 0.02480 0.000001000.00000 71 A45 -0.01020 0.03689 0.000001000.00000 72 A46 0.00649 0.00273 0.000001000.00000 73 A47 0.00111 -0.00037 0.000001000.00000 74 A48 -0.00759 -0.00232 0.000001000.00000 75 A49 0.00239 -0.00106 0.000001000.00000 76 A50 0.00172 0.00272 0.000001000.00000 77 A51 -0.00411 -0.00156 0.000001000.00000 78 D1 -0.04192 0.02410 0.000001000.00000 79 D2 0.09433 -0.13612 0.000001000.00000 80 D3 0.06434 -0.09724 0.000001000.00000 81 D4 0.01892 0.04585 0.000001000.00000 82 D5 0.15516 -0.11438 0.000001000.00000 83 D6 0.12517 -0.07549 0.000001000.00000 84 D7 -0.00519 0.05047 0.000001000.00000 85 D8 0.04914 0.03851 0.000001000.00000 86 D9 -0.06287 0.02529 0.000001000.00000 87 D10 -0.00854 0.01333 0.000001000.00000 88 D11 0.12476 -0.15042 0.000001000.00000 89 D12 -0.01556 0.01339 0.000001000.00000 90 D13 -0.06610 0.08047 0.000001000.00000 91 D14 -0.05993 0.06584 0.000001000.00000 92 D15 -0.05355 0.06359 0.000001000.00000 93 D16 0.06466 -0.08176 0.000001000.00000 94 D17 0.07082 -0.09638 0.000001000.00000 95 D18 0.07721 -0.09864 0.000001000.00000 96 D19 -0.03519 -0.00724 0.000001000.00000 97 D20 -0.02903 -0.02187 0.000001000.00000 98 D21 -0.02264 -0.02412 0.000001000.00000 99 D22 0.01940 0.01089 0.000001000.00000 100 D23 0.00401 0.00323 0.000001000.00000 101 D24 -0.00607 0.01272 0.000001000.00000 102 D25 0.04312 -0.00109 0.000001000.00000 103 D26 0.02773 -0.00875 0.000001000.00000 104 D27 0.01765 0.00074 0.000001000.00000 105 D28 0.04095 0.00438 0.000001000.00000 106 D29 0.02555 -0.00327 0.000001000.00000 107 D30 0.01548 0.00622 0.000001000.00000 108 D31 0.03685 -0.03218 0.000001000.00000 109 D32 -0.01926 -0.01575 0.000001000.00000 110 D33 -0.11346 0.09732 0.000001000.00000 111 D34 -0.16956 0.11375 0.000001000.00000 112 D35 -0.02365 0.01732 0.000001000.00000 113 D36 -0.07976 0.03375 0.000001000.00000 114 D37 0.12842 -0.12926 0.000001000.00000 115 D38 0.11895 -0.12068 0.000001000.00000 116 D39 0.12968 -0.13736 0.000001000.00000 117 D40 -0.01638 -0.00039 0.000001000.00000 118 D41 -0.02585 0.00819 0.000001000.00000 119 D42 -0.01512 -0.00849 0.000001000.00000 120 D43 0.03488 -0.02906 0.000001000.00000 121 D44 0.02541 -0.02048 0.000001000.00000 122 D45 0.03614 -0.03716 0.000001000.00000 123 D46 0.04642 -0.03019 0.000001000.00000 124 D47 0.05314 -0.01679 0.000001000.00000 125 D48 0.04899 -0.03186 0.000001000.00000 126 D49 0.02923 -0.03151 0.000001000.00000 127 D50 0.03595 -0.01811 0.000001000.00000 128 D51 0.03180 -0.03318 0.000001000.00000 129 D52 0.02592 -0.03286 0.000001000.00000 130 D53 0.03264 -0.01947 0.000001000.00000 131 D54 0.02849 -0.03454 0.000001000.00000 132 D55 0.21696 -0.12802 0.000001000.00000 133 D56 -0.04203 0.05184 0.000001000.00000 134 D57 -0.05012 0.06098 0.000001000.00000 135 D58 -0.05861 0.06301 0.000001000.00000 136 D59 -0.04183 0.04541 0.000001000.00000 137 D60 -0.04993 0.05456 0.000001000.00000 138 D61 -0.05841 0.05658 0.000001000.00000 139 D62 -0.03121 0.04213 0.000001000.00000 140 D63 -0.03931 0.05127 0.000001000.00000 141 D64 -0.04780 0.05330 0.000001000.00000 142 D65 0.04758 0.06432 0.000001000.00000 143 D66 0.04505 0.05795 0.000001000.00000 144 D67 -0.05086 -0.07324 0.000001000.00000 145 D68 -0.05217 -0.05733 0.000001000.00000 146 D69 -0.03060 0.00754 0.000001000.00000 147 D70 -0.10657 0.09935 0.000001000.00000 148 D71 0.03522 -0.03402 0.000001000.00000 149 D72 0.08565 -0.07031 0.000001000.00000 150 D73 0.00968 0.02150 0.000001000.00000 151 D74 0.15147 -0.11187 0.000001000.00000 152 D75 -0.07099 0.02920 0.000001000.00000 153 D76 -0.14696 0.12101 0.000001000.00000 154 D77 -0.00517 -0.01235 0.000001000.00000 155 D78 0.06836 -0.05312 0.000001000.00000 156 D79 0.24269 -0.15879 0.000001000.00000 157 D80 -0.05027 -0.01115 0.000001000.00000 158 D81 -0.04738 -0.00397 0.000001000.00000 159 D82 -0.02664 -0.02977 0.000001000.00000 160 D83 -0.02374 -0.02259 0.000001000.00000 161 D84 -0.17654 0.05566 0.000001000.00000 162 D85 -0.17364 0.06285 0.000001000.00000 163 D86 0.08252 0.02833 0.000001000.00000 164 D87 0.08394 0.01054 0.000001000.00000 165 D88 0.03558 0.05036 0.000001000.00000 166 D89 0.03701 0.03257 0.000001000.00000 167 D90 0.17528 -0.07368 0.000001000.00000 168 D91 0.17670 -0.09146 0.000001000.00000 RFO step: Lambda0=2.958815484D-05 Lambda=-5.70868136D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01010319 RMS(Int)= 0.00014883 Iteration 2 RMS(Cart)= 0.00013783 RMS(Int)= 0.00007121 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63457 0.00056 0.00000 -0.00428 -0.00427 2.63029 R2 2.65771 -0.00308 0.00000 -0.01008 -0.01010 2.64761 R3 2.05376 0.00006 0.00000 0.00009 0.00009 2.05385 R4 2.06533 -0.00307 0.00000 -0.01301 -0.01288 2.05245 R5 2.86543 0.00019 0.00000 -0.00369 -0.00367 2.86176 R6 4.21265 0.00064 0.00000 0.03635 0.03640 4.24906 R7 2.62125 0.00327 0.00000 0.00739 0.00736 2.62862 R8 2.05501 -0.00004 0.00000 -0.00005 -0.00005 2.05496 R9 2.85877 0.00186 0.00000 0.00548 0.00553 2.86430 R10 4.34023 -0.00019 0.00000 -0.00954 -0.00947 4.33076 R11 2.05400 -0.00012 0.00000 -0.00043 -0.00043 2.05357 R12 8.49037 -0.00116 0.00000 0.02991 0.02973 8.52010 R13 2.07493 -0.00004 0.00000 -0.00014 -0.00014 2.07480 R14 2.07055 -0.00006 0.00000 -0.00047 -0.00047 2.07007 R15 2.94237 -0.00096 0.00000 -0.00621 -0.00611 2.93626 R16 2.07492 -0.00006 0.00000 0.00035 0.00035 2.07527 R17 2.06828 0.00028 0.00000 0.00111 0.00111 2.06939 R18 2.65102 -0.00042 0.00000 -0.00443 -0.00446 2.64657 R19 2.63910 0.00066 0.00000 0.00709 0.00708 2.64618 R20 2.64291 -0.00160 0.00000 -0.00707 -0.00697 2.63595 R21 2.04139 0.00136 0.00000 0.00333 0.00337 2.04476 R22 2.78665 0.00114 0.00000 0.00680 0.00680 2.79344 R23 2.04727 -0.00054 0.00000 -0.00247 -0.00247 2.04480 R24 2.80418 -0.00075 0.00000 -0.00599 -0.00597 2.79821 R25 2.27144 -0.00014 0.00000 -0.00038 -0.00038 2.27106 R26 2.27057 0.00033 0.00000 0.00007 0.00007 2.27064 A1 2.07016 -0.00053 0.00000 -0.00363 -0.00378 2.06638 A2 2.09735 0.00045 0.00000 0.00263 0.00245 2.09980 A3 2.08147 0.00030 0.00000 0.00914 0.00899 2.09047 A4 2.07201 -0.00057 0.00000 0.00301 0.00293 2.07494 A5 2.04274 0.00190 0.00000 0.01970 0.01964 2.06238 A6 1.74605 -0.00021 0.00000 -0.01312 -0.01313 1.73292 A7 2.06671 -0.00144 0.00000 -0.02449 -0.02429 2.04242 A8 1.70692 0.00055 0.00000 0.02492 0.02496 1.73188 A9 1.68239 -0.00012 0.00000 -0.00895 -0.00878 1.67361 A10 2.08235 -0.00029 0.00000 -0.00346 -0.00346 2.07889 A11 2.09891 0.00060 0.00000 0.00871 0.00859 2.10750 A12 1.70599 0.00009 0.00000 -0.00346 -0.00345 1.70254 A13 2.03573 -0.00035 0.00000 -0.00138 -0.00134 2.03439 A14 1.73019 -0.00032 0.00000 -0.00270 -0.00277 1.72742 A15 1.61588 0.00037 0.00000 -0.00352 -0.00340 1.61249 A16 2.07492 -0.00040 0.00000 0.00012 0.00010 2.07501 A17 2.08590 0.00015 0.00000 0.00371 0.00372 2.08963 A18 2.09318 0.00026 0.00000 -0.00356 -0.00354 2.08964 A19 0.69224 0.00013 0.00000 -0.01514 -0.01514 0.67709 A20 1.88197 0.00050 0.00000 0.00172 0.00171 1.88368 A21 1.91518 0.00064 0.00000 0.00346 0.00349 1.91867 A22 1.97100 -0.00089 0.00000 -0.00376 -0.00383 1.96717 A23 1.84037 -0.00020 0.00000 -0.00036 -0.00037 1.84000 A24 1.91120 -0.00024 0.00000 -0.00393 -0.00393 1.90726 A25 1.93869 0.00026 0.00000 0.00302 0.00307 1.94175 A26 1.96637 -0.00030 0.00000 -0.00087 -0.00095 1.96542 A27 1.85999 -0.00023 0.00000 -0.00579 -0.00576 1.85423 A28 1.93965 0.00048 0.00000 0.00264 0.00265 1.94229 A29 1.90458 0.00018 0.00000 0.00123 0.00123 1.90582 A30 1.93644 -0.00005 0.00000 0.00384 0.00387 1.94030 A31 1.85123 -0.00007 0.00000 -0.00153 -0.00154 1.84969 A32 1.90392 -0.00028 0.00000 0.00088 0.00087 1.90479 A33 1.84295 -0.00077 0.00000 0.00167 0.00159 1.84454 A34 1.54273 0.00040 0.00000 -0.00110 -0.00106 1.54166 A35 1.73320 0.00043 0.00000 0.00332 0.00335 1.73655 A36 2.22383 0.00001 0.00000 -0.00500 -0.00494 2.21889 A37 1.87927 0.00025 0.00000 0.00032 0.00035 1.87961 A38 2.09236 -0.00029 0.00000 0.00323 0.00315 2.09551 A39 1.89987 0.00031 0.00000 -0.00635 -0.00638 1.89349 A40 1.62183 -0.00068 0.00000 -0.01286 -0.01286 1.60898 A41 1.67652 -0.00001 0.00000 -0.00382 -0.00377 1.67275 A42 2.20093 -0.00003 0.00000 -0.00120 -0.00138 2.19954 A43 1.86716 0.00021 0.00000 0.00363 0.00355 1.87071 A44 2.08186 0.00005 0.00000 0.01123 0.01114 2.09300 A45 0.67482 0.00005 0.00000 0.00752 0.00741 0.68223 A46 1.87542 -0.00032 0.00000 -0.00165 -0.00166 1.87376 A47 2.12207 0.00044 0.00000 0.00389 0.00389 2.12596 A48 2.28568 -0.00012 0.00000 -0.00222 -0.00222 2.28346 A49 1.87566 0.00025 0.00000 -0.00066 -0.00065 1.87501 A50 2.12849 -0.00006 0.00000 -0.00257 -0.00257 2.12591 A51 2.27902 -0.00019 0.00000 0.00323 0.00322 2.28224 D1 -2.95378 -0.00106 0.00000 -0.03788 -0.03781 -2.99159 D2 0.66390 -0.00043 0.00000 -0.02732 -0.02740 0.63650 D3 -1.12600 -0.00073 0.00000 -0.01537 -0.01531 -1.14132 D4 -0.09214 -0.00014 0.00000 -0.00385 -0.00383 -0.09597 D5 -2.75765 0.00050 0.00000 0.00670 0.00659 -2.75107 D6 1.73563 0.00020 0.00000 0.01866 0.01867 1.75430 D7 0.00569 0.00075 0.00000 0.01855 0.01855 0.02424 D8 2.89001 0.00081 0.00000 0.01923 0.01924 2.90925 D9 -2.85854 -0.00020 0.00000 -0.01412 -0.01419 -2.87273 D10 0.02578 -0.00013 0.00000 -0.01345 -0.01350 0.01228 D11 2.05597 0.00045 0.00000 0.01334 0.01357 2.06954 D12 -1.56825 0.00072 0.00000 0.01483 0.01518 -1.55307 D13 -0.73731 0.00000 0.00000 0.01297 0.01303 -0.72428 D14 1.35094 -0.00011 0.00000 0.01022 0.01028 1.36121 D15 -2.92294 -0.00008 0.00000 0.00647 0.00653 -2.91640 D16 2.87888 0.00039 0.00000 0.01583 0.01590 2.89478 D17 -1.31606 0.00028 0.00000 0.01308 0.01314 -1.30292 D18 0.69325 0.00031 0.00000 0.00933 0.00940 0.70265 D19 1.09048 0.00016 0.00000 -0.00218 -0.00231 1.08818 D20 -3.10446 0.00006 0.00000 -0.00494 -0.00506 -3.10952 D21 -1.09514 0.00008 0.00000 -0.00869 -0.00880 -1.10395 D22 0.90121 0.00095 0.00000 0.00488 0.00492 0.90614 D23 -3.11549 0.00070 0.00000 -0.00496 -0.00487 -3.12036 D24 -1.02350 0.00065 0.00000 0.00401 0.00409 -1.01941 D25 3.01509 0.00045 0.00000 0.01176 0.01160 3.02668 D26 -1.00161 0.00020 0.00000 0.00192 0.00180 -0.99981 D27 1.09037 0.00015 0.00000 0.01088 0.01077 1.10114 D28 -1.17528 -0.00094 0.00000 -0.01028 -0.01033 -1.18562 D29 1.09120 -0.00119 0.00000 -0.02012 -0.02013 1.07107 D30 -3.10000 -0.00125 0.00000 -0.01116 -0.01116 -3.11116 D31 2.96047 -0.00009 0.00000 -0.00384 -0.00384 2.95662 D32 0.07724 -0.00014 0.00000 -0.00561 -0.00562 0.07162 D33 -0.57661 -0.00030 0.00000 0.00688 0.00683 -0.56978 D34 2.82335 -0.00035 0.00000 0.00510 0.00505 2.82840 D35 1.12659 0.00032 0.00000 0.00251 0.00254 1.12913 D36 -1.75664 0.00027 0.00000 0.00073 0.00076 -1.75588 D37 -1.67640 0.00049 0.00000 -0.01217 -0.01215 -1.68856 D38 2.61073 0.00014 0.00000 -0.01446 -0.01445 2.59627 D39 0.43757 -0.00003 0.00000 -0.01830 -0.01832 0.41924 D40 1.07990 0.00029 0.00000 -0.00227 -0.00228 1.07762 D41 -0.91616 -0.00006 0.00000 -0.00456 -0.00458 -0.92074 D42 -3.08932 -0.00023 0.00000 -0.00839 -0.00845 -3.09777 D43 2.85244 0.00007 0.00000 -0.00736 -0.00737 2.84508 D44 0.85638 -0.00028 0.00000 -0.00964 -0.00966 0.84672 D45 -1.31678 -0.00045 0.00000 -0.01348 -0.01353 -1.33031 D46 -1.05163 -0.00028 0.00000 -0.00882 -0.00882 -1.06046 D47 2.98789 -0.00028 0.00000 -0.00350 -0.00355 2.98434 D48 0.89294 -0.00008 0.00000 -0.00679 -0.00677 0.88617 D49 3.11126 0.00008 0.00000 -0.00357 -0.00358 3.10768 D50 0.86760 0.00009 0.00000 0.00176 0.00170 0.86930 D51 -1.22735 0.00029 0.00000 -0.00154 -0.00152 -1.22887 D52 1.06040 0.00041 0.00000 -0.00107 -0.00116 1.05924 D53 -1.18326 0.00041 0.00000 0.00426 0.00412 -1.17915 D54 3.00497 0.00061 0.00000 0.00096 0.00090 3.00587 D55 -1.69138 0.00039 0.00000 0.01590 0.01604 -1.67535 D56 0.19389 -0.00045 0.00000 0.00383 0.00386 0.19775 D57 -1.86834 -0.00010 0.00000 0.01078 0.01080 -1.85754 D58 2.38126 -0.00008 0.00000 0.00968 0.00969 2.39095 D59 2.29119 -0.00057 0.00000 0.00082 0.00082 2.29201 D60 0.22895 -0.00022 0.00000 0.00776 0.00777 0.23672 D61 -1.80463 -0.00021 0.00000 0.00666 0.00665 -1.79798 D62 -1.96637 -0.00082 0.00000 -0.00023 -0.00022 -1.96660 D63 2.25458 -0.00046 0.00000 0.00671 0.00672 2.26130 D64 0.22100 -0.00045 0.00000 0.00561 0.00561 0.22661 D65 -0.18629 0.00059 0.00000 0.00917 0.00919 -0.17710 D66 2.96055 0.00049 0.00000 0.00486 0.00486 2.96541 D67 0.20888 -0.00049 0.00000 -0.01146 -0.01150 0.19738 D68 -2.93848 -0.00054 0.00000 -0.01168 -0.01173 -2.95021 D69 0.08243 0.00010 0.00000 0.00572 0.00571 0.08814 D70 -1.80964 0.00077 0.00000 0.02975 0.02970 -1.77994 D71 1.87593 0.00030 0.00000 0.00046 0.00046 1.87638 D72 1.83096 -0.00001 0.00000 0.00354 0.00353 1.83450 D73 -0.06111 0.00066 0.00000 0.02757 0.02752 -0.03358 D74 -2.65872 0.00019 0.00000 -0.00172 -0.00172 -2.66045 D75 -1.75669 -0.00016 0.00000 0.00122 0.00119 -1.75550 D76 2.63442 0.00051 0.00000 0.02524 0.02518 2.65961 D77 0.03681 0.00004 0.00000 -0.00404 -0.00406 0.03275 D78 -0.69784 -0.00043 0.00000 -0.01543 -0.01546 -0.71330 D79 2.93768 -0.00039 0.00000 -0.01187 -0.01190 2.92578 D80 -1.82714 0.00029 0.00000 -0.00572 -0.00568 -1.83282 D81 1.30853 0.00041 0.00000 -0.00083 -0.00079 1.30775 D82 0.08854 -0.00031 0.00000 -0.00249 -0.00251 0.08603 D83 -3.05897 -0.00019 0.00000 0.00240 0.00238 -3.05659 D84 2.82386 -0.00037 0.00000 -0.00702 -0.00704 2.81682 D85 -0.32365 -0.00025 0.00000 -0.00213 -0.00214 -0.32580 D86 1.80177 0.00065 0.00000 0.00245 0.00242 1.80419 D87 -1.33339 0.00071 0.00000 0.00271 0.00271 -1.33068 D88 -0.15041 0.00027 0.00000 0.00981 0.00983 -0.14057 D89 2.99762 0.00032 0.00000 0.01007 0.01012 3.00775 D90 -2.79202 -0.00013 0.00000 -0.01272 -0.01285 -2.80487 D91 0.35601 -0.00007 0.00000 -0.01246 -0.01256 0.34345 Item Value Threshold Converged? Maximum Force 0.003267 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.072802 0.001800 NO RMS Displacement 0.010129 0.001200 NO Predicted change in Energy=-2.747972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312756 1.613122 0.268369 2 6 0 -0.967949 1.421093 -0.241809 3 6 0 0.765729 -0.694411 -0.232677 4 6 0 1.193448 0.523601 0.285392 5 1 0 0.694283 2.618080 0.428807 6 1 0 -1.608569 2.285476 -0.390392 7 1 0 1.491868 -1.489910 -0.382408 8 1 0 2.251469 0.688787 0.470385 9 6 0 -0.687104 -1.113695 -0.128298 10 1 0 -0.787799 -1.768518 0.747219 11 1 0 -0.959481 -1.734132 -0.989021 12 6 0 -1.651151 0.095574 0.021953 13 1 0 -2.017155 0.139198 1.056433 14 1 0 -2.539196 -0.026052 -0.607147 15 8 0 1.636881 1.997161 -2.605379 16 6 0 0.515560 -0.024301 -2.409932 17 6 0 -0.443705 0.988069 -2.385039 18 1 0 0.363857 -1.061438 -2.678531 19 1 0 -1.484608 0.885434 -2.662243 20 6 0 1.833423 0.610627 -2.622669 21 8 0 2.921214 0.127047 -2.787501 22 6 0 0.262896 2.266355 -2.628581 23 8 0 -0.162217 3.374743 -2.814388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391891 0.000000 3 C 2.404358 2.735156 0.000000 4 C 1.401057 2.398972 1.391005 0.000000 5 H 1.086851 2.155346 3.378648 2.157910 0.000000 6 H 2.139513 1.086107 3.813383 3.378192 2.466746 7 H 3.382694 3.813713 1.087435 2.142251 4.262604 8 H 2.157270 3.377595 2.148245 1.086700 2.479664 9 C 2.931313 2.552824 1.515724 2.527520 4.018052 10 H 3.588315 3.344286 2.127758 3.064708 4.641142 11 H 3.795224 3.242506 2.151611 3.369955 4.866922 12 C 2.494114 1.514377 2.555430 2.888659 3.468375 13 H 2.867400 2.104643 3.178232 3.324191 3.727019 14 H 3.403975 2.167145 3.392560 3.877032 4.303489 15 O 3.187354 3.564191 3.692314 3.274839 3.237332 16 C 3.145724 2.998453 2.291739 2.832755 3.882339 17 C 2.829046 2.248505 2.987663 3.166575 3.445240 18 H 3.979962 3.724819 2.505675 3.461995 4.827378 19 H 3.514048 2.532265 3.669158 3.998932 4.159834 20 C 3.416947 3.764709 2.924920 2.978920 3.826097 21 O 4.283784 4.825006 3.442097 3.547548 4.637791 22 C 2.970104 2.815338 3.841787 3.520561 3.107639 23 O 3.582220 3.329282 4.907579 4.424418 3.438669 6 7 8 9 10 6 H 0.000000 7 H 4.885316 0.000000 8 H 4.265003 2.459872 0.000000 9 C 3.531594 2.225765 3.498939 0.000000 10 H 4.289836 2.559407 3.918180 1.097935 0.000000 11 H 4.115450 2.537073 4.279089 1.095435 1.745046 12 C 2.228792 3.543421 3.972837 1.553800 2.178583 13 H 2.620450 4.127651 4.343577 2.177697 2.290483 14 H 2.501242 4.294516 4.962111 2.200570 2.817425 15 O 3.939827 4.137910 3.398513 4.605895 5.594580 16 C 3.731694 2.685524 3.437746 2.799828 3.835184 17 C 2.649300 3.727915 3.937890 3.093467 4.186670 18 H 4.508645 2.593873 4.067190 2.758793 3.682667 19 H 2.671478 4.438392 4.879580 3.324667 4.376464 20 C 4.431196 3.089933 3.122155 3.943125 4.887462 21 O 5.560924 3.231416 3.373118 4.650888 5.462983 22 C 2.917574 4.545898 4.005837 4.310297 5.364717 23 O 3.025590 5.684661 4.881595 5.257059 6.287251 11 12 13 14 15 11 H 0.000000 12 C 2.201886 0.000000 13 H 2.968489 1.098186 0.000000 14 H 2.357725 1.095072 1.751380 0.000000 15 O 4.824548 4.618448 5.496624 5.052320 0.000000 16 C 2.668006 3.259305 4.296169 3.547051 2.319886 17 C 3.102461 2.836914 3.878151 2.929236 2.322855 18 H 2.249041 3.562520 4.589194 3.713539 3.313755 19 H 3.152389 2.802949 3.830017 2.483220 3.314040 20 C 3.995875 4.404721 5.346494 4.856695 1.400502 21 O 4.664580 5.366613 6.258072 5.881620 2.275963 22 C 4.492912 3.924436 4.827293 4.146450 1.400299 23 O 5.483448 4.584180 5.375203 4.699718 2.275559 16 17 18 19 20 16 C 0.000000 17 C 1.394884 0.000000 18 H 1.082041 2.222335 0.000000 19 H 2.211776 1.082061 2.684660 0.000000 20 C 1.478226 2.320397 2.226779 3.329627 0.000000 21 O 2.439802 3.496572 2.822135 4.472372 1.201793 22 C 2.314898 1.480748 3.329699 2.227521 2.282110 23 O 3.489479 2.441268 4.469330 2.822858 3.414626 21 22 23 21 O 0.000000 22 C 3.415926 0.000000 23 O 4.478370 1.201569 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891906 -0.611712 1.485373 2 6 0 1.266094 -1.342384 0.361334 3 6 0 1.359161 1.388282 0.235318 4 6 0 0.955007 0.786512 1.422510 5 1 0 0.350168 -1.091627 2.296203 6 1 0 1.088340 -2.413776 0.348933 7 1 0 1.245090 2.463737 0.121738 8 1 0 0.471386 1.382859 2.191534 9 6 0 2.371765 0.714804 -0.669382 10 1 0 3.359714 1.137805 -0.444684 11 1 0 2.172754 0.978242 -1.713878 12 6 0 2.417500 -0.826241 -0.476040 13 1 0 3.334958 -1.095287 0.064234 14 1 0 2.471994 -1.344242 -1.439310 15 8 0 -2.046769 -0.028206 0.397745 16 6 0 -0.400135 0.703036 -1.063676 17 6 0 -0.357088 -0.691133 -1.051792 18 1 0 -0.039683 1.361048 -1.843360 19 1 0 0.022101 -1.322901 -1.844220 20 6 0 -1.521503 1.125302 -0.198009 21 8 0 -1.975314 2.215735 0.024069 22 6 0 -1.484063 -1.156461 -0.211548 23 8 0 -1.911503 -2.262014 -0.014529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264341 0.8502928 0.6488065 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2242363446 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= 215 RedAO= T EigKep= 8.31D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000028 0.000847 -0.003436 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.682706002 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.000837267 0.001734151 -0.000097580 2 6 0.000727776 -0.000525763 0.001522407 3 6 -0.000727118 0.001498493 -0.001398516 4 6 0.001353644 -0.002061580 0.000951953 5 1 -0.000001053 -0.000172341 -0.000055252 6 1 -0.000575876 0.000536919 -0.000729261 7 1 0.000122366 0.000084918 0.000149859 8 1 -0.000000543 -0.000114692 0.000360709 9 6 0.000265219 -0.001360321 0.000580433 10 1 0.000413518 0.000216927 0.000287025 11 1 -0.000435015 -0.000454808 0.000485394 12 6 -0.000421685 -0.000024891 0.000056477 13 1 -0.000554314 -0.000324049 -0.000077840 14 1 0.000468298 0.000160071 -0.000421089 15 8 -0.000187064 0.000061835 -0.000983361 16 6 -0.000016407 -0.000324260 0.000708627 17 6 0.001388332 -0.000043030 -0.002491590 18 1 -0.000125155 0.000784886 -0.000344615 19 1 -0.000444414 0.000368968 0.000927329 20 6 -0.000573918 -0.000211507 -0.000277263 21 8 0.000197877 -0.000029954 0.000478863 22 6 -0.000104185 0.000191804 -0.000173059 23 8 0.000066986 0.000008222 0.000540349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491590 RMS 0.000731626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431317 RMS 0.000282708 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01940 0.00257 0.00781 0.01038 0.01145 Eigenvalues --- 0.01254 0.01528 0.01550 0.01755 0.01830 Eigenvalues --- 0.02484 0.02884 0.03016 0.03196 0.03453 Eigenvalues --- 0.03511 0.03575 0.03941 0.04277 0.04588 Eigenvalues --- 0.04800 0.05323 0.05751 0.06353 0.08183 Eigenvalues --- 0.08386 0.08458 0.08749 0.09293 0.11185 Eigenvalues --- 0.11298 0.11500 0.11914 0.13313 0.14845 Eigenvalues --- 0.15605 0.18327 0.19205 0.21923 0.22792 Eigenvalues --- 0.24449 0.24840 0.25381 0.27563 0.28558 Eigenvalues --- 0.29526 0.30339 0.31482 0.31750 0.32906 Eigenvalues --- 0.33062 0.33388 0.34246 0.35867 0.35889 Eigenvalues --- 0.36051 0.36602 0.46003 0.48886 0.52893 Eigenvalues --- 0.58595 0.93166 0.941951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R12 D79 D2 1 0.55139 0.50145 0.18168 -0.17215 -0.15289 D76 D39 R2 D37 D38 1 0.13657 -0.13517 0.13460 -0.12639 -0.11656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04756 -0.08032 0.00078 -0.01940 2 R2 -0.03763 0.13460 0.00036 0.00257 3 R3 -0.00029 0.00102 -0.00003 0.00781 4 R4 0.00096 -0.00103 -0.00017 0.01038 5 R5 0.01982 -0.01306 0.00006 0.01145 6 R6 -0.36823 0.50145 -0.00023 0.01254 7 R7 0.05461 -0.07544 -0.00024 0.01528 8 R8 0.00227 0.00005 0.00030 0.01550 9 R9 0.01797 -0.01470 0.00000 0.01755 10 R10 -0.47266 0.55139 -0.00001 0.01830 11 R11 -0.00023 0.00121 0.00021 0.02484 12 R12 -0.06085 0.18168 0.00001 0.02884 13 R13 -0.00168 0.00019 -0.00005 0.03016 14 R14 0.00046 0.00190 0.00030 0.03196 15 R15 0.00322 0.01712 0.00045 0.03453 16 R16 -0.00178 0.00104 -0.00019 0.03511 17 R17 0.00061 0.00116 -0.00049 0.03575 18 R18 0.00424 0.00158 -0.00030 0.03941 19 R19 0.00342 -0.00028 -0.00015 0.04277 20 R20 0.06136 -0.07865 0.00020 0.04588 21 R21 0.00886 -0.00717 -0.00014 0.04800 22 R22 0.01681 -0.00127 -0.00020 0.05323 23 R23 0.00610 -0.00464 0.00096 0.05751 24 R24 0.01304 -0.00107 0.00023 0.06353 25 R25 -0.00173 0.00055 -0.00009 0.08183 26 R26 -0.00164 0.00074 0.00009 0.08386 27 A1 -0.01227 0.02102 0.00026 0.08458 28 A2 0.00426 0.00751 -0.00004 0.08749 29 A3 0.01909 -0.01491 0.00032 0.09293 30 A4 -0.00700 0.02871 0.00042 0.11185 31 A5 -0.03503 0.03718 -0.00029 0.11298 32 A6 0.02431 -0.09019 -0.00035 0.11500 33 A7 -0.01714 -0.01186 -0.00010 0.11914 34 A8 0.07446 -0.01902 0.00028 0.13313 35 A9 0.02467 -0.00331 0.00068 0.14845 36 A10 -0.00243 0.01713 -0.00085 0.15605 37 A11 -0.03855 0.02171 0.00019 0.18327 38 A12 0.05704 -0.07867 -0.00174 0.19205 39 A13 -0.00967 0.00741 0.00065 0.21923 40 A14 0.02234 -0.00985 0.00081 0.22792 41 A15 0.05422 -0.03345 0.00065 0.24449 42 A16 -0.00725 0.00862 0.00013 0.24840 43 A17 0.01408 -0.01685 -0.00041 0.25381 44 A18 0.00539 0.00821 0.00024 0.27563 45 A19 -0.05387 0.04285 0.00070 0.28558 46 A20 0.00243 -0.01341 -0.00099 0.29526 47 A21 -0.00237 -0.00752 -0.00035 0.30339 48 A22 -0.00872 0.02747 0.00006 0.31482 49 A23 0.00733 0.00119 -0.00029 0.31750 50 A24 0.00516 -0.01347 -0.00026 0.32906 51 A25 -0.00249 0.00324 0.00004 0.33062 52 A26 -0.00682 0.01645 0.00038 0.33388 53 A27 0.00891 -0.01173 -0.00107 0.34246 54 A28 -0.00847 -0.00396 0.00020 0.35867 55 A29 0.00425 -0.01347 -0.00034 0.35889 56 A30 -0.00162 0.00826 -0.00030 0.36051 57 A31 0.00535 0.00220 0.00070 0.36602 58 A32 0.01636 -0.00990 0.00011 0.46003 59 A33 0.01117 -0.00772 0.00026 0.48886 60 A34 0.09240 -0.05500 0.00023 0.52893 61 A35 0.03535 -0.01930 -0.00010 0.58595 62 A36 -0.03638 0.00298 0.00016 0.93166 63 A37 -0.01351 0.00618 0.00000 0.94195 64 A38 -0.01462 0.02983 0.000001000.00000 65 A39 0.02889 -0.01747 0.000001000.00000 66 A40 0.06058 -0.08728 0.000001000.00000 67 A41 0.04910 -0.02977 0.000001000.00000 68 A42 -0.04575 0.02686 0.000001000.00000 69 A43 -0.00103 0.01856 0.000001000.00000 70 A44 -0.02532 0.02736 0.000001000.00000 71 A45 -0.01337 0.05564 0.000001000.00000 72 A46 0.00675 0.00167 0.000001000.00000 73 A47 0.00028 0.00081 0.000001000.00000 74 A48 -0.00702 -0.00246 0.000001000.00000 75 A49 0.00195 -0.00392 0.000001000.00000 76 A50 0.00254 0.00243 0.000001000.00000 77 A51 -0.00450 0.00160 0.000001000.00000 78 D1 -0.03421 -0.03781 0.000001000.00000 79 D2 0.10023 -0.15289 0.000001000.00000 80 D3 0.06707 -0.10698 0.000001000.00000 81 D4 0.01889 0.02207 0.000001000.00000 82 D5 0.15333 -0.09301 0.000001000.00000 83 D6 0.12017 -0.04710 0.000001000.00000 84 D7 -0.00915 0.04710 0.000001000.00000 85 D8 0.04481 0.04828 0.000001000.00000 86 D9 -0.05984 -0.01566 0.000001000.00000 87 D10 -0.00588 -0.01448 0.000001000.00000 88 D11 0.12213 -0.10087 0.000001000.00000 89 D12 -0.01576 0.02623 0.000001000.00000 90 D13 -0.06905 0.10719 0.000001000.00000 91 D14 -0.06201 0.09254 0.000001000.00000 92 D15 -0.05489 0.08654 0.000001000.00000 93 D16 0.05995 -0.01671 0.000001000.00000 94 D17 0.06699 -0.03136 0.000001000.00000 95 D18 0.07411 -0.03736 0.000001000.00000 96 D19 -0.03499 0.00961 0.000001000.00000 97 D20 -0.02794 -0.00504 0.000001000.00000 98 D21 -0.02082 -0.01105 0.000001000.00000 99 D22 0.01845 0.03008 0.000001000.00000 100 D23 0.00540 0.01361 0.000001000.00000 101 D24 -0.00653 0.02585 0.000001000.00000 102 D25 0.03984 0.02858 0.000001000.00000 103 D26 0.02678 0.01211 0.000001000.00000 104 D27 0.01485 0.02435 0.000001000.00000 105 D28 0.04344 0.01159 0.000001000.00000 106 D29 0.03038 -0.00487 0.000001000.00000 107 D30 0.01845 0.00737 0.000001000.00000 108 D31 0.03710 -0.03031 0.000001000.00000 109 D32 -0.01817 -0.02773 0.000001000.00000 110 D33 -0.11459 0.10801 0.000001000.00000 111 D34 -0.16985 0.11059 0.000001000.00000 112 D35 -0.02339 0.02449 0.000001000.00000 113 D36 -0.07865 0.02706 0.000001000.00000 114 D37 0.13025 -0.12639 0.000001000.00000 115 D38 0.12148 -0.11656 0.000001000.00000 116 D39 0.13291 -0.13517 0.000001000.00000 117 D40 -0.01598 0.01051 0.000001000.00000 118 D41 -0.02476 0.02034 0.000001000.00000 119 D42 -0.01332 0.00173 0.000001000.00000 120 D43 0.03592 -0.01687 0.000001000.00000 121 D44 0.02714 -0.00704 0.000001000.00000 122 D45 0.03858 -0.02565 0.000001000.00000 123 D46 0.04819 -0.02571 0.000001000.00000 124 D47 0.05359 -0.00902 0.000001000.00000 125 D48 0.04987 -0.02839 0.000001000.00000 126 D49 0.03002 -0.02027 0.000001000.00000 127 D50 0.03542 -0.00359 0.000001000.00000 128 D51 0.03170 -0.02295 0.000001000.00000 129 D52 0.02620 -0.01990 0.000001000.00000 130 D53 0.03160 -0.00321 0.000001000.00000 131 D54 0.02787 -0.02258 0.000001000.00000 132 D55 0.21272 -0.09459 0.000001000.00000 133 D56 -0.04249 0.03180 0.000001000.00000 134 D57 -0.05217 0.04513 0.000001000.00000 135 D58 -0.06034 0.04580 0.000001000.00000 136 D59 -0.04151 0.02339 0.000001000.00000 137 D60 -0.05120 0.03672 0.000001000.00000 138 D61 -0.05936 0.03739 0.000001000.00000 139 D62 -0.03090 0.01859 0.000001000.00000 140 D63 -0.04059 0.03192 0.000001000.00000 141 D64 -0.04875 0.03259 0.000001000.00000 142 D65 0.04500 0.05143 0.000001000.00000 143 D66 0.04336 0.03757 0.000001000.00000 144 D67 -0.04789 -0.06192 0.000001000.00000 145 D68 -0.04903 -0.04461 0.000001000.00000 146 D69 -0.03138 -0.00441 0.000001000.00000 147 D70 -0.11267 0.11421 0.000001000.00000 148 D71 0.03468 -0.03708 0.000001000.00000 149 D72 0.08471 -0.08223 0.000001000.00000 150 D73 0.00342 0.03639 0.000001000.00000 151 D74 0.15078 -0.11490 0.000001000.00000 152 D75 -0.07029 0.01795 0.000001000.00000 153 D76 -0.15158 0.13657 0.000001000.00000 154 D77 -0.00422 -0.01472 0.000001000.00000 155 D78 0.07004 -0.06737 0.000001000.00000 156 D79 0.24274 -0.17215 0.000001000.00000 157 D80 -0.04817 -0.00607 0.000001000.00000 158 D81 -0.04633 0.00949 0.000001000.00000 159 D82 -0.02583 -0.02039 0.000001000.00000 160 D83 -0.02398 -0.00483 0.000001000.00000 161 D84 -0.17448 0.06377 0.000001000.00000 162 D85 -0.17264 0.07934 0.000001000.00000 163 D86 0.08197 0.01954 0.000001000.00000 164 D87 0.08321 0.00012 0.000001000.00000 165 D88 0.03295 0.04506 0.000001000.00000 166 D89 0.03420 0.02564 0.000001000.00000 167 D90 0.17736 -0.09525 0.000001000.00000 168 D91 0.17861 -0.11466 0.000001000.00000 RFO step: Lambda0=3.145004369D-05 Lambda=-1.52899499D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00641082 RMS(Int)= 0.00010585 Iteration 2 RMS(Cart)= 0.00007875 RMS(Int)= 0.00007726 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63029 0.00007 0.00000 0.00057 0.00054 2.63084 R2 2.64761 0.00143 0.00000 0.00185 0.00181 2.64943 R3 2.05385 -0.00016 0.00000 -0.00051 -0.00051 2.05334 R4 2.05245 0.00090 0.00000 0.00573 0.00571 2.05815 R5 2.86176 0.00071 0.00000 0.00187 0.00188 2.86363 R6 4.24906 0.00085 0.00000 0.01109 0.01128 4.26034 R7 2.62862 -0.00031 0.00000 0.00290 0.00289 2.63150 R8 2.05496 0.00000 0.00000 0.00008 0.00008 2.05504 R9 2.86430 0.00027 0.00000 -0.00049 -0.00047 2.86383 R10 4.33076 0.00090 0.00000 -0.05273 -0.05277 4.27799 R11 2.05357 0.00004 0.00000 0.00016 0.00016 2.05373 R12 8.52010 -0.00004 0.00000 0.02774 0.02766 8.54776 R13 2.07480 0.00006 0.00000 -0.00030 -0.00030 2.07450 R14 2.07007 -0.00002 0.00000 -0.00027 -0.00027 2.06980 R15 2.93626 0.00039 0.00000 0.00109 0.00112 2.93738 R16 2.07527 0.00010 0.00000 0.00005 0.00005 2.07532 R17 2.06939 -0.00016 0.00000 -0.00090 -0.00090 2.06849 R18 2.64657 0.00009 0.00000 -0.00231 -0.00236 2.64421 R19 2.64618 -0.00019 0.00000 0.00186 0.00178 2.64796 R20 2.63595 -0.00012 0.00000 0.00330 0.00338 2.63933 R21 2.04476 -0.00062 0.00000 0.00146 0.00154 2.04630 R22 2.79344 -0.00033 0.00000 0.00181 0.00186 2.79530 R23 2.04480 0.00016 0.00000 0.00099 0.00099 2.04579 R24 2.79821 0.00001 0.00000 -0.00381 -0.00381 2.79440 R25 2.27106 0.00013 0.00000 0.00012 0.00012 2.27118 R26 2.27064 -0.00010 0.00000 0.00001 0.00001 2.27064 A1 2.06638 -0.00024 0.00000 -0.00062 -0.00064 2.06574 A2 2.09980 0.00018 0.00000 0.00199 0.00200 2.10180 A3 2.09047 0.00005 0.00000 -0.00147 -0.00146 2.08900 A4 2.07494 0.00000 0.00000 0.00439 0.00434 2.07928 A5 2.06238 0.00001 0.00000 -0.00480 -0.00482 2.05756 A6 1.73292 0.00025 0.00000 0.00234 0.00238 1.73530 A7 2.04242 0.00002 0.00000 0.00057 0.00062 2.04304 A8 1.73188 -0.00035 0.00000 0.00110 0.00112 1.73301 A9 1.67361 0.00005 0.00000 -0.00400 -0.00405 1.66956 A10 2.07889 -0.00031 0.00000 -0.00329 -0.00341 2.07548 A11 2.10750 0.00038 0.00000 -0.00489 -0.00499 2.10251 A12 1.70254 0.00032 0.00000 0.01118 0.01125 1.71379 A13 2.03439 -0.00026 0.00000 0.00001 -0.00005 2.03435 A14 1.72742 0.00003 0.00000 0.00363 0.00363 1.73105 A15 1.61249 0.00017 0.00000 0.00685 0.00683 1.61932 A16 2.07501 -0.00027 0.00000 -0.00073 -0.00074 2.07428 A17 2.08963 0.00011 0.00000 0.00013 0.00012 2.08975 A18 2.08964 0.00014 0.00000 -0.00022 -0.00022 2.08942 A19 0.67709 0.00022 0.00000 0.00189 0.00184 0.67893 A20 1.88368 -0.00004 0.00000 0.00032 0.00034 1.88402 A21 1.91867 0.00027 0.00000 0.00077 0.00075 1.91942 A22 1.96717 -0.00029 0.00000 -0.00233 -0.00235 1.96482 A23 1.84000 -0.00011 0.00000 0.00074 0.00074 1.84073 A24 1.90726 0.00033 0.00000 0.00323 0.00322 1.91048 A25 1.94175 -0.00015 0.00000 -0.00240 -0.00238 1.93938 A26 1.96542 0.00008 0.00000 0.00208 0.00207 1.96748 A27 1.85423 0.00005 0.00000 0.00126 0.00125 1.85548 A28 1.94229 -0.00003 0.00000 -0.00196 -0.00195 1.94034 A29 1.90582 0.00001 0.00000 -0.00010 -0.00013 1.90569 A30 1.94030 -0.00012 0.00000 -0.00176 -0.00173 1.93857 A31 1.84969 0.00001 0.00000 0.00058 0.00058 1.85028 A32 1.90479 0.00003 0.00000 0.00087 0.00083 1.90562 A33 1.84454 0.00010 0.00000 0.01059 0.01061 1.85514 A34 1.54166 -0.00012 0.00000 0.01930 0.01930 1.56097 A35 1.73655 0.00025 0.00000 0.00817 0.00819 1.74474 A36 2.21889 0.00004 0.00000 -0.00412 -0.00443 2.21446 A37 1.87961 -0.00009 0.00000 -0.00425 -0.00438 1.87523 A38 2.09551 -0.00004 0.00000 -0.00934 -0.00976 2.08575 A39 1.89349 -0.00016 0.00000 -0.00884 -0.00890 1.88458 A40 1.60898 -0.00045 0.00000 -0.01238 -0.01228 1.59670 A41 1.67275 0.00023 0.00000 -0.00542 -0.00539 1.66736 A42 2.19954 0.00024 0.00000 0.00917 0.00899 2.20853 A43 1.87071 0.00016 0.00000 0.00385 0.00384 1.87455 A44 2.09300 -0.00019 0.00000 0.00082 0.00060 2.09360 A45 0.68223 0.00013 0.00000 -0.01391 -0.01388 0.66834 A46 1.87376 0.00010 0.00000 0.00176 0.00184 1.87560 A47 2.12596 -0.00006 0.00000 0.00049 0.00044 2.12640 A48 2.28346 -0.00004 0.00000 -0.00226 -0.00230 2.28116 A49 1.87501 -0.00012 0.00000 -0.00089 -0.00088 1.87413 A50 2.12591 0.00004 0.00000 -0.00122 -0.00123 2.12468 A51 2.28224 0.00008 0.00000 0.00209 0.00209 2.28433 D1 -2.99159 0.00017 0.00000 0.00130 0.00127 -2.99032 D2 0.63650 0.00012 0.00000 0.00084 0.00084 0.63734 D3 -1.14132 -0.00009 0.00000 0.00550 0.00553 -1.13578 D4 -0.09597 0.00012 0.00000 0.00063 0.00059 -0.09537 D5 -2.75107 0.00007 0.00000 0.00017 0.00016 -2.75091 D6 1.75430 -0.00014 0.00000 0.00483 0.00486 1.75916 D7 0.02424 0.00010 0.00000 0.01091 0.01090 0.03515 D8 2.90925 0.00001 0.00000 0.00728 0.00726 2.91651 D9 -2.87273 0.00013 0.00000 0.01108 0.01108 -2.86165 D10 0.01228 0.00004 0.00000 0.00745 0.00744 0.01972 D11 2.06954 0.00006 0.00000 -0.00010 -0.00015 2.06939 D12 -1.55307 0.00011 0.00000 -0.00113 -0.00123 -1.55430 D13 -0.72428 -0.00013 0.00000 -0.00627 -0.00626 -0.73054 D14 1.36121 -0.00004 0.00000 -0.00440 -0.00443 1.35678 D15 -2.91640 -0.00001 0.00000 -0.00399 -0.00401 -2.92042 D16 2.89478 -0.00018 0.00000 -0.00783 -0.00777 2.88701 D17 -1.30292 -0.00008 0.00000 -0.00596 -0.00593 -1.30885 D18 0.70265 -0.00005 0.00000 -0.00555 -0.00552 0.69714 D19 1.08818 0.00019 0.00000 -0.00701 -0.00697 1.08121 D20 -3.10952 0.00029 0.00000 -0.00515 -0.00513 -3.11465 D21 -1.10395 0.00032 0.00000 -0.00473 -0.00472 -1.10867 D22 0.90614 0.00020 0.00000 -0.00828 -0.00827 0.89786 D23 -3.12036 0.00021 0.00000 -0.00676 -0.00673 -3.12709 D24 -1.01941 -0.00002 0.00000 -0.00824 -0.00828 -1.02769 D25 3.02668 0.00017 0.00000 -0.00266 -0.00267 3.02402 D26 -0.99981 0.00018 0.00000 -0.00114 -0.00112 -1.00093 D27 1.10114 -0.00006 0.00000 -0.00262 -0.00268 1.09846 D28 -1.18562 0.00013 0.00000 -0.00281 -0.00278 -1.18839 D29 1.07107 0.00013 0.00000 -0.00129 -0.00123 1.06984 D30 -3.11116 -0.00010 0.00000 -0.00277 -0.00279 -3.11395 D31 2.95662 -0.00003 0.00000 0.00404 0.00400 2.96062 D32 0.07162 0.00006 0.00000 0.00762 0.00759 0.07921 D33 -0.56978 -0.00065 0.00000 -0.02010 -0.02008 -0.58986 D34 2.82840 -0.00056 0.00000 -0.01653 -0.01649 2.81191 D35 1.12913 -0.00018 0.00000 -0.00613 -0.00617 1.12296 D36 -1.75588 -0.00009 0.00000 -0.00255 -0.00258 -1.75846 D37 -1.68856 0.00051 0.00000 0.01115 0.01114 -1.67742 D38 2.59627 0.00052 0.00000 0.00970 0.00968 2.60596 D39 0.41924 0.00072 0.00000 0.01396 0.01393 0.43317 D40 1.07762 -0.00011 0.00000 -0.01307 -0.01308 1.06454 D41 -0.92074 -0.00010 0.00000 -0.01452 -0.01453 -0.93527 D42 -3.09777 0.00010 0.00000 -0.01026 -0.01029 -3.10806 D43 2.84508 -0.00002 0.00000 -0.00543 -0.00544 2.83963 D44 0.84672 -0.00001 0.00000 -0.00688 -0.00689 0.83982 D45 -1.33031 0.00019 0.00000 -0.00262 -0.00265 -1.33296 D46 -1.06046 -0.00013 0.00000 -0.00313 -0.00313 -1.06358 D47 2.98434 -0.00016 0.00000 -0.00719 -0.00733 2.97701 D48 0.88617 -0.00011 0.00000 -0.00163 -0.00164 0.88454 D49 3.10768 0.00010 0.00000 -0.00357 -0.00354 3.10414 D50 0.86930 0.00008 0.00000 -0.00763 -0.00774 0.86155 D51 -1.22887 0.00012 0.00000 -0.00207 -0.00205 -1.23093 D52 1.05924 0.00033 0.00000 -0.00541 -0.00537 1.05387 D53 -1.17915 0.00030 0.00000 -0.00947 -0.00957 -1.18872 D54 3.00587 0.00035 0.00000 -0.00391 -0.00388 3.00199 D55 -1.67535 -0.00009 0.00000 0.02367 0.02383 -1.65151 D56 0.19775 -0.00024 0.00000 -0.00113 -0.00115 0.19660 D57 -1.85754 -0.00036 0.00000 -0.00390 -0.00389 -1.86143 D58 2.39095 -0.00032 0.00000 -0.00352 -0.00352 2.38743 D59 2.29201 -0.00025 0.00000 -0.00001 -0.00004 2.29197 D60 0.23672 -0.00037 0.00000 -0.00278 -0.00278 0.23394 D61 -1.79798 -0.00032 0.00000 -0.00240 -0.00240 -1.80038 D62 -1.96660 -0.00027 0.00000 0.00145 0.00142 -1.96517 D63 2.26130 -0.00039 0.00000 -0.00132 -0.00132 2.25998 D64 0.22661 -0.00035 0.00000 -0.00094 -0.00094 0.22566 D65 -0.17710 0.00026 0.00000 -0.00005 -0.00003 -0.17713 D66 2.96541 0.00026 0.00000 0.00510 0.00515 2.97056 D67 0.19738 -0.00037 0.00000 -0.00804 -0.00806 0.18932 D68 -2.95021 -0.00042 0.00000 -0.01107 -0.01108 -2.96129 D69 0.08814 -0.00010 0.00000 0.00703 0.00702 0.09516 D70 -1.77994 0.00051 0.00000 0.02628 0.02638 -1.75356 D71 1.87638 0.00016 0.00000 -0.00093 -0.00095 1.87543 D72 1.83450 -0.00016 0.00000 0.03950 0.03942 1.87392 D73 -0.03358 0.00045 0.00000 0.05875 0.05879 0.02520 D74 -2.66045 0.00010 0.00000 0.03153 0.03146 -2.62899 D75 -1.75550 -0.00039 0.00000 -0.00482 -0.00480 -1.76029 D76 2.65961 0.00022 0.00000 0.01443 0.01457 2.67417 D77 0.03275 -0.00012 0.00000 -0.01278 -0.01276 0.01998 D78 -0.71330 -0.00004 0.00000 -0.00997 -0.00953 -0.72283 D79 2.92578 0.00022 0.00000 0.03785 0.03799 2.96377 D80 -1.83282 -0.00027 0.00000 -0.00519 -0.00522 -1.83804 D81 1.30775 -0.00027 0.00000 -0.01098 -0.01103 1.29672 D82 0.08603 -0.00008 0.00000 0.00837 0.00832 0.09435 D83 -3.05659 -0.00009 0.00000 0.00259 0.00251 -3.05408 D84 2.81682 -0.00026 0.00000 -0.03076 -0.03055 2.78627 D85 -0.32580 -0.00027 0.00000 -0.03654 -0.03636 -0.36216 D86 1.80419 0.00024 0.00000 0.00258 0.00251 1.80670 D87 -1.33068 0.00030 0.00000 0.00599 0.00592 -1.32475 D88 -0.14057 0.00029 0.00000 0.01318 0.01319 -0.12739 D89 3.00775 0.00034 0.00000 0.01659 0.01660 3.02435 D90 -2.80487 -0.00017 0.00000 -0.01491 -0.01486 -2.81973 D91 0.34345 -0.00012 0.00000 -0.01150 -0.01145 0.33200 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.025137 0.001800 NO RMS Displacement 0.006425 0.001200 NO Predicted change in Energy=-6.203774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313501 1.614655 0.270877 2 6 0 -0.967053 1.426600 -0.241939 3 6 0 0.763890 -0.691583 -0.245979 4 6 0 1.191338 0.521597 0.287526 5 1 0 0.699320 2.617322 0.433537 6 1 0 -1.609965 2.292550 -0.393574 7 1 0 1.490581 -1.487573 -0.390643 8 1 0 2.248589 0.682260 0.481210 9 6 0 -0.687820 -1.111669 -0.133136 10 1 0 -0.782699 -1.769331 0.740702 11 1 0 -0.966961 -1.728154 -0.994351 12 6 0 -1.649137 0.099717 0.023552 13 1 0 -2.011766 0.141121 1.059340 14 1 0 -2.538524 -0.020017 -0.603184 15 8 0 1.632782 1.995840 -2.611535 16 6 0 0.519836 -0.029914 -2.397141 17 6 0 -0.443225 0.981594 -2.389081 18 1 0 0.374748 -1.063043 -2.687256 19 1 0 -1.488305 0.878650 -2.652147 20 6 0 1.834386 0.611202 -2.618488 21 8 0 2.924225 0.130057 -2.777257 22 6 0 0.257020 2.260952 -2.633103 23 8 0 -0.170313 3.369075 -2.815388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392178 0.000000 3 C 2.405977 2.735485 0.000000 4 C 1.402017 2.399586 1.392532 0.000000 5 H 1.086580 2.156590 3.378574 2.157652 0.000000 6 H 2.144937 1.089127 3.816021 3.383411 2.474346 7 H 3.383334 3.815034 1.087478 2.141547 4.260931 8 H 2.158279 3.378955 2.149554 1.086787 2.479308 9 C 2.932356 2.555899 1.515476 2.525024 4.018787 10 H 3.588001 3.348663 2.127679 3.057865 4.640415 11 H 3.796676 3.243238 2.151833 3.370881 4.868112 12 C 2.491617 1.515369 2.553724 2.883742 3.467228 13 H 2.863536 2.106468 3.178289 3.316675 3.724672 14 H 3.401497 2.166269 3.388884 3.872800 4.302787 15 O 3.192820 3.563447 3.684164 3.282197 3.245004 16 C 3.140939 2.996192 2.263816 2.821793 3.879794 17 C 2.837036 2.254472 2.974817 3.169798 3.456614 18 H 3.990534 3.738760 2.499849 3.468029 4.836297 19 H 3.511734 2.526075 3.650706 3.993701 4.162947 20 C 3.415910 3.763100 2.910672 2.977660 3.824624 21 O 4.279139 4.821919 3.427756 3.542471 4.630970 22 C 2.975565 2.812857 3.830501 3.525391 3.118799 23 O 3.582890 3.321242 4.895257 4.426094 3.446289 6 7 8 9 10 6 H 0.000000 7 H 4.889042 0.000000 8 H 4.271618 2.458227 0.000000 9 C 3.536508 2.225544 3.495440 0.000000 10 H 4.297653 2.554826 3.907217 1.097776 0.000000 11 H 4.115877 2.542018 4.281021 1.095292 1.745296 12 C 2.232497 3.542441 3.967503 1.554394 2.181366 13 H 2.626984 4.125716 4.333323 2.178146 2.293897 14 H 2.500825 4.293319 4.958382 2.199490 2.819405 15 O 3.939898 4.133612 3.416106 4.602636 5.590040 16 C 3.734189 2.663297 3.432300 2.784663 3.816835 17 C 2.657431 3.718891 3.946395 3.087210 4.180714 18 H 4.523280 2.588385 4.073885 2.766757 3.686383 19 H 2.667408 4.425740 4.880663 3.308710 4.361319 20 C 4.431787 3.079992 3.128057 3.937865 4.878548 21 O 5.560324 3.219936 3.373280 4.645442 5.452064 22 C 2.915840 4.538914 4.019647 4.303154 5.357868 23 O 3.016072 5.676707 4.892609 5.247796 6.278854 11 12 13 14 15 11 H 0.000000 12 C 2.200592 0.000000 13 H 2.967061 1.098212 0.000000 14 H 2.353838 1.094597 1.751407 0.000000 15 O 4.821003 4.616271 5.495273 5.049450 0.000000 16 C 2.657518 3.252846 4.287834 3.545694 2.321269 17 C 3.092298 2.837734 3.880506 2.929665 2.321202 18 H 2.260195 3.577234 4.602439 3.730739 3.308344 19 H 3.132971 2.791410 3.820091 2.471601 3.315259 20 C 3.994740 4.401924 5.342311 4.856154 1.399255 21 O 4.666158 5.362938 6.251689 5.881390 2.275178 22 C 4.482923 3.919463 4.824438 4.139862 1.401239 23 O 5.471066 4.575501 5.368813 4.689160 2.275628 16 17 18 19 20 16 C 0.000000 17 C 1.396674 0.000000 18 H 1.082854 2.222280 0.000000 19 H 2.218816 1.082587 2.691165 0.000000 20 C 1.479211 2.318907 2.222243 3.333608 0.000000 21 O 2.439501 3.495070 2.816278 4.477328 1.201856 22 C 2.317934 1.478731 3.326520 2.226495 2.282537 23 O 3.493474 2.440550 4.467346 2.822405 3.415180 21 22 23 21 O 0.000000 22 C 3.416940 0.000000 23 O 4.479828 1.201573 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894008 -0.607213 1.489670 2 6 0 1.265016 -1.342580 0.367284 3 6 0 1.346192 1.387905 0.223275 4 6 0 0.957384 0.791643 1.420123 5 1 0 0.354080 -1.081663 2.304550 6 1 0 1.087417 -2.417057 0.354851 7 1 0 1.233745 2.463701 0.110897 8 1 0 0.481932 1.391761 2.191427 9 6 0 2.365390 0.715686 -0.674513 10 1 0 3.349816 1.146958 -0.450856 11 1 0 2.166580 0.968939 -1.721414 12 6 0 2.416301 -0.824465 -0.470836 13 1 0 3.334798 -1.086725 0.071061 14 1 0 2.472679 -1.346786 -1.431119 15 8 0 -2.048850 -0.032691 0.392577 16 6 0 -0.392985 0.707310 -1.056146 17 6 0 -0.357305 -0.688908 -1.055191 18 1 0 -0.055023 1.365467 -1.846831 19 1 0 0.035083 -1.324178 -1.839066 20 6 0 -1.521975 1.122590 -0.195338 21 8 0 -1.975374 2.212377 0.031044 22 6 0 -1.480520 -1.159474 -0.216382 23 8 0 -1.902045 -2.266609 -0.015518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259910 0.8524878 0.6499142 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.5551768942 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= 215 RedAO= T EigKep= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000338 -0.000126 -0.000851 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.682774253 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.000740233 0.000537543 -0.000199443 2 6 -0.000344171 -0.000456063 0.000875699 3 6 -0.000795460 0.001222540 -0.002054772 4 6 0.000683719 0.000087207 0.000898675 5 1 -0.000071817 0.000037714 0.000166476 6 1 0.000850236 -0.001055481 -0.000388203 7 1 0.000035445 0.000018611 -0.000024652 8 1 -0.000066364 0.000000361 0.000231225 9 6 -0.000170492 -0.001057803 0.000273207 10 1 0.000190279 0.000434722 0.000443969 11 1 -0.000350984 -0.000579037 0.000434912 12 6 -0.000646972 -0.000001758 0.000140107 13 1 -0.000525385 -0.000225583 -0.000108827 14 1 0.000121744 0.000074830 -0.000450369 15 8 -0.000045027 0.000113223 -0.000959846 16 6 0.000008179 -0.000611423 -0.000227920 17 6 -0.000071943 0.000190818 -0.000167316 18 1 -0.000436690 0.000861981 0.000510982 19 1 0.000381780 -0.000048879 0.000124679 20 6 0.000112175 0.000058576 -0.000036514 21 8 0.000043186 0.000007724 0.000307129 22 6 0.000429480 0.000334551 0.000003487 23 8 -0.000071151 0.000055628 0.000207313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002054772 RMS 0.000513980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769347 RMS 0.000234429 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02201 0.00449 0.00482 0.01043 0.01189 Eigenvalues --- 0.01274 0.01569 0.01698 0.01755 0.01840 Eigenvalues --- 0.02486 0.02865 0.03026 0.03110 0.03273 Eigenvalues --- 0.03463 0.03536 0.03941 0.04292 0.04567 Eigenvalues --- 0.04786 0.05320 0.05740 0.06340 0.08172 Eigenvalues --- 0.08383 0.08458 0.08764 0.09288 0.11190 Eigenvalues --- 0.11276 0.11486 0.11910 0.13282 0.14800 Eigenvalues --- 0.15414 0.18257 0.18980 0.21849 0.22792 Eigenvalues --- 0.24421 0.24841 0.25392 0.27502 0.28520 Eigenvalues --- 0.29458 0.30261 0.31481 0.31751 0.32902 Eigenvalues --- 0.33046 0.33306 0.34176 0.35866 0.35884 Eigenvalues --- 0.36022 0.36582 0.46016 0.48849 0.52841 Eigenvalues --- 0.58527 0.93167 0.941941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R12 D39 1 0.57831 0.46193 -0.18949 0.15714 -0.14722 D37 D2 R2 D38 D74 1 -0.14334 -0.13852 0.13649 -0.13256 -0.13126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04819 -0.07862 -0.00050 -0.02201 2 R2 -0.03853 0.13649 -0.00022 0.00449 3 R3 -0.00018 0.00049 0.00061 0.00482 4 R4 -0.00072 0.00493 -0.00006 0.01043 5 R5 0.01952 -0.01181 -0.00010 0.01189 6 R6 -0.37326 0.46193 -0.00011 0.01274 7 R7 0.05486 -0.07798 -0.00003 0.01569 8 R8 0.00229 -0.00009 0.00037 0.01698 9 R9 0.01838 -0.01796 0.00002 0.01755 10 R10 -0.46468 0.57831 0.00009 0.01840 11 R11 -0.00027 0.00142 -0.00012 0.02486 12 R12 -0.07070 0.15714 -0.00023 0.02865 13 R13 -0.00164 0.00001 0.00006 0.03026 14 R14 0.00054 0.00132 0.00046 0.03110 15 R15 0.00276 0.01590 0.00042 0.03273 16 R16 -0.00182 0.00081 -0.00036 0.03463 17 R17 0.00083 -0.00012 0.00001 0.03536 18 R18 0.00477 0.00350 -0.00011 0.03941 19 R19 0.00258 -0.00166 -0.00025 0.04292 20 R20 0.06168 -0.07814 0.00021 0.04567 21 R21 0.00901 -0.00783 -0.00019 0.04786 22 R22 0.01722 -0.00650 -0.00002 0.05320 23 R23 0.00598 -0.00119 -0.00003 0.05740 24 R24 0.01383 -0.00079 -0.00007 0.06340 25 R25 -0.00179 0.00082 -0.00044 0.08172 26 R26 -0.00167 0.00064 0.00005 0.08383 27 A1 -0.01266 0.02071 -0.00014 0.08458 28 A2 0.00408 0.00744 -0.00010 0.08764 29 A3 0.01995 -0.01913 -0.00007 0.09288 30 A4 -0.00860 0.03331 0.00004 0.11190 31 A5 -0.03458 0.02673 -0.00010 0.11276 32 A6 0.02506 -0.08131 -0.00050 0.11486 33 A7 -0.01707 -0.00962 0.00014 0.11910 34 A8 0.07431 -0.02519 -0.00007 0.13282 35 A9 0.02624 0.00126 0.00095 0.14800 36 A10 -0.00328 0.01936 -0.00072 0.15414 37 A11 -0.03913 0.02272 0.00062 0.18257 38 A12 0.05537 -0.08524 -0.00039 0.18980 39 A13 -0.01067 0.01112 0.00055 0.21849 40 A14 0.02260 -0.00563 0.00010 0.22792 41 A15 0.05385 -0.04116 -0.00061 0.24421 42 A16 -0.00753 0.01283 0.00038 0.24841 43 A17 0.01452 -0.01844 -0.00006 0.25392 44 A18 0.00583 0.00654 0.00081 0.27502 45 A19 -0.05478 0.04462 0.00017 0.28520 46 A20 0.00260 -0.01154 -0.00073 0.29458 47 A21 -0.00269 -0.00710 -0.00063 0.30261 48 A22 -0.00854 0.02680 0.00005 0.31481 49 A23 0.00726 -0.00064 0.00030 0.31751 50 A24 0.00440 -0.01026 -0.00008 0.32902 51 A25 -0.00176 0.00042 -0.00056 0.33046 52 A26 -0.00765 0.02043 0.00088 0.33306 53 A27 0.00876 -0.01079 -0.00020 0.34176 54 A28 -0.00801 -0.00526 -0.00003 0.35866 55 A29 0.00430 -0.01309 -0.00007 0.35884 56 A30 -0.00109 0.00403 -0.00037 0.36022 57 A31 0.00528 0.00254 -0.00005 0.36582 58 A32 0.01626 -0.01023 -0.00036 0.46016 59 A33 0.00974 -0.01434 0.00070 0.48849 60 A34 0.08896 -0.06872 0.00011 0.52841 61 A35 0.03507 -0.02284 0.00083 0.58527 62 A36 -0.03733 0.00858 -0.00001 0.93167 63 A37 -0.01405 0.01037 0.00007 0.94194 64 A38 -0.01645 0.03592 0.000001000.00000 65 A39 0.02996 -0.00767 0.000001000.00000 66 A40 0.06374 -0.07540 0.000001000.00000 67 A41 0.05177 -0.02760 0.000001000.00000 68 A42 -0.04667 0.02419 0.000001000.00000 69 A43 -0.00095 0.01449 0.000001000.00000 70 A44 -0.02392 0.01764 0.000001000.00000 71 A45 -0.00886 0.05843 0.000001000.00000 72 A46 0.00721 -0.00052 0.000001000.00000 73 A47 -0.00017 0.00041 0.000001000.00000 74 A48 -0.00702 0.00020 0.000001000.00000 75 A49 0.00174 -0.00354 0.000001000.00000 76 A50 0.00308 0.00302 0.000001000.00000 77 A51 -0.00482 0.00060 0.000001000.00000 78 D1 -0.03567 -0.03070 0.000001000.00000 79 D2 0.10120 -0.13852 0.000001000.00000 80 D3 0.06585 -0.10072 0.000001000.00000 81 D4 0.01883 0.00761 0.000001000.00000 82 D5 0.15571 -0.10021 0.000001000.00000 83 D6 0.12036 -0.06241 0.000001000.00000 84 D7 -0.01168 0.03254 0.000001000.00000 85 D8 0.04413 0.03752 0.000001000.00000 86 D9 -0.06351 -0.00929 0.000001000.00000 87 D10 -0.00771 -0.00430 0.000001000.00000 88 D11 0.12312 -0.08995 0.000001000.00000 89 D12 -0.01746 0.02681 0.000001000.00000 90 D13 -0.06841 0.09213 0.000001000.00000 91 D14 -0.06186 0.08081 0.000001000.00000 92 D15 -0.05471 0.07509 0.000001000.00000 93 D16 0.06311 -0.02517 0.000001000.00000 94 D17 0.06966 -0.03649 0.000001000.00000 95 D18 0.07682 -0.04221 0.000001000.00000 96 D19 -0.03256 0.00514 0.000001000.00000 97 D20 -0.02601 -0.00618 0.000001000.00000 98 D21 -0.01886 -0.01190 0.000001000.00000 99 D22 0.02008 0.02647 0.000001000.00000 100 D23 0.00616 0.01735 0.000001000.00000 101 D24 -0.00537 0.02315 0.000001000.00000 102 D25 0.04046 0.03013 0.000001000.00000 103 D26 0.02654 0.02101 0.000001000.00000 104 D27 0.01502 0.02682 0.000001000.00000 105 D28 0.04418 0.01540 0.000001000.00000 106 D29 0.03025 0.00628 0.000001000.00000 107 D30 0.01873 0.01209 0.000001000.00000 108 D31 0.03667 -0.02881 0.000001000.00000 109 D32 -0.02045 -0.03000 0.000001000.00000 110 D33 -0.11168 0.12006 0.000001000.00000 111 D34 -0.16879 0.11887 0.000001000.00000 112 D35 -0.02293 0.02419 0.000001000.00000 113 D36 -0.08005 0.02301 0.000001000.00000 114 D37 0.12960 -0.14334 0.000001000.00000 115 D38 0.12098 -0.13256 0.000001000.00000 116 D39 0.13151 -0.14722 0.000001000.00000 117 D40 -0.01351 0.00394 0.000001000.00000 118 D41 -0.02214 0.01472 0.000001000.00000 119 D42 -0.01160 0.00006 0.000001000.00000 120 D43 0.03839 -0.02214 0.000001000.00000 121 D44 0.02977 -0.01135 0.000001000.00000 122 D45 0.04030 -0.02602 0.000001000.00000 123 D46 0.04943 -0.02284 0.000001000.00000 124 D47 0.05452 -0.00369 0.000001000.00000 125 D48 0.05061 -0.02472 0.000001000.00000 126 D49 0.03156 -0.01807 0.000001000.00000 127 D50 0.03664 0.00107 0.000001000.00000 128 D51 0.03274 -0.01995 0.000001000.00000 129 D52 0.02816 -0.02012 0.000001000.00000 130 D53 0.03325 -0.00097 0.000001000.00000 131 D54 0.02934 -0.02200 0.000001000.00000 132 D55 0.21102 -0.10538 0.000001000.00000 133 D56 -0.04331 0.04656 0.000001000.00000 134 D57 -0.05235 0.05605 0.000001000.00000 135 D58 -0.06075 0.05852 0.000001000.00000 136 D59 -0.04256 0.04235 0.000001000.00000 137 D60 -0.05160 0.05184 0.000001000.00000 138 D61 -0.06000 0.05431 0.000001000.00000 139 D62 -0.03208 0.03562 0.000001000.00000 140 D63 -0.04112 0.04512 0.000001000.00000 141 D64 -0.04952 0.04759 0.000001000.00000 142 D65 0.04598 0.04875 0.000001000.00000 143 D66 0.04324 0.03452 0.000001000.00000 144 D67 -0.04727 -0.05229 0.000001000.00000 145 D68 -0.04795 -0.04306 0.000001000.00000 146 D69 -0.03296 -0.00366 0.000001000.00000 147 D70 -0.11990 0.09225 0.000001000.00000 148 D71 0.03638 -0.03182 0.000001000.00000 149 D72 0.07646 -0.10310 0.000001000.00000 150 D73 -0.01049 -0.00719 0.000001000.00000 151 D74 0.14579 -0.13126 0.000001000.00000 152 D75 -0.07071 0.02375 0.000001000.00000 153 D76 -0.15765 0.11965 0.000001000.00000 154 D77 -0.00137 -0.00442 0.000001000.00000 155 D78 0.07604 -0.05658 0.000001000.00000 156 D79 0.23929 -0.18949 0.000001000.00000 157 D80 -0.04879 -0.00382 0.000001000.00000 158 D81 -0.04567 0.01213 0.000001000.00000 159 D82 -0.02835 -0.02549 0.000001000.00000 160 D83 -0.02524 -0.00954 0.000001000.00000 161 D84 -0.16971 0.08186 0.000001000.00000 162 D85 -0.16660 0.09781 0.000001000.00000 163 D86 0.08179 0.01746 0.000001000.00000 164 D87 0.08250 0.00706 0.000001000.00000 165 D88 0.03063 0.03272 0.000001000.00000 166 D89 0.03135 0.02232 0.000001000.00000 167 D90 0.18281 -0.08387 0.000001000.00000 168 D91 0.18352 -0.09427 0.000001000.00000 RFO step: Lambda0=1.151044739D-05 Lambda=-1.51507740D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00953576 RMS(Int)= 0.00007562 Iteration 2 RMS(Cart)= 0.00008029 RMS(Int)= 0.00003472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63084 0.00050 0.00000 -0.00403 -0.00403 2.62681 R2 2.64943 -0.00029 0.00000 0.00338 0.00340 2.65283 R3 2.05334 0.00004 0.00000 0.00014 0.00014 2.05348 R4 2.05815 -0.00065 0.00000 -0.00351 -0.00348 2.05468 R5 2.86363 0.00056 0.00000 -0.00266 -0.00269 2.86094 R6 4.26034 0.00052 0.00000 0.03723 0.03724 4.29758 R7 2.63150 0.00060 0.00000 -0.00286 -0.00285 2.62865 R8 2.05504 0.00001 0.00000 -0.00006 -0.00006 2.05497 R9 2.86383 0.00077 0.00000 -0.00056 -0.00054 2.86330 R10 4.27799 0.00000 0.00000 0.00624 0.00625 4.28424 R11 2.05373 -0.00002 0.00000 -0.00021 -0.00021 2.05352 R12 8.54776 -0.00075 0.00000 0.02478 0.02475 8.57251 R13 2.07450 0.00008 0.00000 0.00038 0.00038 2.07488 R14 2.06980 0.00006 0.00000 0.00067 0.00067 2.07048 R15 2.93738 0.00005 0.00000 0.00239 0.00239 2.93977 R16 2.07532 0.00006 0.00000 0.00009 0.00009 2.07541 R17 2.06849 0.00015 0.00000 0.00055 0.00055 2.06904 R18 2.64421 0.00012 0.00000 -0.00015 -0.00015 2.64406 R19 2.64796 -0.00007 0.00000 0.00050 0.00049 2.64845 R20 2.63933 -0.00003 0.00000 -0.00219 -0.00217 2.63716 R21 2.04630 -0.00026 0.00000 0.00052 0.00055 2.04685 R22 2.79530 0.00027 0.00000 0.00172 0.00172 2.79703 R23 2.04579 -0.00039 0.00000 -0.00219 -0.00219 2.04361 R24 2.79440 0.00049 0.00000 -0.00037 -0.00037 2.79403 R25 2.27118 0.00000 0.00000 -0.00008 -0.00008 2.27110 R26 2.27064 0.00004 0.00000 0.00009 0.00009 2.27074 A1 2.06574 -0.00020 0.00000 0.00434 0.00425 2.06999 A2 2.10180 0.00009 0.00000 -0.00127 -0.00133 2.10047 A3 2.08900 0.00013 0.00000 0.00124 0.00121 2.09022 A4 2.07928 -0.00018 0.00000 -0.00686 -0.00689 2.07239 A5 2.05756 0.00044 0.00000 0.01236 0.01227 2.06983 A6 1.73530 -0.00002 0.00000 -0.01519 -0.01514 1.72016 A7 2.04304 -0.00028 0.00000 0.00068 0.00071 2.04374 A8 1.73301 -0.00011 0.00000 0.00619 0.00616 1.73916 A9 1.66956 0.00018 0.00000 -0.00346 -0.00344 1.66613 A10 2.07548 -0.00020 0.00000 0.00155 0.00156 2.07705 A11 2.10251 0.00028 0.00000 -0.00083 -0.00088 2.10163 A12 1.71379 0.00021 0.00000 0.00104 0.00104 1.71484 A13 2.03435 -0.00025 0.00000 -0.00134 -0.00131 2.03304 A14 1.73105 -0.00016 0.00000 -0.00598 -0.00598 1.72507 A15 1.61932 0.00038 0.00000 0.00636 0.00638 1.62569 A16 2.07428 -0.00024 0.00000 -0.00453 -0.00456 2.06971 A17 2.08975 0.00004 0.00000 -0.00006 -0.00006 2.08968 A18 2.08942 0.00020 0.00000 0.00204 0.00203 2.09145 A19 0.67893 0.00015 0.00000 -0.00313 -0.00313 0.67580 A20 1.88402 0.00014 0.00000 -0.00481 -0.00479 1.87923 A21 1.91942 0.00016 0.00000 -0.00093 -0.00092 1.91850 A22 1.96482 -0.00025 0.00000 0.00576 0.00569 1.97051 A23 1.84073 -0.00006 0.00000 0.00058 0.00056 1.84130 A24 1.91048 0.00001 0.00000 -0.00241 -0.00235 1.90813 A25 1.93938 0.00002 0.00000 0.00125 0.00124 1.94061 A26 1.96748 -0.00023 0.00000 -0.00354 -0.00370 1.96378 A27 1.85548 0.00001 0.00000 0.00055 0.00060 1.85608 A28 1.94034 0.00019 0.00000 0.00059 0.00065 1.94099 A29 1.90569 0.00012 0.00000 -0.00011 -0.00004 1.90565 A30 1.93857 -0.00001 0.00000 0.00307 0.00309 1.94167 A31 1.85028 -0.00007 0.00000 -0.00051 -0.00054 1.84974 A32 1.90562 -0.00002 0.00000 -0.00091 -0.00091 1.90471 A33 1.85514 -0.00020 0.00000 0.00167 0.00163 1.85677 A34 1.56097 -0.00001 0.00000 0.00515 0.00516 1.56613 A35 1.74474 0.00027 0.00000 -0.00327 -0.00325 1.74148 A36 2.21446 0.00002 0.00000 0.00058 0.00060 2.21505 A37 1.87523 -0.00006 0.00000 -0.00214 -0.00215 1.87308 A38 2.08575 0.00002 0.00000 -0.00051 -0.00052 2.08523 A39 1.88458 -0.00001 0.00000 -0.00359 -0.00363 1.88096 A40 1.59670 -0.00020 0.00000 -0.00656 -0.00656 1.59013 A41 1.66736 0.00037 0.00000 0.00416 0.00417 1.67153 A42 2.20853 -0.00003 0.00000 -0.00214 -0.00217 2.20636 A43 1.87455 -0.00002 0.00000 0.00241 0.00241 1.87696 A44 2.09360 0.00000 0.00000 0.00338 0.00338 2.09698 A45 0.66834 0.00018 0.00000 0.00224 0.00224 0.67058 A46 1.87560 0.00011 0.00000 0.00140 0.00140 1.87700 A47 2.12640 -0.00005 0.00000 -0.00031 -0.00031 2.12609 A48 2.28116 -0.00006 0.00000 -0.00107 -0.00108 2.28008 A49 1.87413 0.00004 0.00000 -0.00051 -0.00051 1.87362 A50 2.12468 0.00006 0.00000 0.00007 0.00007 2.12475 A51 2.28433 -0.00010 0.00000 0.00049 0.00048 2.28481 D1 -2.99032 0.00008 0.00000 -0.00861 -0.00873 -2.99904 D2 0.63734 0.00019 0.00000 -0.02241 -0.02253 0.61480 D3 -1.13578 -0.00013 0.00000 -0.01308 -0.01305 -1.14883 D4 -0.09537 0.00015 0.00000 0.01115 0.01107 -0.08430 D5 -2.75091 0.00026 0.00000 -0.00264 -0.00273 -2.75364 D6 1.75916 -0.00006 0.00000 0.00668 0.00675 1.76591 D7 0.03515 0.00009 0.00000 0.01405 0.01402 0.04917 D8 2.91651 0.00013 0.00000 0.00343 0.00347 2.91998 D9 -2.86165 0.00002 0.00000 -0.00520 -0.00529 -2.86694 D10 0.01972 0.00006 0.00000 -0.01582 -0.01584 0.00387 D11 2.06939 -0.00010 0.00000 -0.01507 -0.01503 2.05436 D12 -1.55430 -0.00002 0.00000 0.00183 0.00179 -1.55251 D13 -0.73054 -0.00007 0.00000 0.03074 0.03073 -0.69980 D14 1.35678 -0.00004 0.00000 0.02892 0.02895 1.38573 D15 -2.92042 -0.00002 0.00000 0.02892 0.02897 -2.89144 D16 2.88701 0.00002 0.00000 0.01943 0.01935 2.90636 D17 -1.30885 0.00004 0.00000 0.01762 0.01756 -1.29129 D18 0.69714 0.00006 0.00000 0.01762 0.01759 0.71472 D19 1.08121 0.00011 0.00000 0.01409 0.01403 1.09524 D20 -3.11465 0.00014 0.00000 0.01228 0.01224 -3.10241 D21 -1.10867 0.00016 0.00000 0.01228 0.01226 -1.09640 D22 0.89786 0.00035 0.00000 0.01175 0.01174 0.90961 D23 -3.12709 0.00022 0.00000 0.00544 0.00546 -3.12163 D24 -1.02769 0.00023 0.00000 0.00838 0.00838 -1.01931 D25 3.02402 0.00013 0.00000 0.00185 0.00182 3.02584 D26 -1.00093 0.00000 0.00000 -0.00446 -0.00446 -1.00539 D27 1.09846 0.00001 0.00000 -0.00152 -0.00154 1.09693 D28 -1.18839 -0.00014 0.00000 0.00298 0.00296 -1.18543 D29 1.06984 -0.00027 0.00000 -0.00333 -0.00332 1.06652 D30 -3.11395 -0.00026 0.00000 -0.00040 -0.00040 -3.11435 D31 2.96062 0.00008 0.00000 -0.00581 -0.00575 2.95487 D32 0.07921 0.00007 0.00000 0.00512 0.00513 0.08434 D33 -0.58986 -0.00044 0.00000 -0.00782 -0.00777 -0.59763 D34 2.81191 -0.00045 0.00000 0.00312 0.00311 2.81502 D35 1.12296 0.00020 0.00000 0.00015 0.00021 1.12317 D36 -1.75846 0.00019 0.00000 0.01109 0.01109 -1.74737 D37 -1.67742 0.00058 0.00000 0.01840 0.01843 -1.65899 D38 2.60596 0.00050 0.00000 0.02084 0.02085 2.62681 D39 0.43317 0.00053 0.00000 0.01573 0.01578 0.44895 D40 1.06454 0.00008 0.00000 0.01709 0.01711 1.08164 D41 -0.93527 0.00000 0.00000 0.01953 0.01953 -0.91574 D42 -3.10806 0.00003 0.00000 0.01442 0.01446 -3.09360 D43 2.83963 0.00005 0.00000 0.01345 0.01347 2.85310 D44 0.83982 -0.00003 0.00000 0.01589 0.01589 0.85572 D45 -1.33296 0.00001 0.00000 0.01078 0.01082 -1.32214 D46 -1.06358 -0.00013 0.00000 0.00331 0.00335 -1.06023 D47 2.97701 -0.00011 0.00000 0.00044 0.00045 2.97746 D48 0.88454 -0.00015 0.00000 0.00024 0.00026 0.88480 D49 3.10414 0.00006 0.00000 0.00299 0.00301 3.10715 D50 0.86155 0.00009 0.00000 0.00012 0.00011 0.86166 D51 -1.23093 0.00005 0.00000 -0.00008 -0.00007 -1.23100 D52 1.05387 0.00026 0.00000 0.00387 0.00389 1.05775 D53 -1.18872 0.00028 0.00000 0.00100 0.00098 -1.18774 D54 3.00199 0.00024 0.00000 0.00080 0.00080 3.00279 D55 -1.65151 -0.00022 0.00000 -0.00511 -0.00512 -1.65663 D56 0.19660 -0.00036 0.00000 -0.02555 -0.02554 0.17106 D57 -1.86143 -0.00031 0.00000 -0.02398 -0.02398 -1.88541 D58 2.38743 -0.00030 0.00000 -0.02507 -0.02510 2.36233 D59 2.29197 -0.00034 0.00000 -0.02954 -0.02952 2.26245 D60 0.23394 -0.00029 0.00000 -0.02797 -0.02796 0.20598 D61 -1.80038 -0.00028 0.00000 -0.02906 -0.02908 -1.82946 D62 -1.96517 -0.00040 0.00000 -0.02956 -0.02953 -1.99470 D63 2.25998 -0.00035 0.00000 -0.02799 -0.02797 2.23201 D64 0.22566 -0.00033 0.00000 -0.02908 -0.02910 0.19657 D65 -0.17713 0.00031 0.00000 0.00045 0.00046 -0.17668 D66 2.97056 0.00023 0.00000 -0.00219 -0.00218 2.96838 D67 0.18932 -0.00028 0.00000 -0.00164 -0.00164 0.18768 D68 -2.96129 -0.00017 0.00000 0.00393 0.00392 -2.95737 D69 0.09516 -0.00014 0.00000 -0.00963 -0.00962 0.08555 D70 -1.75356 0.00017 0.00000 0.00357 0.00357 -1.74999 D71 1.87543 0.00026 0.00000 -0.00540 -0.00540 1.87003 D72 1.87392 -0.00030 0.00000 -0.00113 -0.00111 1.87281 D73 0.02520 0.00001 0.00000 0.01208 0.01207 0.03727 D74 -2.62899 0.00010 0.00000 0.00310 0.00310 -2.62589 D75 -1.76029 -0.00034 0.00000 -0.00580 -0.00579 -1.76608 D76 2.67417 -0.00003 0.00000 0.00740 0.00740 2.68157 D77 0.01998 0.00006 0.00000 -0.00157 -0.00157 0.01841 D78 -0.72283 -0.00010 0.00000 -0.01016 -0.01016 -0.73298 D79 2.96377 -0.00004 0.00000 -0.00465 -0.00464 2.95913 D80 -1.83804 -0.00011 0.00000 0.00097 0.00099 -1.83705 D81 1.29672 -0.00002 0.00000 0.00393 0.00395 1.30066 D82 0.09435 -0.00023 0.00000 0.00082 0.00081 0.09516 D83 -3.05408 -0.00014 0.00000 0.00377 0.00376 -3.05031 D84 2.78627 -0.00026 0.00000 -0.00303 -0.00303 2.78324 D85 -0.36216 -0.00017 0.00000 -0.00008 -0.00008 -0.36224 D86 1.80670 0.00024 0.00000 0.00012 0.00010 1.80680 D87 -1.32475 0.00011 0.00000 -0.00614 -0.00616 -1.33091 D88 -0.12739 0.00012 0.00000 0.00188 0.00189 -0.12550 D89 3.02435 -0.00001 0.00000 -0.00438 -0.00437 3.01998 D90 -2.81973 0.00022 0.00000 -0.00458 -0.00459 -2.82432 D91 0.33200 0.00009 0.00000 -0.01084 -0.01085 0.32116 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.046164 0.001800 NO RMS Displacement 0.009550 0.001200 NO Predicted change in Energy=-7.134993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311541 1.613232 0.267360 2 6 0 -0.973212 1.423025 -0.228080 3 6 0 0.764015 -0.689927 -0.247480 4 6 0 1.193326 0.521064 0.285568 5 1 0 0.692787 2.617117 0.433738 6 1 0 -1.612927 2.290815 -0.369145 7 1 0 1.489132 -1.486063 -0.398831 8 1 0 2.251557 0.685843 0.469580 9 6 0 -0.686166 -1.111273 -0.124006 10 1 0 -0.771881 -1.755524 0.760952 11 1 0 -0.964992 -1.743346 -0.974409 12 6 0 -1.656929 0.095564 0.021724 13 1 0 -2.035449 0.131913 1.052050 14 1 0 -2.536956 -0.023468 -0.618720 15 8 0 1.639952 1.995229 -2.612396 16 6 0 0.518316 -0.028293 -2.401947 17 6 0 -0.439102 0.986990 -2.395220 18 1 0 0.370368 -1.060036 -2.696597 19 1 0 -1.484131 0.885641 -2.654327 20 6 0 1.835757 0.609848 -2.620778 21 8 0 2.923488 0.124655 -2.781362 22 6 0 0.264829 2.264920 -2.634891 23 8 0 -0.158873 3.373983 -2.820238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390047 0.000000 3 C 2.402985 2.735489 0.000000 4 C 1.403819 2.402344 1.391024 0.000000 5 H 1.086653 2.153929 3.377229 2.160077 0.000000 6 H 2.137250 1.087287 3.814378 3.381675 2.463212 7 H 3.381740 3.815113 1.087444 2.141136 4.261857 8 H 2.159769 3.380724 2.149349 1.086676 2.482110 9 C 2.927715 2.552625 1.515191 2.522849 4.014161 10 H 3.572948 3.334951 2.124008 3.044813 4.623020 11 H 3.799756 3.253150 2.151182 3.372452 4.872859 12 C 2.497705 1.513944 2.559382 2.893894 3.471189 13 H 2.884166 2.105719 3.193931 3.341246 3.741902 14 H 3.402626 2.165696 3.387978 3.876758 4.302511 15 O 3.194306 3.583434 3.683769 3.281894 3.250046 16 C 3.140471 3.009431 2.267125 2.824919 3.881977 17 C 2.836367 2.274180 2.978645 3.173095 3.455646 18 H 3.991850 3.750251 2.508010 3.474255 4.839877 19 H 3.505721 2.537025 3.650956 3.993078 4.156095 20 C 3.416336 3.778434 2.910427 2.977825 3.829566 21 O 4.281686 4.836247 3.427452 3.543538 4.639533 22 C 2.974885 2.834479 3.831454 3.525936 3.118281 23 O 3.585358 3.344946 4.897567 4.428726 3.447684 6 7 8 9 10 6 H 0.000000 7 H 4.887582 0.000000 8 H 4.267743 2.460204 0.000000 9 C 3.534569 2.224392 3.494594 0.000000 10 H 4.284546 2.555365 3.896967 1.097979 0.000000 11 H 4.130450 2.533814 4.281618 1.095649 1.746115 12 C 2.230211 3.546282 3.978098 1.555658 2.180893 13 H 2.619003 4.140722 4.361712 2.179262 2.289926 14 H 2.504400 4.289163 4.961589 2.203062 2.831784 15 O 3.962420 4.128197 3.403987 4.610126 5.591472 16 C 3.748699 2.660836 3.429254 2.795109 3.827775 17 C 2.680076 3.717479 3.941753 3.101961 4.194466 18 H 4.536375 2.590919 4.075739 2.781567 3.707166 19 H 2.685733 4.421824 4.873815 3.320683 4.375749 20 C 4.448475 3.074091 3.119131 3.944137 4.881686 21 O 5.575851 3.213758 3.366757 4.649588 5.453331 22 C 2.942830 4.535279 4.009777 4.313654 5.363813 23 O 3.048833 5.674432 4.884584 5.259774 6.285900 11 12 13 14 15 11 H 0.000000 12 C 2.202873 0.000000 13 H 2.961251 1.098257 0.000000 14 H 2.357024 1.094890 1.751321 0.000000 15 O 4.842074 4.627822 5.514407 5.049399 0.000000 16 C 2.679454 3.259020 4.298543 3.537598 2.323144 17 C 3.122499 2.849450 3.893989 2.928817 2.320813 18 H 2.283863 3.582543 4.610971 3.720830 3.309619 19 H 3.162783 2.795591 3.822209 2.465485 3.315544 20 C 4.011514 4.409780 5.357641 4.850767 1.399175 21 O 4.677049 5.370136 6.267868 5.874982 2.274877 22 C 4.509530 3.931522 4.840923 4.141457 1.401500 23 O 5.499452 4.590093 5.387687 4.695171 2.275946 16 17 18 19 20 16 C 0.000000 17 C 1.395527 0.000000 18 H 1.083144 2.221798 0.000000 19 H 2.215573 1.081431 2.688235 0.000000 20 C 1.480122 2.316915 2.222977 3.331492 0.000000 21 O 2.439714 3.492813 2.815867 4.474633 1.201815 22 C 2.318910 1.478535 3.327203 2.227476 2.281946 23 O 3.494143 2.440677 4.467204 2.824125 3.414495 21 22 23 21 O 0.000000 22 C 3.416235 0.000000 23 O 4.478905 1.201622 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895572 -0.609533 1.484141 2 6 0 1.283846 -1.342922 0.368967 3 6 0 1.342697 1.388182 0.225750 4 6 0 0.954794 0.791613 1.420984 5 1 0 0.361088 -1.090639 2.298807 6 1 0 1.113619 -2.416790 0.364269 7 1 0 1.224086 2.462924 0.110006 8 1 0 0.468705 1.386720 2.189378 9 6 0 2.370780 0.721931 -0.665854 10 1 0 3.351543 1.151201 -0.422158 11 1 0 2.186285 0.988721 -1.712387 12 6 0 2.423812 -0.821680 -0.480040 13 1 0 3.349354 -1.090216 0.046675 14 1 0 2.466190 -1.336356 -1.445491 15 8 0 -2.051570 -0.033224 0.395193 16 6 0 -0.396603 0.705466 -1.058223 17 6 0 -0.363676 -0.689670 -1.056105 18 1 0 -0.062422 1.362871 -1.851535 19 1 0 0.032133 -1.323666 -1.837691 20 6 0 -1.524752 1.120911 -0.194830 21 8 0 -1.978756 2.210860 0.029337 22 6 0 -1.484032 -1.160591 -0.214023 23 8 0 -1.907824 -2.267263 -0.015090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262327 0.8491779 0.6478642 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9014140914 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= 215 RedAO= T EigKep= 8.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000503 -0.000117 -0.000608 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.682861013 A.U. after 12 cycles NFock= 12 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 0.000468582 -0.000321487 0.002083092 2 6 0.000466327 0.000474846 0.001132103 3 6 -0.000525314 0.000797257 -0.001009969 4 6 0.000377506 0.000775841 -0.000478795 5 1 0.000021727 -0.000026120 -0.000240565 6 1 -0.000227157 -0.000226130 -0.001099840 7 1 0.000053830 -0.000062164 0.000185217 8 1 -0.000022184 -0.000036705 0.000306342 9 6 -0.000621314 -0.001669388 -0.000003928 10 1 0.000166677 0.000247722 0.000169772 11 1 -0.000420976 -0.000328825 0.000555535 12 6 0.000723640 -0.000176834 0.000041592 13 1 -0.000546994 -0.000220844 -0.000136288 14 1 0.000357818 0.000055652 -0.000389512 15 8 -0.000236719 -0.000116637 -0.000750805 16 6 -0.000131412 0.000863836 -0.001121567 17 6 0.000560391 -0.000931911 -0.001003955 18 1 -0.000497579 0.000867631 0.001026055 19 1 -0.000436047 0.000237178 0.000095327 20 6 0.000161373 -0.000212777 -0.000124822 21 8 0.000122986 -0.000020045 0.000396785 22 6 0.000224022 0.000038792 -0.000086164 23 8 -0.000039185 -0.000008888 0.000454390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002083092 RMS 0.000584485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819930 RMS 0.000262306 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02140 -0.00043 0.00477 0.01176 0.01186 Eigenvalues --- 0.01327 0.01580 0.01667 0.01808 0.01844 Eigenvalues --- 0.02522 0.02819 0.02993 0.03122 0.03208 Eigenvalues --- 0.03421 0.03544 0.03938 0.04298 0.04563 Eigenvalues --- 0.04805 0.05325 0.05806 0.06337 0.08168 Eigenvalues --- 0.08385 0.08475 0.08779 0.09283 0.11226 Eigenvalues --- 0.11236 0.11504 0.11936 0.13331 0.14736 Eigenvalues --- 0.15380 0.18234 0.18983 0.21826 0.22800 Eigenvalues --- 0.24417 0.24838 0.25412 0.27470 0.28526 Eigenvalues --- 0.29430 0.30238 0.31481 0.31752 0.32902 Eigenvalues --- 0.33033 0.33271 0.34169 0.35867 0.35882 Eigenvalues --- 0.36011 0.36608 0.46043 0.48838 0.52887 Eigenvalues --- 0.58536 0.93167 0.941941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R12 D2 1 0.58261 0.47449 -0.18532 0.14856 -0.14338 R2 D39 D37 D74 D38 1 0.14035 -0.13805 -0.12991 -0.12928 -0.11995 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04883 -0.07773 0.00019 -0.02140 2 R2 -0.03909 0.14035 -0.00087 -0.00043 3 R3 -0.00021 0.00052 -0.00004 0.00477 4 R4 0.00034 0.00121 0.00014 0.01176 5 R5 0.02051 -0.01137 -0.00005 0.01186 6 R6 -0.38005 0.47449 -0.00008 0.01327 7 R7 0.05524 -0.07784 -0.00013 0.01580 8 R8 0.00230 0.00012 -0.00010 0.01667 9 R9 0.01801 -0.01579 -0.00037 0.01808 10 R10 -0.46563 0.58261 0.00026 0.01844 11 R11 -0.00022 0.00141 0.00016 0.02522 12 R12 -0.07533 0.14856 0.00074 0.02819 13 R13 -0.00172 0.00029 0.00043 0.02993 14 R14 0.00038 0.00190 0.00044 0.03122 15 R15 0.00237 0.01834 -0.00024 0.03208 16 R16 -0.00183 0.00110 -0.00035 0.03421 17 R17 0.00070 0.00039 -0.00016 0.03544 18 R18 0.00490 0.00489 0.00019 0.03938 19 R19 0.00250 -0.00375 -0.00022 0.04298 20 R20 0.06181 -0.08015 0.00021 0.04563 21 R21 0.00900 -0.00991 0.00017 0.04805 22 R22 0.01678 -0.00616 -0.00003 0.05325 23 R23 0.00644 -0.00243 0.00066 0.05806 24 R24 0.01377 0.00164 0.00011 0.06337 25 R25 -0.00176 0.00070 -0.00039 0.08168 26 R26 -0.00168 0.00068 -0.00010 0.08385 27 A1 -0.01332 0.01881 -0.00039 0.08475 28 A2 0.00387 0.00759 0.00019 0.08779 29 A3 0.01900 -0.01677 -0.00006 0.09283 30 A4 -0.00590 0.03016 -0.00027 0.11226 31 A5 -0.03643 0.03244 0.00007 0.11236 32 A6 0.02795 -0.08330 -0.00018 0.11504 33 A7 -0.01703 -0.01064 -0.00011 0.11936 34 A8 0.07306 -0.03024 0.00058 0.13331 35 A9 0.02643 0.00215 0.00020 0.14736 36 A10 -0.00352 0.01728 0.00000 0.15380 37 A11 -0.03927 0.02681 0.00048 0.18234 38 A12 0.05526 -0.08118 -0.00131 0.18983 39 A13 -0.01015 0.00746 0.00029 0.21826 40 A14 0.02379 -0.00817 -0.00001 0.22800 41 A15 0.05199 -0.03803 -0.00048 0.24417 42 A16 -0.00591 0.00784 0.00027 0.24838 43 A17 0.01440 -0.01640 0.00005 0.25412 44 A18 0.00539 0.00930 0.00103 0.27470 45 A19 -0.05404 0.04986 0.00034 0.28526 46 A20 0.00376 -0.01349 -0.00055 0.29430 47 A21 -0.00228 -0.00631 -0.00048 0.30238 48 A22 -0.01017 0.02607 -0.00005 0.31481 49 A23 0.00704 0.00052 -0.00009 0.31752 50 A24 0.00505 -0.01212 -0.00033 0.32902 51 A25 -0.00191 0.00289 -0.00024 0.33033 52 A26 -0.00628 0.01692 0.00036 0.33271 53 A27 0.00844 -0.01191 -0.00076 0.34169 54 A28 -0.00827 -0.00423 0.00018 0.35867 55 A29 0.00413 -0.01577 -0.00027 0.35882 56 A30 -0.00192 0.00886 -0.00033 0.36011 57 A31 0.00544 0.00387 0.00102 0.36608 58 A32 0.01640 -0.00969 -0.00120 0.46043 59 A33 0.00888 -0.01509 0.00048 0.48838 60 A34 0.08807 -0.06421 -0.00005 0.52887 61 A35 0.03555 -0.02385 0.00007 0.58536 62 A36 -0.03781 0.00648 0.00012 0.93167 63 A37 -0.01353 0.00890 -0.00001 0.94194 64 A38 -0.01643 0.03860 0.000001000.00000 65 A39 0.03079 -0.00947 0.000001000.00000 66 A40 0.06454 -0.07470 0.000001000.00000 67 A41 0.05053 -0.02578 0.000001000.00000 68 A42 -0.04513 0.02092 0.000001000.00000 69 A43 -0.00137 0.01649 0.000001000.00000 70 A44 -0.02429 0.01773 0.000001000.00000 71 A45 -0.00984 0.06128 0.000001000.00000 72 A46 0.00683 0.00096 0.000001000.00000 73 A47 -0.00009 -0.00106 0.000001000.00000 74 A48 -0.00673 0.00015 0.000001000.00000 75 A49 0.00170 -0.00405 0.000001000.00000 76 A50 0.00312 0.00408 0.000001000.00000 77 A51 -0.00483 0.00001 0.000001000.00000 78 D1 -0.03338 -0.02819 0.000001000.00000 79 D2 0.10610 -0.14338 0.000001000.00000 80 D3 0.06834 -0.10561 0.000001000.00000 81 D4 0.01648 0.01742 0.000001000.00000 82 D5 0.15595 -0.09778 0.000001000.00000 83 D6 0.11820 -0.06000 0.000001000.00000 84 D7 -0.01437 0.03820 0.000001000.00000 85 D8 0.04330 0.04276 0.000001000.00000 86 D9 -0.06194 -0.01034 0.000001000.00000 87 D10 -0.00427 -0.00579 0.000001000.00000 88 D11 0.12559 -0.09551 0.000001000.00000 89 D12 -0.01708 0.02931 0.000001000.00000 90 D13 -0.07527 0.09822 0.000001000.00000 91 D14 -0.06839 0.08093 0.000001000.00000 92 D15 -0.06135 0.07667 0.000001000.00000 93 D16 0.05882 -0.02581 0.000001000.00000 94 D17 0.06571 -0.04310 0.000001000.00000 95 D18 0.07275 -0.04736 0.000001000.00000 96 D19 -0.03559 0.01002 0.000001000.00000 97 D20 -0.02871 -0.00727 0.000001000.00000 98 D21 -0.02167 -0.01153 0.000001000.00000 99 D22 0.01768 0.03305 0.000001000.00000 100 D23 0.00499 0.02112 0.000001000.00000 101 D24 -0.00707 0.02728 0.000001000.00000 102 D25 0.03998 0.03217 0.000001000.00000 103 D26 0.02729 0.02024 0.000001000.00000 104 D27 0.01523 0.02640 0.000001000.00000 105 D28 0.04364 0.01558 0.000001000.00000 106 D29 0.03095 0.00366 0.000001000.00000 107 D30 0.01889 0.00982 0.000001000.00000 108 D31 0.03787 -0.03053 0.000001000.00000 109 D32 -0.02130 -0.03100 0.000001000.00000 110 D33 -0.10935 0.11237 0.000001000.00000 111 D34 -0.16851 0.11189 0.000001000.00000 112 D35 -0.02306 0.02370 0.000001000.00000 113 D36 -0.08222 0.02323 0.000001000.00000 114 D37 0.12487 -0.12991 0.000001000.00000 115 D38 0.11569 -0.11995 0.000001000.00000 116 D39 0.12741 -0.13805 0.000001000.00000 117 D40 -0.01705 0.01161 0.000001000.00000 118 D41 -0.02623 0.02157 0.000001000.00000 119 D42 -0.01450 0.00347 0.000001000.00000 120 D43 0.03522 -0.01619 0.000001000.00000 121 D44 0.02603 -0.00623 0.000001000.00000 122 D45 0.03776 -0.02433 0.000001000.00000 123 D46 0.04842 -0.02207 0.000001000.00000 124 D47 0.05391 -0.00159 0.000001000.00000 125 D48 0.05005 -0.02610 0.000001000.00000 126 D49 0.03091 -0.01609 0.000001000.00000 127 D50 0.03640 0.00439 0.000001000.00000 128 D51 0.03254 -0.02012 0.000001000.00000 129 D52 0.02730 -0.01480 0.000001000.00000 130 D53 0.03279 0.00567 0.000001000.00000 131 D54 0.02894 -0.01883 0.000001000.00000 132 D55 0.21176 -0.10236 0.000001000.00000 133 D56 -0.03754 0.03854 0.000001000.00000 134 D57 -0.04688 0.05329 0.000001000.00000 135 D58 -0.05493 0.05299 0.000001000.00000 136 D59 -0.03590 0.03000 0.000001000.00000 137 D60 -0.04524 0.04475 0.000001000.00000 138 D61 -0.05329 0.04445 0.000001000.00000 139 D62 -0.02538 0.02500 0.000001000.00000 140 D63 -0.03472 0.03975 0.000001000.00000 141 D64 -0.04277 0.03945 0.000001000.00000 142 D65 0.04569 0.05849 0.000001000.00000 143 D66 0.04356 0.04404 0.000001000.00000 144 D67 -0.04662 -0.06237 0.000001000.00000 145 D68 -0.04844 -0.05128 0.000001000.00000 146 D69 -0.03106 -0.00794 0.000001000.00000 147 D70 -0.12049 0.08997 0.000001000.00000 148 D71 0.03715 -0.03402 0.000001000.00000 149 D72 0.07626 -0.10320 0.000001000.00000 150 D73 -0.01317 -0.00529 0.000001000.00000 151 D74 0.14447 -0.12928 0.000001000.00000 152 D75 -0.06915 0.02141 0.000001000.00000 153 D76 -0.15858 0.11932 0.000001000.00000 154 D77 -0.00094 -0.00467 0.000001000.00000 155 D78 0.07766 -0.05609 0.000001000.00000 156 D79 0.23898 -0.18532 0.000001000.00000 157 D80 -0.04824 -0.00810 0.000001000.00000 158 D81 -0.04584 0.00808 0.000001000.00000 159 D82 -0.02848 -0.03136 0.000001000.00000 160 D83 -0.02608 -0.01518 0.000001000.00000 161 D84 -0.16837 0.07228 0.000001000.00000 162 D85 -0.16597 0.08846 0.000001000.00000 163 D86 0.08174 0.02278 0.000001000.00000 164 D87 0.08376 0.01029 0.000001000.00000 165 D88 0.03000 0.03888 0.000001000.00000 166 D89 0.03202 0.02639 0.000001000.00000 167 D90 0.18323 -0.07692 0.000001000.00000 168 D91 0.18525 -0.08941 0.000001000.00000 RFO step: Lambda0=1.756219718D-06 Lambda=-1.14713781D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06813025 RMS(Int)= 0.00772890 Iteration 2 RMS(Cart)= 0.00664998 RMS(Int)= 0.00123784 Iteration 3 RMS(Cart)= 0.00008424 RMS(Int)= 0.00123477 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62681 0.00060 0.00000 -0.00339 -0.00289 2.62392 R2 2.65283 -0.00050 0.00000 -0.03036 -0.02945 2.62338 R3 2.05348 -0.00005 0.00000 -0.00364 -0.00364 2.04984 R4 2.05468 0.00059 0.00000 0.01395 0.01537 2.07005 R5 2.86094 0.00048 0.00000 0.00151 0.00139 2.86233 R6 4.29758 0.00082 0.00000 0.17491 0.17528 4.47286 R7 2.62865 0.00071 0.00000 0.00629 0.00663 2.63528 R8 2.05497 0.00005 0.00000 0.00121 0.00121 2.05618 R9 2.86330 0.00071 0.00000 -0.00186 -0.00139 2.86190 R10 4.28424 0.00059 0.00000 -0.06813 -0.06782 4.21642 R11 2.05352 0.00003 0.00000 0.00071 0.00071 2.05423 R12 8.57251 -0.00055 0.00000 0.06669 0.06485 8.63736 R13 2.07488 -0.00002 0.00000 -0.00054 -0.00054 2.07434 R14 2.07048 -0.00014 0.00000 0.00101 0.00101 2.07149 R15 2.93977 -0.00021 0.00000 0.00131 0.00176 2.94153 R16 2.07541 0.00006 0.00000 0.00138 0.00138 2.07679 R17 2.06904 -0.00007 0.00000 -0.00152 -0.00152 2.06752 R18 2.64406 -0.00011 0.00000 -0.02690 -0.02696 2.61710 R19 2.64845 -0.00017 0.00000 0.02273 0.02259 2.67104 R20 2.63716 -0.00052 0.00000 0.00174 0.00203 2.63919 R21 2.04685 -0.00065 0.00000 0.00883 0.01013 2.05698 R22 2.79703 0.00005 0.00000 0.02795 0.02784 2.82487 R23 2.04361 0.00038 0.00000 -0.00463 -0.00463 2.03898 R24 2.79403 0.00002 0.00000 -0.02529 -0.02514 2.76889 R25 2.27110 0.00007 0.00000 0.00029 0.00029 2.27139 R26 2.27074 -0.00007 0.00000 -0.00115 -0.00115 2.26959 A1 2.06999 -0.00032 0.00000 -0.00887 -0.01141 2.05858 A2 2.10047 0.00010 0.00000 0.00576 0.00522 2.10569 A3 2.09022 0.00014 0.00000 -0.01406 -0.01428 2.07594 A4 2.07239 0.00007 0.00000 -0.01478 -0.01475 2.05764 A5 2.06983 -0.00006 0.00000 0.03138 0.02911 2.09894 A6 1.72016 0.00045 0.00000 -0.01612 -0.01578 1.70438 A7 2.04374 0.00004 0.00000 -0.00248 -0.00072 2.04302 A8 1.73916 -0.00030 0.00000 0.02536 0.02563 1.76480 A9 1.66613 -0.00026 0.00000 -0.03908 -0.03903 1.62710 A10 2.07705 -0.00014 0.00000 0.00018 0.00008 2.07712 A11 2.10163 0.00035 0.00000 0.00406 0.00232 2.10395 A12 1.71484 0.00016 0.00000 -0.04683 -0.04573 1.66910 A13 2.03304 -0.00034 0.00000 -0.00002 0.00161 2.03465 A14 1.72507 -0.00001 0.00000 -0.02006 -0.02133 1.70373 A15 1.62569 0.00019 0.00000 0.05807 0.05806 1.68375 A16 2.06971 0.00008 0.00000 0.02275 0.02031 2.09002 A17 2.08968 -0.00009 0.00000 0.00756 0.00786 2.09754 A18 2.09145 0.00006 0.00000 -0.01370 -0.01367 2.07779 A19 0.67580 0.00025 0.00000 -0.02619 -0.02557 0.65023 A20 1.87923 0.00029 0.00000 -0.02108 -0.01985 1.85938 A21 1.91850 0.00042 0.00000 0.00721 0.00901 1.92751 A22 1.97051 -0.00079 0.00000 -0.00831 -0.01310 1.95741 A23 1.84130 -0.00020 0.00000 0.00379 0.00302 1.84432 A24 1.90813 0.00024 0.00000 0.00840 0.00908 1.91721 A25 1.94061 0.00008 0.00000 0.00982 0.01163 1.95225 A26 1.96378 0.00053 0.00000 0.02320 0.01730 1.98107 A27 1.85608 -0.00015 0.00000 0.01943 0.02045 1.87653 A28 1.94099 -0.00010 0.00000 -0.01190 -0.01019 1.93080 A29 1.90565 0.00001 0.00000 0.02171 0.02191 1.92756 A30 1.94167 -0.00037 0.00000 -0.03065 -0.02822 1.91344 A31 1.84974 0.00006 0.00000 -0.02116 -0.02172 1.82802 A32 1.90471 0.00002 0.00000 -0.00147 -0.00184 1.90287 A33 1.85677 -0.00003 0.00000 0.06290 0.06226 1.91903 A34 1.56613 -0.00024 0.00000 0.00854 0.00884 1.57497 A35 1.74148 0.00018 0.00000 -0.00758 -0.00733 1.73416 A36 2.21505 -0.00004 0.00000 -0.02194 -0.02284 2.19221 A37 1.87308 0.00014 0.00000 -0.00081 -0.00133 1.87175 A38 2.08523 -0.00004 0.00000 -0.01008 -0.01094 2.07429 A39 1.88096 -0.00007 0.00000 -0.07071 -0.07007 1.81089 A40 1.59013 -0.00013 0.00000 -0.05678 -0.05389 1.53625 A41 1.67153 0.00006 0.00000 0.00850 0.00774 1.67927 A42 2.20636 0.00020 0.00000 0.05809 0.05294 2.25930 A43 1.87696 -0.00003 0.00000 -0.00158 -0.00258 1.87438 A44 2.09698 -0.00011 0.00000 0.00241 -0.00018 2.09680 A45 0.67058 0.00016 0.00000 0.01429 0.01392 0.68450 A46 1.87700 -0.00011 0.00000 -0.00591 -0.00621 1.87079 A47 2.12609 0.00006 0.00000 0.01591 0.01595 2.14205 A48 2.28008 0.00005 0.00000 -0.00993 -0.00988 2.27021 A49 1.87362 0.00003 0.00000 0.00852 0.00867 1.88229 A50 2.12475 0.00008 0.00000 -0.01531 -0.01547 2.10928 A51 2.28481 -0.00011 0.00000 0.00685 0.00671 2.29152 D1 -2.99904 0.00043 0.00000 0.03244 0.03221 -2.96684 D2 0.61480 0.00031 0.00000 0.00099 0.00011 0.61491 D3 -1.14883 0.00037 0.00000 0.04791 0.04830 -1.10053 D4 -0.08430 0.00001 0.00000 -0.05465 -0.05492 -0.13923 D5 -2.75364 -0.00011 0.00000 -0.08610 -0.08702 -2.84066 D6 1.76591 -0.00005 0.00000 -0.03918 -0.03883 1.72708 D7 0.04917 -0.00037 0.00000 -0.10519 -0.10532 -0.05616 D8 2.91998 -0.00016 0.00000 -0.03924 -0.03822 2.88176 D9 -2.86694 0.00005 0.00000 -0.02126 -0.02231 -2.88925 D10 0.00387 0.00026 0.00000 0.04470 0.04480 0.04867 D11 2.05436 0.00028 0.00000 0.01193 0.01263 2.06699 D12 -1.55251 0.00037 0.00000 0.05206 0.05188 -1.50063 D13 -0.69980 -0.00021 0.00000 0.14710 0.14836 -0.55144 D14 1.38573 0.00002 0.00000 0.19941 0.20010 1.58583 D15 -2.89144 -0.00005 0.00000 0.17930 0.18060 -2.71085 D16 2.90636 -0.00033 0.00000 0.11968 0.12038 3.02674 D17 -1.29129 -0.00011 0.00000 0.17198 0.17212 -1.11917 D18 0.71472 -0.00017 0.00000 0.15187 0.15262 0.86734 D19 1.09524 0.00015 0.00000 0.11268 0.11256 1.20780 D20 -3.10241 0.00037 0.00000 0.16499 0.16429 -2.93812 D21 -1.09640 0.00031 0.00000 0.14488 0.14480 -0.95161 D22 0.90961 -0.00009 0.00000 0.03176 0.03080 0.94041 D23 -3.12163 0.00005 0.00000 0.05052 0.05208 -3.06954 D24 -1.01931 -0.00007 0.00000 0.04634 0.04599 -0.97332 D25 3.02584 0.00003 0.00000 0.01861 0.01762 3.04346 D26 -1.00539 0.00017 0.00000 0.03737 0.03889 -0.96650 D27 1.09693 0.00005 0.00000 0.03319 0.03280 1.12973 D28 -1.18543 -0.00006 0.00000 0.01156 0.01189 -1.17354 D29 1.06652 0.00009 0.00000 0.03032 0.03317 1.09969 D30 -3.11435 -0.00004 0.00000 0.02614 0.02708 -3.08727 D31 2.95487 0.00020 0.00000 0.04494 0.04558 3.00045 D32 0.08434 0.00002 0.00000 -0.02447 -0.02411 0.06022 D33 -0.59763 -0.00024 0.00000 0.05645 0.05710 -0.54052 D34 2.81502 -0.00043 0.00000 -0.01296 -0.01259 2.80244 D35 1.12317 0.00016 0.00000 0.09728 0.09799 1.22115 D36 -1.74737 -0.00003 0.00000 0.02787 0.02829 -1.71907 D37 -1.65899 0.00041 0.00000 0.10047 0.10112 -1.55787 D38 2.62681 0.00027 0.00000 0.10373 0.10379 2.73060 D39 0.44895 0.00042 0.00000 0.09145 0.09133 0.54028 D40 1.08164 0.00001 0.00000 0.11171 0.11203 1.19367 D41 -0.91574 -0.00012 0.00000 0.11497 0.11469 -0.80105 D42 -3.09360 0.00002 0.00000 0.10269 0.10224 -2.99136 D43 2.85310 0.00005 0.00000 0.11924 0.11876 2.97186 D44 0.85572 -0.00009 0.00000 0.12251 0.12142 0.97714 D45 -1.32214 0.00006 0.00000 0.11022 0.10897 -1.21318 D46 -1.06023 -0.00013 0.00000 0.00386 0.00567 -1.05456 D47 2.97746 0.00001 0.00000 0.00968 0.01051 2.98796 D48 0.88480 0.00009 0.00000 0.01899 0.02064 0.90544 D49 3.10715 -0.00002 0.00000 0.02161 0.02146 3.12862 D50 0.86166 0.00012 0.00000 0.02742 0.02630 0.88796 D51 -1.23100 0.00019 0.00000 0.03673 0.03643 -1.19457 D52 1.05775 0.00029 0.00000 0.01266 0.01141 1.06916 D53 -1.18774 0.00043 0.00000 0.01848 0.01625 -1.17149 D54 3.00279 0.00050 0.00000 0.02779 0.02638 3.02916 D55 -1.65663 -0.00023 0.00000 0.02212 0.02253 -1.63410 D56 0.17106 -0.00024 0.00000 -0.18514 -0.18457 -0.01351 D57 -1.88541 -0.00039 0.00000 -0.23767 -0.23687 -2.12229 D58 2.36233 -0.00025 0.00000 -0.20715 -0.20700 2.15533 D59 2.26245 -0.00022 0.00000 -0.21137 -0.21175 2.05070 D60 0.20598 -0.00036 0.00000 -0.26390 -0.26406 -0.05808 D61 -1.82946 -0.00023 0.00000 -0.23338 -0.23419 -2.06365 D62 -1.99470 -0.00027 0.00000 -0.19599 -0.19551 -2.19021 D63 2.23201 -0.00041 0.00000 -0.24851 -0.24782 1.98419 D64 0.19657 -0.00028 0.00000 -0.21799 -0.21794 -0.02137 D65 -0.17668 0.00025 0.00000 -0.02826 -0.02843 -0.20511 D66 2.96838 0.00028 0.00000 -0.04811 -0.04821 2.92017 D67 0.18768 -0.00026 0.00000 -0.00521 -0.00487 0.18281 D68 -2.95737 -0.00031 0.00000 0.01069 0.01146 -2.94591 D69 0.08555 0.00017 0.00000 -0.02256 -0.02185 0.06369 D70 -1.74999 0.00030 0.00000 0.08348 0.08687 -1.66312 D71 1.87003 0.00020 0.00000 -0.04145 -0.04082 1.82921 D72 1.87281 -0.00019 0.00000 0.03106 0.03030 1.90311 D73 0.03727 -0.00006 0.00000 0.13709 0.13902 0.17629 D74 -2.62589 -0.00015 0.00000 0.01217 0.01132 -2.61456 D75 -1.76608 -0.00007 0.00000 -0.03950 -0.03927 -1.80534 D76 2.68157 0.00006 0.00000 0.06654 0.06946 2.75103 D77 0.01841 -0.00004 0.00000 -0.05838 -0.05824 -0.03983 D78 -0.73298 -0.00002 0.00000 -0.07755 -0.07661 -0.80959 D79 2.95913 -0.00019 0.00000 -0.00111 -0.00162 2.95751 D80 -1.83705 -0.00021 0.00000 -0.00899 -0.00818 -1.84523 D81 1.30066 -0.00024 0.00000 0.01331 0.01363 1.31429 D82 0.09516 -0.00012 0.00000 0.05632 0.05645 0.15162 D83 -3.05031 -0.00016 0.00000 0.07862 0.07826 -2.97205 D84 2.78324 -0.00003 0.00000 -0.01229 -0.01184 2.77139 D85 -0.36224 -0.00006 0.00000 0.01001 0.00997 -0.35227 D86 1.80680 0.00012 0.00000 -0.03067 -0.03044 1.77636 D87 -1.33091 0.00018 0.00000 -0.04850 -0.04904 -1.37994 D88 -0.12550 0.00019 0.00000 0.04238 0.04229 -0.08321 D89 3.01998 0.00024 0.00000 0.02455 0.02369 3.04367 D90 -2.82432 -0.00001 0.00000 -0.09149 -0.08866 -2.91298 D91 0.32116 0.00005 0.00000 -0.10932 -0.10726 0.21390 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.326680 0.001800 NO RMS Displacement 0.070442 0.001200 NO Predicted change in Energy=-1.120885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303087 1.606529 0.303490 2 6 0 -0.988709 1.413205 -0.167541 3 6 0 0.756066 -0.686327 -0.271649 4 6 0 1.193375 0.545003 0.215490 5 1 0 0.692995 2.607617 0.453263 6 1 0 -1.639304 2.290251 -0.253957 7 1 0 1.487887 -1.468966 -0.460957 8 1 0 2.259772 0.714266 0.341316 9 6 0 -0.675027 -1.133929 -0.059048 10 1 0 -0.695276 -1.671776 0.897635 11 1 0 -0.962750 -1.869980 -0.818696 12 6 0 -1.664574 0.066698 -0.011402 13 1 0 -2.208321 0.078262 0.943574 14 1 0 -2.440112 -0.065747 -0.771680 15 8 0 1.675637 1.978024 -2.589150 16 6 0 0.496529 -0.007578 -2.381234 17 6 0 -0.441808 1.025304 -2.437520 18 1 0 0.326901 -1.035693 -2.695956 19 1 0 -1.499537 0.980029 -2.645756 20 6 0 1.842013 0.603265 -2.607366 21 8 0 2.907481 0.080029 -2.796382 22 6 0 0.294804 2.275769 -2.639136 23 8 0 -0.086680 3.397652 -2.834793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388518 0.000000 3 C 2.406899 2.731870 0.000000 4 C 1.388235 2.379492 1.394531 0.000000 5 H 1.084729 2.154100 3.373357 2.135718 0.000000 6 H 2.133332 1.095423 3.820750 3.360111 2.457743 7 H 3.383312 3.811369 1.088082 2.144852 4.252785 8 H 2.150856 3.361559 2.144415 1.087053 2.460102 9 C 2.932277 2.568669 1.514455 2.526877 4.016604 10 H 3.478078 3.276860 2.108253 2.991059 4.520837 11 H 3.866233 3.347235 2.157457 3.398611 4.940470 12 C 2.518318 1.514679 2.548386 2.906566 3.497186 13 H 3.008733 2.122287 3.293775 3.509913 3.880164 14 H 3.387867 2.158438 3.294041 3.814414 4.296944 15 O 3.223239 3.644442 3.648998 3.186241 3.258565 16 C 3.138552 3.020761 2.231234 2.744798 3.861634 17 C 2.899281 2.366933 3.009249 3.153249 3.485415 18 H 3.997322 3.757768 2.486665 3.424310 4.829629 19 H 3.512835 2.567126 3.674353 3.953195 4.130394 20 C 3.442081 3.823838 2.880607 2.897006 3.834725 21 O 4.326925 4.885536 3.404432 3.496531 4.674702 22 C 3.017781 2.915511 3.819917 3.457148 3.135540 23 O 3.634400 3.444694 4.894773 4.368109 3.470354 6 7 8 9 10 6 H 0.000000 7 H 4.894271 0.000000 8 H 4.247455 2.450704 0.000000 9 C 3.562699 2.225303 3.491297 0.000000 10 H 4.232613 2.579361 3.838619 1.097695 0.000000 11 H 4.252549 2.508866 4.290524 1.096185 1.748320 12 C 2.236886 3.535304 3.993024 1.556592 2.188191 13 H 2.578906 4.246007 4.553138 2.196736 2.313882 14 H 2.541665 4.182672 4.892452 2.182747 2.900068 15 O 4.066872 4.055392 3.244369 4.648794 5.576733 16 C 3.790397 2.608814 3.323005 2.834388 3.865351 17 C 2.793212 3.721816 3.888086 3.220839 4.296714 18 H 4.570692 2.555550 4.002920 2.822551 3.789901 19 H 2.730736 4.437975 4.808911 3.440885 4.498281 20 C 4.528137 3.004433 2.980196 3.980861 4.888628 21 O 5.658821 3.141472 3.266026 4.669159 5.449261 22 C 3.070841 4.493435 3.896470 4.384457 5.391857 23 O 3.209002 5.639001 4.774313 5.346600 6.324596 11 12 13 14 15 11 H 0.000000 12 C 2.212465 0.000000 13 H 2.907351 1.098988 0.000000 14 H 2.332395 1.094086 1.736826 0.000000 15 O 4.990263 4.631950 5.583401 4.941618 0.000000 16 C 2.835412 3.208112 4.286949 3.349315 2.318651 17 C 3.357773 2.880994 3.930554 2.821105 2.326853 18 H 2.425559 3.519669 4.573229 3.507135 3.303481 19 H 3.427658 2.793068 3.768136 2.343180 3.328803 20 C 4.145235 4.395803 5.412024 4.706795 1.384910 21 O 4.763660 5.353500 6.337089 5.719914 2.272173 22 C 4.699221 3.952738 4.891880 4.055843 1.413453 23 O 5.707897 4.642901 5.458550 4.667998 2.276279 16 17 18 19 20 16 C 0.000000 17 C 1.396600 0.000000 18 H 1.088506 2.214817 0.000000 19 H 2.242681 1.078981 2.720575 0.000000 20 C 1.494855 2.328692 2.233741 3.362942 0.000000 21 O 2.448001 3.498580 2.813239 4.500499 1.201966 22 C 2.306703 1.465234 3.312105 2.213288 2.278626 23 O 3.484457 2.431455 4.454758 2.806563 3.402966 21 22 23 21 O 0.000000 22 C 3.416442 0.000000 23 O 4.469127 1.201013 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922212 -0.638603 1.493965 2 6 0 1.339360 -1.357044 0.381394 3 6 0 1.328632 1.370764 0.232841 4 6 0 0.887070 0.745915 1.398733 5 1 0 0.367744 -1.124280 2.289778 6 1 0 1.209642 -2.444667 0.395500 7 1 0 1.173937 2.441541 0.116957 8 1 0 0.348479 1.331166 2.139736 9 6 0 2.428150 0.750556 -0.603805 10 1 0 3.376534 1.140143 -0.211728 11 1 0 2.367704 1.105412 -1.639200 12 6 0 2.421461 -0.803906 -0.522679 13 1 0 3.386369 -1.172832 -0.147684 14 1 0 2.334913 -1.224153 -1.529122 15 8 0 -2.045744 -0.007089 0.406905 16 6 0 -0.371804 0.686868 -1.039640 17 6 0 -0.402735 -0.708688 -1.083909 18 1 0 -0.037820 1.339180 -1.844493 19 1 0 0.014826 -1.380752 -1.817512 20 6 0 -1.511973 1.128307 -0.179560 21 8 0 -1.958423 2.228253 0.008922 22 6 0 -1.504845 -1.149853 -0.225051 23 8 0 -1.965271 -2.240747 -0.024073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2314420 0.8410884 0.6433340 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.9342914714 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= 215 RedAO= T EigKep= 8.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004302 0.001974 0.002500 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.681261320 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 -0.008260463 0.006890444 -0.006232621 2 6 -0.002420124 0.006936291 0.006876482 3 6 0.002291476 0.004323640 -0.003284834 4 6 0.009683015 -0.017562004 0.006879773 5 1 -0.001502057 0.001824565 0.001559602 6 1 0.001547623 -0.005258247 -0.001978819 7 1 0.000187157 0.000611899 0.001010701 8 1 -0.000137383 0.000515695 -0.000126673 9 6 0.003642029 0.002397332 0.002450854 10 1 -0.000828515 -0.000081120 0.000476133 11 1 -0.000448061 0.001131134 0.000154441 12 6 -0.003270468 -0.001342456 -0.004048257 13 1 0.002194848 -0.000244585 0.000760315 14 1 -0.001253794 0.001912573 -0.000751965 15 8 -0.001276260 0.002544599 -0.000807718 16 6 -0.002559836 -0.003090523 -0.009652114 17 6 0.006837980 -0.003882470 0.005703108 18 1 0.000454658 0.003058747 0.002742720 19 1 -0.000487543 -0.002354101 -0.001864245 20 6 -0.007165490 -0.004577389 -0.001870564 21 8 0.000833013 0.000100999 0.002177756 22 6 0.002764663 0.004889811 -0.000793757 23 8 -0.000826468 0.001255167 0.000619682 ------------------------------------------------------------------- Cartesian Forces: Max 0.017562004 RMS 0.004180949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013606963 RMS 0.001708324 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02194 0.00018 0.00486 0.01185 0.01225 Eigenvalues --- 0.01396 0.01603 0.01665 0.01828 0.01996 Eigenvalues --- 0.02520 0.02835 0.03012 0.03124 0.03260 Eigenvalues --- 0.03418 0.03580 0.03974 0.04296 0.04564 Eigenvalues --- 0.04817 0.05329 0.05804 0.06339 0.08190 Eigenvalues --- 0.08383 0.08518 0.08805 0.09281 0.11056 Eigenvalues --- 0.11387 0.11530 0.11885 0.13441 0.14833 Eigenvalues --- 0.15387 0.18280 0.19074 0.21886 0.22894 Eigenvalues --- 0.24491 0.24876 0.25531 0.27495 0.28595 Eigenvalues --- 0.29490 0.30237 0.31486 0.31751 0.32911 Eigenvalues --- 0.33035 0.33272 0.34242 0.35869 0.35885 Eigenvalues --- 0.36020 0.36679 0.46133 0.48868 0.52999 Eigenvalues --- 0.58779 0.93166 0.941971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R12 D2 1 0.56403 0.50038 -0.18033 0.16268 -0.14808 R2 D76 D13 D74 D14 1 0.14025 0.13081 0.12726 -0.12386 0.11696 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04678 -0.07805 0.00416 -0.02194 2 R2 -0.03229 0.14025 -0.00040 0.00018 3 R3 0.00056 0.00041 -0.00058 0.00486 4 R4 -0.00256 0.00195 -0.00021 0.01185 5 R5 0.02129 -0.01312 -0.00143 0.01225 6 R6 -0.40680 0.50038 0.00241 0.01396 7 R7 0.05299 -0.07735 -0.00202 0.01603 8 R8 0.00196 0.00012 -0.00014 0.01665 9 R9 0.01584 -0.01535 0.00040 0.01828 10 R10 -0.44734 0.56403 0.00526 0.01996 11 R11 -0.00037 0.00133 0.00006 0.02520 12 R12 -0.08143 0.16268 -0.00161 0.02835 13 R13 -0.00155 0.00036 -0.00084 0.03012 14 R14 0.00015 0.00181 0.00039 0.03124 15 R15 0.00233 0.01815 -0.00131 0.03260 16 R16 -0.00206 0.00108 -0.00031 0.03418 17 R17 0.00099 0.00049 -0.00251 0.03580 18 R18 0.01117 0.00219 -0.00235 0.03974 19 R19 -0.00251 -0.00162 0.00075 0.04296 20 R20 0.05802 -0.07878 0.00015 0.04564 21 R21 0.00616 -0.00799 -0.00060 0.04817 22 R22 0.01153 -0.00424 -0.00053 0.05329 23 R23 0.00719 -0.00324 0.00297 0.05804 24 R24 0.01732 -0.00009 -0.00070 0.06339 25 R25 -0.00176 0.00076 0.00163 0.08190 26 R26 -0.00138 0.00067 0.00048 0.08383 27 A1 -0.00949 0.01925 0.00414 0.08518 28 A2 0.00448 0.00798 -0.00230 0.08805 29 A3 0.02269 -0.01634 0.00167 0.09281 30 A4 -0.00148 0.02813 0.00004 0.11056 31 A5 -0.03986 0.03536 0.00300 0.11387 32 A6 0.02854 -0.08691 0.00314 0.11530 33 A7 -0.01460 -0.01341 0.00046 0.11885 34 A8 0.06712 -0.02344 -0.00026 0.13441 35 A9 0.03298 -0.00457 0.00656 0.14833 36 A10 -0.00076 0.01496 -0.00289 0.15387 37 A11 -0.03891 0.02638 0.00005 0.18280 38 A12 0.06363 -0.08515 0.00230 0.19074 39 A13 -0.01059 0.00716 -0.00282 0.21886 40 A14 0.02636 -0.01213 0.00736 0.22894 41 A15 0.03841 -0.02600 0.00377 0.24491 42 A16 -0.00860 0.00634 0.00433 0.24876 43 A17 0.01066 -0.01498 0.00937 0.25531 44 A18 0.00518 0.01029 -0.00058 0.27495 45 A19 -0.04732 0.04539 -0.00161 0.28595 46 A20 0.00788 -0.01652 -0.00482 0.29490 47 A21 -0.00311 -0.00706 0.00216 0.30237 48 A22 -0.00862 0.02814 -0.00174 0.31486 49 A23 0.00588 0.00150 -0.00007 0.31751 50 A24 0.00362 -0.01238 0.00074 0.32911 51 A25 -0.00406 0.00344 0.00170 0.33035 52 A26 -0.00764 0.01565 -0.00030 0.33272 53 A27 0.00361 -0.00871 -0.00195 0.34242 54 A28 -0.00703 -0.00405 -0.00078 0.35869 55 A29 -0.00193 -0.01122 0.00069 0.35885 56 A30 0.00406 0.00618 0.00166 0.36020 57 A31 0.01031 0.00044 0.00089 0.36679 58 A32 0.01658 -0.01012 0.00293 0.46133 59 A33 -0.00526 -0.00618 0.00149 0.48868 60 A34 0.08760 -0.06059 -0.00023 0.52999 61 A35 0.03523 -0.02547 -0.00768 0.58779 62 A36 -0.03555 0.00950 -0.00072 0.93166 63 A37 -0.01581 0.00934 0.00151 0.94197 64 A38 -0.01686 0.03635 0.000001000.00000 65 A39 0.04498 -0.01874 0.000001000.00000 66 A40 0.06766 -0.07872 0.000001000.00000 67 A41 0.04771 -0.02419 0.000001000.00000 68 A42 -0.04418 0.01626 0.000001000.00000 69 A43 0.00344 0.01469 0.000001000.00000 70 A44 -0.01613 0.01345 0.000001000.00000 71 A45 -0.01468 0.06368 0.000001000.00000 72 A46 0.00963 0.00097 0.000001000.00000 73 A47 -0.00437 0.00010 0.000001000.00000 74 A48 -0.00524 -0.00134 0.000001000.00000 75 A49 -0.00238 -0.00314 0.000001000.00000 76 A50 0.00742 0.00230 0.000001000.00000 77 A51 -0.00496 0.00063 0.000001000.00000 78 D1 -0.03814 -0.02695 0.000001000.00000 79 D2 0.10443 -0.14808 0.000001000.00000 80 D3 0.05697 -0.09756 0.000001000.00000 81 D4 0.02860 0.00878 0.000001000.00000 82 D5 0.17116 -0.11235 0.000001000.00000 83 D6 0.12371 -0.06183 0.000001000.00000 84 D7 0.00888 0.02408 0.000001000.00000 85 D8 0.05035 0.03458 0.000001000.00000 86 D9 -0.05346 -0.01537 0.000001000.00000 87 D10 -0.01199 -0.00488 0.000001000.00000 88 D11 0.12062 -0.09234 0.000001000.00000 89 D12 -0.02392 0.03685 0.000001000.00000 90 D13 -0.10523 0.12726 0.000001000.00000 91 D14 -0.11007 0.11696 0.000001000.00000 92 D15 -0.09946 0.11062 0.000001000.00000 93 D16 0.03291 -0.00289 0.000001000.00000 94 D17 0.02806 -0.01319 0.000001000.00000 95 D18 0.03867 -0.01953 0.000001000.00000 96 D19 -0.05861 0.02877 0.000001000.00000 97 D20 -0.06346 0.01848 0.000001000.00000 98 D21 -0.05285 0.01213 0.000001000.00000 99 D22 0.01050 0.03990 0.000001000.00000 100 D23 -0.00853 0.03087 0.000001000.00000 101 D24 -0.01649 0.03551 0.000001000.00000 102 D25 0.03595 0.03650 0.000001000.00000 103 D26 0.01691 0.02747 0.000001000.00000 104 D27 0.00895 0.03211 0.000001000.00000 105 D28 0.04065 0.01749 0.000001000.00000 106 D29 0.02162 0.00846 0.000001000.00000 107 D30 0.01365 0.01311 0.000001000.00000 108 D31 0.02657 -0.02490 0.000001000.00000 109 D32 -0.01509 -0.03232 0.000001000.00000 110 D33 -0.11782 0.11385 0.000001000.00000 111 D34 -0.15948 0.10642 0.000001000.00000 112 D35 -0.04134 0.03600 0.000001000.00000 113 D36 -0.08301 0.02857 0.000001000.00000 114 D37 0.09909 -0.10487 0.000001000.00000 115 D38 0.08943 -0.09418 0.000001000.00000 116 D39 0.10360 -0.11434 0.000001000.00000 117 D40 -0.03955 0.03222 0.000001000.00000 118 D41 -0.04921 0.04291 0.000001000.00000 119 D42 -0.03504 0.02274 0.000001000.00000 120 D43 0.00871 0.00607 0.000001000.00000 121 D44 -0.00095 0.01676 0.000001000.00000 122 D45 0.01322 -0.00340 0.000001000.00000 123 D46 0.04616 -0.01721 0.000001000.00000 124 D47 0.04607 0.00238 0.000001000.00000 125 D48 0.04305 -0.02055 0.000001000.00000 126 D49 0.02833 -0.01214 0.000001000.00000 127 D50 0.02825 0.00745 0.000001000.00000 128 D51 0.02523 -0.01548 0.000001000.00000 129 D52 0.02583 -0.01157 0.000001000.00000 130 D53 0.02575 0.00802 0.000001000.00000 131 D54 0.02272 -0.01492 0.000001000.00000 132 D55 0.20532 -0.09493 0.000001000.00000 133 D56 0.00324 -0.00122 0.000001000.00000 134 D57 0.00529 0.00735 0.000001000.00000 135 D58 -0.00842 0.00961 0.000001000.00000 136 D59 0.01005 -0.01229 0.000001000.00000 137 D60 0.01209 -0.00371 0.000001000.00000 138 D61 -0.00161 -0.00145 0.000001000.00000 139 D62 0.01714 -0.01619 0.000001000.00000 140 D63 0.01919 -0.00761 0.000001000.00000 141 D64 0.00548 -0.00535 0.000001000.00000 142 D65 0.04955 0.05160 0.000001000.00000 143 D66 0.05108 0.03598 0.000001000.00000 144 D67 -0.04518 -0.06078 0.000001000.00000 145 D68 -0.05122 -0.04555 0.000001000.00000 146 D69 -0.02766 -0.01311 0.000001000.00000 147 D70 -0.14147 0.10326 0.000001000.00000 148 D71 0.04210 -0.04187 0.000001000.00000 149 D72 0.06639 -0.09510 0.000001000.00000 150 D73 -0.04741 0.02127 0.000001000.00000 151 D74 0.13615 -0.12386 0.000001000.00000 152 D75 -0.05837 0.01444 0.000001000.00000 153 D76 -0.17217 0.13081 0.000001000.00000 154 D77 0.01139 -0.01432 0.000001000.00000 155 D78 0.09241 -0.06841 0.000001000.00000 156 D79 0.23079 -0.18033 0.000001000.00000 157 D80 -0.04383 -0.00655 0.000001000.00000 158 D81 -0.04554 0.01060 0.000001000.00000 159 D82 -0.04003 -0.02090 0.000001000.00000 160 D83 -0.04174 -0.00375 0.000001000.00000 161 D84 -0.16202 0.07044 0.000001000.00000 162 D85 -0.16373 0.08759 0.000001000.00000 163 D86 0.08625 0.01851 0.000001000.00000 164 D87 0.09328 0.00111 0.000001000.00000 165 D88 0.02036 0.04417 0.000001000.00000 166 D89 0.02739 0.02678 0.000001000.00000 167 D90 0.19078 -0.08549 0.000001000.00000 168 D91 0.19781 -0.10288 0.000001000.00000 RFO step: Lambda0=7.604616624D-04 Lambda=-4.31378819D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02080591 RMS(Int)= 0.00101844 Iteration 2 RMS(Cart)= 0.00084434 RMS(Int)= 0.00062504 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00062504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 -0.00186 0.00000 0.00591 0.00604 2.62996 R2 2.62338 0.01361 0.00000 0.03344 0.03356 2.65695 R3 2.04984 0.00136 0.00000 0.00488 0.00488 2.05472 R4 2.07005 -0.00382 0.00000 -0.01441 -0.01391 2.05614 R5 2.86233 -0.00177 0.00000 -0.00682 -0.00634 2.85598 R6 4.47286 0.00217 0.00000 -0.09305 -0.09315 4.37970 R7 2.63528 -0.00397 0.00000 -0.00022 -0.00022 2.63506 R8 2.05618 -0.00049 0.00000 -0.00196 -0.00196 2.05422 R9 2.86190 -0.00016 0.00000 0.00015 0.00014 2.86204 R10 4.21642 0.00311 0.00000 -0.06676 -0.06674 4.14968 R11 2.05423 -0.00007 0.00000 -0.00171 -0.00171 2.05252 R12 8.63736 -0.00138 0.00000 0.01412 0.01356 8.65092 R13 2.07434 0.00047 0.00000 0.00101 0.00101 2.07535 R14 2.07149 -0.00075 0.00000 -0.00269 -0.00269 2.06880 R15 2.94153 0.00072 0.00000 -0.00051 0.00009 2.94162 R16 2.07679 -0.00043 0.00000 -0.00193 -0.00193 2.07486 R17 2.06752 0.00118 0.00000 0.00300 0.00300 2.07052 R18 2.61710 0.00345 0.00000 0.02930 0.02903 2.64613 R19 2.67104 -0.00192 0.00000 -0.01994 -0.02025 2.65079 R20 2.63919 -0.00193 0.00000 0.00286 0.00301 2.64220 R21 2.05698 -0.00300 0.00000 -0.00274 -0.00225 2.05473 R22 2.82487 -0.00537 0.00000 -0.02886 -0.02885 2.79602 R23 2.03898 0.00094 0.00000 0.00384 0.00384 2.04282 R24 2.76889 0.00442 0.00000 0.02481 0.02500 2.79389 R25 2.27139 0.00035 0.00000 -0.00010 -0.00010 2.27129 R26 2.26959 0.00133 0.00000 0.00174 0.00174 2.27133 A1 2.05858 0.00084 0.00000 0.02210 0.02097 2.07955 A2 2.10569 -0.00174 0.00000 -0.01525 -0.01632 2.08937 A3 2.07594 0.00127 0.00000 0.01610 0.01531 2.09125 A4 2.05764 0.00038 0.00000 0.01548 0.01567 2.07331 A5 2.09894 0.00008 0.00000 -0.00425 -0.00467 2.09427 A6 1.70438 0.00033 0.00000 -0.01135 -0.01122 1.69317 A7 2.04302 -0.00020 0.00000 -0.01224 -0.01210 2.03093 A8 1.76480 0.00075 0.00000 0.00754 0.00763 1.77242 A9 1.62710 -0.00172 0.00000 0.00557 0.00558 1.63268 A10 2.07712 -0.00095 0.00000 0.00054 -0.00080 2.07633 A11 2.10395 -0.00060 0.00000 -0.02953 -0.03132 2.07263 A12 1.66910 0.00319 0.00000 0.06176 0.06324 1.73235 A13 2.03465 0.00112 0.00000 0.00081 0.00073 2.03537 A14 1.70373 0.00064 0.00000 0.00465 0.00401 1.70774 A15 1.68375 -0.00279 0.00000 0.00474 0.00491 1.68866 A16 2.09002 -0.00289 0.00000 -0.03124 -0.03235 2.05767 A17 2.09754 0.00081 0.00000 -0.00808 -0.00854 2.08900 A18 2.07779 0.00177 0.00000 0.02498 0.02372 2.10151 A19 0.65023 0.00070 0.00000 0.00401 0.00425 0.65447 A20 1.85938 -0.00020 0.00000 -0.00051 -0.00021 1.85917 A21 1.92751 -0.00076 0.00000 -0.00105 -0.00071 1.92681 A22 1.95741 0.00294 0.00000 0.02488 0.02414 1.98155 A23 1.84432 0.00061 0.00000 0.00240 0.00216 1.84648 A24 1.91721 -0.00081 0.00000 -0.00836 -0.00799 1.90922 A25 1.95225 -0.00186 0.00000 -0.01804 -0.01814 1.93410 A26 1.98107 -0.00068 0.00000 -0.01993 -0.02020 1.96087 A27 1.87653 0.00015 0.00000 -0.00149 -0.00178 1.87475 A28 1.93080 -0.00094 0.00000 -0.00105 -0.00080 1.93000 A29 1.92756 -0.00049 0.00000 -0.01000 -0.00993 1.91763 A30 1.91344 0.00159 0.00000 0.02487 0.02474 1.93819 A31 1.82802 0.00042 0.00000 0.00920 0.00920 1.83722 A32 1.90287 -0.00038 0.00000 0.00053 0.00032 1.90319 A33 1.91903 -0.00042 0.00000 -0.02952 -0.03003 1.88900 A34 1.57497 0.00036 0.00000 0.02218 0.02251 1.59747 A35 1.73416 -0.00078 0.00000 -0.01131 -0.01177 1.72238 A36 2.19221 0.00087 0.00000 0.03054 0.03067 2.22287 A37 1.87175 -0.00032 0.00000 -0.00681 -0.00678 1.86497 A38 2.07429 -0.00014 0.00000 -0.01582 -0.01588 2.05840 A39 1.81089 0.00198 0.00000 0.04265 0.04278 1.85367 A40 1.53625 -0.00084 0.00000 0.03435 0.03602 1.57227 A41 1.67927 -0.00035 0.00000 0.01192 0.01119 1.69046 A42 2.25930 -0.00180 0.00000 -0.04685 -0.04874 2.21056 A43 1.87438 0.00145 0.00000 0.01033 0.00949 1.88387 A44 2.09680 0.00008 0.00000 0.00491 0.00278 2.09958 A45 0.68450 0.00046 0.00000 -0.01097 -0.01142 0.67308 A46 1.87079 0.00164 0.00000 0.00948 0.00951 1.88030 A47 2.14205 -0.00114 0.00000 -0.01693 -0.01712 2.12493 A48 2.27021 -0.00047 0.00000 0.00789 0.00770 2.27790 A49 1.88229 -0.00237 0.00000 -0.01350 -0.01305 1.86924 A50 2.10928 0.00166 0.00000 0.01751 0.01728 2.12656 A51 2.29152 0.00071 0.00000 -0.00402 -0.00425 2.28727 D1 -2.96684 -0.00052 0.00000 -0.02986 -0.03055 -2.99739 D2 0.61491 -0.00113 0.00000 -0.02439 -0.02488 0.59004 D3 -1.10053 0.00067 0.00000 -0.02310 -0.02365 -1.12418 D4 -0.13923 0.00099 0.00000 0.05464 0.05421 -0.08501 D5 -2.84066 0.00039 0.00000 0.06011 0.05989 -2.78077 D6 1.72708 0.00219 0.00000 0.06140 0.06111 1.78819 D7 -0.05616 0.00195 0.00000 0.08387 0.08422 0.02806 D8 2.88176 0.00040 0.00000 0.00586 0.00804 2.88980 D9 -2.88925 0.00101 0.00000 0.00666 0.00519 -2.88406 D10 0.04867 -0.00054 0.00000 -0.07134 -0.07099 -0.02232 D11 2.06699 0.00121 0.00000 0.01034 0.01026 2.07725 D12 -1.50063 0.00186 0.00000 0.00678 0.00634 -1.49428 D13 -0.55144 0.00050 0.00000 0.00217 0.00174 -0.54971 D14 1.58583 -0.00045 0.00000 -0.02456 -0.02472 1.56111 D15 -2.71085 -0.00036 0.00000 -0.01502 -0.01520 -2.72605 D16 3.02674 -0.00024 0.00000 0.00085 0.00054 3.02728 D17 -1.11917 -0.00120 0.00000 -0.02588 -0.02591 -1.14508 D18 0.86734 -0.00110 0.00000 -0.01635 -0.01640 0.85094 D19 1.20780 -0.00013 0.00000 -0.00846 -0.00880 1.19900 D20 -2.93812 -0.00109 0.00000 -0.03519 -0.03525 -2.97337 D21 -0.95161 -0.00099 0.00000 -0.02566 -0.02574 -0.97734 D22 0.94041 0.00047 0.00000 0.01467 0.01427 0.95468 D23 -3.06954 -0.00133 0.00000 -0.01724 -0.01669 -3.08623 D24 -0.97332 -0.00135 0.00000 -0.00839 -0.00892 -0.98223 D25 3.04346 0.00118 0.00000 0.02956 0.02937 3.07283 D26 -0.96650 -0.00062 0.00000 -0.00236 -0.00158 -0.96808 D27 1.12973 -0.00064 0.00000 0.00649 0.00619 1.13592 D28 -1.17354 0.00066 0.00000 0.01960 0.01963 -1.15391 D29 1.09969 -0.00114 0.00000 -0.01231 -0.01132 1.08836 D30 -3.08727 -0.00116 0.00000 -0.00346 -0.00355 -3.09082 D31 3.00045 -0.00033 0.00000 -0.02545 -0.02435 2.97609 D32 0.06022 0.00130 0.00000 0.05544 0.05621 0.11644 D33 -0.54052 -0.00129 0.00000 -0.10484 -0.10317 -0.64370 D34 2.80244 0.00034 0.00000 -0.02395 -0.02260 2.77983 D35 1.22115 -0.00274 0.00000 -0.06728 -0.06678 1.15437 D36 -1.71907 -0.00111 0.00000 0.01361 0.01379 -1.70528 D37 -1.55787 0.00124 0.00000 0.07573 0.07589 -1.48198 D38 2.73060 0.00100 0.00000 0.07371 0.07382 2.80442 D39 0.54028 0.00182 0.00000 0.07960 0.08014 0.62042 D40 1.19367 -0.00014 0.00000 -0.00165 -0.00122 1.19246 D41 -0.80105 -0.00038 0.00000 -0.00367 -0.00329 -0.80434 D42 -2.99136 0.00044 0.00000 0.00222 0.00303 -2.98833 D43 2.97186 -0.00066 0.00000 0.00637 0.00616 2.97801 D44 0.97714 -0.00090 0.00000 0.00435 0.00408 0.98122 D45 -1.21318 -0.00008 0.00000 0.01024 0.01040 -1.20278 D46 -1.05456 0.00029 0.00000 0.02956 0.02958 -1.02498 D47 2.98796 -0.00071 0.00000 -0.00584 -0.00542 2.98255 D48 0.90544 -0.00056 0.00000 0.00713 0.00772 0.91315 D49 3.12862 0.00046 0.00000 0.01498 0.01457 -3.14000 D50 0.88796 -0.00054 0.00000 -0.02042 -0.02044 0.86752 D51 -1.19457 -0.00039 0.00000 -0.00745 -0.00730 -1.20187 D52 1.06916 -0.00022 0.00000 0.01221 0.01194 1.08110 D53 -1.17149 -0.00122 0.00000 -0.02318 -0.02306 -1.19456 D54 3.02916 -0.00107 0.00000 -0.01022 -0.00993 3.01924 D55 -1.63410 -0.00014 0.00000 0.02776 0.02752 -1.60658 D56 -0.01351 -0.00051 0.00000 -0.02257 -0.02264 -0.03615 D57 -2.12229 0.00013 0.00000 0.00047 0.00015 -2.12214 D58 2.15533 -0.00102 0.00000 -0.01933 -0.01965 2.13568 D59 2.05070 0.00056 0.00000 -0.01305 -0.01296 2.03774 D60 -0.05808 0.00120 0.00000 0.00999 0.00983 -0.04825 D61 -2.06365 0.00005 0.00000 -0.00981 -0.00997 -2.07362 D62 -2.19021 -0.00033 0.00000 -0.02638 -0.02602 -2.21623 D63 1.98419 0.00031 0.00000 -0.00335 -0.00323 1.98096 D64 -0.02137 -0.00084 0.00000 -0.02314 -0.02303 -0.04440 D65 -0.20511 -0.00011 0.00000 0.00151 0.00136 -0.20375 D66 2.92017 0.00103 0.00000 0.02780 0.02755 2.94772 D67 0.18281 -0.00018 0.00000 0.01311 0.01317 0.19598 D68 -2.94591 0.00002 0.00000 0.01431 0.01477 -2.93114 D69 0.06369 -0.00160 0.00000 -0.03165 -0.03167 0.03203 D70 -1.66312 -0.00151 0.00000 -0.09747 -0.09564 -1.75876 D71 1.82921 -0.00081 0.00000 0.00028 0.00031 1.82953 D72 1.90311 -0.00097 0.00000 -0.00891 -0.00937 1.89374 D73 0.17629 -0.00088 0.00000 -0.07473 -0.07334 0.10295 D74 -2.61456 -0.00018 0.00000 0.02302 0.02261 -2.59195 D75 -1.80534 -0.00037 0.00000 -0.00253 -0.00258 -1.80793 D76 2.75103 -0.00028 0.00000 -0.06836 -0.06655 2.68447 D77 -0.03983 0.00042 0.00000 0.02940 0.02940 -0.01043 D78 -0.80959 0.00038 0.00000 0.03093 0.03100 -0.77859 D79 2.95751 -0.00028 0.00000 0.01892 0.01870 2.97621 D80 -1.84523 0.00051 0.00000 0.01745 0.01791 -1.82732 D81 1.31429 -0.00074 0.00000 -0.01114 -0.01107 1.30322 D82 0.15162 -0.00038 0.00000 -0.02179 -0.02161 0.13001 D83 -2.97205 -0.00163 0.00000 -0.05037 -0.05059 -3.02264 D84 2.77139 0.00056 0.00000 0.00156 0.00189 2.77328 D85 -0.35227 -0.00068 0.00000 -0.02702 -0.02709 -0.37936 D86 1.77636 0.00184 0.00000 0.02326 0.02340 1.79976 D87 -1.37994 0.00162 0.00000 0.02209 0.02181 -1.35813 D88 -0.08321 -0.00045 0.00000 -0.02872 -0.02881 -0.11202 D89 3.04367 -0.00066 0.00000 -0.02988 -0.03040 3.01327 D90 -2.91298 0.00067 0.00000 0.07075 0.07239 -2.84060 D91 0.21390 0.00045 0.00000 0.06959 0.07079 0.28469 Item Value Threshold Converged? Maximum Force 0.013607 0.000450 NO RMS Force 0.001708 0.000300 NO Maximum Displacement 0.076976 0.001800 NO RMS Displacement 0.020950 0.001200 NO Predicted change in Energy=-2.022864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298993 1.602566 0.287409 2 6 0 -0.996591 1.413986 -0.184577 3 6 0 0.769308 -0.672747 -0.310520 4 6 0 1.207158 0.530171 0.242351 5 1 0 0.660483 2.609411 0.481916 6 1 0 -1.652504 2.277469 -0.274325 7 1 0 1.494252 -1.460861 -0.497605 8 1 0 2.267959 0.717312 0.381612 9 6 0 -0.659963 -1.109677 -0.065430 10 1 0 -0.665794 -1.631042 0.901137 11 1 0 -0.963810 -1.854760 -0.807747 12 6 0 -1.672282 0.072014 -0.021337 13 1 0 -2.192865 0.081625 0.945324 14 1 0 -2.460046 -0.056418 -0.771956 15 8 0 1.671742 1.968917 -2.585288 16 6 0 0.488189 -0.024309 -2.389595 17 6 0 -0.436814 1.024125 -2.399551 18 1 0 0.328307 -1.048431 -2.718022 19 1 0 -1.485229 0.957386 -2.654427 20 6 0 1.820624 0.576973 -2.618212 21 8 0 2.890620 0.059400 -2.796611 22 6 0 0.305249 2.284000 -2.618439 23 8 0 -0.082538 3.404800 -2.813564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391716 0.000000 3 C 2.399117 2.736552 0.000000 4 C 1.405996 2.412449 1.394414 0.000000 5 H 1.087311 2.149221 3.378219 2.163212 0.000000 6 H 2.139948 1.088062 3.817101 3.390821 2.456011 7 H 3.380750 3.816678 1.087045 2.143401 4.268694 8 H 2.160873 3.385736 2.158069 1.086146 2.484769 9 C 2.898336 2.548801 1.514527 2.503991 3.984316 10 H 3.429824 3.249677 2.108545 2.934756 4.462757 11 H 3.840200 3.327779 2.155942 3.391711 4.922436 12 C 2.514724 1.511322 2.568980 2.927561 3.483309 13 H 2.992569 2.117293 3.304647 3.500789 3.840057 14 H 3.389215 2.156108 3.319867 3.849843 4.291450 15 O 3.204847 3.631992 3.601021 3.206458 3.292510 16 C 3.138290 3.022477 2.195917 2.784152 3.900223 17 C 2.845305 2.317640 2.949264 3.150601 3.466995 18 H 4.007650 3.773221 2.476224 3.468165 4.871320 19 H 3.500586 2.558790 3.637880 3.977786 4.143660 20 C 3.436544 3.815740 2.827102 2.925979 3.884267 21 O 4.313823 4.875247 3.349127 3.505846 4.714320 22 C 2.984685 2.894027 3.779443 3.474690 3.137560 23 O 3.606889 3.422047 4.859759 4.389239 3.470578 6 7 8 9 10 6 H 0.000000 7 H 4.891527 0.000000 8 H 4.270171 2.473072 0.000000 9 C 3.535750 2.225027 3.480008 0.000000 10 H 4.199020 2.579000 3.793624 1.098229 0.000000 11 H 4.223050 2.508667 4.298192 1.094763 1.749042 12 C 2.220006 3.550137 4.013013 1.556639 2.182745 13 H 2.569292 4.249251 4.541015 2.188746 2.295022 14 H 2.519284 4.205258 4.927819 2.202006 2.915137 15 O 4.060341 4.019117 3.274826 4.611320 5.529823 16 C 3.788814 2.579819 3.375969 2.810341 3.839555 17 C 2.750520 3.677168 3.891632 3.170335 4.242274 18 H 4.577868 2.541609 4.060520 2.831373 3.798156 19 H 2.726809 4.401943 4.833382 3.414194 4.473642 20 C 4.521959 2.959098 3.036238 3.938883 4.841841 21 O 5.649932 3.089735 3.304793 4.629549 5.401760 22 C 3.054130 4.464935 3.912421 4.355058 5.353307 23 O 3.191144 5.614675 4.791301 5.316592 6.284815 11 12 13 14 15 11 H 0.000000 12 C 2.198369 0.000000 13 H 2.886766 1.097967 0.000000 14 H 2.339665 1.095672 1.743414 0.000000 15 O 4.972554 4.621102 5.564376 4.945890 0.000000 16 C 2.821541 3.207110 4.280298 3.363016 2.326380 17 C 3.331597 2.844081 3.893611 2.812491 2.318004 18 H 2.443130 3.539755 4.588403 3.542058 3.305575 19 H 3.404448 2.784248 3.771725 2.349844 3.315786 20 C 4.116331 4.381682 5.390014 4.704677 1.400271 21 O 4.740909 5.340634 6.312241 5.722086 2.275209 22 C 4.692381 3.943152 4.877646 4.066191 1.402740 23 O 5.697623 4.629393 5.442996 4.669126 2.278456 16 17 18 19 20 16 C 0.000000 17 C 1.398193 0.000000 18 H 1.087315 2.232111 0.000000 19 H 2.219964 1.081013 2.704859 0.000000 20 C 1.479591 2.311663 2.208826 3.327866 0.000000 21 O 2.438102 3.487143 2.792653 4.469300 1.201914 22 C 2.326827 1.478464 3.333998 2.228679 2.282608 23 O 3.502037 2.442239 4.473163 2.825367 3.414204 21 22 23 21 O 0.000000 22 C 3.415367 0.000000 23 O 4.475673 1.201934 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918670 -0.645847 1.473274 2 6 0 1.338911 -1.357675 0.353644 3 6 0 1.275971 1.375414 0.231260 4 6 0 0.900188 0.759175 1.424334 5 1 0 0.413008 -1.165337 2.283634 6 1 0 1.223500 -2.439577 0.346779 7 1 0 1.121201 2.445620 0.120025 8 1 0 0.362695 1.316991 2.185685 9 6 0 2.396684 0.763576 -0.583264 10 1 0 3.334799 1.153612 -0.166226 11 1 0 2.357666 1.123169 -1.616548 12 6 0 2.419080 -0.792286 -0.539476 13 1 0 3.384233 -1.140812 -0.148909 14 1 0 2.346017 -1.215447 -1.547490 15 8 0 -2.038199 -0.022106 0.406075 16 6 0 -0.373793 0.699108 -1.050512 17 6 0 -0.375374 -0.699050 -1.060179 18 1 0 -0.062096 1.364140 -1.852279 19 1 0 0.017431 -1.339508 -1.837422 20 6 0 -1.506839 1.123513 -0.198881 21 8 0 -1.958196 2.217301 0.012079 22 6 0 -1.493013 -1.159032 -0.208620 23 8 0 -1.941276 -2.258223 -0.020245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289414 0.8509199 0.6478154 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2963419341 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= 215 RedAO= T EigKep= 8.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002154 -0.000430 -0.003294 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.682696217 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 0.001622486 -0.001627483 0.002657744 2 6 0.002060581 0.000120839 0.000406878 3 6 0.000277417 0.002077424 -0.001028621 4 6 -0.002775562 0.004285436 -0.000610532 5 1 0.000254559 -0.000505854 -0.000044474 6 1 0.000767623 0.000026891 -0.002134383 7 1 0.000131496 -0.000466232 0.000765535 8 1 0.000144371 -0.000295471 0.000701948 9 6 -0.001256756 -0.003000639 0.000357513 10 1 -0.000366669 -0.000121148 -0.000212031 11 1 0.000016620 -0.000407370 -0.000220015 12 6 0.000338159 -0.000797355 -0.001573562 13 1 0.000807870 -0.000221998 0.000667348 14 1 0.000250677 0.000305124 -0.000032778 15 8 0.000174844 -0.001076894 -0.001212570 16 6 0.000012220 -0.001559657 -0.001334055 17 6 -0.001765367 0.000295068 0.000884724 18 1 -0.002410945 0.003112986 0.001904717 19 1 -0.000241945 0.000275340 -0.000416278 20 6 0.003099029 0.002434545 0.000011757 21 8 -0.000377177 -0.000063141 0.000492717 22 6 -0.001104459 -0.002585110 -0.001623848 23 8 0.000340930 -0.000205301 0.001592265 ------------------------------------------------------------------- Cartesian Forces: Max 0.004285436 RMS 0.001376062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003414428 RMS 0.000687257 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02737 0.00121 0.00465 0.01164 0.01199 Eigenvalues --- 0.01399 0.01583 0.01672 0.01824 0.02194 Eigenvalues --- 0.02533 0.02839 0.03065 0.03160 0.03283 Eigenvalues --- 0.03402 0.03704 0.04010 0.04303 0.04565 Eigenvalues --- 0.04781 0.05322 0.05762 0.06337 0.08218 Eigenvalues --- 0.08384 0.08703 0.08807 0.09297 0.11189 Eigenvalues --- 0.11217 0.11516 0.11929 0.13353 0.15001 Eigenvalues --- 0.15372 0.18271 0.19074 0.21913 0.22955 Eigenvalues --- 0.24469 0.24942 0.25646 0.27546 0.28580 Eigenvalues --- 0.29481 0.30338 0.31495 0.31750 0.32912 Eigenvalues --- 0.33041 0.33287 0.34245 0.35871 0.35886 Eigenvalues --- 0.36034 0.36685 0.46133 0.48838 0.52899 Eigenvalues --- 0.58701 0.93166 0.942031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R12 D79 R2 1 0.54392 0.49945 0.17582 -0.16863 0.15233 D76 D91 D2 D33 D70 1 0.13995 -0.13285 -0.12981 0.12921 0.12769 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04955 -0.07630 -0.00176 -0.02737 2 R2 -0.04098 0.15233 0.00095 0.00121 3 R3 -0.00050 0.00093 -0.00037 0.00465 4 R4 0.00117 -0.00134 -0.00061 0.01164 5 R5 0.02418 -0.01664 -0.00027 0.01199 6 R6 -0.40457 0.49945 0.00024 0.01399 7 R7 0.05566 -0.07931 -0.00043 0.01583 8 R8 0.00254 -0.00042 -0.00041 0.01672 9 R9 0.01684 -0.01629 -0.00028 0.01824 10 R10 -0.44221 0.54392 -0.00006 0.02194 11 R11 0.00000 0.00062 -0.00038 0.02533 12 R12 -0.10041 0.17582 0.00023 0.02839 13 R13 -0.00187 0.00082 -0.00022 0.03065 14 R14 0.00078 0.00016 0.00116 0.03160 15 R15 0.00248 0.01688 0.00096 0.03283 16 R16 -0.00176 0.00045 -0.00061 0.03402 17 R17 0.00039 0.00193 -0.00131 0.03704 18 R18 0.00422 0.00792 -0.00073 0.04010 19 R19 0.00141 -0.00145 -0.00026 0.04303 20 R20 0.06269 -0.08106 0.00050 0.04565 21 R21 0.00721 -0.00374 -0.00039 0.04781 22 R22 0.01793 -0.01189 0.00021 0.05322 23 R23 0.00681 -0.00505 0.00045 0.05762 24 R24 0.01427 0.00397 -0.00024 0.06337 25 R25 -0.00187 0.00133 0.00081 0.08218 26 R26 -0.00188 0.00104 -0.00021 0.08384 27 A1 -0.01622 0.01780 0.00182 0.08703 28 A2 0.00702 0.00497 0.00157 0.08807 29 A3 0.01938 -0.02018 -0.00088 0.09297 30 A4 -0.00649 0.02829 -0.00037 0.11189 31 A5 -0.04075 0.03394 0.00051 0.11217 32 A6 0.03358 -0.08420 -0.00001 0.11516 33 A7 -0.01215 -0.01785 0.00050 0.11929 34 A8 0.06579 -0.01449 0.00070 0.13353 35 A9 0.03627 -0.00161 -0.00225 0.15001 36 A10 -0.00644 0.01790 0.00135 0.15372 37 A11 -0.03878 0.03340 0.00059 0.18271 38 A12 0.05364 -0.09492 -0.00177 0.19074 39 A13 -0.01270 0.01288 0.00116 0.21913 40 A14 0.02997 -0.01645 -0.00132 0.22955 41 A15 0.04008 -0.02485 -0.00173 0.24469 42 A16 -0.00334 0.00565 -0.00203 0.24942 43 A17 0.01551 -0.01186 -0.00200 0.25646 44 A18 0.00336 0.01297 -0.00207 0.27546 45 A19 -0.04820 0.03751 0.00057 0.28580 46 A20 0.00934 -0.02032 -0.00012 0.29481 47 A21 -0.00329 -0.00831 -0.00283 0.30338 48 A22 -0.01590 0.03520 0.00075 0.31495 49 A23 0.00560 0.00339 0.00009 0.31750 50 A24 0.00576 -0.00940 -0.00045 0.32912 51 A25 0.00052 -0.00349 -0.00077 0.33041 52 A26 -0.00471 0.01363 0.00130 0.33287 53 A27 0.00411 -0.00371 -0.00214 0.34245 54 A28 -0.00647 -0.00417 0.00037 0.35871 55 A29 0.00100 -0.00167 -0.00059 0.35886 56 A30 -0.00149 0.00059 -0.00108 0.36034 57 A31 0.00868 -0.00616 0.00195 0.36685 58 A32 0.01736 -0.01092 -0.00210 0.46133 59 A33 0.00090 0.00235 0.00071 0.48838 60 A34 0.08581 -0.06070 -0.00153 0.52899 61 A35 0.04157 -0.01436 -0.00132 0.58701 62 A36 -0.04570 0.00916 0.00024 0.93166 63 A37 -0.01220 0.00704 -0.00072 0.94203 64 A38 -0.01382 0.02696 0.000001000.00000 65 A39 0.03615 -0.02491 0.000001000.00000 66 A40 0.06816 -0.09463 0.000001000.00000 67 A41 0.05068 -0.02527 0.000001000.00000 68 A42 -0.04268 0.02437 0.000001000.00000 69 A43 -0.00313 0.01975 0.000001000.00000 70 A44 -0.02473 0.02384 0.000001000.00000 71 A45 -0.01022 0.05703 0.000001000.00000 72 A46 0.00719 0.00226 0.000001000.00000 73 A47 -0.00026 -0.00128 0.000001000.00000 74 A48 -0.00690 -0.00079 0.000001000.00000 75 A49 0.00322 -0.00806 0.000001000.00000 76 A50 0.00264 0.00521 0.000001000.00000 77 A51 -0.00577 0.00247 0.000001000.00000 78 D1 -0.03459 -0.02406 0.000001000.00000 79 D2 0.11598 -0.12981 0.000001000.00000 80 D3 0.06171 -0.08437 0.000001000.00000 81 D4 0.01787 -0.01401 0.000001000.00000 82 D5 0.16844 -0.11976 0.000001000.00000 83 D6 0.11417 -0.07432 0.000001000.00000 84 D7 -0.00815 0.00370 0.000001000.00000 85 D8 0.05293 0.03226 0.000001000.00000 86 D9 -0.05901 -0.00973 0.000001000.00000 87 D10 0.00208 0.01884 0.000001000.00000 88 D11 0.12350 -0.08409 0.000001000.00000 89 D12 -0.02899 0.03042 0.000001000.00000 90 D13 -0.11134 0.11701 0.000001000.00000 91 D14 -0.11024 0.12079 0.000001000.00000 92 D15 -0.10099 0.10929 0.000001000.00000 93 D16 0.03407 0.00273 0.000001000.00000 94 D17 0.03517 0.00652 0.000001000.00000 95 D18 0.04442 -0.00498 0.000001000.00000 96 D19 -0.05729 0.02348 0.000001000.00000 97 D20 -0.05618 0.02726 0.000001000.00000 98 D21 -0.04694 0.01576 0.000001000.00000 99 D22 0.00638 0.03846 0.000001000.00000 100 D23 -0.00536 0.02341 0.000001000.00000 101 D24 -0.01707 0.03236 0.000001000.00000 102 D25 0.02775 0.03795 0.000001000.00000 103 D26 0.01602 0.02291 0.000001000.00000 104 D27 0.00430 0.03185 0.000001000.00000 105 D28 0.03644 0.01645 0.000001000.00000 106 D29 0.02471 0.00141 0.000001000.00000 107 D30 0.01299 0.01035 0.000001000.00000 108 D31 0.03439 -0.01941 0.000001000.00000 109 D32 -0.02916 -0.04403 0.000001000.00000 110 D33 -0.10003 0.12921 0.000001000.00000 111 D34 -0.16358 0.10459 0.000001000.00000 112 D35 -0.03199 0.05273 0.000001000.00000 113 D36 -0.09554 0.02811 0.000001000.00000 114 D37 0.08693 -0.11453 0.000001000.00000 115 D38 0.07689 -0.10337 0.000001000.00000 116 D39 0.09091 -0.11892 0.000001000.00000 117 D40 -0.04246 0.03184 0.000001000.00000 118 D41 -0.05250 0.04300 0.000001000.00000 119 D42 -0.03848 0.02745 0.000001000.00000 120 D43 0.01043 0.00263 0.000001000.00000 121 D44 0.00039 0.01379 0.000001000.00000 122 D45 0.01441 -0.00176 0.000001000.00000 123 D46 0.03910 -0.02695 0.000001000.00000 124 D47 0.04998 -0.01013 0.000001000.00000 125 D48 0.04316 -0.02450 0.000001000.00000 126 D49 0.02370 -0.01652 0.000001000.00000 127 D50 0.03458 0.00031 0.000001000.00000 128 D51 0.02776 -0.01407 0.000001000.00000 129 D52 0.02176 -0.02091 0.000001000.00000 130 D53 0.03264 -0.00408 0.000001000.00000 131 D54 0.02581 -0.01846 0.000001000.00000 132 D55 0.20772 -0.09119 0.000001000.00000 133 D56 0.00786 0.00381 0.000001000.00000 134 D57 0.00505 0.00079 0.000001000.00000 135 D58 -0.00530 0.00899 0.000001000.00000 136 D59 0.01347 -0.00582 0.000001000.00000 137 D60 0.01066 -0.00884 0.000001000.00000 138 D61 0.00031 -0.00064 0.000001000.00000 139 D62 0.02403 -0.00934 0.000001000.00000 140 D63 0.02123 -0.01236 0.000001000.00000 141 D64 0.01088 -0.00416 0.000001000.00000 142 D65 0.05348 0.03762 0.000001000.00000 143 D66 0.05029 0.02002 0.000001000.00000 144 D67 -0.05025 -0.05460 0.000001000.00000 145 D68 -0.05578 -0.03058 0.000001000.00000 146 D69 -0.02200 -0.00749 0.000001000.00000 147 D70 -0.12276 0.12769 0.000001000.00000 148 D71 0.04780 -0.03825 0.000001000.00000 149 D72 0.07126 -0.08405 0.000001000.00000 150 D73 -0.02950 0.05113 0.000001000.00000 151 D74 0.14106 -0.11481 0.000001000.00000 152 D75 -0.06407 0.00478 0.000001000.00000 153 D76 -0.16483 0.13995 0.000001000.00000 154 D77 0.00573 -0.02599 0.000001000.00000 155 D78 0.08950 -0.07751 0.000001000.00000 156 D79 0.23882 -0.16863 0.000001000.00000 157 D80 -0.05138 -0.00382 0.000001000.00000 158 D81 -0.04774 0.01586 0.000001000.00000 159 D82 -0.03774 -0.00484 0.000001000.00000 160 D83 -0.03410 0.01484 0.000001000.00000 161 D84 -0.17017 0.06826 0.000001000.00000 162 D85 -0.16653 0.08794 0.000001000.00000 163 D86 0.08591 0.01601 0.000001000.00000 164 D87 0.09225 -0.01103 0.000001000.00000 165 D88 0.02810 0.04785 0.000001000.00000 166 D89 0.03444 0.02081 0.000001000.00000 167 D90 0.19173 -0.10581 0.000001000.00000 168 D91 0.19807 -0.13285 0.000001000.00000 RFO step: Lambda0=1.127638223D-04 Lambda=-9.76329270D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03031250 RMS(Int)= 0.00071984 Iteration 2 RMS(Cart)= 0.00079734 RMS(Int)= 0.00026986 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00026986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62996 0.00020 0.00000 -0.00588 -0.00583 2.62414 R2 2.65695 -0.00341 0.00000 -0.00859 -0.00855 2.64840 R3 2.05472 -0.00039 0.00000 -0.00127 -0.00127 2.05345 R4 2.05614 0.00113 0.00000 0.00066 0.00105 2.05719 R5 2.85598 0.00098 0.00000 0.00423 0.00434 2.86033 R6 4.37970 -0.00021 0.00000 -0.01226 -0.01203 4.36767 R7 2.63506 0.00156 0.00000 -0.00628 -0.00629 2.62877 R8 2.05422 0.00029 0.00000 0.00078 0.00078 2.05499 R9 2.86204 0.00097 0.00000 0.00028 0.00023 2.86227 R10 4.14968 0.00053 0.00000 0.11893 0.11894 4.26862 R11 2.05252 0.00018 0.00000 0.00128 0.00128 2.05379 R12 8.65092 -0.00171 0.00000 -0.06929 -0.06973 8.58119 R13 2.07535 -0.00012 0.00000 -0.00049 -0.00049 2.07487 R14 2.06880 0.00041 0.00000 0.00231 0.00231 2.07111 R15 2.94162 -0.00062 0.00000 0.00127 0.00135 2.94297 R16 2.07486 0.00020 0.00000 0.00085 0.00085 2.07570 R17 2.07052 -0.00020 0.00000 -0.00198 -0.00198 2.06854 R18 2.64613 -0.00180 0.00000 -0.00715 -0.00717 2.63896 R19 2.65079 0.00023 0.00000 0.00095 0.00092 2.65172 R20 2.64220 -0.00006 0.00000 -0.00680 -0.00646 2.63574 R21 2.05473 -0.00191 0.00000 -0.00922 -0.00902 2.04571 R22 2.79602 0.00250 0.00000 0.00751 0.00749 2.80351 R23 2.04282 0.00032 0.00000 0.00215 0.00215 2.04497 R24 2.79389 -0.00187 0.00000 -0.00431 -0.00427 2.78962 R25 2.27129 -0.00038 0.00000 -0.00035 -0.00035 2.27094 R26 2.27133 -0.00056 0.00000 -0.00062 -0.00062 2.27071 A1 2.07955 -0.00054 0.00000 -0.00558 -0.00565 2.07389 A2 2.08937 0.00065 0.00000 0.00785 0.00794 2.09730 A3 2.09125 -0.00020 0.00000 -0.00187 -0.00183 2.08942 A4 2.07331 -0.00044 0.00000 -0.00341 -0.00361 2.06970 A5 2.09427 -0.00003 0.00000 -0.00596 -0.00635 2.08792 A6 1.69317 0.00161 0.00000 0.01067 0.01065 1.70382 A7 2.03093 0.00053 0.00000 0.01340 0.01395 2.04488 A8 1.77242 -0.00050 0.00000 -0.03121 -0.03110 1.74132 A9 1.63268 -0.00129 0.00000 0.01082 0.01082 1.64350 A10 2.07633 0.00012 0.00000 0.00077 0.00062 2.07694 A11 2.07263 0.00055 0.00000 0.01999 0.01901 2.09164 A12 1.73235 0.00061 0.00000 -0.02046 -0.02009 1.71226 A13 2.03537 -0.00088 0.00000 -0.00146 -0.00133 2.03405 A14 1.70774 0.00021 0.00000 0.01240 0.01238 1.72012 A15 1.68866 -0.00041 0.00000 -0.03328 -0.03320 1.65546 A16 2.05767 0.00077 0.00000 0.01360 0.01345 2.07113 A17 2.08900 -0.00030 0.00000 -0.00117 -0.00101 2.08799 A18 2.10151 -0.00037 0.00000 -0.01005 -0.01008 2.09143 A19 0.65447 0.00015 0.00000 0.02126 0.02126 0.67573 A20 1.85917 0.00086 0.00000 0.00955 0.00989 1.86906 A21 1.92681 0.00045 0.00000 -0.00345 -0.00307 1.92373 A22 1.98155 -0.00192 0.00000 -0.00746 -0.00856 1.97298 A23 1.84648 -0.00040 0.00000 -0.00417 -0.00433 1.84214 A24 1.90922 0.00008 0.00000 -0.00292 -0.00244 1.90678 A25 1.93410 0.00101 0.00000 0.00862 0.00880 1.94290 A26 1.96087 0.00108 0.00000 0.00954 0.00852 1.96939 A27 1.87475 -0.00027 0.00000 -0.01207 -0.01180 1.86296 A28 1.93000 -0.00052 0.00000 0.00269 0.00299 1.93300 A29 1.91763 -0.00078 0.00000 -0.01382 -0.01337 1.90426 A30 1.93819 -0.00007 0.00000 0.00239 0.00248 1.94067 A31 1.83722 0.00050 0.00000 0.01050 0.01038 1.84760 A32 1.90319 -0.00004 0.00000 0.00168 0.00163 1.90482 A33 1.88900 -0.00033 0.00000 -0.01537 -0.01585 1.87315 A34 1.59747 -0.00001 0.00000 -0.02345 -0.02342 1.57405 A35 1.72238 0.00034 0.00000 -0.00411 -0.00385 1.71853 A36 2.22287 -0.00040 0.00000 -0.01244 -0.01328 2.20960 A37 1.86497 0.00005 0.00000 0.00733 0.00713 1.87210 A38 2.05840 0.00040 0.00000 0.03166 0.03142 2.08982 A39 1.85367 -0.00019 0.00000 0.01042 0.01038 1.86406 A40 1.57227 0.00019 0.00000 0.01448 0.01425 1.58651 A41 1.69046 0.00001 0.00000 -0.01055 -0.01029 1.68017 A42 2.21056 0.00071 0.00000 0.00774 0.00760 2.21816 A43 1.88387 -0.00059 0.00000 -0.00594 -0.00604 1.87783 A44 2.09958 -0.00013 0.00000 -0.00963 -0.00964 2.08994 A45 0.67308 0.00007 0.00000 0.01390 0.01405 0.68713 A46 1.88030 -0.00055 0.00000 -0.00355 -0.00366 1.87664 A47 2.12493 0.00056 0.00000 0.00328 0.00332 2.12825 A48 2.27790 -0.00001 0.00000 0.00035 0.00039 2.27829 A49 1.86924 0.00122 0.00000 0.00613 0.00608 1.87533 A50 2.12656 -0.00078 0.00000 -0.00435 -0.00443 2.12213 A51 2.28727 -0.00043 0.00000 -0.00147 -0.00155 2.28572 D1 -2.99739 0.00043 0.00000 0.01311 0.01289 -2.98450 D2 0.59004 0.00015 0.00000 -0.00032 -0.00063 0.58940 D3 -1.12418 0.00069 0.00000 -0.01819 -0.01832 -1.14250 D4 -0.08501 0.00000 0.00000 0.01483 0.01488 -0.07013 D5 -2.78077 -0.00028 0.00000 0.00140 0.00136 -2.77942 D6 1.78819 0.00027 0.00000 -0.01647 -0.01633 1.77186 D7 0.02806 -0.00040 0.00000 0.00255 0.00282 0.03088 D8 2.88980 -0.00008 0.00000 0.01024 0.01067 2.90047 D9 -2.88406 -0.00009 0.00000 -0.00047 -0.00047 -2.88453 D10 -0.02232 0.00023 0.00000 0.00722 0.00738 -0.01494 D11 2.07725 0.00066 0.00000 -0.02468 -0.02416 2.05309 D12 -1.49428 0.00080 0.00000 -0.01642 -0.01594 -1.51022 D13 -0.54971 -0.00016 0.00000 -0.04958 -0.04978 -0.59949 D14 1.56111 -0.00064 0.00000 -0.06896 -0.06905 1.49207 D15 -2.72605 -0.00047 0.00000 -0.06182 -0.06178 -2.78783 D16 3.02728 -0.00020 0.00000 -0.05869 -0.05887 2.96841 D17 -1.14508 -0.00068 0.00000 -0.07808 -0.07814 -1.22322 D18 0.85094 -0.00051 0.00000 -0.07094 -0.07087 0.78007 D19 1.19900 0.00095 0.00000 -0.03166 -0.03204 1.16696 D20 -2.97337 0.00046 0.00000 -0.05104 -0.05131 -3.02467 D21 -0.97734 0.00063 0.00000 -0.04390 -0.04404 -1.02138 D22 0.95468 -0.00075 0.00000 -0.01491 -0.01509 0.93959 D23 -3.08623 0.00003 0.00000 0.00117 0.00119 -3.08504 D24 -0.98223 -0.00007 0.00000 -0.00729 -0.00737 -0.98960 D25 3.07283 -0.00084 0.00000 -0.02354 -0.02392 3.04891 D26 -0.96808 -0.00006 0.00000 -0.00745 -0.00764 -0.97572 D27 1.13592 -0.00017 0.00000 -0.01591 -0.01619 1.11972 D28 -1.15391 -0.00073 0.00000 -0.01235 -0.01232 -1.16623 D29 1.08836 0.00006 0.00000 0.00373 0.00397 1.09233 D30 -3.09082 -0.00005 0.00000 -0.00473 -0.00459 -3.09542 D31 2.97609 0.00036 0.00000 -0.00800 -0.00773 2.96836 D32 0.11644 0.00003 0.00000 -0.01726 -0.01712 0.09932 D33 -0.64370 -0.00033 0.00000 0.03524 0.03584 -0.60786 D34 2.77983 -0.00066 0.00000 0.02598 0.02645 2.80628 D35 1.15437 -0.00029 0.00000 -0.01037 -0.01027 1.14410 D36 -1.70528 -0.00062 0.00000 -0.01964 -0.01966 -1.72494 D37 -1.48198 0.00035 0.00000 -0.08564 -0.08571 -1.56768 D38 2.80442 0.00014 0.00000 -0.08422 -0.08444 2.71998 D39 0.62042 -0.00011 0.00000 -0.08727 -0.08721 0.53321 D40 1.19246 -0.00007 0.00000 -0.04298 -0.04283 1.14962 D41 -0.80434 -0.00028 0.00000 -0.04156 -0.04157 -0.84590 D42 -2.98833 -0.00053 0.00000 -0.04461 -0.04434 -3.03267 D43 2.97801 -0.00025 0.00000 -0.04709 -0.04675 2.93127 D44 0.98122 -0.00047 0.00000 -0.04567 -0.04548 0.93574 D45 -1.20278 -0.00072 0.00000 -0.04871 -0.04825 -1.25103 D46 -1.02498 0.00034 0.00000 -0.01130 -0.01139 -1.03637 D47 2.98255 0.00089 0.00000 0.01789 0.01759 3.00014 D48 0.91315 0.00044 0.00000 -0.00945 -0.00971 0.90345 D49 -3.14000 0.00000 0.00000 -0.01018 -0.01009 3.13309 D50 0.86752 0.00054 0.00000 0.01900 0.01890 0.88642 D51 -1.20187 0.00010 0.00000 -0.00833 -0.00840 -1.21027 D52 1.08110 0.00095 0.00000 -0.00394 -0.00389 1.07722 D53 -1.19456 0.00149 0.00000 0.02524 0.02510 -1.16946 D54 3.01924 0.00105 0.00000 -0.00210 -0.00220 3.01704 D55 -1.60658 -0.00076 0.00000 -0.03599 -0.03564 -1.64222 D56 -0.03615 -0.00007 0.00000 0.08591 0.08584 0.04969 D57 -2.12214 0.00010 0.00000 0.10430 0.10423 -2.01791 D58 2.13568 0.00001 0.00000 0.09841 0.09819 2.23387 D59 2.03774 -0.00015 0.00000 0.09120 0.09119 2.12893 D60 -0.04825 0.00002 0.00000 0.10958 0.10958 0.06132 D61 -2.07362 -0.00008 0.00000 0.10369 0.10354 -1.97008 D62 -2.21623 -0.00001 0.00000 0.08937 0.08955 -2.12668 D63 1.98096 0.00016 0.00000 0.10776 0.10793 2.08890 D64 -0.04440 0.00007 0.00000 0.10187 0.10190 0.05750 D65 -0.20375 0.00055 0.00000 0.03008 0.03011 -0.17364 D66 2.94772 0.00040 0.00000 0.02234 0.02255 2.97027 D67 0.19598 -0.00019 0.00000 -0.01654 -0.01673 0.17925 D68 -2.93114 -0.00080 0.00000 -0.03601 -0.03608 -2.96722 D69 0.03203 0.00072 0.00000 0.02150 0.02133 0.05336 D70 -1.75876 0.00029 0.00000 -0.00997 -0.01021 -1.76897 D71 1.82953 0.00043 0.00000 0.01168 0.01169 1.84121 D72 1.89374 0.00017 0.00000 -0.03180 -0.03143 1.86231 D73 0.10295 -0.00025 0.00000 -0.06328 -0.06297 0.03998 D74 -2.59195 -0.00011 0.00000 -0.04163 -0.04107 -2.63303 D75 -1.80793 0.00045 0.00000 0.02925 0.02913 -1.77880 D76 2.68447 0.00002 0.00000 -0.00222 -0.00242 2.68206 D77 -0.01043 0.00016 0.00000 0.01943 0.01948 0.00905 D78 -0.77859 0.00027 0.00000 0.02848 0.02815 -0.75043 D79 2.97621 0.00010 0.00000 -0.02979 -0.03022 2.94599 D80 -1.82732 -0.00013 0.00000 -0.01407 -0.01374 -1.84106 D81 1.30322 0.00004 0.00000 -0.00539 -0.00527 1.29795 D82 0.13001 -0.00035 0.00000 -0.03022 -0.03039 0.09961 D83 -3.02264 -0.00018 0.00000 -0.02154 -0.02193 -3.04456 D84 2.77328 -0.00039 0.00000 0.00846 0.00912 2.78241 D85 -0.37936 -0.00023 0.00000 0.01714 0.01759 -0.36177 D86 1.79976 -0.00023 0.00000 0.00357 0.00371 1.80348 D87 -1.35813 0.00045 0.00000 0.02548 0.02552 -1.33262 D88 -0.11202 0.00012 0.00000 -0.00215 -0.00211 -0.11413 D89 3.01327 0.00080 0.00000 0.01976 0.01969 3.03297 D90 -2.84060 -0.00003 0.00000 0.01266 0.01273 -2.82787 D91 0.28469 0.00066 0.00000 0.03457 0.03453 0.31923 Item Value Threshold Converged? Maximum Force 0.003414 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.130134 0.001800 NO RMS Displacement 0.030263 0.001200 NO Predicted change in Energy=-5.302713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305141 1.608398 0.276878 2 6 0 -0.985527 1.416961 -0.198336 3 6 0 0.769215 -0.684411 -0.268446 4 6 0 1.198696 0.528871 0.259389 5 1 0 0.677999 2.613407 0.454984 6 1 0 -1.629112 2.286136 -0.322537 7 1 0 1.497945 -1.474038 -0.435792 8 1 0 2.260084 0.707335 0.410342 9 6 0 -0.669826 -1.119458 -0.083917 10 1 0 -0.716565 -1.691074 0.852360 11 1 0 -0.956729 -1.824025 -0.872877 12 6 0 -1.663149 0.077382 -0.004945 13 1 0 -2.124001 0.096944 0.991925 14 1 0 -2.488282 -0.045785 -0.713595 15 8 0 1.659363 1.980413 -2.605611 16 6 0 0.495011 -0.020775 -2.410137 17 6 0 -0.441763 1.012589 -2.408037 18 1 0 0.323558 -1.046780 -2.709830 19 1 0 -1.489233 0.944446 -2.671120 20 6 0 1.828547 0.594304 -2.620602 21 8 0 2.906219 0.087067 -2.780266 22 6 0 0.287973 2.276760 -2.628342 23 8 0 -0.111114 3.397243 -2.798945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388633 0.000000 3 C 2.402024 2.738576 0.000000 4 C 1.401472 2.401883 1.391085 0.000000 5 H 1.086641 2.150728 3.377466 2.157469 0.000000 6 H 2.135407 1.088620 3.818252 3.379810 2.456503 7 H 3.381137 3.818624 1.087456 2.141138 4.262980 8 H 2.156740 3.377580 2.149511 1.086821 2.477518 9 C 2.919235 2.558550 1.514647 2.515198 4.005163 10 H 3.501654 3.291836 2.115920 2.991320 4.542166 11 H 3.833508 3.310562 2.154748 3.385854 4.911859 12 C 2.509502 1.513619 2.562452 2.909273 3.481944 13 H 2.948985 2.110755 3.251116 3.429793 3.804220 14 H 3.394197 2.159488 3.349223 3.856259 4.296768 15 O 3.206409 3.620484 3.654585 3.244598 3.275821 16 C 3.148064 3.025086 2.258858 2.814898 3.896321 17 C 2.849846 2.311271 2.987327 3.168635 3.466032 18 H 3.996340 3.753841 2.508042 3.473443 4.851664 19 H 3.514441 2.567421 3.677853 3.998192 4.153896 20 C 3.427031 3.803045 2.879225 2.948787 3.854837 21 O 4.292573 4.855993 3.386916 3.514304 4.670568 22 C 2.981158 2.875063 3.816967 3.496215 3.126076 23 O 3.582446 3.383679 4.882448 4.392785 3.438772 6 7 8 9 10 6 H 0.000000 7 H 4.891852 0.000000 8 H 4.260935 2.460728 0.000000 9 C 3.546159 2.224584 3.487956 0.000000 10 H 4.246331 2.571088 3.848140 1.097973 0.000000 11 H 4.201000 2.517729 4.289792 1.095986 1.746940 12 C 2.231730 3.547541 3.995130 1.557355 2.181382 13 H 2.601016 4.198196 4.464416 2.179839 2.279773 14 H 2.515741 4.243476 4.937348 2.203646 2.880655 15 O 4.014968 4.082573 3.328297 4.625285 5.575161 16 C 3.767202 2.648752 3.405983 2.824049 3.860273 17 C 2.716806 3.719614 3.916173 3.162146 4.244466 18 H 4.540971 2.594799 4.069708 2.808471 3.766453 19 H 2.708420 4.446232 4.858909 3.409508 4.467425 20 C 4.483169 3.026670 3.063596 3.951407 4.874630 21 O 5.607635 3.149101 3.313940 4.638329 5.429762 22 C 2.998673 4.509965 3.947900 4.350376 5.372903 23 O 3.109900 5.648268 4.812245 5.299446 6.292024 11 12 13 14 15 11 H 0.000000 12 C 2.206283 0.000000 13 H 2.920639 1.098415 0.000000 14 H 2.352268 1.094623 1.749820 0.000000 15 O 4.931537 4.628616 5.550096 4.988804 0.000000 16 C 2.778926 3.232993 4.295010 3.432044 2.323506 17 C 3.266234 2.853287 3.902316 2.859988 2.321735 18 H 2.370156 3.539371 4.582754 3.590737 3.310459 19 H 3.343900 2.809010 3.813015 2.410510 3.315294 20 C 4.081742 4.393269 5.377765 4.762500 1.396476 21 O 4.713042 5.346179 6.287498 5.778358 2.273744 22 C 4.631131 3.940350 4.865752 4.094882 1.403228 23 O 5.629071 4.608333 5.414275 4.674832 2.275823 16 17 18 19 20 16 C 0.000000 17 C 1.394772 0.000000 18 H 1.082543 2.217610 0.000000 19 H 2.221933 1.082150 2.693081 0.000000 20 C 1.483555 2.318286 2.228477 3.336587 0.000000 21 O 2.441832 3.493440 2.821473 4.479621 1.201732 22 C 2.317141 1.476204 3.324729 2.221565 2.281246 23 O 3.493050 2.438998 4.466119 2.816339 3.413291 21 22 23 21 O 0.000000 22 C 3.416584 0.000000 23 O 4.479052 1.201606 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901601 -0.636049 1.477172 2 6 0 1.310895 -1.357138 0.363257 3 6 0 1.323107 1.378586 0.238909 4 6 0 0.925343 0.764129 1.421848 5 1 0 0.375925 -1.134258 2.287259 6 1 0 1.152705 -2.434155 0.353018 7 1 0 1.190004 2.452561 0.132032 8 1 0 0.405638 1.340863 2.182418 9 6 0 2.398011 0.741297 -0.617012 10 1 0 3.362157 1.137757 -0.272358 11 1 0 2.299437 1.071841 -1.657305 12 6 0 2.416150 -0.812669 -0.515953 13 1 0 3.365436 -1.132599 -0.065380 14 1 0 2.385410 -1.274115 -1.508083 15 8 0 -2.051642 -0.015378 0.393578 16 6 0 -0.389746 0.696171 -1.066037 17 6 0 -0.381113 -0.698574 -1.066910 18 1 0 -0.046085 1.344256 -1.862141 19 1 0 -0.000423 -1.348377 -1.844008 20 6 0 -1.511889 1.128951 -0.197457 21 8 0 -1.949115 2.225970 0.025122 22 6 0 -1.497980 -1.152187 -0.214842 23 8 0 -1.931302 -2.252951 -0.004112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259337 0.8483572 0.6470027 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5273685446 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002874 -0.000640 0.002816 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.683159095 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -0.002130304 0.001394158 0.002260403 2 6 0.000995377 0.001172050 0.000905927 3 6 0.000020959 0.001222559 0.000770343 4 6 0.002257001 -0.002027515 -0.000712119 5 1 -0.000033624 0.000064445 -0.000392002 6 1 -0.000121028 -0.001208291 -0.000989268 7 1 0.000071032 0.000037372 0.000007254 8 1 -0.000100395 -0.000157740 0.000537535 9 6 0.000062767 -0.001141543 -0.000628630 10 1 0.000092171 -0.000031865 -0.000009174 11 1 -0.000232660 0.000272175 0.000314432 12 6 0.000376880 0.000149556 -0.000075114 13 1 -0.000430246 0.000084911 -0.000275698 14 1 -0.000177887 0.000103607 -0.000158237 15 8 -0.000310631 0.000038013 -0.000601444 16 6 -0.001079851 0.002086207 -0.001711092 17 6 0.001213807 -0.001212048 -0.001923064 18 1 -0.000188043 0.000120919 0.001038552 19 1 0.000117941 -0.000593574 0.000954170 20 6 -0.001051598 -0.001074097 -0.000622033 21 8 0.000324567 -0.000157590 0.000434577 22 6 0.000480161 0.000686617 0.000807591 23 8 -0.000156394 0.000171673 0.000067091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260403 RMS 0.000887057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298800 RMS 0.000369507 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.02680 0.00151 0.00430 0.01178 0.01223 Eigenvalues --- 0.01399 0.01552 0.01670 0.01836 0.02193 Eigenvalues --- 0.02544 0.02890 0.03064 0.03131 0.03281 Eigenvalues --- 0.03407 0.03704 0.04001 0.04315 0.04566 Eigenvalues --- 0.04798 0.05327 0.05732 0.06346 0.08217 Eigenvalues --- 0.08383 0.08721 0.08816 0.09311 0.11232 Eigenvalues --- 0.11240 0.11519 0.11946 0.13393 0.14996 Eigenvalues --- 0.15419 0.18265 0.19104 0.21906 0.22932 Eigenvalues --- 0.24515 0.24959 0.25607 0.27537 0.28598 Eigenvalues --- 0.29458 0.30350 0.31494 0.31752 0.32911 Eigenvalues --- 0.33052 0.33293 0.34213 0.35871 0.35888 Eigenvalues --- 0.36034 0.36682 0.46141 0.48858 0.52965 Eigenvalues --- 0.58622 0.93168 0.942031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R12 R2 1 0.55883 0.48898 -0.17229 0.16700 0.15126 D76 D39 D37 D33 D2 1 0.13584 -0.13538 -0.13106 0.13098 -0.12944 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04987 -0.07677 0.00129 -0.02680 2 R2 -0.03804 0.15126 0.00024 0.00151 3 R3 -0.00021 0.00089 -0.00019 0.00430 4 R4 0.00041 -0.00063 0.00006 0.01178 5 R5 0.02199 -0.01573 0.00016 0.01223 6 R6 -0.39748 0.48898 -0.00001 0.01399 7 R7 0.05592 -0.07929 0.00021 0.01552 8 R8 0.00231 -0.00039 -0.00005 0.01670 9 R9 0.01712 -0.01699 0.00018 0.01836 10 R10 -0.46442 0.55883 -0.00001 0.02193 11 R11 -0.00028 0.00070 0.00042 0.02544 12 R12 -0.07887 0.16700 -0.00051 0.02890 13 R13 -0.00173 0.00077 0.00025 0.03064 14 R14 0.00025 0.00042 -0.00095 0.03131 15 R15 0.00189 0.01711 -0.00037 0.03281 16 R16 -0.00191 0.00054 -0.00018 0.03407 17 R17 0.00082 0.00167 0.00035 0.03704 18 R18 0.00619 0.00806 -0.00015 0.04001 19 R19 0.00205 -0.00281 -0.00026 0.04315 20 R20 0.06197 -0.08050 0.00008 0.04566 21 R21 0.00908 -0.00398 0.00007 0.04798 22 R22 0.01535 -0.01182 -0.00028 0.05327 23 R23 0.00618 -0.00437 0.00069 0.05732 24 R24 0.01486 0.00452 0.00004 0.06346 25 R25 -0.00175 0.00127 0.00017 0.08217 26 R26 -0.00169 0.00099 0.00019 0.08383 27 A1 -0.01424 0.01720 0.00011 0.08721 28 A2 0.00474 0.00602 -0.00025 0.08816 29 A3 0.01916 -0.01938 0.00024 0.09311 30 A4 -0.00317 0.02731 -0.00009 0.11232 31 A5 -0.03884 0.03149 -0.00005 0.11240 32 A6 0.03082 -0.08343 -0.00030 0.11519 33 A7 -0.01551 -0.01636 0.00001 0.11946 34 A8 0.07235 -0.01850 0.00021 0.13393 35 A9 0.03183 0.00277 0.00100 0.14996 36 A10 -0.00430 0.01671 -0.00117 0.15419 37 A11 -0.03924 0.03063 0.00108 0.18265 38 A12 0.05642 -0.09281 -0.00085 0.19104 39 A13 -0.01110 0.01187 0.00011 0.21906 40 A14 0.02575 -0.01459 0.00138 0.22932 41 A15 0.04588 -0.03079 0.00046 0.24515 42 A16 -0.00595 0.00656 0.00065 0.24959 43 A17 0.01486 -0.01279 0.00187 0.25607 44 A18 0.00515 0.01189 -0.00088 0.27537 45 A19 -0.05323 0.04031 -0.00005 0.28598 46 A20 0.00652 -0.01796 -0.00100 0.29458 47 A21 -0.00285 -0.00852 -0.00015 0.30350 48 A22 -0.01242 0.03302 -0.00055 0.31494 49 A23 0.00662 0.00261 -0.00011 0.31752 50 A24 0.00589 -0.00983 0.00014 0.32911 51 A25 -0.00192 -0.00219 0.00025 0.33052 52 A26 -0.00668 0.01452 0.00002 0.33293 53 A27 0.00670 -0.00611 -0.00076 0.34213 54 A28 -0.00686 -0.00337 0.00001 0.35871 55 A29 0.00406 -0.00447 0.00003 0.35888 56 A30 -0.00190 0.00191 -0.00003 0.36034 57 A31 0.00614 -0.00413 -0.00022 0.36682 58 A32 0.01642 -0.01123 -0.00069 0.46141 59 A33 0.00448 -0.00294 0.00033 0.48858 60 A34 0.08868 -0.06385 -0.00021 0.52965 61 A35 0.04080 -0.01412 -0.00212 0.58622 62 A36 -0.03905 0.00802 0.00009 0.93168 63 A37 -0.01292 0.00741 0.00037 0.94203 64 A38 -0.01682 0.02808 0.000001000.00000 65 A39 0.03444 -0.01993 0.000001000.00000 66 A40 0.06434 -0.09052 0.000001000.00000 67 A41 0.05039 -0.02570 0.000001000.00000 68 A42 -0.04654 0.02539 0.000001000.00000 69 A43 -0.00173 0.01887 0.000001000.00000 70 A44 -0.02210 0.02247 0.000001000.00000 71 A45 -0.01363 0.05785 0.000001000.00000 72 A46 0.00660 0.00236 0.000001000.00000 73 A47 -0.00039 -0.00190 0.000001000.00000 74 A48 -0.00621 -0.00042 0.000001000.00000 75 A49 0.00113 -0.00747 0.000001000.00000 76 A50 0.00383 0.00563 0.000001000.00000 77 A51 -0.00497 0.00195 0.000001000.00000 78 D1 -0.03631 -0.02588 0.000001000.00000 79 D2 0.11329 -0.12944 0.000001000.00000 80 D3 0.06638 -0.08998 0.000001000.00000 81 D4 0.01413 -0.00935 0.000001000.00000 82 D5 0.16372 -0.11291 0.000001000.00000 83 D6 0.11681 -0.07345 0.000001000.00000 84 D7 -0.00957 0.01148 0.000001000.00000 85 D8 0.04853 0.03645 0.000001000.00000 86 D9 -0.05788 -0.00832 0.000001000.00000 87 D10 0.00022 0.01665 0.000001000.00000 88 D11 0.12638 -0.08809 0.000001000.00000 89 D12 -0.02541 0.02440 0.000001000.00000 90 D13 -0.09826 0.10297 0.000001000.00000 91 D14 -0.09277 0.10197 0.000001000.00000 92 D15 -0.08525 0.09198 0.000001000.00000 93 D16 0.04615 -0.00953 0.000001000.00000 94 D17 0.05164 -0.01053 0.000001000.00000 95 D18 0.05916 -0.02051 0.000001000.00000 96 D19 -0.05068 0.01326 0.000001000.00000 97 D20 -0.04519 0.01227 0.000001000.00000 98 D21 -0.03766 0.00228 0.000001000.00000 99 D22 0.01074 0.03373 0.000001000.00000 100 D23 -0.00423 0.01921 0.000001000.00000 101 D24 -0.01366 0.02748 0.000001000.00000 102 D25 0.03479 0.03413 0.000001000.00000 103 D26 0.01982 0.01962 0.000001000.00000 104 D27 0.01038 0.02788 0.000001000.00000 105 D28 0.03907 0.01467 0.000001000.00000 106 D29 0.02410 0.00016 0.000001000.00000 107 D30 0.01466 0.00842 0.000001000.00000 108 D31 0.03506 -0.02316 0.000001000.00000 109 D32 -0.02470 -0.04424 0.000001000.00000 110 D33 -0.10716 0.13098 0.000001000.00000 111 D34 -0.16692 0.10989 0.000001000.00000 112 D35 -0.02846 0.04576 0.000001000.00000 113 D36 -0.08822 0.02468 0.000001000.00000 114 D37 0.10491 -0.13106 0.000001000.00000 115 D38 0.09500 -0.12008 0.000001000.00000 116 D39 0.10911 -0.13538 0.000001000.00000 117 D40 -0.03205 0.02043 0.000001000.00000 118 D41 -0.04196 0.03141 0.000001000.00000 119 D42 -0.02785 0.01611 0.000001000.00000 120 D43 0.01929 -0.01010 0.000001000.00000 121 D44 0.00938 0.00087 0.000001000.00000 122 D45 0.02349 -0.01442 0.000001000.00000 123 D46 0.04234 -0.02919 0.000001000.00000 124 D47 0.04761 -0.01140 0.000001000.00000 125 D48 0.04558 -0.02752 0.000001000.00000 126 D49 0.02544 -0.01859 0.000001000.00000 127 D50 0.03071 -0.00080 0.000001000.00000 128 D51 0.02868 -0.01692 0.000001000.00000 129 D52 0.02247 -0.02161 0.000001000.00000 130 D53 0.02774 -0.00381 0.000001000.00000 131 D54 0.02571 -0.01993 0.000001000.00000 132 D55 0.20917 -0.09456 0.000001000.00000 133 D56 -0.01117 0.02535 0.000001000.00000 134 D57 -0.01810 0.02694 0.000001000.00000 135 D58 -0.02694 0.03357 0.000001000.00000 136 D59 -0.00685 0.01706 0.000001000.00000 137 D60 -0.01378 0.01865 0.000001000.00000 138 D61 -0.02262 0.02528 0.000001000.00000 139 D62 0.00370 0.01302 0.000001000.00000 140 D63 -0.00323 0.01460 0.000001000.00000 141 D64 -0.01207 0.02123 0.000001000.00000 142 D65 0.04534 0.04192 0.000001000.00000 143 D66 0.04329 0.02466 0.000001000.00000 144 D67 -0.04526 -0.05576 0.000001000.00000 145 D68 -0.04695 -0.03399 0.000001000.00000 146 D69 -0.02552 -0.00484 0.000001000.00000 147 D70 -0.11851 0.12179 0.000001000.00000 148 D71 0.04351 -0.03416 0.000001000.00000 149 D72 0.07774 -0.08902 0.000001000.00000 150 D73 -0.01526 0.03761 0.000001000.00000 151 D74 0.14677 -0.11834 0.000001000.00000 152 D75 -0.06791 0.00920 0.000001000.00000 153 D76 -0.16090 0.13584 0.000001000.00000 154 D77 0.00112 -0.02011 0.000001000.00000 155 D78 0.08007 -0.06925 0.000001000.00000 156 D79 0.24203 -0.17229 0.000001000.00000 157 D80 -0.04691 -0.00485 0.000001000.00000 158 D81 -0.04461 0.01442 0.000001000.00000 159 D82 -0.02972 -0.01148 0.000001000.00000 160 D83 -0.02742 0.00779 0.000001000.00000 161 D84 -0.17115 0.07246 0.000001000.00000 162 D85 -0.16884 0.09173 0.000001000.00000 163 D86 0.08329 0.01801 0.000001000.00000 164 D87 0.08517 -0.00656 0.000001000.00000 165 D88 0.02771 0.04474 0.000001000.00000 166 D89 0.02959 0.02017 0.000001000.00000 167 D90 0.18396 -0.09865 0.000001000.00000 168 D91 0.18584 -0.12322 0.000001000.00000 RFO step: Lambda0=6.172395462D-05 Lambda=-1.87445648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01091913 RMS(Int)= 0.00010484 Iteration 2 RMS(Cart)= 0.00009866 RMS(Int)= 0.00005226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 -0.00001 0.00000 0.00664 0.00665 2.63079 R2 2.64840 0.00230 0.00000 0.00269 0.00273 2.65112 R3 2.05345 -0.00001 0.00000 -0.00041 -0.00041 2.05304 R4 2.05719 -0.00025 0.00000 -0.00044 -0.00041 2.05679 R5 2.86033 -0.00018 0.00000 0.00282 0.00279 2.86311 R6 4.36767 0.00080 0.00000 -0.05398 -0.05395 4.31372 R7 2.62877 -0.00023 0.00000 0.00371 0.00373 2.63250 R8 2.05499 0.00002 0.00000 0.00031 0.00031 2.05531 R9 2.86227 0.00030 0.00000 0.00227 0.00230 2.86457 R10 4.26862 0.00117 0.00000 -0.00681 -0.00682 4.26180 R11 2.05379 -0.00005 0.00000 -0.00013 -0.00013 2.05366 R12 8.58119 -0.00059 0.00000 -0.03258 -0.03263 8.54856 R13 2.07487 0.00001 0.00000 -0.00023 -0.00023 2.07464 R14 2.07111 -0.00035 0.00000 -0.00147 -0.00147 2.06964 R15 2.94297 0.00014 0.00000 -0.00158 -0.00157 2.94140 R16 2.07570 -0.00007 0.00000 -0.00036 -0.00036 2.07534 R17 2.06854 0.00022 0.00000 0.00116 0.00116 2.06969 R18 2.63896 0.00022 0.00000 0.00335 0.00335 2.64231 R19 2.65172 -0.00033 0.00000 -0.00284 -0.00285 2.64887 R20 2.63574 -0.00123 0.00000 -0.00081 -0.00081 2.63493 R21 2.04571 -0.00009 0.00000 0.00173 0.00178 2.04749 R22 2.80351 -0.00099 0.00000 -0.00574 -0.00574 2.79777 R23 2.04497 -0.00031 0.00000 -0.00254 -0.00254 2.04243 R24 2.78962 0.00050 0.00000 0.00369 0.00369 2.79331 R25 2.27094 0.00030 0.00000 0.00029 0.00029 2.27123 R26 2.27071 0.00020 0.00000 0.00009 0.00009 2.27079 A1 2.07389 -0.00028 0.00000 -0.00493 -0.00503 2.06886 A2 2.09730 0.00000 0.00000 0.00107 0.00102 2.09832 A3 2.08942 0.00018 0.00000 -0.00032 -0.00034 2.08908 A4 2.06970 0.00001 0.00000 0.00980 0.00981 2.07950 A5 2.08792 0.00017 0.00000 -0.00918 -0.00937 2.07856 A6 1.70382 0.00072 0.00000 0.01671 0.01679 1.72060 A7 2.04488 -0.00014 0.00000 -0.00713 -0.00709 2.03779 A8 1.74132 -0.00016 0.00000 -0.00960 -0.00963 1.73169 A9 1.64350 -0.00067 0.00000 0.00739 0.00740 1.65090 A10 2.07694 -0.00023 0.00000 -0.00056 -0.00054 2.07641 A11 2.09164 0.00034 0.00000 0.00322 0.00319 2.09483 A12 1.71226 0.00081 0.00000 0.00583 0.00586 1.71812 A13 2.03405 -0.00016 0.00000 -0.00143 -0.00143 2.03262 A14 1.72012 0.00002 0.00000 -0.00169 -0.00172 1.71840 A15 1.65546 -0.00073 0.00000 -0.00723 -0.00724 1.64823 A16 2.07113 -0.00052 0.00000 -0.00150 -0.00154 2.06959 A17 2.08799 0.00025 0.00000 0.00248 0.00248 2.09048 A18 2.09143 0.00029 0.00000 0.00121 0.00121 2.09265 A19 0.67573 0.00036 0.00000 0.00571 0.00573 0.68146 A20 1.86906 0.00000 0.00000 0.00260 0.00264 1.87171 A21 1.92373 0.00021 0.00000 0.00153 0.00155 1.92528 A22 1.97298 -0.00008 0.00000 -0.00381 -0.00392 1.96906 A23 1.84214 -0.00002 0.00000 0.00133 0.00132 1.84346 A24 1.90678 0.00013 0.00000 0.00114 0.00118 1.90796 A25 1.94290 -0.00021 0.00000 -0.00224 -0.00221 1.94070 A26 1.96939 0.00014 0.00000 0.00010 -0.00010 1.96929 A27 1.86296 -0.00010 0.00000 0.00026 0.00030 1.86326 A28 1.93300 -0.00009 0.00000 -0.00029 -0.00022 1.93278 A29 1.90426 0.00026 0.00000 0.00467 0.00475 1.90900 A30 1.94067 -0.00011 0.00000 -0.00168 -0.00165 1.93902 A31 1.84760 -0.00012 0.00000 -0.00304 -0.00307 1.84453 A32 1.90482 -0.00010 0.00000 0.00164 0.00162 1.90644 A33 1.87315 -0.00006 0.00000 -0.00808 -0.00809 1.86506 A34 1.57405 -0.00021 0.00000 -0.01033 -0.01028 1.56378 A35 1.71853 0.00012 0.00000 0.00178 0.00178 1.72032 A36 2.20960 0.00016 0.00000 0.01167 0.01162 2.22122 A37 1.87210 0.00029 0.00000 0.00341 0.00339 1.87548 A38 2.08982 -0.00037 0.00000 -0.00676 -0.00684 2.08298 A39 1.86406 0.00031 0.00000 0.01067 0.01065 1.87471 A40 1.58651 -0.00052 0.00000 0.00773 0.00784 1.59435 A41 1.68017 -0.00002 0.00000 -0.00399 -0.00399 1.67618 A42 2.21816 -0.00019 0.00000 -0.01373 -0.01379 2.20438 A43 1.87783 0.00014 0.00000 -0.00180 -0.00179 1.87604 A44 2.08994 0.00018 0.00000 0.00893 0.00887 2.09881 A45 0.68713 0.00011 0.00000 -0.00403 -0.00410 0.68303 A46 1.87664 0.00006 0.00000 -0.00124 -0.00124 1.87540 A47 2.12825 0.00002 0.00000 -0.00098 -0.00099 2.12726 A48 2.27829 -0.00008 0.00000 0.00220 0.00220 2.28049 A49 1.87533 -0.00035 0.00000 -0.00075 -0.00076 1.87457 A50 2.12213 0.00029 0.00000 0.00193 0.00193 2.12405 A51 2.28572 0.00006 0.00000 -0.00116 -0.00116 2.28456 D1 -2.98450 0.00040 0.00000 0.01079 0.01061 -2.97389 D2 0.58940 0.00033 0.00000 0.02899 0.02888 0.61829 D3 -1.14250 0.00065 0.00000 0.01243 0.01247 -1.13003 D4 -0.07013 -0.00007 0.00000 -0.00992 -0.01006 -0.08019 D5 -2.77942 -0.00014 0.00000 0.00828 0.00822 -2.77120 D6 1.77186 0.00018 0.00000 -0.00828 -0.00819 1.76367 D7 0.03088 -0.00022 0.00000 -0.01138 -0.01141 0.01948 D8 2.90047 -0.00009 0.00000 -0.00229 -0.00227 2.89821 D9 -2.88453 0.00027 0.00000 0.00905 0.00896 -2.87557 D10 -0.01494 0.00040 0.00000 0.01813 0.01810 0.00316 D11 2.05309 0.00081 0.00000 0.01899 0.01902 2.07212 D12 -1.51022 0.00095 0.00000 0.00059 0.00048 -1.50974 D13 -0.59949 -0.00032 0.00000 -0.03865 -0.03862 -0.63811 D14 1.49207 0.00002 0.00000 -0.03265 -0.03262 1.45945 D15 -2.78783 -0.00021 0.00000 -0.03626 -0.03619 -2.82402 D16 2.96841 -0.00042 0.00000 -0.02482 -0.02490 2.94351 D17 -1.22322 -0.00007 0.00000 -0.01882 -0.01890 -1.24212 D18 0.78007 -0.00031 0.00000 -0.02243 -0.02248 0.75759 D19 1.16696 0.00015 0.00000 -0.01650 -0.01654 1.15042 D20 -3.02467 0.00050 0.00000 -0.01051 -0.01054 -3.03521 D21 -1.02138 0.00026 0.00000 -0.01411 -0.01412 -1.03550 D22 0.93959 0.00002 0.00000 -0.00642 -0.00643 0.93316 D23 -3.08504 -0.00030 0.00000 -0.01524 -0.01517 -3.10021 D24 -0.98960 -0.00019 0.00000 -0.00551 -0.00549 -0.99509 D25 3.04891 0.00020 0.00000 0.00604 0.00601 3.05492 D26 -0.97572 -0.00013 0.00000 -0.00278 -0.00274 -0.97845 D27 1.11972 -0.00002 0.00000 0.00696 0.00695 1.12667 D28 -1.16623 -0.00013 0.00000 -0.00125 -0.00129 -1.16752 D29 1.09233 -0.00046 0.00000 -0.01007 -0.01003 1.08230 D30 -3.09542 -0.00034 0.00000 -0.00033 -0.00035 -3.09576 D31 2.96836 0.00011 0.00000 -0.00206 -0.00201 2.96636 D32 0.09932 -0.00001 0.00000 -0.01136 -0.01136 0.08796 D33 -0.60786 -0.00006 0.00000 0.00072 0.00077 -0.60709 D34 2.80628 -0.00018 0.00000 -0.00858 -0.00858 2.79770 D35 1.14410 -0.00034 0.00000 -0.00345 -0.00339 1.14071 D36 -1.72494 -0.00046 0.00000 -0.01275 -0.01275 -1.73769 D37 -1.56768 0.00024 0.00000 -0.01158 -0.01157 -1.57925 D38 2.71998 0.00017 0.00000 -0.01534 -0.01535 2.70463 D39 0.53321 0.00035 0.00000 -0.01071 -0.01070 0.52251 D40 1.14962 0.00005 0.00000 -0.00869 -0.00868 1.14095 D41 -0.84590 -0.00002 0.00000 -0.01245 -0.01246 -0.85836 D42 -3.03267 0.00016 0.00000 -0.00782 -0.00781 -3.04048 D43 2.93127 -0.00034 0.00000 -0.01471 -0.01470 2.91656 D44 0.93574 -0.00041 0.00000 -0.01847 -0.01849 0.91725 D45 -1.25103 -0.00023 0.00000 -0.01384 -0.01384 -1.26486 D46 -1.03637 -0.00006 0.00000 -0.00168 -0.00160 -1.03797 D47 3.00014 -0.00013 0.00000 -0.00804 -0.00806 2.99208 D48 0.90345 0.00028 0.00000 0.00045 0.00049 0.90394 D49 3.13309 -0.00003 0.00000 -0.00218 -0.00213 3.13096 D50 0.88642 -0.00010 0.00000 -0.00855 -0.00859 0.87783 D51 -1.21027 0.00030 0.00000 -0.00005 -0.00003 -1.21030 D52 1.07722 0.00029 0.00000 0.00113 0.00115 1.07837 D53 -1.16946 0.00022 0.00000 -0.00523 -0.00530 -1.17476 D54 3.01704 0.00062 0.00000 0.00327 0.00325 3.02029 D55 -1.64222 -0.00025 0.00000 -0.00138 -0.00143 -1.64365 D56 0.04969 0.00000 0.00000 0.02830 0.02828 0.07798 D57 -2.01791 -0.00014 0.00000 0.02480 0.02480 -1.99311 D58 2.23387 -0.00010 0.00000 0.02666 0.02663 2.26050 D59 2.12893 0.00003 0.00000 0.02993 0.02992 2.15885 D60 0.06132 -0.00011 0.00000 0.02643 0.02643 0.08775 D61 -1.97008 -0.00007 0.00000 0.02829 0.02826 -1.94181 D62 -2.12668 -0.00004 0.00000 0.03095 0.03096 -2.09573 D63 2.08890 -0.00019 0.00000 0.02745 0.02747 2.11637 D64 0.05750 -0.00014 0.00000 0.02931 0.02930 0.08680 D65 -0.17364 0.00012 0.00000 0.00718 0.00717 -0.16647 D66 2.97027 0.00035 0.00000 0.01245 0.01242 2.98269 D67 0.17925 -0.00030 0.00000 -0.00534 -0.00532 0.17392 D68 -2.96722 -0.00005 0.00000 -0.00178 -0.00175 -2.96897 D69 0.05336 -0.00012 0.00000 0.00414 0.00414 0.05750 D70 -1.76897 0.00041 0.00000 -0.00853 -0.00841 -1.77738 D71 1.84121 0.00003 0.00000 0.00318 0.00317 1.84438 D72 1.86231 -0.00038 0.00000 -0.01067 -0.01078 1.85152 D73 0.03998 0.00015 0.00000 -0.02334 -0.02333 0.01664 D74 -2.63303 -0.00023 0.00000 -0.01163 -0.01176 -2.64478 D75 -1.77880 -0.00034 0.00000 0.00403 0.00406 -1.77474 D76 2.68206 0.00019 0.00000 -0.00864 -0.00849 2.67357 D77 0.00905 -0.00019 0.00000 0.00307 0.00308 0.01214 D78 -0.75043 0.00004 0.00000 0.01318 0.01327 -0.73716 D79 2.94599 -0.00019 0.00000 -0.00656 -0.00650 2.93949 D80 -1.84106 -0.00001 0.00000 0.00054 0.00057 -1.84049 D81 1.29795 -0.00027 0.00000 -0.00535 -0.00532 1.29263 D82 0.09961 0.00004 0.00000 -0.00656 -0.00656 0.09305 D83 -3.04456 -0.00021 0.00000 -0.01246 -0.01245 -3.05701 D84 2.78241 0.00024 0.00000 0.01293 0.01286 2.79527 D85 -0.36177 -0.00002 0.00000 0.00704 0.00697 -0.35480 D86 1.80348 0.00062 0.00000 0.01072 0.01069 1.81417 D87 -1.33262 0.00035 0.00000 0.00669 0.00665 -1.32596 D88 -0.11413 0.00027 0.00000 0.00118 0.00117 -0.11296 D89 3.03297 -0.00001 0.00000 -0.00285 -0.00287 3.03010 D90 -2.82787 0.00003 0.00000 0.01879 0.01887 -2.80899 D91 0.31923 -0.00024 0.00000 0.01476 0.01484 0.33406 Item Value Threshold Converged? Maximum Force 0.002299 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.059891 0.001800 NO RMS Displacement 0.010923 0.001200 NO Predicted change in Energy=-6.494513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307083 1.612066 0.281304 2 6 0 -0.979226 1.419573 -0.215126 3 6 0 0.769875 -0.681634 -0.269463 4 6 0 1.200715 0.530718 0.264577 5 1 0 0.681439 2.616998 0.455329 6 1 0 -1.628339 2.282085 -0.354230 7 1 0 1.498307 -1.471463 -0.438219 8 1 0 2.260922 0.704170 0.428603 9 6 0 -0.671289 -1.117974 -0.094811 10 1 0 -0.723888 -1.703585 0.832319 11 1 0 -0.959549 -1.807139 -0.895710 12 6 0 -1.658370 0.081997 -0.002599 13 1 0 -2.105586 0.109732 1.000058 14 1 0 -2.496080 -0.042341 -0.697092 15 8 0 1.653117 1.979524 -2.609270 16 6 0 0.494414 -0.021935 -2.408403 17 6 0 -0.444767 1.008590 -2.396015 18 1 0 0.332750 -1.053488 -2.697721 19 1 0 -1.488831 0.926059 -2.662971 20 6 0 1.824505 0.591886 -2.622916 21 8 0 2.903920 0.087073 -2.779611 22 6 0 0.283065 2.275637 -2.619166 23 8 0 -0.119737 3.395358 -2.786326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392152 0.000000 3 C 2.403867 2.734479 0.000000 4 C 1.402915 2.402565 1.393061 0.000000 5 H 1.086423 2.154331 3.378478 2.158378 0.000000 6 H 2.144455 1.088405 3.813430 3.384340 2.470349 7 H 3.383028 3.813926 1.087622 2.142712 4.263944 8 H 2.159504 3.380052 2.151969 1.086752 2.480805 9 C 2.924344 2.558992 1.515867 2.520267 4.010304 10 H 3.515687 3.304005 2.118876 3.003088 4.559002 11 H 3.831537 3.297764 2.156353 3.388006 4.908272 12 C 2.506933 1.515094 2.559438 2.906389 3.480033 13 H 2.931653 2.112117 3.241330 3.413178 3.788221 14 H 3.398830 2.161094 3.355299 3.862577 4.300788 15 O 3.209712 3.602041 3.651927 3.250031 3.277544 16 C 3.152709 3.009988 2.255249 2.819417 3.898706 17 C 2.845611 2.282725 2.975641 3.164605 3.462005 18 H 3.997552 3.741736 2.495154 3.469623 4.851368 19 H 3.516343 2.548568 3.662692 3.995058 4.158502 20 C 3.431884 3.787271 2.876254 2.954737 3.857884 21 O 4.293991 4.840554 3.383179 3.516363 4.669559 22 C 2.975505 2.847040 3.808351 3.493250 3.118934 23 O 3.573886 3.354627 4.873179 4.388367 3.428710 6 7 8 9 10 6 H 0.000000 7 H 4.885908 0.000000 8 H 4.269543 2.462995 0.000000 9 C 3.541701 2.224867 3.491709 0.000000 10 H 4.255760 2.570272 3.856081 1.097851 0.000000 11 H 4.178784 2.522505 4.293241 1.095209 1.747096 12 C 2.228213 3.545083 3.991727 1.556522 2.181432 13 H 2.604031 4.190091 4.443682 2.182477 2.285901 14 H 2.504693 4.250240 4.945052 2.202179 2.870452 15 O 3.993082 4.080042 3.350318 4.617343 5.573148 16 C 3.746227 2.643967 3.419998 2.812984 3.848959 17 C 2.681701 3.709335 3.923251 3.141517 4.225629 18 H 4.523701 2.576543 4.071991 2.790591 3.741696 19 H 2.681148 4.429518 4.864948 3.382587 4.440407 20 C 4.463837 3.022701 3.084613 3.942578 4.868484 21 O 5.589448 3.144344 3.329699 4.630595 5.423420 22 C 2.963688 4.502677 3.958576 4.335868 5.362919 23 O 3.070887 5.640711 4.821390 5.283808 6.281624 11 12 13 14 15 11 H 0.000000 12 C 2.203368 0.000000 13 H 2.929459 1.098223 0.000000 14 H 2.348380 1.095235 1.748121 0.000000 15 O 4.909290 4.621827 5.536354 4.996018 0.000000 16 C 2.754851 3.230042 4.288933 3.445585 2.321374 17 C 3.231755 2.838986 3.885817 2.863334 2.321489 18 H 2.342065 3.538017 4.579534 3.609324 3.309132 19 H 3.297533 2.796205 3.803229 2.411852 3.314289 20 C 4.060729 4.388218 5.366938 4.772682 1.398248 21 O 4.697181 5.341002 6.275473 5.789096 2.274840 22 C 4.602548 3.927804 4.847224 4.097687 1.401722 23 O 5.598721 4.592917 5.392183 4.672224 2.275730 16 17 18 19 20 16 C 0.000000 17 C 1.394344 0.000000 18 H 1.083486 2.224348 0.000000 19 H 2.212862 1.080808 2.690349 0.000000 20 C 1.480518 2.318344 2.222203 3.330386 0.000000 21 O 2.440368 3.494287 2.813982 4.473675 1.201885 22 C 2.316878 1.478156 3.330422 2.227756 2.282776 23 O 3.492549 2.440215 4.472675 2.826141 3.415586 21 22 23 21 O 0.000000 22 C 3.418250 0.000000 23 O 4.481886 1.201652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901229 -0.638040 1.482101 2 6 0 1.294376 -1.353264 0.354280 3 6 0 1.318182 1.378820 0.242341 4 6 0 0.924964 0.763659 1.428754 5 1 0 0.372169 -1.137037 2.289202 6 1 0 1.132379 -2.429168 0.325761 7 1 0 1.183282 2.452787 0.135954 8 1 0 0.416889 1.341618 2.196121 9 6 0 2.388450 0.743505 -0.622964 10 1 0 3.354971 1.146846 -0.293678 11 1 0 2.274779 1.063240 -1.664276 12 6 0 2.412996 -0.808749 -0.510420 13 1 0 3.355887 -1.125474 -0.044873 14 1 0 2.400194 -1.276088 -1.500859 15 8 0 -2.051901 -0.020567 0.386658 16 6 0 -0.389262 0.698965 -1.064785 17 6 0 -0.369283 -0.695236 -1.063489 18 1 0 -0.041055 1.359367 -1.849999 19 1 0 0.014271 -1.330412 -1.849355 20 6 0 -1.512594 1.127863 -0.201011 21 8 0 -1.950808 2.223453 0.027418 22 6 0 -1.488296 -1.154746 -0.214016 23 8 0 -1.915833 -2.258178 -0.005169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250783 0.8521769 0.6493470 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2008367613 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= 215 RedAO= T EigKep= 8.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000586 0.000315 -0.000870 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.683186713 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.001013113 -0.000051461 -0.000027316 2 6 0.000877982 -0.000513629 0.000714710 3 6 0.000057287 0.001068625 -0.000229955 4 6 -0.000314232 -0.001003431 0.000088809 5 1 -0.000048577 0.000171728 0.000045029 6 1 0.000629922 -0.000496567 -0.000301073 7 1 0.000088123 0.000140938 0.000230709 8 1 -0.000146546 -0.000051524 0.000308287 9 6 0.000532844 -0.000155097 0.000231860 10 1 0.000101233 -0.000004902 0.000056139 11 1 -0.000022608 -0.000216414 0.000111798 12 6 -0.000528361 0.000383067 -0.000554734 13 1 -0.000016403 -0.000096201 0.000036492 14 1 0.000209855 0.000188661 -0.000151420 15 8 0.000029348 0.000149668 -0.000316523 16 6 0.000926345 -0.001066133 0.000158242 17 6 0.000740467 -0.000380488 -0.000846262 18 1 -0.001003342 0.001264693 0.000431375 19 1 -0.000932664 0.000474273 0.000538767 20 6 -0.000014278 0.000041885 -0.000104616 21 8 0.000012291 0.000003051 0.000069126 22 6 -0.000163352 0.000020569 -0.000945169 23 8 -0.000002220 0.000128691 0.000455725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264693 RMS 0.000481982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926167 RMS 0.000235756 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02686 0.00052 0.00415 0.01181 0.01236 Eigenvalues --- 0.01399 0.01535 0.01661 0.01847 0.02174 Eigenvalues --- 0.02588 0.02824 0.02935 0.03075 0.03368 Eigenvalues --- 0.03403 0.03804 0.04007 0.04322 0.04563 Eigenvalues --- 0.04803 0.05323 0.05696 0.06343 0.08200 Eigenvalues --- 0.08380 0.08695 0.08810 0.09315 0.11211 Eigenvalues --- 0.11256 0.11483 0.11925 0.13321 0.14978 Eigenvalues --- 0.15370 0.18140 0.19010 0.21880 0.22927 Eigenvalues --- 0.24515 0.24960 0.25582 0.27438 0.28591 Eigenvalues --- 0.29408 0.30311 0.31494 0.31753 0.32911 Eigenvalues --- 0.33058 0.33286 0.34150 0.35872 0.35886 Eigenvalues --- 0.36029 0.36669 0.46136 0.48843 0.52871 Eigenvalues --- 0.58320 0.93168 0.942021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R12 R2 1 0.56276 0.48119 -0.18056 0.16088 0.15267 D39 D33 D76 D37 D74 1 -0.13724 0.13411 0.13239 -0.13115 -0.12730 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04919 -0.07464 0.00018 -0.02686 2 R2 -0.03896 0.15267 0.00008 0.00052 3 R3 -0.00012 0.00021 -0.00010 0.00415 4 R4 0.00021 0.00080 -0.00009 0.01181 5 R5 0.02107 -0.01348 -0.00028 0.01236 6 R6 -0.38959 0.48119 -0.00001 0.01399 7 R7 0.05572 -0.07767 0.00002 0.01535 8 R8 0.00227 -0.00004 -0.00015 0.01661 9 R9 0.01742 -0.01594 -0.00014 0.01847 10 R10 -0.46433 0.56276 -0.00017 0.02174 11 R11 -0.00026 0.00083 -0.00031 0.02588 12 R12 -0.07389 0.16088 -0.00019 0.02824 13 R13 -0.00170 0.00056 -0.00018 0.02935 14 R14 0.00058 -0.00017 -0.00014 0.03075 15 R15 0.00226 0.01671 0.00055 0.03368 16 R16 -0.00185 0.00045 0.00010 0.03403 17 R17 0.00057 0.00223 0.00083 0.03804 18 R18 0.00541 0.00798 -0.00034 0.04007 19 R19 0.00268 -0.00293 0.00022 0.04322 20 R20 0.06276 -0.08243 -0.00003 0.04563 21 R21 0.00832 -0.00129 -0.00026 0.04803 22 R22 0.01663 -0.01256 -0.00007 0.05323 23 R23 0.00683 -0.00698 0.00036 0.05696 24 R24 0.01447 0.00439 0.00015 0.06343 25 R25 -0.00183 0.00146 0.00011 0.08200 26 R26 -0.00174 0.00093 -0.00007 0.08380 27 A1 -0.01350 0.01640 -0.00016 0.08695 28 A2 0.00511 0.00700 -0.00001 0.08810 29 A3 0.02012 -0.02033 0.00013 0.09315 30 A4 -0.00688 0.03356 0.00021 0.11211 31 A5 -0.03834 0.03138 -0.00017 0.11256 32 A6 0.02773 -0.08072 -0.00042 0.11483 33 A7 -0.01387 -0.02014 -0.00021 0.11925 34 A8 0.07450 -0.02235 -0.00006 0.13321 35 A9 0.03152 0.00199 0.00049 0.14978 36 A10 -0.00427 0.01667 0.00048 0.15370 37 A11 -0.04036 0.03225 0.00054 0.18140 38 A12 0.05524 -0.09306 -0.00004 0.19010 39 A13 -0.01051 0.01140 0.00055 0.21880 40 A14 0.02676 -0.01599 -0.00023 0.22927 41 A15 0.04820 -0.03269 -0.00041 0.24515 42 A16 -0.00650 0.00742 0.00000 0.24960 43 A17 0.01478 -0.01205 -0.00009 0.25582 44 A18 0.00509 0.01090 -0.00022 0.27438 45 A19 -0.05460 0.04368 0.00023 0.28591 46 A20 0.00593 -0.01823 -0.00051 0.29408 47 A21 -0.00339 -0.00689 -0.00018 0.30311 48 A22 -0.01141 0.03118 0.00011 0.31494 49 A23 0.00644 0.00377 -0.00012 0.31753 50 A24 0.00569 -0.01029 -0.00020 0.32911 51 A25 -0.00162 -0.00213 -0.00035 0.33058 52 A26 -0.00777 0.01696 0.00052 0.33286 53 A27 0.00704 -0.00599 -0.00023 0.34150 54 A28 -0.00659 -0.00434 -0.00014 0.35872 55 A29 0.00350 -0.00279 0.00001 0.35886 56 A30 -0.00140 0.00030 -0.00012 0.36029 57 A31 0.00674 -0.00597 0.00068 0.36669 58 A32 0.01606 -0.01043 0.00088 0.46136 59 A33 0.00663 -0.00519 -0.00008 0.48843 60 A34 0.09099 -0.06845 -0.00062 0.52871 61 A35 0.04111 -0.01682 -0.00182 0.58320 62 A36 -0.04152 0.01292 0.00001 0.93168 63 A37 -0.01325 0.00902 0.00012 0.94202 64 A38 -0.01381 0.02443 0.000001000.00000 65 A39 0.03208 -0.01659 0.000001000.00000 66 A40 0.06415 -0.08652 0.000001000.00000 67 A41 0.05227 -0.02854 0.000001000.00000 68 A42 -0.04480 0.01863 0.000001000.00000 69 A43 -0.00209 0.01852 0.000001000.00000 70 A44 -0.02547 0.02974 0.000001000.00000 71 A45 -0.01274 0.05787 0.000001000.00000 72 A46 0.00660 0.00129 0.000001000.00000 73 A47 0.00003 -0.00143 0.000001000.00000 74 A48 -0.00660 0.00027 0.000001000.00000 75 A49 0.00167 -0.00765 0.000001000.00000 76 A50 0.00329 0.00567 0.000001000.00000 77 A51 -0.00496 0.00202 0.000001000.00000 78 D1 -0.03961 -0.02048 0.000001000.00000 79 D2 0.10756 -0.12421 0.000001000.00000 80 D3 0.06389 -0.08667 0.000001000.00000 81 D4 0.01630 -0.00945 0.000001000.00000 82 D5 0.16347 -0.11318 0.000001000.00000 83 D6 0.11980 -0.07564 0.000001000.00000 84 D7 -0.00742 0.00623 0.000001000.00000 85 D8 0.04977 0.03442 0.000001000.00000 86 D9 -0.06088 -0.00868 0.000001000.00000 87 D10 -0.00369 0.01950 0.000001000.00000 88 D11 0.12373 -0.08281 0.000001000.00000 89 D12 -0.02634 0.03120 0.000001000.00000 90 D13 -0.09014 0.09893 0.000001000.00000 91 D14 -0.08577 0.10158 0.000001000.00000 92 D15 -0.07721 0.08902 0.000001000.00000 93 D16 0.05160 -0.01560 0.000001000.00000 94 D17 0.05598 -0.01295 0.000001000.00000 95 D18 0.06453 -0.02551 0.000001000.00000 96 D19 -0.04725 0.01270 0.000001000.00000 97 D20 -0.04287 0.01535 0.000001000.00000 98 D21 -0.03432 0.00279 0.000001000.00000 99 D22 0.01184 0.03470 0.000001000.00000 100 D23 -0.00063 0.01371 0.000001000.00000 101 D24 -0.01286 0.02933 0.000001000.00000 102 D25 0.03310 0.04089 0.000001000.00000 103 D26 0.02063 0.01990 0.000001000.00000 104 D27 0.00840 0.03552 0.000001000.00000 105 D28 0.03921 0.01666 0.000001000.00000 106 D29 0.02674 -0.00433 0.000001000.00000 107 D30 0.01451 0.01129 0.000001000.00000 108 D31 0.03629 -0.02422 0.000001000.00000 109 D32 -0.02247 -0.04889 0.000001000.00000 110 D33 -0.10842 0.13411 0.000001000.00000 111 D34 -0.16718 0.10944 0.000001000.00000 112 D35 -0.02778 0.04654 0.000001000.00000 113 D36 -0.08653 0.02187 0.000001000.00000 114 D37 0.10887 -0.13115 0.000001000.00000 115 D38 0.09972 -0.12209 0.000001000.00000 116 D39 0.11299 -0.13724 0.000001000.00000 117 D40 -0.03060 0.02444 0.000001000.00000 118 D41 -0.03974 0.03350 0.000001000.00000 119 D42 -0.02647 0.01834 0.000001000.00000 120 D43 0.02305 -0.00872 0.000001000.00000 121 D44 0.01390 0.00034 0.000001000.00000 122 D45 0.02717 -0.01482 0.000001000.00000 123 D46 0.04271 -0.02882 0.000001000.00000 124 D47 0.05061 -0.01509 0.000001000.00000 125 D48 0.04602 -0.02698 0.000001000.00000 126 D49 0.02558 -0.01752 0.000001000.00000 127 D50 0.03348 -0.00380 0.000001000.00000 128 D51 0.02889 -0.01568 0.000001000.00000 129 D52 0.02189 -0.01975 0.000001000.00000 130 D53 0.02979 -0.00602 0.000001000.00000 131 D54 0.02519 -0.01790 0.000001000.00000 132 D55 0.21094 -0.09479 0.000001000.00000 133 D56 -0.01758 0.02748 0.000001000.00000 134 D57 -0.02387 0.02616 0.000001000.00000 135 D58 -0.03339 0.03495 0.000001000.00000 136 D59 -0.01353 0.01742 0.000001000.00000 137 D60 -0.01982 0.01610 0.000001000.00000 138 D61 -0.02934 0.02489 0.000001000.00000 139 D62 -0.00316 0.01455 0.000001000.00000 140 D63 -0.00945 0.01323 0.000001000.00000 141 D64 -0.01897 0.02202 0.000001000.00000 142 D65 0.04431 0.04765 0.000001000.00000 143 D66 0.04142 0.03189 0.000001000.00000 144 D67 -0.04459 -0.06108 0.000001000.00000 145 D68 -0.04670 -0.03676 0.000001000.00000 146 D69 -0.02641 -0.00579 0.000001000.00000 147 D70 -0.11648 0.11500 0.000001000.00000 148 D71 0.04380 -0.03699 0.000001000.00000 149 D72 0.08166 -0.09611 0.000001000.00000 150 D73 -0.00841 0.02469 0.000001000.00000 151 D74 0.15187 -0.12730 0.000001000.00000 152 D75 -0.06993 0.01159 0.000001000.00000 153 D76 -0.16000 0.13239 0.000001000.00000 154 D77 0.00028 -0.01960 0.000001000.00000 155 D78 0.07724 -0.06579 0.000001000.00000 156 D79 0.24574 -0.18056 0.000001000.00000 157 D80 -0.04804 -0.00555 0.000001000.00000 158 D81 -0.04476 0.01208 0.000001000.00000 159 D82 -0.02839 -0.01527 0.000001000.00000 160 D83 -0.02511 0.00236 0.000001000.00000 161 D84 -0.17489 0.07903 0.000001000.00000 162 D85 -0.17161 0.09666 0.000001000.00000 163 D86 0.08145 0.02344 0.000001000.00000 164 D87 0.08382 -0.00394 0.000001000.00000 165 D88 0.02787 0.04770 0.000001000.00000 166 D89 0.03023 0.02032 0.000001000.00000 167 D90 0.18347 -0.08993 0.000001000.00000 168 D91 0.18583 -0.11731 0.000001000.00000 RFO step: Lambda0=1.141221196D-06 Lambda=-8.79836681D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00877154 RMS(Int)= 0.00006134 Iteration 2 RMS(Cart)= 0.00006095 RMS(Int)= 0.00002397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63079 -0.00093 0.00000 -0.00161 -0.00159 2.62919 R2 2.65112 0.00016 0.00000 -0.00253 -0.00251 2.64862 R3 2.05304 0.00015 0.00000 0.00063 0.00063 2.05367 R4 2.05679 -0.00017 0.00000 -0.00292 -0.00286 2.05393 R5 2.86311 -0.00037 0.00000 -0.00168 -0.00168 2.86143 R6 4.31372 0.00035 0.00000 -0.02237 -0.02239 4.29133 R7 2.63250 -0.00078 0.00000 -0.00317 -0.00315 2.62935 R8 2.05531 -0.00008 0.00000 -0.00041 -0.00041 2.05489 R9 2.86457 -0.00031 0.00000 -0.00275 -0.00275 2.86182 R10 4.26180 0.00051 0.00000 0.01889 0.01889 4.28069 R11 2.05366 -0.00010 0.00000 -0.00012 -0.00012 2.05354 R12 8.54856 -0.00070 0.00000 -0.04416 -0.04419 8.50436 R13 2.07464 0.00005 0.00000 0.00023 0.00023 2.07487 R14 2.06964 0.00005 0.00000 0.00054 0.00054 2.07018 R15 2.94140 0.00013 0.00000 0.00175 0.00175 2.94315 R16 2.07534 0.00004 0.00000 -0.00002 -0.00002 2.07532 R17 2.06969 -0.00009 0.00000 -0.00061 -0.00061 2.06908 R18 2.64231 0.00006 0.00000 0.00232 0.00233 2.64463 R19 2.64887 -0.00003 0.00000 -0.00206 -0.00205 2.64682 R20 2.63493 0.00040 0.00000 0.00070 0.00072 2.63565 R21 2.04749 -0.00064 0.00000 -0.00555 -0.00552 2.04197 R22 2.79777 0.00013 0.00000 -0.00319 -0.00320 2.79458 R23 2.04243 0.00073 0.00000 0.00442 0.00442 2.04685 R24 2.79331 0.00017 0.00000 0.00252 0.00253 2.79584 R25 2.27123 0.00000 0.00000 -0.00015 -0.00015 2.27108 R26 2.27079 0.00006 0.00000 0.00015 0.00015 2.27094 A1 2.06886 0.00003 0.00000 -0.00136 -0.00137 2.06749 A2 2.09832 -0.00009 0.00000 -0.00052 -0.00052 2.09780 A3 2.08908 0.00006 0.00000 0.00126 0.00126 2.09034 A4 2.07950 -0.00017 0.00000 -0.00497 -0.00495 2.07455 A5 2.07856 0.00010 0.00000 -0.00386 -0.00391 2.07464 A6 1.72060 0.00052 0.00000 0.00715 0.00714 1.72775 A7 2.03779 0.00004 0.00000 0.00689 0.00692 2.04471 A8 1.73169 -0.00015 0.00000 -0.00878 -0.00879 1.72290 A9 1.65090 -0.00030 0.00000 0.00616 0.00619 1.65709 A10 2.07641 0.00000 0.00000 -0.00173 -0.00172 2.07469 A11 2.09483 -0.00003 0.00000 0.00069 0.00066 2.09549 A12 1.71812 0.00053 0.00000 0.00063 0.00062 1.71874 A13 2.03262 -0.00008 0.00000 0.00222 0.00224 2.03486 A14 1.71840 0.00002 0.00000 0.00490 0.00489 1.72330 A15 1.64823 -0.00031 0.00000 -0.00828 -0.00826 1.63996 A16 2.06959 -0.00002 0.00000 0.00191 0.00191 2.07150 A17 2.09048 -0.00006 0.00000 -0.00196 -0.00195 2.08852 A18 2.09265 0.00008 0.00000 -0.00062 -0.00062 2.09202 A19 0.68146 0.00002 0.00000 0.00559 0.00560 0.68705 A20 1.87171 0.00002 0.00000 0.00458 0.00459 1.87629 A21 1.92528 -0.00004 0.00000 -0.00133 -0.00131 1.92397 A22 1.96906 -0.00005 0.00000 -0.00103 -0.00107 1.96799 A23 1.84346 -0.00006 0.00000 -0.00444 -0.00444 1.83901 A24 1.90796 0.00001 0.00000 0.00162 0.00163 1.90959 A25 1.94070 0.00012 0.00000 0.00057 0.00058 1.94128 A26 1.96929 -0.00013 0.00000 -0.00113 -0.00119 1.96810 A27 1.86326 0.00005 0.00000 -0.00417 -0.00417 1.85908 A28 1.93278 -0.00005 0.00000 0.00098 0.00099 1.93377 A29 1.90900 -0.00013 0.00000 -0.00454 -0.00454 1.90446 A30 1.93902 0.00022 0.00000 0.00410 0.00412 1.94314 A31 1.84453 0.00005 0.00000 0.00468 0.00468 1.84921 A32 1.90644 -0.00001 0.00000 0.00060 0.00060 1.90705 A33 1.86506 -0.00015 0.00000 -0.00357 -0.00362 1.86144 A34 1.56378 0.00003 0.00000 -0.00151 -0.00152 1.56226 A35 1.72032 0.00036 0.00000 0.00032 0.00034 1.72066 A36 2.22122 -0.00015 0.00000 -0.01204 -0.01209 2.20913 A37 1.87548 -0.00011 0.00000 0.00132 0.00132 1.87680 A38 2.08298 0.00018 0.00000 0.01381 0.01384 2.09682 A39 1.87471 -0.00016 0.00000 0.00280 0.00283 1.87754 A40 1.59435 -0.00042 0.00000 -0.00263 -0.00266 1.59169 A41 1.67618 0.00040 0.00000 0.00226 0.00226 1.67844 A42 2.20438 0.00048 0.00000 0.01137 0.01136 2.21573 A43 1.87604 -0.00007 0.00000 -0.00112 -0.00113 1.87490 A44 2.09881 -0.00032 0.00000 -0.01205 -0.01203 2.08678 A45 0.68303 0.00020 0.00000 0.00813 0.00817 0.69121 A46 1.87540 0.00012 0.00000 0.00027 0.00024 1.87565 A47 2.12726 -0.00006 0.00000 -0.00152 -0.00151 2.12575 A48 2.28049 -0.00006 0.00000 0.00125 0.00126 2.28175 A49 1.87457 0.00009 0.00000 0.00007 0.00006 1.87463 A50 2.12405 -0.00004 0.00000 0.00093 0.00090 2.12496 A51 2.28456 -0.00005 0.00000 -0.00102 -0.00104 2.28352 D1 -2.97389 0.00000 0.00000 0.00287 0.00289 -2.97100 D2 0.61829 0.00008 0.00000 0.00581 0.00579 0.62408 D3 -1.13003 0.00009 0.00000 -0.00467 -0.00467 -1.13470 D4 -0.08019 0.00002 0.00000 0.00024 0.00026 -0.07993 D5 -2.77120 0.00010 0.00000 0.00318 0.00316 -2.76803 D6 1.76367 0.00011 0.00000 -0.00731 -0.00730 1.75637 D7 0.01948 0.00006 0.00000 0.00341 0.00342 0.02290 D8 2.89821 0.00011 0.00000 0.00052 0.00053 2.89874 D9 -2.87557 0.00006 0.00000 0.00629 0.00630 -2.86927 D10 0.00316 0.00010 0.00000 0.00340 0.00341 0.00657 D11 2.07212 0.00030 0.00000 -0.00171 -0.00165 2.07046 D12 -1.50974 0.00024 0.00000 -0.00722 -0.00718 -1.51693 D13 -0.63811 0.00001 0.00000 -0.01858 -0.01857 -0.65668 D14 1.45945 -0.00019 0.00000 -0.02763 -0.02762 1.43183 D15 -2.82402 -0.00014 0.00000 -0.02392 -0.02390 -2.84792 D16 2.94351 0.00015 0.00000 -0.01278 -0.01277 2.93074 D17 -1.24212 -0.00006 0.00000 -0.02183 -0.02181 -1.26394 D18 0.75759 0.00000 0.00000 -0.01811 -0.01810 0.73950 D19 1.15042 0.00046 0.00000 -0.00744 -0.00746 1.14295 D20 -3.03521 0.00026 0.00000 -0.01649 -0.01651 -3.05172 D21 -1.03550 0.00031 0.00000 -0.01278 -0.01279 -1.04829 D22 0.93316 -0.00013 0.00000 -0.00260 -0.00258 0.93058 D23 -3.10021 0.00017 0.00000 0.00943 0.00944 -3.09077 D24 -0.99509 -0.00017 0.00000 -0.00288 -0.00287 -0.99796 D25 3.05492 -0.00020 0.00000 -0.00822 -0.00822 3.04669 D26 -0.97845 0.00010 0.00000 0.00381 0.00380 -0.97465 D27 1.12667 -0.00025 0.00000 -0.00851 -0.00851 1.11816 D28 -1.16752 -0.00026 0.00000 -0.00130 -0.00130 -1.16881 D29 1.08230 0.00004 0.00000 0.01073 0.01072 1.09302 D30 -3.09576 -0.00030 0.00000 -0.00158 -0.00159 -3.09735 D31 2.96636 0.00011 0.00000 -0.00374 -0.00373 2.96262 D32 0.08796 0.00010 0.00000 -0.00064 -0.00063 0.08733 D33 -0.60709 -0.00018 0.00000 -0.00016 -0.00015 -0.60724 D34 2.79770 -0.00020 0.00000 0.00294 0.00295 2.80065 D35 1.14071 -0.00023 0.00000 -0.00939 -0.00937 1.13133 D36 -1.73769 -0.00025 0.00000 -0.00629 -0.00628 -1.74396 D37 -1.57925 0.00020 0.00000 -0.01795 -0.01795 -1.59720 D38 2.70463 0.00028 0.00000 -0.01453 -0.01454 2.69009 D39 0.52251 0.00020 0.00000 -0.01349 -0.01349 0.50902 D40 1.14095 -0.00007 0.00000 -0.01539 -0.01539 1.12556 D41 -0.85836 0.00000 0.00000 -0.01198 -0.01197 -0.87034 D42 -3.04048 -0.00007 0.00000 -0.01093 -0.01093 -3.05141 D43 2.91656 -0.00022 0.00000 -0.01379 -0.01379 2.90278 D44 0.91725 -0.00015 0.00000 -0.01037 -0.01037 0.90688 D45 -1.26486 -0.00023 0.00000 -0.00933 -0.00933 -1.27419 D46 -1.03797 0.00026 0.00000 0.00182 0.00183 -1.03615 D47 2.99208 0.00044 0.00000 0.01615 0.01618 3.00825 D48 0.90394 0.00023 0.00000 0.00237 0.00237 0.90631 D49 3.13096 0.00011 0.00000 0.00217 0.00216 3.13313 D50 0.87783 0.00030 0.00000 0.01650 0.01651 0.89434 D51 -1.21030 0.00008 0.00000 0.00272 0.00271 -1.20760 D52 1.07837 0.00025 0.00000 0.00082 0.00081 1.07918 D53 -1.17476 0.00044 0.00000 0.01515 0.01516 -1.15961 D54 3.02029 0.00022 0.00000 0.00137 0.00135 3.02164 D55 -1.64365 -0.00042 0.00000 -0.00151 -0.00156 -1.64520 D56 0.07798 -0.00014 0.00000 0.02084 0.02085 0.09883 D57 -1.99311 -0.00004 0.00000 0.02985 0.02985 -1.96326 D58 2.26050 -0.00014 0.00000 0.02449 0.02449 2.28500 D59 2.15885 -0.00014 0.00000 0.02705 0.02705 2.18590 D60 0.08775 -0.00003 0.00000 0.03605 0.03605 0.12380 D61 -1.94181 -0.00014 0.00000 0.03070 0.03069 -1.91112 D62 -2.09573 -0.00014 0.00000 0.02294 0.02295 -2.07278 D63 2.11637 -0.00003 0.00000 0.03195 0.03195 2.14832 D64 0.08680 -0.00013 0.00000 0.02659 0.02659 0.11339 D65 -0.16647 0.00010 0.00000 0.00787 0.00787 -0.15859 D66 2.98269 0.00002 0.00000 0.00888 0.00890 2.99160 D67 0.17392 -0.00010 0.00000 -0.00437 -0.00437 0.16955 D68 -2.96897 -0.00031 0.00000 -0.01529 -0.01530 -2.98427 D69 0.05750 -0.00007 0.00000 0.00207 0.00208 0.05958 D70 -1.77738 0.00038 0.00000 -0.00272 -0.00276 -1.78014 D71 1.84438 0.00029 0.00000 0.00526 0.00527 1.84965 D72 1.85152 -0.00022 0.00000 -0.00881 -0.00872 1.84280 D73 0.01664 0.00022 0.00000 -0.01360 -0.01356 0.00308 D74 -2.64478 0.00014 0.00000 -0.00561 -0.00553 -2.65032 D75 -1.77474 -0.00036 0.00000 0.00264 0.00265 -1.77209 D76 2.67357 0.00009 0.00000 -0.00215 -0.00219 2.67137 D77 0.01214 0.00000 0.00000 0.00583 0.00584 0.01798 D78 -0.73716 -0.00003 0.00000 0.01430 0.01417 -0.72299 D79 2.93949 0.00020 0.00000 0.00577 0.00572 2.94520 D80 -1.84049 -0.00001 0.00000 -0.00529 -0.00525 -1.84574 D81 1.29263 0.00008 0.00000 -0.00645 -0.00642 1.28621 D82 0.09305 -0.00007 0.00000 -0.00866 -0.00867 0.08438 D83 -3.05701 0.00002 0.00000 -0.00982 -0.00984 -3.06686 D84 2.79527 -0.00029 0.00000 -0.00640 -0.00637 2.78889 D85 -0.35480 -0.00020 0.00000 -0.00756 -0.00755 -0.36234 D86 1.81417 0.00003 0.00000 0.00239 0.00242 1.81659 D87 -1.32596 0.00026 0.00000 0.01468 0.01470 -1.31126 D88 -0.11296 0.00006 0.00000 -0.00121 -0.00121 -0.11416 D89 3.03010 0.00029 0.00000 0.01108 0.01107 3.04117 D90 -2.80899 -0.00027 0.00000 -0.00124 -0.00125 -2.81024 D91 0.33406 -0.00004 0.00000 0.01105 0.01103 0.34510 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.042638 0.001800 NO RMS Displacement 0.008774 0.001200 NO Predicted change in Energy=-4.421599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306038 1.611017 0.279247 2 6 0 -0.976080 1.417114 -0.225050 3 6 0 0.771527 -0.683346 -0.261073 4 6 0 1.196838 0.528941 0.273194 5 1 0 0.680358 2.617100 0.448707 6 1 0 -1.617841 2.281681 -0.373373 7 1 0 1.503216 -1.471288 -0.423007 8 1 0 2.255748 0.703101 0.444266 9 6 0 -0.669767 -1.119416 -0.099953 10 1 0 -0.732756 -1.719051 0.817663 11 1 0 -0.952879 -1.799230 -0.911007 12 6 0 -1.655429 0.082433 -0.001603 13 1 0 -2.083023 0.115110 1.009421 14 1 0 -2.503433 -0.041078 -0.683121 15 8 0 1.649574 1.980606 -2.618947 16 6 0 0.495892 -0.022719 -2.410244 17 6 0 -0.445764 1.006015 -2.394530 18 1 0 0.321785 -1.050676 -2.694167 19 1 0 -1.493246 0.934048 -2.660630 20 6 0 1.823750 0.592018 -2.624296 21 8 0 2.905364 0.090069 -2.774256 22 6 0 0.280153 2.274621 -2.623852 23 8 0 -0.125575 3.394841 -2.780845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391310 0.000000 3 C 2.402650 2.732647 0.000000 4 C 1.401588 2.399724 1.391391 0.000000 5 H 1.086754 2.153533 3.377135 2.158232 0.000000 6 H 2.139396 1.086891 3.809602 3.378249 2.463745 7 H 3.380384 3.811688 1.087403 2.139972 4.260505 8 H 2.157060 3.376760 2.150035 1.086686 2.478964 9 C 2.924253 2.558019 1.514412 2.518042 4.010663 10 H 3.529636 3.313908 2.121137 3.012183 4.575502 11 H 3.825096 3.288760 2.154341 3.382897 4.901046 12 C 2.502559 1.514204 2.558097 2.900054 3.476092 13 H 2.911788 2.108188 3.224925 3.386854 3.769699 14 H 3.398338 2.160777 3.363925 3.864126 4.299241 15 O 3.215776 3.597545 3.664311 3.267534 3.279483 16 C 3.152539 3.002481 2.265245 2.827807 3.895674 17 C 2.842590 2.270876 2.981170 3.168989 3.456550 18 H 3.990745 3.724376 2.501428 3.473635 4.843430 19 H 3.512633 2.536309 3.674647 4.000998 4.150325 20 C 3.431089 3.778387 2.884190 2.965206 3.853784 21 O 4.288782 4.829607 3.386372 3.521167 4.660904 22 C 2.978091 2.840368 3.817556 3.504366 3.117383 23 O 3.568261 3.341684 4.877054 4.391961 3.418248 6 7 8 9 10 6 H 0.000000 7 H 4.881417 0.000000 8 H 4.262057 2.458950 0.000000 9 C 3.541336 2.224867 3.489467 0.000000 10 H 4.267059 2.569089 3.864893 1.097975 0.000000 11 H 4.169539 2.525488 4.288789 1.095494 1.744472 12 C 2.230765 3.545233 3.985139 1.557449 2.183545 13 H 2.612000 4.174880 4.414755 2.179922 2.285637 14 H 2.505080 4.262206 4.947181 2.205726 2.864130 15 O 3.976085 4.093794 3.373832 4.618962 5.583300 16 C 3.731885 2.657473 3.431054 2.810507 3.847921 17 C 2.661984 3.717857 3.930481 3.135717 4.222148 18 H 4.500315 2.594391 4.082365 2.778101 3.727161 19 H 2.657665 4.446502 4.873260 3.384065 4.440248 20 C 4.445915 3.034082 3.100812 3.939409 4.870713 21 O 5.570169 3.151544 3.340163 4.625615 5.423164 22 C 2.943991 4.513473 3.973159 4.334962 5.368372 23 O 3.043338 5.647263 4.828820 5.278432 6.282501 11 12 13 14 15 11 H 0.000000 12 C 2.204824 0.000000 13 H 2.937681 1.098214 0.000000 14 H 2.355260 1.094912 1.750953 0.000000 15 O 4.896630 4.623484 5.529685 5.008204 0.000000 16 C 2.739095 3.231222 4.285313 3.461105 2.321174 17 C 3.213628 2.835911 3.880878 2.873905 2.321774 18 H 2.316195 3.527494 4.567135 3.611849 3.310189 19 H 3.289983 2.796780 3.806281 2.425262 3.312754 20 C 4.045132 4.386671 5.356698 4.784714 1.399479 21 O 4.682647 5.337462 6.261058 5.800442 2.274919 22 C 4.588079 3.927894 4.842392 4.108193 1.400637 23 O 5.582034 4.586577 5.380926 4.675489 2.275397 16 17 18 19 20 16 C 0.000000 17 C 1.394725 0.000000 18 H 1.080565 2.215602 0.000000 19 H 2.221433 1.083147 2.689719 0.000000 20 C 1.478826 2.318378 2.226932 3.334781 0.000000 21 O 2.439422 3.494740 2.825349 4.480288 1.201803 22 C 2.317314 1.479494 3.326301 2.223383 2.283384 23 O 3.493320 2.440953 4.468811 2.817886 3.417629 21 22 23 21 O 0.000000 22 C 3.418570 0.000000 23 O 4.484212 1.201730 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899270 -0.637941 1.480932 2 6 0 1.281344 -1.353566 0.350603 3 6 0 1.329598 1.376586 0.244313 4 6 0 0.938048 0.762174 1.429707 5 1 0 0.365149 -1.133781 2.287090 6 1 0 1.103649 -2.425488 0.323382 7 1 0 1.201271 2.451613 0.142855 8 1 0 0.438416 1.342593 2.200660 9 6 0 2.386686 0.734652 -0.629717 10 1 0 3.360027 1.138364 -0.321219 11 1 0 2.259028 1.048850 -1.671393 12 6 0 2.408002 -0.817854 -0.507575 13 1 0 3.343761 -1.127732 -0.023421 14 1 0 2.406719 -1.294999 -1.493051 15 8 0 -2.057598 -0.014588 0.381122 16 6 0 -0.389477 0.699606 -1.066341 17 6 0 -0.370543 -0.694983 -1.061634 18 1 0 -0.030739 1.345738 -1.854657 19 1 0 0.007251 -1.343685 -1.842443 20 6 0 -1.509248 1.132859 -0.203016 21 8 0 -1.940465 2.230081 0.030410 22 6 0 -1.494803 -1.150450 -0.214584 23 8 0 -1.917912 -2.253990 0.002976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248140 0.8526028 0.6495154 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3072346188 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= 215 RedAO= T EigKep= 8.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000712 -0.000423 0.001781 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.683178107 A.U. after 12 cycles NFock= 12 Conv=0.19D-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 -0.000625251 0.000902273 0.000000740 2 6 0.000986733 -0.000299440 0.000253584 3 6 -0.000070723 0.000285724 -0.000279710 4 6 0.001247494 -0.000266421 0.000236574 5 1 -0.000020329 -0.000096571 0.000125264 6 1 -0.000575089 -0.000098818 -0.000208353 7 1 0.000003656 -0.000085143 -0.000086707 8 1 0.000000455 -0.000138463 0.000341744 9 6 -0.000562607 -0.000771768 -0.000466691 10 1 0.000187549 0.000434553 0.000268797 11 1 -0.000149693 -0.000058626 0.000100980 12 6 -0.000106000 0.000106453 0.000342547 13 1 -0.000578301 -0.000164831 -0.000212640 14 1 0.000164948 -0.000208757 -0.000149028 15 8 0.000138363 -0.000115862 -0.000348455 16 6 -0.001367357 0.000550187 0.000737662 17 6 -0.000029955 0.001406045 -0.001290412 18 1 0.000077563 -0.000797987 -0.000088857 19 1 0.000717940 -0.000678394 0.000836249 20 6 0.000397681 0.000232567 -0.000520884 21 8 0.000076816 -0.000086299 -0.000047604 22 6 0.000097051 -0.000035906 0.000664570 23 8 -0.000010943 -0.000014513 -0.000209371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406045 RMS 0.000491635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851906 RMS 0.000213696 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 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 --- -0.02544 -0.00020 0.00424 0.01175 0.01209 Eigenvalues --- 0.01399 0.01503 0.01644 0.01851 0.02085 Eigenvalues --- 0.02429 0.02608 0.02928 0.03081 0.03401 Eigenvalues --- 0.03437 0.03903 0.04058 0.04324 0.04562 Eigenvalues --- 0.04793 0.05308 0.05652 0.06339 0.08190 Eigenvalues --- 0.08380 0.08698 0.08813 0.09315 0.11202 Eigenvalues --- 0.11236 0.11440 0.11921 0.13304 0.14802 Eigenvalues --- 0.15239 0.17956 0.18951 0.21796 0.22911 Eigenvalues --- 0.24551 0.24962 0.25538 0.27331 0.28570 Eigenvalues --- 0.29328 0.30284 0.31493 0.31753 0.32909 Eigenvalues --- 0.33043 0.33235 0.34110 0.35872 0.35886 Eigenvalues --- 0.36021 0.36701 0.46127 0.48841 0.52796 Eigenvalues --- 0.57810 0.93168 0.941981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R2 D39 1 0.57500 0.46140 -0.19077 0.14519 -0.14086 R12 D74 D33 D37 D38 1 0.13888 -0.13884 0.13871 -0.13633 -0.12435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04972 -0.07282 0.00014 -0.02544 2 R2 -0.03816 0.14519 -0.00021 -0.00020 3 R3 -0.00026 -0.00009 -0.00007 0.00424 4 R4 0.00092 0.00017 0.00002 0.01175 5 R5 0.02139 -0.01489 -0.00004 0.01209 6 R6 -0.38550 0.46140 0.00017 0.01399 7 R7 0.05673 -0.07816 0.00005 0.01503 8 R8 0.00237 -0.00041 0.00010 0.01644 9 R9 0.01807 -0.01993 0.00007 0.01851 10 R10 -0.46883 0.57500 -0.00019 0.02085 11 R11 -0.00023 0.00080 -0.00036 0.02429 12 R12 -0.06438 0.13888 0.00028 0.02608 13 R13 -0.00175 0.00076 0.00004 0.02928 14 R14 0.00046 0.00032 0.00013 0.03081 15 R15 0.00170 0.01620 -0.00006 0.03401 16 R16 -0.00185 0.00031 -0.00047 0.03437 17 R17 0.00071 0.00212 -0.00061 0.03903 18 R18 0.00487 0.00922 -0.00068 0.04058 19 R19 0.00335 -0.00416 -0.00007 0.04324 20 R20 0.06263 -0.08012 0.00006 0.04562 21 R21 0.00976 -0.00193 -0.00023 0.04793 22 R22 0.01726 -0.01534 -0.00009 0.05308 23 R23 0.00585 -0.00430 -0.00027 0.05652 24 R24 0.01397 0.00597 0.00001 0.06339 25 R25 -0.00180 0.00144 -0.00007 0.08190 26 R26 -0.00177 0.00096 -0.00007 0.08380 27 A1 -0.01346 0.01717 0.00026 0.08698 28 A2 0.00538 0.00667 0.00010 0.08813 29 A3 0.02009 -0.02114 -0.00009 0.09315 30 A4 -0.00530 0.03278 0.00027 0.11202 31 A5 -0.03799 0.02913 -0.00008 0.11236 32 A6 0.02656 -0.08121 -0.00012 0.11440 33 A7 -0.01613 -0.01636 -0.00006 0.11921 34 A8 0.07640 -0.02518 -0.00017 0.13304 35 A9 0.03023 0.00432 0.00080 0.14802 36 A10 -0.00389 0.01784 -0.00065 0.15239 37 A11 -0.04020 0.02963 0.00023 0.17956 38 A12 0.05501 -0.09726 -0.00040 0.18951 39 A13 -0.01099 0.01583 0.00042 0.21796 40 A14 0.02577 -0.01736 0.00052 0.22911 41 A15 0.05007 -0.03522 0.00100 0.24551 42 A16 -0.00707 0.01152 -0.00007 0.24962 43 A17 0.01530 -0.01454 0.00020 0.25538 44 A18 0.00544 0.00877 -0.00086 0.27331 45 A19 -0.05608 0.04479 0.00044 0.28570 46 A20 0.00492 -0.01731 -0.00016 0.29328 47 A21 -0.00316 -0.00709 -0.00040 0.30284 48 A22 -0.01111 0.03232 0.00005 0.31493 49 A23 0.00748 0.00096 0.00004 0.31753 50 A24 0.00525 -0.01022 -0.00001 0.32909 51 A25 -0.00172 -0.00157 -0.00052 0.33043 52 A26 -0.00746 0.01816 0.00052 0.33235 53 A27 0.00797 -0.00787 -0.00025 0.34110 54 A28 -0.00679 -0.00543 0.00006 0.35872 55 A29 0.00450 -0.00474 0.00005 0.35886 56 A30 -0.00231 0.00216 -0.00019 0.36021 57 A31 0.00568 -0.00422 -0.00097 0.36701 58 A32 0.01589 -0.00983 -0.00040 0.46127 59 A33 0.00761 -0.00873 0.00043 0.48841 60 A34 0.09150 -0.07312 -0.00011 0.52796 61 A35 0.04108 -0.02450 -0.00016 0.57810 62 A36 -0.03833 0.01047 0.00010 0.93168 63 A37 -0.01332 0.01093 0.00013 0.94198 64 A38 -0.01693 0.03200 0.000001000.00000 65 A39 0.03142 -0.01186 0.000001000.00000 66 A40 0.06495 -0.07980 0.000001000.00000 67 A41 0.05177 -0.02808 0.000001000.00000 68 A42 -0.04822 0.02208 0.000001000.00000 69 A43 -0.00204 0.01622 0.000001000.00000 70 A44 -0.02231 0.02267 0.000001000.00000 71 A45 -0.01388 0.06372 0.000001000.00000 72 A46 0.00627 0.00101 0.000001000.00000 73 A47 0.00052 -0.00274 0.000001000.00000 74 A48 -0.00676 0.00187 0.000001000.00000 75 A49 0.00162 -0.00695 0.000001000.00000 76 A50 0.00309 0.00587 0.000001000.00000 77 A51 -0.00472 0.00135 0.000001000.00000 78 D1 -0.04000 -0.01939 0.000001000.00000 79 D2 0.10617 -0.12399 0.000001000.00000 80 D3 0.06512 -0.08879 0.000001000.00000 81 D4 0.01648 -0.01037 0.000001000.00000 82 D5 0.16264 -0.11497 0.000001000.00000 83 D6 0.12160 -0.07977 0.000001000.00000 84 D7 -0.00840 0.00351 0.000001000.00000 85 D8 0.04950 0.02889 0.000001000.00000 86 D9 -0.06249 -0.00954 0.000001000.00000 87 D10 -0.00459 0.01585 0.000001000.00000 88 D11 0.12400 -0.08242 0.000001000.00000 89 D12 -0.02538 0.03184 0.000001000.00000 90 D13 -0.08602 0.10036 0.000001000.00000 91 D14 -0.07962 0.09994 0.000001000.00000 92 D15 -0.07188 0.08786 0.000001000.00000 93 D16 0.05475 -0.01486 0.000001000.00000 94 D17 0.06115 -0.01528 0.000001000.00000 95 D18 0.06889 -0.02737 0.000001000.00000 96 D19 -0.04568 0.01483 0.000001000.00000 97 D20 -0.03928 0.01441 0.000001000.00000 98 D21 -0.03155 0.00232 0.000001000.00000 99 D22 0.01253 0.03691 0.000001000.00000 100 D23 -0.00304 0.02333 0.000001000.00000 101 D24 -0.01222 0.03289 0.000001000.00000 102 D25 0.03553 0.04195 0.000001000.00000 103 D26 0.01996 0.02837 0.000001000.00000 104 D27 0.01078 0.03792 0.000001000.00000 105 D28 0.03951 0.02152 0.000001000.00000 106 D29 0.02394 0.00794 0.000001000.00000 107 D30 0.01476 0.01750 0.000001000.00000 108 D31 0.03695 -0.02958 0.000001000.00000 109 D32 -0.02260 -0.05139 0.000001000.00000 110 D33 -0.10874 0.13871 0.000001000.00000 111 D34 -0.16829 0.11690 0.000001000.00000 112 D35 -0.02590 0.04491 0.000001000.00000 113 D36 -0.08545 0.02311 0.000001000.00000 114 D37 0.11321 -0.13633 0.000001000.00000 115 D38 0.10329 -0.12435 0.000001000.00000 116 D39 0.11624 -0.14086 0.000001000.00000 117 D40 -0.02736 0.02863 0.000001000.00000 118 D41 -0.03728 0.04060 0.000001000.00000 119 D42 -0.02434 0.02410 0.000001000.00000 120 D43 0.02621 -0.00677 0.000001000.00000 121 D44 0.01630 0.00521 0.000001000.00000 122 D45 0.02924 -0.01130 0.000001000.00000 123 D46 0.04254 -0.02348 0.000001000.00000 124 D47 0.04751 -0.00532 0.000001000.00000 125 D48 0.04588 -0.02341 0.000001000.00000 126 D49 0.02491 -0.01131 0.000001000.00000 127 D50 0.02988 0.00685 0.000001000.00000 128 D51 0.02825 -0.01124 0.000001000.00000 129 D52 0.02156 -0.01737 0.000001000.00000 130 D53 0.02653 0.00079 0.000001000.00000 131 D54 0.02490 -0.01730 0.000001000.00000 132 D55 0.21032 -0.09580 0.000001000.00000 133 D56 -0.02231 0.02821 0.000001000.00000 134 D57 -0.03063 0.02995 0.000001000.00000 135 D58 -0.03897 0.03675 0.000001000.00000 136 D59 -0.01967 0.02021 0.000001000.00000 137 D60 -0.02799 0.02195 0.000001000.00000 138 D61 -0.03633 0.02874 0.000001000.00000 139 D62 -0.00838 0.01429 0.000001000.00000 140 D63 -0.01669 0.01603 0.000001000.00000 141 D64 -0.02504 0.02283 0.000001000.00000 142 D65 0.04267 0.05513 0.000001000.00000 143 D66 0.03917 0.03966 0.000001000.00000 144 D67 -0.04361 -0.06426 0.000001000.00000 145 D68 -0.04372 -0.04408 0.000001000.00000 146 D69 -0.02668 -0.00960 0.000001000.00000 147 D70 -0.11651 0.09748 0.000001000.00000 148 D71 0.04281 -0.03930 0.000001000.00000 149 D72 0.08338 -0.10914 0.000001000.00000 150 D73 -0.00645 -0.00205 0.000001000.00000 151 D74 0.15287 -0.13884 0.000001000.00000 152 D75 -0.07055 0.01709 0.000001000.00000 153 D76 -0.16038 0.12417 0.000001000.00000 154 D77 -0.00106 -0.01261 0.000001000.00000 155 D78 0.07380 -0.05627 0.000001000.00000 156 D79 0.24527 -0.19077 0.000001000.00000 157 D80 -0.04711 -0.00834 0.000001000.00000 158 D81 -0.04312 0.00898 0.000001000.00000 159 D82 -0.02638 -0.02441 0.000001000.00000 160 D83 -0.02239 -0.00709 0.000001000.00000 161 D84 -0.17550 0.08569 0.000001000.00000 162 D85 -0.17152 0.10301 0.000001000.00000 163 D86 0.08088 0.02567 0.000001000.00000 164 D87 0.08092 0.00295 0.000001000.00000 165 D88 0.02816 0.04518 0.000001000.00000 166 D89 0.02820 0.02245 0.000001000.00000 167 D90 0.18270 -0.07961 0.000001000.00000 168 D91 0.18274 -0.10234 0.000001000.00000 RFO step: Lambda0=7.474673181D-07 Lambda=-3.59063482D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07181844 RMS(Int)= 0.00882918 Iteration 2 RMS(Cart)= 0.00792889 RMS(Int)= 0.00116986 Iteration 3 RMS(Cart)= 0.00008601 RMS(Int)= 0.00116672 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62919 0.00018 0.00000 -0.00464 -0.00449 2.62471 R2 2.64862 0.00084 0.00000 -0.01161 -0.01124 2.63738 R3 2.05367 -0.00007 0.00000 -0.00025 -0.00025 2.05342 R4 2.05393 0.00021 0.00000 -0.00373 -0.00274 2.05119 R5 2.86143 0.00039 0.00000 -0.00604 -0.00624 2.85519 R6 4.29133 0.00006 0.00000 0.11520 0.11574 4.40707 R7 2.62935 0.00045 0.00000 -0.00381 -0.00361 2.62574 R8 2.05489 0.00008 0.00000 -0.00101 -0.00101 2.05389 R9 2.86182 0.00052 0.00000 -0.00914 -0.00865 2.85317 R10 4.28069 0.00025 0.00000 -0.03825 -0.03804 4.24266 R11 2.05354 0.00003 0.00000 -0.00063 -0.00063 2.05290 R12 8.50436 0.00009 0.00000 0.07105 0.06972 8.57409 R13 2.07487 -0.00002 0.00000 0.00077 0.00077 2.07564 R14 2.07018 -0.00001 0.00000 0.00072 0.00072 2.07091 R15 2.94315 -0.00017 0.00000 0.00504 0.00529 2.94844 R16 2.07532 0.00003 0.00000 0.00007 0.00007 2.07540 R17 2.06908 -0.00002 0.00000 -0.00014 -0.00014 2.06895 R18 2.64463 -0.00012 0.00000 -0.00447 -0.00415 2.64048 R19 2.64682 0.00012 0.00000 0.00406 0.00445 2.65127 R20 2.63565 -0.00023 0.00000 0.00150 0.00151 2.63716 R21 2.04197 0.00062 0.00000 -0.00341 -0.00271 2.03927 R22 2.79458 0.00052 0.00000 -0.00109 -0.00127 2.79331 R23 2.04685 -0.00085 0.00000 0.00548 0.00548 2.05233 R24 2.79584 0.00003 0.00000 -0.00260 -0.00268 2.79316 R25 2.27108 0.00011 0.00000 0.00024 0.00024 2.27132 R26 2.27094 0.00002 0.00000 0.00007 0.00007 2.27101 A1 2.06749 -0.00004 0.00000 0.01208 0.01090 2.07839 A2 2.09780 0.00009 0.00000 -0.00774 -0.00726 2.09054 A3 2.09034 -0.00004 0.00000 -0.00265 -0.00185 2.08849 A4 2.07455 -0.00003 0.00000 -0.02031 -0.02066 2.05389 A5 2.07464 0.00025 0.00000 0.03247 0.02906 2.10370 A6 1.72775 0.00019 0.00000 -0.03552 -0.03438 1.69336 A7 2.04471 -0.00022 0.00000 0.00774 0.01039 2.05509 A8 1.72290 -0.00016 0.00000 0.03590 0.03623 1.75913 A9 1.65709 -0.00004 0.00000 -0.04393 -0.04441 1.61268 A10 2.07469 -0.00009 0.00000 0.00647 0.00651 2.08120 A11 2.09549 0.00020 0.00000 -0.02403 -0.02619 2.06929 A12 1.71874 0.00028 0.00000 -0.00490 -0.00370 1.71504 A13 2.03486 -0.00015 0.00000 0.00573 0.00741 2.04227 A14 1.72330 0.00006 0.00000 -0.02108 -0.02142 1.70188 A15 1.63996 -0.00025 0.00000 0.05430 0.05380 1.69376 A16 2.07150 -0.00045 0.00000 0.00196 0.00075 2.07224 A17 2.08852 0.00026 0.00000 -0.00787 -0.00725 2.08127 A18 2.09202 0.00020 0.00000 0.00028 0.00077 2.09279 A19 0.68705 0.00009 0.00000 -0.02361 -0.02394 0.66311 A20 1.87629 -0.00009 0.00000 -0.01815 -0.01600 1.86029 A21 1.92397 0.00006 0.00000 0.00723 0.00922 1.93318 A22 1.96799 0.00007 0.00000 0.01309 0.00635 1.97434 A23 1.83901 0.00013 0.00000 -0.00507 -0.00606 1.83295 A24 1.90959 -0.00006 0.00000 -0.00127 0.00058 1.91017 A25 1.94128 -0.00010 0.00000 0.00205 0.00405 1.94533 A26 1.96810 -0.00014 0.00000 0.00438 -0.00290 1.96520 A27 1.85908 0.00014 0.00000 0.00894 0.01089 1.86998 A28 1.93377 0.00020 0.00000 -0.01332 -0.01070 1.92307 A29 1.90446 0.00015 0.00000 -0.00342 -0.00091 1.90355 A30 1.94314 -0.00020 0.00000 0.00621 0.00794 1.95108 A31 1.84921 -0.00014 0.00000 -0.00302 -0.00410 1.84510 A32 1.90705 -0.00006 0.00000 -0.00314 -0.00294 1.90411 A33 1.86144 0.00006 0.00000 0.02305 0.02159 1.88303 A34 1.56226 -0.00023 0.00000 0.02489 0.02552 1.58778 A35 1.72066 0.00033 0.00000 -0.04506 -0.04415 1.67651 A36 2.20913 0.00020 0.00000 -0.01091 -0.01113 2.19800 A37 1.87680 -0.00004 0.00000 0.00043 0.00075 1.87755 A38 2.09682 -0.00022 0.00000 0.00661 0.00650 2.10333 A39 1.87754 -0.00001 0.00000 -0.02291 -0.02363 1.85391 A40 1.59169 -0.00035 0.00000 0.01935 0.01981 1.61150 A41 1.67844 0.00038 0.00000 0.01182 0.01239 1.69083 A42 2.21573 -0.00030 0.00000 0.02240 0.02233 2.23806 A43 1.87490 0.00004 0.00000 -0.00244 -0.00242 1.87249 A44 2.08678 0.00031 0.00000 -0.02595 -0.02591 2.06087 A45 0.69121 0.00006 0.00000 0.02063 0.02102 0.71223 A46 1.87565 -0.00001 0.00000 0.00036 -0.00012 1.87553 A47 2.12575 0.00006 0.00000 0.00148 0.00170 2.12745 A48 2.28175 -0.00004 0.00000 -0.00178 -0.00155 2.28020 A49 1.87463 0.00010 0.00000 0.00067 0.00035 1.87498 A50 2.12496 -0.00005 0.00000 -0.00258 -0.00242 2.12254 A51 2.28352 -0.00005 0.00000 0.00191 0.00207 2.28559 D1 -2.97100 0.00007 0.00000 -0.00379 -0.00516 -2.97616 D2 0.62408 0.00011 0.00000 -0.05334 -0.05539 0.56869 D3 -1.13470 -0.00001 0.00000 0.01054 0.01066 -1.12404 D4 -0.07993 0.00010 0.00000 0.00340 0.00273 -0.07720 D5 -2.76803 0.00014 0.00000 -0.04615 -0.04750 -2.81553 D6 1.75637 0.00001 0.00000 0.01773 0.01856 1.77492 D7 0.02290 0.00002 0.00000 -0.02435 -0.02451 -0.00162 D8 2.89874 0.00009 0.00000 -0.04778 -0.04727 2.85146 D9 -2.86927 -0.00002 0.00000 -0.03074 -0.03160 -2.90087 D10 0.00657 0.00005 0.00000 -0.05417 -0.05436 -0.04779 D11 2.07046 0.00036 0.00000 -0.00457 -0.00290 2.06756 D12 -1.51693 0.00044 0.00000 0.05067 0.05102 -1.46591 D13 -0.65668 -0.00016 0.00000 0.18608 0.18593 -0.47075 D14 1.43183 0.00004 0.00000 0.19024 0.19023 1.62206 D15 -2.84792 0.00006 0.00000 0.18496 0.18598 -2.66194 D16 2.93074 -0.00016 0.00000 0.14474 0.14363 3.07437 D17 -1.26394 0.00004 0.00000 0.14890 0.14793 -1.11600 D18 0.73950 0.00005 0.00000 0.14361 0.14368 0.88318 D19 1.14295 0.00009 0.00000 0.12609 0.12466 1.26761 D20 -3.05172 0.00029 0.00000 0.13026 0.12896 -2.92276 D21 -1.04829 0.00030 0.00000 0.12497 0.12471 -0.92358 D22 0.93058 0.00032 0.00000 0.04271 0.04303 0.97361 D23 -3.09077 -0.00016 0.00000 0.06874 0.06866 -3.02211 D24 -0.99796 0.00014 0.00000 0.04622 0.04663 -0.95133 D25 3.04669 0.00030 0.00000 0.02161 0.02124 3.06793 D26 -0.97465 -0.00018 0.00000 0.04764 0.04687 -0.92778 D27 1.11816 0.00012 0.00000 0.02512 0.02483 1.14299 D28 -1.16881 0.00003 0.00000 0.02636 0.02772 -1.14110 D29 1.09302 -0.00044 0.00000 0.05239 0.05335 1.14637 D30 -3.09735 -0.00014 0.00000 0.02987 0.03131 -3.06604 D31 2.96262 0.00005 0.00000 0.01027 0.01087 2.97350 D32 0.08733 -0.00003 0.00000 0.03502 0.03504 0.12236 D33 -0.60724 -0.00009 0.00000 -0.01900 -0.01771 -0.62495 D34 2.80065 -0.00017 0.00000 0.00575 0.00646 2.80710 D35 1.13133 -0.00016 0.00000 0.03620 0.03652 1.16785 D36 -1.74396 -0.00024 0.00000 0.06095 0.06068 -1.68328 D37 -1.59720 0.00027 0.00000 0.15474 0.15488 -1.44232 D38 2.69009 0.00014 0.00000 0.16695 0.16614 2.85623 D39 0.50902 0.00018 0.00000 0.14896 0.14869 0.65771 D40 1.12556 0.00015 0.00000 0.12650 0.12696 1.25252 D41 -0.87034 0.00002 0.00000 0.13872 0.13822 -0.73212 D42 -3.05141 0.00006 0.00000 0.12073 0.12077 -2.93064 D43 2.90278 0.00006 0.00000 0.13221 0.13297 3.03574 D44 0.90688 -0.00007 0.00000 0.14443 0.14423 1.05111 D45 -1.27419 -0.00003 0.00000 0.12644 0.12678 -1.14741 D46 -1.03615 0.00000 0.00000 0.03533 0.03571 -1.00044 D47 3.00825 -0.00014 0.00000 0.03248 0.03206 3.04031 D48 0.90631 0.00010 0.00000 0.02509 0.02518 0.93149 D49 3.13313 0.00001 0.00000 0.03550 0.03539 -3.11467 D50 0.89434 -0.00013 0.00000 0.03265 0.03174 0.92608 D51 -1.20760 0.00010 0.00000 0.02527 0.02486 -1.18274 D52 1.07918 0.00020 0.00000 0.02158 0.02027 1.09945 D53 -1.15961 0.00006 0.00000 0.01873 0.01662 -1.14298 D54 3.02164 0.00030 0.00000 0.01135 0.00974 3.03138 D55 -1.64520 -0.00004 0.00000 0.01770 0.01855 -1.62665 D56 0.09883 -0.00001 0.00000 -0.21745 -0.21754 -0.11871 D57 -1.96326 -0.00019 0.00000 -0.22906 -0.22874 -2.19200 D58 2.28500 -0.00001 0.00000 -0.22691 -0.22780 2.05720 D59 2.18590 -0.00012 0.00000 -0.23278 -0.23325 1.95264 D60 0.12380 -0.00030 0.00000 -0.24439 -0.24445 -0.12065 D61 -1.91112 -0.00012 0.00000 -0.24224 -0.24351 -2.15463 D62 -2.07278 -0.00006 0.00000 -0.23854 -0.23794 -2.31072 D63 2.14832 -0.00024 0.00000 -0.25014 -0.24915 1.89917 D64 0.11339 -0.00006 0.00000 -0.24799 -0.24820 -0.13481 D65 -0.15859 0.00005 0.00000 -0.02367 -0.02341 -0.18200 D66 2.99160 0.00003 0.00000 -0.03007 -0.02976 2.96183 D67 0.16955 -0.00013 0.00000 0.02063 0.02043 0.18998 D68 -2.98427 0.00015 0.00000 0.02110 0.02081 -2.96346 D69 0.05958 -0.00022 0.00000 -0.04947 -0.04944 0.01014 D70 -1.78014 0.00042 0.00000 -0.06793 -0.06760 -1.84774 D71 1.84965 0.00021 0.00000 -0.04618 -0.04573 1.80392 D72 1.84280 -0.00039 0.00000 -0.00248 -0.00297 1.83983 D73 0.00308 0.00025 0.00000 -0.02094 -0.02112 -0.01804 D74 -2.65032 0.00004 0.00000 0.00081 0.00074 -2.64958 D75 -1.77209 -0.00060 0.00000 -0.00853 -0.00889 -1.78098 D76 2.67137 0.00004 0.00000 -0.02699 -0.02705 2.64433 D77 0.01798 -0.00016 0.00000 -0.00524 -0.00518 0.01280 D78 -0.72299 -0.00001 0.00000 -0.03547 -0.03554 -0.75853 D79 2.94520 0.00016 0.00000 -0.02645 -0.02671 2.91850 D80 -1.84574 -0.00010 0.00000 0.01064 0.01143 -1.83431 D81 1.28621 -0.00007 0.00000 0.01784 0.01857 1.30478 D82 0.08438 0.00009 0.00000 0.01801 0.01786 0.10224 D83 -3.06686 0.00011 0.00000 0.02521 0.02499 -3.04186 D84 2.78889 0.00003 0.00000 0.00692 0.00674 2.79564 D85 -0.36234 0.00005 0.00000 0.01412 0.01388 -0.34847 D86 1.81659 0.00033 0.00000 -0.02973 -0.03019 1.78640 D87 -1.31126 0.00001 0.00000 -0.03021 -0.03057 -1.34183 D88 -0.11416 0.00019 0.00000 -0.00900 -0.00888 -0.12305 D89 3.04117 -0.00013 0.00000 -0.00948 -0.00926 3.03191 D90 -2.81024 0.00019 0.00000 -0.00451 -0.00472 -2.81496 D91 0.34510 -0.00012 0.00000 -0.00499 -0.00510 0.34000 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.360265 0.001800 NO RMS Displacement 0.075611 0.001200 NO Predicted change in Energy=-3.338038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294277 1.596500 0.290854 2 6 0 -1.000861 1.403572 -0.172331 3 6 0 0.777730 -0.675069 -0.299959 4 6 0 1.202587 0.538882 0.225854 5 1 0 0.654388 2.603595 0.482773 6 1 0 -1.640763 2.276091 -0.258458 7 1 0 1.510560 -1.452032 -0.501396 8 1 0 2.264753 0.744650 0.323940 9 6 0 -0.639168 -1.121914 -0.031019 10 1 0 -0.637257 -1.589150 0.963028 11 1 0 -0.931654 -1.922040 -0.720363 12 6 0 -1.666186 0.052483 -0.050961 13 1 0 -2.229415 0.052549 0.891870 14 1 0 -2.412365 -0.073586 -0.842162 15 8 0 1.677962 1.953533 -2.568551 16 6 0 0.459963 -0.014137 -2.421926 17 6 0 -0.452472 1.041706 -2.409990 18 1 0 0.251081 -1.028282 -2.725911 19 1 0 -1.496157 1.031479 -2.710177 20 6 0 1.807906 0.562895 -2.609070 21 8 0 2.872664 0.029005 -2.769965 22 6 0 0.316142 2.288639 -2.607732 23 8 0 -0.049265 3.422542 -2.765804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388936 0.000000 3 C 2.396416 2.738691 0.000000 4 C 1.395639 2.400297 1.389482 0.000000 5 H 1.086625 2.146873 3.373057 2.151643 0.000000 6 H 2.123197 1.085441 3.815780 3.367060 2.434009 7 H 3.376470 3.817067 1.086871 2.141840 4.260250 8 H 2.146979 3.368189 2.148508 1.086350 2.464585 9 C 2.892178 2.555166 1.509834 2.493249 3.977019 10 H 3.386434 3.221433 2.105438 2.908087 4.413400 11 H 3.860776 3.371176 2.157237 3.392116 4.944131 12 C 2.518777 1.510904 2.562042 2.922853 3.489714 13 H 3.018944 2.113559 3.315540 3.529694 3.871888 14 H 3.376214 2.150119 3.291273 3.818855 4.281089 15 O 3.196601 3.635990 3.586988 3.167953 3.283422 16 C 3.159237 3.033906 2.245117 2.805006 3.915047 17 C 2.856569 2.332123 2.985456 3.152734 3.468820 18 H 3.999027 3.741931 2.507462 3.474808 4.863007 19 H 3.539927 2.612362 3.727200 4.018227 4.158283 20 C 3.430593 3.812297 2.815282 2.898928 3.880019 21 O 4.298108 4.862236 3.314423 3.467574 4.704207 22 C 2.980156 2.906720 3.784501 3.446251 3.124872 23 O 3.577095 3.421678 4.853322 4.339660 3.423310 6 7 8 9 10 6 H 0.000000 7 H 4.887613 0.000000 8 H 4.235275 2.464832 0.000000 9 C 3.549840 2.225211 3.470275 0.000000 10 H 4.176020 2.603163 3.778454 1.098381 0.000000 11 H 4.282581 2.496651 4.291715 1.095876 1.741060 12 C 2.233413 3.543752 4.008981 1.560248 2.186739 13 H 2.571752 4.265252 4.582477 2.181737 2.288057 14 H 2.541075 4.171999 4.889247 2.213859 2.950704 15 O 4.056416 3.987358 3.189393 4.611566 5.512068 16 C 3.786659 2.619108 3.372358 2.855117 3.891332 17 C 2.750424 3.703371 3.865996 3.221120 4.281682 18 H 4.537210 2.591200 4.061989 2.839675 3.835621 19 H 2.753342 4.481839 4.840721 3.542516 4.593238 20 C 4.511511 2.930978 2.973935 3.933586 4.834253 21 O 5.632769 3.032359 3.233258 4.599936 5.373380 22 C 3.057567 4.455996 3.843915 4.379947 5.356915 23 O 3.183394 5.596613 4.698117 5.336583 6.274311 11 12 13 14 15 11 H 0.000000 12 C 2.210515 0.000000 13 H 2.860504 1.098252 0.000000 14 H 2.371524 1.094840 1.748213 0.000000 15 O 5.024537 4.597345 5.554805 4.880616 0.000000 16 C 2.910672 3.185345 4.268307 3.278637 2.318781 17 C 3.445033 2.831375 3.877917 2.746478 2.322783 18 H 2.493970 3.464004 4.517676 3.399103 3.309377 19 H 3.605731 2.838798 3.804039 2.355862 3.308364 20 C 4.152988 4.344394 5.368147 4.619282 1.397284 21 O 4.741338 5.291002 6.280192 5.626587 2.274135 22 C 4.780060 3.932822 4.871054 4.017722 1.402992 23 O 5.790251 4.619752 5.430330 4.637623 2.276008 16 17 18 19 20 16 C 0.000000 17 C 1.395524 0.000000 18 H 1.079133 2.208992 0.000000 19 H 2.236696 1.086045 2.701056 0.000000 20 C 1.478154 2.319095 2.229171 3.338656 0.000000 21 O 2.438056 3.494521 2.827101 4.482759 1.201930 22 C 2.314732 1.478076 3.319663 2.208024 2.281130 23 O 3.491179 2.440811 4.461125 2.795313 3.413390 21 22 23 21 O 0.000000 22 C 3.415856 0.000000 23 O 4.478146 1.201768 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906469 -0.670979 1.465219 2 6 0 1.329598 -1.375770 0.345677 3 6 0 1.291428 1.361147 0.254812 4 6 0 0.885274 0.723791 1.420778 5 1 0 0.389786 -1.191365 2.267085 6 1 0 1.190194 -2.452222 0.345111 7 1 0 1.131526 2.431194 0.151284 8 1 0 0.313320 1.269942 2.165590 9 6 0 2.422437 0.756523 -0.541962 10 1 0 3.354598 1.094945 -0.069745 11 1 0 2.449880 1.173020 -1.555235 12 6 0 2.389158 -0.803175 -0.566627 13 1 0 3.357460 -1.188187 -0.219763 14 1 0 2.262565 -1.190935 -1.582645 15 8 0 -2.029734 0.014189 0.403372 16 6 0 -0.380153 0.683928 -1.082253 17 6 0 -0.394195 -0.711518 -1.077736 18 1 0 -0.018655 1.311056 -1.882602 19 1 0 -0.068341 -1.389457 -1.861134 20 6 0 -1.477502 1.144180 -0.205365 21 8 0 -1.892358 2.250613 0.014493 22 6 0 -1.513314 -1.136662 -0.210826 23 8 0 -1.967600 -2.226899 0.011104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269544 0.8553434 0.6509911 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.9727116711 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= 215 RedAO= T EigKep= 8.15D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004540 0.001251 0.003412 Ang= -0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.682325443 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005133329 0.004341472 0.002063494 2 6 0.004052452 0.000870914 0.000479486 3 6 0.000756764 0.000497390 0.001430100 4 6 0.007020027 -0.003200877 -0.001423352 5 1 -0.000085192 0.000077192 -0.000026405 6 1 -0.002708087 -0.000347100 -0.002128626 7 1 0.000305264 -0.000114387 0.000332179 8 1 0.000409734 -0.000658206 0.001549750 9 6 -0.003030944 -0.002500852 -0.001290035 10 1 -0.000267669 0.000733611 0.000397804 11 1 -0.000476625 0.001216687 -0.000980881 12 6 -0.000051601 -0.000707018 0.001305069 13 1 -0.000332306 -0.000322512 -0.000130595 14 1 -0.000135736 -0.000987828 0.000335566 15 8 0.000353877 -0.000204922 -0.001254260 16 6 -0.006237998 0.002548769 0.000686467 17 6 0.001524975 0.003809083 -0.005350327 18 1 0.000351324 -0.002502553 0.000053602 19 1 0.002085762 -0.003076964 0.003402323 20 6 0.001223937 0.000916968 -0.002301388 21 8 0.000272789 -0.000375544 0.000517371 22 6 0.000151610 -0.000052995 0.002650525 23 8 -0.000049027 0.000039671 -0.000317868 ------------------------------------------------------------------- Cartesian Forces: Max 0.007020027 RMS 0.002122105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006262246 RMS 0.000922210 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 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 --- -0.02710 0.00140 0.00329 0.01172 0.01205 Eigenvalues --- 0.01402 0.01490 0.01651 0.01855 0.02095 Eigenvalues --- 0.02432 0.02637 0.02922 0.03078 0.03392 Eigenvalues --- 0.03466 0.03946 0.04188 0.04321 0.04562 Eigenvalues --- 0.04771 0.05300 0.05606 0.06341 0.08190 Eigenvalues --- 0.08378 0.08665 0.08827 0.09294 0.11162 Eigenvalues --- 0.11224 0.11427 0.11919 0.13428 0.14761 Eigenvalues --- 0.15203 0.17963 0.18981 0.21826 0.22967 Eigenvalues --- 0.24630 0.24942 0.25582 0.27320 0.28521 Eigenvalues --- 0.29343 0.30261 0.31494 0.31749 0.32912 Eigenvalues --- 0.33026 0.33226 0.34187 0.35872 0.35887 Eigenvalues --- 0.36024 0.36730 0.46161 0.48851 0.52858 Eigenvalues --- 0.57916 0.93166 0.941971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D74 R2 1 0.58781 0.44639 -0.19943 -0.15227 0.14878 D33 D39 D72 D2 D37 1 0.13974 -0.12665 -0.12287 -0.12285 -0.12048 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04912 -0.07071 0.00231 -0.02710 2 R2 -0.03504 0.14878 0.00079 0.00140 3 R3 -0.00020 -0.00021 -0.00123 0.00329 4 R4 0.00325 0.00000 0.00018 0.01172 5 R5 0.02485 -0.01478 -0.00047 0.01205 6 R6 -0.40306 0.44639 -0.00070 0.01402 7 R7 0.05648 -0.07878 0.00028 0.01490 8 R8 0.00253 -0.00037 -0.00055 0.01651 9 R9 0.01688 -0.01711 0.00018 0.01855 10 R10 -0.45792 0.58781 -0.00080 0.02095 11 R11 -0.00009 0.00107 -0.00136 0.02432 12 R12 -0.07546 0.11351 0.00136 0.02637 13 R13 -0.00188 0.00086 -0.00008 0.02922 14 R14 0.00029 0.00009 0.00061 0.03078 15 R15 0.00119 0.01467 0.00014 0.03392 16 R16 -0.00182 0.00012 -0.00144 0.03466 17 R17 0.00072 0.00218 -0.00126 0.03946 18 R18 0.00552 0.00953 -0.00340 0.04188 19 R19 0.00258 -0.00544 -0.00070 0.04321 20 R20 0.06128 -0.08179 0.00099 0.04562 21 R21 0.01085 -0.00209 -0.00076 0.04771 22 R22 0.01695 -0.01575 -0.00043 0.05300 23 R23 0.00451 -0.00504 0.00018 0.05606 24 R24 0.01428 0.00692 0.00009 0.06341 25 R25 -0.00180 0.00155 -0.00045 0.08190 26 R26 -0.00174 0.00096 -0.00014 0.08378 27 A1 -0.01521 0.01553 -0.00098 0.08665 28 A2 0.00677 0.00660 -0.00043 0.08827 29 A3 0.01929 -0.02082 -0.00056 0.09294 30 A4 0.00195 0.03158 -0.00070 0.11162 31 A5 -0.03988 0.02591 0.00128 0.11224 32 A6 0.03104 -0.07615 -0.00081 0.11427 33 A7 -0.01722 -0.01573 -0.00029 0.11919 34 A8 0.06825 -0.03079 -0.00001 0.13428 35 A9 0.03818 0.00201 -0.00297 0.14761 36 A10 -0.00531 0.01717 -0.00191 0.15203 37 A11 -0.03656 0.03424 -0.00016 0.17963 38 A12 0.05674 -0.10039 -0.00199 0.18981 39 A13 -0.01346 0.01802 0.00033 0.21826 40 A14 0.02893 -0.01840 0.00367 0.22967 41 A15 0.03767 -0.03543 0.00541 0.24630 42 A16 -0.00549 0.00981 -0.00060 0.24942 43 A17 0.01630 -0.01324 0.00342 0.25582 44 A18 0.00475 0.00988 -0.00352 0.27320 45 A19 -0.04927 0.04865 0.00124 0.28521 46 A20 0.00876 -0.01732 -0.00085 0.29343 47 A21 -0.00424 -0.00714 -0.00110 0.30261 48 A22 -0.01406 0.03460 -0.00004 0.31494 49 A23 0.00829 0.00096 -0.00005 0.31749 50 A24 0.00541 -0.01223 0.00013 0.32912 51 A25 -0.00174 -0.00240 -0.00141 0.33026 52 A26 -0.00311 0.01645 0.00153 0.33226 53 A27 0.00438 -0.00788 -0.00188 0.34187 54 A28 -0.00549 -0.00518 0.00028 0.35872 55 A29 0.00299 -0.00442 0.00016 0.35887 56 A30 -0.00460 0.00261 -0.00008 0.36024 57 A31 0.00704 -0.00337 -0.00265 0.36730 58 A32 0.01672 -0.00895 -0.00156 0.46161 59 A33 0.00079 -0.01150 0.00130 0.48851 60 A34 0.08751 -0.07790 -0.00042 0.52858 61 A35 0.04841 -0.03368 -0.00087 0.57916 62 A36 -0.03741 0.01417 0.00028 0.93166 63 A37 -0.01267 0.01218 0.00042 0.94197 64 A38 -0.01757 0.03642 0.000001000.00000 65 A39 0.03728 -0.00865 0.000001000.00000 66 A40 0.05712 -0.06719 0.000001000.00000 67 A41 0.04885 -0.02868 0.000001000.00000 68 A42 -0.05244 0.01858 0.000001000.00000 69 A43 -0.00174 0.01567 0.000001000.00000 70 A44 -0.01723 0.01996 0.000001000.00000 71 A45 -0.01924 0.07123 0.000001000.00000 72 A46 0.00625 0.00101 0.000001000.00000 73 A47 0.00005 -0.00325 0.000001000.00000 74 A48 -0.00629 0.00227 0.000001000.00000 75 A49 0.00184 -0.00643 0.000001000.00000 76 A50 0.00335 0.00588 0.000001000.00000 77 A51 -0.00520 0.00078 0.000001000.00000 78 D1 -0.03596 -0.01262 0.000001000.00000 79 D2 0.11807 -0.12285 0.000001000.00000 80 D3 0.06203 -0.08390 0.000001000.00000 81 D4 0.01694 -0.00949 0.000001000.00000 82 D5 0.17096 -0.11972 0.000001000.00000 83 D6 0.11493 -0.08077 0.000001000.00000 84 D7 -0.00111 -0.00901 0.000001000.00000 85 D8 0.05903 0.01723 0.000001000.00000 86 D9 -0.05218 -0.01600 0.000001000.00000 87 D10 0.00796 0.01024 0.000001000.00000 88 D11 0.12232 -0.07549 0.000001000.00000 89 D12 -0.03285 0.04101 0.000001000.00000 90 D13 -0.12573 0.11210 0.000001000.00000 91 D14 -0.12100 0.11124 0.000001000.00000 92 D15 -0.11309 0.10035 0.000001000.00000 93 D16 0.02411 -0.00881 0.000001000.00000 94 D17 0.02884 -0.00967 0.000001000.00000 95 D18 0.03675 -0.02057 0.000001000.00000 96 D19 -0.07199 0.02793 0.000001000.00000 97 D20 -0.06727 0.02707 0.000001000.00000 98 D21 -0.05935 0.01617 0.000001000.00000 99 D22 0.00231 0.04498 0.000001000.00000 100 D23 -0.01911 0.03418 0.000001000.00000 101 D24 -0.02196 0.04046 0.000001000.00000 102 D25 0.03060 0.04815 0.000001000.00000 103 D26 0.00918 0.03736 0.000001000.00000 104 D27 0.00633 0.04363 0.000001000.00000 105 D28 0.03249 0.02774 0.000001000.00000 106 D29 0.01107 0.01694 0.000001000.00000 107 D30 0.00822 0.02322 0.000001000.00000 108 D31 0.03336 -0.02989 0.000001000.00000 109 D32 -0.02912 -0.05240 0.000001000.00000 110 D33 -0.10161 0.13974 0.000001000.00000 111 D34 -0.16409 0.11723 0.000001000.00000 112 D35 -0.03392 0.04826 0.000001000.00000 113 D36 -0.09641 0.02575 0.000001000.00000 114 D37 0.07575 -0.12048 0.000001000.00000 115 D38 0.06329 -0.10866 0.000001000.00000 116 D39 0.07996 -0.12665 0.000001000.00000 117 D40 -0.05393 0.04505 0.000001000.00000 118 D41 -0.06638 0.05687 0.000001000.00000 119 D42 -0.04972 0.03888 0.000001000.00000 120 D43 -0.00328 0.00877 0.000001000.00000 121 D44 -0.01573 0.02059 0.000001000.00000 122 D45 0.00093 0.00260 0.000001000.00000 123 D46 0.03335 -0.01402 0.000001000.00000 124 D47 0.03653 0.00695 0.000001000.00000 125 D48 0.03853 -0.01658 0.000001000.00000 126 D49 0.01793 -0.00300 0.000001000.00000 127 D50 0.02112 0.01796 0.000001000.00000 128 D51 0.02312 -0.00557 0.000001000.00000 129 D52 0.01748 -0.00997 0.000001000.00000 130 D53 0.02066 0.01100 0.000001000.00000 131 D54 0.02266 -0.01253 0.000001000.00000 132 D55 0.20364 -0.09289 0.000001000.00000 133 D56 0.02566 0.00736 0.000001000.00000 134 D57 0.02014 0.00990 0.000001000.00000 135 D58 0.01234 0.01524 0.000001000.00000 136 D59 0.03144 -0.00077 0.000001000.00000 137 D60 0.02591 0.00177 0.000001000.00000 138 D61 0.01812 0.00711 0.000001000.00000 139 D62 0.04384 -0.00841 0.000001000.00000 140 D63 0.03832 -0.00588 0.000001000.00000 141 D64 0.03053 -0.00054 0.000001000.00000 142 D65 0.04670 0.06003 0.000001000.00000 143 D66 0.04429 0.04677 0.000001000.00000 144 D67 -0.04703 -0.06642 0.000001000.00000 145 D68 -0.04766 -0.04881 0.000001000.00000 146 D69 -0.01812 -0.01615 0.000001000.00000 147 D70 -0.10274 0.07456 0.000001000.00000 148 D71 0.04983 -0.04555 0.000001000.00000 149 D72 0.08033 -0.12287 0.000001000.00000 150 D73 -0.00428 -0.03216 0.000001000.00000 151 D74 0.14828 -0.15227 0.000001000.00000 152 D75 -0.06772 0.02136 0.000001000.00000 153 D76 -0.15234 0.11206 0.000001000.00000 154 D77 0.00023 -0.00804 0.000001000.00000 155 D78 0.07839 -0.04522 0.000001000.00000 156 D79 0.24366 -0.19943 0.000001000.00000 157 D80 -0.04624 -0.00806 0.000001000.00000 158 D81 -0.04353 0.00678 0.000001000.00000 159 D82 -0.02998 -0.03035 0.000001000.00000 160 D83 -0.02727 -0.01552 0.000001000.00000 161 D84 -0.17504 0.09773 0.000001000.00000 162 D85 -0.17233 0.11256 0.000001000.00000 163 D86 0.08729 0.02700 0.000001000.00000 164 D87 0.08791 0.00710 0.000001000.00000 165 D88 0.02948 0.04326 0.000001000.00000 166 D89 0.03010 0.02335 0.000001000.00000 167 D90 0.17662 -0.06229 0.000001000.00000 168 D91 0.17724 -0.08219 0.000001000.00000 RFO step: Lambda0=1.950142788D-04 Lambda=-1.64962063D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02788795 RMS(Int)= 0.00057176 Iteration 2 RMS(Cart)= 0.00061529 RMS(Int)= 0.00021971 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00021971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62471 0.00037 0.00000 0.01125 0.01124 2.63594 R2 2.63738 0.00626 0.00000 0.01427 0.01437 2.65175 R3 2.05342 0.00004 0.00000 0.00004 0.00004 2.05346 R4 2.05119 0.00129 0.00000 0.00686 0.00700 2.05819 R5 2.85519 0.00165 0.00000 0.01021 0.01010 2.86530 R6 4.40707 0.00031 0.00000 -0.11106 -0.11092 4.29615 R7 2.62574 0.00105 0.00000 0.00709 0.00720 2.63294 R8 2.05389 0.00023 0.00000 0.00116 0.00116 2.05505 R9 2.85317 0.00278 0.00000 0.01021 0.01033 2.86351 R10 4.24266 0.00218 0.00000 -0.00188 -0.00187 4.24078 R11 2.05290 0.00042 0.00000 0.00107 0.00107 2.05397 R12 8.57409 0.00019 0.00000 -0.07603 -0.07628 8.49781 R13 2.07564 0.00005 0.00000 -0.00047 -0.00047 2.07517 R14 2.07091 -0.00015 0.00000 -0.00142 -0.00142 2.06949 R15 2.94844 -0.00158 0.00000 -0.00616 -0.00616 2.94228 R16 2.07540 0.00006 0.00000 -0.00051 -0.00051 2.07489 R17 2.06895 -0.00004 0.00000 0.00099 0.00099 2.06994 R18 2.64048 -0.00017 0.00000 0.00290 0.00293 2.64342 R19 2.65127 0.00027 0.00000 -0.00370 -0.00366 2.64761 R20 2.63716 -0.00186 0.00000 -0.00008 -0.00007 2.63709 R21 2.03927 0.00172 0.00000 0.00703 0.00725 2.04652 R22 2.79331 0.00174 0.00000 0.00492 0.00491 2.79821 R23 2.05233 -0.00291 0.00000 -0.00863 -0.00863 2.04370 R24 2.79316 0.00005 0.00000 0.00137 0.00136 2.79452 R25 2.27132 0.00034 0.00000 -0.00019 -0.00019 2.27113 R26 2.27101 0.00009 0.00000 -0.00009 -0.00009 2.27092 A1 2.07839 -0.00021 0.00000 -0.00787 -0.00811 2.07028 A2 2.09054 0.00005 0.00000 0.00326 0.00326 2.09380 A3 2.08849 0.00011 0.00000 0.00115 0.00131 2.08981 A4 2.05389 0.00012 0.00000 0.02589 0.02603 2.07992 A5 2.10370 0.00050 0.00000 -0.01567 -0.01652 2.08717 A6 1.69336 0.00087 0.00000 0.02701 0.02742 1.72079 A7 2.05509 -0.00055 0.00000 -0.02024 -0.01993 2.03516 A8 1.75913 -0.00066 0.00000 -0.02697 -0.02697 1.73216 A9 1.61268 -0.00039 0.00000 0.02274 0.02260 1.63527 A10 2.08120 -0.00076 0.00000 -0.00681 -0.00683 2.07436 A11 2.06929 0.00088 0.00000 0.01405 0.01383 2.08312 A12 1.71504 0.00097 0.00000 0.00664 0.00691 1.72195 A13 2.04227 -0.00013 0.00000 -0.00393 -0.00372 2.03855 A14 1.70188 0.00058 0.00000 0.01007 0.00997 1.71185 A15 1.69376 -0.00155 0.00000 -0.02443 -0.02450 1.66926 A16 2.07224 -0.00205 0.00000 -0.00553 -0.00575 2.06649 A17 2.08127 0.00129 0.00000 0.00957 0.00951 2.09078 A18 2.09279 0.00082 0.00000 0.00366 0.00360 2.09640 A19 0.66311 0.00063 0.00000 0.01778 0.01778 0.68089 A20 1.86029 -0.00015 0.00000 0.00426 0.00455 1.86484 A21 1.93318 0.00035 0.00000 -0.00099 -0.00081 1.93237 A22 1.97434 0.00040 0.00000 -0.00456 -0.00541 1.96893 A23 1.83295 0.00067 0.00000 0.01149 0.01135 1.84430 A24 1.91017 -0.00037 0.00000 -0.00493 -0.00467 1.90550 A25 1.94533 -0.00086 0.00000 -0.00377 -0.00354 1.94180 A26 1.96520 0.00025 0.00000 0.00570 0.00462 1.96982 A27 1.86998 0.00037 0.00000 -0.00043 -0.00021 1.86977 A28 1.92307 0.00036 0.00000 0.00143 0.00187 1.92494 A29 1.90355 0.00025 0.00000 0.00361 0.00406 1.90760 A30 1.95108 -0.00103 0.00000 -0.00992 -0.00974 1.94134 A31 1.84510 -0.00016 0.00000 -0.00033 -0.00049 1.84461 A32 1.90411 -0.00033 0.00000 0.00388 0.00382 1.90793 A33 1.88303 0.00038 0.00000 -0.01128 -0.01132 1.87172 A34 1.58778 -0.00097 0.00000 -0.01892 -0.01867 1.56910 A35 1.67651 0.00078 0.00000 0.01339 0.01340 1.68991 A36 2.19800 0.00075 0.00000 0.02258 0.02247 2.22046 A37 1.87755 -0.00015 0.00000 -0.00204 -0.00203 1.87551 A38 2.10333 -0.00066 0.00000 -0.01213 -0.01217 2.09116 A39 1.85391 0.00033 0.00000 0.01768 0.01751 1.87143 A40 1.61150 -0.00127 0.00000 -0.00623 -0.00607 1.60543 A41 1.69083 0.00056 0.00000 -0.00098 -0.00096 1.68986 A42 2.23806 -0.00137 0.00000 -0.03625 -0.03618 2.20188 A43 1.87249 0.00049 0.00000 0.00336 0.00333 1.87582 A44 2.06087 0.00124 0.00000 0.02984 0.02986 2.09074 A45 0.71223 0.00018 0.00000 -0.00585 -0.00610 0.70613 A46 1.87553 -0.00010 0.00000 -0.00031 -0.00042 1.87511 A47 2.12745 0.00032 0.00000 -0.00111 -0.00109 2.12636 A48 2.28020 -0.00022 0.00000 0.00140 0.00142 2.28163 A49 1.87498 0.00018 0.00000 -0.00013 -0.00024 1.87475 A50 2.12254 -0.00006 0.00000 0.00173 0.00178 2.12431 A51 2.28559 -0.00011 0.00000 -0.00154 -0.00149 2.28410 D1 -2.97616 0.00052 0.00000 0.01941 0.01858 -2.95758 D2 0.56869 0.00046 0.00000 0.05113 0.05062 0.61931 D3 -1.12404 0.00030 0.00000 0.01098 0.01111 -1.11292 D4 -0.07720 0.00030 0.00000 0.00353 0.00292 -0.07427 D5 -2.81553 0.00024 0.00000 0.03525 0.03496 -2.78057 D6 1.77492 0.00008 0.00000 -0.00490 -0.00454 1.77038 D7 -0.00162 -0.00007 0.00000 -0.01386 -0.01405 -0.01567 D8 2.85146 0.00029 0.00000 0.01613 0.01623 2.86770 D9 -2.90087 0.00016 0.00000 0.00170 0.00129 -2.89958 D10 -0.04779 0.00051 0.00000 0.03169 0.03158 -0.01621 D11 2.06756 0.00151 0.00000 0.03570 0.03580 2.10336 D12 -1.46591 0.00181 0.00000 0.00555 0.00508 -1.46083 D13 -0.47075 -0.00099 0.00000 -0.08602 -0.08600 -0.55675 D14 1.62206 -0.00030 0.00000 -0.07845 -0.07834 1.54372 D15 -2.66194 -0.00010 0.00000 -0.07834 -0.07808 -2.74003 D16 3.07437 -0.00121 0.00000 -0.06462 -0.06509 3.00927 D17 -1.11600 -0.00051 0.00000 -0.05705 -0.05743 -1.17344 D18 0.88318 -0.00032 0.00000 -0.05694 -0.05718 0.82600 D19 1.26761 -0.00015 0.00000 -0.04290 -0.04317 1.22444 D20 -2.92276 0.00055 0.00000 -0.03533 -0.03551 -2.95827 D21 -0.92358 0.00074 0.00000 -0.03522 -0.03525 -0.95883 D22 0.97361 0.00098 0.00000 -0.00378 -0.00359 0.97002 D23 -3.02211 -0.00094 0.00000 -0.04033 -0.04021 -3.06232 D24 -0.95133 0.00018 0.00000 -0.01119 -0.01102 -0.96235 D25 3.06793 0.00120 0.00000 0.02443 0.02447 3.09240 D26 -0.92778 -0.00072 0.00000 -0.01212 -0.01215 -0.93994 D27 1.14299 0.00040 0.00000 0.01702 0.01703 1.16003 D28 -1.14110 0.00043 0.00000 0.00495 0.00498 -1.13612 D29 1.14637 -0.00149 0.00000 -0.03160 -0.03164 1.11473 D30 -3.06604 -0.00037 0.00000 -0.00246 -0.00246 -3.06849 D31 2.97350 0.00017 0.00000 -0.00001 0.00017 2.97367 D32 0.12236 -0.00026 0.00000 -0.03118 -0.03121 0.09116 D33 -0.62495 0.00011 0.00000 0.00684 0.00708 -0.61787 D34 2.80710 -0.00032 0.00000 -0.02433 -0.02430 2.78280 D35 1.16785 -0.00089 0.00000 -0.01401 -0.01382 1.15404 D36 -1.68328 -0.00132 0.00000 -0.04518 -0.04520 -1.72848 D37 -1.44232 0.00061 0.00000 -0.03669 -0.03666 -1.47898 D38 2.85623 -0.00026 0.00000 -0.05205 -0.05215 2.80408 D39 0.65771 0.00029 0.00000 -0.04267 -0.04263 0.61508 D40 1.25252 0.00038 0.00000 -0.03088 -0.03083 1.22169 D41 -0.73212 -0.00049 0.00000 -0.04624 -0.04632 -0.77844 D42 -2.93064 0.00006 0.00000 -0.03686 -0.03680 -2.96744 D43 3.03574 0.00016 0.00000 -0.03366 -0.03355 3.00219 D44 1.05111 -0.00071 0.00000 -0.04901 -0.04905 1.00206 D45 -1.14741 -0.00016 0.00000 -0.03964 -0.03953 -1.18694 D46 -1.00044 -0.00041 0.00000 -0.00039 -0.00020 -1.00064 D47 3.04031 -0.00091 0.00000 -0.01374 -0.01380 3.02651 D48 0.93149 -0.00018 0.00000 -0.00009 0.00000 0.93149 D49 -3.11467 0.00001 0.00000 0.00258 0.00264 -3.11203 D50 0.92608 -0.00050 0.00000 -0.01077 -0.01096 0.91512 D51 -1.18274 0.00023 0.00000 0.00288 0.00284 -1.17990 D52 1.09945 0.00036 0.00000 0.00980 0.00975 1.10920 D53 -1.14298 -0.00015 0.00000 -0.00355 -0.00385 -1.14683 D54 3.03138 0.00058 0.00000 0.01010 0.00995 3.04133 D55 -1.62665 0.00019 0.00000 0.01296 0.01279 -1.61386 D56 -0.11871 0.00066 0.00000 0.07910 0.07901 -0.03970 D57 -2.19200 -0.00012 0.00000 0.07369 0.07364 -2.11836 D58 2.05720 0.00053 0.00000 0.07767 0.07745 2.13464 D59 1.95264 0.00047 0.00000 0.07821 0.07816 2.03080 D60 -0.12065 -0.00031 0.00000 0.07279 0.07279 -0.04786 D61 -2.15463 0.00034 0.00000 0.07678 0.07659 -2.07804 D62 -2.31072 0.00056 0.00000 0.08706 0.08713 -2.22359 D63 1.89917 -0.00022 0.00000 0.08165 0.08176 1.98093 D64 -0.13481 0.00043 0.00000 0.08563 0.08557 -0.04925 D65 -0.18200 0.00015 0.00000 0.02150 0.02153 -0.16047 D66 2.96183 0.00049 0.00000 0.03207 0.03206 2.99389 D67 0.18998 -0.00053 0.00000 -0.02209 -0.02210 0.16789 D68 -2.96346 0.00033 0.00000 -0.01720 -0.01724 -2.98070 D69 0.01014 -0.00065 0.00000 0.00201 0.00195 0.01209 D70 -1.84774 0.00153 0.00000 0.01400 0.01412 -1.83361 D71 1.80392 0.00029 0.00000 0.00897 0.00899 1.81291 D72 1.83983 -0.00123 0.00000 -0.02093 -0.02123 1.81860 D73 -0.01804 0.00095 0.00000 -0.00894 -0.00906 -0.02710 D74 -2.64958 -0.00030 0.00000 -0.01397 -0.01419 -2.66377 D75 -1.78098 -0.00161 0.00000 -0.00773 -0.00778 -1.78876 D76 2.64433 0.00057 0.00000 0.00425 0.00439 2.64872 D77 0.01280 -0.00068 0.00000 -0.00078 -0.00074 0.01205 D78 -0.75853 0.00024 0.00000 0.02821 0.02851 -0.73003 D79 2.91850 0.00047 0.00000 0.00929 0.00951 2.92800 D80 -1.83431 -0.00027 0.00000 -0.00538 -0.00533 -1.83963 D81 1.30478 -0.00065 0.00000 -0.01722 -0.01713 1.28765 D82 0.10224 0.00040 0.00000 -0.01289 -0.01290 0.08934 D83 -3.04186 0.00002 0.00000 -0.02473 -0.02470 -3.06656 D84 2.79564 0.00050 0.00000 0.01062 0.01045 2.80609 D85 -0.34847 0.00012 0.00000 -0.00122 -0.00135 -0.34982 D86 1.78640 0.00142 0.00000 0.03326 0.03311 1.81951 D87 -1.34183 0.00045 0.00000 0.02772 0.02761 -1.31422 D88 -0.12305 0.00074 0.00000 0.01385 0.01383 -0.10921 D89 3.03191 -0.00023 0.00000 0.00830 0.00833 3.04024 D90 -2.81496 0.00050 0.00000 0.03097 0.03097 -2.78399 D91 0.34000 -0.00047 0.00000 0.02543 0.02547 0.36547 Item Value Threshold Converged? Maximum Force 0.006262 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.144710 0.001800 NO RMS Displacement 0.027913 0.001200 NO Predicted change in Energy=-8.522845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298677 1.607649 0.291034 2 6 0 -0.988416 1.410857 -0.209323 3 6 0 0.780520 -0.672282 -0.292055 4 6 0 1.209927 0.541766 0.239887 5 1 0 0.657656 2.614858 0.484576 6 1 0 -1.646196 2.269789 -0.335035 7 1 0 1.515303 -1.451098 -0.482220 8 1 0 2.271103 0.731330 0.379003 9 6 0 -0.647199 -1.122552 -0.057492 10 1 0 -0.665879 -1.626107 0.918201 11 1 0 -0.938439 -1.883829 -0.788887 12 6 0 -1.658567 0.061125 -0.041595 13 1 0 -2.182457 0.077837 0.923199 14 1 0 -2.437914 -0.072839 -0.799547 15 8 0 1.669159 1.956322 -2.598681 16 6 0 0.459277 -0.016692 -2.414107 17 6 0 -0.453032 1.038941 -2.387284 18 1 0 0.265289 -1.043103 -2.699903 19 1 0 -1.494645 0.989553 -2.673989 20 6 0 1.804942 0.564330 -2.624397 21 8 0 2.872165 0.034338 -2.781050 22 6 0 0.308239 2.289264 -2.597019 23 8 0 -0.065062 3.422452 -2.740771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394882 0.000000 3 C 2.402134 2.734127 0.000000 4 C 1.403245 2.406205 1.393293 0.000000 5 H 1.086644 2.154221 3.379873 2.159302 0.000000 6 H 2.147773 1.089147 3.813998 3.387335 2.469529 7 H 3.381424 3.812331 1.087485 2.141541 4.266409 8 H 2.160124 3.381176 2.154596 1.086914 2.482344 9 C 2.910352 2.560790 1.515303 2.511435 3.995587 10 H 3.432329 3.255532 2.113426 2.945918 4.463805 11 H 3.858381 3.345646 2.160904 3.399612 4.940385 12 C 2.516582 1.516249 2.559250 2.922073 3.487592 13 H 2.982614 2.117849 3.289187 3.491478 3.833420 14 H 3.391510 2.156563 3.312884 3.842514 4.295957 15 O 3.217179 3.615144 3.608290 3.204579 3.311084 16 C 3.159440 2.999130 2.244125 2.814078 3.920047 17 C 2.839345 2.273427 2.973200 3.148752 3.459006 18 H 3.996661 3.714389 2.490121 3.470809 4.865751 19 H 3.519859 2.551146 3.689401 4.000737 4.153378 20 C 3.443412 3.788409 2.831691 2.925521 3.897005 21 O 4.305327 4.838665 3.327069 3.485194 4.714599 22 C 2.967413 2.855522 3.782415 3.451786 3.118386 23 O 3.552134 3.362637 4.845417 4.336850 3.402557 6 7 8 9 10 6 H 0.000000 7 H 4.884848 0.000000 8 H 4.268717 2.464940 0.000000 9 C 3.547254 2.228171 3.484809 0.000000 10 H 4.208281 2.597953 3.804485 1.098131 0.000000 11 H 4.237858 2.510408 4.301649 1.095126 1.747815 12 C 2.228106 3.543222 4.008539 1.556988 2.180227 13 H 2.583677 4.241023 4.534027 2.181676 2.281109 14 H 2.516048 4.198597 4.920418 2.204361 2.916060 15 O 4.026652 4.014173 3.275597 4.615476 5.536664 16 C 3.739459 2.627717 3.412288 2.828577 3.867876 17 C 2.674014 3.701878 3.894596 3.183973 4.251354 18 H 4.496846 2.578200 4.080633 2.796655 3.781222 19 H 2.670707 4.452013 4.854719 3.467739 4.520217 20 C 4.478853 2.955464 3.043946 3.930340 4.842827 21 O 5.603197 3.054868 3.291353 4.598052 5.381384 22 C 2.989443 4.463148 3.890591 4.359192 5.351243 23 O 3.100997 5.599115 4.736326 5.309984 6.263944 11 12 13 14 15 11 H 0.000000 12 C 2.204513 0.000000 13 H 2.885646 1.097984 0.000000 14 H 2.351217 1.095363 1.748090 0.000000 15 O 4.982136 4.604804 5.546827 4.921628 0.000000 16 C 2.842736 3.181215 4.257382 3.317178 2.321781 17 C 3.366463 2.812774 3.856674 2.774296 2.321631 18 H 2.409930 3.462245 4.513849 3.443845 3.313253 19 H 3.481279 2.796131 3.774133 2.352014 3.309073 20 C 4.109589 4.349711 5.359242 4.662392 1.398835 21 O 4.708374 5.294608 6.266783 5.668755 2.274754 22 C 4.715745 3.919582 4.846227 4.043735 1.401055 23 O 5.720949 4.596012 5.393931 4.649284 2.275356 16 17 18 19 20 16 C 0.000000 17 C 1.395488 0.000000 18 H 1.082973 2.224549 0.000000 19 H 2.213115 1.081479 2.688816 0.000000 20 C 1.480751 2.319467 2.227123 3.327244 0.000000 21 O 2.441164 3.495885 2.821926 4.471345 1.201830 22 C 2.318125 1.478794 3.334231 2.223862 2.283915 23 O 3.494188 2.440614 4.477943 2.822616 3.417502 21 22 23 21 O 0.000000 22 C 3.419397 0.000000 23 O 4.484221 1.201720 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901470 -0.677988 1.471371 2 6 0 1.297082 -1.369091 0.326137 3 6 0 1.293375 1.364441 0.269229 4 6 0 0.890065 0.724849 1.439498 5 1 0 0.387204 -1.203140 2.271709 6 1 0 1.146682 -2.446726 0.277903 7 1 0 1.139536 2.437089 0.177675 8 1 0 0.354484 1.278134 2.206578 9 6 0 2.408136 0.760797 -0.560870 10 1 0 3.353859 1.113214 -0.128086 11 1 0 2.386149 1.153300 -1.583005 12 6 0 2.391071 -0.796080 -0.553555 13 1 0 3.347735 -1.167616 -0.163267 14 1 0 2.310164 -1.196652 -1.569831 15 8 0 -2.046775 0.003892 0.379066 16 6 0 -0.372396 0.690927 -1.075273 17 6 0 -0.373179 -0.704527 -1.065644 18 1 0 -0.000704 1.340446 -1.858089 19 1 0 -0.019048 -1.348307 -1.859203 20 6 0 -1.488148 1.141776 -0.212454 21 8 0 -1.905092 2.245256 0.017515 22 6 0 -1.498186 -1.142117 -0.211417 23 8 0 -1.935859 -2.238856 0.011605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248848 0.8585894 0.6526421 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2226081825 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= 215 RedAO= T EigKep= 8.12D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001265 0.000907 -0.001824 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.683146952 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.000803954 -0.000351990 -0.000464430 2 6 0.001747674 -0.001576145 -0.000598588 3 6 0.000315730 0.000692683 -0.000658676 4 6 -0.001619831 0.000681479 0.000947546 5 1 0.000059791 0.000011394 -0.000067963 6 1 0.000949873 -0.000844396 0.000091717 7 1 -0.000104978 -0.000093802 0.000261980 8 1 -0.000368351 -0.000169232 0.000587662 9 6 0.000497921 -0.000151546 0.000424628 10 1 0.000110239 -0.000142239 -0.000106512 11 1 0.000144762 0.000273793 -0.000402822 12 6 -0.000879442 0.000929247 -0.000185730 13 1 -0.000023367 -0.000027168 0.000063888 14 1 -0.000005795 -0.000119688 0.000327516 15 8 0.000174458 -0.000100353 -0.000224531 16 6 0.001272055 -0.000822079 0.002073530 17 6 0.000159810 0.000678037 -0.001515379 18 1 -0.000713333 0.001122845 -0.000411129 19 1 -0.000759250 0.000240458 0.001365326 20 6 -0.000101014 -0.000006381 -0.000594600 21 8 0.000099178 -0.000083511 -0.000295625 22 6 -0.000166340 -0.000174156 -0.000774802 23 8 0.000014162 0.000032750 0.000156995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073530 RMS 0.000678011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465997 RMS 0.000358136 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 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 --- -0.02900 0.00137 0.00375 0.01183 0.01196 Eigenvalues --- 0.01444 0.01487 0.01633 0.01858 0.02080 Eigenvalues --- 0.02291 0.02632 0.02941 0.03091 0.03393 Eigenvalues --- 0.03467 0.03953 0.04259 0.04347 0.04574 Eigenvalues --- 0.04775 0.05308 0.05628 0.06346 0.08187 Eigenvalues --- 0.08377 0.08673 0.08818 0.09309 0.11197 Eigenvalues --- 0.11245 0.11439 0.11906 0.13313 0.14753 Eigenvalues --- 0.15196 0.17949 0.18966 0.21798 0.23042 Eigenvalues --- 0.24647 0.24964 0.25679 0.27297 0.28561 Eigenvalues --- 0.29347 0.30267 0.31496 0.31752 0.32912 Eigenvalues --- 0.33022 0.33220 0.34152 0.35872 0.35885 Eigenvalues --- 0.36022 0.36715 0.46152 0.48843 0.52758 Eigenvalues --- 0.57846 0.93168 0.941971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R2 D74 1 0.56532 0.47026 -0.19420 0.15400 -0.14475 D33 R12 D5 D39 D2 1 0.14427 0.14124 -0.12533 -0.12514 -0.12199 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04912 -0.06934 -0.00068 -0.02900 2 R2 -0.03938 0.15400 0.00076 0.00137 3 R3 -0.00022 -0.00033 -0.00011 0.00375 4 R4 0.00092 0.00315 -0.00004 0.01183 5 R5 0.02218 -0.01223 -0.00016 0.01196 6 R6 -0.39156 0.47026 -0.00018 0.01444 7 R7 0.05697 -0.07721 0.00005 0.01487 8 R8 0.00237 -0.00008 0.00028 0.01633 9 R9 0.01672 -0.01543 -0.00010 0.01858 10 R10 -0.46312 0.56532 0.00037 0.02080 11 R11 -0.00033 0.00135 -0.00041 0.02291 12 R12 -0.06620 0.14124 -0.00020 0.02632 13 R13 -0.00185 0.00081 -0.00026 0.02941 14 R14 0.00063 -0.00011 -0.00019 0.03091 15 R15 0.00237 0.01471 0.00032 0.03393 16 R16 -0.00178 0.00014 0.00019 0.03467 17 R17 0.00053 0.00276 0.00017 0.03953 18 R18 0.00496 0.00776 0.00037 0.04259 19 R19 0.00329 -0.00306 0.00045 0.04347 20 R20 0.06341 -0.08364 -0.00021 0.04574 21 R21 0.00822 0.00066 -0.00073 0.04775 22 R22 0.01633 -0.01252 -0.00045 0.05308 23 R23 0.00667 -0.00658 0.00007 0.05628 24 R24 0.01501 0.00459 0.00046 0.06346 25 R25 -0.00185 0.00153 -0.00008 0.08187 26 R26 -0.00180 0.00089 -0.00006 0.08377 27 A1 -0.01434 0.01571 -0.00012 0.08673 28 A2 0.00679 0.00618 0.00004 0.08818 29 A3 0.02059 -0.02192 0.00067 0.09309 30 A4 -0.00675 0.03289 0.00003 0.11197 31 A5 -0.03993 0.02840 -0.00045 0.11245 32 A6 0.02709 -0.07807 0.00011 0.11439 33 A7 -0.01229 -0.01561 -0.00035 0.11906 34 A8 0.07448 -0.02331 -0.00070 0.13313 35 A9 0.03699 -0.00568 -0.00103 0.14753 36 A10 -0.00472 0.01454 -0.00083 0.15196 37 A11 -0.04020 0.03458 0.00081 0.17949 38 A12 0.05527 -0.10135 0.00081 0.18966 39 A13 -0.01226 0.01819 0.00083 0.21798 40 A14 0.02963 -0.01976 -0.00123 0.23042 41 A15 0.04451 -0.03040 -0.00094 0.24647 42 A16 -0.00614 0.01070 0.00000 0.24964 43 A17 0.01513 -0.01275 -0.00111 0.25679 44 A18 0.00419 0.00874 -0.00077 0.27297 45 A19 -0.05355 0.04490 0.00050 0.28561 46 A20 0.00804 -0.01703 -0.00047 0.29347 47 A21 -0.00447 -0.00567 -0.00071 0.30267 48 A22 -0.01317 0.03244 0.00021 0.31496 49 A23 0.00608 0.00038 -0.00022 0.31752 50 A24 0.00694 -0.01172 -0.00024 0.32912 51 A25 -0.00145 -0.00144 -0.00078 0.33022 52 A26 -0.00698 0.02120 0.00053 0.33220 53 A27 0.00543 -0.00777 0.00013 0.34152 54 A28 -0.00532 -0.00744 -0.00021 0.35872 55 A29 0.00368 -0.00401 0.00016 0.35885 56 A30 -0.00244 0.00050 -0.00055 0.36022 57 A31 0.00703 -0.00454 -0.00010 0.36715 58 A32 0.01584 -0.00982 0.00083 0.46152 59 A33 0.00451 -0.00449 -0.00002 0.48843 60 A34 0.09288 -0.07317 -0.00161 0.52758 61 A35 0.04846 -0.03226 -0.00183 0.57846 62 A36 -0.04398 0.01023 0.00017 0.93168 63 A37 -0.01173 0.01026 0.00018 0.94197 64 A38 -0.01351 0.03347 0.000001000.00000 65 A39 0.03309 -0.01424 0.000001000.00000 66 A40 0.06215 -0.06749 0.000001000.00000 67 A41 0.05215 -0.03529 0.000001000.00000 68 A42 -0.04535 0.01960 0.000001000.00000 69 A43 -0.00395 0.01790 0.000001000.00000 70 A44 -0.02575 0.02352 0.000001000.00000 71 A45 -0.01722 0.06487 0.000001000.00000 72 A46 0.00596 0.00036 0.000001000.00000 73 A47 0.00067 -0.00153 0.000001000.00000 74 A48 -0.00658 0.00137 0.000001000.00000 75 A49 0.00243 -0.00794 0.000001000.00000 76 A50 0.00291 0.00534 0.000001000.00000 77 A51 -0.00534 0.00276 0.000001000.00000 78 D1 -0.04339 -0.00952 0.000001000.00000 79 D2 0.10973 -0.12199 0.000001000.00000 80 D3 0.05979 -0.07546 0.000001000.00000 81 D4 0.01601 -0.01286 0.000001000.00000 82 D5 0.16913 -0.12533 0.000001000.00000 83 D6 0.11919 -0.07880 0.000001000.00000 84 D7 0.00122 -0.01429 0.000001000.00000 85 D8 0.05829 0.01572 0.000001000.00000 86 D9 -0.05597 -0.01519 0.000001000.00000 87 D10 0.00111 0.01482 0.000001000.00000 88 D11 0.11893 -0.07904 0.000001000.00000 89 D12 -0.03656 0.04048 0.000001000.00000 90 D13 -0.11020 0.11753 0.000001000.00000 91 D14 -0.10621 0.12016 0.000001000.00000 92 D15 -0.09764 0.10677 0.000001000.00000 93 D16 0.03751 -0.00359 0.000001000.00000 94 D17 0.04150 -0.00096 0.000001000.00000 95 D18 0.05007 -0.01435 0.000001000.00000 96 D19 -0.06413 0.02852 0.000001000.00000 97 D20 -0.06014 0.03115 0.000001000.00000 98 D21 -0.05157 0.01776 0.000001000.00000 99 D22 0.00256 0.03850 0.000001000.00000 100 D23 -0.01048 0.02681 0.000001000.00000 101 D24 -0.02095 0.03604 0.000001000.00000 102 D25 0.02384 0.04440 0.000001000.00000 103 D26 0.01080 0.03272 0.000001000.00000 104 D27 0.00033 0.04194 0.000001000.00000 105 D28 0.03109 0.02346 0.000001000.00000 106 D29 0.01806 0.01178 0.000001000.00000 107 D30 0.00759 0.02100 0.000001000.00000 108 D31 0.03515 -0.02407 0.000001000.00000 109 D32 -0.02378 -0.05090 0.000001000.00000 110 D33 -0.10702 0.14427 0.000001000.00000 111 D34 -0.16594 0.11743 0.000001000.00000 112 D35 -0.03197 0.05646 0.000001000.00000 113 D36 -0.09090 0.02962 0.000001000.00000 114 D37 0.08740 -0.11862 0.000001000.00000 115 D38 0.07801 -0.10675 0.000001000.00000 116 D39 0.09349 -0.12514 0.000001000.00000 117 D40 -0.04981 0.04530 0.000001000.00000 118 D41 -0.05920 0.05717 0.000001000.00000 119 D42 -0.04372 0.03878 0.000001000.00000 120 D43 0.00533 0.01024 0.000001000.00000 121 D44 -0.00406 0.02210 0.000001000.00000 122 D45 0.01142 0.00371 0.000001000.00000 123 D46 0.03318 -0.02389 0.000001000.00000 124 D47 0.04231 -0.00455 0.000001000.00000 125 D48 0.03994 -0.02612 0.000001000.00000 126 D49 0.01611 -0.00782 0.000001000.00000 127 D50 0.02524 0.01152 0.000001000.00000 128 D51 0.02287 -0.01005 0.000001000.00000 129 D52 0.01361 -0.01629 0.000001000.00000 130 D53 0.02274 0.00306 0.000001000.00000 131 D54 0.02037 -0.01851 0.000001000.00000 132 D55 0.20575 -0.09123 0.000001000.00000 133 D56 0.00907 0.00143 0.000001000.00000 134 D57 0.00418 0.00045 0.000001000.00000 135 D58 -0.00521 0.00812 0.000001000.00000 136 D59 0.01555 -0.00745 0.000001000.00000 137 D60 0.01066 -0.00843 0.000001000.00000 138 D61 0.00127 -0.00075 0.000001000.00000 139 D62 0.02632 -0.01491 0.000001000.00000 140 D63 0.02143 -0.01589 0.000001000.00000 141 D64 0.01204 -0.00822 0.000001000.00000 142 D65 0.04375 0.05212 0.000001000.00000 143 D66 0.03965 0.03685 0.000001000.00000 144 D67 -0.04392 -0.06155 0.000001000.00000 145 D68 -0.04469 -0.04100 0.000001000.00000 146 D69 -0.01834 -0.00897 0.000001000.00000 147 D70 -0.10608 0.08361 0.000001000.00000 148 D71 0.05159 -0.04709 0.000001000.00000 149 D72 0.08906 -0.10663 0.000001000.00000 150 D73 0.00132 -0.01405 0.000001000.00000 151 D74 0.15899 -0.14475 0.000001000.00000 152 D75 -0.06976 0.02489 0.000001000.00000 153 D76 -0.15751 0.11747 0.000001000.00000 154 D77 0.00016 -0.01323 0.000001000.00000 155 D78 0.07285 -0.05469 0.000001000.00000 156 D79 0.24997 -0.19420 0.000001000.00000 157 D80 -0.04827 -0.00751 0.000001000.00000 158 D81 -0.04358 0.00958 0.000001000.00000 159 D82 -0.02784 -0.02211 0.000001000.00000 160 D83 -0.02316 -0.00501 0.000001000.00000 161 D84 -0.18240 0.09110 0.000001000.00000 162 D85 -0.17772 0.10820 0.000001000.00000 163 D86 0.08207 0.01958 0.000001000.00000 164 D87 0.08289 -0.00354 0.000001000.00000 165 D88 0.02755 0.04396 0.000001000.00000 166 D89 0.02836 0.02084 0.000001000.00000 167 D90 0.18058 -0.07564 0.000001000.00000 168 D91 0.18140 -0.09877 0.000001000.00000 RFO step: Lambda0=1.595672869D-05 Lambda=-4.51092562D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03060127 RMS(Int)= 0.00069732 Iteration 2 RMS(Cart)= 0.00079984 RMS(Int)= 0.00018003 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00018003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63594 -0.00147 0.00000 -0.00747 -0.00743 2.62851 R2 2.65175 -0.00117 0.00000 -0.00162 -0.00151 2.65024 R3 2.05346 0.00002 0.00000 -0.00002 -0.00002 2.05344 R4 2.05819 -0.00068 0.00000 -0.00617 -0.00600 2.05219 R5 2.86530 -0.00051 0.00000 -0.00404 -0.00401 2.86128 R6 4.29615 -0.00002 0.00000 -0.01898 -0.01891 4.27725 R7 2.63294 -0.00014 0.00000 -0.00616 -0.00610 2.62685 R8 2.05505 -0.00005 0.00000 -0.00030 -0.00030 2.05475 R9 2.86351 -0.00055 0.00000 -0.00350 -0.00350 2.86000 R10 4.24078 0.00049 0.00000 0.06691 0.06689 4.30768 R11 2.05397 -0.00031 0.00000 -0.00046 -0.00046 2.05351 R12 8.49781 -0.00075 0.00000 -0.04669 -0.04688 8.45093 R13 2.07517 -0.00003 0.00000 -0.00022 -0.00022 2.07494 R14 2.06949 0.00003 0.00000 0.00007 0.00007 2.06956 R15 2.94228 -0.00008 0.00000 0.00208 0.00211 2.94439 R16 2.07489 0.00007 0.00000 0.00008 0.00008 2.07496 R17 2.06994 -0.00021 0.00000 -0.00058 -0.00058 2.06936 R18 2.64342 -0.00021 0.00000 0.00461 0.00465 2.64806 R19 2.64761 0.00011 0.00000 -0.00366 -0.00360 2.64401 R20 2.63709 0.00072 0.00000 -0.00262 -0.00263 2.63446 R21 2.04652 -0.00025 0.00000 -0.00603 -0.00593 2.04059 R22 2.79821 0.00006 0.00000 -0.00885 -0.00890 2.78932 R23 2.04370 0.00036 0.00000 0.00227 0.00227 2.04597 R24 2.79452 0.00003 0.00000 0.00394 0.00395 2.79846 R25 2.27113 0.00016 0.00000 0.00008 0.00008 2.27121 R26 2.27092 0.00000 0.00000 0.00022 0.00022 2.27114 A1 2.07028 0.00015 0.00000 -0.00230 -0.00251 2.06776 A2 2.09380 0.00003 0.00000 0.00246 0.00257 2.09637 A3 2.08981 -0.00013 0.00000 -0.00059 -0.00048 2.08933 A4 2.07992 -0.00034 0.00000 -0.00327 -0.00328 2.07664 A5 2.08717 0.00038 0.00000 -0.00629 -0.00681 2.08036 A6 1.72079 0.00068 0.00000 0.00745 0.00752 1.72830 A7 2.03516 -0.00020 0.00000 0.00325 0.00365 2.03881 A8 1.73216 -0.00019 0.00000 -0.01539 -0.01542 1.71674 A9 1.63527 -0.00011 0.00000 0.02298 0.02295 1.65823 A10 2.07436 0.00039 0.00000 0.00318 0.00320 2.07757 A11 2.08312 -0.00037 0.00000 0.00860 0.00809 2.09121 A12 1.72195 0.00069 0.00000 -0.00390 -0.00373 1.71823 A13 2.03855 -0.00018 0.00000 -0.00277 -0.00252 2.03602 A14 1.71185 -0.00007 0.00000 0.00798 0.00789 1.71973 A15 1.66926 -0.00029 0.00000 -0.02473 -0.02478 1.64448 A16 2.06649 0.00001 0.00000 0.00399 0.00379 2.07028 A17 2.09078 -0.00008 0.00000 -0.00254 -0.00242 2.08836 A18 2.09640 0.00006 0.00000 -0.00265 -0.00257 2.09383 A19 0.68089 0.00000 0.00000 0.00979 0.00986 0.69075 A20 1.86484 -0.00012 0.00000 0.00689 0.00721 1.87205 A21 1.93237 -0.00018 0.00000 -0.00675 -0.00639 1.92599 A22 1.96893 0.00016 0.00000 0.00179 0.00065 1.96958 A23 1.84430 0.00012 0.00000 -0.00186 -0.00201 1.84229 A24 1.90550 -0.00004 0.00000 0.00326 0.00350 1.90900 A25 1.94180 0.00006 0.00000 -0.00294 -0.00257 1.93923 A26 1.96982 -0.00057 0.00000 -0.00141 -0.00249 1.96734 A27 1.86977 0.00022 0.00000 -0.00662 -0.00632 1.86345 A28 1.92494 0.00026 0.00000 0.00552 0.00588 1.93083 A29 1.90760 0.00005 0.00000 -0.00085 -0.00062 1.90698 A30 1.94134 0.00021 0.00000 0.00047 0.00084 1.94218 A31 1.84461 -0.00015 0.00000 0.00281 0.00266 1.84727 A32 1.90793 0.00001 0.00000 0.00009 0.00009 1.90803 A33 1.87172 -0.00045 0.00000 -0.00971 -0.00997 1.86174 A34 1.56910 0.00014 0.00000 -0.01134 -0.01138 1.55772 A35 1.68991 0.00089 0.00000 0.01862 0.01870 1.70861 A36 2.22046 -0.00005 0.00000 -0.00765 -0.00781 2.21265 A37 1.87551 0.00003 0.00000 0.00367 0.00377 1.87928 A38 2.09116 -0.00022 0.00000 0.00687 0.00690 2.09806 A39 1.87143 -0.00015 0.00000 0.00575 0.00574 1.87717 A40 1.60543 -0.00078 0.00000 -0.02548 -0.02546 1.57997 A41 1.68986 0.00085 0.00000 0.00401 0.00409 1.69395 A42 2.20188 0.00059 0.00000 0.01185 0.01179 2.21367 A43 1.87582 -0.00034 0.00000 -0.00181 -0.00187 1.87395 A44 2.09074 -0.00015 0.00000 -0.00107 -0.00114 2.08959 A45 0.70613 0.00011 0.00000 0.00481 0.00490 0.71103 A46 1.87511 0.00008 0.00000 0.00020 0.00010 1.87521 A47 2.12636 -0.00002 0.00000 -0.00221 -0.00216 2.12420 A48 2.28163 -0.00005 0.00000 0.00199 0.00204 2.28367 A49 1.87475 0.00024 0.00000 -0.00002 -0.00005 1.87470 A50 2.12431 -0.00012 0.00000 0.00216 0.00216 2.12647 A51 2.28410 -0.00012 0.00000 -0.00217 -0.00217 2.28193 D1 -2.95758 -0.00028 0.00000 -0.00948 -0.00949 -2.96707 D2 0.61931 0.00019 0.00000 0.00579 0.00560 0.62491 D3 -1.11292 -0.00018 0.00000 -0.02415 -0.02416 -1.13708 D4 -0.07427 -0.00011 0.00000 -0.01144 -0.01138 -0.08566 D5 -2.78057 0.00036 0.00000 0.00383 0.00370 -2.77686 D6 1.77038 -0.00001 0.00000 -0.02611 -0.02605 1.74433 D7 -0.01567 0.00042 0.00000 0.02330 0.02337 0.00770 D8 2.86770 0.00036 0.00000 0.01779 0.01789 2.88559 D9 -2.89958 0.00022 0.00000 0.02480 0.02479 -2.87479 D10 -0.01621 0.00017 0.00000 0.01928 0.01931 0.00310 D11 2.10336 0.00040 0.00000 -0.01226 -0.01198 2.09138 D12 -1.46083 0.00009 0.00000 -0.02936 -0.02923 -1.49006 D13 -0.55675 -0.00032 0.00000 -0.06534 -0.06524 -0.62199 D14 1.54372 -0.00046 0.00000 -0.07168 -0.07168 1.47204 D15 -2.74003 -0.00038 0.00000 -0.06918 -0.06904 -2.80907 D16 3.00927 0.00017 0.00000 -0.04894 -0.04886 2.96042 D17 -1.17344 0.00004 0.00000 -0.05528 -0.05530 -1.22874 D18 0.82600 0.00012 0.00000 -0.05279 -0.05266 0.77334 D19 1.22444 0.00048 0.00000 -0.04418 -0.04422 1.18022 D20 -2.95827 0.00034 0.00000 -0.05052 -0.05067 -3.00894 D21 -0.95883 0.00043 0.00000 -0.04803 -0.04803 -1.00686 D22 0.97002 -0.00005 0.00000 -0.00953 -0.00951 0.96050 D23 -3.06232 0.00021 0.00000 -0.00581 -0.00581 -3.06813 D24 -0.96235 0.00003 0.00000 -0.01050 -0.01049 -0.97284 D25 3.09240 -0.00027 0.00000 -0.01512 -0.01514 3.07726 D26 -0.93994 -0.00001 0.00000 -0.01140 -0.01144 -0.95138 D27 1.16003 -0.00018 0.00000 -0.01609 -0.01611 1.14392 D28 -1.13612 -0.00053 0.00000 -0.00922 -0.00904 -1.14516 D29 1.11473 -0.00027 0.00000 -0.00550 -0.00534 1.10939 D30 -3.06849 -0.00044 0.00000 -0.01019 -0.01001 -3.07850 D31 2.97367 0.00002 0.00000 -0.01450 -0.01446 2.95921 D32 0.09116 0.00010 0.00000 -0.00899 -0.00899 0.08217 D33 -0.61787 -0.00041 0.00000 0.00671 0.00692 -0.61095 D34 2.78280 -0.00034 0.00000 0.01222 0.01239 2.79519 D35 1.15404 -0.00044 0.00000 -0.02248 -0.02245 1.13158 D36 -1.72848 -0.00036 0.00000 -0.01697 -0.01698 -1.74546 D37 -1.47898 0.00011 0.00000 -0.07693 -0.07692 -1.55590 D38 2.80408 0.00013 0.00000 -0.07513 -0.07527 2.72881 D39 0.61508 0.00007 0.00000 -0.06729 -0.06738 0.54770 D40 1.22169 -0.00017 0.00000 -0.05472 -0.05467 1.16702 D41 -0.77844 -0.00015 0.00000 -0.05293 -0.05302 -0.83146 D42 -2.96744 -0.00020 0.00000 -0.04509 -0.04513 -3.01257 D43 3.00219 -0.00044 0.00000 -0.05950 -0.05940 2.94279 D44 1.00206 -0.00042 0.00000 -0.05771 -0.05775 0.94431 D45 -1.18694 -0.00048 0.00000 -0.04987 -0.04986 -1.23680 D46 -1.00064 0.00053 0.00000 -0.00768 -0.00767 -1.00831 D47 3.02651 0.00065 0.00000 0.00753 0.00745 3.03395 D48 0.93149 0.00079 0.00000 0.00091 0.00088 0.93237 D49 -3.11203 -0.00004 0.00000 -0.01209 -0.01212 -3.12415 D50 0.91512 0.00008 0.00000 0.00312 0.00299 0.91811 D51 -1.17990 0.00022 0.00000 -0.00351 -0.00357 -1.18347 D52 1.10920 0.00022 0.00000 -0.00546 -0.00568 1.10352 D53 -1.14683 0.00033 0.00000 0.00975 0.00943 -1.13740 D54 3.04133 0.00048 0.00000 0.00313 0.00286 3.04420 D55 -1.61386 -0.00057 0.00000 -0.01868 -0.01862 -1.63248 D56 -0.03970 0.00004 0.00000 0.08840 0.08838 0.04868 D57 -2.11836 0.00009 0.00000 0.09819 0.09829 -2.02007 D58 2.13464 0.00011 0.00000 0.09501 0.09494 2.22958 D59 2.03080 -0.00004 0.00000 0.10033 0.10021 2.13102 D60 -0.04786 0.00001 0.00000 0.11013 0.11013 0.06226 D61 -2.07804 0.00003 0.00000 0.10694 0.10677 -1.97127 D62 -2.22359 0.00011 0.00000 0.09832 0.09838 -2.12521 D63 1.98093 0.00016 0.00000 0.10812 0.10829 2.08922 D64 -0.04925 0.00018 0.00000 0.10494 0.10494 0.05569 D65 -0.16047 0.00004 0.00000 0.01218 0.01219 -0.14828 D66 2.99389 -0.00013 0.00000 0.01365 0.01368 3.00757 D67 0.16789 -0.00008 0.00000 -0.01064 -0.01063 0.15726 D68 -2.98070 -0.00010 0.00000 -0.01603 -0.01601 -2.99671 D69 0.01209 -0.00004 0.00000 0.01515 0.01507 0.02716 D70 -1.83361 0.00084 0.00000 0.03832 0.03837 -1.79524 D71 1.81291 0.00072 0.00000 0.02120 0.02119 1.83410 D72 1.81860 -0.00026 0.00000 -0.01234 -0.01237 1.80624 D73 -0.02710 0.00061 0.00000 0.01084 0.01093 -0.01617 D74 -2.66377 0.00049 0.00000 -0.00628 -0.00625 -2.67001 D75 -1.78876 -0.00087 0.00000 -0.00329 -0.00335 -1.79211 D76 2.64872 0.00001 0.00000 0.01988 0.01995 2.66867 D77 0.01205 -0.00011 0.00000 0.00276 0.00277 0.01482 D78 -0.73003 -0.00005 0.00000 0.01471 0.01462 -0.71541 D79 2.92800 0.00056 0.00000 0.00608 0.00599 2.93399 D80 -1.83963 0.00019 0.00000 -0.00684 -0.00672 -1.84636 D81 1.28765 0.00038 0.00000 -0.00853 -0.00844 1.27921 D82 0.08934 0.00005 0.00000 -0.00930 -0.00930 0.08004 D83 -3.06656 0.00024 0.00000 -0.01099 -0.01102 -3.07759 D84 2.80609 -0.00045 0.00000 -0.00557 -0.00558 2.80051 D85 -0.34982 -0.00026 0.00000 -0.00726 -0.00730 -0.35712 D86 1.81951 0.00021 0.00000 0.01168 0.01170 1.83121 D87 -1.31422 0.00023 0.00000 0.01772 0.01771 -1.29651 D88 -0.10921 0.00014 0.00000 0.00441 0.00442 -0.10479 D89 3.04024 0.00015 0.00000 0.01045 0.01043 3.05067 D90 -2.78399 -0.00023 0.00000 -0.01587 -0.01577 -2.79976 D91 0.36547 -0.00021 0.00000 -0.00983 -0.00977 0.35570 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.137578 0.001800 NO RMS Displacement 0.030605 0.001200 NO Predicted change in Energy=-2.572373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296122 1.609719 0.284642 2 6 0 -0.982531 1.408100 -0.224409 3 6 0 0.779657 -0.678532 -0.260096 4 6 0 1.198508 0.536247 0.270154 5 1 0 0.661925 2.618494 0.455917 6 1 0 -1.632326 2.265978 -0.369833 7 1 0 1.515189 -1.460310 -0.433570 8 1 0 2.256812 0.721264 0.433291 9 6 0 -0.655085 -1.124477 -0.077958 10 1 0 -0.704091 -1.688187 0.863032 11 1 0 -0.935073 -1.836343 -0.861690 12 6 0 -1.656395 0.067831 -0.019078 13 1 0 -2.125800 0.097978 0.973094 14 1 0 -2.475603 -0.065554 -0.733399 15 8 0 1.663888 1.966980 -2.632433 16 6 0 0.476139 -0.014472 -2.419525 17 6 0 -0.446683 1.030078 -2.390753 18 1 0 0.282352 -1.040958 -2.693044 19 1 0 -1.496161 0.976349 -2.651348 20 6 0 1.811846 0.573542 -2.640494 21 8 0 2.884526 0.053064 -2.792015 22 6 0 0.302135 2.287839 -2.615083 23 8 0 -0.084902 3.417276 -2.752857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390948 0.000000 3 C 2.401383 2.731413 0.000000 4 C 1.402446 2.400344 1.390068 0.000000 5 H 1.086634 2.152239 3.375932 2.158282 0.000000 6 H 2.139609 1.085972 3.807866 3.378635 2.463680 7 H 3.380390 3.809217 1.087326 2.140503 4.260973 8 H 2.157720 3.376041 2.149930 1.086670 2.478640 9 C 2.917551 2.557854 1.513448 2.512964 4.003670 10 H 3.494445 3.293486 2.117151 2.986552 4.536436 11 H 3.834744 3.306779 2.154702 3.385619 4.912440 12 C 2.506389 1.514125 2.559199 2.907497 3.479384 13 H 2.936841 2.111279 3.250448 3.425964 3.793664 14 H 3.394909 2.158702 3.346114 3.855953 4.296821 15 O 3.241565 3.621389 3.661773 3.269341 3.311541 16 C 3.159576 2.994989 2.279524 2.838922 3.903228 17 C 2.836456 2.263422 2.993820 3.167167 3.443198 18 H 3.986589 3.700266 2.509562 3.479577 4.842687 19 H 3.497638 2.517987 3.692705 3.998763 4.124206 20 C 3.453621 3.787148 2.880867 2.974802 3.884830 21 O 4.311476 4.835582 3.372880 3.528881 4.697919 22 C 2.977967 2.853003 3.817505 3.492299 3.109633 23 O 3.555115 3.351951 4.872060 4.368760 3.389990 6 7 8 9 10 6 H 0.000000 7 H 4.878129 0.000000 8 H 4.261049 2.461853 0.000000 9 C 3.540533 2.224710 3.485294 0.000000 10 H 4.244643 2.580370 3.841494 1.098013 0.000000 11 H 4.190122 2.515645 4.290275 1.095163 1.746416 12 C 2.226086 3.544850 3.993094 1.558104 2.183712 13 H 2.597536 4.202829 4.459502 2.182226 2.285554 14 H 2.505861 4.238120 4.937205 2.205721 2.884403 15 O 4.009212 4.074731 3.361849 4.632503 5.584429 16 C 3.721197 2.667225 3.442479 2.827492 3.869036 17 C 2.649022 3.725794 3.921667 3.167737 4.247628 18 H 4.472038 2.607867 4.096082 2.779287 3.746685 19 H 2.624308 4.463640 4.864655 3.426838 4.480847 20 C 4.458986 3.015804 3.109336 3.941523 4.870323 21 O 5.582643 3.118918 3.353075 4.613193 5.410129 22 C 2.963742 4.503235 3.945567 4.358575 5.377598 23 O 3.065748 5.632959 4.785775 5.301671 6.286796 11 12 13 14 15 11 H 0.000000 12 C 2.203674 0.000000 13 H 2.919908 1.098024 0.000000 14 H 2.350613 1.095056 1.749635 0.000000 15 O 4.935119 4.632566 5.554703 4.987275 0.000000 16 C 2.781651 3.211949 4.276984 3.399766 2.319964 17 C 3.285259 2.830930 3.873463 2.839674 2.321789 18 H 2.338508 3.483998 4.531770 3.521070 3.310591 19 H 3.380670 2.789252 3.782137 2.392362 3.311740 20 C 4.064142 4.376786 5.365560 4.735786 1.401295 21 O 4.678178 5.320654 6.267490 5.743078 2.275631 22 C 4.649080 3.937451 4.854418 4.098173 1.399151 23 O 5.647992 4.600209 5.391263 4.682283 2.275110 16 17 18 19 20 16 C 0.000000 17 C 1.394099 0.000000 18 H 1.079833 2.216316 0.000000 19 H 2.219332 1.082683 2.689679 0.000000 20 C 1.476042 2.317703 2.224572 3.332459 0.000000 21 O 2.437958 3.494641 2.824534 4.479136 1.201873 22 C 2.317144 1.480884 3.329768 2.226026 2.284444 23 O 3.493247 2.441459 4.473735 2.821362 3.420102 21 22 23 21 O 0.000000 22 C 3.419688 0.000000 23 O 4.487422 1.201835 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908361 -0.672549 1.467647 2 6 0 1.287117 -1.362267 0.320665 3 6 0 1.327792 1.368442 0.273882 4 6 0 0.934223 0.729458 1.443964 5 1 0 0.377630 -1.188026 2.263500 6 1 0 1.116350 -2.433548 0.270339 7 1 0 1.188666 2.443335 0.187126 8 1 0 0.425477 1.289832 2.223714 9 6 0 2.399819 0.750059 -0.597260 10 1 0 3.367192 1.128574 -0.241522 11 1 0 2.305805 1.107319 -1.628235 12 6 0 2.401563 -0.807023 -0.540897 13 1 0 3.345579 -1.152437 -0.099105 14 1 0 2.365256 -1.241089 -1.545594 15 8 0 -2.067546 0.000801 0.372969 16 6 0 -0.387651 0.695922 -1.068208 17 6 0 -0.379320 -0.698125 -1.059546 18 1 0 -0.010641 1.339827 -1.848777 19 1 0 -0.006481 -1.349833 -1.839591 20 6 0 -1.503014 1.142751 -0.210881 21 8 0 -1.919752 2.244933 0.025807 22 6 0 -1.507582 -1.141688 -0.209080 23 8 0 -1.933037 -2.242462 0.018278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247021 0.8511243 0.6481928 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9752784651 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= 215 RedAO= T EigKep= 8.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001324 -0.002305 0.000422 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.683304103 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -0.000269065 0.000821378 -0.000203899 2 6 0.000570456 -0.000403985 0.000599290 3 6 0.000165623 0.000056452 0.000358340 4 6 0.001163414 -0.000005089 0.000012560 5 1 -0.000038245 0.000005472 0.000254762 6 1 -0.000676500 0.000722373 -0.000076424 7 1 0.000086574 -0.000037241 -0.000003221 8 1 0.000007581 -0.000100369 0.000309466 9 6 -0.000802682 -0.000616529 -0.000675699 10 1 0.000109670 0.000193118 0.000091158 11 1 -0.000091645 -0.000244504 0.000051794 12 6 0.000071505 0.000006815 -0.000078220 13 1 -0.000279131 -0.000119777 -0.000101704 14 1 0.000086623 -0.000179446 -0.000098705 15 8 0.000269256 -0.000166337 -0.000057283 16 6 -0.002140230 0.000464993 0.000815597 17 6 0.000340657 0.000681281 -0.001217182 18 1 -0.000174387 -0.001160554 -0.000361925 19 1 0.000465766 -0.000438914 0.000583031 20 6 0.001323367 0.001016303 0.000188472 21 8 -0.000065399 -0.000035932 -0.000549207 22 6 -0.000167014 -0.000347058 0.000393047 23 8 0.000043806 -0.000112449 -0.000234050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002140230 RMS 0.000531234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001468995 RMS 0.000242494 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02881 0.00144 0.00414 0.01166 0.01198 Eigenvalues --- 0.01438 0.01502 0.01641 0.01860 0.02038 Eigenvalues --- 0.02265 0.02628 0.02941 0.03091 0.03408 Eigenvalues --- 0.03471 0.03955 0.04281 0.04361 0.04572 Eigenvalues --- 0.04745 0.05298 0.05666 0.06340 0.08189 Eigenvalues --- 0.08380 0.08688 0.08829 0.09307 0.11194 Eigenvalues --- 0.11229 0.11428 0.11907 0.13276 0.14649 Eigenvalues --- 0.15177 0.17913 0.18967 0.21749 0.23056 Eigenvalues --- 0.24676 0.24979 0.25690 0.27259 0.28561 Eigenvalues --- 0.29334 0.30260 0.31496 0.31753 0.32910 Eigenvalues --- 0.32997 0.33205 0.34143 0.35871 0.35885 Eigenvalues --- 0.36014 0.36715 0.46158 0.48847 0.52737 Eigenvalues --- 0.57712 0.93168 0.941961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R12 R2 1 0.55553 0.48185 -0.19404 0.16574 0.15314 D33 D74 D39 D37 D2 1 0.14631 -0.13908 -0.13198 -0.12531 -0.12347 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05032 -0.06940 0.00028 -0.02881 2 R2 -0.03841 0.15314 -0.00018 0.00144 3 R3 -0.00021 -0.00045 -0.00003 0.00414 4 R4 0.00207 0.00373 -0.00005 0.01166 5 R5 0.02236 -0.01191 0.00010 0.01198 6 R6 -0.38508 0.48185 0.00013 0.01438 7 R7 0.05784 -0.07598 -0.00004 0.01502 8 R8 0.00242 -0.00001 0.00034 0.01641 9 R9 0.01789 -0.01534 -0.00011 0.01860 10 R10 -0.47590 0.55553 -0.00011 0.02038 11 R11 -0.00022 0.00133 -0.00015 0.02265 12 R12 -0.05325 0.16574 0.00022 0.02628 13 R13 -0.00178 0.00073 0.00019 0.02941 14 R14 0.00061 -0.00010 0.00009 0.03091 15 R15 0.00173 0.01421 0.00027 0.03408 16 R16 -0.00178 0.00027 -0.00030 0.03471 17 R17 0.00066 0.00278 0.00004 0.03955 18 R18 0.00408 0.00603 -0.00022 0.04281 19 R19 0.00423 -0.00191 -0.00032 0.04361 20 R20 0.06310 -0.08328 0.00007 0.04572 21 R21 0.00959 0.00179 -0.00007 0.04745 22 R22 0.01818 -0.01138 0.00009 0.05298 23 R23 0.00608 -0.00686 -0.00040 0.05666 24 R24 0.01376 0.00364 -0.00014 0.06340 25 R25 -0.00185 0.00159 -0.00004 0.08189 26 R26 -0.00183 0.00081 -0.00019 0.08380 27 A1 -0.01366 0.01612 0.00000 0.08688 28 A2 0.00605 0.00675 0.00024 0.08829 29 A3 0.02067 -0.02206 -0.00039 0.09307 30 A4 -0.00553 0.03284 0.00035 0.11194 31 A5 -0.03938 0.02939 0.00019 0.11229 32 A6 0.02574 -0.08095 0.00014 0.11428 33 A7 -0.01439 -0.01415 -0.00011 0.11907 34 A8 0.07775 -0.01966 -0.00010 0.13276 35 A9 0.03113 -0.00820 -0.00017 0.14649 36 A10 -0.00457 0.01393 -0.00020 0.15177 37 A11 -0.04006 0.03229 0.00016 0.17913 38 A12 0.05522 -0.10054 -0.00080 0.18967 39 A13 -0.01081 0.01716 0.00061 0.21749 40 A14 0.02702 -0.02007 0.00079 0.23056 41 A15 0.04946 -0.02904 0.00141 0.24676 42 A16 -0.00696 0.01174 -0.00057 0.24979 43 A17 0.01550 -0.01282 0.00010 0.25690 44 A18 0.00502 0.00781 -0.00091 0.27259 45 A19 -0.05604 0.04275 0.00039 0.28561 46 A20 0.00620 -0.01733 0.00015 0.29334 47 A21 -0.00330 -0.00506 -0.00065 0.30260 48 A22 -0.01254 0.03187 0.00023 0.31496 49 A23 0.00662 0.00001 0.00019 0.31753 50 A24 0.00583 -0.01160 -0.00014 0.32910 51 A25 -0.00106 -0.00087 -0.00083 0.32997 52 A26 -0.00680 0.02261 0.00054 0.33205 53 A27 0.00688 -0.00804 -0.00013 0.34143 54 A28 -0.00636 -0.00773 -0.00001 0.35871 55 A29 0.00404 -0.00466 0.00009 0.35885 56 A30 -0.00254 0.00042 -0.00016 0.36014 57 A31 0.00625 -0.00475 -0.00067 0.36715 58 A32 0.01557 -0.01050 -0.00106 0.46158 59 A33 0.00686 -0.00381 0.00036 0.48847 60 A34 0.09449 -0.07166 -0.00013 0.52737 61 A35 0.04355 -0.03080 -0.00038 0.57712 62 A36 -0.04043 0.00957 0.00015 0.93168 63 A37 -0.01279 0.01014 -0.00002 0.94196 64 A38 -0.01505 0.03155 0.000001000.00000 65 A39 0.03175 -0.01436 0.000001000.00000 66 A40 0.06707 -0.06170 0.000001000.00000 67 A41 0.04954 -0.04056 0.000001000.00000 68 A42 -0.04684 0.01831 0.000001000.00000 69 A43 -0.00303 0.01733 0.000001000.00000 70 A44 -0.02331 0.02247 0.000001000.00000 71 A45 -0.01838 0.05844 0.000001000.00000 72 A46 0.00569 0.00016 0.000001000.00000 73 A47 0.00125 -0.00063 0.000001000.00000 74 A48 -0.00687 0.00073 0.000001000.00000 75 A49 0.00196 -0.00781 0.000001000.00000 76 A50 0.00261 0.00466 0.000001000.00000 77 A51 -0.00456 0.00344 0.000001000.00000 78 D1 -0.04090 -0.01031 0.000001000.00000 79 D2 0.10678 -0.12347 0.000001000.00000 80 D3 0.06533 -0.07318 0.000001000.00000 81 D4 0.01819 -0.01013 0.000001000.00000 82 D5 0.16587 -0.12329 0.000001000.00000 83 D6 0.12442 -0.07300 0.000001000.00000 84 D7 -0.00476 -0.01041 0.000001000.00000 85 D8 0.05298 0.01911 0.000001000.00000 86 D9 -0.06140 -0.01497 0.000001000.00000 87 D10 -0.00366 0.01455 0.000001000.00000 88 D11 0.12064 -0.08616 0.000001000.00000 89 D12 -0.03003 0.03507 0.000001000.00000 90 D13 -0.09428 0.11433 0.000001000.00000 91 D14 -0.08878 0.11662 0.000001000.00000 92 D15 -0.08080 0.10266 0.000001000.00000 93 D16 0.04783 -0.00804 0.000001000.00000 94 D17 0.05333 -0.00574 0.000001000.00000 95 D18 0.06131 -0.01971 0.000001000.00000 96 D19 -0.05447 0.02151 0.000001000.00000 97 D20 -0.04896 0.02381 0.000001000.00000 98 D21 -0.04098 0.00984 0.000001000.00000 99 D22 0.00562 0.02882 0.000001000.00000 100 D23 -0.00867 0.01915 0.000001000.00000 101 D24 -0.01821 0.02938 0.000001000.00000 102 D25 0.02814 0.03609 0.000001000.00000 103 D26 0.01385 0.02641 0.000001000.00000 104 D27 0.00431 0.03664 0.000001000.00000 105 D28 0.03383 0.01632 0.000001000.00000 106 D29 0.01954 0.00664 0.000001000.00000 107 D30 0.01000 0.01687 0.000001000.00000 108 D31 0.03808 -0.02212 0.000001000.00000 109 D32 -0.02146 -0.04854 0.000001000.00000 110 D33 -0.10820 0.14631 0.000001000.00000 111 D34 -0.16774 0.11989 0.000001000.00000 112 D35 -0.02635 0.05907 0.000001000.00000 113 D36 -0.08588 0.03264 0.000001000.00000 114 D37 0.10431 -0.12531 0.000001000.00000 115 D38 0.09477 -0.11322 0.000001000.00000 116 D39 0.10809 -0.13198 0.000001000.00000 117 D40 -0.03687 0.03833 0.000001000.00000 118 D41 -0.04641 0.05042 0.000001000.00000 119 D42 -0.03309 0.03167 0.000001000.00000 120 D43 0.01793 0.00334 0.000001000.00000 121 D44 0.00839 0.01543 0.000001000.00000 122 D45 0.02171 -0.00333 0.000001000.00000 123 D46 0.03556 -0.03292 0.000001000.00000 124 D47 0.04206 -0.01565 0.000001000.00000 125 D48 0.03993 -0.03456 0.000001000.00000 126 D49 0.01852 -0.01547 0.000001000.00000 127 D50 0.02502 0.00180 0.000001000.00000 128 D51 0.02290 -0.01711 0.000001000.00000 129 D52 0.01490 -0.02373 0.000001000.00000 130 D53 0.02140 -0.00647 0.000001000.00000 131 D54 0.01927 -0.02538 0.000001000.00000 132 D55 0.20761 -0.09478 0.000001000.00000 133 D56 -0.01107 0.00977 0.000001000.00000 134 D57 -0.01812 0.00880 0.000001000.00000 135 D58 -0.02674 0.01720 0.000001000.00000 136 D59 -0.00732 0.00044 0.000001000.00000 137 D60 -0.01437 -0.00053 0.000001000.00000 138 D61 -0.02299 0.00787 0.000001000.00000 139 D62 0.00364 -0.00704 0.000001000.00000 140 D63 -0.00341 -0.00801 0.000001000.00000 141 D64 -0.01203 0.00039 0.000001000.00000 142 D65 0.04049 0.04804 0.000001000.00000 143 D66 0.03584 0.03106 0.000001000.00000 144 D67 -0.04095 -0.05709 0.000001000.00000 145 D68 -0.04082 -0.03474 0.000001000.00000 146 D69 -0.02092 -0.00066 0.000001000.00000 147 D70 -0.11449 0.08558 0.000001000.00000 148 D71 0.04607 -0.04493 0.000001000.00000 149 D72 0.09184 -0.09481 0.000001000.00000 150 D73 -0.00172 -0.00857 0.000001000.00000 151 D74 0.15883 -0.13908 0.000001000.00000 152 D75 -0.06748 0.03142 0.000001000.00000 153 D76 -0.16104 0.11765 0.000001000.00000 154 D77 -0.00049 -0.01285 0.000001000.00000 155 D78 0.06869 -0.05952 0.000001000.00000 156 D79 0.24650 -0.19404 0.000001000.00000 157 D80 -0.04635 -0.00634 0.000001000.00000 158 D81 -0.04101 0.01274 0.000001000.00000 159 D82 -0.02527 -0.01982 0.000001000.00000 160 D83 -0.01994 -0.00074 0.000001000.00000 161 D84 -0.18010 0.09021 0.000001000.00000 162 D85 -0.17477 0.10929 0.000001000.00000 163 D86 0.07859 0.01464 0.000001000.00000 164 D87 0.07836 -0.01043 0.000001000.00000 165 D88 0.02620 0.04124 0.000001000.00000 166 D89 0.02597 0.01617 0.000001000.00000 167 D90 0.18156 -0.07700 0.000001000.00000 168 D91 0.18133 -0.10206 0.000001000.00000 RFO step: Lambda0=2.694075725D-06 Lambda=-8.37663567D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01086324 RMS(Int)= 0.00006571 Iteration 2 RMS(Cart)= 0.00007921 RMS(Int)= 0.00001812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62851 0.00038 0.00000 0.00256 0.00256 2.63107 R2 2.65024 0.00077 0.00000 0.00234 0.00235 2.65259 R3 2.05344 0.00004 0.00000 0.00011 0.00011 2.05356 R4 2.05219 0.00064 0.00000 0.00335 0.00340 2.05559 R5 2.86128 0.00040 0.00000 0.00243 0.00244 2.86372 R6 4.27725 0.00010 0.00000 -0.01113 -0.01111 4.26614 R7 2.62685 0.00061 0.00000 0.00139 0.00140 2.62825 R8 2.05475 0.00009 0.00000 0.00029 0.00029 2.05503 R9 2.86000 0.00065 0.00000 0.00229 0.00230 2.86230 R10 4.30768 0.00028 0.00000 -0.00055 -0.00056 4.30712 R11 2.05351 0.00004 0.00000 0.00031 0.00031 2.05382 R12 8.45093 0.00042 0.00000 -0.01694 -0.01699 8.43393 R13 2.07494 -0.00002 0.00000 0.00016 0.00016 2.07511 R14 2.06956 0.00014 0.00000 0.00018 0.00018 2.06974 R15 2.94439 -0.00010 0.00000 0.00090 0.00093 2.94532 R16 2.07496 0.00003 0.00000 -0.00005 -0.00005 2.07491 R17 2.06936 0.00002 0.00000 0.00026 0.00026 2.06962 R18 2.64806 -0.00040 0.00000 -0.00116 -0.00115 2.64691 R19 2.64401 0.00015 0.00000 0.00022 0.00023 2.64424 R20 2.63446 -0.00062 0.00000 -0.00067 -0.00066 2.63381 R21 2.04059 0.00081 0.00000 0.00232 0.00236 2.04295 R22 2.78932 0.00147 0.00000 0.00568 0.00568 2.79499 R23 2.04597 -0.00057 0.00000 -0.00136 -0.00136 2.04462 R24 2.79846 -0.00018 0.00000 -0.00102 -0.00102 2.79744 R25 2.27121 0.00002 0.00000 -0.00020 -0.00020 2.27101 R26 2.27114 -0.00009 0.00000 -0.00014 -0.00014 2.27099 A1 2.06776 -0.00008 0.00000 -0.00113 -0.00116 2.06660 A2 2.09637 0.00008 0.00000 0.00020 0.00022 2.09659 A3 2.08933 0.00002 0.00000 0.00103 0.00104 2.09037 A4 2.07664 -0.00019 0.00000 0.00132 0.00132 2.07797 A5 2.08036 0.00023 0.00000 0.00256 0.00253 2.08289 A6 1.72830 0.00023 0.00000 0.00157 0.00157 1.72987 A7 2.03881 0.00001 0.00000 -0.00369 -0.00366 2.03515 A8 1.71674 -0.00006 0.00000 -0.00010 -0.00008 1.71666 A9 1.65823 -0.00030 0.00000 -0.00205 -0.00207 1.65616 A10 2.07757 -0.00016 0.00000 -0.00201 -0.00201 2.07556 A11 2.09121 0.00034 0.00000 0.00175 0.00172 2.09293 A12 1.71823 0.00022 0.00000 -0.00066 -0.00066 1.71757 A13 2.03602 -0.00015 0.00000 0.00057 0.00060 2.03663 A14 1.71973 0.00018 0.00000 -0.00051 -0.00052 1.71922 A15 1.64448 -0.00047 0.00000 0.00055 0.00054 1.64502 A16 2.07028 -0.00036 0.00000 -0.00109 -0.00112 2.06916 A17 2.08836 0.00019 0.00000 0.00224 0.00223 2.09059 A18 2.09383 0.00019 0.00000 0.00142 0.00141 2.09523 A19 0.69075 0.00001 0.00000 -0.00008 -0.00005 0.69070 A20 1.87205 -0.00005 0.00000 -0.00186 -0.00185 1.87021 A21 1.92599 0.00011 0.00000 0.00235 0.00238 1.92837 A22 1.96958 -0.00013 0.00000 -0.00243 -0.00250 1.96707 A23 1.84229 -0.00001 0.00000 0.00057 0.00056 1.84285 A24 1.90900 0.00001 0.00000 -0.00109 -0.00108 1.90792 A25 1.93923 0.00007 0.00000 0.00245 0.00248 1.94171 A26 1.96734 0.00010 0.00000 0.00155 0.00148 1.96882 A27 1.86345 0.00005 0.00000 0.00108 0.00110 1.86455 A28 1.93083 0.00007 0.00000 -0.00082 -0.00080 1.93002 A29 1.90698 -0.00001 0.00000 -0.00023 -0.00022 1.90676 A30 1.94218 -0.00018 0.00000 -0.00078 -0.00075 1.94143 A31 1.84727 -0.00003 0.00000 -0.00087 -0.00088 1.84639 A32 1.90803 -0.00020 0.00000 0.00016 0.00017 1.90820 A33 1.86174 0.00021 0.00000 0.00240 0.00233 1.86408 A34 1.55772 -0.00019 0.00000 0.00174 0.00177 1.55949 A35 1.70861 0.00019 0.00000 -0.00646 -0.00644 1.70217 A36 2.21265 0.00007 0.00000 0.00124 0.00124 2.21389 A37 1.87928 -0.00017 0.00000 -0.00174 -0.00173 1.87755 A38 2.09806 0.00003 0.00000 0.00131 0.00130 2.09936 A39 1.87717 -0.00003 0.00000 -0.00134 -0.00138 1.87579 A40 1.57997 -0.00020 0.00000 -0.00022 -0.00023 1.57975 A41 1.69395 0.00022 0.00000 0.00547 0.00548 1.69944 A42 2.21367 -0.00018 0.00000 -0.00528 -0.00528 2.20839 A43 1.87395 0.00007 0.00000 0.00128 0.00128 1.87523 A44 2.08959 0.00015 0.00000 0.00258 0.00257 2.09216 A45 0.71103 -0.00001 0.00000 0.00637 0.00638 0.71741 A46 1.87521 -0.00007 0.00000 -0.00028 -0.00029 1.87492 A47 2.12420 0.00005 0.00000 0.00056 0.00056 2.12476 A48 2.28367 0.00002 0.00000 -0.00020 -0.00021 2.28346 A49 1.87470 0.00037 0.00000 0.00054 0.00054 1.87524 A50 2.12647 -0.00021 0.00000 -0.00036 -0.00036 2.12612 A51 2.28193 -0.00016 0.00000 -0.00016 -0.00016 2.28177 D1 -2.96707 0.00006 0.00000 0.00249 0.00249 -2.96458 D2 0.62491 -0.00008 0.00000 0.00297 0.00296 0.62787 D3 -1.13708 0.00007 0.00000 0.00375 0.00377 -1.13331 D4 -0.08566 0.00015 0.00000 0.00307 0.00307 -0.08258 D5 -2.77686 0.00001 0.00000 0.00355 0.00355 -2.77332 D6 1.74433 0.00016 0.00000 0.00433 0.00436 1.74869 D7 0.00770 0.00000 0.00000 -0.01237 -0.01236 -0.00466 D8 2.88559 0.00009 0.00000 -0.00134 -0.00134 2.88425 D9 -2.87479 -0.00011 0.00000 -0.01283 -0.01282 -2.88761 D10 0.00310 -0.00001 0.00000 -0.00180 -0.00179 0.00131 D11 2.09138 0.00034 0.00000 0.01411 0.01414 2.10551 D12 -1.49006 0.00053 0.00000 0.01520 0.01521 -1.47485 D13 -0.62199 -0.00003 0.00000 0.01460 0.01463 -0.60737 D14 1.47204 0.00005 0.00000 0.01594 0.01595 1.48799 D15 -2.80907 0.00007 0.00000 0.01510 0.01512 -2.79395 D16 2.96042 -0.00012 0.00000 0.01385 0.01387 2.97429 D17 -1.22874 -0.00004 0.00000 0.01518 0.01520 -1.21354 D18 0.77334 -0.00001 0.00000 0.01434 0.01437 0.78771 D19 1.18022 0.00011 0.00000 0.01579 0.01578 1.19600 D20 -3.00894 0.00019 0.00000 0.01713 0.01711 -2.99183 D21 -1.00686 0.00022 0.00000 0.01628 0.01627 -0.99059 D22 0.96050 0.00022 0.00000 0.01349 0.01348 0.97398 D23 -3.06813 -0.00007 0.00000 0.00732 0.00731 -3.06083 D24 -0.97284 0.00008 0.00000 0.01034 0.01033 -0.96251 D25 3.07726 0.00007 0.00000 0.01527 0.01526 3.09252 D26 -0.95138 -0.00022 0.00000 0.00910 0.00909 -0.94229 D27 1.14392 -0.00007 0.00000 0.01212 0.01212 1.15603 D28 -1.14516 0.00001 0.00000 0.01103 0.01105 -1.13411 D29 1.10939 -0.00028 0.00000 0.00486 0.00488 1.11427 D30 -3.07850 -0.00014 0.00000 0.00788 0.00791 -3.07060 D31 2.95921 0.00004 0.00000 0.00180 0.00180 2.96102 D32 0.08217 -0.00006 0.00000 -0.00938 -0.00938 0.07279 D33 -0.61095 0.00007 0.00000 0.00273 0.00274 -0.60821 D34 2.79519 -0.00002 0.00000 -0.00845 -0.00844 2.78675 D35 1.13158 -0.00026 0.00000 0.00341 0.00341 1.13499 D36 -1.74546 -0.00036 0.00000 -0.00777 -0.00777 -1.75323 D37 -1.55590 0.00008 0.00000 0.01937 0.01938 -1.53652 D38 2.72881 0.00006 0.00000 0.01852 0.01852 2.74733 D39 0.54770 -0.00002 0.00000 0.01528 0.01528 0.56298 D40 1.16702 0.00011 0.00000 0.01966 0.01966 1.18668 D41 -0.83146 0.00009 0.00000 0.01880 0.01880 -0.81266 D42 -3.01257 0.00000 0.00000 0.01557 0.01556 -2.99701 D43 2.94279 0.00004 0.00000 0.01947 0.01947 2.96226 D44 0.94431 0.00003 0.00000 0.01862 0.01861 0.96292 D45 -1.23680 -0.00006 0.00000 0.01538 0.01537 -1.22143 D46 -1.00831 0.00001 0.00000 0.01142 0.01142 -0.99688 D47 3.03395 -0.00004 0.00000 0.00893 0.00892 3.04287 D48 0.93237 -0.00005 0.00000 0.00776 0.00776 0.94013 D49 -3.12415 0.00007 0.00000 0.01384 0.01383 -3.11031 D50 0.91811 0.00002 0.00000 0.01134 0.01133 0.92944 D51 -1.18347 0.00001 0.00000 0.01018 0.01017 -1.17331 D52 1.10352 0.00029 0.00000 0.01322 0.01319 1.11671 D53 -1.13740 0.00024 0.00000 0.01072 0.01068 -1.12672 D54 3.04420 0.00023 0.00000 0.00956 0.00952 3.05372 D55 -1.63248 -0.00003 0.00000 0.01362 0.01361 -1.61887 D56 0.04868 0.00006 0.00000 -0.02170 -0.02169 0.02700 D57 -2.02007 -0.00006 0.00000 -0.02386 -0.02384 -2.04392 D58 2.22958 0.00009 0.00000 -0.02221 -0.02220 2.20738 D59 2.13102 -0.00008 0.00000 -0.02633 -0.02634 2.10468 D60 0.06226 -0.00019 0.00000 -0.02850 -0.02850 0.03377 D61 -1.97127 -0.00004 0.00000 -0.02684 -0.02685 -1.99812 D62 -2.12521 -0.00004 0.00000 -0.02487 -0.02487 -2.15008 D63 2.08922 -0.00016 0.00000 -0.02704 -0.02702 2.06220 D64 0.05569 -0.00001 0.00000 -0.02538 -0.02538 0.03031 D65 -0.14828 -0.00001 0.00000 -0.00072 -0.00071 -0.14899 D66 3.00757 -0.00025 0.00000 -0.00569 -0.00568 3.00189 D67 0.15726 -0.00001 0.00000 -0.00006 -0.00006 0.15719 D68 -2.99671 0.00016 0.00000 0.00151 0.00151 -2.99520 D69 0.02716 -0.00014 0.00000 -0.01447 -0.01448 0.01268 D70 -1.79524 0.00025 0.00000 -0.01029 -0.01029 -1.80553 D71 1.83410 0.00011 0.00000 -0.00836 -0.00836 1.82573 D72 1.80624 -0.00019 0.00000 -0.00959 -0.00960 1.79664 D73 -0.01617 0.00020 0.00000 -0.00541 -0.00540 -0.02157 D74 -2.67001 0.00007 0.00000 -0.00348 -0.00348 -2.67350 D75 -1.79211 -0.00038 0.00000 -0.00753 -0.00754 -1.79965 D76 2.66867 0.00002 0.00000 -0.00335 -0.00334 2.66533 D77 0.01482 -0.00012 0.00000 -0.00142 -0.00142 0.01340 D78 -0.71541 -0.00001 0.00000 0.00241 0.00241 -0.71300 D79 2.93399 0.00024 0.00000 0.00081 0.00080 2.93479 D80 -1.84636 -0.00015 0.00000 0.00178 0.00181 -1.84454 D81 1.27921 0.00012 0.00000 0.00738 0.00741 1.28662 D82 0.08004 0.00011 0.00000 0.00138 0.00137 0.08141 D83 -3.07759 0.00038 0.00000 0.00698 0.00697 -3.07061 D84 2.80051 -0.00005 0.00000 0.00333 0.00333 2.80384 D85 -0.35712 0.00023 0.00000 0.00894 0.00893 -0.34819 D86 1.83121 0.00015 0.00000 0.00195 0.00194 1.83315 D87 -1.29651 -0.00005 0.00000 0.00020 0.00018 -1.29633 D88 -0.10479 0.00009 0.00000 0.00099 0.00099 -0.10380 D89 3.05067 -0.00011 0.00000 -0.00077 -0.00077 3.04990 D90 -2.79976 0.00007 0.00000 0.00532 0.00533 -2.79443 D91 0.35570 -0.00013 0.00000 0.00357 0.00358 0.35927 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.043589 0.001800 NO RMS Displacement 0.010861 0.001200 NO Predicted change in Energy=-4.120687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294008 1.611487 0.287422 2 6 0 -0.984136 1.406293 -0.225165 3 6 0 0.782829 -0.675564 -0.261641 4 6 0 1.202097 0.541332 0.265364 5 1 0 0.653971 2.620945 0.467215 6 1 0 -1.639837 2.262396 -0.367948 7 1 0 1.521107 -1.453975 -0.439479 8 1 0 2.260188 0.727718 0.429407 9 6 0 -0.650148 -1.127745 -0.071064 10 1 0 -0.693596 -1.673908 0.880588 11 1 0 -0.928107 -1.855446 -0.840987 12 6 0 -1.655918 0.062158 -0.028959 13 1 0 -2.142238 0.090420 0.955060 14 1 0 -2.463039 -0.074728 -0.756465 15 8 0 1.669574 1.960837 -2.631147 16 6 0 0.465423 -0.012820 -2.419165 17 6 0 -0.447750 1.039620 -2.387190 18 1 0 0.262528 -1.039132 -2.691670 19 1 0 -1.496379 0.990638 -2.649153 20 6 0 1.807509 0.567011 -2.643170 21 8 0 2.874842 0.038706 -2.804217 22 6 0 0.310128 2.291611 -2.609799 23 8 0 -0.068607 3.424053 -2.745293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392300 0.000000 3 C 2.402295 2.730865 0.000000 4 C 1.403690 2.401747 1.390811 0.000000 5 H 1.086695 2.153640 3.378581 2.160088 0.000000 6 H 2.143117 1.087770 3.809491 3.382268 2.467309 7 H 3.381008 3.808321 1.087477 2.140052 4.263683 8 H 2.160341 3.378544 2.151589 1.086833 2.483077 9 C 2.919475 2.560594 1.514665 2.515912 4.005390 10 H 3.481526 3.285535 2.116886 2.979839 4.520241 11 H 3.845321 3.319837 2.157560 3.392097 4.924677 12 C 2.510523 1.515416 2.558488 2.912814 3.482695 13 H 2.948674 2.113209 3.259311 3.444354 3.802675 14 H 3.396223 2.159365 3.337891 3.854464 4.298814 15 O 3.245347 3.624699 3.653970 3.259342 3.326716 16 C 3.161230 2.988100 2.279230 2.838392 3.911964 17 C 2.833865 2.257546 2.995688 3.163279 3.444127 18 H 3.987702 3.690247 2.511561 3.482055 4.850562 19 H 3.494912 2.512146 3.697463 3.997256 4.122336 20 C 3.459767 3.787403 2.875003 2.970985 3.901767 21 O 4.323491 4.838750 3.369183 3.531718 4.722551 22 C 2.976024 2.854012 3.813322 3.482190 3.113632 23 O 3.551654 3.355681 4.868299 4.357617 3.389293 6 7 8 9 10 6 H 0.000000 7 H 4.879355 0.000000 8 H 4.266287 2.461907 0.000000 9 C 3.544105 2.226322 3.487588 0.000000 10 H 4.236591 2.587635 3.833563 1.098100 0.000000 11 H 4.205585 2.514168 4.295563 1.095258 1.746932 12 C 2.226257 3.544105 3.998619 1.558594 2.183406 13 H 2.592342 4.213074 4.479264 2.182473 2.284067 14 H 2.508138 4.228029 4.935493 2.205718 2.892793 15 O 4.020599 4.060344 3.352074 4.634056 5.579268 16 C 3.717018 2.666562 3.447309 2.828628 3.871809 17 C 2.644540 3.726660 3.919621 3.178502 4.254650 18 H 4.463045 2.613136 4.105304 2.776401 3.752085 19 H 2.615691 4.468111 4.863995 3.442411 4.494812 20 C 4.464881 3.003775 3.109899 3.940559 4.867659 21 O 5.591290 3.106876 3.362864 4.610454 5.407825 22 C 2.971383 4.495128 3.935132 4.365696 5.377323 23 O 3.077333 5.624867 4.772026 5.311172 6.287036 11 12 13 14 15 11 H 0.000000 12 C 2.205970 0.000000 13 H 2.913124 1.097997 0.000000 14 H 2.352471 1.095194 1.749144 0.000000 15 O 4.951428 4.629824 5.557810 4.973575 0.000000 16 C 2.797828 3.196685 4.265671 3.368130 2.321689 17 C 3.317062 2.824245 3.865605 2.821777 2.321900 18 H 2.347128 3.461691 4.511920 3.479053 3.314100 19 H 3.419444 2.784411 3.770660 2.377331 3.311325 20 C 4.074280 4.368558 5.364223 4.712649 1.400687 21 O 4.680225 5.313228 6.269443 5.718315 2.275348 22 C 4.675468 3.936564 4.854643 4.089604 1.399271 23 O 5.677872 4.604385 5.394966 4.682970 2.274929 16 17 18 19 20 16 C 0.000000 17 C 1.393750 0.000000 18 H 1.081083 2.217750 0.000000 19 H 2.215512 1.081964 2.686174 0.000000 20 C 1.479046 2.318421 2.229128 3.330942 0.000000 21 O 2.440536 3.495047 2.828177 4.476359 1.201766 22 C 2.317512 1.480343 3.332089 2.226555 2.284186 23 O 3.493372 2.440800 4.475773 2.822992 3.419493 21 22 23 21 O 0.000000 22 C 3.419230 0.000000 23 O 4.486417 1.201759 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909725 -0.686913 1.465153 2 6 0 1.287687 -1.365899 0.309895 3 6 0 1.324635 1.364612 0.286123 4 6 0 0.926426 0.716601 1.450540 5 1 0 0.387033 -1.212036 2.260103 6 1 0 1.122129 -2.439320 0.249874 7 1 0 1.180020 2.439500 0.206703 8 1 0 0.417611 1.270725 2.234925 9 6 0 2.404984 0.757322 -0.584656 10 1 0 3.369054 1.123154 -0.207086 11 1 0 2.328127 1.134679 -1.609978 12 6 0 2.397117 -0.800952 -0.554101 13 1 0 3.344287 -1.159475 -0.129922 14 1 0 2.347131 -1.217301 -1.565834 15 8 0 -2.066512 0.006632 0.372774 16 6 0 -0.381221 0.694019 -1.068591 17 6 0 -0.379926 -0.699692 -1.058223 18 1 0 0.001947 1.336889 -1.848746 19 1 0 -0.010565 -1.349244 -1.840720 20 6 0 -1.498550 1.145994 -0.211346 21 8 0 -1.915367 2.249287 0.019414 22 6 0 -1.509680 -1.138163 -0.208039 23 8 0 -1.939865 -2.237063 0.019082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244567 0.8512546 0.6484228 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9268599535 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= 215 RedAO= T EigKep= 8.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001912 0.000372 0.000636 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.683347855 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.000073881 -0.000202724 -0.000409966 2 6 0.000209093 -0.000045547 0.000399963 3 6 0.000353623 0.000060975 -0.000237345 4 6 -0.000592245 0.000268858 0.000684897 5 1 -0.000014300 -0.000047008 0.000035780 6 1 0.000208700 -0.000081569 0.000268222 7 1 -0.000052610 -0.000077705 0.000069129 8 1 -0.000164859 -0.000038301 0.000083510 9 6 -0.000046166 0.000249012 -0.000127025 10 1 0.000111254 0.000127943 0.000018770 11 1 0.000004337 0.000079744 -0.000034154 12 6 0.000071837 0.000028001 -0.000131867 13 1 -0.000178834 -0.000065216 -0.000094420 14 1 0.000114332 -0.000055510 -0.000049894 15 8 0.000103542 -0.000107787 0.000154357 16 6 0.000103929 0.000265536 0.000749683 17 6 0.000045930 0.000154697 -0.000757831 18 1 0.000032169 -0.000214197 -0.000324847 19 1 -0.000057383 -0.000041708 0.000417184 20 6 -0.000151236 -0.000110259 -0.000355441 21 8 0.000045743 -0.000026021 -0.000243245 22 6 -0.000087292 -0.000082141 0.000014966 23 8 0.000014315 -0.000039074 -0.000130426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757831 RMS 0.000233273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395707 RMS 0.000138505 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 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 --- -0.02862 0.00015 0.00416 0.01170 0.01200 Eigenvalues --- 0.01454 0.01505 0.01548 0.01847 0.02031 Eigenvalues --- 0.02261 0.02624 0.02949 0.03092 0.03334 Eigenvalues --- 0.03477 0.03950 0.04282 0.04368 0.04565 Eigenvalues --- 0.04688 0.05301 0.05654 0.06339 0.08188 Eigenvalues --- 0.08372 0.08685 0.08834 0.09313 0.11188 Eigenvalues --- 0.11238 0.11441 0.11891 0.13220 0.14492 Eigenvalues --- 0.15147 0.17876 0.18988 0.21678 0.23068 Eigenvalues --- 0.24681 0.24979 0.25670 0.27158 0.28533 Eigenvalues --- 0.29333 0.30214 0.31492 0.31754 0.32882 Eigenvalues --- 0.32928 0.33185 0.34155 0.35869 0.35883 Eigenvalues --- 0.36001 0.36690 0.46163 0.48842 0.52652 Eigenvalues --- 0.57561 0.93165 0.941951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R12 R2 1 0.55739 0.47789 -0.19833 0.16256 0.15316 D33 D74 D39 D37 D5 1 0.14791 -0.14302 -0.13399 -0.12748 -0.12382 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05006 -0.06859 -0.00005 -0.02862 2 R2 -0.03907 0.15316 -0.00017 0.00015 3 R3 -0.00024 -0.00052 0.00006 0.00416 4 R4 0.00158 0.00388 0.00003 0.01170 5 R5 0.02221 -0.01189 -0.00003 0.01200 6 R6 -0.38445 0.47789 -0.00014 0.01454 7 R7 0.05796 -0.07598 -0.00008 0.01505 8 R8 0.00236 -0.00002 -0.00008 0.01548 9 R9 0.01719 -0.01533 -0.00009 0.01847 10 R10 -0.47682 0.55739 0.00002 0.02031 11 R11 -0.00030 0.00140 0.00001 0.02261 12 R12 -0.05042 0.16256 0.00000 0.02624 13 R13 -0.00182 0.00075 -0.00007 0.02949 14 R14 0.00057 -0.00007 -0.00008 0.03092 15 R15 0.00160 0.01441 0.00023 0.03334 16 R16 -0.00178 0.00025 0.00006 0.03477 17 R17 0.00060 0.00285 -0.00003 0.03950 18 R18 0.00426 0.00626 -0.00008 0.04282 19 R19 0.00421 -0.00225 0.00001 0.04368 20 R20 0.06365 -0.08336 -0.00009 0.04565 21 R21 0.00887 0.00182 -0.00017 0.04688 22 R22 0.01690 -0.01184 -0.00027 0.05301 23 R23 0.00643 -0.00654 -0.00001 0.05654 24 R24 0.01423 0.00410 0.00009 0.06339 25 R25 -0.00181 0.00164 -0.00014 0.08188 26 R26 -0.00181 0.00082 -0.00004 0.08372 27 A1 -0.01349 0.01571 -0.00019 0.08685 28 A2 0.00606 0.00681 -0.00005 0.08834 29 A3 0.02054 -0.02232 0.00025 0.09313 30 A4 -0.00617 0.03372 -0.00002 0.11188 31 A5 -0.04000 0.02805 -0.00017 0.11238 32 A6 0.02517 -0.07917 -0.00008 0.11441 33 A7 -0.01333 -0.01374 -0.00017 0.11891 34 A8 0.07791 -0.02101 -0.00028 0.13220 35 A9 0.03226 -0.00863 -0.00026 0.14492 36 A10 -0.00417 0.01375 -0.00022 0.15147 37 A11 -0.04075 0.03288 0.00017 0.17876 38 A12 0.05537 -0.10135 0.00031 0.18988 39 A13 -0.01076 0.01735 0.00004 0.21678 40 A14 0.02759 -0.02092 -0.00045 0.23068 41 A15 0.04955 -0.02913 -0.00027 0.24681 42 A16 -0.00678 0.01220 -0.00001 0.24979 43 A17 0.01490 -0.01310 -0.00024 0.25670 44 A18 0.00441 0.00734 -0.00051 0.27158 45 A19 -0.05572 0.04388 0.00025 0.28533 46 A20 0.00673 -0.01665 -0.00015 0.29333 47 A21 -0.00371 -0.00530 -0.00031 0.30214 48 A22 -0.01239 0.03198 0.00000 0.31492 49 A23 0.00645 -0.00039 -0.00010 0.31754 50 A24 0.00625 -0.01184 0.00016 0.32882 51 A25 -0.00155 -0.00081 0.00012 0.32928 52 A26 -0.00695 0.02276 0.00005 0.33185 53 A27 0.00663 -0.00862 0.00002 0.34155 54 A28 -0.00632 -0.00799 -0.00010 0.35869 55 A29 0.00414 -0.00484 0.00011 0.35883 56 A30 -0.00254 0.00088 -0.00024 0.36001 57 A31 0.00653 -0.00438 -0.00037 0.36690 58 A32 0.01556 -0.01014 -0.00006 0.46163 59 A33 0.00629 -0.00539 0.00010 0.48842 60 A34 0.09498 -0.07391 -0.00059 0.52652 61 A35 0.04509 -0.03269 -0.00101 0.57561 62 A36 -0.04163 0.01041 0.00009 0.93165 63 A37 -0.01202 0.01058 0.00004 0.94195 64 A38 -0.01499 0.03279 0.000001000.00000 65 A39 0.03212 -0.01256 0.000001000.00000 66 A40 0.06727 -0.05642 0.000001000.00000 67 A41 0.04909 -0.04340 0.000001000.00000 68 A42 -0.04544 0.01724 0.000001000.00000 69 A43 -0.00385 0.01705 0.000001000.00000 70 A44 -0.02452 0.02172 0.000001000.00000 71 A45 -0.01950 0.05793 0.000001000.00000 72 A46 0.00566 0.00002 0.000001000.00000 73 A47 0.00118 -0.00080 0.000001000.00000 74 A48 -0.00681 0.00094 0.000001000.00000 75 A49 0.00210 -0.00788 0.000001000.00000 76 A50 0.00258 0.00473 0.000001000.00000 77 A51 -0.00468 0.00340 0.000001000.00000 78 D1 -0.04163 -0.00779 0.000001000.00000 79 D2 0.10675 -0.12136 0.000001000.00000 80 D3 0.06441 -0.07104 0.000001000.00000 81 D4 0.01769 -0.01025 0.000001000.00000 82 D5 0.16608 -0.12382 0.000001000.00000 83 D6 0.12374 -0.07349 0.000001000.00000 84 D7 -0.00195 -0.01263 0.000001000.00000 85 D8 0.05372 0.01678 0.000001000.00000 86 D9 -0.05887 -0.01460 0.000001000.00000 87 D10 -0.00320 0.01480 0.000001000.00000 88 D11 0.11827 -0.08718 0.000001000.00000 89 D12 -0.03299 0.03353 0.000001000.00000 90 D13 -0.09807 0.11185 0.000001000.00000 91 D14 -0.09269 0.11366 0.000001000.00000 92 D15 -0.08451 0.09968 0.000001000.00000 93 D16 0.04472 -0.01068 0.000001000.00000 94 D17 0.05011 -0.00887 0.000001000.00000 95 D18 0.05829 -0.02284 0.000001000.00000 96 D19 -0.05822 0.02039 0.000001000.00000 97 D20 -0.05284 0.02220 0.000001000.00000 98 D21 -0.04466 0.00823 0.000001000.00000 99 D22 0.00232 0.02651 0.000001000.00000 100 D23 -0.01064 0.01862 0.000001000.00000 101 D24 -0.02082 0.02814 0.000001000.00000 102 D25 0.02428 0.03466 0.000001000.00000 103 D26 0.01131 0.02677 0.000001000.00000 104 D27 0.00113 0.03628 0.000001000.00000 105 D28 0.03100 0.01508 0.000001000.00000 106 D29 0.01804 0.00719 0.000001000.00000 107 D30 0.00786 0.01671 0.000001000.00000 108 D31 0.03780 -0.02245 0.000001000.00000 109 D32 -0.01958 -0.04889 0.000001000.00000 110 D33 -0.10934 0.14791 0.000001000.00000 111 D34 -0.16672 0.12146 0.000001000.00000 112 D35 -0.02728 0.05994 0.000001000.00000 113 D36 -0.08466 0.03350 0.000001000.00000 114 D37 0.10052 -0.12748 0.000001000.00000 115 D38 0.09106 -0.11513 0.000001000.00000 116 D39 0.10529 -0.13399 0.000001000.00000 117 D40 -0.04165 0.03821 0.000001000.00000 118 D41 -0.05111 0.05057 0.000001000.00000 119 D42 -0.03688 0.03171 0.000001000.00000 120 D43 0.01389 0.00222 0.000001000.00000 121 D44 0.00444 0.01458 0.000001000.00000 122 D45 0.01867 -0.00428 0.000001000.00000 123 D46 0.03269 -0.03460 0.000001000.00000 124 D47 0.03994 -0.01664 0.000001000.00000 125 D48 0.03825 -0.03683 0.000001000.00000 126 D49 0.01519 -0.01674 0.000001000.00000 127 D50 0.02245 0.00122 0.000001000.00000 128 D51 0.02075 -0.01897 0.000001000.00000 129 D52 0.01140 -0.02504 0.000001000.00000 130 D53 0.01865 -0.00708 0.000001000.00000 131 D54 0.01696 -0.02727 0.000001000.00000 132 D55 0.20523 -0.09757 0.000001000.00000 133 D56 -0.00613 0.01141 0.000001000.00000 134 D57 -0.01285 0.01118 0.000001000.00000 135 D58 -0.02185 0.01896 0.000001000.00000 136 D59 -0.00131 0.00279 0.000001000.00000 137 D60 -0.00803 0.00255 0.000001000.00000 138 D61 -0.01703 0.01033 0.000001000.00000 139 D62 0.00945 -0.00534 0.000001000.00000 140 D63 0.00273 -0.00558 0.000001000.00000 141 D64 -0.00628 0.00220 0.000001000.00000 142 D65 0.04081 0.05086 0.000001000.00000 143 D66 0.03730 0.03453 0.000001000.00000 144 D67 -0.04113 -0.05825 0.000001000.00000 145 D68 -0.04118 -0.03711 0.000001000.00000 146 D69 -0.01837 0.00218 0.000001000.00000 147 D70 -0.11273 0.07987 0.000001000.00000 148 D71 0.04808 -0.04474 0.000001000.00000 149 D72 0.09409 -0.09611 0.000001000.00000 150 D73 -0.00027 -0.01842 0.000001000.00000 151 D74 0.16055 -0.14302 0.000001000.00000 152 D75 -0.06666 0.03680 0.000001000.00000 153 D76 -0.16103 0.11448 0.000001000.00000 154 D77 -0.00021 -0.01012 0.000001000.00000 155 D78 0.06720 -0.05637 0.000001000.00000 156 D79 0.24675 -0.19833 0.000001000.00000 157 D80 -0.04680 -0.00759 0.000001000.00000 158 D81 -0.04279 0.01076 0.000001000.00000 159 D82 -0.02566 -0.02333 0.000001000.00000 160 D83 -0.02166 -0.00498 0.000001000.00000 161 D84 -0.18219 0.09275 0.000001000.00000 162 D85 -0.17818 0.11110 0.000001000.00000 163 D86 0.07875 0.01429 0.000001000.00000 164 D87 0.07874 -0.00942 0.000001000.00000 165 D88 0.02611 0.04019 0.000001000.00000 166 D89 0.02610 0.01648 0.000001000.00000 167 D90 0.18171 -0.07317 0.000001000.00000 168 D91 0.18170 -0.09688 0.000001000.00000 RFO step: Lambda0=9.110742594D-08 Lambda=-1.22324346D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05651353 RMS(Int)= 0.00162426 Iteration 2 RMS(Cart)= 0.00209508 RMS(Int)= 0.00046020 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00046019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63107 -0.00038 0.00000 -0.00148 -0.00145 2.62962 R2 2.65259 -0.00035 0.00000 -0.00881 -0.00872 2.64387 R3 2.05356 -0.00004 0.00000 -0.00082 -0.00082 2.05274 R4 2.05559 -0.00030 0.00000 -0.00460 -0.00370 2.05189 R5 2.86372 -0.00021 0.00000 -0.00149 -0.00128 2.86244 R6 4.26614 0.00019 0.00000 -0.02105 -0.02048 4.24566 R7 2.62825 0.00006 0.00000 -0.00387 -0.00383 2.62442 R8 2.05503 0.00001 0.00000 -0.00073 -0.00073 2.05431 R9 2.86230 -0.00025 0.00000 -0.00477 -0.00452 2.85779 R10 4.30712 0.00021 0.00000 0.04040 0.04033 4.34745 R11 2.05382 -0.00015 0.00000 -0.00077 -0.00077 2.05305 R12 8.43393 0.00011 0.00000 -0.08328 -0.08446 8.34947 R13 2.07511 -0.00005 0.00000 0.00008 0.00008 2.07519 R14 2.06974 -0.00004 0.00000 -0.00198 -0.00198 2.06776 R15 2.94532 -0.00034 0.00000 -0.00269 -0.00212 2.94320 R16 2.07491 0.00000 0.00000 -0.00075 -0.00075 2.07416 R17 2.06962 -0.00005 0.00000 0.00013 0.00013 2.06975 R18 2.64691 -0.00015 0.00000 0.00663 0.00683 2.65375 R19 2.64424 0.00003 0.00000 -0.00476 -0.00456 2.63968 R20 2.63381 0.00007 0.00000 0.00115 0.00124 2.63505 R21 2.04295 0.00016 0.00000 -0.00123 -0.00047 2.04248 R22 2.79499 -0.00010 0.00000 -0.01514 -0.01522 2.77977 R23 2.04462 -0.00004 0.00000 0.00067 0.00067 2.04529 R24 2.79744 -0.00008 0.00000 0.00415 0.00407 2.80152 R25 2.27101 0.00008 0.00000 0.00025 0.00025 2.27126 R26 2.27099 -0.00003 0.00000 0.00021 0.00021 2.27120 A1 2.06660 0.00008 0.00000 0.00275 0.00242 2.06902 A2 2.09659 0.00000 0.00000 -0.00379 -0.00364 2.09295 A3 2.09037 -0.00006 0.00000 -0.00182 -0.00168 2.08868 A4 2.07797 -0.00011 0.00000 -0.00084 -0.00109 2.07688 A5 2.08289 0.00008 0.00000 0.01093 0.01031 2.09320 A6 1.72987 0.00027 0.00000 -0.00293 -0.00292 1.72694 A7 2.03515 0.00002 0.00000 -0.00644 -0.00560 2.02956 A8 1.71666 0.00000 0.00000 0.00040 0.00106 1.71772 A9 1.65616 -0.00026 0.00000 -0.00581 -0.00645 1.64971 A10 2.07556 0.00017 0.00000 0.00539 0.00539 2.08094 A11 2.09293 -0.00020 0.00000 -0.01635 -0.01702 2.07590 A12 1.71757 0.00037 0.00000 0.00203 0.00228 1.71986 A13 2.03663 -0.00001 0.00000 0.00724 0.00794 2.04456 A14 1.71922 0.00000 0.00000 -0.00261 -0.00251 1.71671 A15 1.64502 -0.00029 0.00000 0.00926 0.00881 1.65383 A16 2.06916 -0.00003 0.00000 0.00174 0.00140 2.07056 A17 2.09059 -0.00001 0.00000 -0.00408 -0.00391 2.08669 A18 2.09523 0.00002 0.00000 -0.00004 0.00007 2.09531 A19 0.69070 0.00000 0.00000 0.00084 0.00103 0.69174 A20 1.87021 -0.00009 0.00000 -0.00864 -0.00800 1.86221 A21 1.92837 -0.00010 0.00000 0.00586 0.00651 1.93488 A22 1.96707 0.00020 0.00000 0.00375 0.00168 1.96875 A23 1.84285 0.00009 0.00000 0.00449 0.00419 1.84704 A24 1.90792 -0.00010 0.00000 -0.00167 -0.00111 1.90680 A25 1.94171 -0.00001 0.00000 -0.00405 -0.00341 1.93830 A26 1.96882 -0.00014 0.00000 -0.00054 -0.00263 1.96619 A27 1.86455 0.00008 0.00000 0.00723 0.00780 1.87235 A28 1.93002 0.00008 0.00000 -0.00459 -0.00387 1.92616 A29 1.90676 0.00001 0.00000 0.00216 0.00285 1.90961 A30 1.94143 0.00003 0.00000 -0.00057 -0.00006 1.94136 A31 1.84639 -0.00005 0.00000 -0.00343 -0.00374 1.84265 A32 1.90820 -0.00004 0.00000 -0.00041 -0.00020 1.90800 A33 1.86408 -0.00015 0.00000 0.00176 0.00033 1.86441 A34 1.55949 0.00005 0.00000 0.00687 0.00743 1.56693 A35 1.70217 0.00031 0.00000 -0.02165 -0.02096 1.68121 A36 2.21389 0.00003 0.00000 0.00136 0.00152 2.21542 A37 1.87755 0.00006 0.00000 0.00607 0.00620 1.88375 A38 2.09936 -0.00019 0.00000 -0.00290 -0.00319 2.09617 A39 1.87579 0.00001 0.00000 -0.00302 -0.00395 1.87184 A40 1.57975 -0.00026 0.00000 -0.01413 -0.01367 1.56607 A41 1.69944 0.00026 0.00000 0.03535 0.03579 1.73522 A42 2.20839 0.00013 0.00000 0.00141 0.00118 2.20957 A43 1.87523 -0.00013 0.00000 -0.00482 -0.00474 1.87049 A44 2.09216 0.00001 0.00000 -0.00340 -0.00333 2.08883 A45 0.71741 -0.00001 0.00000 0.03777 0.03775 0.75515 A46 1.87492 0.00001 0.00000 -0.00144 -0.00168 1.87323 A47 2.12476 -0.00002 0.00000 -0.00289 -0.00282 2.12195 A48 2.28346 0.00001 0.00000 0.00422 0.00431 2.28777 A49 1.87524 0.00008 0.00000 0.00035 0.00014 1.87538 A50 2.12612 -0.00005 0.00000 0.00283 0.00293 2.12905 A51 2.28177 -0.00003 0.00000 -0.00317 -0.00307 2.27870 D1 -2.96458 -0.00010 0.00000 -0.00330 -0.00352 -2.96811 D2 0.62787 -0.00008 0.00000 -0.01054 -0.01103 0.61684 D3 -1.13331 0.00004 0.00000 -0.00490 -0.00441 -1.13772 D4 -0.08258 0.00000 0.00000 -0.01581 -0.01594 -0.09853 D5 -2.77332 0.00002 0.00000 -0.02305 -0.02345 -2.79677 D6 1.74869 0.00014 0.00000 -0.01741 -0.01683 1.73186 D7 -0.00466 0.00020 0.00000 -0.02464 -0.02453 -0.02920 D8 2.88425 0.00012 0.00000 -0.03510 -0.03498 2.84927 D9 -2.88761 0.00009 0.00000 -0.01188 -0.01185 -2.89945 D10 0.00131 0.00001 0.00000 -0.02233 -0.02229 -0.02098 D11 2.10551 0.00023 0.00000 0.04461 0.04516 2.15067 D12 -1.47485 0.00023 0.00000 0.05603 0.05640 -1.41845 D13 -0.60737 0.00000 0.00000 0.08712 0.08709 -0.52028 D14 1.48799 -0.00002 0.00000 0.09425 0.09423 1.58222 D15 -2.79395 0.00001 0.00000 0.09187 0.09215 -2.70180 D16 2.97429 0.00006 0.00000 0.07878 0.07878 3.05307 D17 -1.21354 0.00003 0.00000 0.08590 0.08592 -1.12762 D18 0.78771 0.00006 0.00000 0.08352 0.08384 0.87154 D19 1.19600 0.00019 0.00000 0.08265 0.08202 1.27802 D20 -2.99183 0.00016 0.00000 0.08977 0.08916 -2.90267 D21 -0.99059 0.00019 0.00000 0.08739 0.08707 -0.90351 D22 0.97398 -0.00006 0.00000 0.06181 0.06192 1.03590 D23 -3.06083 -0.00003 0.00000 0.05672 0.05669 -3.00414 D24 -0.96251 -0.00003 0.00000 0.05412 0.05411 -0.90839 D25 3.09252 -0.00011 0.00000 0.06025 0.06028 -3.13038 D26 -0.94229 -0.00007 0.00000 0.05516 0.05505 -0.88723 D27 1.15603 -0.00007 0.00000 0.05256 0.05248 1.20851 D28 -1.13411 -0.00014 0.00000 0.05249 0.05337 -1.08074 D29 1.11427 -0.00011 0.00000 0.04740 0.04814 1.16241 D30 -3.07060 -0.00011 0.00000 0.04480 0.04557 -3.02503 D31 2.96102 0.00002 0.00000 -0.00356 -0.00352 2.95750 D32 0.07279 0.00011 0.00000 0.00752 0.00757 0.08036 D33 -0.60821 -0.00008 0.00000 -0.01140 -0.01101 -0.61922 D34 2.78675 0.00000 0.00000 -0.00031 0.00008 2.78683 D35 1.13499 -0.00025 0.00000 -0.00332 -0.00357 1.13143 D36 -1.75323 -0.00017 0.00000 0.00776 0.00752 -1.74571 D37 -1.53652 0.00006 0.00000 0.09194 0.09193 -1.44459 D38 2.74733 0.00005 0.00000 0.08840 0.08810 2.83543 D39 0.56298 0.00000 0.00000 0.08638 0.08626 0.64924 D40 1.18668 0.00001 0.00000 0.08400 0.08416 1.27084 D41 -0.81266 0.00000 0.00000 0.08046 0.08033 -0.73233 D42 -2.99701 -0.00006 0.00000 0.07844 0.07849 -2.91852 D43 2.96226 -0.00015 0.00000 0.08724 0.08751 3.04977 D44 0.96292 -0.00016 0.00000 0.08371 0.08368 1.04660 D45 -1.22143 -0.00022 0.00000 0.08169 0.08184 -1.13959 D46 -0.99688 0.00025 0.00000 0.06492 0.06478 -0.93210 D47 3.04287 0.00023 0.00000 0.06047 0.06024 3.10311 D48 0.94013 0.00040 0.00000 0.06380 0.06375 1.00388 D49 -3.11031 -0.00003 0.00000 0.05943 0.05921 -3.05110 D50 0.92944 -0.00005 0.00000 0.05499 0.05467 0.98411 D51 -1.17331 0.00012 0.00000 0.05831 0.05819 -1.11512 D52 1.11671 0.00004 0.00000 0.05051 0.04965 1.16636 D53 -1.12672 0.00003 0.00000 0.04607 0.04511 -1.08161 D54 3.05372 0.00019 0.00000 0.04940 0.04862 3.10234 D55 -1.61887 -0.00024 0.00000 0.03953 0.03938 -1.57949 D56 0.02700 -0.00002 0.00000 -0.11606 -0.11608 -0.08909 D57 -2.04392 -0.00004 0.00000 -0.12624 -0.12614 -2.17005 D58 2.20738 0.00000 0.00000 -0.12302 -0.12327 2.08412 D59 2.10468 -0.00008 0.00000 -0.12565 -0.12580 1.97888 D60 0.03377 -0.00009 0.00000 -0.13583 -0.13585 -0.10209 D61 -1.99812 -0.00006 0.00000 -0.13262 -0.13298 -2.13110 D62 -2.15008 -0.00004 0.00000 -0.12354 -0.12335 -2.27342 D63 2.06220 -0.00005 0.00000 -0.13371 -0.13340 1.92880 D64 0.03031 -0.00001 0.00000 -0.13050 -0.13053 -0.10022 D65 -0.14899 -0.00008 0.00000 -0.00609 -0.00579 -0.15478 D66 3.00189 -0.00012 0.00000 0.00537 0.00574 3.00763 D67 0.15719 0.00003 0.00000 -0.00135 -0.00160 0.15559 D68 -2.99520 0.00012 0.00000 -0.00092 -0.00125 -2.99645 D69 0.01268 -0.00004 0.00000 -0.06989 -0.06972 -0.05703 D70 -1.80553 0.00023 0.00000 -0.04904 -0.04865 -1.85417 D71 1.82573 0.00021 0.00000 -0.03335 -0.03304 1.79270 D72 1.79664 -0.00008 0.00000 -0.05860 -0.05877 1.73787 D73 -0.02157 0.00019 0.00000 -0.03776 -0.03770 -0.05927 D74 -2.67350 0.00017 0.00000 -0.02207 -0.02209 -2.69558 D75 -1.79965 -0.00035 0.00000 -0.04873 -0.04879 -1.84844 D76 2.66533 -0.00008 0.00000 -0.02788 -0.02772 2.63760 D77 0.01340 -0.00010 0.00000 -0.01219 -0.01212 0.00129 D78 -0.71300 -0.00005 0.00000 0.01168 0.01190 -0.70110 D79 2.93479 0.00018 0.00000 -0.00153 -0.00147 2.93332 D80 -1.84454 0.00015 0.00000 0.01628 0.01734 -1.82721 D81 1.28662 0.00018 0.00000 0.00334 0.00425 1.29087 D82 0.08141 0.00012 0.00000 0.01137 0.01114 0.09255 D83 -3.07061 0.00016 0.00000 -0.00157 -0.00195 -3.07256 D84 2.80384 -0.00007 0.00000 0.02158 0.02154 2.82537 D85 -0.34819 -0.00003 0.00000 0.00864 0.00845 -0.33974 D86 1.83315 0.00013 0.00000 0.01763 0.01696 1.85011 D87 -1.29633 0.00003 0.00000 0.01709 0.01651 -1.27982 D88 -0.10380 0.00005 0.00000 0.00849 0.00855 -0.09525 D89 3.04990 -0.00005 0.00000 0.00795 0.00810 3.05800 D90 -2.79443 -0.00001 0.00000 0.02129 0.02133 -2.77310 D91 0.35927 -0.00011 0.00000 0.02075 0.02088 0.38015 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.209291 0.001800 NO RMS Displacement 0.056464 0.001200 NO Predicted change in Energy=-8.141105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270608 1.606533 0.303285 2 6 0 -1.001238 1.387794 -0.217226 3 6 0 0.800399 -0.662571 -0.261404 4 6 0 1.198395 0.560097 0.263387 5 1 0 0.611343 2.620364 0.493043 6 1 0 -1.672015 2.232705 -0.340424 7 1 0 1.549821 -1.425175 -0.457802 8 1 0 2.254260 0.774363 0.403234 9 6 0 -0.617585 -1.132931 -0.026752 10 1 0 -0.635676 -1.596140 0.968750 11 1 0 -0.886212 -1.926812 -0.730235 12 6 0 -1.654047 0.028734 -0.071539 13 1 0 -2.228336 0.041510 0.863745 14 1 0 -2.390705 -0.127401 -0.866876 15 8 0 1.700296 1.924911 -2.641904 16 6 0 0.424015 0.003166 -2.431140 17 6 0 -0.449233 1.088798 -2.374444 18 1 0 0.177761 -1.015246 -2.696469 19 1 0 -1.499097 1.086885 -2.637502 20 6 0 1.777641 0.523210 -2.678248 21 8 0 2.820658 -0.045036 -2.862013 22 6 0 0.359315 2.312576 -2.589900 23 8 0 0.024082 3.461574 -2.699024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391535 0.000000 3 C 2.397579 2.729806 0.000000 4 C 1.399074 2.398844 1.388785 0.000000 5 H 1.086261 2.150379 3.373810 2.154547 0.000000 6 H 2.140149 1.085815 3.808109 3.376604 2.461437 7 H 3.377409 3.805072 1.087093 2.141242 4.260426 8 H 2.153456 3.370391 2.149473 1.086425 2.472845 9 C 2.898702 2.556859 1.512275 2.499662 3.983425 10 H 3.394305 3.231724 2.108824 2.917312 4.422699 11 H 3.858876 3.356043 2.159343 3.393757 4.941244 12 C 2.516791 1.514737 2.557001 2.920778 3.488165 13 H 3.001355 2.118195 3.306799 3.517363 3.853789 14 H 3.385024 2.156034 3.291830 3.825152 4.290908 15 O 3.289303 3.669583 3.629278 3.248898 3.390776 16 C 3.173547 2.974888 2.300571 2.858376 3.928825 17 C 2.820719 2.246708 3.015595 3.154736 3.419503 18 H 3.985081 3.648464 2.538031 3.504875 4.855784 19 H 3.471328 2.489206 3.740871 3.996139 4.075025 20 C 3.512020 3.811339 2.863951 2.998351 3.976857 21 O 4.387431 4.863619 3.350518 3.572962 4.820978 22 C 2.979410 2.887197 3.803675 3.452026 3.108503 23 O 3.537770 3.392811 4.853167 4.309694 3.352879 6 7 8 9 10 6 H 0.000000 7 H 4.875868 0.000000 8 H 4.253872 2.464870 0.000000 9 C 3.540864 2.229093 3.474212 0.000000 10 H 4.177079 2.615469 3.780320 1.098142 0.000000 11 H 4.251003 2.502022 4.294609 1.094210 1.748904 12 C 2.220385 3.539466 4.007023 1.557474 2.181627 13 H 2.561416 4.262877 4.565393 2.183304 2.286808 14 H 2.522650 4.168849 4.899190 2.204735 2.933743 15 O 4.094389 4.002001 3.302045 4.643488 5.558002 16 C 3.706113 2.683591 3.460956 2.855999 3.903842 17 C 2.634569 3.740293 3.888862 3.236678 4.291923 18 H 4.418349 2.657484 4.137960 2.788156 3.799073 19 H 2.572814 4.511921 4.840603 3.538455 4.577027 20 C 4.504211 2.962851 3.128223 3.938317 4.859665 21 O 5.632994 3.049597 3.413805 4.587345 5.387663 22 C 3.031966 4.464742 3.862094 4.404041 5.378853 23 O 3.154339 5.588494 4.671060 5.353714 6.282382 11 12 13 14 15 11 H 0.000000 12 C 2.201730 0.000000 13 H 2.866420 1.097601 0.000000 14 H 2.349480 1.095264 1.746408 0.000000 15 O 5.017995 4.631833 5.592041 4.909073 0.000000 16 C 2.886969 3.144314 4.229977 3.222828 2.316552 17 C 3.462410 2.806899 3.840298 2.742483 2.321873 18 H 2.414347 3.366849 4.425061 3.276080 3.311436 19 H 3.618794 2.779902 3.726034 2.324773 3.307329 20 C 4.110168 4.337732 5.368948 4.591239 1.404303 21 O 4.671878 5.274009 6.275437 5.580830 2.276916 22 C 4.793965 3.951164 4.876611 4.060161 1.396860 23 O 5.808569 4.637260 5.428034 4.697734 2.274707 16 17 18 19 20 16 C 0.000000 17 C 1.394408 0.000000 18 H 1.080835 2.218969 0.000000 19 H 2.217068 1.082320 2.689662 0.000000 20 C 1.470990 2.317575 2.219638 3.325117 0.000000 21 O 2.435543 3.495067 2.820215 4.471234 1.201897 22 C 2.315764 1.482499 3.334474 2.226719 2.285013 23 O 3.491746 2.441197 4.479458 2.821881 3.421898 21 22 23 21 O 0.000000 22 C 3.419150 0.000000 23 O 4.488175 1.201868 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940127 -0.761618 1.430867 2 6 0 1.312067 -1.380753 0.241454 3 6 0 1.311203 1.346836 0.351465 4 6 0 0.922877 0.636490 1.479886 5 1 0 0.434701 -1.333086 2.204127 6 1 0 1.173368 -2.452920 0.140388 7 1 0 1.139941 2.419720 0.314599 8 1 0 0.387011 1.138108 2.280852 9 6 0 2.421770 0.795266 -0.514209 10 1 0 3.367403 1.096741 -0.044309 11 1 0 2.416053 1.265838 -1.502048 12 6 0 2.379637 -0.757053 -0.633602 13 1 0 3.344665 -1.173582 -0.317451 14 1 0 2.250547 -1.071429 -1.674807 15 8 0 -2.071752 0.032772 0.373965 16 6 0 -0.378740 0.689494 -1.064381 17 6 0 -0.395248 -0.704770 -1.053081 18 1 0 0.025853 1.327977 -1.836941 19 1 0 -0.050113 -1.360608 -1.841862 20 6 0 -1.488545 1.162373 -0.222641 21 8 0 -1.890252 2.272159 0.004438 22 6 0 -1.530146 -1.122098 -0.195383 23 8 0 -1.970426 -2.215151 0.040998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252670 0.8483715 0.6467630 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6717252311 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= 215 RedAO= T EigKep= 8.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011183 -0.001261 0.002289 Ang= -1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.683141521 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001947729 0.002731500 -0.000068201 2 6 -0.000362932 -0.000301739 -0.000100662 3 6 0.000086230 -0.000047241 0.000490711 4 6 0.003616825 -0.001626646 -0.001010688 5 1 -0.000108464 0.000315156 0.000381292 6 1 -0.000481524 0.001179954 -0.000060819 7 1 -0.000024824 -0.000136286 0.000051091 8 1 0.000258907 -0.000163917 0.000713066 9 6 -0.000891459 -0.000377430 -0.000388469 10 1 -0.000133387 -0.000325824 -0.000053054 11 1 0.000041007 -0.000395675 -0.000456106 12 6 0.000086294 -0.000101645 0.000001001 13 1 0.000118109 -0.000082453 0.000228860 14 1 -0.000162266 -0.000057079 0.000052199 15 8 0.000502906 0.000053335 -0.000396592 16 6 -0.003487979 -0.001425141 0.000609711 17 6 0.000672531 -0.000352770 -0.001139063 18 1 -0.000443983 -0.000473501 -0.000158797 19 1 0.000157832 -0.000269181 0.000556599 20 6 0.002906854 0.002363440 0.001658224 21 8 -0.000181608 -0.000044842 -0.001011978 22 6 -0.000317254 -0.000450322 0.000149277 23 8 0.000095917 -0.000011693 -0.000047603 ------------------------------------------------------------------- Cartesian Forces: Max 0.003616825 RMS 0.000997068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003445757 RMS 0.000470143 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 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 --- -0.02873 0.00082 0.00339 0.01174 0.01205 Eigenvalues --- 0.01455 0.01500 0.01547 0.01846 0.02038 Eigenvalues --- 0.02255 0.02622 0.02956 0.03093 0.03325 Eigenvalues --- 0.03480 0.03963 0.04306 0.04386 0.04573 Eigenvalues --- 0.04673 0.05297 0.05652 0.06347 0.08184 Eigenvalues --- 0.08374 0.08660 0.08845 0.09313 0.11173 Eigenvalues --- 0.11218 0.11405 0.11879 0.13241 0.14462 Eigenvalues --- 0.15139 0.17868 0.18992 0.21688 0.23093 Eigenvalues --- 0.24699 0.24986 0.25668 0.27137 0.28501 Eigenvalues --- 0.29342 0.30204 0.31493 0.31753 0.32889 Eigenvalues --- 0.32929 0.33187 0.34216 0.35869 0.35883 Eigenvalues --- 0.36002 0.36714 0.46172 0.48842 0.52594 Eigenvalues --- 0.57588 0.93165 0.941951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R2 R12 1 0.56464 0.47252 -0.19418 0.15267 0.14900 D33 D74 D39 D5 D37 1 0.14778 -0.14641 -0.13159 -0.12539 -0.12470 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04995 -0.06827 0.00051 -0.02873 2 R2 -0.03659 0.15267 0.00036 0.00082 3 R3 -0.00005 -0.00058 -0.00037 0.00339 4 R4 0.00409 0.00503 0.00018 0.01174 5 R5 0.02430 -0.01285 0.00015 0.01205 6 R6 -0.37940 0.47252 0.00010 0.01455 7 R7 0.05894 -0.07639 0.00013 0.01500 8 R8 0.00251 0.00000 -0.00086 0.01547 9 R9 0.01621 -0.01341 0.00004 0.01846 10 R10 -0.48474 0.56464 -0.00009 0.02038 11 R11 -0.00012 0.00143 -0.00016 0.02255 12 R12 -0.03004 0.14900 0.00030 0.02622 13 R13 -0.00183 0.00076 0.00042 0.02956 14 R14 0.00102 -0.00017 -0.00001 0.03093 15 R15 0.00231 0.01480 0.00021 0.03325 16 R16 -0.00160 0.00015 -0.00052 0.03480 17 R17 0.00057 0.00290 -0.00058 0.03963 18 R18 0.00214 0.00743 -0.00052 0.04306 19 R19 0.00528 -0.00308 0.00023 0.04386 20 R20 0.06367 -0.08331 -0.00015 0.04573 21 R21 0.00839 0.00392 -0.00016 0.04673 22 R22 0.01973 -0.01174 0.00030 0.05297 23 R23 0.00623 -0.00667 -0.00057 0.05652 24 R24 0.01388 0.00386 -0.00051 0.06347 25 R25 -0.00185 0.00159 0.00016 0.08184 26 R26 -0.00184 0.00083 -0.00040 0.08374 27 A1 -0.01425 0.01530 0.00001 0.08660 28 A2 0.00736 0.00664 0.00054 0.08845 29 A3 0.02114 -0.02204 -0.00086 0.09313 30 A4 -0.00538 0.03394 0.00078 0.11173 31 A5 -0.04133 0.02732 0.00068 0.11218 32 A6 0.02373 -0.07632 0.00083 0.11405 33 A7 -0.01171 -0.01492 0.00008 0.11879 34 A8 0.07728 -0.02134 0.00003 0.13241 35 A9 0.03485 -0.00939 -0.00015 0.14462 36 A10 -0.00574 0.01369 -0.00010 0.15139 37 A11 -0.03790 0.03530 -0.00067 0.17868 38 A12 0.05518 -0.10200 -0.00141 0.18992 39 A13 -0.01234 0.01738 0.00079 0.21688 40 A14 0.02753 -0.02060 0.00290 0.23093 41 A15 0.04788 -0.03154 0.00275 0.24699 42 A16 -0.00665 0.01238 -0.00165 0.24986 43 A17 0.01567 -0.01301 0.00147 0.25668 44 A18 0.00441 0.00748 -0.00005 0.27137 45 A19 -0.05375 0.04482 0.00036 0.28501 46 A20 0.00910 -0.01653 0.00016 0.29342 47 A21 -0.00461 -0.00631 -0.00064 0.30204 48 A22 -0.01455 0.03367 0.00067 0.31493 49 A23 0.00515 0.00000 0.00040 0.31753 50 A24 0.00697 -0.01283 0.00117 0.32889 51 A25 -0.00011 -0.00109 0.00085 0.32929 52 A26 -0.00385 0.02100 0.00086 0.33187 53 A27 0.00399 -0.00895 -0.00041 0.34216 54 A28 -0.00613 -0.00672 -0.00004 0.35869 55 A29 0.00305 -0.00418 0.00006 0.35883 56 A30 -0.00360 0.00124 0.00036 0.36002 57 A31 0.00773 -0.00450 -0.00017 0.36714 58 A32 0.01542 -0.00987 -0.00095 0.46172 59 A33 0.00477 -0.00555 0.00118 0.48842 60 A34 0.09658 -0.07627 -0.00017 0.52594 61 A35 0.04787 -0.03314 -0.00033 0.57588 62 A36 -0.04419 0.01276 0.00018 0.93165 63 A37 -0.01155 0.00924 0.00010 0.94195 64 A38 -0.01219 0.03190 0.000001000.00000 65 A39 0.03396 -0.01288 0.000001000.00000 66 A40 0.06789 -0.05642 0.000001000.00000 67 A41 0.04241 -0.04246 0.000001000.00000 68 A42 -0.04396 0.01526 0.000001000.00000 69 A43 -0.00506 0.01859 0.000001000.00000 70 A44 -0.02544 0.02352 0.000001000.00000 71 A45 -0.02724 0.06101 0.000001000.00000 72 A46 0.00545 0.00060 0.000001000.00000 73 A47 0.00212 -0.00141 0.000001000.00000 74 A48 -0.00745 0.00116 0.000001000.00000 75 A49 0.00328 -0.00874 0.000001000.00000 76 A50 0.00129 0.00554 0.000001000.00000 77 A51 -0.00457 0.00343 0.000001000.00000 78 D1 -0.03975 -0.00910 0.000001000.00000 79 D2 0.10956 -0.12155 0.000001000.00000 80 D3 0.06473 -0.07080 0.000001000.00000 81 D4 0.02180 -0.01294 0.000001000.00000 82 D5 0.17111 -0.12539 0.000001000.00000 83 D6 0.12628 -0.07464 0.000001000.00000 84 D7 0.00410 -0.01547 0.000001000.00000 85 D8 0.06121 0.01450 0.000001000.00000 86 D9 -0.05511 -0.01619 0.000001000.00000 87 D10 0.00199 0.01378 0.000001000.00000 88 D11 0.10916 -0.08448 0.000001000.00000 89 D12 -0.04231 0.03394 0.000001000.00000 90 D13 -0.11744 0.11365 0.000001000.00000 91 D14 -0.11333 0.11523 0.000001000.00000 92 D15 -0.10512 0.10154 0.000001000.00000 93 D16 0.02614 -0.00752 0.000001000.00000 94 D17 0.03025 -0.00594 0.000001000.00000 95 D18 0.03846 -0.01963 0.000001000.00000 96 D19 -0.07722 0.02422 0.000001000.00000 97 D20 -0.07310 0.02579 0.000001000.00000 98 D21 -0.06490 0.01211 0.000001000.00000 99 D22 -0.01210 0.03180 0.000001000.00000 100 D23 -0.02445 0.02291 0.000001000.00000 101 D24 -0.03367 0.03234 0.000001000.00000 102 D25 0.00983 0.04098 0.000001000.00000 103 D26 -0.00252 0.03209 0.000001000.00000 104 D27 -0.01174 0.04152 0.000001000.00000 105 D28 0.01790 0.02021 0.000001000.00000 106 D29 0.00555 0.01132 0.000001000.00000 107 D30 -0.00367 0.02075 0.000001000.00000 108 D31 0.03804 -0.02357 0.000001000.00000 109 D32 -0.02108 -0.05053 0.000001000.00000 110 D33 -0.10588 0.14778 0.000001000.00000 111 D34 -0.16500 0.12082 0.000001000.00000 112 D35 -0.02691 0.05969 0.000001000.00000 113 D36 -0.08604 0.03274 0.000001000.00000 114 D37 0.07876 -0.12470 0.000001000.00000 115 D38 0.06992 -0.11227 0.000001000.00000 116 D39 0.08479 -0.13159 0.000001000.00000 117 D40 -0.06038 0.04209 0.000001000.00000 118 D41 -0.06923 0.05452 0.000001000.00000 119 D42 -0.05435 0.03520 0.000001000.00000 120 D43 -0.00545 0.00488 0.000001000.00000 121 D44 -0.01429 0.01731 0.000001000.00000 122 D45 0.00058 -0.00201 0.000001000.00000 123 D46 0.01693 -0.02875 0.000001000.00000 124 D47 0.02597 -0.01176 0.000001000.00000 125 D48 0.02320 -0.03229 0.000001000.00000 126 D49 0.00105 -0.01067 0.000001000.00000 127 D50 0.01009 0.00632 0.000001000.00000 128 D51 0.00732 -0.01421 0.000001000.00000 129 D52 -0.00123 -0.01823 0.000001000.00000 130 D53 0.00781 -0.00123 0.000001000.00000 131 D54 0.00504 -0.02177 0.000001000.00000 132 D55 0.19547 -0.09353 0.000001000.00000 133 D56 0.02005 0.00658 0.000001000.00000 134 D57 0.01543 0.00727 0.000001000.00000 135 D58 0.00623 0.01458 0.000001000.00000 136 D59 0.02700 -0.00163 0.000001000.00000 137 D60 0.02238 -0.00094 0.000001000.00000 138 D61 0.01318 0.00637 0.000001000.00000 139 D62 0.03742 -0.01000 0.000001000.00000 140 D63 0.03280 -0.00931 0.000001000.00000 141 D64 0.02360 -0.00200 0.000001000.00000 142 D65 0.04152 0.05210 0.000001000.00000 143 D66 0.03571 0.03640 0.000001000.00000 144 D67 -0.04027 -0.05928 0.000001000.00000 145 D68 -0.04008 -0.03837 0.000001000.00000 146 D69 -0.00621 -0.00027 0.000001000.00000 147 D70 -0.10386 0.07851 0.000001000.00000 148 D71 0.05333 -0.04566 0.000001000.00000 149 D72 0.10599 -0.10103 0.000001000.00000 150 D73 0.00834 -0.02225 0.000001000.00000 151 D74 0.16553 -0.14641 0.000001000.00000 152 D75 -0.05724 0.03548 0.000001000.00000 153 D76 -0.15489 0.11426 0.000001000.00000 154 D77 0.00230 -0.00990 0.000001000.00000 155 D78 0.05798 -0.04868 0.000001000.00000 156 D79 0.24013 -0.19418 0.000001000.00000 157 D80 -0.04848 -0.00760 0.000001000.00000 158 D81 -0.04172 0.01011 0.000001000.00000 159 D82 -0.02765 -0.02415 0.000001000.00000 160 D83 -0.02089 -0.00644 0.000001000.00000 161 D84 -0.18734 0.09607 0.000001000.00000 162 D85 -0.18059 0.11378 0.000001000.00000 163 D86 0.07645 0.01538 0.000001000.00000 164 D87 0.07618 -0.00797 0.000001000.00000 165 D88 0.02415 0.04070 0.000001000.00000 166 D89 0.02388 0.01735 0.000001000.00000 167 D90 0.17534 -0.07052 0.000001000.00000 168 D91 0.17507 -0.09387 0.000001000.00000 RFO step: Lambda0=9.049913977D-06 Lambda=-3.92124422D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02775678 RMS(Int)= 0.00043263 Iteration 2 RMS(Cart)= 0.00054442 RMS(Int)= 0.00011947 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62962 0.00058 0.00000 0.00164 0.00166 2.63127 R2 2.64387 0.00345 0.00000 0.01114 0.01114 2.65500 R3 2.05274 0.00033 0.00000 0.00079 0.00079 2.05352 R4 2.05189 0.00085 0.00000 0.00309 0.00324 2.05513 R5 2.86244 0.00067 0.00000 0.00192 0.00195 2.86439 R6 4.24566 0.00003 0.00000 0.00047 0.00059 4.24626 R7 2.62442 0.00086 0.00000 0.00299 0.00297 2.62740 R8 2.05431 0.00007 0.00000 0.00059 0.00059 2.05490 R9 2.85779 0.00101 0.00000 0.00418 0.00424 2.86203 R10 4.34745 -0.00009 0.00000 -0.01884 -0.01884 4.32861 R11 2.05305 0.00032 0.00000 0.00082 0.00082 2.05387 R12 8.34947 0.00040 0.00000 0.03073 0.03051 8.37998 R13 2.07519 0.00009 0.00000 0.00016 0.00016 2.07534 R14 2.06776 0.00057 0.00000 0.00180 0.00180 2.06956 R15 2.94320 0.00041 0.00000 0.00124 0.00135 2.94455 R16 2.07416 0.00014 0.00000 0.00054 0.00054 2.07470 R17 2.06975 0.00007 0.00000 0.00005 0.00005 2.06980 R18 2.65375 -0.00040 0.00000 -0.00511 -0.00506 2.64869 R19 2.63968 0.00033 0.00000 0.00265 0.00270 2.64238 R20 2.63505 -0.00079 0.00000 -0.00191 -0.00191 2.63314 R21 2.04248 0.00020 0.00000 0.00003 0.00016 2.04264 R22 2.77977 0.00316 0.00000 0.01476 0.01475 2.79452 R23 2.04529 -0.00028 0.00000 -0.00040 -0.00040 2.04489 R24 2.80152 0.00010 0.00000 -0.00238 -0.00241 2.79911 R25 2.27126 0.00002 0.00000 -0.00035 -0.00035 2.27090 R26 2.27120 -0.00003 0.00000 -0.00021 -0.00021 2.27099 A1 2.06902 -0.00023 0.00000 -0.00285 -0.00292 2.06610 A2 2.09295 0.00004 0.00000 0.00322 0.00323 2.09619 A3 2.08868 0.00022 0.00000 0.00205 0.00207 2.09075 A4 2.07688 -0.00048 0.00000 -0.00034 -0.00042 2.07645 A5 2.09320 0.00023 0.00000 -0.00498 -0.00516 2.08804 A6 1.72694 0.00019 0.00000 0.00363 0.00368 1.73062 A7 2.02956 0.00032 0.00000 0.00109 0.00130 2.03086 A8 1.71772 0.00020 0.00000 0.00087 0.00100 1.71872 A9 1.64971 -0.00054 0.00000 0.00529 0.00513 1.65484 A10 2.08094 -0.00038 0.00000 -0.00346 -0.00347 2.07747 A11 2.07590 0.00063 0.00000 0.01220 0.01203 2.08793 A12 1.71986 0.00017 0.00000 -0.00101 -0.00090 1.71895 A13 2.04456 -0.00015 0.00000 -0.00552 -0.00535 2.03922 A14 1.71671 0.00033 0.00000 0.00213 0.00215 1.71886 A15 1.65383 -0.00073 0.00000 -0.00864 -0.00876 1.64507 A16 2.07056 -0.00074 0.00000 -0.00179 -0.00192 2.06864 A17 2.08669 0.00040 0.00000 0.00412 0.00413 2.09081 A18 2.09531 0.00039 0.00000 0.00183 0.00181 2.09712 A19 0.69174 -0.00013 0.00000 -0.00152 -0.00153 0.69021 A20 1.86221 0.00002 0.00000 0.00434 0.00453 1.86674 A21 1.93488 -0.00001 0.00000 -0.00356 -0.00337 1.93151 A22 1.96875 -0.00011 0.00000 -0.00167 -0.00228 1.96648 A23 1.84704 -0.00008 0.00000 -0.00264 -0.00273 1.84431 A24 1.90680 0.00005 0.00000 0.00020 0.00038 1.90718 A25 1.93830 0.00013 0.00000 0.00336 0.00352 1.94182 A26 1.96619 0.00043 0.00000 0.00408 0.00344 1.96963 A27 1.87235 0.00004 0.00000 -0.00492 -0.00475 1.86760 A28 1.92616 -0.00022 0.00000 0.00126 0.00148 1.92764 A29 1.90961 -0.00015 0.00000 -0.00294 -0.00271 1.90690 A30 1.94136 -0.00020 0.00000 -0.00007 0.00007 1.94143 A31 1.84265 0.00008 0.00000 0.00221 0.00212 1.84477 A32 1.90800 -0.00035 0.00000 -0.00019 -0.00013 1.90787 A33 1.86441 0.00055 0.00000 0.00175 0.00147 1.86588 A34 1.56693 -0.00026 0.00000 -0.00238 -0.00230 1.56463 A35 1.68121 -0.00010 0.00000 0.00895 0.00910 1.69031 A36 2.21542 -0.00012 0.00000 -0.00336 -0.00332 2.21209 A37 1.88375 -0.00048 0.00000 -0.00547 -0.00544 1.87831 A38 2.09617 0.00056 0.00000 0.00599 0.00591 2.10208 A39 1.87184 0.00010 0.00000 0.00204 0.00185 1.87369 A40 1.56607 -0.00018 0.00000 0.00238 0.00249 1.56856 A41 1.73522 -0.00005 0.00000 -0.01538 -0.01529 1.71993 A42 2.20957 -0.00018 0.00000 -0.00067 -0.00074 2.20884 A43 1.87049 0.00019 0.00000 0.00389 0.00392 1.87441 A44 2.08883 0.00007 0.00000 0.00149 0.00148 2.09032 A45 0.75515 0.00007 0.00000 -0.01485 -0.01484 0.74031 A46 1.87323 -0.00004 0.00000 0.00128 0.00120 1.87444 A47 2.12195 0.00008 0.00000 0.00213 0.00210 2.12405 A48 2.28777 -0.00002 0.00000 -0.00306 -0.00308 2.28469 A49 1.87538 0.00070 0.00000 0.00073 0.00067 1.87605 A50 2.12905 -0.00045 0.00000 -0.00217 -0.00214 2.12691 A51 2.27870 -0.00025 0.00000 0.00144 0.00147 2.28017 D1 -2.96811 0.00008 0.00000 -0.00123 -0.00131 -2.96941 D2 0.61684 -0.00019 0.00000 0.00910 0.00893 0.62577 D3 -1.13772 0.00028 0.00000 0.00193 0.00201 -1.13571 D4 -0.09853 0.00021 0.00000 0.00897 0.00894 -0.08959 D5 -2.79677 -0.00006 0.00000 0.01929 0.01918 -2.77759 D6 1.73186 0.00041 0.00000 0.01213 0.01226 1.74412 D7 -0.02920 -0.00005 0.00000 0.00939 0.00941 -0.01979 D8 2.84927 0.00021 0.00000 0.02714 0.02720 2.87647 D9 -2.89945 -0.00015 0.00000 -0.00097 -0.00099 -2.90045 D10 -0.02098 0.00010 0.00000 0.01678 0.01679 -0.00419 D11 2.15067 0.00025 0.00000 -0.01383 -0.01369 2.13698 D12 -1.41845 0.00050 0.00000 -0.02529 -0.02520 -1.44365 D13 -0.52028 -0.00015 0.00000 -0.04887 -0.04891 -0.56919 D14 1.58222 -0.00004 0.00000 -0.05334 -0.05337 1.52885 D15 -2.70180 -0.00003 0.00000 -0.05279 -0.05273 -2.75453 D16 3.05307 -0.00021 0.00000 -0.03852 -0.03856 3.01451 D17 -1.12762 -0.00010 0.00000 -0.04299 -0.04302 -1.17064 D18 0.87154 -0.00010 0.00000 -0.04244 -0.04238 0.82916 D19 1.27802 -0.00021 0.00000 -0.04246 -0.04262 1.23540 D20 -2.90267 -0.00010 0.00000 -0.04692 -0.04707 -2.94975 D21 -0.90351 -0.00010 0.00000 -0.04637 -0.04643 -0.94994 D22 1.03590 0.00034 0.00000 -0.02527 -0.02521 1.01069 D23 -3.00414 0.00010 0.00000 -0.02455 -0.02457 -3.02871 D24 -0.90839 0.00013 0.00000 -0.02398 -0.02395 -0.93235 D25 -3.13038 -0.00005 0.00000 -0.02441 -0.02438 3.12842 D26 -0.88723 -0.00030 0.00000 -0.02369 -0.02374 -0.91097 D27 1.20851 -0.00027 0.00000 -0.02312 -0.02313 1.18539 D28 -1.08074 0.00020 0.00000 -0.02205 -0.02180 -1.10254 D29 1.16241 -0.00005 0.00000 -0.02134 -0.02116 1.14125 D30 -3.02503 -0.00001 0.00000 -0.02076 -0.02055 -3.04557 D31 2.95750 0.00003 0.00000 0.00100 0.00104 2.95853 D32 0.08036 -0.00023 0.00000 -0.01719 -0.01717 0.06318 D33 -0.61922 0.00024 0.00000 0.00775 0.00789 -0.61133 D34 2.78683 -0.00002 0.00000 -0.01044 -0.01032 2.77651 D35 1.13143 -0.00035 0.00000 0.00014 0.00009 1.13152 D36 -1.74571 -0.00061 0.00000 -0.01805 -0.01812 -1.76383 D37 -1.44459 -0.00015 0.00000 -0.04889 -0.04889 -1.49348 D38 2.83543 -0.00005 0.00000 -0.04639 -0.04647 2.78896 D39 0.64924 -0.00013 0.00000 -0.04678 -0.04678 0.60246 D40 1.27084 -0.00001 0.00000 -0.04189 -0.04184 1.22900 D41 -0.73233 0.00009 0.00000 -0.03939 -0.03943 -0.77176 D42 -2.91852 0.00001 0.00000 -0.03977 -0.03973 -2.95825 D43 3.04977 -0.00005 0.00000 -0.04520 -0.04511 3.00466 D44 1.04660 0.00004 0.00000 -0.04270 -0.04269 1.00391 D45 -1.13959 -0.00004 0.00000 -0.04309 -0.04300 -1.18259 D46 -0.93210 -0.00031 0.00000 -0.02842 -0.02847 -0.96057 D47 3.10311 -0.00021 0.00000 -0.02432 -0.02437 3.07874 D48 1.00388 -0.00073 0.00000 -0.03060 -0.03060 0.97328 D49 -3.05110 -0.00005 0.00000 -0.02511 -0.02517 -3.07627 D50 0.98411 0.00005 0.00000 -0.02100 -0.02107 0.96304 D51 -1.11512 -0.00047 0.00000 -0.02728 -0.02730 -1.14242 D52 1.16636 0.00021 0.00000 -0.01799 -0.01821 1.14815 D53 -1.08161 0.00030 0.00000 -0.01388 -0.01411 -1.09572 D54 3.10234 -0.00022 0.00000 -0.02016 -0.02034 3.08200 D55 -1.57949 0.00011 0.00000 -0.01041 -0.01042 -1.58991 D56 -0.08909 0.00026 0.00000 0.06328 0.06325 -0.02584 D57 -2.17005 0.00004 0.00000 0.06886 0.06887 -2.10118 D58 2.08412 0.00014 0.00000 0.06798 0.06789 2.15201 D59 1.97888 0.00026 0.00000 0.06780 0.06776 2.04663 D60 -0.10209 0.00003 0.00000 0.07338 0.07337 -0.02871 D61 -2.13110 0.00013 0.00000 0.07250 0.07239 -2.05871 D62 -2.27342 0.00026 0.00000 0.06665 0.06671 -2.20672 D63 1.92880 0.00003 0.00000 0.07223 0.07232 2.00112 D64 -0.10022 0.00014 0.00000 0.07135 0.07135 -0.02887 D65 -0.15478 0.00015 0.00000 0.00325 0.00333 -0.15145 D66 3.00763 -0.00048 0.00000 -0.01228 -0.01224 2.99539 D67 0.15559 -0.00005 0.00000 0.00063 0.00056 0.15615 D68 -2.99645 0.00001 0.00000 0.00044 0.00035 -2.99610 D69 -0.05703 -0.00011 0.00000 0.02973 0.02978 -0.02726 D70 -1.85417 0.00013 0.00000 0.02517 0.02527 -1.82891 D71 1.79270 -0.00005 0.00000 0.01487 0.01494 1.80764 D72 1.73787 -0.00005 0.00000 0.02638 0.02632 1.76420 D73 -0.05927 0.00019 0.00000 0.02183 0.02182 -0.03745 D74 -2.69558 0.00000 0.00000 0.01153 0.01149 -2.68410 D75 -1.84844 -0.00004 0.00000 0.02112 0.02111 -1.82734 D76 2.63760 0.00021 0.00000 0.01656 0.01660 2.65420 D77 0.00129 0.00002 0.00000 0.00626 0.00627 0.00756 D78 -0.70110 0.00011 0.00000 -0.00355 -0.00345 -0.70454 D79 2.93332 0.00034 0.00000 0.00520 0.00527 2.93859 D80 -1.82721 -0.00050 0.00000 -0.00990 -0.00968 -1.83689 D81 1.29087 0.00021 0.00000 0.00775 0.00793 1.29879 D82 0.09255 -0.00006 0.00000 -0.00586 -0.00592 0.08663 D83 -3.07256 0.00065 0.00000 0.01178 0.01170 -3.06087 D84 2.82537 -0.00022 0.00000 -0.01325 -0.01327 2.81210 D85 -0.33974 0.00049 0.00000 0.00439 0.00434 -0.33540 D86 1.85011 0.00016 0.00000 -0.00695 -0.00713 1.84298 D87 -1.27982 0.00010 0.00000 -0.00671 -0.00686 -1.28668 D88 -0.09525 0.00002 0.00000 -0.00423 -0.00422 -0.09947 D89 3.05800 -0.00004 0.00000 -0.00399 -0.00395 3.05405 D90 -2.77310 -0.00006 0.00000 -0.01287 -0.01288 -2.78599 D91 0.38015 -0.00013 0.00000 -0.01263 -0.01261 0.36754 Item Value Threshold Converged? Maximum Force 0.003446 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.112566 0.001800 NO RMS Displacement 0.027755 0.001200 NO Predicted change in Energy=-2.115152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280779 1.612895 0.294821 2 6 0 -0.992776 1.397260 -0.225145 3 6 0 0.793398 -0.668134 -0.259055 4 6 0 1.202398 0.552856 0.265351 5 1 0 0.627946 2.625046 0.484276 6 1 0 -1.658701 2.246879 -0.357090 7 1 0 1.538066 -1.438190 -0.445958 8 1 0 2.258583 0.750809 0.428295 9 6 0 -0.632981 -1.132559 -0.050441 10 1 0 -0.665526 -1.639780 0.923091 11 1 0 -0.903684 -1.893773 -0.789802 12 6 0 -1.654069 0.044443 -0.051548 13 1 0 -2.182374 0.066387 0.910618 14 1 0 -2.428731 -0.103110 -0.811673 15 8 0 1.687435 1.941652 -2.638938 16 6 0 0.441669 -0.005777 -2.423406 17 6 0 -0.447941 1.065782 -2.379764 18 1 0 0.211009 -1.027215 -2.691453 19 1 0 -1.498223 1.042512 -2.639242 20 6 0 1.793592 0.544232 -2.661384 21 8 0 2.846133 -0.006227 -2.843767 22 6 0 0.336986 2.302292 -2.601033 23 8 0 -0.018539 3.443629 -2.724210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392410 0.000000 3 C 2.402633 2.730828 0.000000 4 C 1.404966 2.402581 1.390359 0.000000 5 H 1.086678 2.153480 3.380081 2.161456 0.000000 6 H 2.142080 1.087528 3.810472 3.382755 2.465697 7 H 3.382106 3.807059 1.087405 2.140771 4.266561 8 H 2.161646 3.378789 2.152351 1.086859 2.484929 9 C 2.914049 2.561242 1.514519 2.511766 3.999432 10 H 3.445303 3.263304 2.114244 2.954559 4.478211 11 H 3.856952 3.340311 2.159624 3.396311 4.938511 12 C 2.514687 1.515770 2.557523 2.918615 3.486290 13 H 2.972881 2.115733 3.280682 3.479900 3.824449 14 H 3.392705 2.158030 3.317643 3.843874 4.297161 15 O 3.270123 3.647779 3.643367 3.255596 3.368087 16 C 3.167766 2.976323 2.290599 2.849595 3.925626 17 C 2.825557 2.247022 3.007457 3.159643 3.433884 18 H 3.986587 3.661947 2.526792 3.496022 4.857787 19 H 3.478349 2.491824 3.720636 3.996220 4.096507 20 C 3.488523 3.798259 2.870785 2.985861 3.947619 21 O 4.365012 4.854295 3.366390 3.561046 4.787465 22 C 2.977314 2.869180 3.810066 3.467797 3.115759 23 O 3.543407 3.373736 4.862389 4.334135 3.373782 6 7 8 9 10 6 H 0.000000 7 H 4.879236 0.000000 8 H 4.266165 2.464788 0.000000 9 C 3.544960 2.227844 3.483878 0.000000 10 H 4.210864 2.602067 3.809220 1.098224 0.000000 11 H 4.231109 2.507575 4.298547 1.095163 1.747923 12 C 2.223534 3.541679 4.004753 1.558191 2.182601 13 H 2.576017 4.236240 4.519200 2.182138 2.282978 14 H 2.514367 4.201388 4.923170 2.205438 2.911984 15 O 4.061603 4.031725 3.339497 4.640627 5.572355 16 C 3.708864 2.676602 3.464938 2.838217 3.885214 17 C 2.636690 3.735467 3.912758 3.208223 4.275075 18 H 4.434495 2.640499 4.133613 2.774592 3.769414 19 H 2.585434 4.492598 4.858855 3.490197 4.536330 20 C 4.486324 2.983858 3.131296 3.939151 4.864734 21 O 5.617256 3.083999 3.409503 4.601688 5.402728 22 C 3.003517 4.480865 3.908511 4.386862 5.381859 23 O 3.118589 5.607639 4.730207 5.335549 6.289869 11 12 13 14 15 11 H 0.000000 12 C 2.205624 0.000000 13 H 2.892871 1.097885 0.000000 14 H 2.352173 1.095290 1.748058 0.000000 15 O 4.984344 4.632455 5.575966 4.945985 0.000000 16 C 2.836048 3.165494 4.243410 3.293380 2.321824 17 C 3.390376 2.813977 3.851450 2.783657 2.322531 18 H 2.368489 3.405299 4.460848 3.369832 3.316136 19 H 3.520749 2.777875 3.744648 2.349107 3.310117 20 C 4.089253 4.352862 5.366176 4.654943 1.401626 21 O 4.673621 5.296308 6.275872 5.653581 2.275690 22 C 4.735692 3.944877 4.866019 4.078843 1.398288 23 O 5.745719 4.623046 5.412941 4.695337 2.274545 16 17 18 19 20 16 C 0.000000 17 C 1.393395 0.000000 18 H 1.080920 2.216304 0.000000 19 H 2.215554 1.082110 2.684766 0.000000 20 C 1.478796 2.318577 2.230452 3.329388 0.000000 21 O 2.440932 3.495057 2.830105 4.473826 1.201711 22 C 2.317259 1.481224 3.333115 2.226319 2.283882 23 O 3.492947 2.440735 4.476853 2.821711 3.419689 21 22 23 21 O 0.000000 22 C 3.418186 0.000000 23 O 4.485771 1.201758 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925657 -0.731392 1.447714 2 6 0 1.298679 -1.374486 0.270390 3 6 0 1.319376 1.355727 0.324520 4 6 0 0.925043 0.673398 1.469957 5 1 0 0.416918 -1.284020 2.232988 6 1 0 1.149326 -2.448453 0.186690 7 1 0 1.160659 2.430071 0.269338 8 1 0 0.412444 1.200625 2.270292 9 6 0 2.413545 0.780351 -0.550411 10 1 0 3.370514 1.115052 -0.128177 11 1 0 2.368572 1.208592 -1.557371 12 6 0 2.388581 -0.776939 -0.597140 13 1 0 3.345176 -1.165766 -0.224190 14 1 0 2.301468 -1.141614 -1.626259 15 8 0 -2.070190 0.020613 0.373892 16 6 0 -0.376207 0.691834 -1.065117 17 6 0 -0.386995 -0.701477 -1.054250 18 1 0 0.020434 1.329381 -1.842676 19 1 0 -0.028273 -1.354940 -1.838640 20 6 0 -1.493303 1.154764 -0.213864 21 8 0 -1.907575 2.260790 0.007933 22 6 0 -1.520653 -1.128924 -0.202114 23 8 0 -1.957181 -2.224661 0.028162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245043 0.8488820 0.6471545 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5293914632 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= 215 RedAO= T EigKep= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004890 0.000623 -0.001157 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.683343752 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 0.000658061 -0.001108084 -0.000256982 2 6 0.000060827 0.000148745 0.000523466 3 6 0.000239817 0.000198166 -0.000183782 4 6 -0.001093729 0.000793210 0.000582049 5 1 -0.000016602 -0.000054045 -0.000013777 6 1 0.000154319 0.000175802 0.000111069 7 1 -0.000049293 -0.000091099 0.000167834 8 1 -0.000156758 0.000014408 -0.000081842 9 6 0.000099491 0.000323375 -0.000203030 10 1 0.000060149 -0.000023570 -0.000062783 11 1 0.000094686 0.000179238 -0.000154443 12 6 -0.000073523 0.000010171 -0.000026020 13 1 -0.000052840 0.000033760 -0.000058732 14 1 -0.000002877 -0.000063810 0.000040152 15 8 -0.000000777 -0.000109870 0.000225328 16 6 0.000503526 0.000307006 0.000518713 17 6 -0.000234784 0.000095966 -0.000548936 18 1 0.000254691 -0.000367237 -0.000298900 19 1 0.000093434 -0.000138999 0.000203047 20 6 -0.000507826 -0.000312196 -0.000530025 21 8 0.000063782 -0.000018572 -0.000016691 22 6 -0.000095528 0.000057361 0.000170148 23 8 0.000001754 -0.000049724 -0.000105864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108084 RMS 0.000314161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115804 RMS 0.000149147 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 27 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 --- -0.02905 0.00003 0.00493 0.01173 0.01199 Eigenvalues --- 0.01362 0.01503 0.01540 0.01844 0.02031 Eigenvalues --- 0.02253 0.02630 0.02963 0.03090 0.03265 Eigenvalues --- 0.03489 0.03964 0.04313 0.04417 0.04571 Eigenvalues --- 0.04636 0.05292 0.05654 0.06345 0.08183 Eigenvalues --- 0.08366 0.08655 0.08859 0.09315 0.11185 Eigenvalues --- 0.11245 0.11457 0.11876 0.13167 0.14360 Eigenvalues --- 0.15128 0.17872 0.19027 0.21658 0.23154 Eigenvalues --- 0.24728 0.24991 0.25697 0.27082 0.28509 Eigenvalues --- 0.29333 0.30183 0.31491 0.31754 0.32839 Eigenvalues --- 0.32921 0.33180 0.34194 0.35866 0.35881 Eigenvalues --- 0.35997 0.36684 0.46172 0.48836 0.52563 Eigenvalues --- 0.57447 0.93164 0.941941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R12 R2 1 0.55732 0.47562 -0.19823 0.15805 0.15322 D33 D74 D39 D5 D34 1 0.14809 -0.14531 -0.12815 -0.12746 0.12390 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05019 -0.06709 -0.00018 -0.02905 2 R2 -0.03953 0.15322 0.00029 0.00003 3 R3 -0.00023 -0.00070 0.00009 0.00493 4 R4 0.00272 0.00524 0.00009 0.01173 5 R5 0.02315 -0.01204 -0.00003 0.01199 6 R6 -0.38178 0.47562 -0.00002 0.01362 7 R7 0.05870 -0.07600 0.00002 0.01503 8 R8 0.00241 -0.00002 0.00012 0.01540 9 R9 0.01634 -0.01434 -0.00010 0.01844 10 R10 -0.48245 0.55732 -0.00001 0.02031 11 R11 -0.00031 0.00155 -0.00001 0.02253 12 R12 -0.03886 0.15805 -0.00003 0.02630 13 R13 -0.00189 0.00076 0.00006 0.02963 14 R14 0.00062 -0.00031 -0.00008 0.03090 15 R15 0.00190 0.01449 0.00019 0.03265 16 R16 -0.00174 0.00010 0.00009 0.03489 17 R17 0.00056 0.00311 0.00008 0.03964 18 R18 0.00355 0.00736 0.00016 0.04313 19 R19 0.00471 -0.00292 -0.00020 0.04417 20 R20 0.06448 -0.08344 0.00004 0.04571 21 R21 0.00865 0.00319 0.00005 0.04636 22 R22 0.01680 -0.01267 -0.00031 0.05292 23 R23 0.00639 -0.00642 0.00003 0.05654 24 R24 0.01429 0.00412 0.00001 0.06345 25 R25 -0.00180 0.00159 -0.00014 0.08183 26 R26 -0.00182 0.00086 -0.00005 0.08366 27 A1 -0.01360 0.01561 0.00003 0.08655 28 A2 0.00634 0.00638 -0.00028 0.08859 29 A3 0.02065 -0.02249 0.00009 0.09315 30 A4 -0.00610 0.03502 -0.00020 0.11185 31 A5 -0.04110 0.02743 -0.00024 0.11245 32 A6 0.02416 -0.07862 -0.00020 0.11457 33 A7 -0.01243 -0.01393 -0.00007 0.11876 34 A8 0.07750 -0.02012 -0.00009 0.13167 35 A9 0.03365 -0.01073 0.00013 0.14360 36 A10 -0.00490 0.01285 -0.00008 0.15128 37 A11 -0.04016 0.03313 0.00038 0.17872 38 A12 0.05514 -0.10245 0.00050 0.19027 39 A13 -0.01095 0.01846 0.00002 0.21658 40 A14 0.02793 -0.02175 -0.00087 0.23154 41 A15 0.04991 -0.02786 -0.00058 0.24728 42 A16 -0.00658 0.01267 0.00019 0.24991 43 A17 0.01472 -0.01373 -0.00062 0.25697 44 A18 0.00371 0.00681 -0.00037 0.27082 45 A19 -0.05456 0.04391 0.00020 0.28509 46 A20 0.00790 -0.01625 -0.00003 0.29333 47 A21 -0.00409 -0.00519 -0.00007 0.30183 48 A22 -0.01339 0.03243 -0.00005 0.31491 49 A23 0.00595 -0.00052 -0.00010 0.31754 50 A24 0.00680 -0.01238 -0.00009 0.32839 51 A25 -0.00127 -0.00115 0.00000 0.32921 52 A26 -0.00605 0.02309 -0.00005 0.33180 53 A27 0.00560 -0.00902 -0.00004 0.34194 54 A28 -0.00613 -0.00842 0.00011 0.35866 55 A29 0.00407 -0.00442 0.00009 0.35881 56 A30 -0.00316 0.00083 -0.00025 0.35997 57 A31 0.00710 -0.00428 -0.00040 0.36684 58 A32 0.01562 -0.00985 -0.00010 0.46172 59 A33 0.00531 -0.00472 -0.00011 0.48836 60 A34 0.09607 -0.07483 -0.00029 0.52563 61 A35 0.04723 -0.03548 -0.00077 0.57447 62 A36 -0.04293 0.01204 0.00006 0.93164 63 A37 -0.01117 0.01014 0.00000 0.94194 64 A38 -0.01489 0.03250 0.000001000.00000 65 A39 0.03298 -0.01273 0.000001000.00000 66 A40 0.06896 -0.05315 0.000001000.00000 67 A41 0.04568 -0.04404 0.000001000.00000 68 A42 -0.04457 0.01513 0.000001000.00000 69 A43 -0.00503 0.01786 0.000001000.00000 70 A44 -0.02487 0.02214 0.000001000.00000 71 A45 -0.02407 0.05925 0.000001000.00000 72 A46 0.00546 0.00007 0.000001000.00000 73 A47 0.00151 -0.00139 0.000001000.00000 74 A48 -0.00696 0.00139 0.000001000.00000 75 A49 0.00261 -0.00865 0.000001000.00000 76 A50 0.00207 0.00536 0.000001000.00000 77 A51 -0.00468 0.00353 0.000001000.00000 78 D1 -0.04029 -0.00751 0.000001000.00000 79 D2 0.10788 -0.12196 0.000001000.00000 80 D3 0.06459 -0.06879 0.000001000.00000 81 D4 0.01976 -0.01301 0.000001000.00000 82 D5 0.16792 -0.12746 0.000001000.00000 83 D6 0.12464 -0.07429 0.000001000.00000 84 D7 0.00166 -0.01648 0.000001000.00000 85 D8 0.05577 0.01057 0.000001000.00000 86 D9 -0.05601 -0.01543 0.000001000.00000 87 D10 -0.00190 0.01163 0.000001000.00000 88 D11 0.11238 -0.08533 0.000001000.00000 89 D12 -0.03843 0.03550 0.000001000.00000 90 D13 -0.10729 0.11829 0.000001000.00000 91 D14 -0.10215 0.12064 0.000001000.00000 92 D15 -0.09378 0.10635 0.000001000.00000 93 D16 0.03526 -0.00529 0.000001000.00000 94 D17 0.04040 -0.00294 0.000001000.00000 95 D18 0.04877 -0.01723 0.000001000.00000 96 D19 -0.06775 0.02577 0.000001000.00000 97 D20 -0.06261 0.02812 0.000001000.00000 98 D21 -0.05425 0.01383 0.000001000.00000 99 D22 -0.00642 0.02948 0.000001000.00000 100 D23 -0.01883 0.02149 0.000001000.00000 101 D24 -0.02832 0.03107 0.000001000.00000 102 D25 0.01542 0.03916 0.000001000.00000 103 D26 0.00301 0.03117 0.000001000.00000 104 D27 -0.00647 0.04075 0.000001000.00000 105 D28 0.02321 0.01912 0.000001000.00000 106 D29 0.01080 0.01112 0.000001000.00000 107 D30 0.00131 0.02070 0.000001000.00000 108 D31 0.03841 -0.02286 0.000001000.00000 109 D32 -0.01749 -0.04705 0.000001000.00000 110 D33 -0.10890 0.14809 0.000001000.00000 111 D34 -0.16480 0.12390 0.000001000.00000 112 D35 -0.02694 0.06178 0.000001000.00000 113 D36 -0.08283 0.03760 0.000001000.00000 114 D37 0.09094 -0.12141 0.000001000.00000 115 D38 0.08160 -0.10915 0.000001000.00000 116 D39 0.09660 -0.12815 0.000001000.00000 117 D40 -0.05155 0.04444 0.000001000.00000 118 D41 -0.06090 0.05670 0.000001000.00000 119 D42 -0.04590 0.03769 0.000001000.00000 120 D43 0.00473 0.00826 0.000001000.00000 121 D44 -0.00461 0.02052 0.000001000.00000 122 D45 0.01039 0.00152 0.000001000.00000 123 D46 0.02374 -0.03150 0.000001000.00000 124 D47 0.03161 -0.01456 0.000001000.00000 125 D48 0.03056 -0.03492 0.000001000.00000 126 D49 0.00686 -0.01203 0.000001000.00000 127 D50 0.01473 0.00490 0.000001000.00000 128 D51 0.01368 -0.01546 0.000001000.00000 129 D52 0.00311 -0.02157 0.000001000.00000 130 D53 0.01097 -0.00464 0.000001000.00000 131 D54 0.00992 -0.02500 0.000001000.00000 132 D55 0.19893 -0.09374 0.000001000.00000 133 D56 0.00595 0.00203 0.000001000.00000 134 D57 0.00000 0.00174 0.000001000.00000 135 D58 -0.00929 0.00917 0.000001000.00000 136 D59 0.01198 -0.00623 0.000001000.00000 137 D60 0.00603 -0.00652 0.000001000.00000 138 D61 -0.00327 0.00091 0.000001000.00000 139 D62 0.02264 -0.01505 0.000001000.00000 140 D63 0.01669 -0.01533 0.000001000.00000 141 D64 0.00739 -0.00790 0.000001000.00000 142 D65 0.04134 0.05083 0.000001000.00000 143 D66 0.03875 0.03707 0.000001000.00000 144 D67 -0.04093 -0.05783 0.000001000.00000 145 D68 -0.04085 -0.03663 0.000001000.00000 146 D69 -0.01121 0.00033 0.000001000.00000 147 D70 -0.10908 0.07468 0.000001000.00000 148 D71 0.05160 -0.04711 0.000001000.00000 149 D72 0.10107 -0.09787 0.000001000.00000 150 D73 0.00320 -0.02352 0.000001000.00000 151 D74 0.16388 -0.14531 0.000001000.00000 152 D75 -0.06182 0.03796 0.000001000.00000 153 D76 -0.15968 0.11231 0.000001000.00000 154 D77 0.00100 -0.00948 0.000001000.00000 155 D78 0.06180 -0.05274 0.000001000.00000 156 D79 0.24386 -0.19823 0.000001000.00000 157 D80 -0.04783 -0.00756 0.000001000.00000 158 D81 -0.04486 0.00793 0.000001000.00000 159 D82 -0.02676 -0.02374 0.000001000.00000 160 D83 -0.02380 -0.00826 0.000001000.00000 161 D84 -0.18610 0.09608 0.000001000.00000 162 D85 -0.18314 0.11156 0.000001000.00000 163 D86 0.07770 0.01339 0.000001000.00000 164 D87 0.07755 -0.01034 0.000001000.00000 165 D88 0.02528 0.03953 0.000001000.00000 166 D89 0.02513 0.01580 0.000001000.00000 167 D90 0.18016 -0.07017 0.000001000.00000 168 D91 0.18001 -0.09391 0.000001000.00000 RFO step: Lambda0=1.080664898D-06 Lambda=-2.91960140D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07845995 RMS(Int)= 0.00355921 Iteration 2 RMS(Cart)= 0.00426688 RMS(Int)= 0.00099606 Iteration 3 RMS(Cart)= 0.00001183 RMS(Int)= 0.00099599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63127 -0.00017 0.00000 -0.00459 -0.00448 2.62680 R2 2.65500 -0.00112 0.00000 -0.02578 -0.02530 2.62970 R3 2.05352 -0.00005 0.00000 -0.00059 -0.00059 2.05294 R4 2.05513 -0.00016 0.00000 -0.00300 -0.00078 2.05435 R5 2.86439 -0.00019 0.00000 -0.00321 -0.00273 2.86167 R6 4.24626 0.00013 0.00000 0.03281 0.03389 4.28015 R7 2.62740 -0.00004 0.00000 -0.00195 -0.00160 2.62579 R8 2.05490 0.00000 0.00000 0.00010 0.00010 2.05499 R9 2.86203 -0.00038 0.00000 -0.00189 -0.00153 2.86049 R10 4.32861 0.00001 0.00000 0.00270 0.00263 4.33123 R11 2.05387 -0.00016 0.00000 -0.00123 -0.00123 2.05263 R12 8.37998 0.00027 0.00000 0.10286 0.10013 8.48011 R13 2.07534 -0.00004 0.00000 -0.00083 -0.00083 2.07451 R14 2.06956 -0.00005 0.00000 -0.00093 -0.00093 2.06863 R15 2.94455 -0.00023 0.00000 -0.00008 0.00107 2.94563 R16 2.07470 -0.00002 0.00000 0.00025 0.00025 2.07495 R17 2.06980 -0.00002 0.00000 -0.00070 -0.00070 2.06910 R18 2.64869 -0.00008 0.00000 0.00106 0.00146 2.65015 R19 2.64238 -0.00004 0.00000 0.00047 0.00089 2.64327 R20 2.63314 0.00014 0.00000 0.00229 0.00270 2.63583 R21 2.04264 0.00016 0.00000 0.00061 0.00237 2.04501 R22 2.79452 -0.00048 0.00000 -0.01398 -0.01419 2.78033 R23 2.04489 -0.00013 0.00000 -0.00278 -0.00278 2.04211 R24 2.79911 -0.00011 0.00000 -0.00158 -0.00167 2.79744 R25 2.27090 0.00006 0.00000 0.00051 0.00051 2.27142 R26 2.27099 -0.00004 0.00000 0.00004 0.00004 2.27103 A1 2.06610 0.00019 0.00000 0.00536 0.00430 2.07040 A2 2.09619 -0.00006 0.00000 -0.00132 -0.00077 2.09542 A3 2.09075 -0.00011 0.00000 -0.00174 -0.00126 2.08949 A4 2.07645 0.00004 0.00000 0.00662 0.00603 2.08248 A5 2.08804 0.00000 0.00000 -0.01549 -0.01702 2.07101 A6 1.73062 0.00017 0.00000 -0.00058 -0.00083 1.72979 A7 2.03086 -0.00001 0.00000 0.01157 0.01372 2.04458 A8 1.71872 -0.00004 0.00000 -0.02197 -0.02077 1.69795 A9 1.65484 -0.00018 0.00000 0.01633 0.01554 1.67038 A10 2.07747 0.00016 0.00000 -0.00360 -0.00344 2.07403 A11 2.08793 -0.00018 0.00000 0.01521 0.01335 2.10128 A12 1.71895 0.00030 0.00000 -0.00247 -0.00201 1.71695 A13 2.03922 -0.00001 0.00000 -0.00642 -0.00474 2.03447 A14 1.71886 -0.00004 0.00000 0.01105 0.01099 1.72985 A15 1.64507 -0.00021 0.00000 -0.02089 -0.02135 1.62372 A16 2.06864 0.00008 0.00000 0.00546 0.00448 2.07311 A17 2.09081 -0.00006 0.00000 -0.00342 -0.00314 2.08768 A18 2.09712 -0.00004 0.00000 -0.00961 -0.00946 2.08766 A19 0.69021 0.00000 0.00000 0.01307 0.01412 0.70432 A20 1.86674 -0.00009 0.00000 0.00949 0.01104 1.87778 A21 1.93151 -0.00013 0.00000 -0.01123 -0.00976 1.92175 A22 1.96648 0.00020 0.00000 0.00602 0.00111 1.96759 A23 1.84431 0.00009 0.00000 -0.00262 -0.00334 1.84097 A24 1.90718 -0.00010 0.00000 0.00137 0.00247 1.90966 A25 1.94182 0.00003 0.00000 -0.00287 -0.00118 1.94065 A26 1.96963 -0.00025 0.00000 -0.00480 -0.00944 1.96019 A27 1.86760 0.00008 0.00000 -0.01007 -0.00888 1.85872 A28 1.92764 0.00010 0.00000 0.01217 0.01385 1.94149 A29 1.90690 0.00007 0.00000 0.00142 0.00249 1.90939 A30 1.94143 0.00008 0.00000 -0.00183 -0.00027 1.94117 A31 1.84477 -0.00007 0.00000 0.00317 0.00250 1.84726 A32 1.90787 0.00002 0.00000 0.00041 0.00085 1.90872 A33 1.86588 -0.00018 0.00000 -0.01496 -0.01778 1.84810 A34 1.56463 0.00010 0.00000 -0.01555 -0.01399 1.55064 A35 1.69031 0.00018 0.00000 0.04356 0.04470 1.73500 A36 2.21209 0.00006 0.00000 0.00683 0.00703 2.21912 A37 1.87831 0.00008 0.00000 0.00248 0.00293 1.88124 A38 2.10208 -0.00019 0.00000 -0.01355 -0.01415 2.08793 A39 1.87369 -0.00001 0.00000 0.01291 0.01141 1.88510 A40 1.56856 -0.00008 0.00000 0.01420 0.01469 1.58324 A41 1.71993 0.00006 0.00000 -0.04571 -0.04453 1.67540 A42 2.20884 0.00009 0.00000 -0.00507 -0.00525 2.20359 A43 1.87441 -0.00009 0.00000 -0.00089 -0.00096 1.87345 A44 2.09032 0.00002 0.00000 0.01317 0.01332 2.10364 A45 0.74031 -0.00009 0.00000 -0.05356 -0.05313 0.68718 A46 1.87444 0.00002 0.00000 0.00058 0.00007 1.87450 A47 2.12405 -0.00002 0.00000 -0.00073 -0.00062 2.12342 A48 2.28469 0.00000 0.00000 0.00003 0.00016 2.28485 A49 1.87605 -0.00004 0.00000 -0.00291 -0.00317 1.87288 A50 2.12691 0.00003 0.00000 0.00101 0.00113 2.12803 A51 2.28017 0.00002 0.00000 0.00194 0.00206 2.28224 D1 -2.96941 -0.00002 0.00000 0.00962 0.00939 -2.96002 D2 0.62577 -0.00006 0.00000 0.00002 -0.00077 0.62500 D3 -1.13571 0.00005 0.00000 -0.01470 -0.01389 -1.14960 D4 -0.08959 0.00003 0.00000 0.01918 0.01908 -0.07051 D5 -2.77759 -0.00002 0.00000 0.00958 0.00892 -2.76867 D6 1.74412 0.00010 0.00000 -0.00514 -0.00420 1.73992 D7 -0.01979 0.00016 0.00000 0.05598 0.05632 0.03653 D8 2.87647 0.00005 0.00000 0.02034 0.02059 2.89707 D9 -2.90045 0.00011 0.00000 0.04639 0.04659 -2.85386 D10 -0.00419 0.00000 0.00000 0.01076 0.01086 0.00668 D11 2.13698 0.00008 0.00000 -0.08758 -0.08602 2.05096 D12 -1.44365 0.00013 0.00000 -0.08517 -0.08381 -1.52746 D13 -0.56919 0.00004 0.00000 -0.12240 -0.12182 -0.69101 D14 1.52885 0.00002 0.00000 -0.13022 -0.13010 1.39876 D15 -2.75453 0.00004 0.00000 -0.12584 -0.12508 -2.87961 D16 3.01451 -0.00002 0.00000 -0.13074 -0.13004 2.88447 D17 -1.17064 -0.00003 0.00000 -0.13856 -0.13832 -1.30896 D18 0.82916 -0.00001 0.00000 -0.13418 -0.13330 0.69586 D19 1.23540 0.00013 0.00000 -0.11664 -0.11743 1.11797 D20 -2.94975 0.00011 0.00000 -0.12445 -0.12570 -3.07545 D21 -0.94994 0.00013 0.00000 -0.12008 -0.12069 -1.07063 D22 1.01069 -0.00022 0.00000 -0.08755 -0.08786 0.92283 D23 -3.02871 -0.00016 0.00000 -0.08418 -0.08449 -3.11320 D24 -0.93235 -0.00015 0.00000 -0.07223 -0.07240 -1.00475 D25 3.12842 -0.00015 0.00000 -0.08691 -0.08743 3.04099 D26 -0.91097 -0.00008 0.00000 -0.08353 -0.08407 -0.99504 D27 1.18539 -0.00008 0.00000 -0.07158 -0.07198 1.11341 D28 -1.10254 -0.00021 0.00000 -0.07537 -0.07386 -1.17640 D29 1.14125 -0.00014 0.00000 -0.07199 -0.07050 1.07076 D30 -3.04557 -0.00014 0.00000 -0.06005 -0.05840 -3.10398 D31 2.95853 0.00004 0.00000 -0.00028 -0.00022 2.95831 D32 0.06318 0.00015 0.00000 0.03458 0.03459 0.09777 D33 -0.61133 -0.00004 0.00000 0.01153 0.01223 -0.59909 D34 2.77651 0.00007 0.00000 0.04640 0.04704 2.82355 D35 1.13152 -0.00015 0.00000 -0.01075 -0.01094 1.12058 D36 -1.76383 -0.00004 0.00000 0.02411 0.02387 -1.73996 D37 -1.49348 -0.00002 0.00000 -0.14872 -0.14872 -1.64220 D38 2.78896 0.00000 0.00000 -0.14517 -0.14586 2.64310 D39 0.60246 -0.00009 0.00000 -0.13719 -0.13760 0.46486 D40 1.22900 -0.00005 0.00000 -0.13664 -0.13635 1.09264 D41 -0.77176 -0.00003 0.00000 -0.13309 -0.13349 -0.90525 D42 -2.95825 -0.00012 0.00000 -0.12511 -0.12524 -3.08349 D43 3.00466 -0.00021 0.00000 -0.13638 -0.13597 2.86869 D44 1.00391 -0.00019 0.00000 -0.13283 -0.13311 0.87080 D45 -1.18259 -0.00028 0.00000 -0.12485 -0.12485 -1.30744 D46 -0.96057 0.00022 0.00000 -0.07904 -0.07898 -1.03955 D47 3.07874 0.00017 0.00000 -0.07688 -0.07748 3.00126 D48 0.97328 0.00033 0.00000 -0.06388 -0.06399 0.90929 D49 -3.07627 -0.00001 0.00000 -0.07755 -0.07777 3.12914 D50 0.96304 -0.00007 0.00000 -0.07539 -0.07628 0.88676 D51 -1.14242 0.00010 0.00000 -0.06239 -0.06279 -1.20520 D52 1.14815 0.00005 0.00000 -0.06842 -0.07016 1.07799 D53 -1.09572 -0.00001 0.00000 -0.06627 -0.06866 -1.16438 D54 3.08200 0.00016 0.00000 -0.05326 -0.05517 3.02684 D55 -1.58991 -0.00024 0.00000 -0.08071 -0.08010 -1.67001 D56 -0.02584 0.00004 0.00000 0.17767 0.17735 0.15151 D57 -2.10118 0.00006 0.00000 0.19239 0.19269 -1.90849 D58 2.15201 0.00005 0.00000 0.18873 0.18828 2.34029 D59 2.04663 -0.00002 0.00000 0.19425 0.19360 2.24023 D60 -0.02871 0.00000 0.00000 0.20897 0.20895 0.18023 D61 -2.05871 -0.00001 0.00000 0.20531 0.20453 -1.85417 D62 -2.20672 0.00004 0.00000 0.19021 0.19034 -2.01637 D63 2.00112 0.00006 0.00000 0.20493 0.20569 2.20681 D64 -0.02887 0.00005 0.00000 0.20127 0.20128 0.17241 D65 -0.15145 -0.00010 0.00000 -0.00049 -0.00008 -0.15153 D66 2.99539 0.00002 0.00000 0.02187 0.02251 3.01790 D67 0.15615 0.00002 0.00000 0.00277 0.00246 0.15861 D68 -2.99610 0.00009 0.00000 0.00542 0.00508 -2.99102 D69 -0.02726 0.00001 0.00000 0.09451 0.09418 0.06692 D70 -1.82891 0.00008 0.00000 0.06721 0.06755 -1.76136 D71 1.80764 0.00004 0.00000 0.04802 0.04834 1.85597 D72 1.76420 0.00002 0.00000 0.06453 0.06401 1.82820 D73 -0.03745 0.00009 0.00000 0.03723 0.03738 -0.00008 D74 -2.68410 0.00005 0.00000 0.01804 0.01816 -2.66594 D75 -1.82734 -0.00016 0.00000 0.05079 0.05027 -1.77707 D76 2.65420 -0.00008 0.00000 0.02349 0.02364 2.67784 D77 0.00756 -0.00012 0.00000 0.00429 0.00442 0.01198 D78 -0.70454 -0.00006 0.00000 -0.00790 -0.00821 -0.71275 D79 2.93859 0.00006 0.00000 0.00291 0.00225 2.94085 D80 -1.83689 0.00024 0.00000 -0.00371 -0.00196 -1.83885 D81 1.29879 0.00011 0.00000 -0.02887 -0.02740 1.27139 D82 0.08663 0.00014 0.00000 -0.00255 -0.00290 0.08374 D83 -3.06087 0.00001 0.00000 -0.02772 -0.02834 -3.08921 D84 2.81210 0.00005 0.00000 -0.00936 -0.00936 2.80274 D85 -0.33540 -0.00008 0.00000 -0.03452 -0.03480 -0.37020 D86 1.84298 0.00006 0.00000 -0.00876 -0.00939 1.83359 D87 -1.28668 -0.00002 0.00000 -0.01172 -0.01232 -1.29899 D88 -0.09947 0.00007 0.00000 -0.00448 -0.00433 -0.10380 D89 3.05405 -0.00001 0.00000 -0.00744 -0.00725 3.04680 D90 -2.78599 0.00000 0.00000 -0.01635 -0.01629 -2.80228 D91 0.36754 -0.00008 0.00000 -0.01932 -0.01922 0.34832 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.317874 0.001800 NO RMS Displacement 0.078682 0.001200 NO Predicted change in Energy=-2.585271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308576 1.607850 0.276299 2 6 0 -0.971498 1.415578 -0.230313 3 6 0 0.769035 -0.683531 -0.240101 4 6 0 1.188474 0.529872 0.291371 5 1 0 0.687249 2.614332 0.430548 6 1 0 -1.609338 2.278091 -0.406528 7 1 0 1.502355 -1.472786 -0.388020 8 1 0 2.246831 0.703239 0.463617 9 6 0 -0.675678 -1.116967 -0.112647 10 1 0 -0.755111 -1.747510 0.782470 11 1 0 -0.949684 -1.764655 -0.951533 12 6 0 -1.657094 0.087486 0.013238 13 1 0 -2.057849 0.126181 1.034776 14 1 0 -2.524252 -0.037559 -0.643461 15 8 0 1.644541 1.984009 -2.639291 16 6 0 0.504989 -0.020498 -2.418147 17 6 0 -0.442701 1.002642 -2.393618 18 1 0 0.342662 -1.055185 -2.690487 19 1 0 -1.489411 0.910424 -2.645957 20 6 0 1.823003 0.593020 -2.644260 21 8 0 2.908740 0.096695 -2.784241 22 6 0 0.276697 2.275991 -2.622657 23 8 0 -0.136088 3.395190 -2.768512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390041 0.000000 3 C 2.393558 2.726868 0.000000 4 C 1.391576 2.392093 1.389510 0.000000 5 H 1.086367 2.150625 3.366357 2.148388 0.000000 6 H 2.143332 1.087116 3.802047 3.372104 2.467400 7 H 3.369977 3.806240 1.087456 2.137927 4.247233 8 H 2.147147 3.368473 2.145281 1.086207 2.466915 9 C 2.923125 2.552477 1.513707 2.519995 4.009392 10 H 3.556133 3.328315 2.121491 3.034003 4.607594 11 H 3.803233 3.261061 2.151502 3.373631 4.874959 12 C 2.498913 1.514328 2.558271 2.893151 3.472037 13 H 2.893198 2.107879 3.205030 3.354732 3.753871 14 H 3.402682 2.166413 3.380195 3.870429 4.301134 15 O 3.229081 3.601381 3.693019 3.303224 3.276832 16 C 3.154383 3.004819 2.291990 2.848077 3.884663 17 C 2.838865 2.264957 2.991509 3.177013 3.442419 18 H 3.986821 3.726143 2.514819 3.481276 4.829592 19 H 3.501248 2.521656 3.664617 3.992967 4.135944 20 C 3.442824 3.783249 2.918974 3.004088 3.850985 21 O 4.290845 4.828897 3.414636 3.550541 4.648482 22 C 2.975126 2.832244 3.831154 3.517361 3.099208 23 O 3.558537 3.325541 4.883449 4.396293 3.394349 6 7 8 9 10 6 H 0.000000 7 H 4.873608 0.000000 8 H 4.255273 2.452471 0.000000 9 C 3.533342 2.224020 3.490887 0.000000 10 H 4.283560 2.557670 3.888380 1.097784 0.000000 11 H 4.132308 2.532831 4.279119 1.094673 1.744970 12 C 2.230972 3.546488 3.977767 1.558759 2.184606 13 H 2.628542 4.154046 4.380581 2.184580 2.295975 14 H 2.501088 4.282370 4.953548 2.205473 2.843778 15 O 3.957202 4.127695 3.410448 4.624219 5.602768 16 C 3.714902 2.687990 3.444179 2.812747 3.848944 17 C 2.633694 3.732748 3.935355 3.122476 4.212894 18 H 4.487483 2.611634 4.082437 2.772381 3.707540 19 H 2.626773 4.441693 4.865376 3.345166 4.399764 20 C 4.430336 3.075871 3.138579 3.946711 4.885410 21 O 5.552030 3.191091 3.369658 4.632326 5.435653 22 C 2.910045 4.533118 3.984979 4.326584 5.371041 23 O 2.999558 5.661133 4.834414 5.263491 6.280130 11 12 13 14 15 11 H 0.000000 12 C 2.204912 0.000000 13 H 2.957823 1.098017 0.000000 14 H 2.357336 1.094921 1.749520 0.000000 15 O 4.861173 4.640420 5.536965 5.044691 0.000000 16 C 2.703537 3.255440 4.302595 3.510854 2.316361 17 C 3.161420 2.846967 3.889829 2.911688 2.319485 18 H 2.279795 3.551739 4.586465 3.666752 3.306692 19 H 3.212231 2.788667 3.806041 2.445313 3.312746 20 C 4.013944 4.407826 5.367891 4.826950 1.402399 21 O 4.659493 5.354700 6.265202 5.841093 2.276217 22 C 4.541308 3.934087 4.842375 4.137033 1.398759 23 O 5.530583 4.581757 5.370715 4.690728 2.275691 16 17 18 19 20 16 C 0.000000 17 C 1.394823 0.000000 18 H 1.082172 2.222516 0.000000 19 H 2.212723 1.080639 2.687395 0.000000 20 C 1.471289 2.316036 2.215880 3.327587 0.000000 21 O 2.434293 3.493635 2.814316 4.474932 1.201981 22 C 2.316851 1.480340 3.332519 2.232589 2.285589 23 O 3.492944 2.441074 4.476731 2.832060 3.421349 21 22 23 21 O 0.000000 22 C 3.420978 0.000000 23 O 4.489019 1.201779 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905074 -0.631821 1.475336 2 6 0 1.282037 -1.344297 0.342866 3 6 0 1.343199 1.380488 0.255590 4 6 0 0.958224 0.758206 1.436818 5 1 0 0.361898 -1.128063 2.274646 6 1 0 1.086375 -2.412655 0.296511 7 1 0 1.221003 2.457349 0.166151 8 1 0 0.460912 1.336031 2.210539 9 6 0 2.375405 0.739013 -0.646833 10 1 0 3.354766 1.157362 -0.380442 11 1 0 2.203525 1.036528 -1.686185 12 6 0 2.418758 -0.812649 -0.504721 13 1 0 3.348294 -1.106810 0.000326 14 1 0 2.444130 -1.299846 -1.484949 15 8 0 -2.069344 -0.026259 0.373931 16 6 0 -0.406249 0.705907 -1.062586 17 6 0 -0.370759 -0.688463 -1.060052 18 1 0 -0.046888 1.367323 -1.840072 19 1 0 0.025270 -1.319102 -1.843147 20 6 0 -1.527546 1.128512 -0.208893 21 8 0 -1.958921 2.222558 0.039577 22 6 0 -1.489217 -1.156756 -0.210840 23 8 0 -1.895841 -2.265919 0.009805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247987 0.8493731 0.6477441 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9344170906 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= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.012056 -0.000947 -0.006041 Ang= 1.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.682809915 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005809317 0.008516048 0.000094388 2 6 -0.001801382 0.000235263 -0.000641089 3 6 0.000207378 -0.001149023 0.000152292 4 6 0.007100977 -0.006589667 -0.001121143 5 1 -0.000034268 0.000361718 0.000268901 6 1 -0.000074530 0.000180713 0.000968705 7 1 -0.000107528 -0.000088380 -0.000520127 8 1 0.000418788 -0.000239523 0.000911184 9 6 -0.001176378 -0.000206585 0.000358281 10 1 -0.000001643 0.000293452 0.000357081 11 1 -0.000478549 -0.000633411 0.000029148 12 6 0.001328764 -0.000581035 -0.000293075 13 1 -0.000206000 -0.000445714 0.000095788 14 1 0.000424877 0.000180536 -0.000530058 15 8 0.000654870 0.000434807 -0.000507611 16 6 -0.003928068 -0.001746009 -0.000277096 17 6 0.002114945 -0.001697666 -0.000522443 18 1 -0.000724563 0.000518904 0.000394795 19 1 -0.000973290 0.000603767 0.000104679 20 6 0.003269800 0.002753855 0.002772558 21 8 -0.000147535 -0.000025950 -0.001387479 22 6 -0.000137291 -0.000887960 -0.000762899 23 8 0.000079943 0.000211859 0.000055221 ------------------------------------------------------------------- Cartesian Forces: Max 0.008516048 RMS 0.001989226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009045553 RMS 0.000889702 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 21 22 23 26 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 --- -0.02816 -0.00034 0.00139 0.00972 0.01206 Eigenvalues --- 0.01228 0.01499 0.01540 0.01863 0.01894 Eigenvalues --- 0.02273 0.02628 0.02985 0.03103 0.03180 Eigenvalues --- 0.03496 0.03955 0.04294 0.04502 0.04583 Eigenvalues --- 0.04647 0.05279 0.05669 0.06329 0.08178 Eigenvalues --- 0.08364 0.08714 0.08942 0.09307 0.11105 Eigenvalues --- 0.11301 0.11420 0.11891 0.13087 0.14187 Eigenvalues --- 0.15067 0.17738 0.19053 0.21596 0.23446 Eigenvalues --- 0.24816 0.24995 0.25957 0.26942 0.28416 Eigenvalues --- 0.29285 0.30126 0.31485 0.31753 0.32793 Eigenvalues --- 0.32913 0.33171 0.34072 0.35864 0.35880 Eigenvalues --- 0.35998 0.36593 0.46096 0.48830 0.52524 Eigenvalues --- 0.56968 0.93162 0.941921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R2 D74 1 0.56635 0.46444 -0.18620 0.16244 -0.15094 D33 D39 D37 D5 D34 1 0.14500 -0.13647 -0.12633 -0.12497 0.12413 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04899 -0.06487 0.00181 -0.02816 2 R2 -0.03338 0.16244 0.00005 -0.00034 3 R3 -0.00009 -0.00058 -0.00079 0.00139 4 R4 0.00016 0.00286 -0.00004 0.00972 5 R5 0.02051 -0.00907 0.00029 0.01206 6 R6 -0.37805 0.46444 0.00033 0.01228 7 R7 0.05631 -0.07434 -0.00006 0.01499 8 R8 0.00229 0.00042 -0.00069 0.01540 9 R9 0.01848 -0.01534 0.00025 0.01863 10 R10 -0.47570 0.56635 0.00037 0.01894 11 R11 -0.00003 0.00193 0.00016 0.02273 12 R12 -0.05401 0.09170 0.00040 0.02628 13 R13 -0.00164 0.00052 -0.00038 0.02985 14 R14 0.00079 -0.00005 0.00003 0.03103 15 R15 0.00118 0.01843 -0.00026 0.03180 16 R16 -0.00173 0.00039 -0.00052 0.03496 17 R17 0.00069 0.00299 -0.00035 0.03955 18 R18 0.00386 0.00891 -0.00043 0.04294 19 R19 0.00410 -0.00555 0.00061 0.04502 20 R20 0.06075 -0.08683 -0.00093 0.04583 21 R21 0.00878 -0.00469 0.00101 0.04647 22 R22 0.02001 -0.01116 0.00060 0.05279 23 R23 0.00676 -0.00265 -0.00026 0.05669 24 R24 0.01315 0.00733 -0.00028 0.06329 25 R25 -0.00183 0.00112 0.00021 0.08178 26 R26 -0.00175 0.00125 -0.00011 0.08364 27 A1 -0.01378 0.00778 0.00063 0.08714 28 A2 0.00565 0.00932 0.00184 0.08942 29 A3 0.01993 -0.01872 0.00011 0.09307 30 A4 -0.00539 0.04014 -0.00061 0.11105 31 A5 -0.03679 0.02771 0.00141 0.11301 32 A6 0.02542 -0.07337 0.00143 0.11420 33 A7 -0.01555 -0.01225 -0.00005 0.11891 34 A8 0.08123 -0.05079 -0.00059 0.13087 35 A9 0.02613 -0.00379 -0.00144 0.14187 36 A10 -0.00295 0.00754 -0.00008 0.15067 37 A11 -0.03964 0.03533 -0.00242 0.17738 38 A12 0.05475 -0.09824 -0.00214 0.19053 39 A13 -0.01062 0.01831 -0.00018 0.21596 40 A14 0.02285 -0.01612 0.00489 0.23446 41 A15 0.05234 -0.03401 0.00316 0.24816 42 A16 -0.00691 0.01397 -0.00293 0.24995 43 A17 0.01515 -0.01476 0.00654 0.25957 44 A18 0.00665 0.00668 0.00204 0.26942 45 A19 -0.05961 0.06703 0.00040 0.28416 46 A20 0.00422 -0.01368 -0.00081 0.29285 47 A21 -0.00296 -0.00022 -0.00066 0.30126 48 A22 -0.00984 0.02095 0.00060 0.31485 49 A23 0.00705 0.00009 0.00013 0.31753 50 A24 0.00476 -0.01109 0.00149 0.32793 51 A25 -0.00178 0.00180 0.00024 0.32913 52 A26 -0.00550 0.02905 0.00075 0.33171 53 A27 0.00781 -0.01184 -0.00018 0.34072 54 A28 -0.00836 -0.01159 -0.00019 0.35864 55 A29 0.00332 -0.01009 -0.00007 0.35880 56 A30 -0.00185 0.00273 0.00110 0.35998 57 A31 0.00599 -0.00093 0.00097 0.36593 58 A32 0.01506 -0.00731 0.00004 0.46096 59 A33 0.01018 -0.00352 0.00251 0.48830 60 A34 0.09236 -0.07446 -0.00050 0.52524 61 A35 0.03637 -0.03205 -0.00072 0.56968 62 A36 -0.03855 0.00220 0.00013 0.93162 63 A37 -0.01421 0.01326 0.00035 0.94192 64 A38 -0.01345 0.03795 0.000001000.00000 65 A39 0.02997 -0.01326 0.000001000.00000 66 A40 0.06568 -0.06531 0.000001000.00000 67 A41 0.05017 -0.04097 0.000001000.00000 68 A42 -0.04409 0.02051 0.000001000.00000 69 A43 -0.00132 0.01677 0.000001000.00000 70 A44 -0.02550 0.02154 0.000001000.00000 71 A45 -0.01344 0.06634 0.000001000.00000 72 A46 0.00625 -0.00112 0.000001000.00000 73 A47 0.00114 -0.00264 0.000001000.00000 74 A48 -0.00717 0.00381 0.000001000.00000 75 A49 0.00160 -0.00632 0.000001000.00000 76 A50 0.00253 0.00527 0.000001000.00000 77 A51 -0.00414 0.00118 0.000001000.00000 78 D1 -0.04187 0.01853 0.000001000.00000 79 D2 0.10402 -0.11502 0.000001000.00000 80 D3 0.06853 -0.07487 0.000001000.00000 81 D4 0.01339 0.00858 0.000001000.00000 82 D5 0.15928 -0.12497 0.000001000.00000 83 D6 0.12379 -0.08481 0.000001000.00000 84 D7 -0.01172 -0.01220 0.000001000.00000 85 D8 0.04818 0.01218 0.000001000.00000 86 D9 -0.06470 -0.00642 0.000001000.00000 87 D10 -0.00481 0.01796 0.000001000.00000 88 D11 0.12618 -0.08886 0.000001000.00000 89 D12 -0.02291 0.05243 0.000001000.00000 90 D13 -0.07676 0.09832 0.000001000.00000 91 D14 -0.07084 0.09508 0.000001000.00000 92 D15 -0.06355 0.08141 0.000001000.00000 93 D16 0.06327 -0.04531 0.000001000.00000 94 D17 0.06918 -0.04855 0.000001000.00000 95 D18 0.07647 -0.06222 0.000001000.00000 96 D19 -0.04051 0.01723 0.000001000.00000 97 D20 -0.03460 0.01400 0.000001000.00000 98 D21 -0.02731 0.00033 0.000001000.00000 99 D22 0.01488 0.03448 0.000001000.00000 100 D23 0.00327 0.02523 0.000001000.00000 101 D24 -0.01005 0.03533 0.000001000.00000 102 D25 0.03714 0.04468 0.000001000.00000 103 D26 0.02553 0.03543 0.000001000.00000 104 D27 0.01220 0.04552 0.000001000.00000 105 D28 0.04124 0.02211 0.000001000.00000 106 D29 0.02963 0.01285 0.000001000.00000 107 D30 0.01630 0.02295 0.000001000.00000 108 D31 0.03693 -0.02409 0.000001000.00000 109 D32 -0.02436 -0.04495 0.000001000.00000 110 D33 -0.10884 0.14500 0.000001000.00000 111 D34 -0.17014 0.12413 0.000001000.00000 112 D35 -0.02262 0.05268 0.000001000.00000 113 D36 -0.08391 0.03182 0.000001000.00000 114 D37 0.12110 -0.12633 0.000001000.00000 115 D38 0.11198 -0.11884 0.000001000.00000 116 D39 0.12382 -0.13647 0.000001000.00000 117 D40 -0.01953 0.03647 0.000001000.00000 118 D41 -0.02865 0.04396 0.000001000.00000 119 D42 -0.01681 0.02633 0.000001000.00000 120 D43 0.03191 0.00343 0.000001000.00000 121 D44 0.02279 0.01091 0.000001000.00000 122 D45 0.03463 -0.00671 0.000001000.00000 123 D46 0.04350 -0.02902 0.000001000.00000 124 D47 0.05017 -0.00476 0.000001000.00000 125 D48 0.04465 -0.02765 0.000001000.00000 126 D49 0.02531 -0.00543 0.000001000.00000 127 D50 0.03198 0.01883 0.000001000.00000 128 D51 0.02646 -0.00406 0.000001000.00000 129 D52 0.02198 -0.01476 0.000001000.00000 130 D53 0.02866 0.00950 0.000001000.00000 131 D54 0.02314 -0.01339 0.000001000.00000 132 D55 0.21250 -0.08592 0.000001000.00000 133 D56 -0.03336 0.02349 0.000001000.00000 134 D57 -0.04185 0.02688 0.000001000.00000 135 D58 -0.05012 0.03257 0.000001000.00000 136 D59 -0.03112 0.01216 0.000001000.00000 137 D60 -0.03962 0.01554 0.000001000.00000 138 D61 -0.04788 0.02124 0.000001000.00000 139 D62 -0.02068 0.00662 0.000001000.00000 140 D63 -0.02917 0.01000 0.000001000.00000 141 D64 -0.03744 0.01569 0.000001000.00000 142 D65 0.04008 0.07889 0.000001000.00000 143 D66 0.03286 0.07715 0.000001000.00000 144 D67 -0.04013 -0.09072 0.000001000.00000 145 D68 -0.04087 -0.07544 0.000001000.00000 146 D69 -0.02777 -0.00567 0.000001000.00000 147 D70 -0.11828 0.08273 0.000001000.00000 148 D71 0.03974 -0.05010 0.000001000.00000 149 D72 0.08651 -0.10651 0.000001000.00000 150 D73 -0.00401 -0.01811 0.000001000.00000 151 D74 0.15402 -0.15094 0.000001000.00000 152 D75 -0.06718 0.02653 0.000001000.00000 153 D76 -0.15770 0.11493 0.000001000.00000 154 D77 0.00033 -0.01790 0.000001000.00000 155 D78 0.07045 -0.04642 0.000001000.00000 156 D79 0.24145 -0.18620 0.000001000.00000 157 D80 -0.04709 -0.02248 0.000001000.00000 158 D81 -0.03874 -0.02068 0.000001000.00000 159 D82 -0.02552 -0.03532 0.000001000.00000 160 D83 -0.01718 -0.03352 0.000001000.00000 161 D84 -0.17343 0.07536 0.000001000.00000 162 D85 -0.16508 0.07717 0.000001000.00000 163 D86 0.07580 0.03912 0.000001000.00000 164 D87 0.07659 0.02197 0.000001000.00000 165 D88 0.02514 0.06481 0.000001000.00000 166 D89 0.02593 0.04766 0.000001000.00000 167 D90 0.17893 -0.05866 0.000001000.00000 168 D91 0.17971 -0.07581 0.000001000.00000 RFO step: Lambda0=1.161276766D-04 Lambda=-9.59526110D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05582641 RMS(Int)= 0.00236412 Iteration 2 RMS(Cart)= 0.00266701 RMS(Int)= 0.00070541 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00070540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62680 0.00023 0.00000 0.00070 0.00081 2.62761 R2 2.62970 0.00905 0.00000 -0.00374 -0.00340 2.62630 R3 2.05294 0.00037 0.00000 0.00107 0.00107 2.05400 R4 2.05435 -0.00013 0.00000 0.00520 0.00587 2.06022 R5 2.86167 0.00059 0.00000 0.00191 0.00193 2.86360 R6 4.28015 0.00082 0.00000 0.13152 0.13227 4.41242 R7 2.62579 0.00068 0.00000 0.00576 0.00597 2.63176 R8 2.05499 0.00006 0.00000 -0.00051 -0.00051 2.05449 R9 2.86049 0.00134 0.00000 0.00140 0.00144 2.86193 R10 4.33123 0.00013 0.00000 -0.10977 -0.10992 4.22131 R11 2.05263 0.00052 0.00000 0.00098 0.00098 2.05361 R12 8.48011 0.00008 0.00000 0.16440 0.16343 8.64355 R13 2.07451 0.00013 0.00000 0.00053 0.00053 2.07504 R14 2.06863 0.00047 0.00000 0.00025 0.00025 2.06888 R15 2.94563 0.00019 0.00000 -0.00713 -0.00704 2.93859 R16 2.07495 0.00015 0.00000 0.00020 0.00020 2.07515 R17 2.06910 -0.00004 0.00000 0.00105 0.00105 2.07015 R18 2.65015 -0.00016 0.00000 -0.01008 -0.01009 2.64006 R19 2.64327 0.00052 0.00000 0.00725 0.00738 2.65065 R20 2.63583 -0.00101 0.00000 0.00306 0.00332 2.63915 R21 2.04501 -0.00068 0.00000 0.00348 0.00406 2.04907 R22 2.78033 0.00376 0.00000 0.01470 0.01454 2.79488 R23 2.04211 0.00087 0.00000 -0.00177 -0.00177 2.04035 R24 2.79744 0.00028 0.00000 -0.00597 -0.00585 2.79159 R25 2.27142 0.00004 0.00000 -0.00009 -0.00009 2.27133 R26 2.27103 0.00016 0.00000 -0.00028 -0.00028 2.27075 A1 2.07040 -0.00109 0.00000 0.01439 0.01372 2.08412 A2 2.09542 0.00043 0.00000 -0.00868 -0.00852 2.08691 A3 2.08949 0.00064 0.00000 -0.00003 0.00025 2.08974 A4 2.08248 -0.00102 0.00000 -0.00105 -0.00076 2.08172 A5 2.07101 0.00026 0.00000 0.02093 0.01833 2.08935 A6 1.72979 0.00017 0.00000 -0.03690 -0.03625 1.69353 A7 2.04458 0.00076 0.00000 -0.00650 -0.00480 2.03978 A8 1.69795 0.00072 0.00000 0.04898 0.04897 1.74692 A9 1.67038 -0.00087 0.00000 -0.04287 -0.04280 1.62758 A10 2.07403 -0.00046 0.00000 0.00109 0.00099 2.07503 A11 2.10128 0.00041 0.00000 -0.01726 -0.01869 2.08259 A12 1.71695 0.00001 0.00000 -0.00106 -0.00028 1.71667 A13 2.03447 0.00015 0.00000 0.00306 0.00400 2.03848 A14 1.72985 0.00043 0.00000 -0.01959 -0.01986 1.70998 A15 1.62372 -0.00065 0.00000 0.05303 0.05269 1.67640 A16 2.07311 -0.00095 0.00000 -0.00378 -0.00424 2.06887 A17 2.08768 0.00055 0.00000 0.00198 0.00227 2.08995 A18 2.08766 0.00047 0.00000 0.00372 0.00392 2.09158 A19 0.70432 -0.00024 0.00000 -0.02745 -0.02754 0.67678 A20 1.87778 0.00004 0.00000 -0.01623 -0.01491 1.86286 A21 1.92175 0.00015 0.00000 0.00586 0.00693 1.92868 A22 1.96759 0.00013 0.00000 0.01155 0.00768 1.97527 A23 1.84097 -0.00001 0.00000 0.00559 0.00503 1.84600 A24 1.90966 0.00012 0.00000 -0.00667 -0.00575 1.90391 A25 1.94065 -0.00042 0.00000 -0.00122 0.00005 1.94070 A26 1.96019 0.00134 0.00000 0.01229 0.00838 1.96858 A27 1.85872 -0.00014 0.00000 0.01071 0.01162 1.87034 A28 1.94149 -0.00059 0.00000 -0.01516 -0.01370 1.92779 A29 1.90939 -0.00039 0.00000 -0.00072 0.00028 1.90967 A30 1.94117 -0.00059 0.00000 -0.00408 -0.00292 1.93825 A31 1.84726 0.00033 0.00000 -0.00309 -0.00363 1.84363 A32 1.90872 -0.00047 0.00000 -0.00327 -0.00340 1.90532 A33 1.84810 0.00098 0.00000 0.03708 0.03624 1.88434 A34 1.55064 -0.00065 0.00000 0.05233 0.05226 1.60290 A35 1.73500 -0.00014 0.00000 -0.02686 -0.02630 1.70871 A36 2.21912 -0.00036 0.00000 -0.00125 -0.00386 2.21526 A37 1.88124 -0.00042 0.00000 -0.01288 -0.01275 1.86848 A38 2.08793 0.00075 0.00000 -0.01836 -0.01874 2.06919 A39 1.88510 0.00037 0.00000 -0.03301 -0.03303 1.85207 A40 1.58324 -0.00033 0.00000 0.00014 0.00020 1.58344 A41 1.67540 0.00013 0.00000 -0.01280 -0.01253 1.66287 A42 2.20359 -0.00013 0.00000 0.00995 0.00942 2.21300 A43 1.87345 0.00019 0.00000 0.00812 0.00774 1.88119 A44 2.10364 -0.00012 0.00000 0.00310 0.00284 2.10648 A45 0.68718 0.00042 0.00000 -0.01855 -0.01879 0.66839 A46 1.87450 -0.00013 0.00000 0.00515 0.00475 1.87925 A47 2.12342 0.00004 0.00000 0.00347 0.00365 2.12707 A48 2.28485 0.00012 0.00000 -0.00833 -0.00816 2.27669 A49 1.87288 0.00083 0.00000 -0.00187 -0.00188 1.87100 A50 2.12803 -0.00057 0.00000 -0.00365 -0.00375 2.12429 A51 2.28224 -0.00026 0.00000 0.00569 0.00559 2.28782 D1 -2.96002 -0.00012 0.00000 -0.01516 -0.01563 -2.97565 D2 0.62500 -0.00032 0.00000 -0.04645 -0.04742 0.57758 D3 -1.14960 0.00053 0.00000 0.01985 0.01973 -1.12987 D4 -0.07051 -0.00008 0.00000 0.01013 0.01001 -0.06050 D5 -2.76867 -0.00028 0.00000 -0.02116 -0.02178 -2.79045 D6 1.73992 0.00057 0.00000 0.04513 0.04537 1.78528 D7 0.03653 -0.00022 0.00000 -0.01366 -0.01353 0.02300 D8 2.89707 0.00015 0.00000 -0.00549 -0.00511 2.89195 D9 -2.85386 -0.00023 0.00000 -0.03757 -0.03792 -2.89178 D10 0.00668 0.00014 0.00000 -0.02940 -0.02951 -0.02283 D11 2.05096 0.00055 0.00000 -0.00370 -0.00264 2.04833 D12 -1.52746 0.00063 0.00000 0.03396 0.03402 -1.49344 D13 -0.69101 -0.00023 0.00000 0.14300 0.14307 -0.54793 D14 1.39876 -0.00003 0.00000 0.15607 0.15598 1.55473 D15 -2.87961 -0.00002 0.00000 0.15078 0.15120 -2.72841 D16 2.88447 0.00002 0.00000 0.11121 0.11120 2.99566 D17 -1.30896 0.00022 0.00000 0.12427 0.12410 -1.18486 D18 0.69586 0.00023 0.00000 0.11899 0.11932 0.81519 D19 1.11797 -0.00049 0.00000 0.07985 0.07940 1.19737 D20 -3.07545 -0.00028 0.00000 0.09291 0.09230 -2.98315 D21 -1.07063 -0.00027 0.00000 0.08763 0.08752 -0.98310 D22 0.92283 0.00096 0.00000 0.01571 0.01624 0.93907 D23 -3.11320 0.00078 0.00000 0.01744 0.01780 -3.09540 D24 -1.00475 0.00062 0.00000 0.01960 0.01976 -0.98499 D25 3.04099 0.00013 0.00000 0.01850 0.01853 3.05951 D26 -0.99504 -0.00005 0.00000 0.02023 0.02008 -0.97496 D27 1.11341 -0.00020 0.00000 0.02239 0.02205 1.13545 D28 -1.17640 0.00087 0.00000 0.01224 0.01275 -1.16365 D29 1.07076 0.00069 0.00000 0.01398 0.01430 1.08506 D30 -3.10398 0.00053 0.00000 0.01614 0.01627 -3.08771 D31 2.95831 0.00002 0.00000 0.01500 0.01523 2.97354 D32 0.09777 -0.00037 0.00000 0.00711 0.00708 0.10485 D33 -0.59909 0.00031 0.00000 -0.01956 -0.01877 -0.61786 D34 2.82355 -0.00007 0.00000 -0.02745 -0.02692 2.79663 D35 1.12058 -0.00035 0.00000 0.03845 0.03854 1.15912 D36 -1.73996 -0.00074 0.00000 0.03056 0.03039 -1.70957 D37 -1.64220 0.00014 0.00000 0.12841 0.12838 -1.51382 D38 2.64310 0.00005 0.00000 0.12765 0.12709 2.77019 D39 0.46486 0.00040 0.00000 0.11625 0.11587 0.58072 D40 1.09264 0.00029 0.00000 0.09430 0.09453 1.18718 D41 -0.90525 0.00020 0.00000 0.09354 0.09324 -0.81201 D42 -3.08349 0.00055 0.00000 0.08214 0.08202 -3.00147 D43 2.86869 0.00045 0.00000 0.10033 0.10069 2.96938 D44 0.87080 0.00037 0.00000 0.09957 0.09939 0.97020 D45 -1.30744 0.00071 0.00000 0.08817 0.08817 -1.21927 D46 -1.03955 -0.00073 0.00000 0.00674 0.00735 -1.03221 D47 3.00126 -0.00032 0.00000 -0.01756 -0.01857 2.98269 D48 0.90929 -0.00095 0.00000 -0.00636 -0.00640 0.90289 D49 3.12914 -0.00037 0.00000 0.01116 0.01159 3.14073 D50 0.88676 0.00004 0.00000 -0.01313 -0.01433 0.87244 D51 -1.20520 -0.00059 0.00000 -0.00193 -0.00216 -1.20736 D52 1.07799 -0.00044 0.00000 -0.00022 -0.00033 1.07767 D53 -1.16438 -0.00003 0.00000 -0.02451 -0.02624 -1.19062 D54 3.02684 -0.00067 0.00000 -0.01331 -0.01407 3.01277 D55 -1.67001 0.00037 0.00000 0.05462 0.05489 -1.61512 D56 0.15151 -0.00008 0.00000 -0.16387 -0.16416 -0.01265 D57 -1.90849 -0.00048 0.00000 -0.18432 -0.18415 -2.09264 D58 2.34029 -0.00029 0.00000 -0.17771 -0.17817 2.16212 D59 2.24023 0.00013 0.00000 -0.18145 -0.18195 2.05828 D60 0.18023 -0.00026 0.00000 -0.20191 -0.20194 -0.02171 D61 -1.85417 -0.00008 0.00000 -0.19530 -0.19597 -2.05014 D62 -2.01637 -0.00005 0.00000 -0.17938 -0.17926 -2.19564 D63 2.20681 -0.00045 0.00000 -0.19983 -0.19925 2.00756 D64 0.17241 -0.00026 0.00000 -0.19322 -0.19328 -0.02087 D65 -0.15153 0.00018 0.00000 -0.03612 -0.03611 -0.18764 D66 3.01790 -0.00085 0.00000 -0.04564 -0.04560 2.97230 D67 0.15861 0.00011 0.00000 0.02033 0.02030 0.17891 D68 -2.99102 0.00001 0.00000 0.04045 0.04041 -2.95061 D69 0.06692 0.00003 0.00000 -0.02069 -0.02086 0.04607 D70 -1.76136 0.00024 0.00000 0.00172 0.00192 -1.75944 D71 1.85597 0.00039 0.00000 -0.04473 -0.04470 1.81128 D72 1.82820 -0.00018 0.00000 0.07891 0.07857 1.90678 D73 -0.00008 0.00003 0.00000 0.10132 0.10135 0.10127 D74 -2.66594 0.00018 0.00000 0.05487 0.05474 -2.61120 D75 -1.77707 -0.00005 0.00000 -0.00099 -0.00101 -1.77808 D76 2.67784 0.00016 0.00000 0.02143 0.02177 2.69961 D77 0.01198 0.00031 0.00000 -0.02503 -0.02485 -0.01287 D78 -0.71275 0.00014 0.00000 -0.06195 -0.06139 -0.77414 D79 2.94085 0.00031 0.00000 0.02430 0.02418 2.96503 D80 -1.83885 -0.00114 0.00000 0.01251 0.01285 -1.82600 D81 1.27139 0.00002 0.00000 0.02352 0.02372 1.29511 D82 0.08374 -0.00026 0.00000 0.03835 0.03823 0.12196 D83 -3.08921 0.00091 0.00000 0.04936 0.04910 -3.04010 D84 2.80274 -0.00045 0.00000 -0.02923 -0.02902 2.77372 D85 -0.37020 0.00071 0.00000 -0.01822 -0.01814 -0.38834 D86 1.83359 0.00021 0.00000 -0.03446 -0.03439 1.79920 D87 -1.29899 0.00032 0.00000 -0.05694 -0.05701 -1.35601 D88 -0.10380 -0.00027 0.00000 0.00388 0.00397 -0.09983 D89 3.04680 -0.00016 0.00000 -0.01860 -0.01865 3.02815 D90 -2.80228 -0.00012 0.00000 -0.04151 -0.04127 -2.84355 D91 0.34832 -0.00001 0.00000 -0.06399 -0.06390 0.28442 Item Value Threshold Converged? Maximum Force 0.009046 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.250603 0.001800 NO RMS Displacement 0.055650 0.001200 NO Predicted change in Energy=-6.062999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310336 1.600163 0.277197 2 6 0 -0.988854 1.419619 -0.184236 3 6 0 0.768312 -0.677571 -0.290689 4 6 0 1.202452 0.535211 0.238657 5 1 0 0.678994 2.605804 0.462120 6 1 0 -1.638873 2.287184 -0.299962 7 1 0 1.497804 -1.463356 -0.470579 8 1 0 2.265444 0.717221 0.372402 9 6 0 -0.664363 -1.114324 -0.066395 10 1 0 -0.686576 -1.643951 0.895241 11 1 0 -0.962892 -1.851334 -0.818920 12 6 0 -1.665655 0.074352 -0.015467 13 1 0 -2.169862 0.085382 0.959995 14 1 0 -2.461664 -0.049536 -0.757823 15 8 0 1.661087 1.971344 -2.576687 16 6 0 0.486809 -0.025282 -2.408526 17 6 0 -0.444982 1.014957 -2.418615 18 1 0 0.327407 -1.045843 -2.738374 19 1 0 -1.491447 0.943344 -2.674635 20 6 0 1.819071 0.583708 -2.612501 21 8 0 2.895349 0.071253 -2.766327 22 6 0 0.293238 2.280126 -2.609996 23 8 0 -0.096687 3.403438 -2.783335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390471 0.000000 3 C 2.391717 2.738096 0.000000 4 C 1.389777 2.400591 1.392668 0.000000 5 H 1.086931 2.146282 3.369755 2.147394 0.000000 6 H 2.145816 1.090223 3.818953 3.381220 2.460649 7 H 3.369629 3.817984 1.087188 2.141148 4.254226 8 H 2.147347 3.375450 2.150939 1.086724 2.468121 9 C 2.904571 2.557352 1.514471 2.509785 3.990400 10 H 3.449650 3.262223 2.111166 2.957748 4.484728 11 H 3.838673 3.332061 2.157270 3.391574 4.919648 12 C 2.513621 1.515350 2.562291 2.915992 3.483349 13 H 2.985323 2.117600 3.283166 3.477812 3.836194 14 H 3.387736 2.157913 3.323460 3.841958 4.289851 15 O 3.179144 3.612536 3.611036 3.193585 3.255979 16 C 3.144252 3.035257 2.233821 2.798905 3.898737 17 C 2.860135 2.334951 2.977382 3.163114 3.477463 18 H 4.011896 3.786115 2.514197 3.482549 4.868399 19 H 3.520105 2.584865 3.662932 3.988850 4.160987 20 C 3.414647 3.805215 2.843541 2.917477 3.852524 21 O 4.275850 4.855133 3.348702 3.480098 4.664660 22 C 2.966231 2.875508 3.788516 3.462112 3.113322 23 O 3.575518 3.389221 4.859644 4.364278 3.430872 6 7 8 9 10 6 H 0.000000 7 H 4.892280 0.000000 8 H 4.261520 2.460651 0.000000 9 C 3.546051 2.227141 3.482941 0.000000 10 H 4.217725 2.582556 3.816139 1.098063 0.000000 11 H 4.225352 2.515332 4.294052 1.094804 1.748631 12 C 2.231206 3.546709 4.002158 1.555033 2.177280 13 H 2.591789 4.230473 4.518454 2.181581 2.279237 14 H 2.519302 4.214117 4.920455 2.200485 2.902708 15 O 4.021563 4.032309 3.261165 4.607671 5.534994 16 C 3.783128 2.616449 3.383551 2.827859 3.861580 17 C 2.744563 3.702877 3.901902 3.180394 4.255561 18 H 4.573968 2.585932 4.067102 2.850925 3.819562 19 H 2.732528 4.425572 4.842499 3.423591 4.481732 20 C 4.495224 2.980186 3.021047 3.941245 4.852317 21 O 5.617159 3.094933 3.265835 4.622421 5.401777 22 C 3.011538 4.476800 3.902175 4.348471 5.352112 23 O 3.129138 5.619335 4.770126 5.302282 6.273439 11 12 13 14 15 11 H 0.000000 12 C 2.201745 0.000000 13 H 2.893473 1.098122 0.000000 14 H 2.344467 1.095477 1.747641 0.000000 15 O 4.958616 4.607130 5.544470 4.938553 0.000000 16 C 2.821869 3.220211 4.291512 3.379186 2.322438 17 C 3.323083 2.854803 3.905678 2.821060 2.318446 18 H 2.449079 3.555469 4.603689 3.562882 3.302766 19 H 3.396067 2.802975 3.795639 2.366707 3.317356 20 C 4.109218 4.375768 5.377977 4.708027 1.397059 21 O 4.730196 5.326349 6.288246 5.722435 2.273699 22 C 4.674909 3.928649 4.860926 4.055534 1.402665 23 O 5.676431 4.604951 5.414801 4.649608 2.276701 16 17 18 19 20 16 C 0.000000 17 C 1.396579 0.000000 18 H 1.084322 2.223899 0.000000 19 H 2.218681 1.079705 2.696137 0.000000 20 C 1.478985 2.312899 2.212768 3.330574 0.000000 21 O 2.436884 3.488451 2.800538 4.473581 1.201934 22 C 2.322276 1.477243 3.328621 2.230754 2.281668 23 O 3.498152 2.441142 4.469674 2.830059 3.413238 21 22 23 21 O 0.000000 22 C 3.416802 0.000000 23 O 4.478395 1.201632 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895584 -0.633886 1.473534 2 6 0 1.320375 -1.360864 0.366979 3 6 0 1.296006 1.374053 0.237349 4 6 0 0.894479 0.754796 1.418374 5 1 0 0.375104 -1.141716 2.281388 6 1 0 1.175432 -2.441295 0.351268 7 1 0 1.149088 2.445909 0.130032 8 1 0 0.355476 1.323861 2.171108 9 6 0 2.401998 0.750474 -0.588212 10 1 0 3.349980 1.132379 -0.186687 11 1 0 2.353564 1.103621 -1.623364 12 6 0 2.411802 -0.803208 -0.524141 13 1 0 3.371301 -1.145608 -0.114269 14 1 0 2.346969 -1.238862 -1.527173 15 8 0 -2.032549 -0.016542 0.400275 16 6 0 -0.383875 0.698458 -1.070904 17 6 0 -0.385857 -0.698070 -1.082667 18 1 0 -0.069567 1.356224 -1.873593 19 1 0 0.005699 -1.338820 -1.858480 20 6 0 -1.502307 1.126552 -0.203009 21 8 0 -1.936103 2.223962 0.025377 22 6 0 -1.488624 -1.155055 -0.212426 23 8 0 -1.927663 -2.254319 -0.005588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2266616 0.8546166 0.6508882 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8431924427 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= 215 RedAO= T EigKep= 8.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000999 0.002638 0.000469 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.682718556 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008819438 0.010595759 0.002752851 2 6 0.000651708 -0.001495242 0.000131300 3 6 0.000311307 0.000840278 -0.000598287 4 6 0.007139036 -0.008531665 -0.000777997 5 1 0.000199716 0.000051101 -0.000256440 6 1 0.001484949 -0.001576868 -0.000612128 7 1 -0.000087651 -0.000346392 0.000358342 8 1 -0.000081858 -0.000222209 0.000739585 9 6 0.000641458 -0.001668723 0.000516230 10 1 0.000073603 -0.000470278 -0.000205309 11 1 -0.000056461 -0.000139768 -0.000281842 12 6 -0.000715481 0.001759215 -0.001484308 13 1 0.000030640 0.000111625 0.000140741 14 1 -0.000089260 0.000239137 0.000356743 15 8 0.000433412 0.000176732 -0.000975499 16 6 -0.002070334 0.001219350 -0.002800020 17 6 0.002443306 -0.001221427 0.000972469 18 1 -0.001764650 0.000785143 0.002303510 19 1 -0.001234043 0.000422282 0.000016102 20 6 0.002358441 0.000876717 0.001088743 21 8 0.000298690 -0.000104472 -0.000403121 22 6 -0.001081483 -0.001812536 -0.002019247 23 8 -0.000065610 0.000512241 0.001037583 ------------------------------------------------------------------- Cartesian Forces: Max 0.010595759 RMS 0.002387516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010187281 RMS 0.000989691 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 24 25 26 27 29 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 --- -0.03070 0.00095 0.00282 0.00887 0.01211 Eigenvalues --- 0.01304 0.01501 0.01599 0.01799 0.01889 Eigenvalues --- 0.02224 0.02658 0.02998 0.03054 0.03213 Eigenvalues --- 0.03502 0.03955 0.04266 0.04493 0.04547 Eigenvalues --- 0.04643 0.05290 0.05582 0.06314 0.08178 Eigenvalues --- 0.08334 0.08646 0.08931 0.09323 0.11088 Eigenvalues --- 0.11366 0.11465 0.11867 0.13311 0.13830 Eigenvalues --- 0.15042 0.17704 0.19143 0.21541 0.23594 Eigenvalues --- 0.24795 0.25058 0.26408 0.27285 0.28410 Eigenvalues --- 0.29282 0.30109 0.31485 0.31755 0.32657 Eigenvalues --- 0.32919 0.33169 0.34091 0.35865 0.35879 Eigenvalues --- 0.36007 0.36602 0.46104 0.48846 0.52592 Eigenvalues --- 0.57012 0.93159 0.941891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R2 D79 D33 1 0.54558 0.48833 0.16964 -0.16374 0.13871 D76 R12 D5 D74 D39 1 0.13512 0.13358 -0.13154 -0.12959 -0.12660 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04855 -0.06735 0.00210 -0.03070 2 R2 -0.03373 0.16964 -0.00014 0.00095 3 R3 -0.00033 -0.00073 0.00095 0.00282 4 R4 -0.00040 -0.00225 -0.00163 0.00887 5 R5 0.02185 -0.01076 0.00033 0.01211 6 R6 -0.40506 0.48833 0.00055 0.01304 7 R7 0.05511 -0.07287 0.00052 0.01501 8 R8 0.00242 0.00014 -0.00033 0.01599 9 R9 0.01672 -0.01318 0.00107 0.01799 10 R10 -0.45471 0.54558 0.00031 0.01889 11 R11 -0.00024 0.00123 0.00002 0.02224 12 R12 -0.09302 0.13358 0.00028 0.02658 13 R13 -0.00176 0.00023 -0.00048 0.02998 14 R14 0.00074 -0.00096 0.00012 0.03054 15 R15 0.00323 0.01855 0.00054 0.03213 16 R16 -0.00179 0.00030 -0.00031 0.03502 17 R17 0.00046 0.00332 0.00017 0.03955 18 R18 0.00632 0.00629 -0.00001 0.04266 19 R19 0.00200 -0.00276 0.00000 0.04493 20 R20 0.06100 -0.09215 0.00086 0.04547 21 R21 0.00901 -0.00626 0.00064 0.04643 22 R22 0.01776 -0.01480 0.00036 0.05290 23 R23 0.00720 -0.00432 0.00036 0.05582 24 R24 0.01390 0.00249 0.00008 0.06314 25 R25 -0.00183 0.00164 0.00042 0.08178 26 R26 -0.00170 0.00159 -0.00035 0.08334 27 A1 -0.01654 0.00629 0.00090 0.08646 28 A2 0.00705 0.01022 0.00187 0.08931 29 A3 0.01907 -0.01825 0.00035 0.09323 30 A4 -0.00569 0.04600 0.00111 0.11088 31 A5 -0.03778 0.02488 0.00138 0.11366 32 A6 0.03278 -0.07278 0.00081 0.11465 33 A7 -0.01279 -0.01542 -0.00011 0.11867 34 A8 0.07122 -0.05286 -0.00257 0.13311 35 A9 0.03495 -0.01228 -0.00312 0.13830 36 A10 -0.00440 0.00777 -0.00026 0.15042 37 A11 -0.03854 0.03435 0.00034 0.17704 38 A12 0.05647 -0.09913 -0.00198 0.19143 39 A13 -0.01249 0.02259 0.00047 0.21541 40 A14 0.02776 -0.01898 0.00337 0.23594 41 A15 0.04127 -0.02748 0.00125 0.24795 42 A16 -0.00516 0.01462 0.00210 0.25058 43 A17 0.01432 -0.01437 0.00593 0.26408 44 A18 0.00495 0.00487 0.00609 0.27285 45 A19 -0.05357 0.07578 -0.00025 0.28410 46 A20 0.00806 -0.01277 -0.00119 0.29282 47 A21 -0.00373 -0.00169 -0.00159 0.30109 48 A22 -0.01355 0.02350 0.00022 0.31485 49 A23 0.00565 0.00243 -0.00059 0.31755 50 A24 0.00651 -0.01170 -0.00022 0.32657 51 A25 -0.00099 -0.00194 0.00048 0.32919 52 A26 -0.00611 0.02984 0.00054 0.33169 53 A27 0.00493 -0.01150 0.00010 0.34091 54 A28 -0.00587 -0.01349 0.00009 0.35865 55 A29 0.00243 -0.00675 0.00016 0.35879 56 A30 -0.00125 0.00120 0.00091 0.36007 57 A31 0.00711 -0.00190 0.00068 0.36602 58 A32 0.01648 -0.00730 0.00118 0.46104 59 A33 0.00196 0.00331 0.00274 0.48846 60 A34 0.08250 -0.04853 -0.00218 0.52592 61 A35 0.04316 -0.03803 -0.00362 0.57012 62 A36 -0.04154 0.00287 0.00030 0.93159 63 A37 -0.01332 0.01548 0.00069 0.94189 64 A38 -0.01478 0.02764 0.000001000.00000 65 A39 0.03647 -0.01791 0.000001000.00000 66 A40 0.06397 -0.06534 0.000001000.00000 67 A41 0.05485 -0.06602 0.000001000.00000 68 A42 -0.04269 0.01832 0.000001000.00000 69 A43 -0.00103 0.01708 0.000001000.00000 70 A44 -0.02396 0.02984 0.000001000.00000 71 A45 -0.00875 0.04426 0.000001000.00000 72 A46 0.00678 -0.00243 0.000001000.00000 73 A47 -0.00047 -0.00073 0.000001000.00000 74 A48 -0.00621 0.00295 0.000001000.00000 75 A49 0.00142 -0.00674 0.000001000.00000 76 A50 0.00373 0.00347 0.000001000.00000 77 A51 -0.00508 0.00299 0.000001000.00000 78 D1 -0.03891 0.02613 0.000001000.00000 79 D2 0.11648 -0.12055 0.000001000.00000 80 D3 0.06386 -0.06808 0.000001000.00000 81 D4 0.01123 0.01514 0.000001000.00000 82 D5 0.16662 -0.13154 0.000001000.00000 83 D6 0.11399 -0.07907 0.000001000.00000 84 D7 -0.00751 -0.01072 0.000001000.00000 85 D8 0.05060 0.01095 0.000001000.00000 86 D9 -0.05613 -0.00345 0.000001000.00000 87 D10 0.00197 0.01822 0.000001000.00000 88 D11 0.12720 -0.09852 0.000001000.00000 89 D12 -0.02973 0.05290 0.000001000.00000 90 D13 -0.10932 0.10763 0.000001000.00000 91 D14 -0.10671 0.10962 0.000001000.00000 92 D15 -0.09857 0.09415 0.000001000.00000 93 D16 0.04060 -0.04949 0.000001000.00000 94 D17 0.04322 -0.04750 0.000001000.00000 95 D18 0.05135 -0.06297 0.000001000.00000 96 D19 -0.05661 0.01975 0.000001000.00000 97 D20 -0.05399 0.02174 0.000001000.00000 98 D21 -0.04585 0.00626 0.000001000.00000 99 D22 0.01045 0.02530 0.000001000.00000 100 D23 -0.00178 0.01555 0.000001000.00000 101 D24 -0.01469 0.03343 0.000001000.00000 102 D25 0.03188 0.03936 0.000001000.00000 103 D26 0.01965 0.02961 0.000001000.00000 104 D27 0.00674 0.04750 0.000001000.00000 105 D28 0.03816 0.01225 0.000001000.00000 106 D29 0.02593 0.00250 0.000001000.00000 107 D30 0.01303 0.02038 0.000001000.00000 108 D31 0.03367 -0.02450 0.000001000.00000 109 D32 -0.02599 -0.04312 0.000001000.00000 110 D33 -0.10438 0.13871 0.000001000.00000 111 D34 -0.16404 0.12010 0.000001000.00000 112 D35 -0.03194 0.05560 0.000001000.00000 113 D36 -0.09161 0.03699 0.000001000.00000 114 D37 0.09269 -0.11755 0.000001000.00000 115 D38 0.08347 -0.11257 0.000001000.00000 116 D39 0.09809 -0.12660 0.000001000.00000 117 D40 -0.04030 0.03848 0.000001000.00000 118 D41 -0.04952 0.04346 0.000001000.00000 119 D42 -0.03490 0.02943 0.000001000.00000 120 D43 0.01093 0.00690 0.000001000.00000 121 D44 0.00171 0.01188 0.000001000.00000 122 D45 0.01633 -0.00216 0.000001000.00000 123 D46 0.04140 -0.03553 0.000001000.00000 124 D47 0.04924 -0.01788 0.000001000.00000 125 D48 0.04473 -0.03303 0.000001000.00000 126 D49 0.02470 -0.01387 0.000001000.00000 127 D50 0.03254 0.00378 0.000001000.00000 128 D51 0.02804 -0.01137 0.000001000.00000 129 D52 0.02322 -0.02747 0.000001000.00000 130 D53 0.03106 -0.00982 0.000001000.00000 131 D54 0.02655 -0.02497 0.000001000.00000 132 D55 0.20502 -0.06554 0.000001000.00000 133 D56 0.00249 0.00963 0.000001000.00000 134 D57 -0.00146 0.00963 0.000001000.00000 135 D58 -0.01087 0.01532 0.000001000.00000 136 D59 0.00851 0.00044 0.000001000.00000 137 D60 0.00456 0.00044 0.000001000.00000 138 D61 -0.00486 0.00613 0.000001000.00000 139 D62 0.01876 -0.00477 0.000001000.00000 140 D63 0.01480 -0.00477 0.000001000.00000 141 D64 0.00539 0.00092 0.000001000.00000 142 D65 0.04857 0.06919 0.000001000.00000 143 D66 0.04341 0.07983 0.000001000.00000 144 D67 -0.04537 -0.08915 0.000001000.00000 145 D68 -0.05050 -0.06839 0.000001000.00000 146 D69 -0.02448 0.00646 0.000001000.00000 147 D70 -0.12022 0.10007 0.000001000.00000 148 D71 0.05000 -0.06756 0.000001000.00000 149 D72 0.06704 -0.05558 0.000001000.00000 150 D73 -0.02870 0.03803 0.000001000.00000 151 D74 0.14152 -0.12959 0.000001000.00000 152 D75 -0.06830 0.04150 0.000001000.00000 153 D76 -0.16404 0.13512 0.000001000.00000 154 D77 0.00618 -0.03251 0.000001000.00000 155 D78 0.08857 -0.06133 0.000001000.00000 156 D79 0.23840 -0.16374 0.000001000.00000 157 D80 -0.05014 -0.01290 0.000001000.00000 158 D81 -0.04428 -0.02484 0.000001000.00000 159 D82 -0.03501 -0.01978 0.000001000.00000 160 D83 -0.02915 -0.03172 0.000001000.00000 161 D84 -0.16686 0.05907 0.000001000.00000 162 D85 -0.16100 0.04713 0.000001000.00000 163 D86 0.08369 0.03312 0.000001000.00000 164 D87 0.08957 0.00969 0.000001000.00000 165 D88 0.02456 0.07321 0.000001000.00000 166 D89 0.03044 0.04977 0.000001000.00000 167 D90 0.18836 -0.07908 0.000001000.00000 168 D91 0.19424 -0.10252 0.000001000.00000 RFO step: Lambda0=1.435723920D-04 Lambda=-1.29467696D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02358496 RMS(Int)= 0.00035148 Iteration 2 RMS(Cart)= 0.00039418 RMS(Int)= 0.00013392 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62761 -0.00124 0.00000 0.00095 0.00107 2.62868 R2 2.62630 0.01019 0.00000 0.02894 0.02910 2.65540 R3 2.05400 0.00007 0.00000 -0.00043 -0.00043 2.05358 R4 2.06022 -0.00123 0.00000 -0.00570 -0.00541 2.05482 R5 2.86360 -0.00056 0.00000 -0.00181 -0.00171 2.86188 R6 4.41242 0.00097 0.00000 -0.09595 -0.09575 4.31667 R7 2.63176 -0.00016 0.00000 0.00095 0.00098 2.63274 R8 2.05449 0.00013 0.00000 0.00052 0.00052 2.05500 R9 2.86193 0.00047 0.00000 0.00216 0.00214 2.86407 R10 4.22131 0.00097 0.00000 0.02322 0.02308 4.24439 R11 2.05361 -0.00002 0.00000 -0.00008 -0.00008 2.05353 R12 8.64355 -0.00108 0.00000 -0.15145 -0.15179 8.49176 R13 2.07504 0.00005 0.00000 -0.00024 -0.00024 2.07480 R14 2.06888 0.00030 0.00000 0.00091 0.00091 2.06979 R15 2.93859 0.00195 0.00000 0.00457 0.00467 2.94326 R16 2.07515 0.00011 0.00000 0.00002 0.00002 2.07517 R17 2.07015 -0.00021 0.00000 -0.00075 -0.00075 2.06940 R18 2.64006 -0.00015 0.00000 0.00213 0.00205 2.64211 R19 2.65065 0.00063 0.00000 -0.00130 -0.00131 2.64934 R20 2.63915 -0.00094 0.00000 -0.00444 -0.00433 2.63482 R21 2.04907 -0.00054 0.00000 -0.00380 -0.00350 2.04557 R22 2.79488 0.00238 0.00000 0.00593 0.00588 2.80076 R23 2.04035 0.00117 0.00000 0.00341 0.00341 2.04375 R24 2.79159 -0.00089 0.00000 0.00006 0.00014 2.79173 R25 2.27133 0.00036 0.00000 -0.00035 -0.00035 2.27097 R26 2.27075 0.00035 0.00000 0.00032 0.00032 2.27108 A1 2.08412 -0.00165 0.00000 -0.01662 -0.01661 2.06750 A2 2.08691 0.00095 0.00000 0.01058 0.01038 2.09728 A3 2.08974 0.00059 0.00000 0.00077 0.00067 2.09041 A4 2.08172 -0.00145 0.00000 -0.00389 -0.00367 2.07806 A5 2.08935 0.00104 0.00000 -0.00005 -0.00055 2.08880 A6 1.69353 0.00136 0.00000 0.02600 0.02603 1.71956 A7 2.03978 0.00038 0.00000 -0.00523 -0.00530 2.03448 A8 1.74692 0.00019 0.00000 -0.01984 -0.01971 1.72720 A9 1.62758 -0.00143 0.00000 0.01640 0.01626 1.64384 A10 2.07503 -0.00029 0.00000 0.00027 0.00026 2.07528 A11 2.08259 0.00042 0.00000 0.00220 0.00211 2.08470 A12 1.71667 0.00104 0.00000 0.00888 0.00887 1.72554 A13 2.03848 -0.00023 0.00000 -0.00275 -0.00265 2.03583 A14 1.70998 0.00044 0.00000 0.00926 0.00919 1.71917 A15 1.67640 -0.00129 0.00000 -0.01776 -0.01773 1.65867 A16 2.06887 -0.00084 0.00000 -0.00068 -0.00067 2.06820 A17 2.08995 0.00040 0.00000 0.00028 0.00024 2.09019 A18 2.09158 0.00044 0.00000 0.00354 0.00352 2.09509 A19 0.67678 0.00021 0.00000 0.01048 0.01045 0.68723 A20 1.86286 0.00000 0.00000 0.00460 0.00466 1.86753 A21 1.92868 -0.00006 0.00000 -0.00064 -0.00066 1.92801 A22 1.97527 -0.00004 0.00000 -0.00603 -0.00611 1.96916 A23 1.84600 -0.00011 0.00000 -0.00049 -0.00050 1.84551 A24 1.90391 0.00039 0.00000 0.00412 0.00413 1.90804 A25 1.94070 -0.00016 0.00000 -0.00083 -0.00081 1.93989 A26 1.96858 0.00074 0.00000 0.00048 0.00054 1.96912 A27 1.87034 -0.00035 0.00000 -0.00281 -0.00286 1.86748 A28 1.92779 -0.00028 0.00000 0.00133 0.00135 1.92914 A29 1.90967 0.00009 0.00000 -0.00145 -0.00142 1.90825 A30 1.93825 -0.00030 0.00000 0.00198 0.00191 1.94016 A31 1.84363 0.00006 0.00000 0.00022 0.00023 1.84386 A32 1.90532 -0.00026 0.00000 0.00201 0.00192 1.90725 A33 1.88434 0.00040 0.00000 -0.00522 -0.00554 1.87879 A34 1.60290 -0.00083 0.00000 -0.02280 -0.02259 1.58031 A35 1.70871 0.00036 0.00000 0.00164 0.00168 1.71038 A36 2.21526 -0.00034 0.00000 -0.00616 -0.00667 2.20859 A37 1.86848 0.00016 0.00000 0.00494 0.00500 1.87348 A38 2.06919 0.00030 0.00000 0.01761 0.01754 2.08673 A39 1.85207 0.00060 0.00000 0.01056 0.01045 1.86252 A40 1.58344 -0.00082 0.00000 -0.01615 -0.01600 1.56744 A41 1.66287 0.00054 0.00000 0.03108 0.03109 1.69396 A42 2.21300 0.00017 0.00000 0.00167 0.00155 2.21455 A43 1.88119 0.00003 0.00000 -0.00248 -0.00269 1.87850 A44 2.10648 -0.00031 0.00000 -0.00868 -0.00865 2.09783 A45 0.66839 0.00058 0.00000 0.03618 0.03586 0.70425 A46 1.87925 -0.00059 0.00000 -0.00340 -0.00353 1.87572 A47 2.12707 0.00024 0.00000 0.00007 0.00012 2.12719 A48 2.27669 0.00036 0.00000 0.00347 0.00352 2.28021 A49 1.87100 0.00069 0.00000 0.00398 0.00400 1.87500 A50 2.12429 -0.00040 0.00000 -0.00070 -0.00080 2.12348 A51 2.28782 -0.00029 0.00000 -0.00304 -0.00314 2.28468 D1 -2.97565 0.00029 0.00000 0.00843 0.00817 -2.96748 D2 0.57758 0.00029 0.00000 0.03449 0.03435 0.61193 D3 -1.12987 0.00094 0.00000 -0.00009 -0.00018 -1.13005 D4 -0.06050 -0.00018 0.00000 -0.01765 -0.01785 -0.07835 D5 -2.79045 -0.00018 0.00000 0.00842 0.00833 -2.78212 D6 1.78528 0.00047 0.00000 -0.02616 -0.02619 1.75909 D7 0.02300 -0.00004 0.00000 -0.01346 -0.01347 0.00953 D8 2.89195 -0.00001 0.00000 -0.00014 -0.00006 2.89189 D9 -2.89178 0.00039 0.00000 0.01138 0.01115 -2.88063 D10 -0.02283 0.00042 0.00000 0.02470 0.02456 0.00173 D11 2.04833 0.00121 0.00000 0.04614 0.04621 2.09454 D12 -1.49344 0.00138 0.00000 0.02199 0.02193 -1.47151 D13 -0.54793 -0.00083 0.00000 -0.03741 -0.03747 -0.58541 D14 1.55473 -0.00051 0.00000 -0.04079 -0.04082 1.51391 D15 -2.72841 -0.00078 0.00000 -0.04140 -0.04144 -2.76985 D16 2.99566 -0.00041 0.00000 -0.01222 -0.01227 2.98339 D17 -1.18486 -0.00009 0.00000 -0.01561 -0.01562 -1.20048 D18 0.81519 -0.00036 0.00000 -0.01622 -0.01624 0.79895 D19 1.19737 0.00007 0.00000 0.00247 0.00241 1.19977 D20 -2.98315 0.00039 0.00000 -0.00092 -0.00094 -2.98409 D21 -0.98310 0.00012 0.00000 -0.00153 -0.00156 -0.98467 D22 0.93907 0.00087 0.00000 0.03026 0.03057 0.96964 D23 -3.09540 0.00089 0.00000 0.02852 0.02866 -3.06674 D24 -0.98499 0.00053 0.00000 0.02009 0.02004 -0.96495 D25 3.05951 -0.00021 0.00000 0.02855 0.02884 3.08836 D26 -0.97496 -0.00019 0.00000 0.02680 0.02693 -0.94803 D27 1.13545 -0.00056 0.00000 0.01838 0.01831 1.15377 D28 -1.16365 -0.00012 0.00000 0.02381 0.02384 -1.13981 D29 1.08506 -0.00010 0.00000 0.02207 0.02193 1.10699 D30 -3.08771 -0.00046 0.00000 0.01364 0.01331 -3.07440 D31 2.97354 0.00018 0.00000 -0.00488 -0.00482 2.96873 D32 0.10485 0.00016 0.00000 -0.01769 -0.01774 0.08712 D33 -0.61786 -0.00010 0.00000 -0.00628 -0.00618 -0.62404 D34 2.79663 -0.00013 0.00000 -0.01910 -0.01910 2.77753 D35 1.15912 -0.00088 0.00000 -0.02124 -0.02115 1.13797 D36 -1.70957 -0.00091 0.00000 -0.03405 -0.03407 -1.74364 D37 -1.51382 0.00012 0.00000 0.00012 0.00010 -1.51372 D38 2.77019 0.00029 0.00000 -0.00151 -0.00154 2.76864 D39 0.58072 0.00058 0.00000 0.00471 0.00468 0.58540 D40 1.18718 -0.00018 0.00000 -0.00053 -0.00054 1.18664 D41 -0.81201 -0.00002 0.00000 -0.00215 -0.00218 -0.81418 D42 -3.00147 0.00027 0.00000 0.00407 0.00405 -2.99742 D43 2.96938 -0.00042 0.00000 -0.00014 -0.00012 2.96926 D44 0.97020 -0.00026 0.00000 -0.00177 -0.00176 0.96844 D45 -1.21927 0.00003 0.00000 0.00446 0.00446 -1.21480 D46 -1.03221 -0.00043 0.00000 0.03002 0.03011 -1.00209 D47 2.98269 0.00019 0.00000 0.04867 0.04877 3.03146 D48 0.90289 -0.00001 0.00000 0.03462 0.03469 0.93759 D49 3.14073 -0.00050 0.00000 0.02515 0.02511 -3.11735 D50 0.87244 0.00012 0.00000 0.04380 0.04377 0.91621 D51 -1.20736 -0.00008 0.00000 0.02975 0.02969 -1.17767 D52 1.07767 -0.00008 0.00000 0.03000 0.02994 1.10760 D53 -1.19062 0.00054 0.00000 0.04865 0.04860 -1.14202 D54 3.01277 0.00035 0.00000 0.03460 0.03452 3.04729 D55 -1.61512 -0.00053 0.00000 0.01558 0.01492 -1.60020 D56 -0.01265 -0.00012 0.00000 0.01436 0.01431 0.00167 D57 -2.09264 -0.00021 0.00000 0.01857 0.01853 -2.07412 D58 2.16212 -0.00016 0.00000 0.01803 0.01799 2.18011 D59 2.05828 0.00012 0.00000 0.01914 0.01911 2.07739 D60 -0.02171 0.00003 0.00000 0.02335 0.02332 0.00161 D61 -2.05014 0.00008 0.00000 0.02280 0.02279 -2.02735 D62 -2.19564 0.00012 0.00000 0.02055 0.02053 -2.17511 D63 2.00756 0.00003 0.00000 0.02476 0.02474 2.03230 D64 -0.02087 0.00008 0.00000 0.02422 0.02421 0.00334 D65 -0.18764 0.00034 0.00000 0.02611 0.02614 -0.16150 D66 2.97230 -0.00026 0.00000 0.01870 0.01882 2.99112 D67 0.17891 0.00004 0.00000 -0.02025 -0.02034 0.15857 D68 -2.95061 -0.00032 0.00000 -0.03823 -0.03833 -2.98895 D69 0.04607 0.00012 0.00000 -0.02787 -0.02794 0.01813 D70 -1.75944 0.00063 0.00000 -0.01594 -0.01603 -1.77547 D71 1.81128 0.00097 0.00000 0.00978 0.00976 1.82104 D72 1.90678 -0.00085 0.00000 -0.06720 -0.06703 1.83974 D73 0.10127 -0.00034 0.00000 -0.05527 -0.05513 0.04614 D74 -2.61120 -0.00001 0.00000 -0.02955 -0.02934 -2.64054 D75 -1.77808 -0.00051 0.00000 -0.02967 -0.02965 -1.80772 D76 2.69961 0.00000 0.00000 -0.01774 -0.01774 2.68187 D77 -0.01287 0.00034 0.00000 0.00798 0.00805 -0.00482 D78 -0.77414 0.00041 0.00000 0.03811 0.03827 -0.73587 D79 2.96503 0.00010 0.00000 0.00130 0.00137 2.96639 D80 -1.82600 -0.00096 0.00000 -0.01724 -0.01699 -1.84299 D81 1.29511 -0.00030 0.00000 -0.00903 -0.00886 1.28626 D82 0.12196 -0.00035 0.00000 -0.02091 -0.02098 0.10099 D83 -3.04010 0.00030 0.00000 -0.01269 -0.01284 -3.05295 D84 2.77372 -0.00027 0.00000 0.00465 0.00481 2.77854 D85 -0.38834 0.00039 0.00000 0.01287 0.01295 -0.37539 D86 1.79920 0.00063 0.00000 0.02943 0.02947 1.82867 D87 -1.35601 0.00104 0.00000 0.04975 0.04976 -1.30625 D88 -0.09983 -0.00022 0.00000 0.00713 0.00714 -0.09269 D89 3.02815 0.00019 0.00000 0.02745 0.02743 3.05558 D90 -2.84355 -0.00004 0.00000 0.02806 0.02802 -2.81554 D91 0.28442 0.00037 0.00000 0.04838 0.04831 0.33273 Item Value Threshold Converged? Maximum Force 0.010187 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.097659 0.001800 NO RMS Displacement 0.023585 0.001200 NO Predicted change in Energy=-6.362351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294107 1.613270 0.290233 2 6 0 -0.988314 1.410421 -0.208998 3 6 0 0.779758 -0.672204 -0.279357 4 6 0 1.201876 0.541099 0.259796 5 1 0 0.655905 2.621606 0.472685 6 1 0 -1.644674 2.266953 -0.342792 7 1 0 1.515640 -1.452960 -0.456751 8 1 0 2.260583 0.726005 0.420499 9 6 0 -0.652082 -1.122700 -0.069742 10 1 0 -0.683023 -1.658803 0.887911 11 1 0 -0.937866 -1.856895 -0.830623 12 6 0 -1.659138 0.064716 -0.028413 13 1 0 -2.158891 0.083732 0.949228 14 1 0 -2.457748 -0.068361 -0.765781 15 8 0 1.671775 1.958750 -2.625908 16 6 0 0.471153 -0.017510 -2.405575 17 6 0 -0.444794 1.033668 -2.395454 18 1 0 0.275728 -1.039840 -2.702879 19 1 0 -1.496056 0.981045 -2.643926 20 6 0 1.812814 0.567788 -2.637915 21 8 0 2.879518 0.039420 -2.802732 22 6 0 0.308505 2.285644 -2.613542 23 8 0 -0.070327 3.417065 -2.757421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391036 0.000000 3 C 2.404928 2.732830 0.000000 4 C 1.405177 2.402586 1.393188 0.000000 5 H 1.086705 2.152932 3.380842 2.161462 0.000000 6 H 2.141704 1.087362 3.810583 3.382977 2.466464 7 H 3.384064 3.811839 1.087460 2.141998 4.266741 8 H 2.161304 3.379353 2.153516 1.086682 2.484153 9 C 2.917257 2.559130 1.515603 2.512764 4.003109 10 H 3.466765 3.273614 2.115567 2.964277 4.504114 11 H 3.849171 3.326307 2.158152 3.393800 4.929066 12 C 2.512910 1.514443 2.560125 2.914688 3.485428 13 H 2.964955 2.114673 3.273610 3.461106 3.819814 14 H 3.393487 2.157786 3.329066 3.849168 4.297040 15 O 3.243640 3.635683 3.636469 3.249281 3.327558 16 C 3.155657 2.998997 2.246033 2.819610 3.909405 17 C 2.845141 2.284283 2.981173 3.162989 3.458223 18 H 3.999756 3.717664 2.502531 3.483469 4.861577 19 H 3.494808 2.524093 3.674745 3.987981 4.127426 20 C 3.460283 3.802104 2.857898 2.961535 3.902875 21 O 4.327562 4.854609 3.358991 3.527782 4.726573 22 C 2.980638 2.868726 3.797284 3.478164 3.123836 23 O 3.560152 3.371021 4.856497 4.358128 3.404960 6 7 8 9 10 6 H 0.000000 7 H 4.882450 0.000000 8 H 4.267103 2.464224 0.000000 9 C 3.542534 2.226626 3.484489 0.000000 10 H 4.225040 2.585460 3.817146 1.097936 0.000000 11 H 4.212325 2.514485 4.297296 1.095287 1.748583 12 C 2.224611 3.544859 4.000380 1.557506 2.182422 13 H 2.588473 4.223787 4.497090 2.182716 2.284376 14 H 2.508725 4.219055 4.929597 2.203754 2.900664 15 O 4.038123 4.045909 3.338705 4.629215 5.565850 16 C 3.735046 2.636168 3.426598 2.817662 3.856555 17 C 2.678455 3.712841 3.917054 3.178337 4.252839 18 H 4.493644 2.598680 4.100409 2.793046 3.767770 19 H 2.640240 4.447295 4.854698 3.429936 4.483714 20 C 4.484303 2.988180 3.095066 3.940683 4.859873 21 O 5.610840 3.096933 3.353163 4.614321 5.403380 22 C 2.995256 4.481750 3.930457 4.360098 5.366746 23 O 3.103507 5.614759 4.772224 5.307685 6.279194 11 12 13 14 15 11 H 0.000000 12 C 2.203716 0.000000 13 H 2.902551 1.098133 0.000000 14 H 2.347999 1.095080 1.747485 0.000000 15 O 4.959074 4.629182 5.565185 4.962076 0.000000 16 C 2.801632 3.193086 4.264045 3.357077 2.322852 17 C 3.323728 2.831321 3.876519 2.814654 2.321368 18 H 2.376075 3.480879 4.530747 3.488267 3.308536 19 H 3.413730 2.776178 3.762350 2.356593 3.315326 20 C 4.087987 4.372303 5.373672 4.706089 1.398145 21 O 4.696557 5.319482 6.282096 5.713772 2.274585 22 C 4.678982 3.935357 4.861048 4.075256 1.401969 23 O 5.681534 4.605437 5.404854 4.670610 2.275720 16 17 18 19 20 16 C 0.000000 17 C 1.394287 0.000000 18 H 1.082469 2.216551 0.000000 19 H 2.218972 1.081508 2.688247 0.000000 20 C 1.482097 2.317893 2.225157 3.334583 0.000000 21 O 2.441557 3.493631 2.820372 4.478563 1.201747 22 C 2.318238 1.477317 3.326846 2.226959 2.283543 23 O 3.494754 2.439637 4.470653 2.824850 3.417438 21 22 23 21 O 0.000000 22 C 3.419273 0.000000 23 O 4.484655 1.201802 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916431 -0.680367 1.468724 2 6 0 1.310129 -1.362428 0.322087 3 6 0 1.301530 1.369933 0.272209 4 6 0 0.917462 0.724620 1.445681 5 1 0 0.399402 -1.206573 2.266670 6 1 0 1.159389 -2.437997 0.269306 7 1 0 1.151347 2.443795 0.189539 8 1 0 0.402535 1.277260 2.226909 9 6 0 2.398721 0.769214 -0.583571 10 1 0 3.353323 1.143327 -0.190841 11 1 0 2.332349 1.144536 -1.610403 12 6 0 2.403977 -0.787998 -0.553735 13 1 0 3.360492 -1.140587 -0.145501 14 1 0 2.343695 -1.203003 -1.565336 15 8 0 -2.062768 -0.006434 0.377216 16 6 0 -0.377630 0.696397 -1.058744 17 6 0 -0.379513 -0.697879 -1.064070 18 1 0 -0.023146 1.343480 -1.850807 19 1 0 0.007423 -1.344570 -1.839783 20 6 0 -1.506524 1.136459 -0.205189 21 8 0 -1.934064 2.236471 0.021480 22 6 0 -1.500089 -1.147062 -0.212594 23 8 0 -1.927391 -2.248163 0.009486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249884 0.8514136 0.6484571 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9961468477 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= 215 RedAO= T EigKep= 8.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004846 -0.001091 0.000929 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.683339683 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.001012212 -0.001873005 0.000214418 2 6 0.000393367 -0.000124911 0.000143380 3 6 -0.000157046 0.001243541 0.000058154 4 6 -0.001141398 0.001049581 0.000131064 5 1 -0.000057159 -0.000095214 0.000123779 6 1 0.000131471 0.000164274 -0.000268787 7 1 -0.000013593 -0.000042839 0.000145265 8 1 -0.000069819 0.000022487 0.000107917 9 6 0.000250458 -0.000410820 -0.000271262 10 1 0.000010991 -0.000047003 -0.000048043 11 1 0.000015656 -0.000005618 0.000044737 12 6 -0.000134416 0.000013822 -0.000144723 13 1 0.000035082 0.000015647 0.000020016 14 1 -0.000010727 0.000066029 -0.000062258 15 8 -0.000164481 -0.000018871 -0.000009615 16 6 0.000741764 -0.000360382 -0.001007991 17 6 -0.000342488 0.000082044 0.000851877 18 1 -0.000311899 0.000126413 0.000736966 19 1 0.000083849 -0.000030694 -0.000267210 20 6 -0.000404164 -0.000175588 -0.000034207 21 8 -0.000003003 -0.000005368 -0.000085063 22 6 0.000148535 0.000443739 -0.000398544 23 8 -0.000013193 -0.000037262 0.000020130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873005 RMS 0.000437431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001712895 RMS 0.000204327 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 29 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 --- -0.03291 0.00117 0.00275 0.01021 0.01206 Eigenvalues --- 0.01272 0.01486 0.01602 0.01779 0.01903 Eigenvalues --- 0.02223 0.02657 0.02999 0.03040 0.03198 Eigenvalues --- 0.03505 0.03956 0.04267 0.04483 0.04566 Eigenvalues --- 0.04647 0.05286 0.05600 0.06321 0.08173 Eigenvalues --- 0.08332 0.08651 0.08956 0.09337 0.11103 Eigenvalues --- 0.11331 0.11460 0.11844 0.13226 0.13786 Eigenvalues --- 0.15051 0.17719 0.19123 0.21541 0.23635 Eigenvalues --- 0.24819 0.25103 0.26503 0.27541 0.28420 Eigenvalues --- 0.29288 0.30131 0.31485 0.31756 0.32675 Eigenvalues --- 0.32922 0.33169 0.34141 0.35864 0.35879 Eigenvalues --- 0.36014 0.36621 0.46092 0.48843 0.52487 Eigenvalues --- 0.56909 0.93161 0.941891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R2 D79 R12 1 0.54469 0.48701 0.17701 -0.17455 0.15587 D33 D34 D5 D74 D76 1 0.14139 0.13108 -0.13012 -0.12964 0.12417 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05069 -0.06626 -0.00065 -0.03291 2 R2 -0.04009 0.17701 -0.00014 0.00117 3 R3 -0.00024 -0.00080 -0.00048 0.00275 4 R4 0.00154 -0.00184 0.00000 0.01021 5 R5 0.02286 -0.01138 -0.00001 0.01206 6 R6 -0.39549 0.48701 0.00003 0.01272 7 R7 0.05715 -0.07201 0.00008 0.01486 8 R8 0.00239 -0.00009 -0.00004 0.01602 9 R9 0.01668 -0.01259 0.00014 0.01779 10 R10 -0.46447 0.54469 -0.00004 0.01903 11 R11 -0.00023 0.00109 -0.00003 0.02223 12 R12 -0.06521 0.15587 -0.00005 0.02657 13 R13 -0.00176 0.00033 0.00002 0.02999 14 R14 0.00057 -0.00066 0.00009 0.03040 15 R15 0.00199 0.01844 -0.00005 0.03198 16 R16 -0.00185 0.00017 0.00000 0.03505 17 R17 0.00066 0.00324 -0.00003 0.03956 18 R18 0.00541 0.00622 0.00008 0.04267 19 R19 0.00253 -0.00094 -0.00004 0.04483 20 R20 0.06396 -0.09296 0.00008 0.04566 21 R21 0.00884 -0.00250 0.00006 0.04647 22 R22 0.01631 -0.01309 0.00000 0.05286 23 R23 0.00666 -0.00426 -0.00005 0.05600 24 R24 0.01521 0.00058 -0.00012 0.06321 25 R25 -0.00182 0.00175 0.00004 0.08173 26 R26 -0.00184 0.00162 -0.00002 0.08332 27 A1 -0.01378 0.00579 -0.00018 0.08651 28 A2 0.00581 0.01099 -0.00014 0.08956 29 A3 0.02047 -0.01812 -0.00011 0.09337 30 A4 -0.00599 0.04168 0.00010 0.11103 31 A5 -0.04085 0.02829 -0.00014 0.11331 32 A6 0.02802 -0.07527 0.00000 0.11460 33 A7 -0.01240 -0.01305 -0.00004 0.11844 34 A8 0.07568 -0.04259 0.00029 0.13226 35 A9 0.03487 -0.01555 -0.00023 0.13786 36 A10 -0.00548 0.00964 0.00012 0.15051 37 A11 -0.04003 0.03121 0.00064 0.17719 38 A12 0.05416 -0.10371 0.00001 0.19123 39 A13 -0.01166 0.02574 0.00041 0.21541 40 A14 0.02808 -0.02236 -0.00050 0.23635 41 A15 0.04687 -0.02301 -0.00016 0.24819 42 A16 -0.00638 0.01656 -0.00041 0.25103 43 A17 0.01513 -0.01617 -0.00064 0.26503 44 A18 0.00452 0.00257 -0.00174 0.27541 45 A19 -0.05525 0.06888 0.00034 0.28420 46 A20 0.00754 -0.01324 -0.00018 0.29288 47 A21 -0.00371 -0.00339 0.00025 0.30131 48 A22 -0.01309 0.02779 -0.00004 0.31485 49 A23 0.00585 0.00110 0.00006 0.31756 50 A24 0.00617 -0.01246 0.00042 0.32675 51 A25 -0.00098 -0.00224 -0.00013 0.32922 52 A26 -0.00686 0.03037 0.00006 0.33169 53 A27 0.00583 -0.01163 -0.00037 0.34141 54 A28 -0.00613 -0.01319 -0.00008 0.35864 55 A29 0.00360 -0.00640 -0.00008 0.35879 56 A30 -0.00218 -0.00003 -0.00036 0.36014 57 A31 0.00719 -0.00172 0.00002 0.36621 58 A32 0.01588 -0.00912 -0.00007 0.46092 59 A33 0.00321 0.00171 -0.00019 0.48843 60 A34 0.09092 -0.05144 -0.00006 0.52487 61 A35 0.04412 -0.04339 -0.00090 0.56909 62 A36 -0.04226 0.00631 0.00001 0.93161 63 A37 -0.01280 0.01623 0.00000 0.94189 64 A38 -0.01646 0.02547 0.000001000.00000 65 A39 0.03461 -0.01375 0.000001000.00000 66 A40 0.06958 -0.04873 0.000001000.00000 67 A41 0.05077 -0.07136 0.000001000.00000 68 A42 -0.04460 0.01662 0.000001000.00000 69 A43 -0.00316 0.01634 0.000001000.00000 70 A44 -0.02400 0.02778 0.000001000.00000 71 A45 -0.01592 0.03922 0.000001000.00000 72 A46 0.00661 -0.00395 0.000001000.00000 73 A47 0.00009 0.00027 0.000001000.00000 74 A48 -0.00665 0.00355 0.000001000.00000 75 A49 0.00166 -0.00688 0.000001000.00000 76 A50 0.00346 0.00330 0.000001000.00000 77 A51 -0.00512 0.00372 0.000001000.00000 78 D1 -0.04175 0.01926 0.000001000.00000 79 D2 0.11112 -0.12154 0.000001000.00000 80 D3 0.06335 -0.06483 0.000001000.00000 81 D4 0.01656 0.01068 0.000001000.00000 82 D5 0.16943 -0.13012 0.000001000.00000 83 D6 0.12166 -0.07341 0.000001000.00000 84 D7 -0.00481 -0.01264 0.000001000.00000 85 D8 0.05257 0.00048 0.000001000.00000 86 D9 -0.06074 -0.00839 0.000001000.00000 87 D10 -0.00335 0.00473 0.000001000.00000 88 D11 0.12050 -0.10435 0.000001000.00000 89 D12 -0.03480 0.04182 0.000001000.00000 90 D13 -0.10388 0.11323 0.000001000.00000 91 D14 -0.09964 0.11576 0.000001000.00000 92 D15 -0.09104 0.10062 0.000001000.00000 93 D16 0.04348 -0.03721 0.000001000.00000 94 D17 0.04771 -0.03468 0.000001000.00000 95 D18 0.05631 -0.04982 0.000001000.00000 96 D19 -0.05838 0.02163 0.000001000.00000 97 D20 -0.05415 0.02416 0.000001000.00000 98 D21 -0.04555 0.00902 0.000001000.00000 99 D22 0.00304 0.02116 0.000001000.00000 100 D23 -0.00993 0.01708 0.000001000.00000 101 D24 -0.02082 0.03332 0.000001000.00000 102 D25 0.02507 0.03249 0.000001000.00000 103 D26 0.01210 0.02841 0.000001000.00000 104 D27 0.00121 0.04465 0.000001000.00000 105 D28 0.03244 0.00868 0.000001000.00000 106 D29 0.01948 0.00459 0.000001000.00000 107 D30 0.00859 0.02084 0.000001000.00000 108 D31 0.03618 -0.02718 0.000001000.00000 109 D32 -0.02299 -0.03748 0.000001000.00000 110 D33 -0.10585 0.14139 0.000001000.00000 111 D34 -0.16502 0.13108 0.000001000.00000 112 D35 -0.02855 0.05987 0.000001000.00000 113 D36 -0.08771 0.04956 0.000001000.00000 114 D37 0.09530 -0.11619 0.000001000.00000 115 D38 0.08611 -0.10848 0.000001000.00000 116 D39 0.10013 -0.12379 0.000001000.00000 117 D40 -0.04182 0.04454 0.000001000.00000 118 D41 -0.05100 0.05224 0.000001000.00000 119 D42 -0.03699 0.03694 0.000001000.00000 120 D43 0.01272 0.01198 0.000001000.00000 121 D44 0.00353 0.01969 0.000001000.00000 122 D45 0.01755 0.00439 0.000001000.00000 123 D46 0.03403 -0.04308 0.000001000.00000 124 D47 0.04109 -0.02895 0.000001000.00000 125 D48 0.03848 -0.04216 0.000001000.00000 126 D49 0.01753 -0.01915 0.000001000.00000 127 D50 0.02458 -0.00502 0.000001000.00000 128 D51 0.02197 -0.01823 0.000001000.00000 129 D52 0.01436 -0.03661 0.000001000.00000 130 D53 0.02142 -0.02249 0.000001000.00000 131 D54 0.01881 -0.03570 0.000001000.00000 132 D55 0.20338 -0.07323 0.000001000.00000 133 D56 -0.00066 0.00269 0.000001000.00000 134 D57 -0.00606 0.00238 0.000001000.00000 135 D58 -0.01574 0.00837 0.000001000.00000 136 D59 0.00470 -0.00475 0.000001000.00000 137 D60 -0.00071 -0.00506 0.000001000.00000 138 D61 -0.01039 0.00093 0.000001000.00000 139 D62 0.01501 -0.01226 0.000001000.00000 140 D63 0.00960 -0.01256 0.000001000.00000 141 D64 -0.00008 -0.00657 0.000001000.00000 142 D65 0.04393 0.06262 0.000001000.00000 143 D66 0.04007 0.07338 0.000001000.00000 144 D67 -0.04199 -0.07734 0.000001000.00000 145 D68 -0.04321 -0.05447 0.000001000.00000 146 D69 -0.01941 0.01391 0.000001000.00000 147 D70 -0.12022 0.08271 0.000001000.00000 148 D71 0.04986 -0.06501 0.000001000.00000 149 D72 0.08399 -0.05072 0.000001000.00000 150 D73 -0.01682 0.01807 0.000001000.00000 151 D74 0.15326 -0.12964 0.000001000.00000 152 D75 -0.06510 0.05538 0.000001000.00000 153 D76 -0.16591 0.12417 0.000001000.00000 154 D77 0.00417 -0.02354 0.000001000.00000 155 D78 0.07616 -0.06018 0.000001000.00000 156 D79 0.24180 -0.17455 0.000001000.00000 157 D80 -0.04787 -0.01095 0.000001000.00000 158 D81 -0.04348 -0.02303 0.000001000.00000 159 D82 -0.03067 -0.02160 0.000001000.00000 160 D83 -0.02627 -0.03368 0.000001000.00000 161 D84 -0.17638 0.06937 0.000001000.00000 162 D85 -0.17198 0.05729 0.000001000.00000 163 D86 0.07973 0.02228 0.000001000.00000 164 D87 0.08106 -0.00346 0.000001000.00000 165 D88 0.02371 0.06043 0.000001000.00000 166 D89 0.02505 0.03469 0.000001000.00000 167 D90 0.18715 -0.07234 0.000001000.00000 168 D91 0.18849 -0.09808 0.000001000.00000 RFO step: Lambda0=1.268832002D-05 Lambda=-1.21972438D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01713228 RMS(Int)= 0.00016987 Iteration 2 RMS(Cart)= 0.00019561 RMS(Int)= 0.00009127 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62868 0.00000 0.00000 0.00038 0.00036 2.62903 R2 2.65540 -0.00171 0.00000 -0.00593 -0.00598 2.64942 R3 2.05358 -0.00008 0.00000 -0.00008 -0.00008 2.05349 R4 2.05482 0.00027 0.00000 0.00077 0.00083 2.05565 R5 2.86188 -0.00012 0.00000 0.00174 0.00177 2.86366 R6 4.31667 -0.00003 0.00000 -0.03816 -0.03789 4.27878 R7 2.63274 -0.00025 0.00000 -0.00602 -0.00605 2.62669 R8 2.05500 0.00000 0.00000 0.00002 0.00002 2.05503 R9 2.86407 -0.00022 0.00000 -0.00244 -0.00239 2.86169 R10 4.24439 0.00012 0.00000 0.07225 0.07218 4.31657 R11 2.05353 -0.00004 0.00000 0.00027 0.00027 2.05380 R12 8.49176 -0.00018 0.00000 -0.07006 -0.07026 8.42150 R13 2.07480 -0.00001 0.00000 0.00040 0.00040 2.07519 R14 2.06979 -0.00004 0.00000 -0.00047 -0.00047 2.06933 R15 2.94326 -0.00014 0.00000 0.00116 0.00129 2.94455 R16 2.07517 0.00001 0.00000 -0.00031 -0.00031 2.07486 R17 2.06940 0.00004 0.00000 0.00039 0.00039 2.06979 R18 2.64211 0.00000 0.00000 0.00593 0.00590 2.64801 R19 2.64934 -0.00022 0.00000 -0.00596 -0.00601 2.64332 R20 2.63482 0.00032 0.00000 -0.00134 -0.00127 2.63355 R21 2.04557 -0.00013 0.00000 -0.00292 -0.00279 2.04278 R22 2.80076 -0.00036 0.00000 -0.00784 -0.00782 2.79294 R23 2.04375 -0.00001 0.00000 0.00039 0.00039 2.04414 R24 2.79173 0.00030 0.00000 0.00647 0.00648 2.79820 R25 2.27097 0.00001 0.00000 -0.00002 -0.00002 2.27095 R26 2.27108 -0.00004 0.00000 -0.00011 -0.00011 2.27097 A1 2.06750 0.00027 0.00000 0.00150 0.00154 2.06905 A2 2.09728 -0.00011 0.00000 -0.00242 -0.00244 2.09485 A3 2.09041 -0.00015 0.00000 -0.00019 -0.00022 2.09019 A4 2.07806 0.00012 0.00000 -0.00037 -0.00044 2.07761 A5 2.08880 -0.00012 0.00000 -0.00191 -0.00199 2.08681 A6 1.71956 0.00034 0.00000 0.00592 0.00597 1.72553 A7 2.03448 -0.00001 0.00000 -0.00152 -0.00144 2.03304 A8 1.72720 -0.00017 0.00000 -0.00737 -0.00726 1.71994 A9 1.64384 -0.00018 0.00000 0.01027 0.01016 1.65400 A10 2.07528 0.00004 0.00000 0.00073 0.00064 2.07593 A11 2.08470 0.00012 0.00000 0.00638 0.00629 2.09098 A12 1.72554 0.00043 0.00000 -0.00576 -0.00568 1.71985 A13 2.03583 -0.00022 0.00000 0.00080 0.00079 2.03662 A14 1.71917 -0.00007 0.00000 0.00160 0.00162 1.72079 A15 1.65867 -0.00022 0.00000 -0.01378 -0.01382 1.64485 A16 2.06820 0.00002 0.00000 0.00023 0.00025 2.06845 A17 2.09019 -0.00009 0.00000 0.00088 0.00084 2.09103 A18 2.09509 0.00007 0.00000 0.00123 0.00120 2.09629 A19 0.68723 -0.00005 0.00000 0.00224 0.00219 0.68941 A20 1.86753 0.00003 0.00000 -0.00012 -0.00014 1.86739 A21 1.92801 0.00006 0.00000 0.00225 0.00225 1.93026 A22 1.96916 -0.00018 0.00000 -0.00187 -0.00186 1.96730 A23 1.84551 -0.00005 0.00000 -0.00148 -0.00148 1.84403 A24 1.90804 -0.00002 0.00000 -0.00031 -0.00032 1.90772 A25 1.93989 0.00016 0.00000 0.00146 0.00147 1.94135 A26 1.96912 -0.00016 0.00000 -0.00027 -0.00028 1.96884 A27 1.86748 0.00005 0.00000 -0.00113 -0.00112 1.86637 A28 1.92914 -0.00001 0.00000 -0.00011 -0.00012 1.92902 A29 1.90825 -0.00004 0.00000 -0.00062 -0.00064 1.90761 A30 1.94016 0.00017 0.00000 0.00125 0.00127 1.94143 A31 1.84386 0.00000 0.00000 0.00085 0.00085 1.84471 A32 1.90725 0.00007 0.00000 0.00052 0.00051 1.90776 A33 1.87879 -0.00021 0.00000 -0.01086 -0.01102 1.86778 A34 1.58031 -0.00004 0.00000 -0.01555 -0.01548 1.56483 A35 1.71038 0.00026 0.00000 -0.00867 -0.00859 1.70179 A36 2.20859 0.00007 0.00000 0.00355 0.00327 2.21187 A37 1.87348 -0.00010 0.00000 0.00325 0.00316 1.87665 A38 2.08673 0.00003 0.00000 0.01167 0.01132 2.09804 A39 1.86252 -0.00016 0.00000 0.00807 0.00785 1.87037 A40 1.56744 -0.00001 0.00000 -0.00418 -0.00402 1.56343 A41 1.69396 0.00033 0.00000 0.01683 0.01686 1.71082 A42 2.21455 0.00013 0.00000 -0.00298 -0.00310 2.21145 A43 1.87850 -0.00005 0.00000 -0.00229 -0.00228 1.87622 A44 2.09783 -0.00015 0.00000 -0.00339 -0.00348 2.09435 A45 0.70425 0.00005 0.00000 0.02499 0.02481 0.72906 A46 1.87572 0.00017 0.00000 -0.00028 -0.00024 1.87548 A47 2.12719 -0.00008 0.00000 -0.00292 -0.00294 2.12425 A48 2.28021 -0.00009 0.00000 0.00324 0.00321 2.28343 A49 1.87500 -0.00009 0.00000 -0.00049 -0.00048 1.87452 A50 2.12348 0.00008 0.00000 0.00357 0.00356 2.12705 A51 2.28468 0.00001 0.00000 -0.00309 -0.00310 2.28158 D1 -2.96748 0.00007 0.00000 -0.00283 -0.00286 -2.97035 D2 0.61193 0.00008 0.00000 0.00717 0.00716 0.61909 D3 -1.13005 0.00011 0.00000 -0.00803 -0.00792 -1.13797 D4 -0.07835 0.00006 0.00000 -0.00775 -0.00779 -0.08614 D5 -2.78212 0.00008 0.00000 0.00225 0.00223 -2.77989 D6 1.75909 0.00011 0.00000 -0.01295 -0.01285 1.74624 D7 0.00953 -0.00004 0.00000 -0.01571 -0.01570 -0.00617 D8 2.89189 0.00001 0.00000 -0.00553 -0.00554 2.88635 D9 -2.88063 -0.00004 0.00000 -0.01048 -0.01046 -2.89108 D10 0.00173 0.00001 0.00000 -0.00030 -0.00029 0.00144 D11 2.09454 0.00024 0.00000 0.02258 0.02259 2.11713 D12 -1.47151 0.00020 0.00000 0.01278 0.01272 -1.45879 D13 -0.58541 0.00005 0.00000 0.00181 0.00184 -0.58357 D14 1.51391 -0.00007 0.00000 0.00014 0.00013 1.51405 D15 -2.76985 -0.00005 0.00000 0.00046 0.00046 -2.76939 D16 2.98339 0.00003 0.00000 0.01128 0.01136 2.99475 D17 -1.20048 -0.00009 0.00000 0.00961 0.00966 -1.19082 D18 0.79895 -0.00007 0.00000 0.00993 0.00999 0.80893 D19 1.19977 0.00032 0.00000 0.01450 0.01451 1.21428 D20 -2.98409 0.00020 0.00000 0.01282 0.01280 -2.97129 D21 -0.98467 0.00022 0.00000 0.01315 0.01313 -0.97154 D22 0.96964 -0.00031 0.00000 0.02298 0.02316 0.99281 D23 -3.06674 -0.00022 0.00000 0.02009 0.02015 -3.04659 D24 -0.96495 -0.00035 0.00000 0.01724 0.01723 -0.94772 D25 3.08836 -0.00014 0.00000 0.02222 0.02235 3.11071 D26 -0.94803 -0.00004 0.00000 0.01934 0.01934 -0.92869 D27 1.15377 -0.00017 0.00000 0.01648 0.01642 1.17019 D28 -1.13981 -0.00021 0.00000 0.02166 0.02183 -1.11798 D29 1.10699 -0.00012 0.00000 0.01878 0.01882 1.12581 D30 -3.07440 -0.00025 0.00000 0.01592 0.01590 -3.05850 D31 2.96873 0.00011 0.00000 -0.00617 -0.00620 2.96253 D32 0.08712 0.00008 0.00000 -0.01633 -0.01634 0.07078 D33 -0.62404 -0.00011 0.00000 0.01327 0.01328 -0.61076 D34 2.77753 -0.00013 0.00000 0.00311 0.00315 2.78068 D35 1.13797 -0.00008 0.00000 -0.00475 -0.00483 1.13314 D36 -1.74364 -0.00010 0.00000 -0.01491 -0.01497 -1.75861 D37 -1.51372 0.00014 0.00000 -0.00346 -0.00349 -1.51721 D38 2.76864 0.00015 0.00000 -0.00279 -0.00281 2.76583 D39 0.58540 0.00003 0.00000 -0.00506 -0.00510 0.58031 D40 1.18664 -0.00001 0.00000 0.01548 0.01548 1.20212 D41 -0.81418 0.00000 0.00000 0.01616 0.01616 -0.79802 D42 -2.99742 -0.00012 0.00000 0.01389 0.01388 -2.98354 D43 2.96926 -0.00026 0.00000 0.01012 0.01014 2.97940 D44 0.96844 -0.00025 0.00000 0.01080 0.01082 0.97925 D45 -1.21480 -0.00036 0.00000 0.00853 0.00854 -1.20627 D46 -1.00209 0.00024 0.00000 0.02427 0.02418 -0.97791 D47 3.03146 0.00023 0.00000 0.02981 0.02965 3.06112 D48 0.93759 0.00018 0.00000 0.02139 0.02135 0.95894 D49 -3.11735 0.00010 0.00000 0.02462 0.02460 -3.09275 D50 0.91621 0.00010 0.00000 0.03017 0.03007 0.94628 D51 -1.17767 0.00004 0.00000 0.02174 0.02176 -1.15590 D52 1.10760 0.00039 0.00000 0.02649 0.02645 1.13406 D53 -1.14202 0.00038 0.00000 0.03203 0.03192 -1.11010 D54 3.04729 0.00033 0.00000 0.02361 0.02362 3.07090 D55 -1.60020 -0.00046 0.00000 -0.00362 -0.00359 -1.60379 D56 0.00167 0.00003 0.00000 -0.00049 -0.00048 0.00119 D57 -2.07412 0.00010 0.00000 0.00152 0.00153 -2.07258 D58 2.18011 0.00003 0.00000 0.00013 0.00014 2.18026 D59 2.07739 -0.00005 0.00000 -0.00204 -0.00204 2.07535 D60 0.00161 0.00002 0.00000 -0.00004 -0.00003 0.00158 D61 -2.02735 -0.00005 0.00000 -0.00142 -0.00142 -2.02877 D62 -2.17511 -0.00003 0.00000 -0.00318 -0.00319 -2.17830 D63 2.03230 0.00004 0.00000 -0.00118 -0.00118 2.03112 D64 0.00334 -0.00003 0.00000 -0.00257 -0.00256 0.00077 D65 -0.16150 0.00002 0.00000 0.00578 0.00585 -0.15565 D66 2.99112 -0.00002 0.00000 0.00211 0.00223 2.99335 D67 0.15857 -0.00002 0.00000 -0.00139 -0.00144 0.15713 D68 -2.98895 -0.00002 0.00000 -0.00353 -0.00361 -2.99256 D69 0.01813 -0.00008 0.00000 -0.02652 -0.02647 -0.00834 D70 -1.77547 0.00001 0.00000 -0.02625 -0.02616 -1.80163 D71 1.82104 0.00021 0.00000 -0.00538 -0.00533 1.81571 D72 1.83974 -0.00027 0.00000 -0.05483 -0.05487 1.78487 D73 0.04614 -0.00018 0.00000 -0.05457 -0.05456 -0.00842 D74 -2.64054 0.00002 0.00000 -0.03370 -0.03373 -2.67427 D75 -1.80772 -0.00025 0.00000 -0.01368 -0.01365 -1.82137 D76 2.68187 -0.00017 0.00000 -0.01342 -0.01334 2.66852 D77 -0.00482 0.00004 0.00000 0.00745 0.00749 0.00267 D78 -0.73587 -0.00004 0.00000 0.01968 0.02024 -0.71563 D79 2.96639 -0.00003 0.00000 -0.02344 -0.02322 2.94318 D80 -1.84299 0.00010 0.00000 0.00568 0.00576 -1.83723 D81 1.28626 0.00013 0.00000 0.00973 0.00977 1.29603 D82 0.10099 -0.00005 0.00000 -0.00858 -0.00865 0.09234 D83 -3.05295 -0.00001 0.00000 -0.00453 -0.00464 -3.05758 D84 2.77854 -0.00002 0.00000 0.02660 0.02681 2.80535 D85 -0.37539 0.00002 0.00000 0.03066 0.03083 -0.34457 D86 1.82867 -0.00007 0.00000 0.01034 0.01019 1.83886 D87 -1.30625 -0.00008 0.00000 0.01271 0.01259 -1.29366 D88 -0.09269 -0.00002 0.00000 -0.00425 -0.00423 -0.09692 D89 3.05558 -0.00002 0.00000 -0.00187 -0.00183 3.05375 D90 -2.81554 0.00009 0.00000 0.01486 0.01485 -2.80069 D91 0.33273 0.00009 0.00000 0.01724 0.01725 0.34998 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.067912 0.001800 NO RMS Displacement 0.017137 0.001200 NO Predicted change in Energy=-5.712510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286050 1.611505 0.292357 2 6 0 -0.990718 1.401993 -0.218989 3 6 0 0.787426 -0.669659 -0.258235 4 6 0 1.200060 0.548654 0.268550 5 1 0 0.639352 2.622715 0.475287 6 1 0 -1.651977 2.255113 -0.354030 7 1 0 1.529539 -1.444287 -0.436608 8 1 0 2.256779 0.741046 0.434421 9 6 0 -0.641913 -1.129468 -0.061274 10 1 0 -0.679166 -1.658864 0.900117 11 1 0 -0.915490 -1.871941 -0.818245 12 6 0 -1.656585 0.052837 -0.037936 13 1 0 -2.165329 0.075237 0.934798 14 1 0 -2.447270 -0.088196 -0.782635 15 8 0 1.681138 1.950218 -2.639958 16 6 0 0.456348 -0.009873 -2.419894 17 6 0 -0.444762 1.052757 -2.388485 18 1 0 0.239791 -1.033322 -2.692295 19 1 0 -1.496447 1.016288 -2.638953 20 6 0 1.801549 0.554249 -2.657734 21 8 0 2.860170 0.013757 -2.834827 22 6 0 0.326395 2.297209 -2.610441 23 8 0 -0.040488 3.433943 -2.742447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391224 0.000000 3 C 2.399633 2.730399 0.000000 4 C 1.402010 2.401123 1.389984 0.000000 5 H 1.086661 2.151583 3.376345 2.158440 0.000000 6 H 2.141961 1.087802 3.809745 3.381379 2.464363 7 H 3.378686 3.807935 1.087473 2.139537 4.261982 8 H 2.159087 3.377874 2.151478 1.086822 2.481617 9 C 2.915322 2.560241 1.514341 2.513512 4.001052 10 H 3.463571 3.273883 2.114521 2.967070 4.500098 11 H 3.848575 3.329176 2.158476 3.393517 4.928762 12 C 2.512443 1.515382 2.558070 2.915509 3.484106 13 H 2.963462 2.114525 3.270620 3.463214 3.816677 14 H 3.393469 2.158681 3.328116 3.848842 4.296352 15 O 3.264884 3.646980 3.651723 3.264236 3.352958 16 C 3.164517 2.988537 2.284228 2.844783 3.917408 17 C 2.834289 2.264232 3.003825 3.165342 3.441113 18 H 3.988157 3.682684 2.521271 3.491614 4.853848 19 H 3.481976 2.502150 3.704904 3.992919 4.103747 20 C 3.481029 3.803013 2.878193 2.987467 3.930022 21 O 4.354098 4.857896 3.376707 3.559920 4.763985 22 C 2.982961 2.873194 3.814148 3.479845 3.118592 23 O 3.554989 3.376330 4.867885 4.350857 3.387343 6 7 8 9 10 6 H 0.000000 7 H 4.880003 0.000000 8 H 4.265259 2.462366 0.000000 9 C 3.544196 2.226026 3.485248 0.000000 10 H 4.223560 2.590610 3.820499 1.098145 0.000000 11 H 4.217877 2.511315 4.296529 1.095041 1.747575 12 C 2.224850 3.542839 4.001396 1.558188 2.182936 13 H 2.583886 4.223950 4.499857 2.182721 2.284072 14 H 2.511432 4.215891 4.929193 2.205430 2.902558 15 O 4.053157 4.049741 3.353396 4.640112 5.579305 16 C 3.720617 2.672584 3.457245 2.832447 3.876988 17 C 2.653683 3.734021 3.919730 3.196385 4.268809 18 H 4.456465 2.630679 4.122254 2.776494 3.760480 19 H 2.603795 4.478990 4.858816 3.461058 4.511031 20 C 4.486294 3.000257 3.131062 3.942970 4.869304 21 O 5.615826 3.106111 3.403089 4.611306 5.410579 22 C 3.001186 4.491314 3.926731 4.379268 5.383835 23 O 3.113049 5.619521 4.756220 5.326830 6.293876 11 12 13 14 15 11 H 0.000000 12 C 2.205193 0.000000 13 H 2.902888 1.097968 0.000000 14 H 2.351460 1.095285 1.748078 0.000000 15 O 4.966892 4.637992 5.575818 4.964729 0.000000 16 C 2.813276 3.184674 4.258450 3.334330 2.321744 17 C 3.352774 2.827266 3.867829 2.809015 2.321234 18 H 2.355848 3.438257 4.491025 3.429339 3.313870 19 H 3.463287 2.778340 3.755619 2.360056 3.311989 20 C 4.080738 4.367316 5.373254 4.688411 1.401265 21 O 4.677400 5.312740 6.282475 5.691292 2.275515 22 C 4.704897 3.948063 4.869760 4.089529 1.398786 23 O 5.711444 4.621475 5.414609 4.694564 2.275070 16 17 18 19 20 16 C 0.000000 17 C 1.393617 0.000000 18 H 1.080994 2.216447 0.000000 19 H 2.216845 1.081714 2.686684 0.000000 20 C 1.477960 2.316661 2.227256 3.330257 0.000000 21 O 2.439485 3.493038 2.825434 4.474768 1.201737 22 C 2.318582 1.480746 3.332662 2.228076 2.283905 23 O 3.494389 2.441060 4.476330 2.824108 3.419490 21 22 23 21 O 0.000000 22 C 3.418262 0.000000 23 O 4.485535 1.201746 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926048 -0.710108 1.454154 2 6 0 1.304323 -1.369694 0.289096 3 6 0 1.321432 1.360588 0.307800 4 6 0 0.931270 0.691870 1.462203 5 1 0 0.412189 -1.252105 2.243470 6 1 0 1.151290 -2.444278 0.217257 7 1 0 1.169586 2.435608 0.245568 8 1 0 0.422741 1.229445 2.258189 9 6 0 2.406904 0.774981 -0.570859 10 1 0 3.367364 1.129851 -0.173989 11 1 0 2.339717 1.178435 -1.586647 12 6 0 2.397758 -0.783148 -0.580816 13 1 0 3.353218 -1.154140 -0.187122 14 1 0 2.326690 -1.172939 -1.601925 15 8 0 -2.070570 0.009774 0.376415 16 6 0 -0.381588 0.695468 -1.061520 17 6 0 -0.387788 -0.698128 -1.057198 18 1 0 0.003095 1.337839 -1.841217 19 1 0 -0.015054 -1.348780 -1.836831 20 6 0 -1.501771 1.148122 -0.210250 21 8 0 -1.922381 2.251322 0.013822 22 6 0 -1.516477 -1.135729 -0.204452 23 8 0 -1.948486 -2.234130 0.021550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246778 0.8472318 0.6462264 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2881527901 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= 215 RedAO= T EigKep= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003809 -0.001138 0.002945 Ang= -0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.683383020 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 -0.001013346 0.001366113 -0.000057477 2 6 -0.000195361 0.000215747 0.000778470 3 6 0.000606757 -0.000428679 0.000007358 4 6 0.000576329 -0.000951685 0.000357565 5 1 -0.000009432 0.000027511 0.000078985 6 1 0.000301971 -0.000024737 0.000021706 7 1 -0.000055015 -0.000089227 -0.000008897 8 1 -0.000109569 -0.000020807 -0.000092322 9 6 -0.000074603 0.000262296 -0.000075016 10 1 0.000021086 0.000010267 -0.000030913 11 1 0.000061709 0.000021085 -0.000125526 12 6 0.000019097 0.000130435 -0.000304443 13 1 -0.000050775 0.000007208 -0.000039642 14 1 0.000074131 -0.000043392 -0.000024456 15 8 0.000178651 -0.000055394 0.000068789 16 6 -0.000732376 0.000848478 -0.000255211 17 6 0.000138496 -0.000393675 -0.000146876 18 1 0.000046920 -0.000416462 -0.000009486 19 1 -0.000003709 -0.000073177 -0.000046570 20 6 0.000385286 0.000114540 -0.000108578 21 8 0.000065212 -0.000005707 -0.000085887 22 6 -0.000253133 -0.000496780 0.000110626 23 8 0.000021673 -0.000003960 -0.000012198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366113 RMS 0.000342812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337243 RMS 0.000164179 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 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 --- -0.03412 0.00127 0.00323 0.00985 0.01189 Eigenvalues --- 0.01273 0.01516 0.01612 0.01777 0.01929 Eigenvalues --- 0.02232 0.02652 0.02993 0.03020 0.03193 Eigenvalues --- 0.03507 0.03959 0.04267 0.04484 0.04567 Eigenvalues --- 0.04643 0.05280 0.05609 0.06313 0.08170 Eigenvalues --- 0.08330 0.08661 0.08974 0.09339 0.11114 Eigenvalues --- 0.11327 0.11490 0.11842 0.13222 0.13793 Eigenvalues --- 0.15055 0.17716 0.19124 0.21536 0.23642 Eigenvalues --- 0.24829 0.25119 0.26522 0.27597 0.28401 Eigenvalues --- 0.29289 0.30134 0.31485 0.31756 0.32666 Eigenvalues --- 0.32924 0.33168 0.34177 0.35864 0.35880 Eigenvalues --- 0.36011 0.36632 0.46091 0.48845 0.52470 Eigenvalues --- 0.56719 0.93161 0.941891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R2 D79 D33 1 0.56618 0.47451 0.17918 -0.17209 0.14388 D74 D34 D39 D5 R12 1 -0.13943 0.12955 -0.12907 -0.12712 0.12343 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05029 -0.06759 0.00053 -0.03412 2 R2 -0.03813 0.17918 0.00006 0.00127 3 R3 -0.00022 -0.00071 0.00005 0.00323 4 R4 0.00218 -0.00271 0.00006 0.00985 5 R5 0.02276 -0.01132 0.00001 0.01189 6 R6 -0.38687 0.47451 0.00003 0.01273 7 R7 0.05843 -0.07228 -0.00010 0.01516 8 R8 0.00236 0.00003 0.00004 0.01612 9 R9 0.01675 -0.01134 -0.00007 0.01777 10 R10 -0.47866 0.56618 -0.00009 0.01929 11 R11 -0.00029 0.00062 0.00007 0.02232 12 R12 -0.04733 0.12343 0.00005 0.02652 13 R13 -0.00184 0.00027 0.00005 0.02993 14 R14 0.00067 -0.00050 0.00012 0.03020 15 R15 0.00188 0.01878 0.00003 0.03193 16 R16 -0.00176 0.00015 0.00005 0.03507 17 R17 0.00056 0.00296 0.00007 0.03959 18 R18 0.00393 0.00639 -0.00005 0.04267 19 R19 0.00435 -0.00178 0.00002 0.04484 20 R20 0.06378 -0.09480 0.00000 0.04567 21 R21 0.00885 -0.00069 -0.00002 0.04643 22 R22 0.01737 -0.01186 -0.00013 0.05280 23 R23 0.00652 -0.00508 0.00010 0.05609 24 R24 0.01404 0.00006 0.00003 0.06313 25 R25 -0.00180 0.00174 -0.00007 0.08170 26 R26 -0.00180 0.00154 -0.00004 0.08330 27 A1 -0.01403 0.00372 0.00020 0.08661 28 A2 0.00638 0.01224 0.00028 0.08974 29 A3 0.02048 -0.01717 0.00008 0.09339 30 A4 -0.00589 0.04038 0.00001 0.11114 31 A5 -0.04049 0.02911 0.00004 0.11327 32 A6 0.02546 -0.07008 -0.00003 0.11490 33 A7 -0.01274 -0.01211 -0.00006 0.11842 34 A8 0.07709 -0.04719 -0.00048 0.13222 35 A9 0.03302 -0.01438 -0.00003 0.13793 36 A10 -0.00457 0.00988 -0.00015 0.15055 37 A11 -0.04053 0.03028 -0.00001 0.17716 38 A12 0.05477 -0.10067 -0.00005 0.19124 39 A13 -0.01069 0.02466 -0.00005 0.21536 40 A14 0.02715 -0.01889 0.00033 0.23642 41 A15 0.04958 -0.03216 -0.00010 0.24829 42 A16 -0.00629 0.01796 0.00040 0.25119 43 A17 0.01452 -0.01614 0.00076 0.26522 44 A18 0.00390 0.00190 0.00100 0.27597 45 A19 -0.05477 0.07275 0.00000 0.28401 46 A20 0.00752 -0.01284 -0.00005 0.29289 47 A21 -0.00400 -0.00426 -0.00051 0.30134 48 A22 -0.01287 0.02832 0.00004 0.31485 49 A23 0.00609 0.00132 -0.00011 0.31756 50 A24 0.00640 -0.01338 -0.00011 0.32666 51 A25 -0.00129 -0.00170 0.00017 0.32924 52 A26 -0.00617 0.02944 0.00006 0.33168 53 A27 0.00593 -0.01242 0.00011 0.34177 54 A28 -0.00629 -0.01084 -0.00020 0.35864 55 A29 0.00383 -0.00662 0.00016 0.35880 56 A30 -0.00289 -0.00047 0.00007 0.36011 57 A31 0.00702 -0.00168 -0.00031 0.36632 58 A32 0.01564 -0.00967 -0.00025 0.46091 59 A33 0.00501 -0.00164 0.00039 0.48845 60 A34 0.09502 -0.05541 -0.00055 0.52470 61 A35 0.04465 -0.04249 -0.00093 0.56719 62 A36 -0.04234 0.00480 0.00011 0.93161 63 A37 -0.01170 0.01661 0.00004 0.94189 64 A38 -0.01528 0.02624 0.000001000.00000 65 A39 0.03344 -0.01031 0.000001000.00000 66 A40 0.06976 -0.05307 0.000001000.00000 67 A41 0.04673 -0.06498 0.000001000.00000 68 A42 -0.04417 0.01546 0.000001000.00000 69 A43 -0.00426 0.01617 0.000001000.00000 70 A44 -0.02437 0.02972 0.000001000.00000 71 A45 -0.02194 0.04959 0.000001000.00000 72 A46 0.00565 -0.00456 0.000001000.00000 73 A47 0.00123 0.00014 0.000001000.00000 74 A48 -0.00685 0.00436 0.000001000.00000 75 A49 0.00239 -0.00594 0.000001000.00000 76 A50 0.00230 0.00342 0.000001000.00000 77 A51 -0.00469 0.00272 0.000001000.00000 78 D1 -0.04010 0.01905 0.000001000.00000 79 D2 0.10878 -0.11930 0.000001000.00000 80 D3 0.06513 -0.06755 0.000001000.00000 81 D4 0.01854 0.01123 0.000001000.00000 82 D5 0.16742 -0.12712 0.000001000.00000 83 D6 0.12377 -0.07538 0.000001000.00000 84 D7 -0.00154 -0.01302 0.000001000.00000 85 D8 0.05307 0.00390 0.000001000.00000 86 D9 -0.05791 -0.00965 0.000001000.00000 87 D10 -0.00329 0.00727 0.000001000.00000 88 D11 0.11595 -0.09716 0.000001000.00000 89 D12 -0.03551 0.04689 0.000001000.00000 90 D13 -0.10342 0.10788 0.000001000.00000 91 D14 -0.09842 0.10902 0.000001000.00000 92 D15 -0.09004 0.09470 0.000001000.00000 93 D16 0.03981 -0.03983 0.000001000.00000 94 D17 0.04480 -0.03869 0.000001000.00000 95 D18 0.05318 -0.05301 0.000001000.00000 96 D19 -0.06254 0.02355 0.000001000.00000 97 D20 -0.05755 0.02469 0.000001000.00000 98 D21 -0.04917 0.01038 0.000001000.00000 99 D22 -0.00198 0.03024 0.000001000.00000 100 D23 -0.01431 0.02374 0.000001000.00000 101 D24 -0.02446 0.04062 0.000001000.00000 102 D25 0.01989 0.04062 0.000001000.00000 103 D26 0.00755 0.03412 0.000001000.00000 104 D27 -0.00260 0.05100 0.000001000.00000 105 D28 0.02721 0.01696 0.000001000.00000 106 D29 0.01488 0.01046 0.000001000.00000 107 D30 0.00473 0.02734 0.000001000.00000 108 D31 0.03724 -0.02852 0.000001000.00000 109 D32 -0.01910 -0.04286 0.000001000.00000 110 D33 -0.10852 0.14388 0.000001000.00000 111 D34 -0.16486 0.12955 0.000001000.00000 112 D35 -0.02698 0.05241 0.000001000.00000 113 D36 -0.08331 0.03807 0.000001000.00000 114 D37 0.09584 -0.12092 0.000001000.00000 115 D38 0.08651 -0.11322 0.000001000.00000 116 D39 0.10105 -0.12907 0.000001000.00000 117 D40 -0.04504 0.04411 0.000001000.00000 118 D41 -0.05437 0.05181 0.000001000.00000 119 D42 -0.03983 0.03596 0.000001000.00000 120 D43 0.01004 0.01014 0.000001000.00000 121 D44 0.00071 0.01784 0.000001000.00000 122 D45 0.01526 0.00199 0.000001000.00000 123 D46 0.02812 -0.03064 0.000001000.00000 124 D47 0.03558 -0.01397 0.000001000.00000 125 D48 0.03370 -0.02923 0.000001000.00000 126 D49 0.01100 -0.00900 0.000001000.00000 127 D50 0.01847 0.00767 0.000001000.00000 128 D51 0.01658 -0.00760 0.000001000.00000 129 D52 0.00709 -0.02442 0.000001000.00000 130 D53 0.01456 -0.00775 0.000001000.00000 131 D54 0.01267 -0.02302 0.000001000.00000 132 D55 0.20174 -0.07102 0.000001000.00000 133 D56 -0.00029 0.00728 0.000001000.00000 134 D57 -0.00642 0.00874 0.000001000.00000 135 D58 -0.01563 0.01508 0.000001000.00000 136 D59 0.00532 0.00006 0.000001000.00000 137 D60 -0.00081 0.00151 0.000001000.00000 138 D61 -0.01002 0.00786 0.000001000.00000 139 D62 0.01588 -0.00743 0.000001000.00000 140 D63 0.00975 -0.00597 0.000001000.00000 141 D64 0.00054 0.00038 0.000001000.00000 142 D65 0.04211 0.06282 0.000001000.00000 143 D66 0.03903 0.07108 0.000001000.00000 144 D67 -0.04098 -0.07811 0.000001000.00000 145 D68 -0.04158 -0.05551 0.000001000.00000 146 D69 -0.01466 0.00438 0.000001000.00000 147 D70 -0.11449 0.07651 0.000001000.00000 148 D71 0.04965 -0.06626 0.000001000.00000 149 D72 0.09621 -0.06879 0.000001000.00000 150 D73 -0.00362 0.00333 0.000001000.00000 151 D74 0.16052 -0.13943 0.000001000.00000 152 D75 -0.06208 0.04609 0.000001000.00000 153 D76 -0.16191 0.11822 0.000001000.00000 154 D77 0.00223 -0.02454 0.000001000.00000 155 D78 0.06608 -0.04742 0.000001000.00000 156 D79 0.24276 -0.17209 0.000001000.00000 157 D80 -0.04772 -0.00706 0.000001000.00000 158 D81 -0.04421 -0.01638 0.000001000.00000 159 D82 -0.02807 -0.02096 0.000001000.00000 160 D83 -0.02456 -0.03028 0.000001000.00000 161 D84 -0.18272 0.07842 0.000001000.00000 162 D85 -0.17921 0.06910 0.000001000.00000 163 D86 0.07786 0.02938 0.000001000.00000 164 D87 0.07847 0.00406 0.000001000.00000 165 D88 0.02451 0.06159 0.000001000.00000 166 D89 0.02512 0.03627 0.000001000.00000 167 D90 0.18247 -0.06549 0.000001000.00000 168 D91 0.18309 -0.09081 0.000001000.00000 RFO step: Lambda0=8.258253842D-06 Lambda=-2.17389841D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00496000 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62903 -0.00019 0.00000 -0.00016 -0.00016 2.62887 R2 2.64942 0.00134 0.00000 0.00228 0.00228 2.65170 R3 2.05349 0.00004 0.00000 0.00000 0.00000 2.05349 R4 2.05565 -0.00035 0.00000 -0.00074 -0.00074 2.05491 R5 2.86366 -0.00015 0.00000 -0.00060 -0.00060 2.86306 R6 4.27878 0.00030 0.00000 0.00251 0.00252 4.28130 R7 2.62669 0.00014 0.00000 0.00180 0.00180 2.62849 R8 2.05503 0.00003 0.00000 0.00002 0.00002 2.05504 R9 2.86169 -0.00008 0.00000 0.00120 0.00120 2.86289 R10 4.31657 0.00019 0.00000 -0.01657 -0.01658 4.29999 R11 2.05380 -0.00012 0.00000 -0.00026 -0.00026 2.05353 R12 8.42150 0.00020 0.00000 0.00934 0.00933 8.43083 R13 2.07519 -0.00003 0.00000 -0.00020 -0.00020 2.07499 R14 2.06933 0.00005 0.00000 0.00016 0.00016 2.06949 R15 2.94455 0.00008 0.00000 0.00021 0.00021 2.94476 R16 2.07486 -0.00001 0.00000 0.00009 0.00009 2.07495 R17 2.06979 -0.00004 0.00000 -0.00030 -0.00030 2.06949 R18 2.64801 -0.00019 0.00000 -0.00172 -0.00172 2.64628 R19 2.64332 0.00013 0.00000 0.00172 0.00172 2.64504 R20 2.63355 -0.00040 0.00000 -0.00005 -0.00005 2.63350 R21 2.04278 0.00019 0.00000 0.00095 0.00095 2.04374 R22 2.79294 0.00038 0.00000 0.00227 0.00227 2.79521 R23 2.04414 0.00002 0.00000 -0.00023 -0.00023 2.04391 R24 2.79820 -0.00036 0.00000 -0.00209 -0.00209 2.79612 R25 2.27095 0.00007 0.00000 -0.00001 -0.00001 2.27094 R26 2.27097 -0.00001 0.00000 0.00000 0.00000 2.27097 A1 2.06905 -0.00025 0.00000 -0.00182 -0.00183 2.06722 A2 2.09485 0.00014 0.00000 0.00184 0.00184 2.09669 A3 2.09019 0.00010 0.00000 0.00050 0.00050 2.09069 A4 2.07761 -0.00025 0.00000 -0.00037 -0.00037 2.07724 A5 2.08681 0.00016 0.00000 0.00032 0.00031 2.08712 A6 1.72553 0.00025 0.00000 0.00083 0.00083 1.72636 A7 2.03304 0.00014 0.00000 0.00080 0.00081 2.03385 A8 1.71994 0.00008 0.00000 -0.00074 -0.00073 1.71921 A9 1.65400 -0.00045 0.00000 -0.00184 -0.00184 1.65216 A10 2.07593 0.00009 0.00000 0.00031 0.00031 2.07623 A11 2.09098 -0.00015 0.00000 -0.00182 -0.00182 2.08916 A12 1.71985 0.00024 0.00000 0.00298 0.00298 1.72284 A13 2.03662 0.00008 0.00000 -0.00036 -0.00036 2.03626 A14 1.72079 0.00008 0.00000 0.00053 0.00054 1.72133 A15 1.64485 -0.00037 0.00000 0.00082 0.00082 1.64567 A16 2.06845 0.00000 0.00000 0.00080 0.00079 2.06924 A17 2.09103 0.00001 0.00000 -0.00081 -0.00081 2.09022 A18 2.09629 -0.00004 0.00000 -0.00093 -0.00093 2.09536 A19 0.68941 0.00007 0.00000 0.00121 0.00121 0.69062 A20 1.86739 -0.00003 0.00000 0.00106 0.00106 1.86845 A21 1.93026 -0.00016 0.00000 -0.00128 -0.00128 1.92898 A22 1.96730 0.00020 0.00000 0.00026 0.00025 1.96755 A23 1.84403 0.00006 0.00000 0.00015 0.00015 1.84418 A24 1.90772 -0.00006 0.00000 0.00013 0.00012 1.90785 A25 1.94135 -0.00002 0.00000 -0.00024 -0.00024 1.94112 A26 1.96884 0.00008 0.00000 -0.00018 -0.00019 1.96865 A27 1.86637 -0.00004 0.00000 -0.00073 -0.00073 1.86564 A28 1.92902 0.00001 0.00000 0.00147 0.00148 1.93050 A29 1.90761 0.00003 0.00000 -0.00028 -0.00028 1.90733 A30 1.94143 -0.00010 0.00000 -0.00051 -0.00050 1.94093 A31 1.84471 0.00001 0.00000 0.00021 0.00021 1.84491 A32 1.90776 -0.00014 0.00000 -0.00037 -0.00037 1.90739 A33 1.86778 0.00003 0.00000 0.00122 0.00121 1.86899 A34 1.56483 -0.00004 0.00000 0.00236 0.00237 1.56720 A35 1.70179 -0.00001 0.00000 0.00343 0.00344 1.70522 A36 2.21187 -0.00005 0.00000 -0.00147 -0.00146 2.21040 A37 1.87665 0.00013 0.00000 0.00023 0.00023 1.87688 A38 2.09804 -0.00008 0.00000 -0.00207 -0.00209 2.09595 A39 1.87037 0.00021 0.00000 0.00003 0.00001 1.87038 A40 1.56343 -0.00007 0.00000 0.00350 0.00351 1.56694 A41 1.71082 -0.00008 0.00000 -0.00306 -0.00306 1.70776 A42 2.21145 0.00000 0.00000 -0.00039 -0.00039 2.21107 A43 1.87622 -0.00008 0.00000 -0.00044 -0.00044 1.87578 A44 2.09435 0.00006 0.00000 0.00036 0.00036 2.09471 A45 0.72906 -0.00003 0.00000 -0.00515 -0.00515 0.72391 A46 1.87548 -0.00014 0.00000 -0.00066 -0.00066 1.87483 A47 2.12425 0.00004 0.00000 0.00108 0.00108 2.12533 A48 2.28343 0.00010 0.00000 -0.00043 -0.00043 2.28300 A49 1.87452 0.00022 0.00000 0.00081 0.00081 1.87533 A50 2.12705 -0.00013 0.00000 -0.00122 -0.00122 2.12583 A51 2.28158 -0.00009 0.00000 0.00041 0.00041 2.28199 D1 -2.97035 0.00007 0.00000 0.00216 0.00216 -2.96818 D2 0.61909 -0.00010 0.00000 0.00010 0.00010 0.61919 D3 -1.13797 0.00024 0.00000 0.00168 0.00169 -1.13628 D4 -0.08614 0.00006 0.00000 0.00448 0.00448 -0.08165 D5 -2.77989 -0.00011 0.00000 0.00242 0.00242 -2.77747 D6 1.74624 0.00023 0.00000 0.00400 0.00401 1.75025 D7 -0.00617 0.00010 0.00000 0.00563 0.00563 -0.00054 D8 2.88635 -0.00001 0.00000 0.00132 0.00132 2.88767 D9 -2.89108 0.00010 0.00000 0.00311 0.00311 -2.88797 D10 0.00144 -0.00002 0.00000 -0.00120 -0.00119 0.00024 D11 2.11713 0.00018 0.00000 -0.00505 -0.00505 2.11209 D12 -1.45879 0.00035 0.00000 -0.00316 -0.00316 -1.46195 D13 -0.58357 -0.00005 0.00000 -0.00649 -0.00649 -0.59006 D14 1.51405 0.00002 0.00000 -0.00742 -0.00742 1.50662 D15 -2.76939 0.00002 0.00000 -0.00683 -0.00683 -2.77622 D16 2.99475 -0.00011 0.00000 -0.00821 -0.00821 2.98655 D17 -1.19082 -0.00005 0.00000 -0.00915 -0.00914 -1.19996 D18 0.80893 -0.00005 0.00000 -0.00856 -0.00855 0.80038 D19 1.21428 0.00001 0.00000 -0.00656 -0.00656 1.20772 D20 -2.97129 0.00008 0.00000 -0.00749 -0.00749 -2.97878 D21 -0.97154 0.00007 0.00000 -0.00690 -0.00690 -0.97844 D22 0.99281 0.00003 0.00000 -0.00607 -0.00606 0.98674 D23 -3.04659 0.00005 0.00000 -0.00511 -0.00511 -3.05170 D24 -0.94772 0.00009 0.00000 -0.00441 -0.00441 -0.95213 D25 3.11071 -0.00014 0.00000 -0.00643 -0.00643 3.10428 D26 -0.92869 -0.00012 0.00000 -0.00547 -0.00547 -0.93416 D27 1.17019 -0.00008 0.00000 -0.00477 -0.00478 1.16540 D28 -1.11798 -0.00008 0.00000 -0.00613 -0.00612 -1.12409 D29 1.12581 -0.00006 0.00000 -0.00517 -0.00516 1.12065 D30 -3.05850 -0.00002 0.00000 -0.00447 -0.00447 -3.06297 D31 2.96253 -0.00001 0.00000 0.00069 0.00069 2.96322 D32 0.07078 0.00010 0.00000 0.00499 0.00499 0.07577 D33 -0.61076 0.00006 0.00000 -0.00418 -0.00418 -0.61494 D34 2.78068 0.00017 0.00000 0.00012 0.00012 2.78080 D35 1.13314 -0.00027 0.00000 -0.00186 -0.00186 1.13127 D36 -1.75861 -0.00016 0.00000 0.00244 0.00244 -1.75617 D37 -1.51721 -0.00006 0.00000 -0.00310 -0.00310 -1.52031 D38 2.76583 -0.00003 0.00000 -0.00321 -0.00321 2.76262 D39 0.58031 -0.00003 0.00000 -0.00209 -0.00210 0.57821 D40 1.20212 0.00002 0.00000 -0.00769 -0.00769 1.19443 D41 -0.79802 0.00005 0.00000 -0.00780 -0.00780 -0.80582 D42 -2.98354 0.00005 0.00000 -0.00668 -0.00668 -2.99023 D43 2.97940 -0.00008 0.00000 -0.00672 -0.00671 2.97268 D44 0.97925 -0.00005 0.00000 -0.00682 -0.00682 0.97243 D45 -1.20627 -0.00005 0.00000 -0.00571 -0.00571 -1.21198 D46 -0.97791 0.00007 0.00000 -0.00493 -0.00493 -0.98284 D47 3.06112 0.00012 0.00000 -0.00456 -0.00457 3.05655 D48 0.95894 0.00021 0.00000 -0.00306 -0.00306 0.95587 D49 -3.09275 -0.00011 0.00000 -0.00620 -0.00620 -3.09895 D50 0.94628 -0.00006 0.00000 -0.00583 -0.00584 0.94044 D51 -1.15590 0.00003 0.00000 -0.00433 -0.00433 -1.16024 D52 1.13406 -0.00013 0.00000 -0.00609 -0.00609 1.12797 D53 -1.11010 -0.00007 0.00000 -0.00572 -0.00573 -1.11583 D54 3.07090 0.00002 0.00000 -0.00422 -0.00422 3.06668 D55 -1.60379 -0.00012 0.00000 -0.00050 -0.00049 -1.60428 D56 0.00119 -0.00004 0.00000 0.00592 0.00592 0.00710 D57 -2.07258 -0.00007 0.00000 0.00714 0.00714 -2.06545 D58 2.18026 -0.00005 0.00000 0.00734 0.00734 2.18760 D59 2.07535 0.00000 0.00000 0.00749 0.00749 2.08283 D60 0.00158 -0.00002 0.00000 0.00871 0.00871 0.01028 D61 -2.02877 0.00000 0.00000 0.00891 0.00891 -2.01986 D62 -2.17830 0.00003 0.00000 0.00761 0.00761 -2.17069 D63 2.03112 0.00000 0.00000 0.00882 0.00883 2.03995 D64 0.00077 0.00002 0.00000 0.00903 0.00903 0.00981 D65 -0.15565 -0.00003 0.00000 -0.00254 -0.00254 -0.15819 D66 2.99335 -0.00004 0.00000 -0.00164 -0.00164 2.99171 D67 0.15713 0.00006 0.00000 0.00213 0.00213 0.15926 D68 -2.99256 0.00009 0.00000 0.00196 0.00195 -2.99061 D69 -0.00834 0.00007 0.00000 0.00705 0.00706 -0.00128 D70 -1.80163 -0.00001 0.00000 0.00253 0.00253 -1.79909 D71 1.81571 0.00003 0.00000 0.00345 0.00345 1.81916 D72 1.78487 0.00002 0.00000 0.01053 0.01053 1.79540 D73 -0.00842 -0.00006 0.00000 0.00600 0.00600 -0.00242 D74 -2.67427 -0.00001 0.00000 0.00692 0.00692 -2.66735 D75 -1.82137 0.00002 0.00000 0.00263 0.00263 -1.81874 D76 2.66852 -0.00006 0.00000 -0.00190 -0.00190 2.66663 D77 0.00267 -0.00001 0.00000 -0.00098 -0.00098 0.00170 D78 -0.71563 0.00005 0.00000 -0.00148 -0.00145 -0.71708 D79 2.94318 0.00000 0.00000 0.00676 0.00677 2.94995 D80 -1.83723 -0.00002 0.00000 -0.00043 -0.00042 -1.83766 D81 1.29603 -0.00001 0.00000 -0.00143 -0.00143 1.29460 D82 0.09234 0.00005 0.00000 0.00228 0.00228 0.09461 D83 -3.05758 0.00006 0.00000 0.00128 0.00127 -3.05631 D84 2.80535 0.00005 0.00000 -0.00487 -0.00486 2.80049 D85 -0.34457 0.00006 0.00000 -0.00587 -0.00586 -0.35043 D86 1.83886 0.00015 0.00000 -0.00186 -0.00187 1.83699 D87 -1.29366 0.00011 0.00000 -0.00166 -0.00166 -1.29532 D88 -0.09692 -0.00003 0.00000 -0.00058 -0.00058 -0.09749 D89 3.05375 -0.00006 0.00000 -0.00037 -0.00037 3.05338 D90 -2.80069 0.00003 0.00000 0.00049 0.00049 -2.80019 D91 0.34998 0.00000 0.00000 0.00070 0.00070 0.35068 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.019680 0.001800 NO RMS Displacement 0.004961 0.001200 NO Predicted change in Energy=-6.770027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287550 1.613345 0.293109 2 6 0 -0.989372 1.404356 -0.217838 3 6 0 0.786255 -0.669807 -0.262201 4 6 0 1.199537 0.547162 0.269670 5 1 0 0.642794 2.623654 0.477250 6 1 0 -1.648558 2.258115 -0.355790 7 1 0 1.527182 -1.445906 -0.439157 8 1 0 2.256388 0.737589 0.436058 9 6 0 -0.644469 -1.127660 -0.065850 10 1 0 -0.682652 -1.663099 0.892030 11 1 0 -0.919722 -1.864624 -0.827706 12 6 0 -1.656838 0.056593 -0.034967 13 1 0 -2.158922 0.079031 0.941276 14 1 0 -2.452490 -0.083024 -0.774389 15 8 0 1.678592 1.951815 -2.638025 16 6 0 0.460327 -0.011752 -2.415904 17 6 0 -0.445033 1.047319 -2.387866 18 1 0 0.247857 -1.035483 -2.692441 19 1 0 -1.495937 1.005874 -2.640304 20 6 0 1.804584 0.557244 -2.654931 21 8 0 2.864894 0.019787 -2.831106 22 6 0 0.321396 2.293077 -2.611501 23 8 0 -0.048916 3.428303 -2.746874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391140 0.000000 3 C 2.402054 2.730746 0.000000 4 C 1.403217 2.400785 1.390936 0.000000 5 H 1.086660 2.152626 3.378499 2.159831 0.000000 6 H 2.141334 1.087411 3.809173 3.380859 2.465333 7 H 3.381113 3.808677 1.087482 2.140586 4.264184 8 H 2.159562 3.377442 2.151656 1.086684 2.482463 9 C 2.917296 2.559915 1.514976 2.513555 4.003043 10 H 3.469162 3.276456 2.115789 2.969043 4.506118 11 H 3.848377 3.326112 2.158180 3.392964 4.928388 12 C 2.512321 1.515064 2.558905 2.914162 3.484319 13 H 2.959639 2.113736 3.268513 3.456797 3.813140 14 H 3.394855 2.159343 3.331084 3.850259 4.298080 15 O 3.262071 3.643494 3.648796 3.264542 3.350997 16 C 3.163786 2.989729 2.275456 2.840972 3.917779 17 C 2.836316 2.265568 2.997173 3.165006 3.446315 18 H 3.991412 3.688795 2.515881 3.490638 4.857179 19 H 3.486367 2.506738 3.697523 3.992987 4.112241 20 C 3.479610 3.803053 2.875379 2.986549 3.928150 21 O 4.352338 4.858144 3.375730 3.558981 4.760574 22 C 2.983276 2.870114 3.809723 3.481450 3.122973 23 O 3.556512 3.372958 4.864732 4.354210 3.394245 6 7 8 9 10 6 H 0.000000 7 H 4.879759 0.000000 8 H 4.264695 2.462802 0.000000 9 C 3.543407 2.226366 3.485116 0.000000 10 H 4.226813 2.588938 3.822194 1.098038 0.000000 11 H 4.213180 2.512694 4.296078 1.095128 1.747658 12 C 2.224791 3.543848 3.999870 1.558300 2.183049 13 H 2.586747 4.221184 4.492650 2.182653 2.284034 14 H 2.510471 4.219907 4.930732 2.205047 2.899295 15 O 4.046275 4.049995 3.355321 4.636363 5.577128 16 C 3.720720 2.665053 3.452685 2.826407 3.869854 17 C 2.654021 3.728709 3.920224 3.187799 4.261519 18 H 4.461402 2.623434 4.118918 2.775558 3.756085 19 H 2.609675 4.471635 4.859621 3.450330 4.501358 20 C 4.483659 2.999869 3.129035 3.942093 4.867976 21 O 5.613248 3.107917 3.399982 4.612906 5.411001 22 C 2.995024 4.489209 3.930821 4.372033 5.379049 23 O 3.105717 5.618501 4.762922 5.319715 6.290120 11 12 13 14 15 11 H 0.000000 12 C 2.205187 0.000000 13 H 2.905634 1.098017 0.000000 14 H 2.350813 1.095125 1.748128 0.000000 15 O 4.959203 4.636041 5.571824 4.967851 0.000000 16 C 2.803576 3.186835 4.259033 3.344272 2.321444 17 C 3.337490 2.825976 3.867581 2.812626 2.321740 18 H 2.351159 3.447123 4.498735 3.446444 3.312689 19 H 3.443442 2.777553 3.758497 2.362696 3.312468 20 C 4.077503 4.369932 5.373153 4.697772 1.400353 21 O 4.678454 5.316560 6.282762 5.702213 2.275374 22 C 4.691351 3.943830 4.865819 4.088432 1.399695 23 O 5.697068 4.616090 5.410379 4.690126 2.275115 16 17 18 19 20 16 C 0.000000 17 C 1.393590 0.000000 18 H 1.081499 2.216061 0.000000 19 H 2.216503 1.081592 2.685269 0.000000 20 C 1.479161 2.317817 2.227461 3.330904 0.000000 21 O 2.440354 3.493981 2.825191 4.474999 1.201730 22 C 2.317282 1.479642 3.330356 2.227200 2.283605 23 O 3.493257 2.440262 4.473971 2.823719 3.418610 21 22 23 21 O 0.000000 22 C 3.418400 0.000000 23 O 4.485015 1.201746 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926318 -0.704031 1.458224 2 6 0 1.306115 -1.366470 0.295382 3 6 0 1.315776 1.364253 0.300475 4 6 0 0.931202 0.699176 1.459991 5 1 0 0.414051 -1.243089 2.250580 6 1 0 1.152040 -2.440670 0.225972 7 1 0 1.163803 2.439067 0.234926 8 1 0 0.422733 1.239356 2.254060 9 6 0 2.401866 0.776312 -0.576957 10 1 0 3.362256 1.138498 -0.186882 11 1 0 2.328466 1.171640 -1.595600 12 6 0 2.399646 -0.781986 -0.575243 13 1 0 3.355091 -1.145491 -0.174455 14 1 0 2.335100 -1.179162 -1.593763 15 8 0 -2.068970 0.003621 0.377213 16 6 0 -0.381922 0.696016 -1.059298 17 6 0 -0.383601 -0.697572 -1.057478 18 1 0 -0.003728 1.340063 -1.841483 19 1 0 -0.009006 -1.345199 -1.838566 20 6 0 -1.505670 1.144189 -0.208270 21 8 0 -1.930350 2.245825 0.015780 22 6 0 -1.510618 -1.139411 -0.206625 23 8 0 -1.940114 -2.239179 0.017508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245836 0.8480061 0.6467223 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4260250302 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000674 0.000021 -0.001282 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683389263 A.U. after 10 cycles NFock= 10 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 -0.000138429 -0.000112106 0.000045317 2 6 -0.000210538 0.000250288 0.000219791 3 6 0.000070523 0.000082789 0.000109375 4 6 0.000110554 -0.000129926 0.000112119 5 1 -0.000032431 -0.000016652 0.000023112 6 1 0.000064845 0.000146182 0.000046035 7 1 -0.000035215 -0.000033182 0.000016686 8 1 -0.000006353 -0.000002091 0.000021797 9 6 0.000055163 0.000108928 -0.000187400 10 1 0.000053328 0.000025459 -0.000000719 11 1 0.000000042 0.000011426 -0.000034316 12 6 0.000162274 -0.000069593 -0.000005302 13 1 -0.000076988 -0.000036157 -0.000044828 14 1 0.000060605 0.000070918 -0.000110609 15 8 0.000014990 0.000004694 -0.000004378 16 6 -0.000113288 -0.000042307 -0.000258898 17 6 0.000089236 -0.000179930 -0.000027774 18 1 0.000072209 -0.000154834 0.000101578 19 1 -0.000085880 -0.000039397 -0.000009977 20 6 -0.000053111 -0.000018532 0.000049499 21 8 0.000025872 -0.000003855 -0.000070839 22 6 -0.000028732 0.000116495 0.000036785 23 8 0.000001326 0.000021383 -0.000027053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258898 RMS 0.000093503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251533 RMS 0.000064000 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 31 32 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 --- -0.03287 0.00075 0.00346 0.01022 0.01184 Eigenvalues --- 0.01275 0.01523 0.01618 0.01768 0.01941 Eigenvalues --- 0.02234 0.02632 0.02971 0.03002 0.03196 Eigenvalues --- 0.03510 0.03960 0.04263 0.04478 0.04563 Eigenvalues --- 0.04643 0.05241 0.05614 0.06297 0.08161 Eigenvalues --- 0.08321 0.08642 0.09000 0.09336 0.11104 Eigenvalues --- 0.11330 0.11483 0.11837 0.13226 0.13746 Eigenvalues --- 0.15051 0.17693 0.19116 0.21529 0.23638 Eigenvalues --- 0.24832 0.25126 0.26448 0.27618 0.28375 Eigenvalues --- 0.29276 0.30136 0.31486 0.31755 0.32651 Eigenvalues --- 0.32924 0.33165 0.34160 0.35861 0.35878 Eigenvalues --- 0.36009 0.36597 0.46077 0.48802 0.52417 Eigenvalues --- 0.56210 0.93160 0.941881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R2 D79 D33 1 0.56460 0.47651 0.17743 -0.16603 0.14288 D74 D39 D34 D37 D5 1 -0.13503 -0.13499 0.12954 -0.12833 -0.12435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05059 -0.06854 0.00008 -0.03287 2 R2 -0.03877 0.17743 0.00002 0.00075 3 R3 -0.00022 -0.00075 0.00003 0.00346 4 R4 0.00211 -0.00241 0.00000 0.01022 5 R5 0.02278 -0.01217 -0.00001 0.01184 6 R6 -0.38818 0.47651 0.00003 0.01275 7 R7 0.05819 -0.07166 0.00003 0.01523 8 R8 0.00237 -0.00001 0.00000 0.01618 9 R9 0.01668 -0.00939 0.00001 0.01768 10 R10 -0.47585 0.56460 0.00000 0.01941 11 R11 -0.00023 0.00073 0.00000 0.02234 12 R12 -0.05024 0.12245 0.00005 0.02632 13 R13 -0.00180 0.00017 0.00005 0.02971 14 R14 0.00063 -0.00038 0.00003 0.03002 15 R15 0.00173 0.01985 0.00004 0.03196 16 R16 -0.00179 0.00026 -0.00004 0.03510 17 R17 0.00063 0.00296 0.00001 0.03960 18 R18 0.00429 0.00586 0.00000 0.04263 19 R19 0.00385 -0.00104 -0.00002 0.04478 20 R20 0.06406 -0.09509 0.00000 0.04563 21 R21 0.00876 -0.00068 0.00001 0.04643 22 R22 0.01703 -0.01151 -0.00007 0.05241 23 R23 0.00660 -0.00565 -0.00001 0.05614 24 R24 0.01455 -0.00152 0.00009 0.06297 25 R25 -0.00180 0.00159 -0.00005 0.08161 26 R26 -0.00181 0.00154 -0.00003 0.08321 27 A1 -0.01374 0.00208 0.00003 0.08642 28 A2 0.00599 0.01404 -0.00009 0.09000 29 A3 0.02044 -0.01624 0.00001 0.09336 30 A4 -0.00577 0.04127 0.00001 0.11104 31 A5 -0.04076 0.03079 0.00000 0.11330 32 A6 0.02570 -0.07266 0.00002 0.11483 33 A7 -0.01276 -0.01464 0.00000 0.11837 34 A8 0.07733 -0.04882 0.00009 0.13226 35 A9 0.03350 -0.01083 -0.00004 0.13746 36 A10 -0.00502 0.00919 0.00001 0.15051 37 A11 -0.04036 0.03069 0.00005 0.17693 38 A12 0.05426 -0.10328 0.00001 0.19116 39 A13 -0.01089 0.02590 0.00001 0.21529 40 A14 0.02732 -0.01744 0.00001 0.23638 41 A15 0.04962 -0.03142 0.00004 0.24832 42 A16 -0.00661 0.01998 -0.00003 0.25126 43 A17 0.01491 -0.01670 0.00013 0.26448 44 A18 0.00431 0.00030 0.00001 0.27618 45 A19 -0.05531 0.07480 0.00010 0.28375 46 A20 0.00732 -0.01084 -0.00005 0.29276 47 A21 -0.00382 -0.00512 0.00005 0.30136 48 A22 -0.01286 0.02672 0.00000 0.31486 49 A23 0.00610 0.00090 -0.00003 0.31755 50 A24 0.00633 -0.01249 0.00007 0.32651 51 A25 -0.00127 -0.00148 -0.00001 0.32924 52 A26 -0.00640 0.03004 0.00004 0.33165 53 A27 0.00616 -0.01491 -0.00009 0.34160 54 A28 -0.00654 -0.00858 0.00000 0.35861 55 A29 0.00394 -0.00709 0.00000 0.35878 56 A30 -0.00266 -0.00052 -0.00002 0.36009 57 A31 0.00696 -0.00171 -0.00009 0.36597 58 A32 0.01578 -0.00990 -0.00006 0.46077 59 A33 0.00493 -0.00006 0.00025 0.48802 60 A34 0.09447 -0.05231 -0.00023 0.52417 61 A35 0.04436 -0.04079 -0.00067 0.56210 62 A36 -0.04218 0.00209 0.00001 0.93160 63 A37 -0.01209 0.01703 0.00006 0.94188 64 A38 -0.01570 0.02623 0.000001000.00000 65 A39 0.03331 -0.01220 0.000001000.00000 66 A40 0.06950 -0.05518 0.000001000.00000 67 A41 0.04762 -0.06602 0.000001000.00000 68 A42 -0.04455 0.01522 0.000001000.00000 69 A43 -0.00395 0.01593 0.000001000.00000 70 A44 -0.02463 0.03296 0.000001000.00000 71 A45 -0.02058 0.04845 0.000001000.00000 72 A46 0.00604 -0.00540 0.000001000.00000 73 A47 0.00088 0.00102 0.000001000.00000 74 A48 -0.00689 0.00431 0.000001000.00000 75 A49 0.00220 -0.00577 0.000001000.00000 76 A50 0.00260 0.00301 0.000001000.00000 77 A51 -0.00480 0.00296 0.000001000.00000 78 D1 -0.04092 0.01712 0.000001000.00000 79 D2 0.10906 -0.12138 0.000001000.00000 80 D3 0.06476 -0.07268 0.000001000.00000 81 D4 0.01756 0.01414 0.000001000.00000 82 D5 0.16753 -0.12435 0.000001000.00000 83 D6 0.12323 -0.07565 0.000001000.00000 84 D7 -0.00276 -0.00795 0.000001000.00000 85 D8 0.05309 0.00786 0.000001000.00000 86 D9 -0.05888 -0.00952 0.000001000.00000 87 D10 -0.00303 0.00629 0.000001000.00000 88 D11 0.11702 -0.10023 0.000001000.00000 89 D12 -0.03558 0.04499 0.000001000.00000 90 D13 -0.10236 0.10335 0.000001000.00000 91 D14 -0.09721 0.10258 0.000001000.00000 92 D15 -0.08889 0.08797 0.000001000.00000 93 D16 0.04202 -0.04537 0.000001000.00000 94 D17 0.04716 -0.04613 0.000001000.00000 95 D18 0.05548 -0.06074 0.000001000.00000 96 D19 -0.06090 0.01844 0.000001000.00000 97 D20 -0.05575 0.01768 0.000001000.00000 98 D21 -0.04743 0.00307 0.000001000.00000 99 D22 -0.00074 0.03088 0.000001000.00000 100 D23 -0.01328 0.02264 0.000001000.00000 101 D24 -0.02365 0.04230 0.000001000.00000 102 D25 0.02140 0.04107 0.000001000.00000 103 D26 0.00886 0.03282 0.000001000.00000 104 D27 -0.00152 0.05249 0.000001000.00000 105 D28 0.02861 0.01543 0.000001000.00000 106 D29 0.01607 0.00718 0.000001000.00000 107 D30 0.00570 0.02685 0.000001000.00000 108 D31 0.03728 -0.03014 0.000001000.00000 109 D32 -0.02031 -0.04348 0.000001000.00000 110 D33 -0.10788 0.14288 0.000001000.00000 111 D34 -0.16547 0.12954 0.000001000.00000 112 D35 -0.02681 0.05107 0.000001000.00000 113 D36 -0.08440 0.03773 0.000001000.00000 114 D37 0.09678 -0.12833 0.000001000.00000 115 D38 0.08746 -0.12080 0.000001000.00000 116 D39 0.10178 -0.13499 0.000001000.00000 117 D40 -0.04349 0.03671 0.000001000.00000 118 D41 -0.05281 0.04424 0.000001000.00000 119 D42 -0.03849 0.03005 0.000001000.00000 120 D43 0.01175 0.00504 0.000001000.00000 121 D44 0.00243 0.01257 0.000001000.00000 122 D45 0.01675 -0.00162 0.000001000.00000 123 D46 0.02932 -0.03250 0.000001000.00000 124 D47 0.03655 -0.01432 0.000001000.00000 125 D48 0.03450 -0.02970 0.000001000.00000 126 D49 0.01250 -0.00947 0.000001000.00000 127 D50 0.01972 0.00871 0.000001000.00000 128 D51 0.01768 -0.00667 0.000001000.00000 129 D52 0.00868 -0.02650 0.000001000.00000 130 D53 0.01591 -0.00833 0.000001000.00000 131 D54 0.01386 -0.02371 0.000001000.00000 132 D55 0.20258 -0.06467 0.000001000.00000 133 D56 -0.00175 0.01466 0.000001000.00000 134 D57 -0.00809 0.01920 0.000001000.00000 135 D58 -0.01742 0.02589 0.000001000.00000 136 D59 0.00358 0.00953 0.000001000.00000 137 D60 -0.00277 0.01407 0.000001000.00000 138 D61 -0.01210 0.02077 0.000001000.00000 139 D62 0.01412 0.00220 0.000001000.00000 140 D63 0.00778 0.00674 0.000001000.00000 141 D64 -0.00155 0.01343 0.000001000.00000 142 D65 0.04286 0.05731 0.000001000.00000 143 D66 0.03958 0.06503 0.000001000.00000 144 D67 -0.04172 -0.07405 0.000001000.00000 145 D68 -0.04228 -0.05091 0.000001000.00000 146 D69 -0.01588 0.00662 0.000001000.00000 147 D70 -0.11502 0.08329 0.000001000.00000 148 D71 0.04942 -0.06601 0.000001000.00000 149 D72 0.09412 -0.06240 0.000001000.00000 150 D73 -0.00503 0.01427 0.000001000.00000 151 D74 0.15941 -0.13503 0.000001000.00000 152 D75 -0.06281 0.04563 0.000001000.00000 153 D76 -0.16196 0.12229 0.000001000.00000 154 D77 0.00248 -0.02701 0.000001000.00000 155 D78 0.06777 -0.04920 0.000001000.00000 156 D79 0.24271 -0.16603 0.000001000.00000 157 D80 -0.04818 -0.00457 0.000001000.00000 158 D81 -0.04443 -0.01328 0.000001000.00000 159 D82 -0.02878 -0.01600 0.000001000.00000 160 D83 -0.02503 -0.02471 0.000001000.00000 161 D84 -0.18207 0.07603 0.000001000.00000 162 D85 -0.17832 0.06732 0.000001000.00000 163 D86 0.07829 0.02606 0.000001000.00000 164 D87 0.07886 0.00011 0.000001000.00000 165 D88 0.02476 0.06071 0.000001000.00000 166 D89 0.02534 0.03476 0.000001000.00000 167 D90 0.18315 -0.07140 0.000001000.00000 168 D91 0.18373 -0.09735 0.000001000.00000 RFO step: Lambda0=1.956933345D-07 Lambda=-2.93472842D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258571 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62887 0.00000 0.00000 0.00011 0.00011 2.62899 R2 2.65170 0.00017 0.00000 -0.00020 -0.00020 2.65149 R3 2.05349 -0.00002 0.00000 0.00000 0.00000 2.05349 R4 2.05491 -0.00002 0.00000 0.00014 0.00015 2.05506 R5 2.86306 -0.00011 0.00000 0.00000 0.00000 2.86305 R6 4.28130 0.00008 0.00000 0.00323 0.00323 4.28453 R7 2.62849 -0.00001 0.00000 0.00051 0.00051 2.62900 R8 2.05504 0.00000 0.00000 0.00004 0.00004 2.05508 R9 2.86289 -0.00017 0.00000 -0.00010 -0.00010 2.86279 R10 4.29999 0.00007 0.00000 -0.00643 -0.00643 4.29356 R11 2.05353 0.00000 0.00000 0.00006 0.00006 2.05359 R12 8.43083 0.00013 0.00000 0.00974 0.00973 8.44056 R13 2.07499 -0.00001 0.00000 -0.00001 -0.00001 2.07498 R14 2.06949 0.00001 0.00000 0.00000 0.00000 2.06949 R15 2.94476 -0.00005 0.00000 -0.00027 -0.00027 2.94449 R16 2.07495 0.00000 0.00000 0.00003 0.00003 2.07498 R17 2.06949 0.00001 0.00000 0.00000 0.00000 2.06949 R18 2.64628 0.00001 0.00000 -0.00022 -0.00022 2.64606 R19 2.64504 -0.00001 0.00000 0.00030 0.00030 2.64534 R20 2.63350 0.00003 0.00000 0.00041 0.00041 2.63391 R21 2.04374 -0.00001 0.00000 0.00011 0.00012 2.04385 R22 2.79521 -0.00002 0.00000 0.00042 0.00042 2.79563 R23 2.04391 0.00009 0.00000 0.00021 0.00021 2.04412 R24 2.79612 0.00008 0.00000 -0.00004 -0.00004 2.79608 R25 2.27094 0.00003 0.00000 0.00000 0.00000 2.27094 R26 2.27097 0.00002 0.00000 0.00000 0.00000 2.27097 A1 2.06722 0.00006 0.00000 0.00092 0.00092 2.06814 A2 2.09669 -0.00004 0.00000 -0.00049 -0.00049 2.09620 A3 2.09069 -0.00002 0.00000 -0.00028 -0.00028 2.09041 A4 2.07724 -0.00002 0.00000 -0.00012 -0.00012 2.07712 A5 2.08712 -0.00005 0.00000 -0.00089 -0.00089 2.08624 A6 1.72636 0.00016 0.00000 -0.00038 -0.00038 1.72598 A7 2.03385 0.00010 0.00000 0.00100 0.00100 2.03486 A8 1.71921 0.00001 0.00000 0.00118 0.00119 1.72039 A9 1.65216 -0.00024 0.00000 -0.00077 -0.00077 1.65139 A10 2.07623 0.00001 0.00000 -0.00029 -0.00029 2.07594 A11 2.08916 0.00000 0.00000 0.00025 0.00024 2.08941 A12 1.72284 0.00022 0.00000 0.00162 0.00162 1.72445 A13 2.03626 0.00000 0.00000 -0.00090 -0.00090 2.03536 A14 1.72133 0.00001 0.00000 0.00069 0.00069 1.72202 A15 1.64567 -0.00025 0.00000 -0.00012 -0.00012 1.64555 A16 2.06924 -0.00008 0.00000 -0.00088 -0.00088 2.06836 A17 2.09022 0.00003 0.00000 0.00044 0.00044 2.09066 A18 2.09536 0.00004 0.00000 0.00043 0.00043 2.09579 A19 0.69062 -0.00002 0.00000 -0.00096 -0.00096 0.68966 A20 1.86845 -0.00004 0.00000 -0.00040 -0.00040 1.86805 A21 1.92898 -0.00005 0.00000 0.00018 0.00018 1.92916 A22 1.96755 0.00009 0.00000 0.00026 0.00026 1.96781 A23 1.84418 0.00003 0.00000 0.00022 0.00022 1.84440 A24 1.90785 -0.00004 0.00000 0.00009 0.00009 1.90794 A25 1.94112 0.00000 0.00000 -0.00036 -0.00036 1.94075 A26 1.96865 0.00002 0.00000 -0.00008 -0.00009 1.96857 A27 1.86564 0.00004 0.00000 0.00071 0.00071 1.86635 A28 1.93050 -0.00008 0.00000 -0.00066 -0.00066 1.92984 A29 1.90733 -0.00002 0.00000 0.00019 0.00019 1.90752 A30 1.94093 0.00004 0.00000 0.00005 0.00005 1.94097 A31 1.84491 0.00001 0.00000 -0.00016 -0.00016 1.84475 A32 1.90739 0.00000 0.00000 0.00002 0.00002 1.90741 A33 1.86899 -0.00001 0.00000 0.00020 0.00020 1.86919 A34 1.56720 -0.00002 0.00000 0.00057 0.00057 1.56777 A35 1.70522 0.00004 0.00000 0.00200 0.00201 1.70723 A36 2.21040 0.00003 0.00000 0.00102 0.00102 2.21142 A37 1.87688 -0.00002 0.00000 -0.00083 -0.00083 1.87604 A38 2.09595 -0.00001 0.00000 -0.00150 -0.00151 2.09445 A39 1.87038 0.00002 0.00000 -0.00002 -0.00002 1.87037 A40 1.56694 -0.00004 0.00000 -0.00034 -0.00034 1.56660 A41 1.70776 0.00003 0.00000 -0.00163 -0.00163 1.70613 A42 2.21107 0.00002 0.00000 0.00041 0.00041 2.21147 A43 1.87578 0.00000 0.00000 0.00067 0.00067 1.87646 A44 2.09471 -0.00003 0.00000 -0.00021 -0.00022 2.09449 A45 0.72391 -0.00001 0.00000 -0.00313 -0.00313 0.72078 A46 1.87483 0.00003 0.00000 0.00048 0.00048 1.87531 A47 2.12533 -0.00003 0.00000 0.00000 0.00000 2.12533 A48 2.28300 -0.00001 0.00000 -0.00048 -0.00048 2.28252 A49 1.87533 -0.00002 0.00000 -0.00034 -0.00034 1.87499 A50 2.12583 0.00000 0.00000 0.00001 0.00001 2.12583 A51 2.28199 0.00001 0.00000 0.00034 0.00034 2.28233 D1 -2.96818 0.00003 0.00000 -0.00019 -0.00019 -2.96838 D2 0.61919 -0.00006 0.00000 -0.00043 -0.00043 0.61876 D3 -1.13628 0.00014 0.00000 0.00094 0.00094 -1.13534 D4 -0.08165 0.00002 0.00000 0.00042 0.00042 -0.08124 D5 -2.77747 -0.00007 0.00000 0.00018 0.00018 -2.77729 D6 1.75025 0.00013 0.00000 0.00155 0.00155 1.75180 D7 -0.00054 0.00001 0.00000 0.00236 0.00236 0.00181 D8 2.88767 0.00000 0.00000 0.00239 0.00239 2.89006 D9 -2.88797 0.00002 0.00000 0.00178 0.00178 -2.88619 D10 0.00024 0.00001 0.00000 0.00182 0.00182 0.00206 D11 2.11209 0.00014 0.00000 -0.00268 -0.00268 2.10941 D12 -1.46195 0.00019 0.00000 -0.00291 -0.00291 -1.46486 D13 -0.59006 0.00003 0.00000 -0.00294 -0.00294 -0.59300 D14 1.50662 0.00004 0.00000 -0.00229 -0.00229 1.50433 D15 -2.77622 0.00003 0.00000 -0.00243 -0.00242 -2.77865 D16 2.98655 -0.00002 0.00000 -0.00291 -0.00291 2.98363 D17 -1.19996 -0.00001 0.00000 -0.00226 -0.00226 -1.20222 D18 0.80038 -0.00002 0.00000 -0.00239 -0.00239 0.79799 D19 1.20772 0.00007 0.00000 -0.00404 -0.00404 1.20369 D20 -2.97878 0.00008 0.00000 -0.00339 -0.00339 -2.98217 D21 -0.97844 0.00007 0.00000 -0.00352 -0.00352 -0.98196 D22 0.98674 -0.00010 0.00000 -0.00350 -0.00350 0.98324 D23 -3.05170 -0.00009 0.00000 -0.00320 -0.00320 -3.05490 D24 -0.95213 -0.00012 0.00000 -0.00360 -0.00360 -0.95573 D25 3.10428 -0.00007 0.00000 -0.00341 -0.00341 3.10087 D26 -0.93416 -0.00006 0.00000 -0.00311 -0.00311 -0.93727 D27 1.16540 -0.00009 0.00000 -0.00350 -0.00350 1.16190 D28 -1.12409 -0.00002 0.00000 -0.00234 -0.00234 -1.12643 D29 1.12065 -0.00001 0.00000 -0.00204 -0.00204 1.11861 D30 -3.06297 -0.00004 0.00000 -0.00243 -0.00243 -3.06540 D31 2.96322 0.00003 0.00000 0.00158 0.00158 2.96480 D32 0.07577 0.00004 0.00000 0.00155 0.00155 0.07732 D33 -0.61494 0.00004 0.00000 -0.00104 -0.00104 -0.61598 D34 2.78080 0.00005 0.00000 -0.00108 -0.00108 2.77972 D35 1.13127 -0.00013 0.00000 -0.00014 -0.00014 1.13114 D36 -1.75617 -0.00011 0.00000 -0.00017 -0.00017 -1.75635 D37 -1.52031 0.00000 0.00000 -0.00234 -0.00234 -1.52266 D38 2.76262 0.00001 0.00000 -0.00248 -0.00248 2.76014 D39 0.57821 -0.00002 0.00000 -0.00234 -0.00234 0.57588 D40 1.19443 0.00002 0.00000 -0.00477 -0.00477 1.18966 D41 -0.80582 0.00003 0.00000 -0.00491 -0.00491 -0.81073 D42 -2.99023 0.00000 0.00000 -0.00476 -0.00476 -2.99499 D43 2.97268 -0.00010 0.00000 -0.00421 -0.00421 2.96847 D44 0.97243 -0.00009 0.00000 -0.00435 -0.00435 0.96808 D45 -1.21198 -0.00012 0.00000 -0.00420 -0.00421 -1.21618 D46 -0.98284 0.00007 0.00000 -0.00278 -0.00278 -0.98562 D47 3.05655 0.00005 0.00000 -0.00415 -0.00415 3.05240 D48 0.95587 0.00006 0.00000 -0.00286 -0.00286 0.95301 D49 -3.09895 -0.00001 0.00000 -0.00310 -0.00310 -3.10205 D50 0.94044 -0.00003 0.00000 -0.00446 -0.00446 0.93598 D51 -1.16024 -0.00001 0.00000 -0.00318 -0.00318 -1.16342 D52 1.12797 0.00005 0.00000 -0.00226 -0.00227 1.12570 D53 -1.11583 0.00003 0.00000 -0.00363 -0.00363 -1.11946 D54 3.06668 0.00004 0.00000 -0.00235 -0.00235 3.06433 D55 -1.60428 -0.00015 0.00000 -0.00272 -0.00273 -1.60700 D56 0.00710 0.00002 0.00000 0.00427 0.00427 0.01138 D57 -2.06545 -0.00002 0.00000 0.00331 0.00331 -2.06214 D58 2.18760 -0.00004 0.00000 0.00337 0.00337 2.19097 D59 2.08283 0.00000 0.00000 0.00400 0.00400 2.08684 D60 0.01028 -0.00004 0.00000 0.00304 0.00304 0.01332 D61 -2.01986 -0.00006 0.00000 0.00310 0.00310 -2.01676 D62 -2.17069 0.00002 0.00000 0.00412 0.00412 -2.16657 D63 2.03995 -0.00002 0.00000 0.00316 0.00316 2.04310 D64 0.00981 -0.00004 0.00000 0.00322 0.00322 0.01302 D65 -0.15819 0.00000 0.00000 -0.00025 -0.00024 -0.15843 D66 2.99171 -0.00002 0.00000 -0.00107 -0.00107 2.99064 D67 0.15926 -0.00001 0.00000 -0.00018 -0.00018 0.15908 D68 -2.99061 0.00002 0.00000 0.00006 0.00006 -2.99054 D69 -0.00128 -0.00002 0.00000 0.00300 0.00300 0.00172 D70 -1.79909 0.00001 0.00000 0.00328 0.00328 -1.79582 D71 1.81916 0.00002 0.00000 0.00143 0.00143 1.82059 D72 1.79540 -0.00005 0.00000 0.00443 0.00443 1.79983 D73 -0.00242 -0.00002 0.00000 0.00470 0.00471 0.00229 D74 -2.66735 -0.00001 0.00000 0.00286 0.00286 -2.66449 D75 -1.81874 -0.00006 0.00000 0.00100 0.00100 -1.81774 D76 2.66663 -0.00003 0.00000 0.00128 0.00128 2.66791 D77 0.00170 -0.00001 0.00000 -0.00057 -0.00057 0.00113 D78 -0.71708 -0.00001 0.00000 -0.00205 -0.00205 -0.71913 D79 2.94995 0.00000 0.00000 0.00148 0.00148 2.95143 D80 -1.83766 0.00001 0.00000 -0.00027 -0.00027 -1.83792 D81 1.29460 0.00003 0.00000 0.00066 0.00066 1.29527 D82 0.09461 0.00001 0.00000 0.00051 0.00051 0.09512 D83 -3.05631 0.00003 0.00000 0.00144 0.00144 -3.05487 D84 2.80049 0.00001 0.00000 -0.00185 -0.00185 2.79864 D85 -0.35043 0.00004 0.00000 -0.00092 -0.00092 -0.35135 D86 1.83699 0.00005 0.00000 0.00000 0.00000 1.83699 D87 -1.29532 0.00001 0.00000 -0.00026 -0.00027 -1.29559 D88 -0.09749 0.00001 0.00000 0.00048 0.00048 -0.09702 D89 3.05338 -0.00002 0.00000 0.00021 0.00021 3.05359 D90 -2.80019 0.00001 0.00000 -0.00140 -0.00140 -2.80160 D91 0.35068 -0.00003 0.00000 -0.00167 -0.00167 0.34901 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010767 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-1.369670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288440 1.613120 0.293175 2 6 0 -0.989041 1.405664 -0.217160 3 6 0 0.785399 -0.669619 -0.263299 4 6 0 1.199737 0.546471 0.270467 5 1 0 0.644516 2.623193 0.477004 6 1 0 -1.647092 2.260404 -0.355078 7 1 0 1.525490 -1.446939 -0.438500 8 1 0 2.256547 0.735656 0.438717 9 6 0 -0.645762 -1.126571 -0.068432 10 1 0 -0.684006 -1.665326 0.887581 11 1 0 -0.922142 -1.860403 -0.832898 12 6 0 -1.657028 0.058316 -0.033146 13 1 0 -2.156624 0.079882 0.944409 14 1 0 -2.454798 -0.079588 -0.770608 15 8 0 1.677029 1.952993 -2.638533 16 6 0 0.462563 -0.013285 -2.414398 17 6 0 -0.444684 1.044504 -2.388285 18 1 0 0.253555 -1.037485 -2.692077 19 1 0 -1.495827 1.001134 -2.639874 20 6 0 1.805673 0.558764 -2.653957 21 8 0 2.866873 0.023138 -2.830345 22 6 0 0.319029 2.291758 -2.612751 23 8 0 -0.053397 3.426130 -2.749468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391200 0.000000 3 C 2.401567 2.730853 0.000000 4 C 1.403109 2.401403 1.391207 0.000000 5 H 1.086660 2.152382 3.377943 2.159560 0.000000 6 H 2.141376 1.087489 3.809260 3.381317 2.464841 7 H 3.380769 3.809094 1.087501 2.140661 4.263828 8 H 2.159761 3.378302 2.152185 1.086714 2.482519 9 C 2.917088 2.559722 1.514926 2.513919 4.002880 10 H 3.470905 3.277877 2.115445 2.970078 4.508319 11 H 3.846935 3.324274 2.158264 3.393055 4.926752 12 C 2.511722 1.515062 2.558966 2.914032 3.483669 13 H 2.958592 2.114283 3.267386 3.455006 3.812255 14 H 3.394444 2.158870 3.332322 3.851157 4.297360 15 O 3.261687 3.642876 3.648949 3.266250 3.349898 16 C 3.163300 2.991392 2.272053 2.839939 3.917184 17 C 2.837433 2.267277 2.994476 3.165615 3.447970 18 H 3.992324 3.692998 2.513393 3.490106 4.857621 19 H 3.487250 2.507991 3.693713 3.992852 4.114252 20 C 3.478397 3.803372 2.874914 2.986564 3.925948 21 O 4.351176 4.858825 3.376711 3.559249 4.757910 22 C 2.984274 2.869680 3.808829 3.483478 3.124479 23 O 3.558305 3.371987 4.864131 4.356924 3.397339 6 7 8 9 10 6 H 0.000000 7 H 4.880228 0.000000 8 H 4.265367 2.463265 0.000000 9 C 3.543505 2.225741 3.485468 0.000000 10 H 4.228840 2.586128 3.822702 1.098034 0.000000 11 H 4.211284 2.513445 4.296578 1.095127 1.747802 12 C 2.225518 3.543801 3.999689 1.558160 2.182991 13 H 2.589009 4.219193 4.490194 2.182678 2.284203 14 H 2.510103 4.221687 4.931922 2.204958 2.898251 15 O 4.044558 4.052486 3.359645 4.635137 5.576755 16 C 3.723051 2.662584 3.452471 2.823358 3.866126 17 C 2.656714 3.727001 3.922241 3.183665 4.258140 18 H 4.466553 2.619939 4.117994 2.774927 3.753286 19 H 2.613224 4.468497 4.860916 3.444134 4.495776 20 C 4.483526 3.001599 3.130369 3.941424 4.866987 21 O 5.613215 3.111488 3.401021 4.613957 5.411343 22 C 2.993944 4.490075 3.935337 4.369137 5.377445 23 O 3.103529 5.619631 4.768544 5.316572 6.288777 11 12 13 14 15 11 H 0.000000 12 C 2.204799 0.000000 13 H 2.906454 1.098033 0.000000 14 H 2.350365 1.095128 1.748034 0.000000 15 O 4.955602 4.636138 5.571617 4.969157 0.000000 16 C 2.798284 3.188755 4.260330 3.349245 2.321941 17 C 3.329516 2.826487 3.868862 2.814431 2.321560 18 H 2.348617 3.452683 4.503499 3.456123 3.312416 19 H 3.432589 2.776674 3.759315 2.362570 3.312560 20 C 4.075487 4.371429 5.373766 4.701713 1.400236 21 O 4.679119 5.318951 6.283909 5.707298 2.275271 22 C 4.684956 3.943022 4.865660 4.087895 1.399854 23 O 5.689937 4.614348 5.409776 4.687502 2.275261 16 17 18 19 20 16 C 0.000000 17 C 1.393807 0.000000 18 H 1.081561 2.216868 0.000000 19 H 2.217020 1.081703 2.686825 0.000000 20 C 1.479382 2.317461 2.226776 3.331034 0.000000 21 O 2.440295 3.493567 2.823733 4.475031 1.201729 22 C 2.318010 1.479623 3.330832 2.227139 2.283654 23 O 3.494004 2.440430 4.474525 2.823690 3.418632 21 22 23 21 O 0.000000 22 C 3.418405 0.000000 23 O 4.484960 1.201745 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927043 -0.700255 1.459542 2 6 0 1.307056 -1.365515 0.298310 3 6 0 1.314343 1.365329 0.297265 4 6 0 0.931891 0.702846 1.459290 5 1 0 0.414904 -1.237918 2.252928 6 1 0 1.152823 -2.439938 0.231527 7 1 0 1.163743 2.440278 0.230467 8 1 0 0.425165 1.244580 2.253456 9 6 0 2.399380 0.776127 -0.580537 10 1 0 3.359790 1.142132 -0.194100 11 1 0 2.322603 1.166942 -1.600670 12 6 0 2.400759 -0.782012 -0.572754 13 1 0 3.356694 -1.141940 -0.169869 14 1 0 2.337953 -1.183348 -1.589754 15 8 0 -2.068940 0.000846 0.377349 16 6 0 -0.382129 0.697134 -1.058361 17 6 0 -0.382523 -0.696672 -1.057609 18 1 0 -0.007079 1.343049 -1.840606 19 1 0 -0.006017 -1.343775 -1.838366 20 6 0 -1.507180 1.142507 -0.207201 21 8 0 -1.934135 2.243299 0.016671 22 6 0 -1.508822 -1.141147 -0.207211 23 8 0 -1.936861 -2.241659 0.016052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244991 0.8480695 0.6467728 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4322741303 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000351 -0.000072 -0.000508 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683390484 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000066082 0.000088188 0.000065467 2 6 -0.000032378 0.000089922 0.000260400 3 6 0.000195996 0.000037019 0.000033613 4 6 -0.000084547 -0.000169712 0.000052233 5 1 -0.000019018 -0.000001222 0.000056248 6 1 0.000079033 0.000057215 0.000012195 7 1 -0.000014205 -0.000015976 -0.000021480 8 1 -0.000042604 -0.000007507 -0.000011901 9 6 -0.000008182 0.000084331 -0.000071987 10 1 0.000004085 0.000015681 -0.000008452 11 1 0.000039251 -0.000022328 -0.000004938 12 6 0.000019506 0.000012907 -0.000117774 13 1 -0.000040858 0.000009670 -0.000032721 14 1 0.000051422 0.000010088 -0.000097158 15 8 0.000003575 -0.000000549 0.000029231 16 6 0.000053754 0.000167558 -0.000202627 17 6 -0.000151794 -0.000121689 0.000047818 18 1 -0.000042332 -0.000096825 0.000122325 19 1 0.000006277 -0.000061468 -0.000030431 20 6 -0.000002984 -0.000025151 -0.000074725 21 8 0.000033726 -0.000001012 -0.000010519 22 6 0.000014123 -0.000041692 0.000022759 23 8 0.000004236 -0.000007450 -0.000017575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260400 RMS 0.000074940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208958 RMS 0.000050380 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 31 32 33 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 --- -0.03104 0.00119 0.00344 0.01061 0.01171 Eigenvalues --- 0.01280 0.01530 0.01627 0.01753 0.01953 Eigenvalues --- 0.02235 0.02598 0.02917 0.03035 0.03208 Eigenvalues --- 0.03512 0.03963 0.04259 0.04479 0.04562 Eigenvalues --- 0.04645 0.05171 0.05621 0.06256 0.08145 Eigenvalues --- 0.08309 0.08625 0.09012 0.09337 0.11102 Eigenvalues --- 0.11335 0.11493 0.11833 0.13235 0.13703 Eigenvalues --- 0.15049 0.17655 0.19113 0.21523 0.23636 Eigenvalues --- 0.24840 0.25135 0.26333 0.27647 0.28338 Eigenvalues --- 0.29259 0.30138 0.31486 0.31753 0.32632 Eigenvalues --- 0.32924 0.33159 0.34138 0.35858 0.35877 Eigenvalues --- 0.36007 0.36558 0.46063 0.48699 0.52309 Eigenvalues --- 0.55298 0.93158 0.941851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R2 D79 D39 1 0.55980 0.47779 0.17403 -0.15896 -0.14182 D33 D37 D74 D38 D76 1 0.14014 -0.13603 -0.12984 -0.12970 0.12859 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05057 -0.06929 0.00003 -0.03104 2 R2 -0.03875 0.17403 0.00000 0.00119 3 R3 -0.00022 -0.00079 0.00001 0.00344 4 R4 0.00200 -0.00185 -0.00003 0.01061 5 R5 0.02270 -0.01302 -0.00002 0.01171 6 R6 -0.38889 0.47779 0.00001 0.01280 7 R7 0.05810 -0.07038 0.00001 0.01530 8 R8 0.00236 0.00003 0.00001 0.01627 9 R9 0.01678 -0.00726 0.00001 0.01753 10 R10 -0.47451 0.55980 -0.00001 0.01953 11 R11 -0.00024 0.00110 -0.00002 0.02235 12 R12 -0.05261 0.12332 0.00000 0.02598 13 R13 -0.00180 0.00015 0.00003 0.02917 14 R14 0.00063 -0.00029 -0.00007 0.03035 15 R15 0.00175 0.02085 0.00004 0.03208 16 R16 -0.00180 0.00034 0.00002 0.03512 17 R17 0.00063 0.00296 -0.00003 0.03963 18 R18 0.00434 0.00552 0.00000 0.04259 19 R19 0.00373 -0.00052 0.00002 0.04479 20 R20 0.06402 -0.09507 0.00000 0.04562 21 R21 0.00880 -0.00044 0.00000 0.04645 22 R22 0.01700 -0.01038 -0.00005 0.05171 23 R23 0.00656 -0.00578 0.00000 0.05621 24 R24 0.01453 -0.00303 0.00000 0.06256 25 R25 -0.00180 0.00129 -0.00003 0.08145 26 R26 -0.00181 0.00156 -0.00002 0.08309 27 A1 -0.01397 0.00157 0.00005 0.08625 28 A2 0.00609 0.01499 0.00004 0.09012 29 A3 0.02050 -0.01553 0.00000 0.09337 30 A4 -0.00578 0.04261 -0.00002 0.11102 31 A5 -0.04056 0.03137 -0.00004 0.11335 32 A6 0.02589 -0.07647 -0.00006 0.11493 33 A7 -0.01300 -0.01682 0.00001 0.11833 34 A8 0.07706 -0.04991 -0.00011 0.13235 35 A9 0.03363 -0.00526 0.00002 0.13703 36 A10 -0.00512 0.00710 -0.00001 0.15049 37 A11 -0.04050 0.03171 0.00009 0.17655 38 A12 0.05394 -0.10460 0.00004 0.19113 39 A13 -0.01081 0.02587 0.00004 0.21523 40 A14 0.02721 -0.01326 0.00003 0.23636 41 A15 0.04966 -0.03063 -0.00005 0.24840 42 A16 -0.00641 0.02053 0.00003 0.25135 43 A17 0.01482 -0.01597 0.00015 0.26333 44 A18 0.00422 -0.00048 0.00001 0.27647 45 A19 -0.05522 0.07619 0.00004 0.28338 46 A20 0.00739 -0.00979 -0.00007 0.29259 47 A21 -0.00389 -0.00453 -0.00009 0.30138 48 A22 -0.01284 0.02453 -0.00002 0.31486 49 A23 0.00607 0.00116 -0.00001 0.31753 50 A24 0.00628 -0.01129 0.00004 0.32632 51 A25 -0.00120 -0.00215 0.00002 0.32924 52 A26 -0.00647 0.03042 0.00004 0.33159 53 A27 0.00603 -0.01605 -0.00008 0.34138 54 A28 -0.00637 -0.00734 -0.00006 0.35858 55 A29 0.00389 -0.00690 0.00003 0.35877 56 A30 -0.00262 -0.00046 -0.00003 0.36007 57 A31 0.00699 -0.00258 -0.00007 0.36558 58 A32 0.01578 -0.01012 -0.00006 0.46063 59 A33 0.00497 0.00148 0.00016 0.48699 60 A34 0.09419 -0.04899 -0.00019 0.52309 61 A35 0.04405 -0.03824 -0.00050 0.55298 62 A36 -0.04240 0.00222 0.00004 0.93158 63 A37 -0.01207 0.01585 0.00002 0.94185 64 A38 -0.01568 0.02390 0.000001000.00000 65 A39 0.03323 -0.01423 0.000001000.00000 66 A40 0.06968 -0.06090 0.000001000.00000 67 A41 0.04797 -0.06609 0.000001000.00000 68 A42 -0.04463 0.01522 0.000001000.00000 69 A43 -0.00397 0.01706 0.000001000.00000 70 A44 -0.02443 0.03563 0.000001000.00000 71 A45 -0.01994 0.04656 0.000001000.00000 72 A46 0.00602 -0.00546 0.000001000.00000 73 A47 0.00083 0.00173 0.000001000.00000 74 A48 -0.00683 0.00370 0.000001000.00000 75 A49 0.00222 -0.00609 0.000001000.00000 76 A50 0.00263 0.00299 0.000001000.00000 77 A51 -0.00485 0.00330 0.000001000.00000 78 D1 -0.04090 0.01391 0.000001000.00000 79 D2 0.10918 -0.12330 0.000001000.00000 80 D3 0.06456 -0.07910 0.000001000.00000 81 D4 0.01747 0.01615 0.000001000.00000 82 D5 0.16755 -0.12107 0.000001000.00000 83 D6 0.12293 -0.07687 0.000001000.00000 84 D7 -0.00330 -0.00107 0.000001000.00000 85 D8 0.05258 0.01679 0.000001000.00000 86 D9 -0.05934 -0.00785 0.000001000.00000 87 D10 -0.00346 0.01001 0.000001000.00000 88 D11 0.11757 -0.10371 0.000001000.00000 89 D12 -0.03519 0.04109 0.000001000.00000 90 D13 -0.10172 0.09623 0.000001000.00000 91 D14 -0.09676 0.09519 0.000001000.00000 92 D15 -0.08840 0.07956 0.000001000.00000 93 D16 0.04280 -0.05219 0.000001000.00000 94 D17 0.04775 -0.05323 0.000001000.00000 95 D18 0.05612 -0.06887 0.000001000.00000 96 D19 -0.05992 0.01037 0.000001000.00000 97 D20 -0.05497 0.00933 0.000001000.00000 98 D21 -0.04660 -0.00630 0.000001000.00000 99 D22 0.00004 0.03341 0.000001000.00000 100 D23 -0.01255 0.02245 0.000001000.00000 101 D24 -0.02288 0.04411 0.000001000.00000 102 D25 0.02220 0.04357 0.000001000.00000 103 D26 0.00961 0.03261 0.000001000.00000 104 D27 -0.00072 0.05428 0.000001000.00000 105 D28 0.02918 0.01667 0.000001000.00000 106 D29 0.01659 0.00571 0.000001000.00000 107 D30 0.00626 0.02738 0.000001000.00000 108 D31 0.03697 -0.02907 0.000001000.00000 109 D32 -0.02066 -0.04469 0.000001000.00000 110 D33 -0.10769 0.14014 0.000001000.00000 111 D34 -0.16532 0.12452 0.000001000.00000 112 D35 -0.02681 0.04869 0.000001000.00000 113 D36 -0.08444 0.03307 0.000001000.00000 114 D37 0.09736 -0.13603 0.000001000.00000 115 D38 0.08808 -0.12970 0.000001000.00000 116 D39 0.10235 -0.14182 0.000001000.00000 117 D40 -0.04241 0.02470 0.000001000.00000 118 D41 -0.05169 0.03104 0.000001000.00000 119 D42 -0.03741 0.01892 0.000001000.00000 120 D43 0.01269 -0.00177 0.000001000.00000 121 D44 0.00341 0.00456 0.000001000.00000 122 D45 0.01769 -0.00756 0.000001000.00000 123 D46 0.03002 -0.03263 0.000001000.00000 124 D47 0.03748 -0.01619 0.000001000.00000 125 D48 0.03517 -0.02976 0.000001000.00000 126 D49 0.01325 -0.00795 0.000001000.00000 127 D50 0.02071 0.00848 0.000001000.00000 128 D51 0.01839 -0.00508 0.000001000.00000 129 D52 0.00932 -0.02580 0.000001000.00000 130 D53 0.01679 -0.00937 0.000001000.00000 131 D54 0.01447 -0.02293 0.000001000.00000 132 D55 0.20346 -0.05864 0.000001000.00000 133 D56 -0.00273 0.02493 0.000001000.00000 134 D57 -0.00883 0.03053 0.000001000.00000 135 D58 -0.01819 0.03813 0.000001000.00000 136 D59 0.00266 0.02056 0.000001000.00000 137 D60 -0.00344 0.02616 0.000001000.00000 138 D61 -0.01281 0.03376 0.000001000.00000 139 D62 0.01317 0.01389 0.000001000.00000 140 D63 0.00707 0.01949 0.000001000.00000 141 D64 -0.00230 0.02709 0.000001000.00000 142 D65 0.04299 0.05271 0.000001000.00000 143 D66 0.03990 0.05702 0.000001000.00000 144 D67 -0.04174 -0.07159 0.000001000.00000 145 D68 -0.04237 -0.04851 0.000001000.00000 146 D69 -0.01641 0.00655 0.000001000.00000 147 D70 -0.11574 0.09260 0.000001000.00000 148 D71 0.04923 -0.06653 0.000001000.00000 149 D72 0.09322 -0.05675 0.000001000.00000 150 D73 -0.00611 0.02930 0.000001000.00000 151 D74 0.15886 -0.12984 0.000001000.00000 152 D75 -0.06300 0.04254 0.000001000.00000 153 D76 -0.16234 0.12859 0.000001000.00000 154 D77 0.00264 -0.03055 0.000001000.00000 155 D78 0.06869 -0.05153 0.000001000.00000 156 D79 0.24277 -0.15896 0.000001000.00000 157 D80 -0.04826 -0.00186 0.000001000.00000 158 D81 -0.04474 -0.00672 0.000001000.00000 159 D82 -0.02896 -0.01092 0.000001000.00000 160 D83 -0.02544 -0.01577 0.000001000.00000 161 D84 -0.18148 0.07361 0.000001000.00000 162 D85 -0.17797 0.06876 0.000001000.00000 163 D86 0.07823 0.02494 0.000001000.00000 164 D87 0.07889 -0.00095 0.000001000.00000 165 D88 0.02466 0.06153 0.000001000.00000 166 D89 0.02532 0.03564 0.000001000.00000 167 D90 0.18354 -0.07878 0.000001000.00000 168 D91 0.18420 -0.10467 0.000001000.00000 RFO step: Lambda0=3.085980074D-08 Lambda=-1.56655044D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059486 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62899 0.00000 0.00000 -0.00012 -0.00012 2.62887 R2 2.65149 0.00013 0.00000 0.00027 0.00027 2.65177 R3 2.05349 0.00001 0.00000 0.00002 0.00002 2.05351 R4 2.05506 -0.00005 0.00000 0.00002 0.00002 2.05508 R5 2.86305 -0.00010 0.00000 -0.00004 -0.00004 2.86301 R6 4.28453 0.00007 0.00000 0.00146 0.00146 4.28600 R7 2.62900 -0.00006 0.00000 0.00011 0.00011 2.62911 R8 2.05508 0.00001 0.00000 0.00000 0.00000 2.05507 R9 2.86279 -0.00007 0.00000 0.00036 0.00036 2.86315 R10 4.29356 0.00003 0.00000 -0.00230 -0.00230 4.29126 R11 2.05359 -0.00004 0.00000 -0.00006 -0.00006 2.05353 R12 8.44056 0.00006 0.00000 0.00050 0.00050 8.44106 R13 2.07498 -0.00001 0.00000 -0.00005 -0.00005 2.07494 R14 2.06949 0.00000 0.00000 0.00001 0.00001 2.06950 R15 2.94449 -0.00001 0.00000 0.00014 0.00014 2.94463 R16 2.07498 -0.00001 0.00000 0.00002 0.00002 2.07500 R17 2.06949 0.00002 0.00000 0.00000 0.00000 2.06949 R18 2.64606 -0.00004 0.00000 -0.00018 -0.00018 2.64588 R19 2.64534 -0.00002 0.00000 0.00017 0.00017 2.64552 R20 2.63391 -0.00001 0.00000 -0.00003 -0.00003 2.63389 R21 2.04385 0.00000 0.00000 0.00008 0.00008 2.04394 R22 2.79563 0.00001 0.00000 -0.00004 -0.00004 2.79559 R23 2.04412 0.00001 0.00000 -0.00021 -0.00021 2.04391 R24 2.79608 -0.00002 0.00000 -0.00017 -0.00017 2.79591 R25 2.27094 0.00003 0.00000 0.00001 0.00001 2.27095 R26 2.27097 -0.00001 0.00000 -0.00001 -0.00001 2.27096 A1 2.06814 -0.00006 0.00000 -0.00043 -0.00043 2.06772 A2 2.09620 0.00003 0.00000 0.00033 0.00033 2.09653 A3 2.09041 0.00002 0.00000 0.00021 0.00021 2.09061 A4 2.07712 -0.00005 0.00000 -0.00011 -0.00011 2.07701 A5 2.08624 0.00002 0.00000 0.00038 0.00038 2.08661 A6 1.72598 0.00015 0.00000 0.00017 0.00017 1.72615 A7 2.03486 0.00005 0.00000 0.00004 0.00004 2.03489 A8 1.72039 0.00001 0.00000 0.00001 0.00001 1.72040 A9 1.65139 -0.00021 0.00000 -0.00088 -0.00088 1.65050 A10 2.07594 0.00003 0.00000 0.00008 0.00008 2.07602 A11 2.08941 -0.00004 0.00000 -0.00051 -0.00051 2.08890 A12 1.72445 0.00015 0.00000 0.00053 0.00053 1.72498 A13 2.03536 0.00001 0.00000 0.00014 0.00014 2.03551 A14 1.72202 0.00000 0.00000 0.00016 0.00016 1.72219 A15 1.64555 -0.00017 0.00000 -0.00004 -0.00004 1.64551 A16 2.06836 0.00005 0.00000 0.00049 0.00049 2.06885 A17 2.09066 -0.00002 0.00000 -0.00025 -0.00025 2.09041 A18 2.09579 -0.00003 0.00000 -0.00027 -0.00027 2.09552 A19 0.68966 0.00000 0.00000 0.00009 0.00009 0.68975 A20 1.86805 0.00001 0.00000 0.00034 0.00034 1.86839 A21 1.92916 -0.00006 0.00000 -0.00046 -0.00046 1.92870 A22 1.96781 0.00004 0.00000 0.00013 0.00013 1.96794 A23 1.84440 0.00001 0.00000 -0.00018 -0.00018 1.84422 A24 1.90794 -0.00003 0.00000 0.00006 0.00006 1.90800 A25 1.94075 0.00004 0.00000 0.00011 0.00011 1.94086 A26 1.96857 0.00002 0.00000 -0.00007 -0.00007 1.96850 A27 1.86635 -0.00001 0.00000 -0.00029 -0.00029 1.86606 A28 1.92984 -0.00002 0.00000 0.00034 0.00034 1.93017 A29 1.90752 0.00000 0.00000 -0.00004 -0.00004 1.90747 A30 1.94097 0.00000 0.00000 -0.00007 -0.00007 1.94090 A31 1.84475 0.00002 0.00000 0.00014 0.00014 1.84489 A32 1.90741 -0.00002 0.00000 -0.00005 -0.00005 1.90736 A33 1.86919 -0.00002 0.00000 0.00032 0.00032 1.86950 A34 1.56777 -0.00002 0.00000 -0.00009 -0.00009 1.56768 A35 1.70723 0.00004 0.00000 0.00087 0.00087 1.70810 A36 2.21142 -0.00001 0.00000 -0.00086 -0.00086 2.21055 A37 1.87604 0.00003 0.00000 0.00027 0.00027 1.87631 A38 2.09445 -0.00001 0.00000 0.00012 0.00012 2.09457 A39 1.87037 0.00004 0.00000 -0.00015 -0.00015 1.87022 A40 1.56660 -0.00002 0.00000 0.00012 0.00012 1.56671 A41 1.70613 0.00002 0.00000 -0.00028 -0.00028 1.70585 A42 2.21147 0.00002 0.00000 -0.00024 -0.00024 2.21123 A43 1.87646 -0.00005 0.00000 -0.00027 -0.00027 1.87619 A44 2.09449 0.00001 0.00000 0.00068 0.00068 2.09517 A45 0.72078 0.00000 0.00000 0.00028 0.00028 0.72106 A46 1.87531 -0.00001 0.00000 -0.00023 -0.00023 1.87508 A47 2.12533 -0.00001 0.00000 0.00017 0.00017 2.12550 A48 2.28252 0.00002 0.00000 0.00005 0.00005 2.28257 A49 1.87499 0.00005 0.00000 0.00012 0.00012 1.87511 A50 2.12583 -0.00002 0.00000 -0.00017 -0.00017 2.12567 A51 2.28233 -0.00003 0.00000 0.00005 0.00005 2.28238 D1 -2.96838 0.00003 0.00000 0.00047 0.00047 -2.96791 D2 0.61876 -0.00003 0.00000 -0.00029 -0.00029 0.61847 D3 -1.13534 0.00012 0.00000 0.00055 0.00055 -1.13479 D4 -0.08124 0.00003 0.00000 0.00100 0.00100 -0.08024 D5 -2.77729 -0.00004 0.00000 0.00024 0.00024 -2.77705 D6 1.75180 0.00011 0.00000 0.00108 0.00108 1.75288 D7 0.00181 0.00001 0.00000 0.00053 0.00053 0.00234 D8 2.89006 -0.00001 0.00000 0.00034 0.00034 2.89040 D9 -2.88619 0.00002 0.00000 -0.00002 -0.00002 -2.88621 D10 0.00206 0.00000 0.00000 -0.00021 -0.00021 0.00185 D11 2.10941 0.00011 0.00000 -0.00015 -0.00015 2.10925 D12 -1.46486 0.00017 0.00000 0.00067 0.00067 -1.46419 D13 -0.59300 0.00003 0.00000 0.00013 0.00013 -0.59287 D14 1.50433 0.00003 0.00000 -0.00016 -0.00016 1.50417 D15 -2.77865 0.00003 0.00000 0.00002 0.00002 -2.77863 D16 2.98363 -0.00001 0.00000 -0.00057 -0.00057 2.98306 D17 -1.20222 -0.00001 0.00000 -0.00086 -0.00086 -1.20308 D18 0.79799 -0.00001 0.00000 -0.00068 -0.00068 0.79730 D19 1.20369 0.00008 0.00000 -0.00012 -0.00012 1.20357 D20 -2.98217 0.00008 0.00000 -0.00041 -0.00041 -2.98258 D21 -0.98196 0.00008 0.00000 -0.00023 -0.00023 -0.98219 D22 0.98324 -0.00008 0.00000 -0.00061 -0.00061 0.98264 D23 -3.05490 -0.00005 0.00000 -0.00086 -0.00086 -3.05576 D24 -0.95573 -0.00004 0.00000 -0.00017 -0.00017 -0.95590 D25 3.10087 -0.00008 0.00000 -0.00067 -0.00067 3.10020 D26 -0.93727 -0.00006 0.00000 -0.00092 -0.00092 -0.93819 D27 1.16190 -0.00005 0.00000 -0.00024 -0.00024 1.16166 D28 -1.12643 -0.00007 0.00000 -0.00082 -0.00082 -1.12725 D29 1.11861 -0.00005 0.00000 -0.00107 -0.00107 1.11754 D30 -3.06540 -0.00004 0.00000 -0.00039 -0.00039 -3.06579 D31 2.96480 0.00002 0.00000 0.00039 0.00039 2.96519 D32 0.07732 0.00003 0.00000 0.00057 0.00057 0.07789 D33 -0.61598 0.00003 0.00000 -0.00029 -0.00029 -0.61627 D34 2.77972 0.00005 0.00000 -0.00011 -0.00011 2.77961 D35 1.13114 -0.00009 0.00000 -0.00015 -0.00015 1.13098 D36 -1.75635 -0.00007 0.00000 0.00003 0.00003 -1.75631 D37 -1.52266 0.00000 0.00000 -0.00025 -0.00025 -1.52291 D38 2.76014 0.00002 0.00000 0.00001 0.00001 2.76015 D39 0.57588 -0.00001 0.00000 0.00013 0.00013 0.57600 D40 1.18966 0.00002 0.00000 -0.00093 -0.00093 1.18873 D41 -0.81073 0.00004 0.00000 -0.00067 -0.00067 -0.81139 D42 -2.99499 0.00001 0.00000 -0.00055 -0.00055 -2.99554 D43 2.96847 -0.00006 0.00000 -0.00074 -0.00074 2.96773 D44 0.96808 -0.00004 0.00000 -0.00048 -0.00048 0.96760 D45 -1.21618 -0.00007 0.00000 -0.00036 -0.00036 -1.21655 D46 -0.98562 0.00006 0.00000 -0.00014 -0.00014 -0.98576 D47 3.05240 0.00009 0.00000 0.00075 0.00075 3.05315 D48 0.95301 0.00010 0.00000 0.00057 0.00057 0.95358 D49 -3.10205 -0.00002 0.00000 -0.00041 -0.00041 -3.10246 D50 0.93598 0.00001 0.00000 0.00048 0.00048 0.93646 D51 -1.16342 0.00002 0.00000 0.00030 0.00030 -1.16312 D52 1.12570 0.00000 0.00000 -0.00057 -0.00057 1.12512 D53 -1.11946 0.00004 0.00000 0.00031 0.00031 -1.11915 D54 3.06433 0.00005 0.00000 0.00014 0.00014 3.06447 D55 -1.60700 -0.00011 0.00000 0.00001 0.00001 -1.60700 D56 0.01138 -0.00003 0.00000 -0.00030 -0.00030 0.01108 D57 -2.06214 -0.00002 0.00000 0.00014 0.00014 -2.06200 D58 2.19097 -0.00004 0.00000 0.00003 0.00003 2.19100 D59 2.08684 -0.00002 0.00000 0.00024 0.00024 2.08708 D60 0.01332 -0.00001 0.00000 0.00068 0.00068 0.01401 D61 -2.01676 -0.00003 0.00000 0.00058 0.00058 -2.01618 D62 -2.16657 -0.00001 0.00000 0.00012 0.00012 -2.16644 D63 2.04310 0.00000 0.00000 0.00056 0.00056 2.04366 D64 0.01302 -0.00002 0.00000 0.00046 0.00046 0.01348 D65 -0.15843 -0.00001 0.00000 -0.00108 -0.00108 -0.15952 D66 2.99064 0.00000 0.00000 -0.00073 -0.00073 2.98992 D67 0.15908 0.00001 0.00000 0.00048 0.00048 0.15957 D68 -2.99054 0.00003 0.00000 0.00069 0.00069 -2.98985 D69 0.00172 0.00003 0.00000 0.00065 0.00065 0.00237 D70 -1.79582 0.00001 0.00000 0.00073 0.00073 -1.79509 D71 1.82059 0.00004 0.00000 0.00017 0.00017 1.82076 D72 1.79983 -0.00003 0.00000 0.00036 0.00036 1.80019 D73 0.00229 -0.00005 0.00000 0.00045 0.00045 0.00274 D74 -2.66449 -0.00002 0.00000 -0.00011 -0.00011 -2.66460 D75 -1.81774 -0.00002 0.00000 -0.00057 -0.00057 -1.81830 D76 2.66791 -0.00004 0.00000 -0.00048 -0.00048 2.66743 D77 0.00113 -0.00001 0.00000 -0.00104 -0.00104 0.00009 D78 -0.71913 0.00002 0.00000 0.00004 0.00004 -0.71910 D79 2.95143 0.00000 0.00000 0.00108 0.00108 2.95251 D80 -1.83792 0.00001 0.00000 0.00059 0.00059 -1.83733 D81 1.29527 0.00001 0.00000 0.00019 0.00019 1.29546 D82 0.09512 0.00001 0.00000 0.00134 0.00134 0.09647 D83 -3.05487 0.00000 0.00000 0.00095 0.00095 -3.05393 D84 2.79864 0.00002 0.00000 0.00016 0.00016 2.79880 D85 -0.35135 0.00001 0.00000 -0.00024 -0.00024 -0.35159 D86 1.83699 0.00003 0.00000 0.00005 0.00005 1.83704 D87 -1.29559 0.00001 0.00000 -0.00018 -0.00018 -1.29577 D88 -0.09702 0.00000 0.00000 0.00039 0.00039 -0.09662 D89 3.05359 -0.00002 0.00000 0.00016 0.00016 3.05375 D90 -2.80160 0.00002 0.00000 0.00015 0.00015 -2.80145 D91 0.34901 0.00000 0.00000 -0.00008 -0.00008 0.34893 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002795 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-7.678531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288385 1.613586 0.293912 2 6 0 -0.989013 1.406067 -0.216438 3 6 0 0.785559 -0.669362 -0.263755 4 6 0 1.199488 0.546590 0.270786 5 1 0 0.644476 2.623527 0.478483 6 1 0 -1.646929 2.260886 -0.354599 7 1 0 1.525735 -1.446657 -0.438702 8 1 0 2.256245 0.735662 0.439303 9 6 0 -0.645835 -1.126238 -0.068963 10 1 0 -0.684401 -1.665674 0.886622 11 1 0 -0.921916 -1.859675 -0.833925 12 6 0 -1.657138 0.058701 -0.033251 13 1 0 -2.156574 0.079999 0.944406 14 1 0 -2.454924 -0.079042 -0.770728 15 8 0 1.676996 1.952719 -2.638659 16 6 0 0.463034 -0.013445 -2.413745 17 6 0 -0.444682 1.043937 -2.388217 18 1 0 0.253637 -1.037661 -2.691240 19 1 0 -1.495711 0.999667 -2.639652 20 6 0 1.805896 0.558615 -2.654536 21 8 0 2.867000 0.023061 -2.831740 22 6 0 0.318825 2.291178 -2.612866 23 8 0 -0.053702 3.425469 -2.749952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391139 0.000000 3 C 2.402088 2.731072 0.000000 4 C 1.403254 2.401172 1.391263 0.000000 5 H 1.086668 2.152536 3.378452 2.159824 0.000000 6 H 2.141263 1.087500 3.809410 3.381125 2.464969 7 H 3.381248 3.809382 1.087499 2.140758 4.264298 8 H 2.159713 3.378038 2.152046 1.086684 2.482613 9 C 2.917376 2.559705 1.515114 2.513762 4.003166 10 H 3.471479 3.277976 2.115842 2.970253 4.508851 11 H 3.847127 3.324284 2.158104 3.392765 4.926977 12 C 2.511924 1.515039 2.559293 2.913895 3.483910 13 H 2.958523 2.114052 3.267621 3.454652 3.812152 14 H 3.394730 2.159092 3.332601 3.851090 4.297753 15 O 3.262395 3.643294 3.648306 3.266509 3.351515 16 C 3.163722 2.991924 2.270838 2.839491 3.918102 17 C 2.838257 2.268052 2.993698 3.165588 3.449542 18 H 3.992674 3.693323 2.512224 3.489712 4.858415 19 H 3.487935 2.508759 3.692525 3.992496 4.115834 20 C 3.479819 3.804473 2.874865 2.987538 3.927921 21 O 4.353013 4.860180 3.377335 3.560948 4.760211 22 C 2.984864 2.869970 3.808013 3.483476 3.126170 23 O 3.558799 3.372162 4.863453 4.356981 3.399022 6 7 8 9 10 6 H 0.000000 7 H 4.880445 0.000000 8 H 4.265132 2.463139 0.000000 9 C 3.543499 2.226004 3.485266 0.000000 10 H 4.229062 2.586340 3.822814 1.098008 0.000000 11 H 4.211225 2.513520 4.296230 1.095134 1.747665 12 C 2.225531 3.544175 3.999519 1.558233 2.183084 13 H 2.589096 4.219368 4.489766 2.182718 2.284296 14 H 2.510235 4.222115 4.931838 2.204971 2.898097 15 O 4.044796 4.051968 3.360150 4.634529 5.576430 16 C 3.723520 2.661621 3.452050 2.822392 3.865086 17 C 2.657435 3.726421 3.922360 3.182619 4.257233 18 H 4.466817 2.619054 4.117696 2.773668 3.751722 19 H 2.614384 4.467418 4.860744 3.442412 4.494094 20 C 4.484354 3.001587 3.131453 3.941434 4.867118 21 O 5.614236 3.112185 3.403020 4.614525 5.412069 22 C 2.994139 4.489436 3.935601 4.368151 5.376761 23 O 3.103601 5.619084 4.768884 5.315671 6.288258 11 12 13 14 15 11 H 0.000000 12 C 2.204948 0.000000 13 H 2.906747 1.098045 0.000000 14 H 2.350481 1.095129 1.748139 0.000000 15 O 4.954367 4.635936 5.571507 4.968901 0.000000 16 C 2.796870 3.188587 4.260077 3.349371 2.321657 17 C 3.327843 2.826058 3.868608 2.813970 2.321664 18 H 2.346753 3.452243 4.502910 3.455954 3.312263 19 H 3.430120 2.775753 3.758723 2.361478 3.312760 20 C 4.074765 4.371917 5.374256 4.702119 1.400140 21 O 4.678872 5.319835 6.284809 5.707983 2.275295 22 C 4.683337 3.942435 4.865295 4.087187 1.399946 23 O 5.688383 4.613740 5.409484 4.686660 2.275235 16 17 18 19 20 16 C 0.000000 17 C 1.393793 0.000000 18 H 1.081605 2.216421 0.000000 19 H 2.216779 1.081592 2.685811 0.000000 20 C 1.479362 2.317664 2.226871 3.330970 0.000000 21 O 2.440309 3.493729 2.823923 4.474808 1.201733 22 C 2.317700 1.479533 3.330399 2.227388 2.283614 23 O 3.493734 2.440371 4.474084 2.824193 3.418488 21 22 23 21 O 0.000000 22 C 3.418400 0.000000 23 O 4.484815 1.201742 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928345 -0.700348 1.459931 2 6 0 1.308541 -1.364939 0.298450 3 6 0 1.312914 1.366130 0.297261 4 6 0 0.932091 0.702900 1.459463 5 1 0 0.417403 -1.238493 2.253774 6 1 0 1.154818 -2.439428 0.231389 7 1 0 1.161618 2.441012 0.230996 8 1 0 0.425430 1.244107 2.253989 9 6 0 2.398203 0.777750 -0.581104 10 1 0 3.358601 1.144700 -0.195610 11 1 0 2.320180 1.168657 -1.601115 12 6 0 2.401063 -0.780462 -0.573403 13 1 0 3.357484 -1.139461 -0.170811 14 1 0 2.338226 -1.181730 -1.590429 15 8 0 -2.068739 -0.000650 0.377741 16 6 0 -0.382560 0.697483 -1.057355 17 6 0 -0.381901 -0.696309 -1.057794 18 1 0 -0.007855 1.343625 -1.839637 19 1 0 -0.004641 -1.342184 -1.839050 20 6 0 -1.508504 1.141655 -0.206783 21 8 0 -1.936807 2.241969 0.016881 22 6 0 -1.507672 -1.141959 -0.207467 23 8 0 -1.935003 -2.242845 0.015290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244145 0.8480047 0.6467614 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4192573439 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000124 -0.000075 -0.000378 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683391653 A.U. after 8 cycles NFock= 8 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 -0.000014574 -0.000144140 0.000049548 2 6 -0.000096188 0.000152029 0.000154641 3 6 0.000029610 0.000128879 0.000106088 4 6 -0.000024468 -0.000065459 0.000056945 5 1 -0.000020896 -0.000018312 0.000036054 6 1 0.000066364 0.000046526 0.000016983 7 1 -0.000022086 -0.000013139 -0.000019774 8 1 -0.000011134 0.000001767 -0.000001970 9 6 0.000040822 0.000038498 -0.000126785 10 1 0.000026448 0.000033909 0.000011204 11 1 -0.000003576 -0.000017010 -0.000000089 12 6 0.000093840 -0.000025863 -0.000048240 13 1 -0.000053924 -0.000016713 -0.000039993 14 1 0.000059748 0.000039186 -0.000087378 15 8 0.000005169 0.000008199 -0.000003057 16 6 -0.000042061 -0.000008487 -0.000232960 17 6 0.000020287 -0.000082789 0.000086906 18 1 0.000006345 -0.000083523 0.000109282 19 1 -0.000057176 -0.000018430 -0.000041913 20 6 0.000006096 0.000006586 0.000013227 21 8 0.000013674 0.000002749 -0.000011488 22 6 -0.000024862 0.000024637 -0.000019192 23 8 0.000002540 0.000010901 -0.000008038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232960 RMS 0.000063160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156400 RMS 0.000041514 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 31 32 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 --- -0.02885 0.00167 0.00318 0.01114 0.01155 Eigenvalues --- 0.01280 0.01539 0.01629 0.01731 0.01949 Eigenvalues --- 0.02231 0.02515 0.02773 0.03069 0.03211 Eigenvalues --- 0.03612 0.03943 0.04257 0.04469 0.04563 Eigenvalues --- 0.04658 0.05032 0.05634 0.06304 0.08110 Eigenvalues --- 0.08294 0.08607 0.09064 0.09357 0.11106 Eigenvalues --- 0.11338 0.11532 0.11840 0.13423 0.13753 Eigenvalues --- 0.15055 0.17514 0.19096 0.21505 0.23636 Eigenvalues --- 0.24821 0.25144 0.26061 0.27763 0.28294 Eigenvalues --- 0.29217 0.30139 0.31485 0.31750 0.32608 Eigenvalues --- 0.32923 0.33146 0.34082 0.35852 0.35876 Eigenvalues --- 0.35998 0.36502 0.46016 0.48303 0.51698 Eigenvalues --- 0.53619 0.93156 0.941811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R2 D79 D39 1 0.56056 0.46850 0.17242 -0.15347 -0.14214 D37 D33 D76 D38 D74 1 -0.13889 0.13646 0.13413 -0.13310 -0.12804 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05063 -0.06962 -0.00002 -0.02885 2 R2 -0.03880 0.17242 0.00005 0.00167 3 R3 -0.00023 -0.00073 -0.00001 0.00318 4 R4 0.00199 0.00014 -0.00006 0.01114 5 R5 0.02270 -0.01280 -0.00002 0.01155 6 R6 -0.38928 0.46850 -0.00002 0.01280 7 R7 0.05809 -0.06734 -0.00001 0.01539 8 R8 0.00236 -0.00007 0.00000 0.01629 9 R9 0.01671 -0.00266 0.00001 0.01731 10 R10 -0.47407 0.56056 0.00000 0.01949 11 R11 -0.00023 0.00175 -0.00001 0.02231 12 R12 -0.05276 0.10688 0.00004 0.02515 13 R13 -0.00179 0.00000 0.00003 0.02773 14 R14 0.00063 -0.00014 0.00001 0.03069 15 R15 0.00170 0.02356 -0.00001 0.03211 16 R16 -0.00181 0.00056 0.00000 0.03612 17 R17 0.00063 0.00321 -0.00002 0.03943 18 R18 0.00438 0.00594 0.00000 0.04257 19 R19 0.00368 -0.00080 0.00001 0.04469 20 R20 0.06404 -0.09606 0.00000 0.04563 21 R21 0.00879 -0.00036 0.00001 0.04658 22 R22 0.01703 -0.01182 -0.00003 0.05032 23 R23 0.00661 -0.00754 -0.00001 0.05634 24 R24 0.01456 -0.00293 0.00004 0.06304 25 R25 -0.00180 0.00107 -0.00002 0.08110 26 R26 -0.00181 0.00155 -0.00001 0.08294 27 A1 -0.01388 -0.00176 0.00001 0.08607 28 A2 0.00601 0.01735 -0.00001 0.09064 29 A3 0.02045 -0.01362 -0.00002 0.09357 30 A4 -0.00572 0.04423 0.00001 0.11106 31 A5 -0.04064 0.03449 0.00000 0.11338 32 A6 0.02586 -0.08357 0.00000 0.11532 33 A7 -0.01295 -0.02283 -0.00001 0.11840 34 A8 0.07705 -0.05366 -0.00002 0.13423 35 A9 0.03385 0.00845 -0.00004 0.13753 36 A10 -0.00519 0.00448 0.00001 0.15055 37 A11 -0.04039 0.03013 0.00007 0.17514 38 A12 0.05382 -0.11357 0.00002 0.19096 39 A13 -0.01089 0.02843 0.00003 0.21505 40 A14 0.02720 -0.00725 0.00000 0.23636 41 A15 0.04971 -0.02312 -0.00004 0.24821 42 A16 -0.00653 0.02287 0.00001 0.25144 43 A17 0.01489 -0.01563 -0.00009 0.26061 44 A18 0.00428 -0.00262 -0.00009 0.27763 45 A19 -0.05523 0.08001 0.00007 0.28294 46 A20 0.00732 -0.00806 -0.00003 0.29217 47 A21 -0.00380 -0.00495 0.00000 0.30139 48 A22 -0.01285 0.02282 0.00000 0.31485 49 A23 0.00611 0.00099 -0.00002 0.31750 50 A24 0.00626 -0.00934 0.00008 0.32608 51 A25 -0.00124 -0.00325 0.00000 0.32923 52 A26 -0.00647 0.02941 0.00002 0.33146 53 A27 0.00610 -0.01799 -0.00004 0.34082 54 A28 -0.00644 -0.00375 -0.00001 0.35852 55 A29 0.00390 -0.00643 0.00000 0.35876 56 A30 -0.00259 -0.00029 -0.00003 0.35998 57 A31 0.00695 -0.00403 -0.00004 0.36502 58 A32 0.01580 -0.00998 -0.00006 0.46016 59 A33 0.00490 0.00428 0.00021 0.48303 60 A34 0.09426 -0.04472 -0.00029 0.51698 61 A35 0.04387 -0.04205 -0.00031 0.53619 62 A36 -0.04223 0.00162 0.00001 0.93156 63 A37 -0.01217 0.01691 0.00002 0.94181 64 A38 -0.01582 0.02150 0.000001000.00000 65 A39 0.03328 -0.01682 0.000001000.00000 66 A40 0.06967 -0.06389 0.000001000.00000 67 A41 0.04803 -0.06635 0.000001000.00000 68 A42 -0.04456 0.01277 0.000001000.00000 69 A43 -0.00388 0.01662 0.000001000.00000 70 A44 -0.02459 0.04167 0.000001000.00000 71 A45 -0.01998 0.04738 0.000001000.00000 72 A46 0.00612 -0.00639 0.000001000.00000 73 A47 0.00077 0.00224 0.000001000.00000 74 A48 -0.00686 0.00412 0.000001000.00000 75 A49 0.00219 -0.00644 0.000001000.00000 76 A50 0.00266 0.00327 0.000001000.00000 77 A51 -0.00486 0.00337 0.000001000.00000 78 D1 -0.04103 0.01058 0.000001000.00000 79 D2 0.10928 -0.12227 0.000001000.00000 80 D3 0.06443 -0.09074 0.000001000.00000 81 D4 0.01724 0.01717 0.000001000.00000 82 D5 0.16755 -0.11567 0.000001000.00000 83 D6 0.12270 -0.08415 0.000001000.00000 84 D7 -0.00340 0.00282 0.000001000.00000 85 D8 0.05253 0.02273 0.000001000.00000 86 D9 -0.05934 -0.00837 0.000001000.00000 87 D10 -0.00341 0.01154 0.000001000.00000 88 D11 0.11759 -0.10773 0.000001000.00000 89 D12 -0.03538 0.03499 0.000001000.00000 90 D13 -0.10179 0.09192 0.000001000.00000 91 D14 -0.09678 0.08957 0.000001000.00000 92 D15 -0.08845 0.07297 0.000001000.00000 93 D16 0.04296 -0.05405 0.000001000.00000 94 D17 0.04797 -0.05640 0.000001000.00000 95 D18 0.05630 -0.07300 0.000001000.00000 96 D19 -0.05987 0.00662 0.000001000.00000 97 D20 -0.05486 0.00427 0.000001000.00000 98 D21 -0.04653 -0.01233 0.000001000.00000 99 D22 0.00015 0.04463 0.000001000.00000 100 D23 -0.01238 0.02925 0.000001000.00000 101 D24 -0.02287 0.05656 0.000001000.00000 102 D25 0.02237 0.05351 0.000001000.00000 103 D26 0.00985 0.03813 0.000001000.00000 104 D27 -0.00065 0.06544 0.000001000.00000 105 D28 0.02936 0.02278 0.000001000.00000 106 D29 0.01683 0.00741 0.000001000.00000 107 D30 0.00634 0.03471 0.000001000.00000 108 D31 0.03688 -0.02894 0.000001000.00000 109 D32 -0.02080 -0.04700 0.000001000.00000 110 D33 -0.10763 0.13646 0.000001000.00000 111 D34 -0.16531 0.11841 0.000001000.00000 112 D35 -0.02681 0.04808 0.000001000.00000 113 D36 -0.08448 0.03003 0.000001000.00000 114 D37 0.09741 -0.13889 0.000001000.00000 115 D38 0.08807 -0.13310 0.000001000.00000 116 D39 0.10232 -0.14214 0.000001000.00000 117 D40 -0.04221 0.01687 0.000001000.00000 118 D41 -0.05155 0.02266 0.000001000.00000 119 D42 -0.03729 0.01362 0.000001000.00000 120 D43 0.01289 0.00162 0.000001000.00000 121 D44 0.00355 0.00741 0.000001000.00000 122 D45 0.01780 -0.00162 0.000001000.00000 123 D46 0.03005 -0.03013 0.000001000.00000 124 D47 0.03732 -0.01540 0.000001000.00000 125 D48 0.03504 -0.02684 0.000001000.00000 126 D49 0.01334 -0.00183 0.000001000.00000 127 D50 0.02060 0.01290 0.000001000.00000 128 D51 0.01833 0.00145 0.000001000.00000 129 D52 0.00948 -0.02488 0.000001000.00000 130 D53 0.01675 -0.01015 0.000001000.00000 131 D54 0.01447 -0.02159 0.000001000.00000 132 D55 0.20347 -0.04320 0.000001000.00000 133 D56 -0.00268 0.02701 0.000001000.00000 134 D57 -0.00887 0.03537 0.000001000.00000 135 D58 -0.01821 0.04434 0.000001000.00000 136 D59 0.00259 0.02505 0.000001000.00000 137 D60 -0.00360 0.03340 0.000001000.00000 138 D61 -0.01294 0.04237 0.000001000.00000 139 D62 0.01313 0.01870 0.000001000.00000 140 D63 0.00694 0.02705 0.000001000.00000 141 D64 -0.00240 0.03602 0.000001000.00000 142 D65 0.04322 0.04884 0.000001000.00000 143 D66 0.04005 0.05217 0.000001000.00000 144 D67 -0.04186 -0.06969 0.000001000.00000 145 D68 -0.04253 -0.04662 0.000001000.00000 146 D69 -0.01652 0.00203 0.000001000.00000 147 D70 -0.11589 0.09544 0.000001000.00000 148 D71 0.04922 -0.07255 0.000001000.00000 149 D72 0.09314 -0.05346 0.000001000.00000 150 D73 -0.00623 0.03994 0.000001000.00000 151 D74 0.15888 -0.12804 0.000001000.00000 152 D75 -0.06286 0.04073 0.000001000.00000 153 D76 -0.16222 0.13413 0.000001000.00000 154 D77 0.00288 -0.03385 0.000001000.00000 155 D78 0.06876 -0.05081 0.000001000.00000 156 D79 0.24257 -0.15347 0.000001000.00000 157 D80 -0.04842 0.00078 0.000001000.00000 158 D81 -0.04480 -0.00297 0.000001000.00000 159 D82 -0.02927 -0.00645 0.000001000.00000 160 D83 -0.02566 -0.01021 0.000001000.00000 161 D84 -0.18161 0.07394 0.000001000.00000 162 D85 -0.17799 0.07018 0.000001000.00000 163 D86 0.07822 0.02291 0.000001000.00000 164 D87 0.07892 -0.00297 0.000001000.00000 165 D88 0.02458 0.06250 0.000001000.00000 166 D89 0.02528 0.03662 0.000001000.00000 167 D90 0.18359 -0.08346 0.000001000.00000 168 D91 0.18430 -0.10934 0.000001000.00000 RFO step: Lambda0=1.658146386D-08 Lambda=-2.85465231D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00267183 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62887 0.00000 0.00000 -0.00050 -0.00050 2.62837 R2 2.65177 0.00000 0.00000 -0.00015 -0.00015 2.65162 R3 2.05351 -0.00001 0.00000 0.00001 0.00001 2.05352 R4 2.05508 -0.00003 0.00000 -0.00007 -0.00007 2.05501 R5 2.86301 -0.00009 0.00000 -0.00037 -0.00037 2.86264 R6 4.28600 0.00004 0.00000 0.01079 0.01079 4.29679 R7 2.62911 -0.00006 0.00000 0.00028 0.00028 2.62939 R8 2.05507 0.00000 0.00000 0.00005 0.00005 2.05512 R9 2.86315 -0.00011 0.00000 0.00010 0.00010 2.86325 R10 4.29126 0.00004 0.00000 -0.01007 -0.01008 4.28119 R11 2.05353 -0.00001 0.00000 0.00001 0.00001 2.05354 R12 8.44106 0.00004 0.00000 0.01112 0.01112 8.45218 R13 2.07494 0.00000 0.00000 -0.00003 -0.00003 2.07490 R14 2.06950 0.00001 0.00000 0.00004 0.00004 2.06954 R15 2.94463 -0.00005 0.00000 -0.00020 -0.00020 2.94444 R16 2.07500 -0.00001 0.00000 0.00004 0.00004 2.07504 R17 2.06949 0.00000 0.00000 -0.00008 -0.00008 2.06942 R18 2.64588 -0.00001 0.00000 -0.00075 -0.00075 2.64513 R19 2.64552 -0.00001 0.00000 0.00092 0.00092 2.64644 R20 2.63389 0.00002 0.00000 0.00009 0.00009 2.63398 R21 2.04394 0.00000 0.00000 0.00027 0.00027 2.04421 R22 2.79559 0.00002 0.00000 0.00107 0.00107 2.79666 R23 2.04391 0.00007 0.00000 0.00021 0.00021 2.04412 R24 2.79591 0.00002 0.00000 -0.00101 -0.00101 2.79491 R25 2.27095 0.00001 0.00000 -0.00004 -0.00004 2.27090 R26 2.27096 0.00001 0.00000 0.00001 0.00001 2.27097 A1 2.06772 0.00002 0.00000 0.00106 0.00106 2.06878 A2 2.09653 -0.00001 0.00000 -0.00045 -0.00045 2.09608 A3 2.09061 -0.00001 0.00000 -0.00029 -0.00029 2.09032 A4 2.07701 -0.00001 0.00000 0.00052 0.00052 2.07753 A5 2.08661 -0.00003 0.00000 -0.00003 -0.00004 2.08657 A6 1.72615 0.00012 0.00000 -0.00095 -0.00095 1.72519 A7 2.03489 0.00006 0.00000 0.00117 0.00117 2.03606 A8 1.72040 0.00000 0.00000 0.00061 0.00061 1.72101 A9 1.65050 -0.00016 0.00000 -0.00350 -0.00350 1.64701 A10 2.07602 0.00001 0.00000 -0.00052 -0.00052 2.07549 A11 2.08890 0.00001 0.00000 -0.00020 -0.00021 2.08869 A12 1.72498 0.00014 0.00000 0.00273 0.00273 1.72771 A13 2.03551 -0.00001 0.00000 -0.00067 -0.00067 2.03484 A14 1.72219 -0.00001 0.00000 0.00004 0.00004 1.72223 A15 1.64551 -0.00015 0.00000 0.00042 0.00042 1.64592 A16 2.06885 -0.00002 0.00000 -0.00065 -0.00064 2.06821 A17 2.09041 0.00000 0.00000 0.00017 0.00017 2.09058 A18 2.09552 0.00001 0.00000 0.00031 0.00031 2.09583 A19 0.68975 -0.00001 0.00000 -0.00015 -0.00015 0.68959 A20 1.86839 -0.00001 0.00000 -0.00026 -0.00026 1.86813 A21 1.92870 -0.00002 0.00000 0.00024 0.00023 1.92894 A22 1.96794 0.00002 0.00000 0.00013 0.00013 1.96807 A23 1.84422 0.00001 0.00000 0.00021 0.00021 1.84443 A24 1.90800 -0.00002 0.00000 0.00011 0.00011 1.90812 A25 1.94086 0.00002 0.00000 -0.00043 -0.00043 1.94044 A26 1.96850 0.00002 0.00000 0.00025 0.00025 1.96875 A27 1.86606 0.00001 0.00000 0.00048 0.00048 1.86654 A28 1.93017 -0.00005 0.00000 -0.00072 -0.00072 1.92945 A29 1.90747 -0.00002 0.00000 -0.00004 -0.00004 1.90743 A30 1.94090 0.00002 0.00000 0.00008 0.00007 1.94097 A31 1.84489 0.00001 0.00000 -0.00003 -0.00003 1.84486 A32 1.90736 0.00000 0.00000 -0.00008 -0.00008 1.90728 A33 1.86950 -0.00002 0.00000 0.00127 0.00127 1.87077 A34 1.56768 -0.00002 0.00000 0.00044 0.00045 1.56813 A35 1.70810 0.00003 0.00000 0.00294 0.00294 1.71104 A36 2.21055 0.00001 0.00000 -0.00049 -0.00049 2.21006 A37 1.87631 -0.00001 0.00000 -0.00098 -0.00099 1.87533 A38 2.09457 0.00000 0.00000 -0.00065 -0.00065 2.09392 A39 1.87022 0.00001 0.00000 -0.00118 -0.00118 1.86904 A40 1.56671 -0.00002 0.00000 -0.00110 -0.00110 1.56561 A41 1.70585 0.00003 0.00000 -0.00226 -0.00226 1.70359 A42 2.21123 0.00002 0.00000 0.00067 0.00067 2.21190 A43 1.87619 -0.00001 0.00000 0.00095 0.00095 1.87714 A44 2.09517 -0.00002 0.00000 0.00048 0.00048 2.09565 A45 0.72106 0.00000 0.00000 -0.00213 -0.00213 0.71892 A46 1.87508 0.00001 0.00000 0.00024 0.00024 1.87532 A47 2.12550 -0.00001 0.00000 0.00044 0.00044 2.12594 A48 2.28257 0.00000 0.00000 -0.00067 -0.00067 2.28190 A49 1.87511 0.00001 0.00000 -0.00032 -0.00032 1.87479 A50 2.12567 -0.00001 0.00000 -0.00036 -0.00036 2.12531 A51 2.28238 -0.00001 0.00000 0.00067 0.00067 2.28305 D1 -2.96791 0.00002 0.00000 0.00179 0.00179 -2.96612 D2 0.61847 -0.00003 0.00000 -0.00263 -0.00263 0.61584 D3 -1.13479 0.00009 0.00000 0.00208 0.00208 -1.13271 D4 -0.08024 0.00001 0.00000 0.00316 0.00316 -0.07708 D5 -2.77705 -0.00004 0.00000 -0.00125 -0.00125 -2.77830 D6 1.75288 0.00008 0.00000 0.00346 0.00346 1.75634 D7 0.00234 -0.00001 0.00000 0.00293 0.00293 0.00527 D8 2.89040 -0.00001 0.00000 0.00226 0.00226 2.89266 D9 -2.88621 0.00000 0.00000 0.00159 0.00159 -2.88462 D10 0.00185 -0.00001 0.00000 0.00091 0.00091 0.00276 D11 2.10925 0.00010 0.00000 -0.00372 -0.00372 2.10553 D12 -1.46419 0.00013 0.00000 0.00027 0.00027 -1.46392 D13 -0.59287 0.00003 0.00000 0.00085 0.00085 -0.59202 D14 1.50417 0.00003 0.00000 0.00126 0.00126 1.50543 D15 -2.77863 0.00003 0.00000 0.00112 0.00112 -2.77751 D16 2.98306 0.00000 0.00000 -0.00331 -0.00331 2.97975 D17 -1.20308 -0.00001 0.00000 -0.00290 -0.00290 -1.20598 D18 0.79730 -0.00001 0.00000 -0.00304 -0.00304 0.79427 D19 1.20357 0.00007 0.00000 -0.00237 -0.00237 1.20119 D20 -2.98258 0.00007 0.00000 -0.00196 -0.00196 -2.98454 D21 -0.98219 0.00006 0.00000 -0.00210 -0.00210 -0.98429 D22 0.98264 -0.00008 0.00000 -0.00420 -0.00420 0.97844 D23 -3.05576 -0.00006 0.00000 -0.00420 -0.00419 -3.05995 D24 -0.95590 -0.00008 0.00000 -0.00405 -0.00405 -0.95995 D25 3.10020 -0.00005 0.00000 -0.00374 -0.00374 3.09646 D26 -0.93819 -0.00003 0.00000 -0.00374 -0.00374 -0.94193 D27 1.16166 -0.00006 0.00000 -0.00359 -0.00359 1.15807 D28 -1.12725 -0.00003 0.00000 -0.00318 -0.00318 -1.13043 D29 1.11754 -0.00001 0.00000 -0.00318 -0.00318 1.11436 D30 -3.06579 -0.00003 0.00000 -0.00303 -0.00303 -3.06882 D31 2.96519 0.00001 0.00000 0.00215 0.00215 2.96734 D32 0.07789 0.00003 0.00000 0.00285 0.00285 0.08074 D33 -0.61627 0.00002 0.00000 -0.00151 -0.00151 -0.61778 D34 2.77961 0.00003 0.00000 -0.00081 -0.00081 2.77880 D35 1.13098 -0.00007 0.00000 0.00058 0.00058 1.13157 D36 -1.75631 -0.00006 0.00000 0.00128 0.00128 -1.75503 D37 -1.52291 0.00002 0.00000 -0.00028 -0.00028 -1.52320 D38 2.76015 0.00002 0.00000 -0.00052 -0.00052 2.75963 D39 0.57600 0.00000 0.00000 -0.00023 -0.00023 0.57577 D40 1.18873 0.00003 0.00000 -0.00384 -0.00383 1.18490 D41 -0.81139 0.00003 0.00000 -0.00407 -0.00407 -0.81546 D42 -2.99554 0.00001 0.00000 -0.00378 -0.00378 -2.99933 D43 2.96773 -0.00006 0.00000 -0.00368 -0.00369 2.96404 D44 0.96760 -0.00006 0.00000 -0.00392 -0.00392 0.96369 D45 -1.21655 -0.00008 0.00000 -0.00363 -0.00364 -1.22018 D46 -0.98576 0.00004 0.00000 -0.00285 -0.00286 -0.98862 D47 3.05315 0.00004 0.00000 -0.00281 -0.00281 3.05034 D48 0.95358 0.00004 0.00000 -0.00245 -0.00245 0.95113 D49 -3.10246 0.00000 0.00000 -0.00306 -0.00307 -3.10553 D50 0.93646 0.00000 0.00000 -0.00302 -0.00302 0.93343 D51 -1.16312 -0.00001 0.00000 -0.00266 -0.00266 -1.16578 D52 1.12512 0.00004 0.00000 -0.00248 -0.00248 1.12264 D53 -1.11915 0.00004 0.00000 -0.00243 -0.00244 -1.12158 D54 3.06447 0.00004 0.00000 -0.00208 -0.00208 3.06239 D55 -1.60700 -0.00011 0.00000 -0.00284 -0.00284 -1.60984 D56 0.01108 0.00000 0.00000 0.00064 0.00064 0.01171 D57 -2.06200 -0.00001 0.00000 -0.00009 -0.00009 -2.06209 D58 2.19100 -0.00003 0.00000 -0.00007 -0.00007 2.19093 D59 2.08708 -0.00002 0.00000 0.00048 0.00048 2.08756 D60 0.01401 -0.00003 0.00000 -0.00026 -0.00026 0.01375 D61 -2.01618 -0.00005 0.00000 -0.00023 -0.00023 -2.01641 D62 -2.16644 -0.00001 0.00000 0.00056 0.00056 -2.16589 D63 2.04366 -0.00002 0.00000 -0.00017 -0.00017 2.04349 D64 0.01348 -0.00004 0.00000 -0.00015 -0.00015 0.01333 D65 -0.15952 0.00001 0.00000 -0.00191 -0.00191 -0.16142 D66 2.98992 0.00000 0.00000 -0.00239 -0.00239 2.98753 D67 0.15957 0.00000 0.00000 0.00022 0.00022 0.15979 D68 -2.98985 0.00001 0.00000 0.00023 0.00023 -2.98962 D69 0.00237 0.00000 0.00000 0.00336 0.00335 0.00572 D70 -1.79509 0.00000 0.00000 0.00549 0.00549 -1.78960 D71 1.82076 0.00003 0.00000 0.00072 0.00072 1.82148 D72 1.80019 -0.00004 0.00000 0.00477 0.00477 1.80496 D73 0.00274 -0.00003 0.00000 0.00690 0.00690 0.00964 D74 -2.66460 0.00000 0.00000 0.00214 0.00214 -2.66247 D75 -1.81830 -0.00003 0.00000 -0.00006 -0.00006 -1.81836 D76 2.66743 -0.00002 0.00000 0.00207 0.00207 2.66950 D77 0.00009 0.00001 0.00000 -0.00269 -0.00269 -0.00261 D78 -0.71910 -0.00001 0.00000 -0.00309 -0.00309 -0.72218 D79 2.95251 -0.00002 0.00000 0.00235 0.00235 2.95487 D80 -1.83733 0.00000 0.00000 0.00067 0.00067 -1.83666 D81 1.29546 0.00001 0.00000 0.00122 0.00122 1.29668 D82 0.09647 -0.00001 0.00000 0.00292 0.00292 0.09939 D83 -3.05393 0.00000 0.00000 0.00347 0.00347 -3.05046 D84 2.79880 0.00000 0.00000 -0.00146 -0.00146 2.79734 D85 -0.35159 0.00001 0.00000 -0.00092 -0.00092 -0.35250 D86 1.83704 0.00001 0.00000 -0.00027 -0.00027 1.83677 D87 -1.29577 0.00000 0.00000 -0.00027 -0.00027 -1.29604 D88 -0.09662 -0.00001 0.00000 0.00163 0.00164 -0.09499 D89 3.05375 -0.00002 0.00000 0.00163 0.00163 3.05539 D90 -2.80145 0.00001 0.00000 -0.00280 -0.00280 -2.80425 D91 0.34893 0.00000 0.00000 -0.00281 -0.00281 0.34612 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.011189 0.001800 NO RMS Displacement 0.002673 0.001200 NO Predicted change in Energy=-1.418515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289176 1.613501 0.295739 2 6 0 -0.988941 1.408090 -0.212939 3 6 0 0.784777 -0.668438 -0.265721 4 6 0 1.199613 0.546060 0.271803 5 1 0 0.646139 2.622984 0.481167 6 1 0 -1.645527 2.263769 -0.351806 7 1 0 1.524328 -1.446652 -0.439373 8 1 0 2.256395 0.734087 0.441351 9 6 0 -0.646956 -1.124688 -0.071543 10 1 0 -0.685277 -1.666621 0.882619 11 1 0 -0.924278 -1.855684 -0.838420 12 6 0 -1.657371 0.060756 -0.032240 13 1 0 -2.156433 0.079683 0.945677 14 1 0 -2.455524 -0.074362 -0.769744 15 8 0 1.675596 1.953312 -2.639402 16 6 0 0.465601 -0.015355 -2.411444 17 6 0 -0.444077 1.040489 -2.389632 18 1 0 0.258475 -1.040041 -2.689465 19 1 0 -1.495583 0.993746 -2.639092 20 6 0 1.807351 0.559866 -2.654371 21 8 0 2.869021 0.025929 -2.832896 22 6 0 0.316209 2.288984 -2.614726 23 8 0 -0.058266 3.422494 -2.752999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390874 0.000000 3 C 2.401687 2.731452 0.000000 4 C 1.403174 2.401633 1.391411 0.000000 5 H 1.086675 2.152031 3.377946 2.159579 0.000000 6 H 2.141318 1.087464 3.809413 3.381455 2.464673 7 H 3.380906 3.810163 1.087523 2.140587 4.263866 8 H 2.159750 3.378548 2.152368 1.086687 2.482427 9 C 2.917005 2.559670 1.515166 2.513783 4.002828 10 H 3.471770 3.278155 2.115683 2.970162 4.509384 11 H 3.846301 3.323797 2.158334 3.392916 4.926052 12 C 2.511500 1.514846 2.559361 2.913816 3.483498 13 H 2.959058 2.114260 3.267704 3.454658 3.812947 14 H 3.393746 2.158369 3.332644 3.850944 4.296599 15 O 3.263845 3.644825 3.647121 3.268337 3.353534 16 C 3.164354 2.995883 2.265506 2.837917 3.919263 17 C 2.842045 2.273764 2.990236 3.166925 3.454613 18 H 3.994204 3.698996 2.507911 3.488634 4.860138 19 H 3.490372 2.512884 3.687247 3.992219 4.120364 20 C 3.481113 3.807798 2.874027 2.988649 3.928927 21 O 4.354806 4.863992 3.378846 3.563230 4.761188 22 C 2.987945 2.871929 3.805749 3.485719 3.131288 23 O 3.562019 3.372816 4.861378 4.359537 3.405177 6 7 8 9 10 6 H 0.000000 7 H 4.880868 0.000000 8 H 4.265446 2.463173 0.000000 9 C 3.543633 2.225630 3.485334 0.000000 10 H 4.230112 2.584260 3.822506 1.097991 0.000000 11 H 4.210331 2.514401 4.296674 1.095154 1.747810 12 C 2.226101 3.544185 3.999404 1.558128 2.183063 13 H 2.591278 4.218538 4.489504 2.182606 2.284262 14 H 2.509507 4.222741 4.931787 2.204900 2.898165 15 O 4.044668 4.052501 3.363759 4.632734 5.575147 16 C 3.727382 2.656798 3.450659 2.818428 3.860317 17 C 2.663199 3.723439 3.924398 3.178473 4.253733 18 H 4.472699 2.613547 4.115972 2.771369 3.747407 19 H 2.620519 4.462529 4.861470 3.435147 4.487382 20 C 4.486364 3.002071 3.132968 3.941109 4.866285 21 O 5.616483 3.115389 3.405509 4.616392 5.413207 22 C 2.994971 4.488507 3.939751 4.364473 5.374124 23 O 3.102865 5.618367 4.773789 5.311650 6.285694 11 12 13 14 15 11 H 0.000000 12 C 2.204562 0.000000 13 H 2.906347 1.098063 0.000000 14 H 2.350008 1.095087 1.748100 0.000000 15 O 4.950892 4.635486 5.572049 4.967216 0.000000 16 C 2.791591 3.189579 4.260793 3.351363 2.322003 17 C 3.320342 2.826527 3.870349 2.812979 2.321345 18 H 2.343192 3.455875 4.505533 3.461742 3.312234 19 H 3.418781 2.773504 3.758032 2.357288 3.313177 20 C 4.073617 4.373669 5.376105 4.703846 1.399741 21 O 4.680547 5.322886 6.287742 5.711167 2.275195 22 C 4.676788 3.940717 4.865331 4.083120 1.400434 23 O 5.681087 4.610959 5.408965 4.680614 2.275451 16 17 18 19 20 16 C 0.000000 17 C 1.393842 0.000000 18 H 1.081748 2.216322 0.000000 19 H 2.217285 1.081702 2.686177 0.000000 20 C 1.479927 2.317329 2.227094 3.331345 0.000000 21 O 2.440441 3.493198 2.823440 4.474818 1.201709 22 C 2.318107 1.479001 3.330364 2.227291 2.283621 23 O 3.494267 2.440253 4.474212 2.824477 3.418318 21 22 23 21 O 0.000000 22 C 3.418460 0.000000 23 O 4.484646 1.201747 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931894 -0.696405 1.461840 2 6 0 1.313109 -1.363454 0.302421 3 6 0 1.309082 1.367981 0.293876 4 6 0 0.932837 0.706766 1.458890 5 1 0 0.423015 -1.233890 2.257462 6 1 0 1.159857 -2.438086 0.237167 7 1 0 1.157303 2.442771 0.226813 8 1 0 0.426950 1.248530 2.253534 9 6 0 2.394280 0.780208 -0.585100 10 1 0 3.354234 1.151492 -0.202712 11 1 0 2.312824 1.167353 -1.606298 12 6 0 2.402131 -0.777851 -0.572712 13 1 0 3.360649 -1.132544 -0.171242 14 1 0 2.338259 -1.182448 -1.588310 15 8 0 -2.068456 -0.005532 0.378659 16 6 0 -0.383466 0.698969 -1.055281 17 6 0 -0.381058 -0.694867 -1.058751 18 1 0 -0.011980 1.346939 -1.837784 19 1 0 -0.000333 -1.339212 -1.839743 20 6 0 -1.512034 1.138654 -0.204872 21 8 0 -1.944311 2.237500 0.018236 22 6 0 -1.504523 -1.144952 -0.208638 23 8 0 -1.929020 -2.247117 0.013240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241222 0.8478431 0.6467528 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3822806283 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000174 -0.000239 -0.001081 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683392309 A.U. after 9 cycles NFock= 9 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 -0.000033799 0.000142457 0.000075138 2 6 0.000101682 -0.000069240 0.000095727 3 6 0.000138375 -0.000015675 0.000137125 4 6 -0.000094733 -0.000128786 -0.000048243 5 1 -0.000002878 -0.000004494 0.000039553 6 1 0.000042114 0.000023605 0.000027690 7 1 -0.000021739 -0.000013391 -0.000048510 8 1 -0.000023553 -0.000004732 -0.000013991 9 6 0.000009180 0.000023329 -0.000051922 10 1 -0.000007904 0.000035934 0.000005250 11 1 0.000032130 -0.000040024 0.000033812 12 6 -0.000069116 0.000013058 -0.000047570 13 1 -0.000052805 0.000005991 -0.000028112 14 1 0.000015971 -0.000024628 -0.000051920 15 8 -0.000010249 0.000012600 -0.000037300 16 6 0.000009551 0.000196723 -0.000348868 17 6 -0.000181152 -0.000109445 0.000110776 18 1 0.000014289 -0.000001727 0.000122199 19 1 0.000057720 -0.000013118 -0.000026443 20 6 -0.000071452 -0.000053665 0.000009248 21 8 0.000040614 0.000004154 0.000056386 22 6 0.000109694 0.000032757 0.000021957 23 8 -0.000001938 -0.000011683 -0.000031982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348868 RMS 0.000077556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081650 RMS 0.000028403 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 25 26 27 28 29 31 32 33 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 --- -0.02784 0.00223 0.00287 0.01156 0.01266 Eigenvalues --- 0.01467 0.01521 0.01657 0.01682 0.01932 Eigenvalues --- 0.02221 0.02369 0.02710 0.03063 0.03206 Eigenvalues --- 0.03612 0.03934 0.04251 0.04459 0.04564 Eigenvalues --- 0.04667 0.04928 0.05646 0.06229 0.08082 Eigenvalues --- 0.08286 0.08598 0.09054 0.09351 0.11099 Eigenvalues --- 0.11340 0.11537 0.11838 0.13393 0.13707 Eigenvalues --- 0.15055 0.17332 0.19084 0.21483 0.23637 Eigenvalues --- 0.24799 0.25172 0.25779 0.27753 0.28219 Eigenvalues --- 0.29183 0.30146 0.31485 0.31745 0.32535 Eigenvalues --- 0.32923 0.33134 0.34016 0.35840 0.35875 Eigenvalues --- 0.35984 0.36451 0.45868 0.47338 0.50520 Eigenvalues --- 0.53010 0.93154 0.941761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R2 D39 D79 1 0.52854 0.49034 0.17198 -0.14143 -0.14143 D37 D76 D38 D74 D33 1 -0.14119 0.13641 -0.13627 -0.13099 0.12902 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05068 -0.07127 0.00006 -0.02784 2 R2 -0.03872 0.17198 -0.00005 0.00223 3 R3 -0.00023 -0.00067 -0.00001 0.00287 4 R4 0.00193 0.00164 0.00000 0.01156 5 R5 0.02268 -0.01304 0.00000 0.01266 6 R6 -0.39133 0.49034 -0.00001 0.01467 7 R7 0.05801 -0.06470 0.00003 0.01521 8 R8 0.00235 0.00004 -0.00006 0.01657 9 R9 0.01672 0.00152 0.00002 0.01682 10 R10 -0.47173 0.52854 -0.00003 0.01932 11 R11 -0.00023 0.00233 0.00000 0.02221 12 R12 -0.05518 0.11014 -0.00001 0.02369 13 R13 -0.00178 -0.00032 -0.00003 0.02710 14 R14 0.00062 -0.00011 0.00004 0.03063 15 R15 0.00168 0.02632 -0.00001 0.03206 16 R16 -0.00181 0.00082 0.00004 0.03612 17 R17 0.00065 0.00323 -0.00002 0.03934 18 R18 0.00458 0.00483 0.00000 0.04251 19 R19 0.00340 0.00150 0.00000 0.04459 20 R20 0.06394 -0.09695 -0.00001 0.04564 21 R21 0.00880 -0.00013 -0.00002 0.04667 22 R22 0.01687 -0.01138 -0.00001 0.04928 23 R23 0.00655 -0.00812 -0.00001 0.05646 24 R24 0.01470 -0.00443 -0.00003 0.06229 25 R25 -0.00179 0.00069 -0.00002 0.08082 26 R26 -0.00181 0.00155 -0.00001 0.08286 27 A1 -0.01412 -0.00137 0.00004 0.08598 28 A2 0.00608 0.01778 0.00008 0.09054 29 A3 0.02047 -0.01273 0.00003 0.09351 30 A4 -0.00564 0.04637 0.00001 0.11099 31 A5 -0.04045 0.03607 -0.00005 0.11340 32 A6 0.02605 -0.08855 -0.00007 0.11537 33 A7 -0.01299 -0.02201 0.00002 0.11838 34 A8 0.07684 -0.05707 0.00015 0.13393 35 A9 0.03452 0.00506 0.00005 0.13707 36 A10 -0.00525 0.00042 0.00000 0.15055 37 A11 -0.04044 0.02773 0.00009 0.17332 38 A12 0.05321 -0.10646 0.00002 0.19084 39 A13 -0.01091 0.02823 -0.00006 0.21483 40 A14 0.02718 0.00068 0.00004 0.23637 41 A15 0.04960 -0.02152 -0.00004 0.24799 42 A16 -0.00634 0.02311 -0.00006 0.25172 43 A17 0.01483 -0.01459 -0.00008 0.25779 44 A18 0.00421 -0.00304 0.00001 0.27753 45 A19 -0.05524 0.08326 0.00008 0.28219 46 A20 0.00734 -0.00720 -0.00008 0.29183 47 A21 -0.00389 -0.00453 0.00000 0.30146 48 A22 -0.01277 0.02191 -0.00002 0.31485 49 A23 0.00608 0.00115 0.00000 0.31745 50 A24 0.00619 -0.00694 0.00005 0.32535 51 A25 -0.00116 -0.00592 -0.00001 0.32923 52 A26 -0.00656 0.02925 0.00003 0.33134 53 A27 0.00599 -0.01750 -0.00007 0.34016 54 A28 -0.00625 -0.00363 -0.00004 0.35840 55 A29 0.00387 -0.00603 0.00001 0.35875 56 A30 -0.00256 -0.00006 -0.00002 0.35984 57 A31 0.00696 -0.00515 -0.00003 0.36451 58 A32 0.01581 -0.01034 0.00004 0.45868 59 A33 0.00465 0.00937 0.00007 0.47338 60 A34 0.09402 -0.04615 -0.00010 0.50520 61 A35 0.04323 -0.03207 -0.00010 0.53010 62 A36 -0.04210 -0.00192 0.00002 0.93154 63 A37 -0.01218 0.01582 0.00001 0.94176 64 A38 -0.01612 0.02044 0.000001000.00000 65 A39 0.03348 -0.02053 0.000001000.00000 66 A40 0.06984 -0.07258 0.000001000.00000 67 A41 0.04837 -0.06832 0.000001000.00000 68 A42 -0.04444 0.01102 0.000001000.00000 69 A43 -0.00383 0.01824 0.000001000.00000 70 A44 -0.02435 0.04844 0.000001000.00000 71 A45 -0.01957 0.05026 0.000001000.00000 72 A46 0.00622 -0.00702 0.000001000.00000 73 A47 0.00059 0.00402 0.000001000.00000 74 A48 -0.00678 0.00301 0.000001000.00000 75 A49 0.00215 -0.00785 0.000001000.00000 76 A50 0.00280 0.00272 0.000001000.00000 77 A51 -0.00496 0.00532 0.000001000.00000 78 D1 -0.04146 0.01853 0.000001000.00000 79 D2 0.10982 -0.12747 0.000001000.00000 80 D3 0.06392 -0.08932 0.000001000.00000 81 D4 0.01646 0.03292 0.000001000.00000 82 D5 0.16775 -0.11307 0.000001000.00000 83 D6 0.12185 -0.07493 0.000001000.00000 84 D7 -0.00404 0.01292 0.000001000.00000 85 D8 0.05198 0.03648 0.000001000.00000 86 D9 -0.05965 -0.00594 0.000001000.00000 87 D10 -0.00363 0.01762 0.000001000.00000 88 D11 0.11824 -0.11504 0.000001000.00000 89 D12 -0.03566 0.04061 0.000001000.00000 90 D13 -0.10194 0.09108 0.000001000.00000 91 D14 -0.09709 0.08947 0.000001000.00000 92 D15 -0.08874 0.07189 0.000001000.00000 93 D16 0.04381 -0.06795 0.000001000.00000 94 D17 0.04866 -0.06956 0.000001000.00000 95 D18 0.05702 -0.08715 0.000001000.00000 96 D19 -0.05920 -0.00187 0.000001000.00000 97 D20 -0.05435 -0.00348 0.000001000.00000 98 D21 -0.04600 -0.02106 0.000001000.00000 99 D22 0.00107 0.04467 0.000001000.00000 100 D23 -0.01143 0.02334 0.000001000.00000 101 D24 -0.02198 0.05639 0.000001000.00000 102 D25 0.02334 0.05351 0.000001000.00000 103 D26 0.01084 0.03217 0.000001000.00000 104 D27 0.00029 0.06523 0.000001000.00000 105 D28 0.03009 0.02254 0.000001000.00000 106 D29 0.01759 0.00120 0.000001000.00000 107 D30 0.00704 0.03426 0.000001000.00000 108 D31 0.03635 -0.01833 0.000001000.00000 109 D32 -0.02143 -0.04025 0.000001000.00000 110 D33 -0.10717 0.12902 0.000001000.00000 111 D34 -0.16495 0.10710 0.000001000.00000 112 D35 -0.02694 0.04625 0.000001000.00000 113 D36 -0.08472 0.02432 0.000001000.00000 114 D37 0.09736 -0.14119 0.000001000.00000 115 D38 0.08810 -0.13627 0.000001000.00000 116 D39 0.10226 -0.14143 0.000001000.00000 117 D40 -0.04128 -0.00407 0.000001000.00000 118 D41 -0.05055 0.00085 0.000001000.00000 119 D42 -0.03639 -0.00431 0.000001000.00000 120 D43 0.01369 -0.00949 0.000001000.00000 121 D44 0.00442 -0.00457 0.000001000.00000 122 D45 0.01858 -0.00974 0.000001000.00000 123 D46 0.03078 -0.02799 0.000001000.00000 124 D47 0.03789 -0.01005 0.000001000.00000 125 D48 0.03557 -0.02073 0.000001000.00000 126 D49 0.01412 0.00063 0.000001000.00000 127 D50 0.02122 0.01858 0.000001000.00000 128 D51 0.01890 0.00789 0.000001000.00000 129 D52 0.01029 -0.02386 0.000001000.00000 130 D53 0.01739 -0.00591 0.000001000.00000 131 D54 0.01508 -0.01660 0.000001000.00000 132 D55 0.20412 -0.04344 0.000001000.00000 133 D56 -0.00285 0.02909 0.000001000.00000 134 D57 -0.00883 0.03665 0.000001000.00000 135 D58 -0.01817 0.04662 0.000001000.00000 136 D59 0.00246 0.02925 0.000001000.00000 137 D60 -0.00352 0.03680 0.000001000.00000 138 D61 -0.01286 0.04678 0.000001000.00000 139 D62 0.01295 0.02300 0.000001000.00000 140 D63 0.00698 0.03056 0.000001000.00000 141 D64 -0.00237 0.04053 0.000001000.00000 142 D65 0.04363 0.03426 0.000001000.00000 143 D66 0.04055 0.03303 0.000001000.00000 144 D67 -0.04191 -0.06510 0.000001000.00000 145 D68 -0.04261 -0.04221 0.000001000.00000 146 D69 -0.01715 0.00157 0.000001000.00000 147 D70 -0.11705 0.11056 0.000001000.00000 148 D71 0.04905 -0.07607 0.000001000.00000 149 D72 0.09200 -0.05335 0.000001000.00000 150 D73 -0.00791 0.05564 0.000001000.00000 151 D74 0.15820 -0.13099 0.000001000.00000 152 D75 -0.06266 0.02742 0.000001000.00000 153 D76 -0.16257 0.13641 0.000001000.00000 154 D77 0.00354 -0.05022 0.000001000.00000 155 D78 0.06990 -0.05382 0.000001000.00000 156 D79 0.24215 -0.14143 0.000001000.00000 157 D80 -0.04859 0.01108 0.000001000.00000 158 D81 -0.04509 0.01247 0.000001000.00000 159 D82 -0.02998 0.01300 0.000001000.00000 160 D83 -0.02648 0.01438 0.000001000.00000 161 D84 -0.18102 0.08014 0.000001000.00000 162 D85 -0.17752 0.08152 0.000001000.00000 163 D86 0.07815 0.02641 0.000001000.00000 164 D87 0.07889 0.00073 0.000001000.00000 165 D88 0.02417 0.07037 0.000001000.00000 166 D89 0.02491 0.04469 0.000001000.00000 167 D90 0.18405 -0.09024 0.000001000.00000 168 D91 0.18479 -0.11593 0.000001000.00000 RFO step: Lambda0=1.108392314D-07 Lambda=-2.25086355D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219332 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62837 0.00000 0.00000 0.00013 0.00013 2.62850 R2 2.65162 0.00006 0.00000 0.00023 0.00023 2.65185 R3 2.05352 0.00001 0.00000 0.00000 0.00000 2.05352 R4 2.05501 0.00000 0.00000 0.00004 0.00004 2.05505 R5 2.86264 0.00002 0.00000 0.00019 0.00019 2.86284 R6 4.29679 0.00006 0.00000 -0.00467 -0.00467 4.29212 R7 2.62939 -0.00008 0.00000 -0.00018 -0.00018 2.62921 R8 2.05512 0.00000 0.00000 -0.00003 -0.00003 2.05509 R9 2.86325 -0.00002 0.00000 0.00006 0.00006 2.86331 R10 4.28119 0.00008 0.00000 0.00483 0.00483 4.28601 R11 2.05354 -0.00002 0.00000 0.00001 0.00001 2.05356 R12 8.45218 0.00000 0.00000 -0.00805 -0.00805 8.44412 R13 2.07490 -0.00001 0.00000 0.00000 0.00000 2.07491 R14 2.06954 -0.00001 0.00000 -0.00002 -0.00002 2.06952 R15 2.94444 0.00002 0.00000 0.00022 0.00022 2.94466 R16 2.07504 0.00000 0.00000 -0.00001 -0.00001 2.07503 R17 2.06942 0.00002 0.00000 0.00005 0.00005 2.06946 R18 2.64513 -0.00001 0.00000 0.00040 0.00040 2.64553 R19 2.64644 -0.00004 0.00000 -0.00048 -0.00048 2.64596 R20 2.63398 -0.00003 0.00000 -0.00022 -0.00022 2.63376 R21 2.04421 -0.00003 0.00000 -0.00017 -0.00017 2.04404 R22 2.79666 -0.00005 0.00000 -0.00063 -0.00063 2.79603 R23 2.04412 -0.00005 0.00000 -0.00014 -0.00014 2.04398 R24 2.79491 0.00007 0.00000 0.00057 0.00057 2.79548 R25 2.27090 0.00002 0.00000 0.00001 0.00001 2.27091 R26 2.27097 -0.00001 0.00000 0.00000 0.00000 2.27097 A1 2.06878 -0.00008 0.00000 -0.00059 -0.00059 2.06819 A2 2.09608 0.00005 0.00000 0.00026 0.00026 2.09634 A3 2.09032 0.00003 0.00000 0.00024 0.00024 2.09056 A4 2.07753 -0.00003 0.00000 -0.00009 -0.00009 2.07744 A5 2.08657 0.00004 0.00000 0.00038 0.00038 2.08695 A6 1.72519 0.00006 0.00000 0.00042 0.00042 1.72562 A7 2.03606 0.00000 0.00000 -0.00060 -0.00060 2.03546 A8 1.72101 0.00000 0.00000 -0.00090 -0.00090 1.72011 A9 1.64701 -0.00007 0.00000 0.00119 0.00119 1.64820 A10 2.07549 0.00003 0.00000 0.00014 0.00014 2.07563 A11 2.08869 -0.00002 0.00000 -0.00030 -0.00030 2.08839 A12 1.72771 0.00003 0.00000 -0.00086 -0.00086 1.72685 A13 2.03484 0.00000 0.00000 0.00046 0.00046 2.03531 A14 1.72223 0.00000 0.00000 0.00035 0.00035 1.72258 A15 1.64592 -0.00004 0.00000 -0.00018 -0.00018 1.64575 A16 2.06821 0.00007 0.00000 0.00043 0.00043 2.06863 A17 2.09058 -0.00003 0.00000 -0.00013 -0.00013 2.09045 A18 2.09583 -0.00003 0.00000 -0.00014 -0.00014 2.09568 A19 0.68959 0.00000 0.00000 0.00060 0.00060 0.69019 A20 1.86813 0.00001 0.00000 0.00009 0.00009 1.86822 A21 1.92894 -0.00004 0.00000 -0.00005 -0.00005 1.92889 A22 1.96807 0.00002 0.00000 -0.00004 -0.00005 1.96802 A23 1.84443 0.00000 0.00000 -0.00008 -0.00008 1.84435 A24 1.90812 -0.00002 0.00000 -0.00005 -0.00005 1.90807 A25 1.94044 0.00003 0.00000 0.00014 0.00014 1.94057 A26 1.96875 -0.00003 0.00000 -0.00013 -0.00013 1.96862 A27 1.86654 -0.00001 0.00000 -0.00017 -0.00017 1.86637 A28 1.92945 0.00003 0.00000 0.00032 0.00032 1.92977 A29 1.90743 0.00002 0.00000 -0.00002 -0.00002 1.90741 A30 1.94097 0.00000 0.00000 0.00003 0.00003 1.94101 A31 1.84486 -0.00001 0.00000 -0.00003 -0.00003 1.84483 A32 1.90728 -0.00002 0.00000 0.00004 0.00004 1.90732 A33 1.87077 -0.00002 0.00000 -0.00045 -0.00046 1.87031 A34 1.56813 -0.00002 0.00000 -0.00045 -0.00045 1.56768 A35 1.71104 0.00000 0.00000 -0.00164 -0.00164 1.70940 A36 2.21006 0.00000 0.00000 -0.00004 -0.00004 2.21002 A37 1.87533 0.00003 0.00000 0.00061 0.00061 1.87594 A38 2.09392 -0.00001 0.00000 0.00063 0.00062 2.09454 A39 1.86904 0.00002 0.00000 0.00047 0.00047 1.86951 A40 1.56561 0.00000 0.00000 0.00003 0.00003 1.56564 A41 1.70359 0.00003 0.00000 0.00161 0.00161 1.70520 A42 2.21190 0.00001 0.00000 -0.00049 -0.00049 2.21141 A43 1.87714 -0.00004 0.00000 -0.00052 -0.00052 1.87662 A44 2.09565 0.00001 0.00000 0.00010 0.00010 2.09574 A45 0.71892 0.00001 0.00000 0.00225 0.00225 0.72117 A46 1.87532 0.00002 0.00000 -0.00021 -0.00021 1.87511 A47 2.12594 -0.00002 0.00000 -0.00019 -0.00019 2.12575 A48 2.28190 0.00000 0.00000 0.00039 0.00039 2.28229 A49 1.87479 0.00002 0.00000 0.00016 0.00016 1.87495 A50 2.12531 0.00000 0.00000 0.00018 0.00018 2.12549 A51 2.28305 -0.00002 0.00000 -0.00034 -0.00034 2.28271 D1 -2.96612 0.00002 0.00000 -0.00003 -0.00003 -2.96615 D2 0.61584 0.00001 0.00000 0.00090 0.00090 0.61674 D3 -1.13271 0.00004 0.00000 -0.00086 -0.00086 -1.13356 D4 -0.07708 0.00000 0.00000 -0.00038 -0.00038 -0.07746 D5 -2.77830 0.00000 0.00000 0.00055 0.00055 -2.77775 D6 1.75634 0.00003 0.00000 -0.00121 -0.00121 1.75513 D7 0.00527 -0.00002 0.00000 -0.00164 -0.00164 0.00363 D8 2.89266 -0.00001 0.00000 -0.00098 -0.00098 2.89168 D9 -2.88462 -0.00001 0.00000 -0.00129 -0.00129 -2.88592 D10 0.00276 -0.00001 0.00000 -0.00063 -0.00063 0.00213 D11 2.10553 0.00004 0.00000 0.00240 0.00241 2.10794 D12 -1.46392 0.00005 0.00000 0.00174 0.00174 -1.46218 D13 -0.59202 0.00001 0.00000 0.00132 0.00132 -0.59070 D14 1.50543 0.00001 0.00000 0.00111 0.00111 1.50654 D15 -2.77751 0.00001 0.00000 0.00113 0.00113 -2.77637 D16 2.97975 0.00001 0.00000 0.00211 0.00211 2.98186 D17 -1.20598 0.00001 0.00000 0.00189 0.00190 -1.20408 D18 0.79427 0.00002 0.00000 0.00192 0.00192 0.79619 D19 1.20119 0.00005 0.00000 0.00261 0.00261 1.20380 D20 -2.98454 0.00005 0.00000 0.00239 0.00239 -2.98214 D21 -0.98429 0.00005 0.00000 0.00242 0.00242 -0.98188 D22 0.97844 -0.00001 0.00000 0.00328 0.00328 0.98172 D23 -3.05995 0.00000 0.00000 0.00288 0.00288 -3.05707 D24 -0.95995 0.00002 0.00000 0.00310 0.00310 -0.95685 D25 3.09646 -0.00003 0.00000 0.00305 0.00306 3.09951 D26 -0.94193 -0.00002 0.00000 0.00266 0.00266 -0.93927 D27 1.15807 0.00000 0.00000 0.00288 0.00288 1.16095 D28 -1.13043 -0.00005 0.00000 0.00254 0.00254 -1.12789 D29 1.11436 -0.00003 0.00000 0.00214 0.00215 1.11651 D30 -3.06882 -0.00002 0.00000 0.00237 0.00237 -3.06645 D31 2.96734 0.00001 0.00000 -0.00056 -0.00056 2.96678 D32 0.08074 0.00001 0.00000 -0.00123 -0.00123 0.07952 D33 -0.61778 0.00002 0.00000 0.00032 0.00032 -0.61746 D34 2.77880 0.00002 0.00000 -0.00034 -0.00034 2.77846 D35 1.13157 -0.00002 0.00000 -0.00049 -0.00049 1.13108 D36 -1.75503 -0.00002 0.00000 -0.00115 -0.00115 -1.75619 D37 -1.52320 0.00001 0.00000 0.00190 0.00190 -1.52130 D38 2.75963 0.00002 0.00000 0.00197 0.00197 2.76160 D39 0.57577 0.00000 0.00000 0.00187 0.00187 0.57763 D40 1.18490 0.00003 0.00000 0.00269 0.00269 1.18758 D41 -0.81546 0.00004 0.00000 0.00276 0.00276 -0.81270 D42 -2.99933 0.00002 0.00000 0.00266 0.00266 -2.99667 D43 2.96404 0.00000 0.00000 0.00307 0.00307 2.96711 D44 0.96369 0.00002 0.00000 0.00315 0.00314 0.96683 D45 -1.22018 -0.00001 0.00000 0.00304 0.00304 -1.21714 D46 -0.98862 0.00002 0.00000 0.00289 0.00289 -0.98573 D47 3.05034 0.00003 0.00000 0.00322 0.00322 3.05356 D48 0.95113 0.00005 0.00000 0.00279 0.00279 0.95392 D49 -3.10553 -0.00001 0.00000 0.00288 0.00288 -3.10264 D50 0.93343 0.00000 0.00000 0.00321 0.00321 0.93665 D51 -1.16578 0.00002 0.00000 0.00278 0.00278 -1.16299 D52 1.12264 0.00000 0.00000 0.00239 0.00239 1.12503 D53 -1.12158 0.00001 0.00000 0.00272 0.00272 -1.11887 D54 3.06239 0.00003 0.00000 0.00229 0.00229 3.06468 D55 -1.60984 -0.00007 0.00000 0.00192 0.00192 -1.60792 D56 0.01171 -0.00003 0.00000 -0.00264 -0.00264 0.00908 D57 -2.06209 -0.00002 0.00000 -0.00232 -0.00232 -2.06442 D58 2.19093 -0.00002 0.00000 -0.00229 -0.00229 2.18864 D59 2.08756 -0.00002 0.00000 -0.00259 -0.00259 2.08497 D60 0.01375 -0.00001 0.00000 -0.00228 -0.00228 0.01147 D61 -2.01641 -0.00001 0.00000 -0.00224 -0.00224 -2.01865 D62 -2.16589 -0.00002 0.00000 -0.00264 -0.00264 -2.16852 D63 2.04349 -0.00001 0.00000 -0.00232 -0.00232 2.04117 D64 0.01333 -0.00001 0.00000 -0.00229 -0.00229 0.01104 D65 -0.16142 0.00002 0.00000 0.00059 0.00059 -0.16083 D66 2.98753 0.00003 0.00000 0.00077 0.00077 2.98830 D67 0.15979 0.00000 0.00000 -0.00026 -0.00026 0.15952 D68 -2.98962 0.00001 0.00000 -0.00028 -0.00028 -2.98991 D69 0.00572 0.00002 0.00000 -0.00308 -0.00308 0.00265 D70 -1.78960 0.00000 0.00000 -0.00328 -0.00328 -1.79287 D71 1.82148 0.00004 0.00000 -0.00129 -0.00129 1.82019 D72 1.80496 -0.00003 0.00000 -0.00409 -0.00409 1.80087 D73 0.00964 -0.00004 0.00000 -0.00429 -0.00428 0.00536 D74 -2.66247 0.00000 0.00000 -0.00230 -0.00230 -2.66477 D75 -1.81836 0.00001 0.00000 -0.00129 -0.00129 -1.81966 D76 2.66950 -0.00001 0.00000 -0.00149 -0.00149 2.66801 D77 -0.00261 0.00003 0.00000 0.00049 0.00049 -0.00211 D78 -0.72218 0.00000 0.00000 0.00198 0.00198 -0.72021 D79 2.95487 -0.00005 0.00000 -0.00109 -0.00109 2.95378 D80 -1.83666 -0.00003 0.00000 0.00028 0.00028 -1.83638 D81 1.29668 -0.00003 0.00000 0.00007 0.00007 1.29675 D82 0.09939 -0.00004 0.00000 -0.00069 -0.00069 0.09870 D83 -3.05046 -0.00004 0.00000 -0.00090 -0.00090 -3.05135 D84 2.79734 0.00000 0.00000 0.00166 0.00167 2.79901 D85 -0.35250 0.00000 0.00000 0.00146 0.00146 -0.35105 D86 1.83677 0.00000 0.00000 0.00082 0.00082 1.83760 D87 -1.29604 -0.00002 0.00000 0.00084 0.00084 -1.29520 D88 -0.09499 -0.00002 0.00000 -0.00018 -0.00018 -0.09516 D89 3.05539 -0.00004 0.00000 -0.00015 -0.00015 3.05523 D90 -2.80425 0.00002 0.00000 0.00183 0.00183 -2.80242 D91 0.34612 0.00000 0.00000 0.00185 0.00185 0.34797 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008417 0.001800 NO RMS Displacement 0.002193 0.001200 NO Predicted change in Energy=-1.069948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288197 1.613768 0.295473 2 6 0 -0.989395 1.406957 -0.214146 3 6 0 0.785660 -0.668352 -0.265010 4 6 0 1.199465 0.546877 0.271408 5 1 0 0.644166 2.623532 0.481277 6 1 0 -1.646894 2.261951 -0.353092 7 1 0 1.525922 -1.445758 -0.439159 8 1 0 2.256137 0.735809 0.440687 9 6 0 -0.645677 -1.125491 -0.069743 10 1 0 -0.683644 -1.664965 0.885828 11 1 0 -0.922145 -1.858813 -0.834686 12 6 0 -1.657264 0.059210 -0.033602 13 1 0 -2.158128 0.078760 0.943374 14 1 0 -2.453993 -0.077400 -0.772407 15 8 0 1.677008 1.952081 -2.639551 16 6 0 0.463547 -0.014246 -2.412680 17 6 0 -0.444331 1.042947 -2.388810 18 1 0 0.254022 -1.038626 -2.689681 19 1 0 -1.495671 0.998012 -2.638980 20 6 0 1.806126 0.558186 -2.655576 21 8 0 2.866856 0.022557 -2.834659 22 6 0 0.318542 2.290308 -2.613427 23 8 0 -0.054054 3.424605 -2.750295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390944 0.000000 3 C 2.402016 2.731358 0.000000 4 C 1.403297 2.401377 1.391316 0.000000 5 H 1.086675 2.152253 3.378382 2.159838 0.000000 6 H 2.141345 1.087486 3.809430 3.381307 2.464928 7 H 3.381175 3.809913 1.087509 2.140578 4.264249 8 H 2.159788 3.378272 2.152203 1.086695 2.482659 9 C 2.917026 2.559744 1.515200 2.513513 4.002811 10 H 3.470315 3.277214 2.115779 2.969151 4.507544 11 H 3.847208 3.324883 2.158316 3.392937 4.927120 12 C 2.511924 1.514948 2.559448 2.914061 3.483882 13 H 2.959820 2.114213 3.268678 3.456024 3.813431 14 H 3.394116 2.158707 3.331971 3.850588 4.297132 15 O 3.264601 3.645471 3.646864 3.267465 3.355171 16 C 3.164691 2.994063 2.268061 2.839149 3.919883 17 C 2.840389 2.271291 2.991981 3.166214 3.452604 18 H 3.993433 3.695299 2.509736 3.489374 4.859896 19 H 3.488890 2.510651 3.690119 3.992198 4.117914 20 C 3.482392 3.807352 2.874118 2.989214 3.931367 21 O 4.356508 4.863571 3.378140 3.564093 4.764541 22 C 2.986692 2.871857 3.806170 3.483942 3.129579 23 O 3.559912 3.373102 4.861488 4.356985 3.401806 6 7 8 9 10 6 H 0.000000 7 H 4.880705 0.000000 8 H 4.265307 2.463042 0.000000 9 C 3.543655 2.225956 3.485039 0.000000 10 H 4.228882 2.585696 3.821542 1.097993 0.000000 11 H 4.211638 2.513979 4.296524 1.095142 1.747750 12 C 2.225815 3.544303 3.999680 1.558247 2.183132 13 H 2.590079 4.219926 4.491118 2.182690 2.284292 14 H 2.509940 4.221751 4.931351 2.205049 2.899007 15 O 4.046262 4.050909 3.361929 4.633598 5.575303 16 C 3.725176 2.659447 3.452197 2.820390 3.862781 17 C 2.660127 3.725144 3.923380 3.181311 4.255974 18 H 4.468438 2.616933 4.117801 2.771476 3.749104 19 H 2.616427 4.465563 4.860983 3.439875 4.491671 20 C 4.486379 3.001135 3.133832 3.941147 4.866508 21 O 5.616672 3.113274 3.407286 4.615264 5.412560 22 C 2.995473 4.488140 3.936794 4.366661 5.375253 23 O 3.104108 5.617661 4.769588 5.314015 6.286613 11 12 13 14 15 11 H 0.000000 12 C 2.204756 0.000000 13 H 2.905743 1.098056 0.000000 14 H 2.350292 1.095113 1.748091 0.000000 15 O 4.953388 4.635871 5.572697 4.966910 0.000000 16 C 2.795109 3.187985 4.259686 3.347615 2.321724 17 C 3.326232 2.825943 3.869135 2.811882 2.321524 18 H 2.344585 3.451523 4.501789 3.454452 3.312361 19 H 3.427224 2.774069 3.757277 2.357751 3.313026 20 C 4.074431 4.372505 5.375649 4.700948 1.399954 21 O 4.679313 5.321177 6.287062 5.707391 2.275273 22 C 4.681712 3.941714 4.865765 4.084403 1.400182 23 O 5.686620 4.612656 5.409713 4.683566 2.275339 16 17 18 19 20 16 C 0.000000 17 C 1.393725 0.000000 18 H 1.081658 2.216115 0.000000 19 H 2.216848 1.081628 2.685496 0.000000 20 C 1.479593 2.317480 2.227106 3.331004 0.000000 21 O 2.440351 3.493414 2.823833 4.474533 1.201715 22 C 2.317821 1.479303 3.330432 2.227566 2.283621 23 O 3.493937 2.440345 4.474262 2.824713 3.418421 21 22 23 21 O 0.000000 22 C 3.418412 0.000000 23 O 4.484726 1.201746 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931497 -0.700303 1.460229 2 6 0 1.312271 -1.364282 0.298822 3 6 0 1.309812 1.367075 0.297255 4 6 0 0.932397 0.702994 1.460146 5 1 0 0.422844 -1.239656 2.254731 6 1 0 1.159198 -2.438799 0.230945 7 1 0 1.157506 2.441905 0.232307 8 1 0 0.426087 1.243000 2.255727 9 6 0 2.395864 0.781053 -0.581891 10 1 0 3.355658 1.149566 -0.196427 11 1 0 2.316829 1.172155 -1.601757 12 6 0 2.401550 -0.777169 -0.575157 13 1 0 3.359765 -1.134626 -0.175438 14 1 0 2.336664 -1.178034 -1.592196 15 8 0 -2.068750 -0.003461 0.378311 16 6 0 -0.383199 0.698437 -1.055794 17 6 0 -0.381558 -0.695284 -1.058435 18 1 0 -0.009394 1.345650 -1.837695 19 1 0 -0.002445 -1.339836 -1.839938 20 6 0 -1.510832 1.140009 -0.205704 21 8 0 -1.941732 2.239408 0.017379 22 6 0 -1.505883 -1.143605 -0.208001 23 8 0 -1.931297 -2.245305 0.014424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241948 0.8478067 0.6467028 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3758070860 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000447 0.000053 0.000350 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683393568 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 -0.000006820 -0.000054803 0.000074041 2 6 -0.000027640 0.000044738 0.000056741 3 6 0.000048030 0.000061561 0.000216371 4 6 -0.000048123 -0.000058533 0.000001911 5 1 -0.000005182 -0.000015579 0.000018244 6 1 0.000054985 0.000037818 0.000063006 7 1 -0.000033176 -0.000019512 -0.000058111 8 1 -0.000019802 0.000004760 -0.000020111 9 6 0.000022473 0.000039817 -0.000125174 10 1 0.000012358 0.000038361 0.000010639 11 1 0.000012404 -0.000028486 0.000014193 12 6 0.000038288 -0.000015161 -0.000015610 13 1 -0.000051138 -0.000006755 -0.000034292 14 1 0.000041428 0.000004956 -0.000063467 15 8 0.000000972 0.000014442 -0.000026524 16 6 -0.000035302 0.000044030 -0.000289890 17 6 -0.000058006 -0.000066788 0.000091209 18 1 0.000037931 -0.000051108 0.000085246 19 1 -0.000006916 0.000010442 -0.000033956 20 6 -0.000023353 -0.000010625 0.000030632 21 8 0.000027623 0.000005309 0.000030290 22 6 0.000017949 0.000021378 -0.000002018 23 8 0.000001018 -0.000000261 -0.000023369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289890 RMS 0.000059177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089939 RMS 0.000027642 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 31 32 33 34 35 36 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 --- -0.02629 0.00139 0.00269 0.01144 0.01274 Eigenvalues --- 0.01411 0.01542 0.01632 0.01682 0.01884 Eigenvalues --- 0.02217 0.02306 0.02682 0.03039 0.03202 Eigenvalues --- 0.03613 0.03924 0.04250 0.04453 0.04565 Eigenvalues --- 0.04670 0.04867 0.05656 0.06203 0.08062 Eigenvalues --- 0.08282 0.08591 0.09049 0.09350 0.11098 Eigenvalues --- 0.11330 0.11536 0.11837 0.13384 0.13703 Eigenvalues --- 0.15054 0.17161 0.19076 0.21460 0.23636 Eigenvalues --- 0.24758 0.25179 0.25592 0.27701 0.28160 Eigenvalues --- 0.29159 0.30154 0.31484 0.31742 0.32471 Eigenvalues --- 0.32924 0.33125 0.33965 0.35829 0.35874 Eigenvalues --- 0.35971 0.36420 0.45465 0.46638 0.50043 Eigenvalues --- 0.52877 0.93153 0.941731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R2 D79 D74 1 0.51420 0.50206 0.17099 -0.14618 -0.14303 D2 D76 D37 D39 D38 1 -0.13187 0.13083 -0.12949 -0.12901 -0.12614 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05068 -0.07204 0.00002 -0.02629 2 R2 -0.03877 0.17099 -0.00004 0.00139 3 R3 -0.00023 -0.00061 0.00001 0.00269 4 R4 0.00198 0.00215 0.00002 0.01144 5 R5 0.02271 -0.01384 -0.00001 0.01274 6 R6 -0.39053 0.50206 -0.00004 0.01411 7 R7 0.05808 -0.06285 -0.00001 0.01542 8 R8 0.00236 0.00004 -0.00001 0.01632 9 R9 0.01666 0.00410 0.00000 0.01682 10 R10 -0.47288 0.51420 -0.00002 0.01884 11 R11 -0.00024 0.00292 -0.00001 0.02217 12 R12 -0.05339 0.10641 0.00002 0.02306 13 R13 -0.00178 -0.00034 -0.00002 0.02682 14 R14 0.00063 0.00011 0.00001 0.03039 15 R15 0.00166 0.02711 0.00000 0.03202 16 R16 -0.00181 0.00088 0.00000 0.03613 17 R17 0.00064 0.00300 -0.00002 0.03924 18 R18 0.00447 0.00438 0.00001 0.04250 19 R19 0.00355 0.00290 0.00000 0.04453 20 R20 0.06402 -0.09779 0.00000 0.04565 21 R21 0.00878 0.00053 0.00001 0.04670 22 R22 0.01697 -0.01064 0.00002 0.04867 23 R23 0.00659 -0.00759 -0.00001 0.05656 24 R24 0.01462 -0.00620 0.00002 0.06203 25 R25 -0.00179 0.00036 -0.00001 0.08062 26 R26 -0.00181 0.00162 -0.00001 0.08282 27 A1 -0.01401 0.00101 0.00001 0.08591 28 A2 0.00604 0.01641 0.00003 0.09049 29 A3 0.02044 -0.01283 -0.00001 0.09350 30 A4 -0.00563 0.05025 0.00000 0.11098 31 A5 -0.04060 0.03762 -0.00002 0.11330 32 A6 0.02592 -0.09362 -0.00002 0.11536 33 A7 -0.01290 -0.02167 0.00000 0.11837 34 A8 0.07706 -0.06200 0.00003 0.13384 35 A9 0.03435 0.00183 -0.00003 0.13703 36 A10 -0.00526 -0.00319 0.00001 0.15054 37 A11 -0.04036 0.02461 0.00008 0.17161 38 A12 0.05340 -0.10324 0.00002 0.19076 39 A13 -0.01097 0.02957 -0.00004 0.21460 40 A14 0.02712 0.00433 0.00001 0.23636 41 A15 0.04966 -0.01604 -0.00007 0.24758 42 A16 -0.00646 0.02166 -0.00002 0.25179 43 A17 0.01486 -0.01383 -0.00008 0.25592 44 A18 0.00423 -0.00254 -0.00009 0.27701 45 A19 -0.05530 0.08748 0.00007 0.28160 46 A20 0.00736 -0.00817 -0.00003 0.29159 47 A21 -0.00386 -0.00207 0.00000 0.30154 48 A22 -0.01284 0.02186 -0.00001 0.31484 49 A23 0.00609 0.00187 -0.00001 0.31742 50 A24 0.00623 -0.00581 0.00007 0.32471 51 A25 -0.00117 -0.00907 -0.00001 0.32924 52 A26 -0.00648 0.02947 0.00001 0.33125 53 A27 0.00601 -0.01583 -0.00004 0.33965 54 A28 -0.00634 -0.00553 -0.00003 0.35829 55 A29 0.00389 -0.00642 0.00001 0.35874 56 A30 -0.00261 0.00097 -0.00004 0.35971 57 A31 0.00697 -0.00580 -0.00004 0.36420 58 A32 0.01580 -0.01030 0.00015 0.45465 59 A33 0.00470 0.01021 0.00015 0.46638 60 A34 0.09429 -0.05031 -0.00013 0.50043 61 A35 0.04355 -0.03318 -0.00009 0.52877 62 A36 -0.04216 0.00017 0.00001 0.93153 63 A37 -0.01217 0.01514 0.00001 0.94173 64 A38 -0.01599 0.02111 0.000001000.00000 65 A39 0.03343 -0.02059 0.000001000.00000 66 A40 0.06982 -0.06970 0.000001000.00000 67 A41 0.04812 -0.07207 0.000001000.00000 68 A42 -0.04439 0.00768 0.000001000.00000 69 A43 -0.00387 0.01967 0.000001000.00000 70 A44 -0.02455 0.05097 0.000001000.00000 71 A45 -0.02002 0.05371 0.000001000.00000 72 A46 0.00618 -0.00770 0.000001000.00000 73 A47 0.00068 0.00524 0.000001000.00000 74 A48 -0.00683 0.00248 0.000001000.00000 75 A49 0.00219 -0.00881 0.000001000.00000 76 A50 0.00272 0.00243 0.000001000.00000 77 A51 -0.00492 0.00656 0.000001000.00000 78 D1 -0.04144 0.02836 0.000001000.00000 79 D2 0.10967 -0.13187 0.000001000.00000 80 D3 0.06411 -0.08722 0.000001000.00000 81 D4 0.01659 0.04668 0.000001000.00000 82 D5 0.16770 -0.11355 0.000001000.00000 83 D6 0.12213 -0.06890 0.000001000.00000 84 D7 -0.00367 0.01495 0.000001000.00000 85 D8 0.05223 0.03777 0.000001000.00000 86 D9 -0.05938 -0.00764 0.000001000.00000 87 D10 -0.00348 0.01517 0.000001000.00000 88 D11 0.11781 -0.12117 0.000001000.00000 89 D12 -0.03590 0.04850 0.000001000.00000 90 D13 -0.10228 0.10265 0.000001000.00000 91 D14 -0.09734 0.10179 0.000001000.00000 92 D15 -0.08899 0.08340 0.000001000.00000 93 D16 0.04328 -0.07113 0.000001000.00000 94 D17 0.04821 -0.07199 0.000001000.00000 95 D18 0.05656 -0.09038 0.000001000.00000 96 D19 -0.05986 0.00220 0.000001000.00000 97 D20 -0.05493 0.00133 0.000001000.00000 98 D21 -0.04658 -0.01706 0.000001000.00000 99 D22 0.00032 0.04782 0.000001000.00000 100 D23 -0.01211 0.02396 0.000001000.00000 101 D24 -0.02270 0.05955 0.000001000.00000 102 D25 0.02259 0.05807 0.000001000.00000 103 D26 0.01016 0.03422 0.000001000.00000 104 D27 -0.00043 0.06981 0.000001000.00000 105 D28 0.02948 0.02589 0.000001000.00000 106 D29 0.01705 0.00204 0.000001000.00000 107 D30 0.00646 0.03763 0.000001000.00000 108 D31 0.03648 -0.01115 0.000001000.00000 109 D32 -0.02117 -0.03236 0.000001000.00000 110 D33 -0.10729 0.12336 0.000001000.00000 111 D34 -0.16494 0.10215 0.000001000.00000 112 D35 -0.02686 0.04824 0.000001000.00000 113 D36 -0.08451 0.02703 0.000001000.00000 114 D37 0.09697 -0.12949 0.000001000.00000 115 D38 0.08767 -0.12614 0.000001000.00000 116 D39 0.10188 -0.12901 0.000001000.00000 117 D40 -0.04193 -0.00607 0.000001000.00000 118 D41 -0.05122 -0.00272 0.000001000.00000 119 D42 -0.03702 -0.00559 0.000001000.00000 120 D43 0.01303 -0.00424 0.000001000.00000 121 D44 0.00374 -0.00088 0.000001000.00000 122 D45 0.01794 -0.00375 0.000001000.00000 123 D46 0.03006 -0.02434 0.000001000.00000 124 D47 0.03720 -0.00726 0.000001000.00000 125 D48 0.03494 -0.01802 0.000001000.00000 126 D49 0.01339 0.00615 0.000001000.00000 127 D50 0.02053 0.02324 0.000001000.00000 128 D51 0.01827 0.01248 0.000001000.00000 129 D52 0.00960 -0.02147 0.000001000.00000 130 D53 0.01674 -0.00438 0.000001000.00000 131 D54 0.01448 -0.01514 0.000001000.00000 132 D55 0.20362 -0.04732 0.000001000.00000 133 D56 -0.00225 0.01465 0.000001000.00000 134 D57 -0.00832 0.02024 0.000001000.00000 135 D58 -0.01767 0.03064 0.000001000.00000 136 D59 0.00306 0.01431 0.000001000.00000 137 D60 -0.00301 0.01990 0.000001000.00000 138 D61 -0.01236 0.03030 0.000001000.00000 139 D62 0.01358 0.00779 0.000001000.00000 140 D63 0.00751 0.01338 0.000001000.00000 141 D64 -0.00184 0.02378 0.000001000.00000 142 D65 0.04349 0.02758 0.000001000.00000 143 D66 0.04038 0.02502 0.000001000.00000 144 D67 -0.04184 -0.06274 0.000001000.00000 145 D68 -0.04252 -0.04231 0.000001000.00000 146 D69 -0.01659 -0.00299 0.000001000.00000 147 D70 -0.11639 0.10378 0.000001000.00000 148 D71 0.04931 -0.08429 0.000001000.00000 149 D72 0.09293 -0.06172 0.000001000.00000 150 D73 -0.00688 0.04505 0.000001000.00000 151 D74 0.15882 -0.14303 0.000001000.00000 152 D75 -0.06249 0.02406 0.000001000.00000 153 D76 -0.16230 0.13083 0.000001000.00000 154 D77 0.00340 -0.05724 0.000001000.00000 155 D78 0.06908 -0.05323 0.000001000.00000 156 D79 0.24223 -0.14618 0.000001000.00000 157 D80 -0.04860 0.01945 0.000001000.00000 158 D81 -0.04506 0.02233 0.000001000.00000 159 D82 -0.02980 0.02162 0.000001000.00000 160 D83 -0.02625 0.02450 0.000001000.00000 161 D84 -0.18161 0.09396 0.000001000.00000 162 D85 -0.17807 0.09684 0.000001000.00000 163 D86 0.07806 0.02842 0.000001000.00000 164 D87 0.07877 0.00552 0.000001000.00000 165 D88 0.02422 0.07352 0.000001000.00000 166 D89 0.02493 0.05062 0.000001000.00000 167 D90 0.18375 -0.08657 0.000001000.00000 168 D91 0.18446 -0.10947 0.000001000.00000 RFO step: Lambda0=1.850389778D-08 Lambda=-2.00957227D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00272001 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62850 0.00000 0.00000 -0.00011 -0.00011 2.62839 R2 2.65185 -0.00001 0.00000 -0.00013 -0.00013 2.65172 R3 2.05352 -0.00001 0.00000 -0.00001 -0.00001 2.05350 R4 2.05505 -0.00002 0.00000 -0.00012 -0.00011 2.05494 R5 2.86284 -0.00004 0.00000 -0.00002 -0.00002 2.86282 R6 4.29212 0.00005 0.00000 0.00181 0.00181 4.29393 R7 2.62921 -0.00007 0.00000 -0.00014 -0.00014 2.62907 R8 2.05509 0.00000 0.00000 0.00000 0.00000 2.05510 R9 2.86331 -0.00008 0.00000 -0.00004 -0.00004 2.86327 R10 4.28601 0.00007 0.00000 -0.00039 -0.00039 4.28562 R11 2.05356 -0.00002 0.00000 -0.00002 -0.00002 2.05353 R12 8.44412 0.00003 0.00000 -0.00297 -0.00297 8.44116 R13 2.07491 -0.00001 0.00000 0.00001 0.00001 2.07491 R14 2.06952 0.00000 0.00000 -0.00001 -0.00001 2.06950 R15 2.94466 -0.00003 0.00000 -0.00002 -0.00002 2.94464 R16 2.07503 0.00000 0.00000 -0.00002 -0.00002 2.07501 R17 2.06946 0.00001 0.00000 0.00000 0.00000 2.06947 R18 2.64553 0.00000 0.00000 0.00005 0.00005 2.64558 R19 2.64596 -0.00002 0.00000 0.00004 0.00004 2.64600 R20 2.63376 0.00002 0.00000 -0.00010 -0.00010 2.63366 R21 2.04404 -0.00001 0.00000 -0.00010 -0.00009 2.04394 R22 2.79603 -0.00001 0.00000 -0.00005 -0.00005 2.79598 R23 2.04398 0.00002 0.00000 -0.00002 -0.00002 2.04396 R24 2.79548 0.00003 0.00000 -0.00007 -0.00007 2.79540 R25 2.27091 0.00002 0.00000 -0.00001 -0.00001 2.27090 R26 2.27097 0.00000 0.00000 0.00000 0.00000 2.27097 A1 2.06819 -0.00001 0.00000 0.00015 0.00015 2.06833 A2 2.09634 0.00001 0.00000 -0.00016 -0.00016 2.09618 A3 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09053 A4 2.07744 -0.00001 0.00000 -0.00003 -0.00003 2.07741 A5 2.08695 -0.00001 0.00000 0.00080 0.00080 2.08774 A6 1.72562 0.00008 0.00000 -0.00054 -0.00054 1.72507 A7 2.03546 0.00003 0.00000 -0.00007 -0.00006 2.03540 A8 1.72011 0.00000 0.00000 -0.00009 -0.00009 1.72003 A9 1.64820 -0.00009 0.00000 -0.00099 -0.00099 1.64721 A10 2.07563 0.00002 0.00000 0.00009 0.00009 2.07572 A11 2.08839 0.00001 0.00000 -0.00065 -0.00065 2.08774 A12 1.72685 0.00008 0.00000 0.00044 0.00044 1.72729 A13 2.03531 -0.00001 0.00000 0.00005 0.00005 2.03535 A14 1.72258 -0.00002 0.00000 -0.00017 -0.00017 1.72240 A15 1.64575 -0.00009 0.00000 0.00092 0.00092 1.64667 A16 2.06863 0.00001 0.00000 -0.00008 -0.00008 2.06855 A17 2.09045 -0.00001 0.00000 -0.00006 -0.00006 2.09040 A18 2.09568 0.00000 0.00000 0.00018 0.00018 2.09587 A19 0.69019 -0.00001 0.00000 0.00014 0.00014 0.69033 A20 1.86822 -0.00001 0.00000 -0.00050 -0.00050 1.86772 A21 1.92889 -0.00002 0.00000 0.00042 0.00042 1.92930 A22 1.96802 0.00002 0.00000 0.00000 -0.00001 1.96802 A23 1.84435 0.00001 0.00000 0.00017 0.00017 1.84452 A24 1.90807 -0.00002 0.00000 -0.00008 -0.00008 1.90799 A25 1.94057 0.00002 0.00000 -0.00001 -0.00001 1.94056 A26 1.96862 0.00000 0.00000 0.00001 0.00000 1.96862 A27 1.86637 0.00001 0.00000 0.00041 0.00042 1.86678 A28 1.92977 -0.00001 0.00000 -0.00029 -0.00029 1.92948 A29 1.90741 0.00000 0.00000 -0.00002 -0.00002 1.90739 A30 1.94101 0.00001 0.00000 0.00007 0.00007 1.94108 A31 1.84483 0.00000 0.00000 -0.00018 -0.00018 1.84465 A32 1.90732 -0.00001 0.00000 -0.00004 -0.00004 1.90729 A33 1.87031 -0.00002 0.00000 0.00050 0.00050 1.87081 A34 1.56768 -0.00001 0.00000 0.00006 0.00006 1.56773 A35 1.70940 0.00001 0.00000 -0.00113 -0.00113 1.70827 A36 2.21002 0.00001 0.00000 -0.00011 -0.00011 2.20991 A37 1.87594 0.00000 0.00000 0.00003 0.00003 1.87597 A38 2.09454 0.00000 0.00000 0.00032 0.00031 2.09486 A39 1.86951 0.00000 0.00000 -0.00060 -0.00060 1.86891 A40 1.56564 0.00000 0.00000 -0.00045 -0.00045 1.56520 A41 1.70520 0.00004 0.00000 0.00120 0.00120 1.70641 A42 2.21141 0.00002 0.00000 0.00002 0.00002 2.21144 A43 1.87662 -0.00002 0.00000 0.00002 0.00002 1.87664 A44 2.09574 -0.00002 0.00000 -0.00005 -0.00005 2.09569 A45 0.72117 0.00000 0.00000 0.00196 0.00196 0.72313 A46 1.87511 0.00001 0.00000 -0.00007 -0.00007 1.87504 A47 2.12575 -0.00002 0.00000 0.00001 0.00001 2.12577 A48 2.28229 0.00000 0.00000 0.00006 0.00006 2.28235 A49 1.87495 0.00001 0.00000 0.00001 0.00001 1.87495 A50 2.12549 0.00000 0.00000 -0.00001 -0.00001 2.12548 A51 2.28271 -0.00001 0.00000 0.00001 0.00001 2.28272 D1 -2.96615 0.00001 0.00000 0.00084 0.00084 -2.96531 D2 0.61674 -0.00001 0.00000 -0.00090 -0.00090 0.61584 D3 -1.13356 0.00005 0.00000 0.00039 0.00039 -1.13317 D4 -0.07746 -0.00001 0.00000 0.00064 0.00064 -0.07682 D5 -2.77775 -0.00002 0.00000 -0.00110 -0.00110 -2.77885 D6 1.75513 0.00004 0.00000 0.00019 0.00019 1.75532 D7 0.00363 -0.00002 0.00000 -0.00124 -0.00124 0.00240 D8 2.89168 -0.00002 0.00000 -0.00101 -0.00101 2.89067 D9 -2.88592 0.00000 0.00000 -0.00101 -0.00101 -2.88693 D10 0.00213 -0.00001 0.00000 -0.00079 -0.00079 0.00134 D11 2.10794 0.00006 0.00000 0.00134 0.00134 2.10927 D12 -1.46218 0.00007 0.00000 0.00324 0.00324 -1.45894 D13 -0.59070 0.00002 0.00000 0.00506 0.00507 -0.58563 D14 1.50654 0.00002 0.00000 0.00532 0.00532 1.51186 D15 -2.77637 0.00002 0.00000 0.00519 0.00519 -2.77118 D16 2.98186 0.00001 0.00000 0.00337 0.00337 2.98523 D17 -1.20408 0.00001 0.00000 0.00362 0.00362 -1.20046 D18 0.79619 0.00001 0.00000 0.00349 0.00349 0.79968 D19 1.20380 0.00005 0.00000 0.00400 0.00400 1.20780 D20 -2.98214 0.00005 0.00000 0.00426 0.00426 -2.97789 D21 -0.98188 0.00005 0.00000 0.00413 0.00413 -0.97775 D22 0.98172 -0.00004 0.00000 0.00277 0.00277 0.98448 D23 -3.05707 -0.00002 0.00000 0.00248 0.00248 -3.05459 D24 -0.95685 -0.00004 0.00000 0.00244 0.00244 -0.95440 D25 3.09951 -0.00004 0.00000 0.00257 0.00257 3.10208 D26 -0.93927 -0.00001 0.00000 0.00227 0.00227 -0.93700 D27 1.16095 -0.00003 0.00000 0.00224 0.00224 1.16319 D28 -1.12789 -0.00003 0.00000 0.00228 0.00228 -1.12561 D29 1.11651 0.00000 0.00000 0.00198 0.00199 1.11849 D30 -3.06645 -0.00002 0.00000 0.00195 0.00195 -3.06450 D31 2.96678 0.00001 0.00000 0.00066 0.00066 2.96744 D32 0.07952 0.00001 0.00000 0.00047 0.00047 0.07998 D33 -0.61746 0.00003 0.00000 -0.00061 -0.00061 -0.61807 D34 2.77846 0.00003 0.00000 -0.00080 -0.00080 2.77766 D35 1.13108 -0.00003 0.00000 0.00057 0.00057 1.13164 D36 -1.75619 -0.00002 0.00000 0.00038 0.00038 -1.75581 D37 -1.52130 0.00001 0.00000 0.00521 0.00521 -1.51609 D38 2.76160 0.00002 0.00000 0.00507 0.00507 2.76668 D39 0.57763 -0.00001 0.00000 0.00477 0.00477 0.58240 D40 1.18758 0.00004 0.00000 0.00398 0.00398 1.19156 D41 -0.81270 0.00005 0.00000 0.00385 0.00384 -0.80886 D42 -2.99667 0.00002 0.00000 0.00354 0.00354 -2.99313 D43 2.96711 -0.00003 0.00000 0.00427 0.00427 2.97139 D44 0.96683 -0.00002 0.00000 0.00414 0.00414 0.97097 D45 -1.21714 -0.00005 0.00000 0.00384 0.00384 -1.21330 D46 -0.98573 0.00003 0.00000 0.00275 0.00275 -0.98298 D47 3.05356 0.00002 0.00000 0.00272 0.00272 3.05629 D48 0.95392 0.00002 0.00000 0.00248 0.00248 0.95641 D49 -3.10264 -0.00001 0.00000 0.00259 0.00259 -3.10006 D50 0.93665 -0.00001 0.00000 0.00256 0.00256 0.93921 D51 -1.16299 -0.00001 0.00000 0.00232 0.00232 -1.16067 D52 1.12503 0.00003 0.00000 0.00237 0.00237 1.12740 D53 -1.11887 0.00002 0.00000 0.00235 0.00234 -1.11652 D54 3.06468 0.00002 0.00000 0.00211 0.00210 3.06678 D55 -1.60792 -0.00009 0.00000 0.00121 0.00121 -1.60671 D56 0.00908 0.00000 0.00000 -0.00650 -0.00650 0.00258 D57 -2.06442 -0.00001 0.00000 -0.00701 -0.00701 -2.07143 D58 2.18864 -0.00001 0.00000 -0.00682 -0.00682 2.18182 D59 2.08497 -0.00002 0.00000 -0.00719 -0.00719 2.07778 D60 0.01147 -0.00002 0.00000 -0.00770 -0.00770 0.00377 D61 -2.01865 -0.00003 0.00000 -0.00751 -0.00751 -2.02617 D62 -2.16852 -0.00001 0.00000 -0.00704 -0.00704 -2.17556 D63 2.04117 -0.00001 0.00000 -0.00755 -0.00755 2.03362 D64 0.01104 -0.00002 0.00000 -0.00736 -0.00736 0.00368 D65 -0.16083 0.00002 0.00000 -0.00054 -0.00054 -0.16137 D66 2.98830 0.00001 0.00000 -0.00064 -0.00064 2.98766 D67 0.15952 0.00000 0.00000 -0.00008 -0.00008 0.15945 D68 -2.98991 0.00000 0.00000 -0.00022 -0.00022 -2.99013 D69 0.00265 0.00000 0.00000 -0.00319 -0.00319 -0.00054 D70 -1.79287 -0.00001 0.00000 -0.00210 -0.00210 -1.79497 D71 1.82019 0.00003 0.00000 -0.00207 -0.00207 1.81812 D72 1.80087 -0.00003 0.00000 -0.00275 -0.00275 1.79813 D73 0.00536 -0.00003 0.00000 -0.00166 -0.00166 0.00370 D74 -2.66477 0.00001 0.00000 -0.00163 -0.00163 -2.66640 D75 -1.81966 0.00000 0.00000 -0.00214 -0.00214 -1.82179 D76 2.66801 -0.00001 0.00000 -0.00105 -0.00105 2.66696 D77 -0.00211 0.00003 0.00000 -0.00102 -0.00102 -0.00313 D78 -0.72021 -0.00002 0.00000 -0.00006 -0.00006 -0.72027 D79 2.95378 -0.00004 0.00000 -0.00066 -0.00066 2.95312 D80 -1.83638 -0.00002 0.00000 0.00088 0.00088 -1.83550 D81 1.29675 -0.00001 0.00000 0.00099 0.00099 1.29774 D82 0.09870 -0.00003 0.00000 0.00099 0.00099 0.09969 D83 -3.05135 -0.00002 0.00000 0.00110 0.00110 -3.05025 D84 2.79901 -0.00001 0.00000 0.00142 0.00142 2.80043 D85 -0.35105 0.00000 0.00000 0.00153 0.00153 -0.34951 D86 1.83760 -0.00001 0.00000 0.00053 0.00053 1.83812 D87 -1.29520 -0.00002 0.00000 0.00069 0.00069 -1.29451 D88 -0.09516 -0.00002 0.00000 0.00070 0.00070 -0.09446 D89 3.05523 -0.00003 0.00000 0.00086 0.00086 3.05609 D90 -2.80242 0.00001 0.00000 0.00070 0.00070 -2.80172 D91 0.34797 0.00000 0.00000 0.00086 0.00086 0.34883 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010539 0.001800 NO RMS Displacement 0.002720 0.001200 NO Predicted change in Energy=-9.954933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287148 1.613691 0.296451 2 6 0 -0.990388 1.406346 -0.212931 3 6 0 0.786327 -0.667421 -0.265830 4 6 0 1.199539 0.547888 0.270671 5 1 0 0.642124 2.623613 0.483255 6 1 0 -1.648427 2.260961 -0.351183 7 1 0 1.527011 -1.444237 -0.440823 8 1 0 2.256162 0.737949 0.438902 9 6 0 -0.644232 -1.125712 -0.067745 10 1 0 -0.680356 -1.660969 0.890270 11 1 0 -0.920563 -1.862683 -0.829212 12 6 0 -1.657382 0.057754 -0.035573 13 1 0 -2.162765 0.076102 0.939086 14 1 0 -2.450663 -0.079384 -0.777983 15 8 0 1.678592 1.950381 -2.639573 16 6 0 0.461673 -0.013777 -2.413040 17 6 0 -0.444318 1.044959 -2.388781 18 1 0 0.249982 -1.037865 -2.689280 19 1 0 -1.495675 1.002035 -2.639184 20 6 0 1.805099 0.556234 -2.656796 21 8 0 2.864626 0.018756 -2.837415 22 6 0 0.320741 2.291080 -2.612591 23 8 0 -0.049806 3.426209 -2.748150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390885 0.000000 3 C 2.401835 2.731304 0.000000 4 C 1.403231 2.401375 1.391242 0.000000 5 H 1.086667 2.152094 3.378287 2.159754 0.000000 6 H 2.141223 1.087426 3.809295 3.381157 2.464634 7 H 3.381088 3.809863 1.087511 2.140566 4.264311 8 H 2.159684 3.378125 2.152238 1.086682 2.482502 9 C 2.916237 2.559730 1.515179 2.512957 4.001968 10 H 3.465846 3.274385 2.115387 2.965967 4.502473 11 H 3.848488 3.327346 2.158593 3.393439 4.928632 12 C 2.512445 1.514938 2.559416 2.914792 3.484328 13 H 2.962977 2.114512 3.271359 3.460411 3.816411 14 H 3.393600 2.158490 3.329593 3.849301 4.296771 15 O 3.266453 3.648015 3.644678 3.265884 3.358506 16 C 3.165510 2.994279 2.267855 2.839405 3.921341 17 C 2.840593 2.272249 2.992265 3.165759 3.452693 18 H 3.993335 3.693912 2.509583 3.489639 4.860573 19 H 3.488630 2.511073 3.691535 3.992203 4.116956 20 C 3.484833 3.809188 2.872620 2.989455 3.935287 21 O 4.359854 4.865640 3.376865 3.565487 4.769868 22 C 2.987057 2.874053 3.804837 3.481982 3.130195 23 O 3.559263 3.375185 4.859921 4.354179 3.400721 6 7 8 9 10 6 H 0.000000 7 H 4.880567 0.000000 8 H 4.264928 2.463232 0.000000 9 C 3.543768 2.225971 3.484568 0.000000 10 H 4.226098 2.586745 3.818597 1.097997 0.000000 11 H 4.214586 2.513277 4.296858 1.095134 1.747858 12 C 2.225716 3.544089 4.000453 1.558236 2.183065 13 H 2.589004 4.222562 4.496125 2.182660 2.284149 14 H 2.510569 4.218814 4.929812 2.205092 2.901459 15 O 4.049968 4.047333 3.358658 4.633806 5.573713 16 C 3.725346 2.659098 3.452370 2.821318 3.863849 17 C 2.660891 3.725154 3.922070 3.184177 4.257926 18 H 4.466867 2.617538 4.118713 2.771242 3.750596 19 H 2.615947 4.466953 4.860107 3.444497 4.495930 20 C 4.488740 2.998292 3.133660 3.940983 4.865712 21 O 5.619295 3.110179 3.409064 4.614430 5.411470 22 C 2.998748 4.486007 3.933151 4.368281 5.375027 23 O 3.107868 5.615278 4.764612 5.315815 6.286102 11 12 13 14 15 11 H 0.000000 12 C 2.204732 0.000000 13 H 2.903246 1.098048 0.000000 14 H 2.350316 1.095114 1.747967 0.000000 15 O 4.957062 4.635900 5.574562 4.963487 0.000000 16 C 2.799561 3.185571 4.258228 3.340571 2.321664 17 C 3.333684 2.825542 3.868649 2.807888 2.321514 18 H 2.347414 3.446822 4.497479 3.444593 3.312553 19 H 3.437057 2.774276 3.755846 2.354897 3.312903 20 C 4.076819 4.371277 5.376322 4.695259 1.399981 21 O 4.679780 5.319812 6.288077 5.701157 2.275301 22 C 4.687752 3.942301 4.867066 4.082348 1.400201 23 O 5.693234 4.613985 5.411425 4.683466 2.275350 16 17 18 19 20 16 C 0.000000 17 C 1.393675 0.000000 18 H 1.081608 2.215966 0.000000 19 H 2.216805 1.081618 2.685334 0.000000 20 C 1.479569 2.317447 2.227239 3.330789 0.000000 21 O 2.440356 3.493347 2.823961 4.474188 1.201709 22 C 2.317768 1.479264 3.330580 2.227490 2.283629 23 O 3.493911 2.440315 4.474516 2.824718 3.418446 21 22 23 21 O 0.000000 22 C 3.418385 0.000000 23 O 4.484709 1.201748 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933194 -0.703622 1.458933 2 6 0 1.314536 -1.364863 0.296220 3 6 0 1.307983 1.366431 0.299957 4 6 0 0.931232 0.699605 1.461402 5 1 0 0.425969 -1.245425 2.252669 6 1 0 1.162830 -2.439386 0.226363 7 1 0 1.154158 2.441162 0.236938 8 1 0 0.423514 1.237071 2.257789 9 6 0 2.396377 0.783787 -0.578504 10 1 0 3.354959 1.149900 -0.187761 11 1 0 2.321241 1.179548 -1.596858 12 6 0 2.401150 -0.774441 -0.578828 13 1 0 3.360719 -1.134240 -0.184517 14 1 0 2.332201 -1.170743 -1.597389 15 8 0 -2.068734 -0.002979 0.378544 16 6 0 -0.383006 0.698339 -1.055541 17 6 0 -0.382217 -0.695331 -1.058724 18 1 0 -0.007971 1.345503 -1.836824 19 1 0 -0.003983 -1.339825 -1.840685 20 6 0 -1.510710 1.140308 -0.205794 21 8 0 -1.941675 2.239780 0.016769 22 6 0 -1.506283 -1.143316 -0.207838 23 8 0 -1.931738 -2.244918 0.015008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241920 0.8476951 0.6466483 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3588368148 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000559 -0.000030 -0.000087 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683394879 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 -0.000066568 0.000010976 0.000076607 2 6 -0.000007993 0.000026168 0.000021403 3 6 0.000069531 -0.000009657 0.000281421 4 6 0.000010177 -0.000101192 -0.000005774 5 1 -0.000004568 -0.000007191 0.000011544 6 1 0.000021730 0.000068255 0.000071293 7 1 -0.000029770 -0.000012095 -0.000065366 8 1 -0.000009758 -0.000000090 -0.000015390 9 6 0.000023121 0.000056162 -0.000132647 10 1 0.000002291 0.000021317 0.000001542 11 1 0.000025849 -0.000013405 -0.000008679 12 6 0.000025647 -0.000006663 -0.000002530 13 1 -0.000041714 0.000004693 -0.000027134 14 1 0.000027811 -0.000000301 -0.000049725 15 8 -0.000003217 0.000006844 -0.000042224 16 6 -0.000063808 0.000075886 -0.000277928 17 6 -0.000052380 -0.000091787 0.000048725 18 1 0.000047330 -0.000079817 0.000045194 19 1 -0.000018286 0.000010148 -0.000001988 20 6 -0.000019288 0.000009269 0.000035347 21 8 0.000030126 0.000001997 0.000041748 22 6 0.000034423 0.000031486 0.000029889 23 8 -0.000000686 -0.000001005 -0.000035329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281421 RMS 0.000062963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104599 RMS 0.000028335 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02595 0.00131 0.00301 0.01127 0.01276 Eigenvalues --- 0.01319 0.01526 0.01556 0.01675 0.01864 Eigenvalues --- 0.02221 0.02275 0.02665 0.03025 0.03202 Eigenvalues --- 0.03613 0.03924 0.04245 0.04448 0.04563 Eigenvalues --- 0.04660 0.04842 0.05660 0.06185 0.08056 Eigenvalues --- 0.08280 0.08591 0.09045 0.09346 0.11097 Eigenvalues --- 0.11328 0.11535 0.11835 0.13394 0.13695 Eigenvalues --- 0.15053 0.17059 0.19077 0.21445 0.23639 Eigenvalues --- 0.24719 0.25181 0.25515 0.27609 0.28132 Eigenvalues --- 0.29151 0.30163 0.31483 0.31740 0.32426 Eigenvalues --- 0.32925 0.33121 0.33937 0.35822 0.35874 Eigenvalues --- 0.35961 0.36406 0.45024 0.46442 0.49879 Eigenvalues --- 0.52837 0.93152 0.941711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R2 D79 D74 1 0.52621 0.49334 0.16933 -0.16048 -0.15749 D2 D33 D39 D37 D76 1 -0.13048 0.12514 -0.12054 -0.11960 0.11778 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05069 -0.07147 0.00007 -0.02595 2 R2 -0.03871 0.16933 -0.00002 0.00131 3 R3 -0.00022 -0.00067 -0.00002 0.00301 4 R4 0.00209 0.00127 0.00001 0.01127 5 R5 0.02279 -0.01384 -0.00001 0.01276 6 R6 -0.39095 0.49334 -0.00004 0.01319 7 R7 0.05814 -0.06415 0.00002 0.01526 8 R8 0.00235 0.00002 -0.00002 0.01556 9 R9 0.01658 0.00365 -0.00001 0.01675 10 R10 -0.47278 0.52621 -0.00001 0.01864 11 R11 -0.00023 0.00299 0.00000 0.02221 12 R12 -0.05266 0.09159 0.00001 0.02275 13 R13 -0.00178 -0.00017 -0.00001 0.02665 14 R14 0.00063 0.00009 0.00000 0.03025 15 R15 0.00168 0.02673 0.00000 0.03202 16 R16 -0.00181 0.00072 0.00000 0.03613 17 R17 0.00064 0.00286 -0.00001 0.03924 18 R18 0.00445 0.00553 0.00000 0.04245 19 R19 0.00355 0.00214 0.00001 0.04448 20 R20 0.06402 -0.09798 0.00000 0.04563 21 R21 0.00878 0.00012 0.00001 0.04660 22 R22 0.01695 -0.01176 0.00003 0.04842 23 R23 0.00659 -0.00680 -0.00001 0.05660 24 R24 0.01465 -0.00566 0.00002 0.06185 25 R25 -0.00179 0.00027 -0.00002 0.08056 26 R26 -0.00181 0.00163 -0.00001 0.08280 27 A1 -0.01405 0.00206 0.00002 0.08591 28 A2 0.00609 0.01538 0.00001 0.09045 29 A3 0.02045 -0.01310 -0.00001 0.09346 30 A4 -0.00551 0.05017 0.00001 0.11097 31 A5 -0.04069 0.03753 -0.00003 0.11328 32 A6 0.02594 -0.09255 -0.00002 0.11535 33 A7 -0.01280 -0.02100 0.00000 0.11835 34 A8 0.07705 -0.06364 0.00004 0.13394 35 A9 0.03462 0.00057 -0.00002 0.13695 36 A10 -0.00533 -0.00329 0.00000 0.15053 37 A11 -0.04031 0.02440 0.00007 0.17059 38 A12 0.05331 -0.10320 0.00002 0.19077 39 A13 -0.01100 0.03019 -0.00005 0.21445 40 A14 0.02716 0.00397 0.00002 0.23639 41 A15 0.04947 -0.01611 -0.00003 0.24719 42 A16 -0.00641 0.02121 -0.00002 0.25181 43 A17 0.01486 -0.01386 -0.00010 0.25515 44 A18 0.00416 -0.00209 -0.00002 0.27609 45 A19 -0.05523 0.08762 0.00008 0.28132 46 A20 0.00750 -0.00923 -0.00003 0.29151 47 A21 -0.00393 -0.00012 0.00001 0.30163 48 A22 -0.01292 0.02183 -0.00001 0.31483 49 A23 0.00603 0.00206 -0.00002 0.31740 50 A24 0.00628 -0.00637 0.00007 0.32426 51 A25 -0.00114 -0.00961 0.00000 0.32925 52 A26 -0.00637 0.02952 0.00002 0.33121 53 A27 0.00588 -0.01485 -0.00005 0.33937 54 A28 -0.00630 -0.00664 -0.00003 0.35822 55 A29 0.00387 -0.00677 0.00001 0.35874 56 A30 -0.00267 0.00132 -0.00002 0.35961 57 A31 0.00703 -0.00567 -0.00006 0.36406 58 A32 0.01581 -0.01051 0.00022 0.45024 59 A33 0.00451 0.00594 0.00013 0.46442 60 A34 0.09444 -0.05722 -0.00011 0.49879 61 A35 0.04373 -0.03876 0.00007 0.52837 62 A36 -0.04226 0.00441 0.00001 0.93152 63 A37 -0.01209 0.01630 0.00001 0.94171 64 A38 -0.01595 0.02382 0.000001000.00000 65 A39 0.03361 -0.01667 0.000001000.00000 66 A40 0.06981 -0.06160 0.000001000.00000 67 A41 0.04791 -0.06932 0.000001000.00000 68 A42 -0.04429 0.00453 0.000001000.00000 69 A43 -0.00395 0.01862 0.000001000.00000 70 A44 -0.02457 0.04788 0.000001000.00000 71 A45 -0.02047 0.05993 0.000001000.00000 72 A46 0.00617 -0.00831 0.000001000.00000 73 A47 0.00069 0.00501 0.000001000.00000 74 A48 -0.00683 0.00332 0.000001000.00000 75 A49 0.00222 -0.00854 0.000001000.00000 76 A50 0.00271 0.00286 0.000001000.00000 77 A51 -0.00493 0.00583 0.000001000.00000 78 D1 -0.04159 0.03201 0.000001000.00000 79 D2 0.10991 -0.13048 0.000001000.00000 80 D3 0.06396 -0.08487 0.000001000.00000 81 D4 0.01647 0.04918 0.000001000.00000 82 D5 0.16797 -0.11331 0.000001000.00000 83 D6 0.12203 -0.06770 0.000001000.00000 84 D7 -0.00334 0.00801 0.000001000.00000 85 D8 0.05247 0.03084 0.000001000.00000 86 D9 -0.05910 -0.01333 0.000001000.00000 87 D10 -0.00329 0.00949 0.000001000.00000 88 D11 0.11755 -0.11653 0.000001000.00000 89 D12 -0.03650 0.05502 0.000001000.00000 90 D13 -0.10344 0.11175 0.000001000.00000 91 D14 -0.09855 0.11114 0.000001000.00000 92 D15 -0.09019 0.09288 0.000001000.00000 93 D16 0.04249 -0.06398 0.000001000.00000 94 D17 0.04738 -0.06459 0.000001000.00000 95 D18 0.05574 -0.08285 0.000001000.00000 96 D19 -0.06078 0.01170 0.000001000.00000 97 D20 -0.05589 0.01109 0.000001000.00000 98 D21 -0.04753 -0.00717 0.000001000.00000 99 D22 -0.00035 0.05373 0.000001000.00000 100 D23 -0.01274 0.03069 0.000001000.00000 101 D24 -0.02328 0.06452 0.000001000.00000 102 D25 0.02198 0.06383 0.000001000.00000 103 D26 0.00959 0.04078 0.000001000.00000 104 D27 -0.00095 0.07462 0.000001000.00000 105 D28 0.02891 0.03188 0.000001000.00000 106 D29 0.01652 0.00884 0.000001000.00000 107 D30 0.00598 0.04267 0.000001000.00000 108 D31 0.03631 -0.00986 0.000001000.00000 109 D32 -0.02126 -0.03101 0.000001000.00000 110 D33 -0.10710 0.12514 0.000001000.00000 111 D34 -0.16468 0.10399 0.000001000.00000 112 D35 -0.02701 0.04999 0.000001000.00000 113 D36 -0.08459 0.02883 0.000001000.00000 114 D37 0.09573 -0.11960 0.000001000.00000 115 D38 0.08646 -0.11687 0.000001000.00000 116 D39 0.10075 -0.12054 0.000001000.00000 117 D40 -0.04282 0.00409 0.000001000.00000 118 D41 -0.05210 0.00682 0.000001000.00000 119 D42 -0.03780 0.00315 0.000001000.00000 120 D43 0.01209 0.00564 0.000001000.00000 121 D44 0.00281 0.00837 0.000001000.00000 122 D45 0.01711 0.00470 0.000001000.00000 123 D46 0.02936 -0.01731 0.000001000.00000 124 D47 0.03654 -0.00099 0.000001000.00000 125 D48 0.03434 -0.01304 0.000001000.00000 126 D49 0.01276 0.01339 0.000001000.00000 127 D50 0.01995 0.02971 0.000001000.00000 128 D51 0.01774 0.01766 0.000001000.00000 129 D52 0.00900 -0.01479 0.000001000.00000 130 D53 0.01618 0.00153 0.000001000.00000 131 D54 0.01398 -0.01052 0.000001000.00000 132 D55 0.20327 -0.05426 0.000001000.00000 133 D56 -0.00077 0.00225 0.000001000.00000 134 D57 -0.00673 0.00681 0.000001000.00000 135 D58 -0.01611 0.01707 0.000001000.00000 136 D59 0.00469 0.00018 0.000001000.00000 137 D60 -0.00127 0.00475 0.000001000.00000 138 D61 -0.01064 0.01500 0.000001000.00000 139 D62 0.01519 -0.00676 0.000001000.00000 140 D63 0.00923 -0.00220 0.000001000.00000 141 D64 -0.00014 0.00806 0.000001000.00000 142 D65 0.04358 0.02665 0.000001000.00000 143 D66 0.04049 0.02350 0.000001000.00000 144 D67 -0.04181 -0.05937 0.000001000.00000 145 D68 -0.04244 -0.04092 0.000001000.00000 146 D69 -0.01602 -0.01095 0.000001000.00000 147 D70 -0.11601 0.08320 0.000001000.00000 148 D71 0.04969 -0.08800 0.000001000.00000 149 D72 0.09347 -0.08044 0.000001000.00000 150 D73 -0.00652 0.01371 0.000001000.00000 151 D74 0.15918 -0.15749 0.000001000.00000 152 D75 -0.06208 0.02363 0.000001000.00000 153 D76 -0.16207 0.11778 0.000001000.00000 154 D77 0.00363 -0.05342 0.000001000.00000 155 D78 0.06879 -0.04747 0.000001000.00000 156 D79 0.24211 -0.16048 0.000001000.00000 157 D80 -0.04870 0.02402 0.000001000.00000 158 D81 -0.04518 0.02755 0.000001000.00000 159 D82 -0.03001 0.01970 0.000001000.00000 160 D83 -0.02649 0.02324 0.000001000.00000 161 D84 -0.18203 0.10946 0.000001000.00000 162 D85 -0.17851 0.11299 0.000001000.00000 163 D86 0.07801 0.02891 0.000001000.00000 164 D87 0.07867 0.00821 0.000001000.00000 165 D88 0.02406 0.06898 0.000001000.00000 166 D89 0.02471 0.04828 0.000001000.00000 167 D90 0.18353 -0.07550 0.000001000.00000 168 D91 0.18419 -0.09619 0.000001000.00000 RFO step: Lambda0=1.772521670D-07 Lambda=-9.30453375D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121803 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62839 0.00001 0.00000 0.00033 0.00033 2.62873 R2 2.65172 0.00007 0.00000 -0.00019 -0.00019 2.65153 R3 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R4 2.05494 0.00000 0.00000 0.00002 0.00002 2.05496 R5 2.86282 -0.00004 0.00000 0.00018 0.00018 2.86300 R6 4.29393 0.00004 0.00000 -0.00356 -0.00356 4.29037 R7 2.62907 -0.00006 0.00000 -0.00009 -0.00009 2.62898 R8 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R9 2.86327 -0.00008 0.00000 -0.00018 -0.00018 2.86310 R10 4.28562 0.00010 0.00000 0.00138 0.00138 4.28700 R11 2.05353 -0.00001 0.00000 -0.00001 -0.00001 2.05352 R12 8.44116 0.00006 0.00000 -0.00283 -0.00283 8.43832 R13 2.07491 -0.00001 0.00000 0.00002 0.00002 2.07494 R14 2.06950 0.00000 0.00000 -0.00003 -0.00003 2.06948 R15 2.94464 -0.00001 0.00000 -0.00001 -0.00001 2.94463 R16 2.07501 0.00000 0.00000 -0.00003 -0.00003 2.07498 R17 2.06947 0.00001 0.00000 0.00000 0.00000 2.06947 R18 2.64558 -0.00001 0.00000 0.00019 0.00019 2.64577 R19 2.64600 -0.00002 0.00000 -0.00026 -0.00026 2.64573 R20 2.63366 0.00001 0.00000 0.00021 0.00021 2.63387 R21 2.04394 0.00001 0.00000 -0.00001 -0.00001 2.04393 R22 2.79598 0.00000 0.00000 -0.00022 -0.00022 2.79575 R23 2.04396 0.00002 0.00000 0.00005 0.00005 2.04401 R24 2.79540 0.00004 0.00000 0.00036 0.00036 2.79576 R25 2.27090 0.00002 0.00000 0.00002 0.00002 2.27092 R26 2.27097 0.00000 0.00000 -0.00001 -0.00001 2.27096 A1 2.06833 -0.00001 0.00000 -0.00008 -0.00008 2.06826 A2 2.09618 0.00000 0.00000 -0.00009 -0.00009 2.09609 A3 2.09053 0.00000 0.00000 0.00005 0.00005 2.09058 A4 2.07741 -0.00002 0.00000 -0.00037 -0.00037 2.07704 A5 2.08774 -0.00001 0.00000 -0.00007 -0.00007 2.08768 A6 1.72507 0.00008 0.00000 0.00066 0.00066 1.72573 A7 2.03540 0.00003 0.00000 -0.00006 -0.00006 2.03534 A8 1.72003 0.00000 0.00000 0.00035 0.00035 1.72038 A9 1.64721 -0.00009 0.00000 0.00014 0.00014 1.64735 A10 2.07572 0.00001 0.00000 0.00023 0.00023 2.07595 A11 2.08774 0.00001 0.00000 -0.00008 -0.00008 2.08766 A12 1.72729 0.00007 0.00000 0.00004 0.00004 1.72734 A13 2.03535 0.00000 0.00000 0.00002 0.00002 2.03537 A14 1.72240 -0.00001 0.00000 -0.00026 -0.00026 1.72215 A15 1.64667 -0.00010 0.00000 -0.00019 -0.00019 1.64648 A16 2.06855 0.00000 0.00000 -0.00005 -0.00005 2.06850 A17 2.09040 0.00000 0.00000 0.00003 0.00003 2.09043 A18 2.09587 0.00000 0.00000 0.00011 0.00011 2.09598 A19 0.69033 -0.00001 0.00000 -0.00053 -0.00053 0.68980 A20 1.86772 -0.00001 0.00000 -0.00016 -0.00016 1.86756 A21 1.92930 -0.00003 0.00000 0.00012 0.00012 1.92942 A22 1.96802 0.00004 0.00000 0.00001 0.00001 1.96803 A23 1.84452 0.00001 0.00000 0.00001 0.00001 1.84453 A24 1.90799 -0.00002 0.00000 -0.00012 -0.00012 1.90787 A25 1.94056 0.00002 0.00000 0.00013 0.00013 1.94069 A26 1.96862 -0.00001 0.00000 -0.00015 -0.00015 1.96847 A27 1.86678 0.00001 0.00000 0.00021 0.00021 1.86700 A28 1.92948 -0.00001 0.00000 -0.00006 -0.00006 1.92942 A29 1.90739 0.00000 0.00000 0.00012 0.00012 1.90751 A30 1.94108 0.00001 0.00000 -0.00010 -0.00010 1.94098 A31 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A32 1.90729 -0.00001 0.00000 0.00004 0.00004 1.90732 A33 1.87081 -0.00001 0.00000 -0.00052 -0.00052 1.87029 A34 1.56773 -0.00001 0.00000 -0.00050 -0.00050 1.56723 A35 1.70827 0.00000 0.00000 -0.00079 -0.00079 1.70748 A36 2.20991 0.00001 0.00000 0.00043 0.00042 2.21034 A37 1.87597 0.00000 0.00000 0.00023 0.00023 1.87619 A38 2.09486 0.00000 0.00000 0.00020 0.00020 2.09506 A39 1.86891 0.00000 0.00000 0.00054 0.00054 1.86945 A40 1.56520 -0.00001 0.00000 0.00072 0.00072 1.56592 A41 1.70641 0.00003 0.00000 0.00117 0.00117 1.70758 A42 2.21144 0.00002 0.00000 -0.00022 -0.00022 2.21122 A43 1.87664 -0.00002 0.00000 -0.00032 -0.00032 1.87632 A44 2.09569 -0.00001 0.00000 -0.00061 -0.00062 2.09508 A45 0.72313 -0.00001 0.00000 0.00094 0.00094 0.72407 A46 1.87504 0.00002 0.00000 -0.00002 -0.00002 1.87503 A47 2.12577 -0.00001 0.00000 -0.00014 -0.00014 2.12563 A48 2.28235 0.00000 0.00000 0.00015 0.00015 2.28250 A49 1.87495 0.00001 0.00000 0.00013 0.00013 1.87509 A50 2.12548 0.00000 0.00000 0.00010 0.00010 2.12557 A51 2.28272 -0.00001 0.00000 -0.00023 -0.00023 2.28249 D1 -2.96531 0.00000 0.00000 -0.00029 -0.00028 -2.96559 D2 0.61584 -0.00001 0.00000 0.00097 0.00097 0.61682 D3 -1.13317 0.00005 0.00000 0.00042 0.00042 -1.13275 D4 -0.07682 -0.00001 0.00000 -0.00081 -0.00081 -0.07763 D5 -2.77885 -0.00003 0.00000 0.00045 0.00045 -2.77840 D6 1.75532 0.00004 0.00000 -0.00010 -0.00010 1.75522 D7 0.00240 -0.00001 0.00000 -0.00147 -0.00147 0.00092 D8 2.89067 -0.00002 0.00000 -0.00107 -0.00107 2.88960 D9 -2.88693 0.00000 0.00000 -0.00093 -0.00093 -2.88786 D10 0.00134 -0.00001 0.00000 -0.00053 -0.00053 0.00081 D11 2.10927 0.00006 0.00000 0.00203 0.00203 2.11131 D12 -1.45894 0.00007 0.00000 0.00081 0.00081 -1.45813 D13 -0.58563 0.00001 0.00000 0.00083 0.00083 -0.58480 D14 1.51186 0.00002 0.00000 0.00104 0.00104 1.51290 D15 -2.77118 0.00002 0.00000 0.00112 0.00112 -2.77006 D16 2.98523 0.00001 0.00000 0.00214 0.00214 2.98737 D17 -1.20046 0.00001 0.00000 0.00234 0.00234 -1.19812 D18 0.79968 0.00001 0.00000 0.00243 0.00243 0.80211 D19 1.20780 0.00005 0.00000 0.00167 0.00167 1.20948 D20 -2.97789 0.00005 0.00000 0.00188 0.00188 -2.97601 D21 -0.97775 0.00005 0.00000 0.00197 0.00197 -0.97578 D22 0.98448 -0.00004 0.00000 0.00126 0.00126 0.98574 D23 -3.05459 -0.00002 0.00000 0.00143 0.00143 -3.05316 D24 -0.95440 -0.00003 0.00000 0.00101 0.00101 -0.95339 D25 3.10208 -0.00004 0.00000 0.00114 0.00114 3.10322 D26 -0.93700 -0.00002 0.00000 0.00132 0.00132 -0.93568 D27 1.16319 -0.00003 0.00000 0.00090 0.00090 1.16409 D28 -1.12561 -0.00003 0.00000 0.00117 0.00117 -1.12444 D29 1.11849 0.00000 0.00000 0.00135 0.00135 1.11984 D30 -3.06450 -0.00002 0.00000 0.00093 0.00093 -3.06358 D31 2.96744 0.00000 0.00000 -0.00022 -0.00022 2.96722 D32 0.07998 0.00000 0.00000 -0.00061 -0.00061 0.07937 D33 -0.61807 0.00004 0.00000 0.00020 0.00020 -0.61787 D34 2.77766 0.00004 0.00000 -0.00019 -0.00019 2.77746 D35 1.13164 -0.00004 0.00000 -0.00002 -0.00002 1.13163 D36 -1.75581 -0.00003 0.00000 -0.00041 -0.00041 -1.75622 D37 -1.51609 0.00000 0.00000 0.00180 0.00180 -1.51429 D38 2.76668 0.00000 0.00000 0.00183 0.00183 2.76850 D39 0.58240 -0.00002 0.00000 0.00156 0.00156 0.58396 D40 1.19156 0.00004 0.00000 0.00227 0.00227 1.19383 D41 -0.80886 0.00005 0.00000 0.00229 0.00229 -0.80657 D42 -2.99313 0.00002 0.00000 0.00202 0.00202 -2.99111 D43 2.97139 -0.00003 0.00000 0.00188 0.00188 2.97327 D44 0.97097 -0.00002 0.00000 0.00191 0.00191 0.97288 D45 -1.21330 -0.00004 0.00000 0.00164 0.00164 -1.21166 D46 -0.98298 0.00002 0.00000 0.00146 0.00146 -0.98152 D47 3.05629 0.00001 0.00000 0.00132 0.00132 3.05761 D48 0.95641 0.00002 0.00000 0.00126 0.00126 0.95766 D49 -3.10006 -0.00001 0.00000 0.00127 0.00127 -3.09879 D50 0.93921 -0.00002 0.00000 0.00114 0.00114 0.94035 D51 -1.16067 -0.00001 0.00000 0.00107 0.00107 -1.15960 D52 1.12740 0.00002 0.00000 0.00134 0.00133 1.12873 D53 -1.11652 0.00001 0.00000 0.00120 0.00120 -1.11532 D54 3.06678 0.00002 0.00000 0.00114 0.00114 3.06792 D55 -1.60671 -0.00008 0.00000 0.00012 0.00012 -1.60659 D56 0.00258 0.00001 0.00000 -0.00185 -0.00185 0.00073 D57 -2.07143 0.00000 0.00000 -0.00211 -0.00211 -2.07353 D58 2.18182 -0.00001 0.00000 -0.00212 -0.00212 2.17970 D59 2.07778 0.00000 0.00000 -0.00212 -0.00212 2.07566 D60 0.00377 -0.00001 0.00000 -0.00238 -0.00238 0.00140 D61 -2.02617 -0.00002 0.00000 -0.00239 -0.00239 -2.02856 D62 -2.17556 0.00001 0.00000 -0.00211 -0.00211 -2.17767 D63 2.03362 0.00000 0.00000 -0.00237 -0.00237 2.03125 D64 0.00368 -0.00001 0.00000 -0.00238 -0.00238 0.00129 D65 -0.16137 0.00003 0.00000 0.00056 0.00056 -0.16081 D66 2.98766 0.00002 0.00000 0.00062 0.00062 2.98828 D67 0.15945 -0.00001 0.00000 -0.00005 -0.00005 0.15940 D68 -2.99013 0.00001 0.00000 -0.00012 -0.00012 -2.99024 D69 -0.00054 0.00000 0.00000 -0.00159 -0.00159 -0.00213 D70 -1.79497 0.00000 0.00000 -0.00290 -0.00290 -1.79787 D71 1.81812 0.00003 0.00000 -0.00018 -0.00018 1.81794 D72 1.79813 -0.00002 0.00000 -0.00249 -0.00249 1.79564 D73 0.00370 -0.00002 0.00000 -0.00380 -0.00380 -0.00010 D74 -2.66640 0.00001 0.00000 -0.00108 -0.00108 -2.66748 D75 -1.82179 0.00000 0.00000 -0.00059 -0.00059 -1.82238 D76 2.66696 0.00000 0.00000 -0.00190 -0.00190 2.66506 D77 -0.00313 0.00003 0.00000 0.00082 0.00082 -0.00231 D78 -0.72027 -0.00001 0.00000 0.00100 0.00100 -0.71927 D79 2.95312 -0.00003 0.00000 -0.00113 -0.00113 2.95199 D80 -1.83550 -0.00003 0.00000 -0.00007 -0.00007 -1.83557 D81 1.29774 -0.00002 0.00000 -0.00013 -0.00013 1.29761 D82 0.09969 -0.00004 0.00000 -0.00088 -0.00088 0.09881 D83 -3.05025 -0.00003 0.00000 -0.00094 -0.00094 -3.05120 D84 2.80043 -0.00001 0.00000 0.00095 0.00095 2.80137 D85 -0.34951 0.00000 0.00000 0.00088 0.00088 -0.34863 D86 1.83812 0.00000 0.00000 0.00045 0.00045 1.83857 D87 -1.29451 -0.00002 0.00000 0.00052 0.00052 -1.29399 D88 -0.09446 -0.00001 0.00000 -0.00050 -0.00050 -0.09496 D89 3.05609 -0.00003 0.00000 -0.00043 -0.00043 3.05566 D90 -2.80172 0.00000 0.00000 0.00188 0.00188 -2.79984 D91 0.34883 -0.00002 0.00000 0.00195 0.00195 0.35078 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004648 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-3.766344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286792 1.613556 0.296900 2 6 0 -0.990472 1.405921 -0.213528 3 6 0 0.786799 -0.667132 -0.265674 4 6 0 1.199682 0.548326 0.270623 5 1 0 0.641157 2.623571 0.484391 6 1 0 -1.648742 2.260501 -0.350981 7 1 0 1.527625 -1.443646 -0.441374 8 1 0 2.256241 0.738875 0.438667 9 6 0 -0.643430 -1.125887 -0.066997 10 1 0 -0.679203 -1.659462 0.891984 11 1 0 -0.919327 -1.864371 -0.827134 12 6 0 -1.657251 0.057047 -0.036691 13 1 0 -2.164330 0.075386 0.937071 14 1 0 -2.449170 -0.080707 -0.780443 15 8 0 1.679019 1.949637 -2.640140 16 6 0 0.460487 -0.013456 -2.413394 17 6 0 -0.444674 1.046103 -2.387740 18 1 0 0.247859 -1.037588 -2.688718 19 1 0 -1.495854 1.004385 -2.639210 20 6 0 1.804277 0.555279 -2.657400 21 8 0 2.863373 0.016992 -2.838193 22 6 0 0.321643 2.291568 -2.612139 23 8 0 -0.048051 3.427013 -2.747337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391062 0.000000 3 C 2.401673 2.731110 0.000000 4 C 1.403130 2.401384 1.391196 0.000000 5 H 1.086673 2.152203 3.378245 2.159696 0.000000 6 H 2.141163 1.087437 3.809222 3.381043 2.464408 7 H 3.381006 3.809562 1.087505 2.140664 4.264402 8 H 2.159605 3.378085 2.152257 1.086676 2.482472 9 C 2.915868 2.559680 1.515086 2.512776 4.001579 10 H 3.464090 3.273472 2.115196 2.964900 4.500429 11 H 3.848916 3.328120 2.158584 3.393579 4.929182 12 C 2.512629 1.515033 2.559346 2.915110 3.484430 13 H 2.963745 2.114744 3.272169 3.461849 3.816926 14 H 3.393624 2.158530 3.328720 3.848967 4.296865 15 O 3.267637 3.648322 3.644396 3.265881 3.360660 16 C 3.165918 2.993213 2.268585 2.840063 3.922208 17 C 2.839778 2.270366 2.992468 3.165215 3.452039 18 H 3.992994 3.691987 2.509749 3.489813 4.860802 19 H 3.488504 2.510094 3.692986 3.992622 4.116487 20 C 3.485771 3.808769 2.872264 2.989800 3.937198 21 O 4.360802 4.865194 3.376098 3.565799 4.772008 22 C 2.987211 2.873909 3.804757 3.481403 3.130625 23 O 3.559231 3.375375 4.859799 4.353362 3.400675 6 7 8 9 10 6 H 0.000000 7 H 4.880388 0.000000 8 H 4.264714 2.463484 0.000000 9 C 3.543857 2.225895 3.484412 0.000000 10 H 4.225054 2.587375 3.817637 1.098010 0.000000 11 H 4.215844 2.512647 4.296903 1.095119 1.747860 12 C 2.225771 3.543909 4.000785 1.558232 2.182985 13 H 2.588366 4.223517 4.497785 2.182738 2.284148 14 H 2.511250 4.217519 4.929385 2.205018 2.902113 15 O 4.051034 4.046216 3.358300 4.633970 5.573393 16 C 3.724684 2.659529 3.453258 2.821651 3.864422 17 C 2.659498 3.725205 3.921467 3.184791 4.258131 18 H 4.465367 2.617870 4.119461 2.770490 3.750680 19 H 2.614802 4.468195 4.860251 3.446877 4.498036 20 C 4.488951 2.997167 3.134264 3.940530 4.865273 21 O 5.619496 3.108445 3.409918 4.613390 5.410598 22 C 2.999369 4.485359 3.932041 4.368995 5.375055 23 O 3.108936 5.614583 4.763031 5.316728 6.286115 11 12 13 14 15 11 H 0.000000 12 C 2.204809 0.000000 13 H 2.902604 1.098034 0.000000 14 H 2.350331 1.095115 1.747957 0.000000 15 O 4.958331 4.635789 5.574996 4.962128 0.000000 16 C 2.801070 3.184102 4.257132 3.337238 2.321631 17 C 3.336412 2.824182 3.867024 2.805550 2.321670 18 H 2.347634 3.443969 4.494855 3.439637 3.312717 19 H 3.441767 2.774274 3.754955 2.353986 3.312600 20 C 4.077082 4.370186 5.375905 4.692468 1.400079 21 O 4.678963 5.318464 6.287593 5.697981 2.275310 22 C 4.690211 3.942339 4.867075 4.081692 1.400061 23 O 5.696055 4.614520 5.411738 4.683818 2.275280 16 17 18 19 20 16 C 0.000000 17 C 1.393786 0.000000 18 H 1.081601 2.216294 0.000000 19 H 2.216813 1.081646 2.685636 0.000000 20 C 1.479450 2.317629 2.227251 3.330599 0.000000 21 O 2.440337 3.493587 2.824074 4.474081 1.201717 22 C 2.317739 1.479453 3.330855 2.227301 2.283627 23 O 3.493845 2.440359 4.474781 2.824350 3.418488 21 22 23 21 O 0.000000 22 C 3.418361 0.000000 23 O 4.484739 1.201743 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933626 -0.705116 1.458515 2 6 0 1.313943 -1.365290 0.294649 3 6 0 1.308146 1.365806 0.301342 4 6 0 0.931205 0.698007 1.462111 5 1 0 0.427048 -1.247769 2.252093 6 1 0 1.162626 -2.439860 0.224496 7 1 0 1.153917 2.440499 0.238771 8 1 0 0.423363 1.234691 2.258937 9 6 0 2.396794 0.783969 -0.577178 10 1 0 3.355259 1.148465 -0.184606 11 1 0 2.323159 1.181829 -1.594809 12 6 0 2.400330 -0.774256 -0.580432 13 1 0 3.360035 -1.135676 -0.187978 14 1 0 2.329818 -1.168488 -1.599690 15 8 0 -2.069009 -0.001872 0.378199 16 6 0 -0.382644 0.698024 -1.055777 17 6 0 -0.382061 -0.695760 -1.058073 18 1 0 -0.006286 1.344998 -1.836572 19 1 0 -0.005476 -1.340635 -1.840555 20 6 0 -1.509960 1.140983 -0.206238 21 8 0 -1.940120 2.240778 0.016333 22 6 0 -1.506996 -1.142642 -0.207427 23 8 0 -1.933091 -2.243956 0.015589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242016 0.8477420 0.6466796 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3708851903 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000169 -0.000008 0.000194 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683395434 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000075867 0.000026181 0.000036903 2 6 -0.000002180 0.000015446 0.000003270 3 6 0.000073331 -0.000050806 0.000185690 4 6 0.000025733 -0.000072103 0.000027751 5 1 -0.000005301 -0.000010502 0.000010513 6 1 0.000010451 0.000053070 0.000056974 7 1 -0.000017781 -0.000004465 -0.000049724 8 1 -0.000005216 -0.000005109 -0.000006829 9 6 -0.000004458 0.000049165 -0.000077204 10 1 0.000000713 0.000011547 -0.000001545 11 1 0.000021568 -0.000004757 -0.000020685 12 6 0.000027493 0.000008439 -0.000017547 13 1 -0.000029652 0.000002539 -0.000022368 14 1 0.000019046 0.000007955 -0.000043046 15 8 0.000000346 0.000002705 -0.000025458 16 6 -0.000059317 0.000045266 -0.000138628 17 6 -0.000018731 -0.000046958 0.000001374 18 1 0.000037951 -0.000056099 -0.000002425 19 1 -0.000020668 -0.000007916 0.000030676 20 6 -0.000001054 0.000018845 0.000024988 21 8 0.000018594 -0.000000511 0.000029736 22 6 0.000004242 0.000012886 0.000028167 23 8 0.000000758 0.000005182 -0.000030581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185690 RMS 0.000041508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093441 RMS 0.000022987 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 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 --- -0.02675 0.00142 0.00308 0.01096 0.01271 Eigenvalues --- 0.01294 0.01514 0.01549 0.01689 0.01855 Eigenvalues --- 0.02222 0.02262 0.02653 0.03025 0.03204 Eigenvalues --- 0.03617 0.03924 0.04239 0.04448 0.04562 Eigenvalues --- 0.04641 0.04845 0.05665 0.06174 0.08042 Eigenvalues --- 0.08278 0.08588 0.09042 0.09347 0.11094 Eigenvalues --- 0.11324 0.11536 0.11833 0.13385 0.13690 Eigenvalues --- 0.15052 0.16984 0.19085 0.21423 0.23644 Eigenvalues --- 0.24689 0.25182 0.25477 0.27531 0.28103 Eigenvalues --- 0.29147 0.30171 0.31482 0.31737 0.32384 Eigenvalues --- 0.32925 0.33118 0.33922 0.35812 0.35874 Eigenvalues --- 0.35953 0.36391 0.44615 0.46342 0.49783 Eigenvalues --- 0.52814 0.93151 0.941701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R2 D74 1 0.53040 0.49221 -0.16826 0.16657 -0.16417 D2 D14 D13 D85 D33 1 -0.13291 0.12620 0.12586 0.12496 0.12425 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05067 -0.07088 0.00004 -0.02675 2 R2 -0.03867 0.16657 -0.00002 0.00142 3 R3 -0.00023 -0.00062 0.00000 0.00308 4 R4 0.00213 0.00023 0.00001 0.01096 5 R5 0.02280 -0.01343 0.00000 0.01271 6 R6 -0.39044 0.49221 0.00001 0.01294 7 R7 0.05822 -0.06633 0.00001 0.01514 8 R8 0.00236 0.00009 0.00001 0.01549 9 R9 0.01660 0.00241 -0.00001 0.01689 10 R10 -0.47319 0.53040 0.00000 0.01855 11 R11 -0.00023 0.00264 0.00000 0.02222 12 R12 -0.05214 0.09068 0.00000 0.02262 13 R13 -0.00179 0.00000 -0.00001 0.02653 14 R14 0.00064 -0.00012 0.00000 0.03025 15 R15 0.00168 0.02580 0.00000 0.03204 16 R16 -0.00180 0.00055 0.00000 0.03617 17 R17 0.00064 0.00265 -0.00001 0.03924 18 R18 0.00438 0.00641 0.00000 0.04239 19 R19 0.00362 0.00135 0.00001 0.04448 20 R20 0.06405 -0.09717 0.00000 0.04562 21 R21 0.00875 -0.00034 0.00000 0.04641 22 R22 0.01698 -0.01237 0.00002 0.04845 23 R23 0.00658 -0.00602 -0.00001 0.05665 24 R24 0.01463 -0.00479 0.00001 0.06174 25 R25 -0.00180 0.00025 -0.00003 0.08042 26 R26 -0.00181 0.00152 -0.00001 0.08278 27 A1 -0.01406 0.00370 0.00002 0.08588 28 A2 0.00614 0.01382 0.00000 0.09042 29 A3 0.02047 -0.01293 0.00000 0.09347 30 A4 -0.00552 0.04421 0.00001 0.11094 31 A5 -0.04073 0.03864 -0.00001 0.11324 32 A6 0.02577 -0.09164 -0.00001 0.11536 33 A7 -0.01284 -0.01673 0.00000 0.11833 34 A8 0.07698 -0.05701 0.00002 0.13385 35 A9 0.03469 -0.00492 0.00000 0.13690 36 A10 -0.00538 -0.00169 0.00000 0.15052 37 A11 -0.04033 0.02365 0.00006 0.16984 38 A12 0.05332 -0.09851 0.00001 0.19085 39 A13 -0.01096 0.02825 -0.00004 0.21423 40 A14 0.02726 0.00289 0.00000 0.23644 41 A15 0.04955 -0.01752 -0.00002 0.24689 42 A16 -0.00642 0.02039 -0.00001 0.25182 43 A17 0.01487 -0.01466 -0.00010 0.25477 44 A18 0.00414 -0.00108 0.00001 0.27531 45 A19 -0.05508 0.08109 0.00003 0.28103 46 A20 0.00754 -0.01066 -0.00003 0.29147 47 A21 -0.00393 0.00177 -0.00001 0.30171 48 A22 -0.01297 0.02216 -0.00001 0.31482 49 A23 0.00603 0.00114 -0.00002 0.31737 50 A24 0.00633 -0.00700 0.00005 0.32384 51 A25 -0.00116 -0.00905 0.00001 0.32925 52 A26 -0.00632 0.02905 0.00002 0.33118 53 A27 0.00583 -0.01352 -0.00005 0.33922 54 A28 -0.00631 -0.00731 -0.00002 0.35812 55 A29 0.00385 -0.00650 0.00001 0.35874 56 A30 -0.00266 0.00058 -0.00002 0.35953 57 A31 0.00704 -0.00523 -0.00005 0.36391 58 A32 0.01580 -0.01145 0.00021 0.44615 59 A33 0.00461 0.00297 0.00008 0.46342 60 A34 0.09464 -0.06039 -0.00007 0.49783 61 A35 0.04393 -0.04058 0.00003 0.52814 62 A36 -0.04239 0.00581 0.00000 0.93151 63 A37 -0.01204 0.01688 0.00001 0.94170 64 A38 -0.01583 0.02556 0.000001000.00000 65 A39 0.03351 -0.01456 0.000001000.00000 66 A40 0.06972 -0.05652 0.000001000.00000 67 A41 0.04775 -0.06088 0.000001000.00000 68 A42 -0.04440 0.00597 0.000001000.00000 69 A43 -0.00402 0.01722 0.000001000.00000 70 A44 -0.02463 0.04063 0.000001000.00000 71 A45 -0.02070 0.06704 0.000001000.00000 72 A46 0.00613 -0.00846 0.000001000.00000 73 A47 0.00075 0.00450 0.000001000.00000 74 A48 -0.00685 0.00399 0.000001000.00000 75 A49 0.00226 -0.00782 0.000001000.00000 76 A50 0.00266 0.00328 0.000001000.00000 77 A51 -0.00492 0.00469 0.000001000.00000 78 D1 -0.04149 0.02858 0.000001000.00000 79 D2 0.10976 -0.13291 0.000001000.00000 80 D3 0.06387 -0.08169 0.000001000.00000 81 D4 0.01672 0.04684 0.000001000.00000 82 D5 0.16798 -0.11465 0.000001000.00000 83 D6 0.12209 -0.06343 0.000001000.00000 84 D7 -0.00300 0.00388 0.000001000.00000 85 D8 0.05276 0.02415 0.000001000.00000 86 D9 -0.05892 -0.01830 0.000001000.00000 87 D10 -0.00315 0.00198 0.000001000.00000 88 D11 0.11719 -0.10871 0.000001000.00000 89 D12 -0.03663 0.06123 0.000001000.00000 90 D13 -0.10369 0.12586 0.000001000.00000 91 D14 -0.09882 0.12620 0.000001000.00000 92 D15 -0.09048 0.10884 0.000001000.00000 93 D16 0.04202 -0.04648 0.000001000.00000 94 D17 0.04689 -0.04614 0.000001000.00000 95 D18 0.05523 -0.06350 0.000001000.00000 96 D19 -0.06120 0.02382 0.000001000.00000 97 D20 -0.05634 0.02416 0.000001000.00000 98 D21 -0.04800 0.00680 0.000001000.00000 99 D22 -0.00067 0.06037 0.000001000.00000 100 D23 -0.01311 0.04126 0.000001000.00000 101 D24 -0.02355 0.06898 0.000001000.00000 102 D25 0.02167 0.06617 0.000001000.00000 103 D26 0.00923 0.04705 0.000001000.00000 104 D27 -0.00121 0.07477 0.000001000.00000 105 D28 0.02860 0.03851 0.000001000.00000 106 D29 0.01616 0.01940 0.000001000.00000 107 D30 0.00572 0.04712 0.000001000.00000 108 D31 0.03641 -0.00767 0.000001000.00000 109 D32 -0.02113 -0.02601 0.000001000.00000 110 D33 -0.10722 0.12425 0.000001000.00000 111 D34 -0.16476 0.10592 0.000001000.00000 112 D35 -0.02704 0.05009 0.000001000.00000 113 D36 -0.08458 0.03176 0.000001000.00000 114 D37 0.09539 -0.10571 0.000001000.00000 115 D38 0.08610 -0.10207 0.000001000.00000 116 D39 0.10048 -0.10819 0.000001000.00000 117 D40 -0.04337 0.01583 0.000001000.00000 118 D41 -0.05267 0.01947 0.000001000.00000 119 D42 -0.03829 0.01335 0.000001000.00000 120 D43 0.01170 0.01504 0.000001000.00000 121 D44 0.00240 0.01869 0.000001000.00000 122 D45 0.01678 0.01256 0.000001000.00000 123 D46 0.02898 -0.00749 0.000001000.00000 124 D47 0.03629 0.00924 0.000001000.00000 125 D48 0.03408 -0.00405 0.000001000.00000 126 D49 0.01242 0.02052 0.000001000.00000 127 D50 0.01973 0.03725 0.000001000.00000 128 D51 0.01752 0.02396 0.000001000.00000 129 D52 0.00861 -0.00519 0.000001000.00000 130 D53 0.01592 0.01153 0.000001000.00000 131 D54 0.01370 -0.00175 0.000001000.00000 132 D55 0.20332 -0.06151 0.000001000.00000 133 D56 -0.00034 -0.01471 0.000001000.00000 134 D57 -0.00626 -0.01171 0.000001000.00000 135 D58 -0.01563 -0.00173 0.000001000.00000 136 D59 0.00519 -0.01879 0.000001000.00000 137 D60 -0.00073 -0.01580 0.000001000.00000 138 D61 -0.01010 -0.00581 0.000001000.00000 139 D62 0.01570 -0.02692 0.000001000.00000 140 D63 0.00978 -0.02392 0.000001000.00000 141 D64 0.00041 -0.01394 0.000001000.00000 142 D65 0.04349 0.02088 0.000001000.00000 143 D66 0.04039 0.01618 0.000001000.00000 144 D67 -0.04182 -0.05212 0.000001000.00000 145 D68 -0.04243 -0.03398 0.000001000.00000 146 D69 -0.01572 -0.02133 0.000001000.00000 147 D70 -0.11543 0.06357 0.000001000.00000 148 D71 0.04977 -0.08864 0.000001000.00000 149 D72 0.09410 -0.09686 0.000001000.00000 150 D73 -0.00561 -0.01196 0.000001000.00000 151 D74 0.15959 -0.16417 0.000001000.00000 152 D75 -0.06206 0.01625 0.000001000.00000 153 D76 -0.16177 0.10116 0.000001000.00000 154 D77 0.00343 -0.05106 0.000001000.00000 155 D78 0.06836 -0.04548 0.000001000.00000 156 D79 0.24238 -0.16826 0.000001000.00000 157 D80 -0.04869 0.02977 0.000001000.00000 158 D81 -0.04517 0.03503 0.000001000.00000 159 D82 -0.02981 0.02168 0.000001000.00000 160 D83 -0.02628 0.02695 0.000001000.00000 161 D84 -0.18242 0.11969 0.000001000.00000 162 D85 -0.17889 0.12496 0.000001000.00000 163 D86 0.07799 0.02812 0.000001000.00000 164 D87 0.07862 0.00778 0.000001000.00000 165 D88 0.02420 0.06300 0.000001000.00000 166 D89 0.02483 0.04266 0.000001000.00000 167 D90 0.18323 -0.06654 0.000001000.00000 168 D91 0.18386 -0.08687 0.000001000.00000 RFO step: Lambda0=7.061534345D-08 Lambda=-4.83480958D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092654 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62873 0.00000 0.00000 0.00025 0.00025 2.62897 R2 2.65153 0.00009 0.00000 0.00003 0.00003 2.65156 R3 2.05351 -0.00001 0.00000 0.00000 0.00000 2.05351 R4 2.05496 0.00000 0.00000 0.00007 0.00008 2.05503 R5 2.86300 -0.00005 0.00000 0.00012 0.00012 2.86311 R6 4.29037 0.00001 0.00000 -0.00206 -0.00206 4.28831 R7 2.62898 -0.00002 0.00000 0.00005 0.00005 2.62903 R8 2.05509 0.00000 0.00000 -0.00001 -0.00001 2.05508 R9 2.86310 -0.00005 0.00000 -0.00004 -0.00004 2.86306 R10 4.28700 0.00007 0.00000 -0.00018 -0.00018 4.28683 R11 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R12 8.43832 0.00005 0.00000 -0.00087 -0.00087 8.43745 R13 2.07494 0.00000 0.00000 0.00001 0.00001 2.07495 R14 2.06948 0.00001 0.00000 -0.00001 -0.00001 2.06947 R15 2.94463 0.00000 0.00000 0.00003 0.00003 2.94467 R16 2.07498 0.00000 0.00000 -0.00002 -0.00002 2.07496 R17 2.06947 0.00001 0.00000 0.00001 0.00001 2.06948 R18 2.64577 -0.00001 0.00000 0.00005 0.00005 2.64582 R19 2.64573 -0.00001 0.00000 -0.00009 -0.00009 2.64564 R20 2.63387 0.00000 0.00000 0.00020 0.00020 2.63408 R21 2.04393 0.00001 0.00000 0.00005 0.00005 2.04398 R22 2.79575 0.00001 0.00000 -0.00007 -0.00007 2.79569 R23 2.04401 0.00002 0.00000 -0.00003 -0.00003 2.04399 R24 2.79576 0.00001 0.00000 0.00012 0.00012 2.79589 R25 2.27092 0.00001 0.00000 0.00002 0.00002 2.27093 R26 2.27096 0.00001 0.00000 0.00000 0.00000 2.27096 A1 2.06826 0.00000 0.00000 0.00004 0.00004 2.06830 A2 2.09609 0.00000 0.00000 -0.00008 -0.00008 2.09601 A3 2.09058 0.00000 0.00000 -0.00001 -0.00001 2.09057 A4 2.07704 -0.00002 0.00000 -0.00034 -0.00034 2.07670 A5 2.08768 0.00000 0.00000 0.00004 0.00004 2.08771 A6 1.72573 0.00007 0.00000 0.00043 0.00043 1.72616 A7 2.03534 0.00002 0.00000 -0.00001 -0.00001 2.03533 A8 1.72038 0.00000 0.00000 0.00059 0.00059 1.72097 A9 1.64735 -0.00008 0.00000 -0.00028 -0.00028 1.64706 A10 2.07595 0.00001 0.00000 0.00018 0.00018 2.07614 A11 2.08766 0.00000 0.00000 -0.00020 -0.00020 2.08746 A12 1.72734 0.00006 0.00000 0.00027 0.00027 1.72760 A13 2.03537 0.00001 0.00000 0.00007 0.00007 2.03544 A14 1.72215 0.00000 0.00000 -0.00035 -0.00035 1.72180 A15 1.64648 -0.00009 0.00000 -0.00007 -0.00007 1.64641 A16 2.06850 -0.00001 0.00000 -0.00013 -0.00013 2.06837 A17 2.09043 0.00001 0.00000 0.00005 0.00005 2.09048 A18 2.09598 0.00000 0.00000 0.00010 0.00010 2.09608 A19 0.68980 -0.00001 0.00000 -0.00061 -0.00061 0.68920 A20 1.86756 -0.00001 0.00000 -0.00018 -0.00018 1.86738 A21 1.92942 -0.00003 0.00000 -0.00001 -0.00001 1.92941 A22 1.96803 0.00003 0.00000 0.00009 0.00009 1.96812 A23 1.84453 0.00001 0.00000 0.00008 0.00008 1.84460 A24 1.90787 -0.00002 0.00000 -0.00009 -0.00009 1.90778 A25 1.94069 0.00001 0.00000 0.00010 0.00010 1.94079 A26 1.96847 0.00001 0.00000 -0.00013 -0.00013 1.96835 A27 1.86700 0.00001 0.00000 0.00029 0.00029 1.86728 A28 1.92942 -0.00002 0.00000 -0.00014 -0.00014 1.92928 A29 1.90751 0.00000 0.00000 0.00014 0.00014 1.90765 A30 1.94098 0.00001 0.00000 -0.00010 -0.00010 1.94088 A31 1.84465 0.00000 0.00000 -0.00004 -0.00004 1.84461 A32 1.90732 0.00000 0.00000 0.00004 0.00004 1.90736 A33 1.87029 0.00000 0.00000 -0.00013 -0.00013 1.87015 A34 1.56723 -0.00001 0.00000 -0.00006 -0.00006 1.56717 A35 1.70748 0.00000 0.00000 -0.00034 -0.00034 1.70715 A36 2.21034 0.00001 0.00000 0.00022 0.00022 2.21056 A37 1.87619 0.00000 0.00000 0.00006 0.00006 1.87626 A38 2.09506 0.00000 0.00000 -0.00004 -0.00005 2.09501 A39 1.86945 0.00001 0.00000 0.00023 0.00023 1.86968 A40 1.56592 -0.00002 0.00000 0.00024 0.00024 1.56616 A41 1.70758 0.00002 0.00000 0.00088 0.00088 1.70846 A42 2.21122 0.00001 0.00000 -0.00020 -0.00021 2.21101 A43 1.87632 -0.00001 0.00000 -0.00013 -0.00013 1.87619 A44 2.09508 -0.00001 0.00000 -0.00028 -0.00028 2.09479 A45 0.72407 -0.00001 0.00000 0.00042 0.00042 0.72449 A46 1.87503 0.00001 0.00000 0.00002 0.00002 1.87505 A47 2.12563 0.00000 0.00000 -0.00005 -0.00005 2.12558 A48 2.28250 0.00000 0.00000 0.00003 0.00003 2.28253 A49 1.87509 0.00001 0.00000 0.00007 0.00007 1.87515 A50 2.12557 0.00000 0.00000 0.00003 0.00003 2.12560 A51 2.28249 -0.00001 0.00000 -0.00009 -0.00009 2.28240 D1 -2.96559 0.00000 0.00000 -0.00036 -0.00036 -2.96595 D2 0.61682 -0.00002 0.00000 0.00043 0.00043 0.61725 D3 -1.13275 0.00004 0.00000 0.00050 0.00050 -1.13225 D4 -0.07763 -0.00001 0.00000 -0.00060 -0.00060 -0.07823 D5 -2.77840 -0.00002 0.00000 0.00019 0.00019 -2.77821 D6 1.75522 0.00003 0.00000 0.00026 0.00026 1.75548 D7 0.00092 0.00000 0.00000 -0.00087 -0.00087 0.00005 D8 2.88960 -0.00001 0.00000 -0.00079 -0.00079 2.88881 D9 -2.88786 0.00000 0.00000 -0.00062 -0.00062 -2.88848 D10 0.00081 -0.00001 0.00000 -0.00054 -0.00054 0.00027 D11 2.11131 0.00005 0.00000 0.00145 0.00145 2.11276 D12 -1.45813 0.00006 0.00000 0.00070 0.00070 -1.45743 D13 -0.58480 0.00001 0.00000 0.00105 0.00105 -0.58375 D14 1.51290 0.00001 0.00000 0.00134 0.00134 1.51424 D15 -2.77006 0.00001 0.00000 0.00139 0.00139 -2.76867 D16 2.98737 0.00001 0.00000 0.00191 0.00191 2.98928 D17 -1.19812 0.00001 0.00000 0.00220 0.00220 -1.19592 D18 0.80211 0.00000 0.00000 0.00224 0.00224 0.80435 D19 1.20948 0.00004 0.00000 0.00139 0.00139 1.21087 D20 -2.97601 0.00004 0.00000 0.00168 0.00168 -2.97433 D21 -0.97578 0.00004 0.00000 0.00173 0.00173 -0.97405 D22 0.98574 -0.00003 0.00000 0.00068 0.00068 0.98642 D23 -3.05316 -0.00002 0.00000 0.00061 0.00061 -3.05255 D24 -0.95339 -0.00003 0.00000 0.00043 0.00043 -0.95297 D25 3.10322 -0.00003 0.00000 0.00060 0.00060 3.10382 D26 -0.93568 -0.00002 0.00000 0.00053 0.00053 -0.93515 D27 1.16409 -0.00003 0.00000 0.00035 0.00035 1.16443 D28 -1.12444 -0.00002 0.00000 0.00063 0.00063 -1.12382 D29 1.11984 -0.00001 0.00000 0.00055 0.00056 1.12040 D30 -3.06358 -0.00002 0.00000 0.00037 0.00037 -3.06320 D31 2.96722 -0.00001 0.00000 -0.00025 -0.00025 2.96697 D32 0.07937 0.00000 0.00000 -0.00032 -0.00032 0.07905 D33 -0.61787 0.00003 0.00000 -0.00009 -0.00009 -0.61796 D34 2.77746 0.00004 0.00000 -0.00016 -0.00016 2.77730 D35 1.13163 -0.00005 0.00000 -0.00006 -0.00006 1.13157 D36 -1.75622 -0.00004 0.00000 -0.00013 -0.00013 -1.75635 D37 -1.51429 -0.00001 0.00000 0.00174 0.00174 -1.51255 D38 2.76850 0.00000 0.00000 0.00175 0.00175 2.77025 D39 0.58396 -0.00002 0.00000 0.00156 0.00156 0.58552 D40 1.19383 0.00003 0.00000 0.00192 0.00192 1.19575 D41 -0.80657 0.00003 0.00000 0.00194 0.00194 -0.80463 D42 -2.99111 0.00002 0.00000 0.00175 0.00175 -2.98936 D43 2.97327 -0.00002 0.00000 0.00151 0.00151 2.97478 D44 0.97288 -0.00002 0.00000 0.00152 0.00152 0.97440 D45 -1.21166 -0.00003 0.00000 0.00133 0.00133 -1.21033 D46 -0.98152 0.00002 0.00000 0.00095 0.00095 -0.98058 D47 3.05761 0.00001 0.00000 0.00077 0.00077 3.05838 D48 0.95766 0.00002 0.00000 0.00085 0.00085 0.95851 D49 -3.09879 -0.00001 0.00000 0.00078 0.00078 -3.09801 D50 0.94035 -0.00001 0.00000 0.00060 0.00060 0.94095 D51 -1.15960 -0.00001 0.00000 0.00068 0.00068 -1.15892 D52 1.12873 0.00000 0.00000 0.00078 0.00078 1.12951 D53 -1.11532 0.00000 0.00000 0.00060 0.00060 -1.11472 D54 3.06792 0.00000 0.00000 0.00068 0.00068 3.06860 D55 -1.60659 -0.00005 0.00000 0.00029 0.00029 -1.60630 D56 0.00073 0.00001 0.00000 -0.00184 -0.00184 -0.00111 D57 -2.07353 0.00000 0.00000 -0.00221 -0.00221 -2.07575 D58 2.17970 -0.00001 0.00000 -0.00219 -0.00219 2.17750 D59 2.07566 0.00000 0.00000 -0.00207 -0.00207 2.07360 D60 0.00140 -0.00001 0.00000 -0.00244 -0.00244 -0.00105 D61 -2.02856 -0.00001 0.00000 -0.00242 -0.00242 -2.03098 D62 -2.17767 0.00001 0.00000 -0.00197 -0.00197 -2.17964 D63 2.03125 0.00000 0.00000 -0.00234 -0.00234 2.02890 D64 0.00129 0.00000 0.00000 -0.00232 -0.00232 -0.00103 D65 -0.16081 0.00002 0.00000 0.00040 0.00040 -0.16041 D66 2.98828 0.00001 0.00000 0.00049 0.00049 2.98877 D67 0.15940 0.00000 0.00000 -0.00014 -0.00014 0.15926 D68 -2.99024 0.00001 0.00000 -0.00003 -0.00003 -2.99028 D69 -0.00213 0.00000 0.00000 -0.00101 -0.00101 -0.00314 D70 -1.79787 0.00001 0.00000 -0.00143 -0.00143 -1.79930 D71 1.81794 0.00002 0.00000 0.00002 0.00002 1.81795 D72 1.79564 -0.00001 0.00000 -0.00109 -0.00109 1.79455 D73 -0.00010 0.00000 0.00000 -0.00151 -0.00151 -0.00161 D74 -2.66748 0.00001 0.00000 -0.00007 -0.00007 -2.66755 D75 -1.82238 0.00000 0.00000 -0.00060 -0.00060 -1.82298 D76 2.66506 0.00001 0.00000 -0.00102 -0.00102 2.66404 D77 -0.00231 0.00002 0.00000 0.00042 0.00042 -0.00189 D78 -0.71927 0.00000 0.00000 0.00039 0.00039 -0.71888 D79 2.95199 -0.00001 0.00000 -0.00019 -0.00019 2.95180 D80 -1.83557 -0.00002 0.00000 -0.00026 -0.00026 -1.83583 D81 1.29761 -0.00001 0.00000 -0.00037 -0.00037 1.29725 D82 0.09881 -0.00002 0.00000 -0.00052 -0.00052 0.09829 D83 -3.05120 -0.00002 0.00000 -0.00062 -0.00062 -3.05182 D84 2.80137 -0.00001 0.00000 0.00001 0.00001 2.80139 D85 -0.34863 0.00000 0.00000 -0.00009 -0.00009 -0.34872 D86 1.83857 0.00000 0.00000 0.00037 0.00037 1.83894 D87 -1.29399 -0.00001 0.00000 0.00025 0.00025 -1.29374 D88 -0.09496 -0.00001 0.00000 -0.00019 -0.00019 -0.09515 D89 3.05566 -0.00002 0.00000 -0.00031 -0.00031 3.05535 D90 -2.79984 -0.00001 0.00000 0.00112 0.00112 -2.79872 D91 0.35078 -0.00002 0.00000 0.00100 0.00100 0.35178 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004392 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-2.064576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286608 1.613443 0.297447 2 6 0 -0.990519 1.405762 -0.213659 3 6 0 0.787176 -0.666900 -0.265792 4 6 0 1.199913 0.548559 0.270688 5 1 0 0.640572 2.623471 0.485624 6 1 0 -1.648904 2.260445 -0.350237 7 1 0 1.528041 -1.443205 -0.442211 8 1 0 2.256440 0.739419 0.438539 9 6 0 -0.642876 -1.125886 -0.066519 10 1 0 -0.678298 -1.658087 0.893247 11 1 0 -0.918462 -1.865551 -0.825612 12 6 0 -1.657211 0.056668 -0.037656 13 1 0 -2.165984 0.074737 0.935216 14 1 0 -2.447815 -0.081345 -0.782767 15 8 0 1.679206 1.949087 -2.640821 16 6 0 0.459722 -0.013333 -2.413274 17 6 0 -0.444917 1.046795 -2.386924 18 1 0 0.246529 -1.037455 -2.688308 19 1 0 -1.496015 1.005682 -2.638779 20 6 0 1.803708 0.554630 -2.657780 21 8 0 2.862513 0.015778 -2.838650 22 6 0 0.322092 2.291790 -2.612002 23 8 0 -0.047070 3.427402 -2.747227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391192 0.000000 3 C 2.401618 2.731089 0.000000 4 C 1.403146 2.401538 1.391224 0.000000 5 H 1.086672 2.152271 3.378263 2.159704 0.000000 6 H 2.141101 1.087477 3.809326 3.381104 2.464173 7 H 3.381027 3.809462 1.087499 2.140798 4.264544 8 H 2.159644 3.378183 2.152337 1.086669 2.482519 9 C 2.915534 2.559639 1.515066 2.512638 4.001222 10 H 3.462503 3.272598 2.115051 2.963873 4.498590 11 H 3.849267 3.328839 2.158556 3.393717 4.929629 12 C 2.512823 1.515094 2.559419 2.915509 3.484553 13 H 2.964721 2.115007 3.273163 3.463433 3.817713 14 H 3.393559 2.158491 3.327958 3.848697 4.296857 15 O 3.268854 3.648801 3.644155 3.266203 3.362768 16 C 3.166131 2.992548 2.268492 2.840293 3.922889 17 C 2.839378 2.269278 2.992324 3.164903 3.451916 18 H 3.992944 3.691001 2.509620 3.489992 4.861223 19 H 3.488344 2.509342 3.693448 3.992742 4.116326 20 C 3.486552 3.808656 2.871773 2.990073 3.938779 21 O 4.361528 4.865028 3.375303 3.565961 4.773665 22 C 2.987693 2.874029 3.804582 3.481282 3.131569 23 O 3.559752 3.375810 4.859711 4.353219 3.401541 6 7 8 9 10 6 H 0.000000 7 H 4.880416 0.000000 8 H 4.264669 2.463764 0.000000 9 C 3.543985 2.225919 3.484319 0.000000 10 H 4.224124 2.587964 3.816738 1.098018 0.000000 11 H 4.217033 2.512121 4.296970 1.095114 1.747912 12 C 2.225851 3.543884 4.001197 1.558250 2.182942 13 H 2.587872 4.224603 4.499592 2.182848 2.284217 14 H 2.511836 4.216405 4.929022 2.204968 2.902814 15 O 4.052163 4.045291 3.358415 4.634064 5.573075 16 C 3.724579 2.659122 3.453646 2.821482 3.864375 17 C 2.659064 3.724858 3.921103 3.184967 4.257978 18 H 4.464906 2.617605 4.119975 2.769953 3.750737 19 H 2.614427 4.468431 4.860216 3.447891 4.498837 20 C 4.489442 2.996011 3.134694 3.940120 4.864799 21 O 5.619929 3.106826 3.410417 4.612576 5.409827 22 C 3.000231 4.484695 3.931584 4.369343 5.374856 23 O 3.110180 5.613990 4.762407 5.317294 6.285992 11 12 13 14 15 11 H 0.000000 12 C 2.204893 0.000000 13 H 2.901989 1.098023 0.000000 14 H 2.350351 1.095122 1.747928 0.000000 15 O 4.959266 4.635666 5.575545 4.960576 0.000000 16 C 2.801923 3.182746 4.256110 3.334209 2.321640 17 C 3.338218 2.822954 3.865692 2.803145 2.321743 18 H 2.347889 3.441989 4.493007 3.435800 3.312741 19 H 3.444579 2.773528 3.753526 2.352091 3.312407 20 C 4.077294 4.369323 5.375720 4.689945 1.400106 21 O 4.678407 5.317438 6.287393 5.695232 2.275310 22 C 4.691871 3.942166 4.867093 4.080472 1.400012 23 O 5.698007 4.614778 5.412074 4.683373 2.275251 16 17 18 19 20 16 C 0.000000 17 C 1.393893 0.000000 18 H 1.081628 2.216535 0.000000 19 H 2.216788 1.081632 2.685762 0.000000 20 C 1.479413 2.317736 2.227212 3.330462 0.000000 21 O 2.440327 3.493729 2.824053 4.473994 1.201725 22 C 2.317764 1.479519 3.330977 2.227174 2.283639 23 O 3.493855 2.440367 4.474887 2.824168 3.418508 21 22 23 21 O 0.000000 22 C 3.418382 0.000000 23 O 4.484775 1.201740 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934209 -0.705897 1.458458 2 6 0 1.313750 -1.365596 0.293914 3 6 0 1.308019 1.365475 0.301974 4 6 0 0.931299 0.697240 1.462599 5 1 0 0.428325 -1.249023 2.252154 6 1 0 1.162894 -2.440287 0.223990 7 1 0 1.153322 2.440095 0.239415 8 1 0 0.423367 1.233480 2.259657 9 6 0 2.396923 0.784040 -0.576460 10 1 0 3.355254 1.147407 -0.182496 11 1 0 2.324383 1.183342 -1.593598 12 6 0 2.399590 -0.774199 -0.581706 13 1 0 3.359623 -1.136789 -0.191169 14 1 0 2.327357 -1.166994 -1.601406 15 8 0 -2.069309 -0.001186 0.377871 16 6 0 -0.382219 0.697779 -1.055721 17 6 0 -0.381889 -0.696113 -1.057463 18 1 0 -0.005341 1.344579 -1.836447 19 1 0 -0.006094 -1.341181 -1.840146 20 6 0 -1.509482 1.141357 -0.206497 21 8 0 -1.939084 2.241389 0.016023 22 6 0 -1.507441 -1.142281 -0.207143 23 8 0 -1.934063 -2.243384 0.015896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241704 0.8477766 0.6466993 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3756041787 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000021 0.000117 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683395794 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 -0.000028410 -0.000026656 0.000020610 2 6 0.000015145 0.000009767 -0.000007057 3 6 0.000052764 -0.000035814 0.000107468 4 6 -0.000029702 -0.000012029 0.000020897 5 1 -0.000005345 -0.000009269 0.000011372 6 1 0.000013130 0.000022064 0.000033966 7 1 -0.000011732 -0.000003199 -0.000026773 8 1 -0.000003555 -0.000006044 0.000003762 9 6 -0.000009062 0.000036639 -0.000032270 10 1 -0.000005585 0.000001719 -0.000005308 11 1 0.000010961 0.000003395 -0.000020689 12 6 0.000031503 0.000010082 -0.000036019 13 1 -0.000012743 0.000002090 -0.000014636 14 1 0.000010727 0.000009492 -0.000029431 15 8 0.000001343 0.000004161 -0.000005822 16 6 -0.000040894 0.000025001 -0.000062177 17 6 -0.000000882 -0.000034499 0.000000158 18 1 0.000028120 -0.000024630 -0.000018106 19 1 -0.000036184 -0.000009340 0.000032173 20 6 0.000010760 0.000020540 0.000020224 21 8 0.000009026 0.000002206 0.000020295 22 6 -0.000001780 0.000009398 0.000007385 23 8 0.000002395 0.000004928 -0.000020022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107468 RMS 0.000024934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062624 RMS 0.000016368 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 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 --- -0.02707 0.00182 0.00310 0.01055 0.01262 Eigenvalues --- 0.01298 0.01509 0.01566 0.01711 0.01855 Eigenvalues --- 0.02221 0.02269 0.02639 0.03025 0.03205 Eigenvalues --- 0.03620 0.03923 0.04233 0.04448 0.04561 Eigenvalues --- 0.04632 0.04854 0.05660 0.06165 0.08014 Eigenvalues --- 0.08274 0.08579 0.09047 0.09347 0.11089 Eigenvalues --- 0.11322 0.11537 0.11831 0.13369 0.13685 Eigenvalues --- 0.15050 0.16911 0.19090 0.21390 0.23649 Eigenvalues --- 0.24658 0.25180 0.25375 0.27505 0.28081 Eigenvalues --- 0.29143 0.30175 0.31482 0.31733 0.32340 Eigenvalues --- 0.32925 0.33114 0.33904 0.35799 0.35874 Eigenvalues --- 0.35947 0.36366 0.44129 0.46281 0.49716 Eigenvalues --- 0.52797 0.93151 0.941691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R2 D74 1 0.52157 0.50308 -0.16972 0.16449 -0.16375 D2 D14 D85 D13 D84 1 -0.13692 0.13128 0.13093 0.13012 0.12436 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05066 -0.07073 0.00000 -0.02707 2 R2 -0.03869 0.16449 -0.00001 0.00182 3 R3 -0.00023 -0.00052 0.00000 0.00310 4 R4 0.00214 -0.00045 -0.00001 0.01055 5 R5 0.02281 -0.01283 0.00000 0.01262 6 R6 -0.39020 0.50308 0.00000 0.01298 7 R7 0.05826 -0.06718 0.00000 0.01509 8 R8 0.00236 0.00028 0.00000 0.01566 9 R9 0.01659 0.00240 0.00000 0.01711 10 R10 -0.47327 0.52157 0.00000 0.01855 11 R11 -0.00023 0.00226 0.00000 0.02221 12 R12 -0.05208 0.10915 0.00000 0.02269 13 R13 -0.00180 0.00001 -0.00001 0.02639 14 R14 0.00064 -0.00026 0.00000 0.03025 15 R15 0.00166 0.02512 0.00000 0.03205 16 R16 -0.00180 0.00053 0.00000 0.03620 17 R17 0.00064 0.00244 0.00000 0.03923 18 R18 0.00434 0.00633 0.00000 0.04233 19 R19 0.00364 0.00191 0.00000 0.04448 20 R20 0.06408 -0.09656 0.00000 0.04561 21 R21 0.00872 -0.00071 0.00000 0.04632 22 R22 0.01700 -0.01201 0.00000 0.04854 23 R23 0.00659 -0.00589 0.00001 0.05660 24 R24 0.01464 -0.00555 0.00000 0.06165 25 R25 -0.00180 0.00022 -0.00002 0.08014 26 R26 -0.00181 0.00141 0.00000 0.08274 27 A1 -0.01408 0.00520 0.00001 0.08579 28 A2 0.00618 0.01292 -0.00001 0.09047 29 A3 0.02049 -0.01258 0.00001 0.09347 30 A4 -0.00552 0.03979 0.00001 0.11089 31 A5 -0.04078 0.03908 0.00000 0.11322 32 A6 0.02566 -0.09454 -0.00001 0.11537 33 A7 -0.01288 -0.01297 -0.00001 0.11831 34 A8 0.07686 -0.04964 0.00001 0.13369 35 A9 0.03484 -0.00832 0.00001 0.13685 36 A10 -0.00543 -0.00109 0.00000 0.15050 37 A11 -0.04033 0.02403 0.00004 0.16911 38 A12 0.05327 -0.09505 0.00000 0.19090 39 A13 -0.01095 0.02527 -0.00003 0.21390 40 A14 0.02738 0.00282 0.00000 0.23649 41 A15 0.04961 -0.01645 -0.00003 0.24658 42 A16 -0.00641 0.01955 -0.00002 0.25180 43 A17 0.01488 -0.01530 -0.00006 0.25375 44 A18 0.00412 -0.00036 -0.00003 0.27505 45 A19 -0.05493 0.07510 0.00000 0.28081 46 A20 0.00759 -0.01128 -0.00001 0.29143 47 A21 -0.00392 0.00294 -0.00001 0.30175 48 A22 -0.01304 0.02222 -0.00001 0.31482 49 A23 0.00601 0.00022 -0.00001 0.31733 50 A24 0.00637 -0.00702 0.00004 0.32340 51 A25 -0.00118 -0.00885 0.00000 0.32925 52 A26 -0.00627 0.02882 0.00001 0.33114 53 A27 0.00577 -0.01302 -0.00002 0.33904 54 A28 -0.00630 -0.00707 -0.00001 0.35799 55 A29 0.00382 -0.00600 0.00000 0.35874 56 A30 -0.00266 -0.00060 -0.00001 0.35947 57 A31 0.00706 -0.00494 -0.00001 0.36366 58 A32 0.01579 -0.01237 0.00016 0.44129 59 A33 0.00464 0.00205 0.00004 0.46281 60 A34 0.09473 -0.06061 -0.00006 0.49716 61 A35 0.04404 -0.03779 0.00001 0.52797 62 A36 -0.04249 0.00637 0.00000 0.93151 63 A37 -0.01201 0.01644 0.00001 0.94169 64 A38 -0.01578 0.02470 0.000001000.00000 65 A39 0.03347 -0.01419 0.000001000.00000 66 A40 0.06972 -0.05177 0.000001000.00000 67 A41 0.04764 -0.05937 0.000001000.00000 68 A42 -0.04443 0.00649 0.000001000.00000 69 A43 -0.00408 0.01711 0.000001000.00000 70 A44 -0.02469 0.03695 0.000001000.00000 71 A45 -0.02080 0.06723 0.000001000.00000 72 A46 0.00611 -0.00853 0.000001000.00000 73 A47 0.00077 0.00454 0.000001000.00000 74 A48 -0.00685 0.00404 0.000001000.00000 75 A49 0.00229 -0.00769 0.000001000.00000 76 A50 0.00263 0.00314 0.000001000.00000 77 A51 -0.00493 0.00471 0.000001000.00000 78 D1 -0.04140 0.02460 0.000001000.00000 79 D2 0.10974 -0.13692 0.000001000.00000 80 D3 0.06376 -0.08005 0.000001000.00000 81 D4 0.01692 0.04712 0.000001000.00000 82 D5 0.16805 -0.11441 0.000001000.00000 83 D6 0.12207 -0.05753 0.000001000.00000 84 D7 -0.00279 0.00655 0.000001000.00000 85 D8 0.05300 0.02360 0.000001000.00000 86 D9 -0.05881 -0.01969 0.000001000.00000 87 D10 -0.00301 -0.00264 0.000001000.00000 88 D11 0.11694 -0.11069 0.000001000.00000 89 D12 -0.03678 0.05855 0.000001000.00000 90 D13 -0.10399 0.13012 0.000001000.00000 91 D14 -0.09918 0.13128 0.000001000.00000 92 D15 -0.09085 0.11466 0.000001000.00000 93 D16 0.04162 -0.04031 0.000001000.00000 94 D17 0.04643 -0.03915 0.000001000.00000 95 D18 0.05476 -0.05577 0.000001000.00000 96 D19 -0.06154 0.02274 0.000001000.00000 97 D20 -0.05673 0.02390 0.000001000.00000 98 D21 -0.04840 0.00728 0.000001000.00000 99 D22 -0.00086 0.05961 0.000001000.00000 100 D23 -0.01330 0.04296 0.000001000.00000 101 D24 -0.02370 0.06771 0.000001000.00000 102 D25 0.02150 0.06189 0.000001000.00000 103 D26 0.00906 0.04524 0.000001000.00000 104 D27 -0.00133 0.07000 0.000001000.00000 105 D28 0.02843 0.03860 0.000001000.00000 106 D29 0.01599 0.02194 0.000001000.00000 107 D30 0.00559 0.04670 0.000001000.00000 108 D31 0.03651 -0.00383 0.000001000.00000 109 D32 -0.02106 -0.01872 0.000001000.00000 110 D33 -0.10726 0.12241 0.000001000.00000 111 D34 -0.16483 0.10752 0.000001000.00000 112 D35 -0.02706 0.05173 0.000001000.00000 113 D36 -0.08463 0.03684 0.000001000.00000 114 D37 0.09506 -0.10335 0.000001000.00000 115 D38 0.08575 -0.09888 0.000001000.00000 116 D39 0.10019 -0.10623 0.000001000.00000 117 D40 -0.04385 0.01349 0.000001000.00000 118 D41 -0.05316 0.01796 0.000001000.00000 119 D42 -0.03872 0.01061 0.000001000.00000 120 D43 0.01140 0.01263 0.000001000.00000 121 D44 0.00209 0.01710 0.000001000.00000 122 D45 0.01653 0.00974 0.000001000.00000 123 D46 0.02874 -0.00751 0.000001000.00000 124 D47 0.03613 0.00890 0.000001000.00000 125 D48 0.03390 -0.00372 0.000001000.00000 126 D49 0.01221 0.01893 0.000001000.00000 127 D50 0.01961 0.03534 0.000001000.00000 128 D51 0.01738 0.02272 0.000001000.00000 129 D52 0.00838 -0.00396 0.000001000.00000 130 D53 0.01578 0.01246 0.000001000.00000 131 D54 0.01355 -0.00016 0.000001000.00000 132 D55 0.20336 -0.06863 0.000001000.00000 133 D56 0.00009 -0.01731 0.000001000.00000 134 D57 -0.00576 -0.01514 0.000001000.00000 135 D58 -0.01514 -0.00511 0.000001000.00000 136 D59 0.00567 -0.02215 0.000001000.00000 137 D60 -0.00018 -0.01997 0.000001000.00000 138 D61 -0.00956 -0.00995 0.000001000.00000 139 D62 0.01618 -0.03129 0.000001000.00000 140 D63 0.01033 -0.02911 0.000001000.00000 141 D64 0.00095 -0.01909 0.000001000.00000 142 D65 0.04343 0.01270 0.000001000.00000 143 D66 0.04032 0.00685 0.000001000.00000 144 D67 -0.04182 -0.04475 0.000001000.00000 145 D68 -0.04244 -0.02634 0.000001000.00000 146 D69 -0.01554 -0.02191 0.000001000.00000 147 D70 -0.11518 0.05607 0.000001000.00000 148 D71 0.04981 -0.08742 0.000001000.00000 149 D72 0.09440 -0.09824 0.000001000.00000 150 D73 -0.00524 -0.02025 0.000001000.00000 151 D74 0.15975 -0.16375 0.000001000.00000 152 D75 -0.06202 0.01310 0.000001000.00000 153 D76 -0.16166 0.09109 0.000001000.00000 154 D77 0.00332 -0.05241 0.000001000.00000 155 D78 0.06819 -0.04875 0.000001000.00000 156 D79 0.24250 -0.16972 0.000001000.00000 157 D80 -0.04867 0.03567 0.000001000.00000 158 D81 -0.04512 0.04223 0.000001000.00000 159 D82 -0.02970 0.02754 0.000001000.00000 160 D83 -0.02615 0.03411 0.000001000.00000 161 D84 -0.18256 0.12436 0.000001000.00000 162 D85 -0.17901 0.13093 0.000001000.00000 163 D86 0.07797 0.02548 0.000001000.00000 164 D87 0.07862 0.00483 0.000001000.00000 165 D88 0.02427 0.05940 0.000001000.00000 166 D89 0.02491 0.03875 0.000001000.00000 167 D90 0.18310 -0.06333 0.000001000.00000 168 D91 0.18374 -0.08399 0.000001000.00000 RFO step: Lambda0=3.568680126D-10 Lambda=-2.06197863D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046171 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62897 -0.00001 0.00000 0.00004 0.00004 2.62901 R2 2.65156 0.00001 0.00000 -0.00003 -0.00003 2.65154 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05352 R4 2.05503 -0.00001 0.00000 0.00001 0.00001 2.05505 R5 2.86311 -0.00006 0.00000 -0.00001 -0.00001 2.86310 R6 4.28831 -0.00001 0.00000 -0.00037 -0.00037 4.28794 R7 2.62903 -0.00001 0.00000 0.00000 0.00000 2.62903 R8 2.05508 0.00000 0.00000 -0.00001 -0.00001 2.05506 R9 2.86306 -0.00003 0.00000 -0.00003 -0.00003 2.86303 R10 4.28683 0.00004 0.00000 0.00000 0.00000 4.28683 R11 2.05351 0.00000 0.00000 0.00001 0.00001 2.05352 R12 8.43745 0.00002 0.00000 0.00018 0.00018 8.43763 R13 2.07495 0.00000 0.00000 0.00001 0.00001 2.07496 R14 2.06947 0.00000 0.00000 0.00000 0.00000 2.06946 R15 2.94467 -0.00002 0.00000 -0.00002 -0.00002 2.94464 R16 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07496 R17 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R18 2.64582 -0.00001 0.00000 -0.00001 -0.00001 2.64581 R19 2.64564 -0.00001 0.00000 -0.00002 -0.00002 2.64562 R20 2.63408 0.00000 0.00000 0.00005 0.00005 2.63413 R21 2.04398 0.00000 0.00000 0.00005 0.00005 2.04403 R22 2.79569 0.00001 0.00000 0.00002 0.00002 2.79570 R23 2.04399 0.00003 0.00000 0.00002 0.00002 2.04401 R24 2.79589 0.00001 0.00000 0.00004 0.00004 2.79592 R25 2.27093 0.00000 0.00000 0.00000 0.00000 2.27093 R26 2.27096 0.00000 0.00000 0.00000 0.00000 2.27096 A1 2.06830 0.00000 0.00000 0.00005 0.00005 2.06834 A2 2.09601 0.00000 0.00000 -0.00004 -0.00004 2.09597 A3 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A4 2.07670 -0.00001 0.00000 -0.00015 -0.00015 2.07655 A5 2.08771 0.00000 0.00000 0.00008 0.00008 2.08779 A6 1.72616 0.00005 0.00000 0.00018 0.00018 1.72634 A7 2.03533 0.00001 0.00000 0.00000 0.00000 2.03532 A8 1.72097 0.00000 0.00000 0.00036 0.00036 1.72132 A9 1.64706 -0.00006 0.00000 -0.00036 -0.00036 1.64671 A10 2.07614 0.00001 0.00000 0.00009 0.00009 2.07622 A11 2.08746 -0.00001 0.00000 -0.00017 -0.00017 2.08729 A12 1.72760 0.00004 0.00000 0.00007 0.00007 1.72768 A13 2.03544 0.00001 0.00000 0.00011 0.00011 2.03555 A14 1.72180 0.00000 0.00000 -0.00014 -0.00014 1.72166 A15 1.64641 -0.00006 0.00000 0.00000 0.00000 1.64642 A16 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A17 2.09048 0.00000 0.00000 0.00002 0.00002 2.09050 A18 2.09608 0.00000 0.00000 0.00001 0.00001 2.09608 A19 0.68920 -0.00001 0.00000 -0.00033 -0.00033 0.68886 A20 1.86738 0.00000 0.00000 -0.00009 -0.00009 1.86729 A21 1.92941 -0.00001 0.00000 -0.00002 -0.00002 1.92939 A22 1.96812 0.00001 0.00000 0.00008 0.00008 1.96820 A23 1.84460 0.00001 0.00000 0.00007 0.00007 1.84467 A24 1.90778 -0.00001 0.00000 -0.00004 -0.00004 1.90774 A25 1.94079 0.00001 0.00000 -0.00001 -0.00001 1.94078 A26 1.96835 0.00001 0.00000 -0.00002 -0.00002 1.96832 A27 1.86728 0.00000 0.00000 0.00014 0.00014 1.86743 A28 1.92928 -0.00002 0.00000 -0.00009 -0.00009 1.92919 A29 1.90765 -0.00001 0.00000 0.00005 0.00005 1.90770 A30 1.94088 0.00001 0.00000 -0.00004 -0.00004 1.94084 A31 1.84461 0.00001 0.00000 -0.00002 -0.00002 1.84459 A32 1.90736 0.00000 0.00000 0.00001 0.00001 1.90737 A33 1.87015 -0.00001 0.00000 0.00002 0.00002 1.87017 A34 1.56717 0.00000 0.00000 -0.00003 -0.00003 1.56714 A35 1.70715 0.00001 0.00000 -0.00014 -0.00014 1.70701 A36 2.21056 0.00001 0.00000 0.00009 0.00009 2.21065 A37 1.87626 0.00000 0.00000 0.00001 0.00001 1.87627 A38 2.09501 0.00000 0.00000 -0.00005 -0.00005 2.09497 A39 1.86968 0.00000 0.00000 0.00002 0.00002 1.86970 A40 1.56616 -0.00001 0.00000 -0.00003 -0.00003 1.56613 A41 1.70846 0.00001 0.00000 0.00033 0.00033 1.70878 A42 2.21101 0.00001 0.00000 0.00001 0.00001 2.21102 A43 1.87619 -0.00001 0.00000 -0.00004 -0.00004 1.87614 A44 2.09479 -0.00001 0.00000 -0.00010 -0.00010 2.09469 A45 0.72449 -0.00001 0.00000 0.00008 0.00008 0.72458 A46 1.87505 0.00001 0.00000 0.00001 0.00001 1.87506 A47 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A48 2.28253 0.00000 0.00000 -0.00002 -0.00002 2.28251 A49 1.87515 0.00001 0.00000 0.00003 0.00003 1.87518 A50 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A51 2.28240 0.00000 0.00000 -0.00003 -0.00003 2.28237 D1 -2.96595 0.00000 0.00000 -0.00022 -0.00022 -2.96617 D2 0.61725 -0.00001 0.00000 -0.00003 -0.00003 0.61723 D3 -1.13225 0.00003 0.00000 0.00027 0.00027 -1.13198 D4 -0.07823 -0.00001 0.00000 -0.00016 -0.00016 -0.07839 D5 -2.77821 -0.00001 0.00000 0.00003 0.00003 -2.77818 D6 1.75548 0.00002 0.00000 0.00033 0.00033 1.75580 D7 0.00005 0.00000 0.00000 -0.00038 -0.00038 -0.00032 D8 2.88881 -0.00001 0.00000 -0.00023 -0.00023 2.88858 D9 -2.88848 0.00000 0.00000 -0.00043 -0.00043 -2.88891 D10 0.00027 -0.00001 0.00000 -0.00028 -0.00028 -0.00001 D11 2.11276 0.00004 0.00000 0.00057 0.00057 2.11333 D12 -1.45743 0.00004 0.00000 0.00040 0.00040 -1.45702 D13 -0.58375 0.00001 0.00000 0.00085 0.00085 -0.58290 D14 1.51424 0.00000 0.00000 0.00100 0.00100 1.51524 D15 -2.76867 0.00000 0.00000 0.00100 0.00100 -2.76767 D16 2.98928 0.00001 0.00000 0.00107 0.00107 2.99035 D17 -1.19592 0.00000 0.00000 0.00122 0.00122 -1.19470 D18 0.80435 0.00000 0.00000 0.00122 0.00122 0.80557 D19 1.21087 0.00003 0.00000 0.00086 0.00086 1.21173 D20 -2.97433 0.00003 0.00000 0.00100 0.00100 -2.97332 D21 -0.97405 0.00003 0.00000 0.00101 0.00101 -0.97305 D22 0.98642 -0.00003 0.00000 0.00011 0.00011 0.98653 D23 -3.05255 -0.00002 0.00000 0.00011 0.00011 -3.05244 D24 -0.95297 -0.00003 0.00000 0.00003 0.00003 -0.95294 D25 3.10382 -0.00002 0.00000 0.00010 0.00010 3.10393 D26 -0.93515 -0.00001 0.00000 0.00010 0.00010 -0.93504 D27 1.16443 -0.00002 0.00000 0.00002 0.00002 1.16445 D28 -1.12382 -0.00002 0.00000 0.00008 0.00008 -1.12373 D29 1.12040 -0.00001 0.00000 0.00008 0.00008 1.12048 D30 -3.06320 -0.00002 0.00000 0.00000 0.00000 -3.06320 D31 2.96697 -0.00001 0.00000 -0.00007 -0.00007 2.96690 D32 0.07905 0.00000 0.00000 -0.00022 -0.00022 0.07884 D33 -0.61796 0.00002 0.00000 0.00003 0.00003 -0.61794 D34 2.77730 0.00002 0.00000 -0.00012 -0.00012 2.77718 D35 1.13157 -0.00004 0.00000 0.00003 0.00003 1.13160 D36 -1.75635 -0.00003 0.00000 -0.00012 -0.00012 -1.75647 D37 -1.51255 -0.00001 0.00000 0.00086 0.00086 -1.51169 D38 2.77025 -0.00001 0.00000 0.00083 0.00083 2.77109 D39 0.58552 -0.00001 0.00000 0.00080 0.00080 0.58632 D40 1.19575 0.00002 0.00000 0.00094 0.00094 1.19670 D41 -0.80463 0.00002 0.00000 0.00092 0.00092 -0.80371 D42 -2.98936 0.00001 0.00000 0.00089 0.00089 -2.98847 D43 2.97478 -0.00001 0.00000 0.00080 0.00080 2.97558 D44 0.97440 -0.00001 0.00000 0.00078 0.00078 0.97518 D45 -1.21033 -0.00002 0.00000 0.00075 0.00075 -1.20958 D46 -0.98058 0.00002 0.00000 0.00031 0.00031 -0.98027 D47 3.05838 0.00001 0.00000 0.00021 0.00021 3.05859 D48 0.95851 0.00001 0.00000 0.00028 0.00028 0.95879 D49 -3.09801 0.00000 0.00000 0.00024 0.00024 -3.09777 D50 0.94095 -0.00001 0.00000 0.00014 0.00014 0.94109 D51 -1.15892 -0.00001 0.00000 0.00020 0.00020 -1.15872 D52 1.12951 0.00000 0.00000 0.00015 0.00015 1.12966 D53 -1.11472 0.00000 0.00000 0.00005 0.00005 -1.11467 D54 3.06860 0.00000 0.00000 0.00012 0.00012 3.06871 D55 -1.60630 -0.00003 0.00000 -0.00001 -0.00001 -1.60631 D56 -0.00111 0.00000 0.00000 -0.00114 -0.00114 -0.00225 D57 -2.07575 0.00000 0.00000 -0.00134 -0.00134 -2.07709 D58 2.17750 -0.00001 0.00000 -0.00132 -0.00132 2.17618 D59 2.07360 0.00000 0.00000 -0.00123 -0.00123 2.07237 D60 -0.00105 0.00000 0.00000 -0.00142 -0.00142 -0.00247 D61 -2.03098 -0.00001 0.00000 -0.00140 -0.00140 -2.03238 D62 -2.17964 0.00001 0.00000 -0.00117 -0.00117 -2.18081 D63 2.02890 0.00001 0.00000 -0.00136 -0.00136 2.02754 D64 -0.00103 0.00000 0.00000 -0.00134 -0.00134 -0.00237 D65 -0.16041 0.00001 0.00000 0.00016 0.00016 -0.16025 D66 2.98877 0.00000 0.00000 0.00016 0.00016 2.98893 D67 0.15926 0.00000 0.00000 -0.00002 -0.00002 0.15924 D68 -2.99028 0.00000 0.00000 0.00007 0.00007 -2.99020 D69 -0.00314 0.00001 0.00000 -0.00027 -0.00027 -0.00341 D70 -1.79930 0.00001 0.00000 -0.00025 -0.00025 -1.79955 D71 1.81795 0.00002 0.00000 0.00009 0.00009 1.81804 D72 1.79455 0.00000 0.00000 -0.00025 -0.00025 1.79429 D73 -0.00161 0.00001 0.00000 -0.00023 -0.00023 -0.00184 D74 -2.66755 0.00002 0.00000 0.00011 0.00011 -2.66744 D75 -1.82298 0.00000 0.00000 -0.00014 -0.00014 -1.82312 D76 2.66404 0.00001 0.00000 -0.00011 -0.00011 2.66393 D77 -0.00189 0.00002 0.00000 0.00022 0.00022 -0.00167 D78 -0.71888 0.00000 0.00000 -0.00003 -0.00003 -0.71891 D79 2.95180 -0.00001 0.00000 -0.00019 -0.00019 2.95161 D80 -1.83583 -0.00001 0.00000 -0.00021 -0.00021 -1.83604 D81 1.29725 -0.00001 0.00000 -0.00022 -0.00022 1.29702 D82 0.09829 -0.00002 0.00000 -0.00024 -0.00024 0.09805 D83 -3.05182 -0.00001 0.00000 -0.00025 -0.00025 -3.05207 D84 2.80139 -0.00001 0.00000 -0.00009 -0.00009 2.80130 D85 -0.34872 0.00000 0.00000 -0.00010 -0.00010 -0.34882 D86 1.83894 0.00000 0.00000 0.00001 0.00001 1.83895 D87 -1.29374 -0.00001 0.00000 -0.00010 -0.00010 -1.29383 D88 -0.09515 -0.00001 0.00000 -0.00013 -0.00013 -0.09529 D89 3.05535 -0.00002 0.00000 -0.00024 -0.00024 3.05512 D90 -2.79872 -0.00001 0.00000 0.00014 0.00014 -2.79858 D91 0.35178 -0.00002 0.00000 0.00004 0.00004 0.35182 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002524 0.001800 NO RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-1.029227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286622 1.613324 0.297763 2 6 0 -0.990471 1.405743 -0.213528 3 6 0 0.787352 -0.666884 -0.265842 4 6 0 1.200041 0.548564 0.270701 5 1 0 0.640447 2.623319 0.486384 6 1 0 -1.648865 2.260508 -0.349588 7 1 0 1.528218 -1.443105 -0.442586 8 1 0 2.256568 0.739492 0.438503 9 6 0 -0.642649 -1.125838 -0.066243 10 1 0 -0.677944 -1.657312 0.893934 11 1 0 -0.918149 -1.866071 -0.824811 12 6 0 -1.657160 0.056569 -0.038174 13 1 0 -2.166941 0.074433 0.934170 14 1 0 -2.446992 -0.081459 -0.784103 15 8 0 1.679189 1.948937 -2.641162 16 6 0 0.459418 -0.013277 -2.413238 17 6 0 -0.445059 1.047021 -2.386675 18 1 0 0.246082 -1.037414 -2.688200 19 1 0 -1.496194 1.006128 -2.638465 20 6 0 1.803476 0.554464 -2.657914 21 8 0 2.862189 0.015419 -2.838758 22 6 0 0.322144 2.291857 -2.612106 23 8 0 -0.046875 3.427491 -2.747517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391213 0.000000 3 C 2.401609 2.731148 0.000000 4 C 1.403133 2.401578 1.391224 0.000000 5 H 1.086674 2.152269 3.378292 2.159693 0.000000 6 H 2.141032 1.087483 3.809434 3.381091 2.464027 7 H 3.381040 3.809487 1.087493 2.140846 4.264613 8 H 2.159648 3.378209 2.152345 1.086674 2.482528 9 C 2.915314 2.559604 1.515052 2.512501 4.000989 10 H 3.461627 3.272071 2.114975 2.963298 4.497560 11 H 3.849394 3.329213 2.158525 3.393720 4.929815 12 C 2.512893 1.515089 2.559464 2.915658 3.484590 13 H 2.965328 2.115107 3.273747 3.464326 3.818214 14 H 3.393430 2.158420 3.327506 3.848427 4.296771 15 O 3.269428 3.649048 3.644178 3.266431 3.363825 16 C 3.166262 2.992410 2.268491 2.840372 3.923292 17 C 2.839412 2.269080 2.992363 3.164879 3.452174 18 H 3.992997 3.690810 2.509598 3.490051 4.861530 19 H 3.488345 2.509137 3.693628 3.992780 4.116457 20 C 3.486840 3.808653 2.871621 2.990143 3.939468 21 O 4.361721 4.864958 3.374964 3.565909 4.774290 22 C 2.988144 2.874253 3.804670 3.481429 3.132383 23 O 3.560358 3.376231 4.859892 4.353466 3.402532 6 7 8 9 10 6 H 0.000000 7 H 4.880497 0.000000 8 H 4.264620 2.463846 0.000000 9 C 3.544022 2.225973 3.484205 0.000000 10 H 4.223547 2.588304 3.816208 1.098021 0.000000 11 H 4.217634 2.511913 4.296946 1.095112 1.747960 12 C 2.225847 3.543897 4.001359 1.558238 2.182905 13 H 2.587540 4.225230 4.500602 2.182874 2.284221 14 H 2.512095 4.215804 4.928712 2.204927 2.903214 15 O 4.052694 4.045056 3.358639 4.634154 5.572971 16 C 3.724729 2.658987 3.453815 2.821476 3.864431 17 C 2.659215 3.724786 3.921096 3.185084 4.257939 18 H 4.464999 2.617487 4.120160 2.769895 3.750970 19 H 2.614524 4.468523 4.860252 3.448209 4.499032 20 C 4.489723 2.995618 3.134856 3.940013 4.864671 21 O 5.620142 3.106189 3.410497 4.612288 5.409580 22 C 3.000807 4.484570 3.931672 4.369540 5.374795 23 O 3.110994 5.613941 4.762553 5.317611 6.285987 11 12 13 14 15 11 H 0.000000 12 C 2.204876 0.000000 13 H 2.901560 1.098019 0.000000 14 H 2.350289 1.095124 1.747911 0.000000 15 O 4.959796 4.635497 5.575794 4.959491 0.000000 16 C 2.802434 3.182092 4.255654 3.332559 2.321654 17 C 3.339062 2.822347 3.865076 2.801685 2.321777 18 H 2.348259 3.441187 4.492265 3.433960 3.312749 19 H 3.445723 2.772921 3.752556 2.350643 3.312394 20 C 4.077561 4.368861 5.375659 4.688502 1.400101 21 O 4.678348 5.316906 6.287337 5.693716 2.275307 22 C 4.692666 3.941990 4.867092 4.079502 1.400004 23 O 5.698922 4.614832 5.412254 4.682765 2.275243 16 17 18 19 20 16 C 0.000000 17 C 1.393921 0.000000 18 H 1.081653 2.216633 0.000000 19 H 2.216829 1.081644 2.685901 0.000000 20 C 1.479422 2.317778 2.227212 3.330495 0.000000 21 O 2.440328 3.493776 2.824030 4.474050 1.201727 22 C 2.317765 1.479539 3.331009 2.227138 2.283632 23 O 3.493846 2.440368 4.474899 2.824078 3.418495 21 22 23 21 O 0.000000 22 C 3.418387 0.000000 23 O 4.484776 1.201739 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934539 -0.705981 1.458573 2 6 0 1.313672 -1.365765 0.293921 3 6 0 1.308125 1.365365 0.301990 4 6 0 0.931498 0.697143 1.462651 5 1 0 0.429063 -1.249119 2.252523 6 1 0 1.162998 -2.440512 0.224383 7 1 0 1.153304 2.439952 0.239279 8 1 0 0.423655 1.233392 2.259766 9 6 0 2.397055 0.783789 -0.576294 10 1 0 3.355379 1.146532 -0.181729 11 1 0 2.325069 1.183597 -1.593271 12 6 0 2.399076 -0.774437 -0.582277 13 1 0 3.359323 -1.137659 -0.192863 14 1 0 2.325703 -1.166676 -1.602111 15 8 0 -2.069430 -0.000800 0.377811 16 6 0 -0.382051 0.697593 -1.055742 17 6 0 -0.381930 -0.696327 -1.057192 18 1 0 -0.005023 1.344269 -1.836533 19 1 0 -0.006340 -1.341629 -1.839798 20 6 0 -1.509226 1.141540 -0.206580 21 8 0 -1.938493 2.241717 0.015878 22 6 0 -1.507746 -1.142091 -0.206976 23 8 0 -1.934725 -2.243057 0.016050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241419 0.8477677 0.6466980 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3727997091 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000027 0.000081 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683396011 A.U. after 7 cycles NFock= 7 Conv=0.59D-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 -0.000023895 -0.000026358 0.000021414 2 6 0.000023613 0.000010811 -0.000002522 3 6 0.000037348 -0.000010004 0.000087809 4 6 -0.000014996 -0.000012653 0.000020630 5 1 -0.000004231 -0.000009344 0.000007413 6 1 0.000009434 0.000014310 0.000017115 7 1 -0.000010958 -0.000006140 -0.000017057 8 1 -0.000006578 -0.000003877 0.000003951 9 6 -0.000009449 0.000016015 -0.000025448 10 1 -0.000007884 -0.000004748 -0.000008716 11 1 0.000005710 0.000002600 -0.000017321 12 6 0.000022054 0.000007329 -0.000038025 13 1 -0.000006002 0.000002055 -0.000010970 14 1 0.000003322 0.000007346 -0.000019718 15 8 0.000002712 0.000004892 0.000001851 16 6 -0.000037904 0.000017777 -0.000047606 17 6 0.000008187 -0.000025440 -0.000010852 18 1 0.000024632 -0.000005617 -0.000015876 19 1 -0.000025638 -0.000011436 0.000031498 20 6 0.000005823 0.000017604 0.000016561 21 8 0.000008285 0.000003459 0.000017352 22 6 -0.000006976 0.000006338 0.000002133 23 8 0.000003393 0.000005078 -0.000013616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087809 RMS 0.000019655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047710 RMS 0.000012683 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 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 --- -0.02757 0.00248 0.00304 0.01011 0.01256 Eigenvalues --- 0.01303 0.01508 0.01594 0.01736 0.01865 Eigenvalues --- 0.02217 0.02287 0.02614 0.03028 0.03207 Eigenvalues --- 0.03622 0.03925 0.04227 0.04448 0.04562 Eigenvalues --- 0.04629 0.04869 0.05642 0.06159 0.07971 Eigenvalues --- 0.08273 0.08569 0.09055 0.09345 0.11081 Eigenvalues --- 0.11322 0.11538 0.11829 0.13355 0.13682 Eigenvalues --- 0.15049 0.16790 0.19096 0.21325 0.23653 Eigenvalues --- 0.24592 0.25149 0.25226 0.27493 0.28073 Eigenvalues --- 0.29138 0.30174 0.31482 0.31727 0.32268 Eigenvalues --- 0.32924 0.33109 0.33878 0.35784 0.35873 Eigenvalues --- 0.35939 0.36342 0.43309 0.46237 0.49638 Eigenvalues --- 0.52788 0.93151 0.941681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D74 R2 1 0.51595 0.50809 -0.17140 -0.16435 0.16404 D2 D14 D85 D13 D84 1 -0.13898 0.13550 0.13546 0.13306 0.12804 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05067 -0.07027 0.00000 -0.02757 2 R2 -0.03868 0.16404 -0.00001 0.00248 3 R3 -0.00023 -0.00039 0.00000 0.00304 4 R4 0.00214 -0.00078 -0.00001 0.01011 5 R5 0.02283 -0.01202 0.00000 0.01256 6 R6 -0.39015 0.50809 0.00000 0.01303 7 R7 0.05826 -0.06775 0.00000 0.01508 8 R8 0.00237 0.00039 0.00000 0.01594 9 R9 0.01658 0.00237 0.00000 0.01736 10 R10 -0.47329 0.51595 0.00000 0.01865 11 R11 -0.00023 0.00202 0.00000 0.02217 12 R12 -0.05214 0.12227 0.00000 0.02287 13 R13 -0.00180 0.00003 -0.00001 0.02614 14 R14 0.00064 -0.00039 0.00000 0.03028 15 R15 0.00166 0.02492 0.00000 0.03207 16 R16 -0.00180 0.00050 0.00000 0.03622 17 R17 0.00063 0.00229 0.00000 0.03925 18 R18 0.00434 0.00629 0.00000 0.04227 19 R19 0.00364 0.00221 0.00000 0.04448 20 R20 0.06408 -0.09595 0.00000 0.04562 21 R21 0.00870 -0.00073 -0.00001 0.04629 22 R22 0.01699 -0.01200 0.00000 0.04869 23 R23 0.00659 -0.00592 0.00001 0.05642 24 R24 0.01464 -0.00570 0.00000 0.06159 25 R25 -0.00180 0.00025 -0.00001 0.07971 26 R26 -0.00181 0.00131 0.00000 0.08273 27 A1 -0.01410 0.00629 0.00001 0.08569 28 A2 0.00619 0.01228 -0.00001 0.09055 29 A3 0.02049 -0.01217 0.00001 0.09345 30 A4 -0.00552 0.03558 0.00001 0.11081 31 A5 -0.04079 0.03921 0.00000 0.11322 32 A6 0.02561 -0.09623 0.00000 0.11538 33 A7 -0.01288 -0.00974 -0.00001 0.11829 34 A8 0.07678 -0.04312 0.00001 0.13355 35 A9 0.03494 -0.01086 0.00000 0.13682 36 A10 -0.00544 -0.00032 0.00000 0.15049 37 A11 -0.04030 0.02409 0.00005 0.16790 38 A12 0.05326 -0.09239 0.00001 0.19096 39 A13 -0.01097 0.02339 -0.00003 0.21325 40 A14 0.02742 0.00254 0.00000 0.23653 41 A15 0.04962 -0.01658 -0.00004 0.24592 42 A16 -0.00642 0.01895 -0.00004 0.25149 43 A17 0.01488 -0.01547 0.00003 0.25226 44 A18 0.00412 0.00015 -0.00002 0.27493 45 A19 -0.05485 0.06957 -0.00001 0.28073 46 A20 0.00762 -0.01199 -0.00001 0.29138 47 A21 -0.00390 0.00333 -0.00001 0.30174 48 A22 -0.01307 0.02289 0.00000 0.31482 49 A23 0.00599 -0.00015 -0.00001 0.31727 50 A24 0.00638 -0.00725 0.00003 0.32268 51 A25 -0.00118 -0.00869 0.00000 0.32924 52 A26 -0.00625 0.02834 0.00001 0.33109 53 A27 0.00574 -0.01209 -0.00002 0.33878 54 A28 -0.00629 -0.00692 -0.00001 0.35784 55 A29 0.00380 -0.00524 0.00000 0.35873 56 A30 -0.00265 -0.00204 -0.00001 0.35939 57 A31 0.00707 -0.00469 0.00000 0.36342 58 A32 0.01579 -0.01294 0.00012 0.43309 59 A33 0.00463 0.00084 0.00001 0.46237 60 A34 0.09475 -0.06164 -0.00004 0.49638 61 A35 0.04407 -0.03567 0.00000 0.52788 62 A36 -0.04253 0.00700 0.00000 0.93151 63 A37 -0.01200 0.01652 0.00000 0.94168 64 A38 -0.01576 0.02412 0.000001000.00000 65 A39 0.03347 -0.01295 0.000001000.00000 66 A40 0.06973 -0.04794 0.000001000.00000 67 A41 0.04758 -0.05692 0.000001000.00000 68 A42 -0.04444 0.00641 0.000001000.00000 69 A43 -0.00409 0.01657 0.000001000.00000 70 A44 -0.02470 0.03384 0.000001000.00000 71 A45 -0.02083 0.06828 0.000001000.00000 72 A46 0.00610 -0.00864 0.000001000.00000 73 A47 0.00077 0.00457 0.000001000.00000 74 A48 -0.00684 0.00412 0.000001000.00000 75 A49 0.00230 -0.00741 0.000001000.00000 76 A50 0.00262 0.00304 0.000001000.00000 77 A51 -0.00493 0.00453 0.000001000.00000 78 D1 -0.04133 0.02114 0.000001000.00000 79 D2 0.10976 -0.13898 0.000001000.00000 80 D3 0.06370 -0.07812 0.000001000.00000 81 D4 0.01697 0.04745 0.000001000.00000 82 D5 0.16807 -0.11267 0.000001000.00000 83 D6 0.12200 -0.05180 0.000001000.00000 84 D7 -0.00270 0.00741 0.000001000.00000 85 D8 0.05307 0.02342 0.000001000.00000 86 D9 -0.05871 -0.02246 0.000001000.00000 87 D10 -0.00294 -0.00645 0.000001000.00000 88 D11 0.11682 -0.11053 0.000001000.00000 89 D12 -0.03686 0.05665 0.000001000.00000 90 D13 -0.10420 0.13306 0.000001000.00000 91 D14 -0.09942 0.13550 0.000001000.00000 92 D15 -0.09109 0.11977 0.000001000.00000 93 D16 0.04139 -0.03421 0.000001000.00000 94 D17 0.04617 -0.03177 0.000001000.00000 95 D18 0.05450 -0.04750 0.000001000.00000 96 D19 -0.06174 0.02219 0.000001000.00000 97 D20 -0.05696 0.02463 0.000001000.00000 98 D21 -0.04863 0.00890 0.000001000.00000 99 D22 -0.00090 0.05976 0.000001000.00000 100 D23 -0.01335 0.04481 0.000001000.00000 101 D24 -0.02372 0.06719 0.000001000.00000 102 D25 0.02148 0.05891 0.000001000.00000 103 D26 0.00903 0.04395 0.000001000.00000 104 D27 -0.00134 0.06633 0.000001000.00000 105 D28 0.02840 0.03947 0.000001000.00000 106 D29 0.01595 0.02452 0.000001000.00000 107 D30 0.00558 0.04690 0.000001000.00000 108 D31 0.03653 -0.00123 0.000001000.00000 109 D32 -0.02101 -0.01498 0.000001000.00000 110 D33 -0.10727 0.12195 0.000001000.00000 111 D34 -0.16481 0.10820 0.000001000.00000 112 D35 -0.02707 0.05278 0.000001000.00000 113 D36 -0.08462 0.03903 0.000001000.00000 114 D37 0.09487 -0.10165 0.000001000.00000 115 D38 0.08556 -0.09654 0.000001000.00000 116 D39 0.10002 -0.10490 0.000001000.00000 117 D40 -0.04407 0.01285 0.000001000.00000 118 D41 -0.05338 0.01796 0.000001000.00000 119 D42 -0.03892 0.00959 0.000001000.00000 120 D43 0.01123 0.01126 0.000001000.00000 121 D44 0.00192 0.01637 0.000001000.00000 122 D45 0.01637 0.00800 0.000001000.00000 123 D46 0.02866 -0.00638 0.000001000.00000 124 D47 0.03608 0.01005 0.000001000.00000 125 D48 0.03385 -0.00200 0.000001000.00000 126 D49 0.01216 0.01859 0.000001000.00000 127 D50 0.01957 0.03502 0.000001000.00000 128 D51 0.01734 0.02297 0.000001000.00000 129 D52 0.00834 -0.00230 0.000001000.00000 130 D53 0.01576 0.01413 0.000001000.00000 131 D54 0.01353 0.00208 0.000001000.00000 132 D55 0.20340 -0.07467 0.000001000.00000 133 D56 0.00036 -0.01935 0.000001000.00000 134 D57 -0.00545 -0.01855 0.000001000.00000 135 D58 -0.01483 -0.00847 0.000001000.00000 136 D59 0.00596 -0.02483 0.000001000.00000 137 D60 0.00015 -0.02403 0.000001000.00000 138 D61 -0.00924 -0.01395 0.000001000.00000 139 D62 0.01645 -0.03448 0.000001000.00000 140 D63 0.01064 -0.03368 0.000001000.00000 141 D64 0.00126 -0.02359 0.000001000.00000 142 D65 0.04341 0.00799 0.000001000.00000 143 D66 0.04030 0.00138 0.000001000.00000 144 D67 -0.04182 -0.04028 0.000001000.00000 145 D68 -0.04246 -0.02119 0.000001000.00000 146 D69 -0.01549 -0.02346 0.000001000.00000 147 D70 -0.11514 0.04841 0.000001000.00000 148 D71 0.04979 -0.08594 0.000001000.00000 149 D72 0.09447 -0.10187 0.000001000.00000 150 D73 -0.00519 -0.03000 0.000001000.00000 151 D74 0.15975 -0.16435 0.000001000.00000 152 D75 -0.06201 0.00962 0.000001000.00000 153 D76 -0.16166 0.08149 0.000001000.00000 154 D77 0.00327 -0.05286 0.000001000.00000 155 D78 0.06817 -0.05006 0.000001000.00000 156 D79 0.24254 -0.17140 0.000001000.00000 157 D80 -0.04862 0.03930 0.000001000.00000 158 D81 -0.04507 0.04672 0.000001000.00000 159 D82 -0.02964 0.03072 0.000001000.00000 160 D83 -0.02610 0.03814 0.000001000.00000 161 D84 -0.18255 0.12804 0.000001000.00000 162 D85 -0.17901 0.13546 0.000001000.00000 163 D86 0.07799 0.02522 0.000001000.00000 164 D87 0.07865 0.00380 0.000001000.00000 165 D88 0.02430 0.05699 0.000001000.00000 166 D89 0.02497 0.03557 0.000001000.00000 167 D90 0.18308 -0.05823 0.000001000.00000 168 D91 0.18375 -0.07965 0.000001000.00000 RFO step: Lambda0=2.716240531D-10 Lambda=-1.69417258D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041854 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62901 -0.00001 0.00000 0.00002 0.00002 2.62903 R2 2.65154 0.00000 0.00000 -0.00006 -0.00006 2.65148 R3 2.05352 -0.00001 0.00000 0.00000 0.00000 2.05351 R4 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R5 2.86310 -0.00004 0.00000 0.00002 0.00002 2.86313 R6 4.28794 -0.00001 0.00000 -0.00028 -0.00028 4.28766 R7 2.62903 -0.00001 0.00000 -0.00001 -0.00001 2.62902 R8 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05506 R9 2.86303 -0.00002 0.00000 -0.00001 -0.00001 2.86303 R10 4.28683 0.00004 0.00000 0.00003 0.00003 4.28685 R11 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R12 8.43763 0.00001 0.00000 0.00024 0.00024 8.43786 R13 2.07496 0.00000 0.00000 0.00001 0.00001 2.07496 R14 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R15 2.94464 -0.00001 0.00000 0.00000 0.00000 2.94464 R16 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R17 2.06948 0.00000 0.00000 0.00000 0.00000 2.06949 R18 2.64581 -0.00001 0.00000 -0.00001 -0.00001 2.64580 R19 2.64562 -0.00001 0.00000 0.00000 0.00000 2.64563 R20 2.63413 0.00000 0.00000 0.00002 0.00002 2.63415 R21 2.04403 0.00000 0.00000 0.00001 0.00001 2.04403 R22 2.79570 0.00001 0.00000 0.00002 0.00002 2.79573 R23 2.04401 0.00002 0.00000 0.00000 0.00000 2.04401 R24 2.79592 0.00000 0.00000 -0.00002 -0.00002 2.79591 R25 2.27093 0.00000 0.00000 0.00000 0.00000 2.27094 R26 2.27096 0.00000 0.00000 0.00000 0.00000 2.27095 A1 2.06834 0.00000 0.00000 0.00008 0.00008 2.06843 A2 2.09597 0.00000 0.00000 -0.00006 -0.00006 2.09592 A3 2.09057 0.00000 0.00000 -0.00003 -0.00003 2.09054 A4 2.07655 0.00000 0.00000 -0.00013 -0.00013 2.07642 A5 2.08779 0.00000 0.00000 0.00008 0.00008 2.08787 A6 1.72634 0.00004 0.00000 0.00022 0.00022 1.72656 A7 2.03532 0.00001 0.00000 0.00001 0.00001 2.03533 A8 1.72132 0.00000 0.00000 0.00029 0.00029 1.72162 A9 1.64671 -0.00004 0.00000 -0.00041 -0.00041 1.64630 A10 2.07622 0.00000 0.00000 0.00010 0.00010 2.07632 A11 2.08729 0.00000 0.00000 -0.00010 -0.00010 2.08719 A12 1.72768 0.00003 0.00000 0.00006 0.00006 1.72774 A13 2.03555 0.00000 0.00000 0.00004 0.00004 2.03559 A14 1.72166 0.00000 0.00000 -0.00016 -0.00016 1.72149 A15 1.64642 -0.00005 0.00000 0.00000 0.00000 1.64641 A16 2.06837 0.00000 0.00000 -0.00004 -0.00004 2.06833 A17 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A18 2.09608 0.00000 0.00000 0.00004 0.00004 2.09612 A19 0.68886 0.00000 0.00000 -0.00029 -0.00029 0.68857 A20 1.86729 0.00000 0.00000 -0.00009 -0.00009 1.86721 A21 1.92939 0.00000 0.00000 0.00001 0.00001 1.92940 A22 1.96820 0.00000 0.00000 0.00004 0.00004 1.96823 A23 1.84467 0.00000 0.00000 0.00005 0.00005 1.84472 A24 1.90774 0.00000 0.00000 -0.00003 -0.00003 1.90771 A25 1.94078 0.00001 0.00000 0.00002 0.00002 1.94080 A26 1.96832 0.00001 0.00000 -0.00002 -0.00002 1.96830 A27 1.86743 0.00000 0.00000 0.00013 0.00013 1.86756 A28 1.92919 -0.00002 0.00000 -0.00009 -0.00009 1.92910 A29 1.90770 -0.00001 0.00000 0.00004 0.00004 1.90774 A30 1.94084 0.00001 0.00000 -0.00002 -0.00002 1.94082 A31 1.84459 0.00000 0.00000 -0.00003 -0.00003 1.84455 A32 1.90737 0.00000 0.00000 0.00000 0.00000 1.90736 A33 1.87017 0.00000 0.00000 0.00006 0.00006 1.87023 A34 1.56714 0.00000 0.00000 0.00001 0.00001 1.56715 A35 1.70701 0.00001 0.00000 -0.00009 -0.00009 1.70692 A36 2.21065 0.00001 0.00000 0.00004 0.00004 2.21069 A37 1.87627 0.00000 0.00000 -0.00002 -0.00002 1.87625 A38 2.09497 0.00000 0.00000 -0.00001 -0.00001 2.09496 A39 1.86970 0.00000 0.00000 -0.00003 -0.00003 1.86967 A40 1.56613 -0.00001 0.00000 -0.00006 -0.00006 1.56607 A41 1.70878 0.00001 0.00000 0.00023 0.00023 1.70902 A42 2.21102 0.00001 0.00000 -0.00006 -0.00006 2.21097 A43 1.87614 0.00000 0.00000 0.00001 0.00001 1.87615 A44 2.09469 -0.00001 0.00000 -0.00001 -0.00001 2.09468 A45 0.72458 -0.00001 0.00000 -0.00004 -0.00004 0.72454 A46 1.87506 0.00000 0.00000 0.00002 0.00002 1.87508 A47 2.12558 0.00000 0.00000 -0.00001 -0.00001 2.12558 A48 2.28251 0.00000 0.00000 -0.00001 -0.00001 2.28250 A49 1.87518 0.00001 0.00000 0.00000 0.00000 1.87518 A50 2.12560 0.00000 0.00000 0.00000 0.00000 2.12561 A51 2.28237 0.00000 0.00000 0.00000 0.00000 2.28237 D1 -2.96617 0.00000 0.00000 -0.00019 -0.00019 -2.96635 D2 0.61723 -0.00001 0.00000 -0.00008 -0.00008 0.61715 D3 -1.13198 0.00002 0.00000 0.00025 0.00025 -1.13172 D4 -0.07839 -0.00001 0.00000 -0.00020 -0.00020 -0.07859 D5 -2.77818 -0.00001 0.00000 -0.00009 -0.00009 -2.77827 D6 1.75580 0.00002 0.00000 0.00024 0.00024 1.75604 D7 -0.00032 0.00000 0.00000 -0.00032 -0.00032 -0.00064 D8 2.88858 -0.00001 0.00000 -0.00031 -0.00031 2.88826 D9 -2.88891 0.00000 0.00000 -0.00030 -0.00030 -2.88920 D10 -0.00001 0.00000 0.00000 -0.00029 -0.00029 -0.00030 D11 2.11333 0.00003 0.00000 0.00042 0.00042 2.11374 D12 -1.45702 0.00003 0.00000 0.00033 0.00033 -1.45670 D13 -0.58290 0.00000 0.00000 0.00082 0.00082 -0.58208 D14 1.51524 0.00000 0.00000 0.00094 0.00094 1.51618 D15 -2.76767 0.00000 0.00000 0.00093 0.00093 -2.76674 D16 2.99035 0.00000 0.00000 0.00096 0.00096 2.99131 D17 -1.19470 0.00000 0.00000 0.00109 0.00109 -1.19361 D18 0.80557 0.00000 0.00000 0.00108 0.00108 0.80665 D19 1.21173 0.00003 0.00000 0.00084 0.00084 1.21257 D20 -2.97332 0.00002 0.00000 0.00097 0.00097 -2.97235 D21 -0.97305 0.00002 0.00000 0.00096 0.00096 -0.97209 D22 0.98653 -0.00003 0.00000 -0.00009 -0.00009 0.98644 D23 -3.05244 -0.00002 0.00000 -0.00018 -0.00018 -3.05262 D24 -0.95294 -0.00003 0.00000 -0.00019 -0.00019 -0.95312 D25 3.10393 -0.00002 0.00000 -0.00009 -0.00009 3.10383 D26 -0.93504 -0.00001 0.00000 -0.00018 -0.00018 -0.93523 D27 1.16445 -0.00002 0.00000 -0.00018 -0.00018 1.16427 D28 -1.12373 -0.00002 0.00000 -0.00012 -0.00012 -1.12385 D29 1.12048 -0.00001 0.00000 -0.00021 -0.00021 1.12027 D30 -3.06320 -0.00002 0.00000 -0.00021 -0.00021 -3.06342 D31 2.96690 -0.00001 0.00000 -0.00011 -0.00011 2.96679 D32 0.07884 0.00000 0.00000 -0.00011 -0.00011 0.07873 D33 -0.61794 0.00001 0.00000 0.00001 0.00001 -0.61793 D34 2.77718 0.00002 0.00000 0.00001 0.00001 2.77719 D35 1.13160 -0.00003 0.00000 0.00002 0.00002 1.13162 D36 -1.75647 -0.00002 0.00000 0.00002 0.00002 -1.75645 D37 -1.51169 0.00000 0.00000 0.00080 0.00080 -1.51089 D38 2.77109 0.00000 0.00000 0.00079 0.00079 2.77187 D39 0.58632 -0.00001 0.00000 0.00073 0.00073 0.58705 D40 1.19670 0.00001 0.00000 0.00093 0.00093 1.19763 D41 -0.80371 0.00001 0.00000 0.00092 0.00092 -0.80279 D42 -2.98847 0.00001 0.00000 0.00086 0.00086 -2.98761 D43 2.97558 -0.00001 0.00000 0.00075 0.00075 2.97633 D44 0.97518 -0.00001 0.00000 0.00074 0.00074 0.97592 D45 -1.20958 -0.00002 0.00000 0.00068 0.00068 -1.20891 D46 -0.98027 0.00001 0.00000 0.00010 0.00010 -0.98017 D47 3.05859 0.00000 0.00000 0.00004 0.00004 3.05863 D48 0.95879 0.00001 0.00000 0.00005 0.00005 0.95884 D49 -3.09777 0.00000 0.00000 0.00002 0.00002 -3.09775 D50 0.94109 -0.00001 0.00000 -0.00003 -0.00003 0.94105 D51 -1.15872 -0.00001 0.00000 -0.00002 -0.00002 -1.15874 D52 1.12966 0.00000 0.00000 0.00001 0.00001 1.12967 D53 -1.11467 0.00000 0.00000 -0.00005 -0.00005 -1.11472 D54 3.06871 0.00000 0.00000 -0.00004 -0.00004 3.06868 D55 -1.60631 -0.00003 0.00000 -0.00007 -0.00007 -1.60638 D56 -0.00225 0.00000 0.00000 -0.00103 -0.00103 -0.00328 D57 -2.07709 0.00000 0.00000 -0.00122 -0.00122 -2.07831 D58 2.17618 0.00000 0.00000 -0.00119 -0.00119 2.17500 D59 2.07237 0.00000 0.00000 -0.00114 -0.00114 2.07123 D60 -0.00247 0.00000 0.00000 -0.00132 -0.00132 -0.00379 D61 -2.03238 0.00000 0.00000 -0.00129 -0.00129 -2.03367 D62 -2.18081 0.00001 0.00000 -0.00109 -0.00109 -2.18189 D63 2.02754 0.00001 0.00000 -0.00127 -0.00127 2.02627 D64 -0.00237 0.00000 0.00000 -0.00124 -0.00124 -0.00361 D65 -0.16025 0.00001 0.00000 0.00008 0.00008 -0.16018 D66 2.98893 0.00000 0.00000 0.00010 0.00010 2.98904 D67 0.15924 0.00000 0.00000 0.00009 0.00009 0.15934 D68 -2.99020 0.00000 0.00000 0.00014 0.00014 -2.99006 D69 -0.00341 0.00001 0.00000 -0.00006 -0.00006 -0.00347 D70 -1.79955 0.00001 0.00000 0.00008 0.00008 -1.79947 D71 1.81804 0.00002 0.00000 0.00019 0.00019 1.81823 D72 1.79429 0.00001 0.00000 0.00002 0.00002 1.79431 D73 -0.00184 0.00001 0.00000 0.00016 0.00016 -0.00169 D74 -2.66744 0.00001 0.00000 0.00027 0.00027 -2.66717 D75 -1.82312 0.00001 0.00000 0.00003 0.00003 -1.82309 D76 2.66393 0.00001 0.00000 0.00017 0.00017 2.66410 D77 -0.00167 0.00001 0.00000 0.00028 0.00028 -0.00138 D78 -0.71891 0.00000 0.00000 -0.00010 -0.00010 -0.71901 D79 2.95161 0.00000 0.00000 -0.00011 -0.00011 2.95150 D80 -1.83604 -0.00001 0.00000 -0.00025 -0.00025 -1.83629 D81 1.29702 0.00000 0.00000 -0.00028 -0.00028 1.29675 D82 0.09805 -0.00001 0.00000 -0.00023 -0.00023 0.09782 D83 -3.05207 -0.00001 0.00000 -0.00026 -0.00026 -3.05233 D84 2.80130 -0.00001 0.00000 -0.00021 -0.00021 2.80109 D85 -0.34882 0.00000 0.00000 -0.00023 -0.00023 -0.34905 D86 1.83895 -0.00001 0.00000 -0.00018 -0.00018 1.83877 D87 -1.29383 -0.00001 0.00000 -0.00024 -0.00024 -1.29407 D88 -0.09529 -0.00001 0.00000 -0.00024 -0.00024 -0.09553 D89 3.05512 -0.00001 0.00000 -0.00030 -0.00030 3.05482 D90 -2.79858 -0.00001 0.00000 -0.00012 -0.00012 -2.79870 D91 0.35182 -0.00001 0.00000 -0.00017 -0.00017 0.35165 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002398 0.001800 NO RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-8.457300D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286768 1.613145 0.298066 2 6 0 -0.990302 1.405764 -0.213393 3 6 0 0.787476 -0.666930 -0.265841 4 6 0 1.200223 0.548460 0.270771 5 1 0 0.640558 2.623090 0.487013 6 1 0 -1.648627 2.260662 -0.349004 7 1 0 1.528267 -1.443141 -0.442918 8 1 0 2.256760 0.739425 0.438443 9 6 0 -0.642514 -1.125807 -0.066010 10 1 0 -0.677744 -1.656622 0.894536 11 1 0 -0.917956 -1.866551 -0.824100 12 6 0 -1.657103 0.056548 -0.038678 13 1 0 -2.167831 0.074236 0.933166 14 1 0 -2.446226 -0.081407 -0.785372 15 8 0 1.679034 1.948944 -2.641386 16 6 0 0.459199 -0.013221 -2.413169 17 6 0 -0.445205 1.047150 -2.386484 18 1 0 0.245805 -1.037343 -2.688154 19 1 0 -1.496386 1.006258 -2.638071 20 6 0 1.803280 0.554470 -2.657918 21 8 0 2.861988 0.015372 -2.838640 22 6 0 0.321999 2.291904 -2.612297 23 8 0 -0.047012 3.427503 -2.748016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391225 0.000000 3 C 2.401550 2.731173 0.000000 4 C 1.403103 2.401621 1.391217 0.000000 5 H 1.086673 2.152245 3.378255 2.159647 0.000000 6 H 2.140965 1.087489 3.809502 3.381080 2.463868 7 H 3.381015 3.809480 1.087489 2.140898 4.264626 8 H 2.159621 3.378212 2.152358 1.086671 2.482471 9 C 2.915128 2.559595 1.515049 2.512423 4.000792 10 H 3.460844 3.271607 2.114909 2.962808 4.496658 11 H 3.849533 3.329601 2.158529 3.393775 4.929997 12 C 2.512972 1.515102 2.559490 2.915827 3.484643 13 H 2.965915 2.115216 3.274261 3.465176 3.818738 14 H 3.393317 2.158368 3.327097 3.848215 4.296686 15 O 3.269792 3.649047 3.644294 3.266691 3.364489 16 C 3.166322 2.992254 2.268505 2.840446 3.923529 17 C 2.839532 2.268933 2.992439 3.164984 3.452456 18 H 3.993028 3.690688 2.509624 3.490118 4.861717 19 H 3.488388 2.508942 3.693651 3.992823 4.116652 20 C 3.486896 3.808478 2.871534 2.990140 3.939759 21 O 4.361600 4.864694 3.374674 3.565681 4.774402 22 C 2.988673 2.874390 3.804894 3.481804 3.133191 23 O 3.561168 3.376616 4.860240 4.354027 3.403710 6 7 8 9 10 6 H 0.000000 7 H 4.880537 0.000000 8 H 4.264538 2.463959 0.000000 9 C 3.544082 2.225995 3.484158 0.000000 10 H 4.223046 2.588599 3.815807 1.098023 0.000000 11 H 4.218233 2.511690 4.296970 1.095113 1.747994 12 C 2.225869 3.543877 4.001536 1.558236 2.182884 13 H 2.587275 4.225777 4.501582 2.182899 2.284233 14 H 2.512344 4.215233 4.928445 2.204909 2.903604 15 O 4.052840 4.045026 3.358877 4.634246 5.572904 16 C 3.724816 2.658847 3.453895 2.821484 3.864495 17 C 2.659354 3.724727 3.921164 3.185163 4.257881 18 H 4.465125 2.617339 4.120249 2.769941 3.751282 19 H 2.614677 4.468420 4.860272 3.448231 4.498935 20 C 4.489748 2.995381 3.134854 3.939953 4.864601 21 O 5.620077 3.105729 3.410253 4.612082 5.409424 22 C 3.001140 4.484624 3.931986 4.369738 5.374777 23 O 3.111583 5.614103 4.763051 5.317932 6.286043 11 12 13 14 15 11 H 0.000000 12 C 2.204889 0.000000 13 H 2.901177 1.098015 0.000000 14 H 2.350286 1.095125 1.747885 0.000000 15 O 4.960332 4.635198 5.575870 4.958314 0.000000 16 C 2.802950 3.181480 4.255220 3.331046 2.321674 17 C 3.339789 2.821734 3.864463 2.800229 2.321766 18 H 2.348749 3.440550 4.491682 3.432408 3.312740 19 H 3.446463 2.772116 3.751432 2.348980 3.312394 20 C 4.077911 4.368363 5.375522 4.687117 1.400096 21 O 4.678459 5.316358 6.287214 5.692311 2.275300 22 C 4.693388 3.941723 4.866992 4.078398 1.400004 23 O 5.699737 4.614785 5.412335 4.681949 2.275245 16 17 18 19 20 16 C 0.000000 17 C 1.393931 0.000000 18 H 1.081656 2.216667 0.000000 19 H 2.216806 1.081642 2.685897 0.000000 20 C 1.479435 2.317778 2.227220 3.330510 0.000000 21 O 2.440335 3.493785 2.824051 4.474092 1.201728 22 C 2.317774 1.479530 3.330983 2.227122 2.283627 23 O 3.493845 2.440357 4.474838 2.824039 3.418481 21 22 23 21 O 0.000000 22 C 3.418388 0.000000 23 O 4.484766 1.201737 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934723 -0.705753 1.458844 2 6 0 1.313359 -1.365945 0.294247 3 6 0 1.308457 1.365213 0.301750 4 6 0 0.931815 0.697342 1.462601 5 1 0 0.429461 -1.248634 2.253104 6 1 0 1.162639 -2.440730 0.225296 7 1 0 1.153693 2.439780 0.238623 8 1 0 0.424064 1.233823 2.259614 9 6 0 2.397288 0.783171 -0.576343 10 1 0 3.355674 1.145267 -0.181328 11 1 0 2.325861 1.183258 -1.593250 12 6 0 2.398444 -0.775052 -0.582662 13 1 0 3.358838 -1.138928 -0.194237 14 1 0 2.323925 -1.167009 -1.602522 15 8 0 -2.069479 -0.000307 0.377802 16 6 0 -0.381832 0.697358 -1.055824 17 6 0 -0.382044 -0.696573 -1.056902 18 1 0 -0.004707 1.343771 -1.836789 19 1 0 -0.006518 -1.342124 -1.839329 20 6 0 -1.508859 1.141773 -0.206687 21 8 0 -1.937713 2.242127 0.015698 22 6 0 -1.508137 -1.141854 -0.206815 23 8 0 -1.935584 -2.242639 0.016196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241087 0.8477632 0.6467052 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3716463612 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 -0.000025 0.000124 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683396183 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 -0.000030937 -0.000004491 0.000020341 2 6 0.000024390 0.000001549 0.000007287 3 6 0.000026774 -0.000008675 0.000063509 4 6 -0.000006354 -0.000024968 0.000007793 5 1 -0.000004184 -0.000006525 0.000007326 6 1 0.000005631 0.000005716 0.000002460 7 1 -0.000007750 -0.000005680 -0.000006563 8 1 -0.000004682 -0.000005300 0.000008186 9 6 -0.000007163 0.000010543 -0.000015403 10 1 -0.000010822 -0.000009427 -0.000010775 11 1 0.000003657 0.000006279 -0.000015933 12 6 0.000014065 0.000008735 -0.000036140 13 1 0.000000280 0.000002441 -0.000006270 14 1 -0.000002783 0.000004164 -0.000010546 15 8 0.000003278 0.000004820 0.000003636 16 6 -0.000025235 0.000025512 -0.000039823 17 6 0.000007995 -0.000025359 -0.000014088 18 1 0.000022130 -0.000003462 -0.000011840 19 1 -0.000023220 -0.000006513 0.000023682 20 6 0.000005889 0.000014403 0.000013042 21 8 0.000008081 0.000003073 0.000014151 22 6 -0.000002599 0.000008384 0.000004557 23 8 0.000003560 0.000004786 -0.000008590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063509 RMS 0.000015845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037381 RMS 0.000009455 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 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 --- -0.02799 0.00293 0.00324 0.00962 0.01254 Eigenvalues --- 0.01307 0.01504 0.01613 0.01760 0.01883 Eigenvalues --- 0.02203 0.02320 0.02570 0.03030 0.03210 Eigenvalues --- 0.03621 0.03926 0.04216 0.04448 0.04563 Eigenvalues --- 0.04620 0.04886 0.05611 0.06157 0.07904 Eigenvalues --- 0.08273 0.08555 0.09061 0.09342 0.11062 Eigenvalues --- 0.11319 0.11538 0.11822 0.13333 0.13681 Eigenvalues --- 0.15048 0.16437 0.19097 0.21176 0.23654 Eigenvalues --- 0.24295 0.24945 0.25204 0.27475 0.28072 Eigenvalues --- 0.29125 0.30162 0.31482 0.31712 0.32133 Eigenvalues --- 0.32923 0.33100 0.33825 0.35762 0.35872 Eigenvalues --- 0.35926 0.36325 0.41909 0.46212 0.49532 Eigenvalues --- 0.52782 0.93151 0.941661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D79 R2 D74 1 0.51092 0.50842 -0.17287 0.16366 -0.16259 D14 D13 D2 D85 R12 1 0.14633 0.14138 -0.14114 0.13679 0.13660 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05067 -0.06956 0.00001 -0.02799 2 R2 -0.03866 0.16366 0.00001 0.00293 3 R3 -0.00023 -0.00026 -0.00001 0.00324 4 R4 0.00214 -0.00089 -0.00001 0.00962 5 R5 0.02283 -0.01091 0.00000 0.01254 6 R6 -0.39008 0.51092 0.00000 0.01307 7 R7 0.05826 -0.06804 0.00000 0.01504 8 R8 0.00237 0.00042 0.00000 0.01613 9 R9 0.01656 0.00241 0.00000 0.01760 10 R10 -0.47330 0.50842 0.00000 0.01883 11 R11 -0.00023 0.00182 0.00000 0.02203 12 R12 -0.05220 0.13660 -0.00001 0.02320 13 R13 -0.00180 0.00007 0.00000 0.02570 14 R14 0.00064 -0.00050 0.00000 0.03030 15 R15 0.00166 0.02496 0.00000 0.03210 16 R16 -0.00179 0.00043 0.00000 0.03621 17 R17 0.00063 0.00218 0.00000 0.03926 18 R18 0.00433 0.00602 0.00000 0.04216 19 R19 0.00364 0.00269 0.00000 0.04448 20 R20 0.06409 -0.09512 0.00000 0.04563 21 R21 0.00870 -0.00049 -0.00001 0.04620 22 R22 0.01698 -0.01179 0.00000 0.04886 23 R23 0.00659 -0.00616 0.00000 0.05611 24 R24 0.01465 -0.00599 -0.00001 0.06157 25 R25 -0.00180 0.00031 -0.00001 0.07904 26 R26 -0.00181 0.00119 0.00000 0.08273 27 A1 -0.01411 0.00780 0.00001 0.08555 28 A2 0.00620 0.01137 -0.00001 0.09061 29 A3 0.02049 -0.01192 0.00001 0.09342 30 A4 -0.00552 0.03075 0.00001 0.11062 31 A5 -0.04080 0.03994 0.00000 0.11319 32 A6 0.02554 -0.09634 0.00000 0.11538 33 A7 -0.01288 -0.00662 -0.00001 0.11822 34 A8 0.07672 -0.03499 0.00001 0.13333 35 A9 0.03505 -0.01632 0.00000 0.13681 36 A10 -0.00546 0.00112 0.00000 0.15048 37 A11 -0.04028 0.02314 0.00004 0.16437 38 A12 0.05325 -0.08946 0.00001 0.19097 39 A13 -0.01097 0.02217 -0.00002 0.21176 40 A14 0.02745 0.00105 0.00000 0.23654 41 A15 0.04963 -0.01649 -0.00004 0.24295 42 A16 -0.00642 0.01821 0.00003 0.24945 43 A17 0.01488 -0.01538 0.00000 0.25204 44 A18 0.00411 0.00077 -0.00001 0.27475 45 A19 -0.05478 0.06240 -0.00001 0.28072 46 A20 0.00764 -0.01341 -0.00001 0.29125 47 A21 -0.00390 0.00336 -0.00001 0.30162 48 A22 -0.01309 0.02411 -0.00001 0.31482 49 A23 0.00598 0.00016 -0.00001 0.31712 50 A24 0.00640 -0.00776 0.00002 0.32133 51 A25 -0.00118 -0.00847 0.00000 0.32923 52 A26 -0.00623 0.02750 0.00000 0.33100 53 A27 0.00570 -0.00990 -0.00001 0.33825 54 A28 -0.00627 -0.00739 0.00000 0.35762 55 A29 0.00378 -0.00399 0.00000 0.35872 56 A30 -0.00265 -0.00383 -0.00001 0.35926 57 A31 0.00708 -0.00479 0.00000 0.36325 58 A32 0.01579 -0.01332 0.00008 0.41909 59 A33 0.00462 0.00053 0.00001 0.46212 60 A34 0.09475 -0.06252 -0.00003 0.49532 61 A35 0.04408 -0.03389 0.00000 0.52782 62 A36 -0.04253 0.00750 0.00000 0.93151 63 A37 -0.01200 0.01651 0.00000 0.94166 64 A38 -0.01575 0.02344 0.000001000.00000 65 A39 0.03348 -0.01214 0.000001000.00000 66 A40 0.06975 -0.04541 0.000001000.00000 67 A41 0.04753 -0.05311 0.000001000.00000 68 A42 -0.04441 0.00553 0.000001000.00000 69 A43 -0.00410 0.01613 0.000001000.00000 70 A44 -0.02471 0.03175 0.000001000.00000 71 A45 -0.02083 0.06885 0.000001000.00000 72 A46 0.00610 -0.00865 0.000001000.00000 73 A47 0.00077 0.00467 0.000001000.00000 74 A48 -0.00684 0.00404 0.000001000.00000 75 A49 0.00231 -0.00719 0.000001000.00000 76 A50 0.00262 0.00287 0.000001000.00000 77 A51 -0.00493 0.00450 0.000001000.00000 78 D1 -0.04128 0.01723 0.000001000.00000 79 D2 0.10978 -0.14114 0.000001000.00000 80 D3 0.06364 -0.07396 0.000001000.00000 81 D4 0.01703 0.04732 0.000001000.00000 82 D5 0.16809 -0.11106 0.000001000.00000 83 D6 0.12195 -0.04387 0.000001000.00000 84 D7 -0.00262 0.00588 0.000001000.00000 85 D8 0.05314 0.02185 0.000001000.00000 86 D9 -0.05863 -0.02758 0.000001000.00000 87 D10 -0.00287 -0.01160 0.000001000.00000 88 D11 0.11673 -0.10778 0.000001000.00000 89 D12 -0.03692 0.05718 0.000001000.00000 90 D13 -0.10438 0.14138 0.000001000.00000 91 D14 -0.09964 0.14633 0.000001000.00000 92 D15 -0.09131 0.13145 0.000001000.00000 93 D16 0.04118 -0.02224 0.000001000.00000 94 D17 0.04593 -0.01729 0.000001000.00000 95 D18 0.05426 -0.03217 0.000001000.00000 96 D19 -0.06193 0.02725 0.000001000.00000 97 D20 -0.05718 0.03219 0.000001000.00000 98 D21 -0.04885 0.01731 0.000001000.00000 99 D22 -0.00089 0.05880 0.000001000.00000 100 D23 -0.01332 0.04410 0.000001000.00000 101 D24 -0.02369 0.06503 0.000001000.00000 102 D25 0.02150 0.05503 0.000001000.00000 103 D26 0.00907 0.04033 0.000001000.00000 104 D27 -0.00130 0.06126 0.000001000.00000 105 D28 0.02841 0.03900 0.000001000.00000 106 D29 0.01598 0.02430 0.000001000.00000 107 D30 0.00561 0.04523 0.000001000.00000 108 D31 0.03656 0.00057 0.000001000.00000 109 D32 -0.02098 -0.01306 0.000001000.00000 110 D33 -0.10727 0.12165 0.000001000.00000 111 D34 -0.16481 0.10801 0.000001000.00000 112 D35 -0.02708 0.05411 0.000001000.00000 113 D36 -0.08462 0.04048 0.000001000.00000 114 D37 0.09469 -0.09436 0.000001000.00000 115 D38 0.08538 -0.08885 0.000001000.00000 116 D39 0.09985 -0.09846 0.000001000.00000 117 D40 -0.04428 0.01873 0.000001000.00000 118 D41 -0.05358 0.02424 0.000001000.00000 119 D42 -0.03911 0.01463 0.000001000.00000 120 D43 0.01106 0.01526 0.000001000.00000 121 D44 0.00175 0.02077 0.000001000.00000 122 D45 0.01622 0.01116 0.000001000.00000 123 D46 0.02865 -0.00497 0.000001000.00000 124 D47 0.03607 0.01136 0.000001000.00000 125 D48 0.03384 0.00000 0.000001000.00000 126 D49 0.01216 0.01808 0.000001000.00000 127 D50 0.01958 0.03441 0.000001000.00000 128 D51 0.01735 0.02305 0.000001000.00000 129 D52 0.00835 -0.00132 0.000001000.00000 130 D53 0.01577 0.01501 0.000001000.00000 131 D54 0.01354 0.00365 0.000001000.00000 132 D55 0.20343 -0.08065 0.000001000.00000 133 D56 0.00060 -0.02865 0.000001000.00000 134 D57 -0.00517 -0.03092 0.000001000.00000 135 D58 -0.01456 -0.02043 0.000001000.00000 136 D59 0.00622 -0.03549 0.000001000.00000 137 D60 0.00045 -0.03775 0.000001000.00000 138 D61 -0.00894 -0.02726 0.000001000.00000 139 D62 0.01670 -0.04492 0.000001000.00000 140 D63 0.01093 -0.04719 0.000001000.00000 141 D64 0.00155 -0.03670 0.000001000.00000 142 D65 0.04339 0.00487 0.000001000.00000 143 D66 0.04028 -0.00207 0.000001000.00000 144 D67 -0.04184 -0.03646 0.000001000.00000 145 D68 -0.04249 -0.01614 0.000001000.00000 146 D69 -0.01548 -0.02492 0.000001000.00000 147 D70 -0.11517 0.04330 0.000001000.00000 148 D71 0.04974 -0.08297 0.000001000.00000 149 D72 0.09446 -0.10453 0.000001000.00000 150 D73 -0.00522 -0.03631 0.000001000.00000 151 D74 0.15968 -0.16259 0.000001000.00000 152 D75 -0.06202 0.00630 0.000001000.00000 153 D76 -0.16170 0.07452 0.000001000.00000 154 D77 0.00321 -0.05175 0.000001000.00000 155 D78 0.06819 -0.05203 0.000001000.00000 156 D79 0.24256 -0.17287 0.000001000.00000 157 D80 -0.04856 0.04014 0.000001000.00000 158 D81 -0.04501 0.04793 0.000001000.00000 159 D82 -0.02959 0.03192 0.000001000.00000 160 D83 -0.02604 0.03971 0.000001000.00000 161 D84 -0.18250 0.12900 0.000001000.00000 162 D85 -0.17895 0.13679 0.000001000.00000 163 D86 0.07803 0.02444 0.000001000.00000 164 D87 0.07871 0.00166 0.000001000.00000 165 D88 0.02436 0.05397 0.000001000.00000 166 D89 0.02504 0.03118 0.000001000.00000 167 D90 0.18310 -0.05417 0.000001000.00000 168 D91 0.18378 -0.07695 0.000001000.00000 RFO step: Lambda0=2.797532700D-09 Lambda=-8.71498522D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024889 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62903 -0.00001 0.00000 0.00001 0.00001 2.62904 R2 2.65148 0.00002 0.00000 -0.00002 -0.00002 2.65146 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05352 R4 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R5 2.86313 -0.00003 0.00000 -0.00001 -0.00001 2.86312 R6 4.28766 0.00000 0.00000 -0.00009 -0.00009 4.28757 R7 2.62902 -0.00001 0.00000 0.00000 0.00000 2.62902 R8 2.05506 0.00000 0.00000 0.00000 0.00000 2.05505 R9 2.86303 -0.00001 0.00000 0.00000 0.00000 2.86303 R10 4.28685 0.00004 0.00000 -0.00023 -0.00023 4.28663 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 8.43786 0.00000 0.00000 0.00054 0.00054 8.43841 R13 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 R14 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R15 2.94464 -0.00001 0.00000 -0.00001 -0.00001 2.94463 R16 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R17 2.06949 0.00000 0.00000 0.00000 0.00000 2.06948 R18 2.64580 0.00000 0.00000 -0.00002 -0.00002 2.64577 R19 2.64563 0.00000 0.00000 0.00002 0.00002 2.64565 R20 2.63415 0.00000 0.00000 0.00002 0.00002 2.63417 R21 2.04403 0.00000 0.00000 0.00002 0.00002 2.04406 R22 2.79573 0.00001 0.00000 0.00002 0.00002 2.79575 R23 2.04401 0.00002 0.00000 0.00002 0.00002 2.04402 R24 2.79591 0.00000 0.00000 -0.00001 -0.00001 2.79590 R25 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R26 2.27095 0.00000 0.00000 0.00000 0.00000 2.27095 A1 2.06843 0.00000 0.00000 0.00001 0.00001 2.06843 A2 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A3 2.09054 0.00000 0.00000 0.00001 0.00001 2.09055 A4 2.07642 0.00000 0.00000 -0.00006 -0.00006 2.07635 A5 2.08787 0.00000 0.00000 0.00002 0.00002 2.08789 A6 1.72656 0.00003 0.00000 0.00019 0.00019 1.72674 A7 2.03533 0.00000 0.00000 -0.00001 -0.00001 2.03532 A8 1.72162 0.00000 0.00000 0.00020 0.00020 1.72182 A9 1.64630 -0.00003 0.00000 -0.00026 -0.00026 1.64603 A10 2.07632 0.00000 0.00000 0.00003 0.00003 2.07635 A11 2.08719 0.00000 0.00000 -0.00008 -0.00008 2.08711 A12 1.72774 0.00002 0.00000 0.00003 0.00003 1.72776 A13 2.03559 0.00000 0.00000 0.00001 0.00001 2.03561 A14 1.72149 0.00000 0.00000 0.00000 0.00000 1.72150 A15 1.64641 -0.00003 0.00000 0.00006 0.00006 1.64648 A16 2.06833 0.00000 0.00000 0.00001 0.00001 2.06834 A17 2.09050 0.00000 0.00000 0.00002 0.00002 2.09052 A18 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A19 0.68857 0.00000 0.00000 -0.00020 -0.00020 0.68837 A20 1.86721 0.00000 0.00000 -0.00003 -0.00003 1.86717 A21 1.92940 0.00000 0.00000 -0.00001 -0.00001 1.92939 A22 1.96823 0.00000 0.00000 0.00003 0.00003 1.96826 A23 1.84472 0.00000 0.00000 0.00003 0.00003 1.84475 A24 1.90771 0.00000 0.00000 -0.00001 -0.00001 1.90771 A25 1.94080 0.00000 0.00000 -0.00001 -0.00001 1.94079 A26 1.96830 0.00001 0.00000 -0.00001 -0.00001 1.96829 A27 1.86756 0.00000 0.00000 0.00006 0.00006 1.86762 A28 1.92910 -0.00001 0.00000 -0.00003 -0.00003 1.92907 A29 1.90774 -0.00001 0.00000 0.00004 0.00004 1.90778 A30 1.94082 0.00000 0.00000 -0.00003 -0.00003 1.94079 A31 1.84455 0.00000 0.00000 -0.00002 -0.00002 1.84453 A32 1.90736 0.00000 0.00000 0.00000 0.00000 1.90736 A33 1.87023 0.00000 0.00000 0.00005 0.00005 1.87028 A34 1.56715 0.00000 0.00000 -0.00005 -0.00005 1.56710 A35 1.70692 0.00001 0.00000 0.00005 0.00005 1.70697 A36 2.21069 0.00000 0.00000 0.00006 0.00006 2.21074 A37 1.87625 0.00000 0.00000 -0.00001 -0.00001 1.87624 A38 2.09496 0.00000 0.00000 -0.00007 -0.00007 2.09488 A39 1.86967 0.00000 0.00000 -0.00002 -0.00002 1.86964 A40 1.56607 -0.00001 0.00000 0.00002 0.00002 1.56608 A41 1.70902 0.00000 0.00000 0.00001 0.00001 1.70903 A42 2.21097 0.00001 0.00000 0.00002 0.00002 2.21099 A43 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A44 2.09468 0.00000 0.00000 -0.00002 -0.00002 2.09466 A45 0.72454 -0.00001 0.00000 -0.00021 -0.00021 0.72432 A46 1.87508 0.00000 0.00000 0.00001 0.00001 1.87508 A47 2.12558 0.00000 0.00000 0.00001 0.00001 2.12559 A48 2.28250 0.00000 0.00000 -0.00002 -0.00002 2.28248 A49 1.87518 0.00000 0.00000 0.00000 0.00000 1.87518 A50 2.12561 0.00000 0.00000 0.00000 0.00000 2.12560 A51 2.28237 0.00000 0.00000 0.00001 0.00001 2.28237 D1 -2.96635 0.00000 0.00000 -0.00011 -0.00011 -2.96646 D2 0.61715 0.00000 0.00000 0.00003 0.00003 0.61718 D3 -1.13172 0.00001 0.00000 0.00022 0.00022 -1.13150 D4 -0.07859 0.00000 0.00000 -0.00004 -0.00004 -0.07863 D5 -2.77827 -0.00001 0.00000 0.00010 0.00010 -2.77818 D6 1.75604 0.00001 0.00000 0.00029 0.00029 1.75633 D7 -0.00064 0.00000 0.00000 -0.00013 -0.00013 -0.00077 D8 2.88826 0.00000 0.00000 -0.00002 -0.00002 2.88825 D9 -2.88920 0.00000 0.00000 -0.00020 -0.00020 -2.88940 D10 -0.00030 0.00000 0.00000 -0.00008 -0.00008 -0.00039 D11 2.11374 0.00002 0.00000 0.00013 0.00013 2.11388 D12 -1.45670 0.00002 0.00000 0.00001 0.00001 -1.45669 D13 -0.58208 0.00000 0.00000 0.00027 0.00027 -0.58181 D14 1.51618 0.00000 0.00000 0.00035 0.00035 1.51653 D15 -2.76674 -0.00001 0.00000 0.00035 0.00035 -2.76640 D16 2.99131 0.00000 0.00000 0.00042 0.00042 2.99173 D17 -1.19361 0.00000 0.00000 0.00049 0.00049 -1.19312 D18 0.80665 -0.00001 0.00000 0.00049 0.00049 0.80714 D19 1.21257 0.00002 0.00000 0.00034 0.00034 1.21291 D20 -2.97235 0.00002 0.00000 0.00041 0.00041 -2.97194 D21 -0.97209 0.00001 0.00000 0.00041 0.00041 -0.97168 D22 0.98644 -0.00002 0.00000 -0.00034 -0.00034 0.98610 D23 -3.05262 -0.00001 0.00000 -0.00032 -0.00032 -3.05294 D24 -0.95312 -0.00002 0.00000 -0.00033 -0.00033 -0.95346 D25 3.10383 -0.00001 0.00000 -0.00030 -0.00030 3.10353 D26 -0.93523 -0.00001 0.00000 -0.00028 -0.00028 -0.93551 D27 1.16427 -0.00001 0.00000 -0.00029 -0.00029 1.16398 D28 -1.12385 -0.00002 0.00000 -0.00034 -0.00034 -1.12419 D29 1.12027 -0.00001 0.00000 -0.00031 -0.00031 1.11995 D30 -3.06342 -0.00002 0.00000 -0.00033 -0.00033 -3.06375 D31 2.96679 0.00000 0.00000 0.00007 0.00007 2.96686 D32 0.07873 0.00000 0.00000 -0.00005 -0.00005 0.07868 D33 -0.61793 0.00001 0.00000 -0.00003 -0.00003 -0.61796 D34 2.77719 0.00001 0.00000 -0.00015 -0.00015 2.77705 D35 1.13162 -0.00002 0.00000 0.00004 0.00004 1.13166 D36 -1.75645 -0.00002 0.00000 -0.00008 -0.00008 -1.75652 D37 -1.51089 0.00000 0.00000 0.00034 0.00034 -1.51056 D38 2.77187 0.00000 0.00000 0.00032 0.00032 2.77219 D39 0.58705 -0.00001 0.00000 0.00032 0.00032 0.58737 D40 1.19763 0.00000 0.00000 0.00025 0.00025 1.19787 D41 -0.80279 0.00000 0.00000 0.00023 0.00023 -0.80256 D42 -2.98761 0.00000 0.00000 0.00023 0.00023 -2.98738 D43 2.97633 -0.00001 0.00000 0.00028 0.00028 2.97662 D44 0.97592 -0.00001 0.00000 0.00027 0.00027 0.97618 D45 -1.20891 -0.00001 0.00000 0.00027 0.00027 -1.20864 D46 -0.98017 0.00000 0.00000 -0.00021 -0.00021 -0.98038 D47 3.05863 0.00000 0.00000 -0.00027 -0.00027 3.05836 D48 0.95884 0.00000 0.00000 -0.00019 -0.00019 0.95865 D49 -3.09775 0.00000 0.00000 -0.00025 -0.00025 -3.09800 D50 0.94105 -0.00001 0.00000 -0.00030 -0.00030 0.94075 D51 -1.15874 0.00000 0.00000 -0.00023 -0.00023 -1.15896 D52 1.12967 0.00000 0.00000 -0.00028 -0.00028 1.12939 D53 -1.11472 0.00000 0.00000 -0.00033 -0.00033 -1.11505 D54 3.06868 0.00000 0.00000 -0.00025 -0.00025 3.06842 D55 -1.60638 -0.00002 0.00000 -0.00023 -0.00023 -1.60661 D56 -0.00328 0.00000 0.00000 -0.00042 -0.00042 -0.00370 D57 -2.07831 0.00001 0.00000 -0.00051 -0.00051 -2.07881 D58 2.17500 0.00000 0.00000 -0.00049 -0.00049 2.17451 D59 2.07123 0.00000 0.00000 -0.00044 -0.00044 2.07079 D60 -0.00379 0.00001 0.00000 -0.00053 -0.00053 -0.00433 D61 -2.03367 0.00000 0.00000 -0.00052 -0.00052 -2.03419 D62 -2.18189 0.00000 0.00000 -0.00042 -0.00042 -2.18231 D63 2.02627 0.00001 0.00000 -0.00051 -0.00051 2.02576 D64 -0.00361 0.00000 0.00000 -0.00049 -0.00049 -0.00411 D65 -0.16018 0.00001 0.00000 0.00003 0.00003 -0.16015 D66 2.98904 0.00000 0.00000 0.00005 0.00005 2.98909 D67 0.15934 0.00000 0.00000 0.00010 0.00010 0.15943 D68 -2.99006 0.00000 0.00000 0.00014 0.00014 -2.98991 D69 -0.00347 0.00001 0.00000 0.00028 0.00028 -0.00319 D70 -1.79947 0.00001 0.00000 0.00027 0.00027 -1.79920 D71 1.81823 0.00001 0.00000 0.00028 0.00028 1.81851 D72 1.79431 0.00000 0.00000 0.00028 0.00028 1.79459 D73 -0.00169 0.00001 0.00000 0.00027 0.00027 -0.00142 D74 -2.66717 0.00001 0.00000 0.00028 0.00028 -2.66689 D75 -1.82309 0.00000 0.00000 0.00020 0.00020 -1.82289 D76 2.66410 0.00001 0.00000 0.00019 0.00019 2.66429 D77 -0.00138 0.00001 0.00000 0.00020 0.00020 -0.00118 D78 -0.71901 0.00000 0.00000 -0.00015 -0.00015 -0.71917 D79 2.95150 0.00000 0.00000 -0.00009 -0.00009 2.95141 D80 -1.83629 -0.00001 0.00000 -0.00022 -0.00022 -1.83651 D81 1.29675 0.00000 0.00000 -0.00025 -0.00025 1.29650 D82 0.09782 -0.00001 0.00000 -0.00015 -0.00015 0.09767 D83 -3.05233 -0.00001 0.00000 -0.00018 -0.00018 -3.05251 D84 2.80109 -0.00001 0.00000 -0.00018 -0.00018 2.80092 D85 -0.34905 0.00000 0.00000 -0.00021 -0.00021 -0.34926 D86 1.83877 0.00000 0.00000 -0.00021 -0.00021 1.83856 D87 -1.29407 -0.00001 0.00000 -0.00026 -0.00026 -1.29433 D88 -0.09553 -0.00001 0.00000 -0.00019 -0.00019 -0.09572 D89 3.05482 -0.00001 0.00000 -0.00024 -0.00024 3.05458 D90 -2.79870 -0.00001 0.00000 -0.00019 -0.00019 -2.79889 D91 0.35165 -0.00001 0.00000 -0.00024 -0.00024 0.35141 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-4.217592D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 1.3396 1.5131 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 1.4672 1.3392 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 1.0876 1.0862 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0875 1.0887 1.0927 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5151 1.5109 1.5554 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2689 4.8116 1.5591 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 1.3396 1.5131 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0875 1.0887 1.0927 -DE/DX = 0.0 ! ! R9 R(3,9) 1.515 1.5109 1.5554 -DE/DX = 0.0 ! ! R10 R(3,16) 2.2685 6.9752 1.5591 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0867 1.0876 1.0862 -DE/DX = 0.0 ! ! R12 R(6,18) 4.4651 2.0573 4.2047 -DE/DX = 0.0 ! ! R13 R(9,10) 1.098 1.0994 1.0942 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0951 1.0994 1.0968 -DE/DX = 0.0 ! ! R15 R(9,12) 1.5582 1.5601 1.5568 -DE/DX = 0.0 ! ! R16 R(12,13) 1.098 1.0994 1.0942 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0951 1.0994 1.0968 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4001 1.3937 1.3902 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4 1.3937 1.3902 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3939 1.3356 1.5395 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0817 1.0822 1.0959 -DE/DX = 0.0 ! ! R22 R(16,20) 1.4794 1.4912 1.5211 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0816 1.0822 1.0959 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4795 1.4912 1.5211 -DE/DX = 0.0 ! ! R25 R(20,21) 1.2017 1.1978 1.1976 -DE/DX = 0.0 ! ! R26 R(22,23) 1.2017 1.1978 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5121 121.3321 114.5037 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0873 120.345 121.4002 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 118.3229 124.096 -DE/DX = 0.0 ! ! A4 A(1,2,6) 118.97 120.3428 112.6391 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6263 123.1822 108.1087 -DE/DX = 0.0 ! ! A6 A(1,2,17) 98.9245 130.0497 108.2605 -DE/DX = 0.0 ! ! A7 A(6,2,12) 116.616 116.475 111.5011 -DE/DX = 0.0 ! ! A8 A(6,2,17) 98.6415 9.754 109.6985 -DE/DX = 0.0 ! ! A9 A(12,2,17) 94.3258 106.7601 106.388 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.9644 120.3429 112.6392 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.5873 123.1821 108.1089 -DE/DX = 0.0 ! ! A12 A(4,3,16) 98.992 55.1032 108.2606 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.631 116.475 111.501 -DE/DX = 0.0 ! ! A14 A(7,3,16) 98.6343 175.3688 109.6985 -DE/DX = 0.0 ! ! A15 A(9,3,16) 94.3326 68.0853 106.3877 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5068 121.3321 114.5038 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7768 118.3229 124.096 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.0988 120.345 121.4001 -DE/DX = 0.0 ! ! A19 A(2,6,18) 39.4524 162.6304 30.6879 -DE/DX = 0.0 ! ! A20 A(3,9,10) 106.983 108.2888 109.0245 -DE/DX = 0.0 ! ! A21 A(3,9,11) 110.5462 108.2875 109.5025 -DE/DX = 0.0 ! ! A22 A(3,9,12) 112.7713 115.4857 109.4833 -DE/DX = 0.0 ! ! A23 A(10,9,11) 105.6946 104.597 106.9694 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.3039 109.8028 110.8494 -DE/DX = 0.0 ! ! A25 A(11,9,12) 111.1997 109.8051 110.9589 -DE/DX = 0.0 ! ! A26 A(2,12,9) 112.7754 115.4857 109.4833 -DE/DX = 0.0 ! ! A27 A(2,12,13) 107.0034 108.287 109.0243 -DE/DX = 0.0 ! ! A28 A(2,12,14) 110.529 108.2894 109.5028 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.3056 109.8044 110.8492 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.2005 109.8035 110.9589 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.685 104.597 106.9695 -DE/DX = 0.0 ! ! A32 A(20,15,22) 109.2839 108.6192 111.4486 -DE/DX = 0.0 ! ! A33 A(3,16,17) 107.1563 115.771 109.772 -DE/DX = 0.0 ! ! A34 A(3,16,18) 89.7912 15.4929 109.3053 -DE/DX = 0.0 ! ! A35 A(3,16,20) 97.7992 135.4413 112.4653 -DE/DX = 0.0 ! ! A36 A(17,16,18) 126.6631 129.8211 112.9277 -DE/DX = 0.0 ! ! A37 A(17,16,20) 107.5011 108.1349 104.4274 -DE/DX = 0.0 ! ! A38 A(18,16,20) 120.0323 122.044 107.9115 -DE/DX = 0.0 ! ! A39 A(2,17,16) 107.1241 51.9463 109.772 -DE/DX = 0.0 ! ! A40 A(2,17,19) 89.729 78.251 109.3054 -DE/DX = 0.0 ! ! A41 A(2,17,22) 97.9195 158.7843 112.465 -DE/DX = 0.0 ! ! A42 A(16,17,19) 126.6791 129.8211 112.9277 -DE/DX = 0.0 ! ! A43 A(16,17,22) 107.4956 108.1349 104.4274 -DE/DX = 0.0 ! ! A44 A(19,17,22) 120.0164 122.044 107.9117 -DE/DX = 0.0 ! ! A45 A(6,18,16) 41.5129 149.8684 42.9025 -DE/DX = 0.0 ! ! A46 A(15,20,16) 107.4339 107.5555 109.8381 -DE/DX = 0.0 ! ! A47 A(15,20,21) 121.7866 122.7063 121.5368 -DE/DX = 0.0 ! ! A48 A(16,20,21) 130.7777 129.7382 128.6246 -DE/DX = 0.0 ! ! A49 A(15,22,17) 107.4398 107.5555 109.8382 -DE/DX = 0.0 ! ! A50 A(15,22,23) 121.7883 122.7063 121.5369 -DE/DX = 0.0 ! ! A51 A(17,22,23) 130.7701 129.7382 128.6244 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -169.9596 179.9981 -178.6682 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 35.3601 0.0043 57.6762 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -64.843 -178.8272 -57.189 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -4.5029 -0.0012 1.4613 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -159.1833 -179.995 -122.1943 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 100.6136 1.1735 122.9404 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0366 0.0111 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 165.4852 -179.9917 -179.8667 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.5392 -179.9895 179.8665 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0174 0.0076 -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,6,18) 121.1086 19.4985 142.0903 -DE/DX = 0.0 ! ! D12 D(12,2,6,18) -83.4626 -160.5074 -96.1571 -DE/DX = 0.0 ! ! D13 D(1,2,12,9) -33.3507 -0.0286 -54.6504 -DE/DX = 0.0 ! ! D14 D(1,2,12,13) 86.8708 123.5321 66.7709 -DE/DX = 0.0 ! ! D15 D(1,2,12,14) -158.5226 -123.59 -176.5088 -DE/DX = 0.0 ! ! D16 D(6,2,12,9) 171.3895 179.9774 -178.9901 -DE/DX = 0.0 ! ! D17 D(6,2,12,13) -68.389 -56.4619 -57.5688 -DE/DX = 0.0 ! ! D18 D(6,2,12,14) 46.2175 56.416 59.1515 -DE/DX = 0.0 ! ! D19 D(17,2,12,9) 69.4752 179.0373 61.4407 -DE/DX = 0.0 ! ! D20 D(17,2,12,13) -170.3032 -57.402 -177.138 -DE/DX = 0.0 ! ! D21 D(17,2,12,14) -55.6967 55.4759 -60.4177 -DE/DX = 0.0 ! ! D22 D(1,2,17,16) 56.5189 1.2694 54.3585 -DE/DX = 0.0 ! ! D23 D(1,2,17,19) -174.9023 174.7211 178.7304 -DE/DX = 0.0 ! ! D24 D(1,2,17,22) -54.6099 -21.1767 -61.4359 -DE/DX = 0.0 ! ! D25 D(6,2,17,16) 177.8366 7.2638 177.6338 -DE/DX = 0.0 ! ! D26 D(6,2,17,19) -53.5846 -179.2846 -57.9943 -DE/DX = 0.0 ! ! D27 D(6,2,17,22) 66.7077 -15.1824 61.8394 -DE/DX = 0.0 ! ! D28 D(12,2,17,16) -64.3921 -177.7093 -61.6306 -DE/DX = 0.0 ! ! D29 D(12,2,17,19) 64.1866 -4.2576 62.7413 -DE/DX = 0.0 ! ! D30 D(12,2,17,22) -175.521 159.8446 -177.425 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 169.9847 179.9953 178.6683 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 4.5109 -0.0019 -1.4611 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) -35.4048 0.0009 -57.676 -DE/DX = 0.0 ! ! D34 D(9,3,4,8) 159.1214 -179.9962 122.1946 -DE/DX = 0.0 ! ! D35 D(16,3,4,1) 64.8369 0.9965 57.189 -DE/DX = 0.0 ! ! D36 D(16,3,4,8) -100.6369 -179.0007 -122.9404 -DE/DX = 0.0 ! ! D37 D(4,3,9,10) -86.5679 -123.5854 -66.7717 -DE/DX = 0.0 ! ! D38 D(4,3,9,11) 158.8166 123.5367 176.5081 -DE/DX = 0.0 ! ! D39 D(4,3,9,12) 33.6356 -0.0254 54.6499 -DE/DX = 0.0 ! ! D40 D(7,3,9,10) 68.619 56.4201 57.5682 -DE/DX = 0.0 ! ! D41 D(7,3,9,11) -45.9965 -56.4579 -59.1519 -DE/DX = 0.0 ! ! D42 D(7,3,9,12) -171.1776 179.9801 178.9899 -DE/DX = 0.0 ! ! D43 D(16,3,9,10) 170.5313 -124.4655 177.1372 -DE/DX = 0.0 ! ! D44 D(16,3,9,11) 55.9158 122.6566 60.417 -DE/DX = 0.0 ! ! D45 D(16,3,9,12) -69.2652 -0.9055 -61.4412 -DE/DX = 0.0 ! ! D46 D(4,3,16,17) -56.1597 -177.8693 -54.358 -DE/DX = 0.0 ! ! D47 D(4,3,16,18) 175.2466 25.1388 -178.7299 -DE/DX = 0.0 ! ! D48 D(4,3,16,20) 54.9375 -8.4816 61.4366 -DE/DX = 0.0 ! ! D49 D(7,3,16,17) -177.4879 171.3665 -177.6336 -DE/DX = 0.0 ! ! D50 D(7,3,16,18) 53.9183 14.3746 57.9946 -DE/DX = 0.0 ! ! D51 D(7,3,16,20) -66.3908 -19.2458 -61.839 -DE/DX = 0.0 ! ! D52 D(9,3,16,17) 64.7251 1.2326 61.6311 -DE/DX = 0.0 ! ! D53 D(9,3,16,18) -63.8686 -155.7593 -62.7408 -DE/DX = 0.0 ! ! D54 D(9,3,16,20) 175.8223 170.6202 177.4257 -DE/DX = 0.0 ! ! D55 D(2,6,18,16) -92.0388 -177.1274 -52.6301 -DE/DX = 0.0 ! ! D56 D(3,9,12,2) -0.188 0.0371 0.0003 -DE/DX = 0.0 ! ! D57 D(3,9,12,13) -119.0782 -122.7218 -120.3135 -DE/DX = 0.0 ! ! D58 D(3,9,12,14) 124.6182 122.7985 120.9801 -DE/DX = 0.0 ! ! D59 D(10,9,12,2) 118.6728 122.7972 120.3144 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.2174 0.0382 0.0006 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.521 -114.4414 -118.7057 -DE/DX = 0.0 ! ! D62 D(11,9,12,2) -125.0133 -122.7231 -120.9793 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.0966 114.518 118.7069 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.2071 0.0383 0.0006 -DE/DX = 0.0 ! ! D65 D(22,15,20,16) -9.1774 0.0012 1.4608 -DE/DX = 0.0 ! ! D66 D(22,15,20,21) 171.2593 -179.9977 -178.3048 -DE/DX = 0.0 ! ! D67 D(20,15,22,17) 9.1293 -0.001 -1.4612 -DE/DX = 0.0 ! ! D68 D(20,15,22,23) -171.3176 179.9977 178.3081 -DE/DX = 0.0 ! ! D69 D(3,16,17,2) -0.199 0.5456 -0.0003 -DE/DX = 0.0 ! ! D70 D(3,16,17,19) -103.1022 -7.8132 -122.2426 -DE/DX = 0.0 ! ! D71 D(3,16,17,22) 104.1769 172.1856 120.7808 -DE/DX = 0.0 ! ! D72 D(18,16,17,2) 102.8065 8.3584 122.242 -DE/DX = 0.0 ! ! D73 D(18,16,17,19) -0.0967 -0.0004 -0.0004 -DE/DX = 0.0 ! ! D74 D(18,16,17,22) -152.8175 179.9984 -116.9769 -DE/DX = 0.0 ! ! D75 D(20,16,17,2) -104.4553 -171.6397 -120.7817 -DE/DX = 0.0 ! ! D76 D(20,16,17,19) 152.6415 -179.9985 116.9759 -DE/DX = 0.0 ! ! D77 D(20,16,17,22) -0.0793 0.0003 -0.0006 -DE/DX = 0.0 ! ! D78 D(17,16,18,6) -41.1964 -24.8885 -25.1706 -DE/DX = 0.0 ! ! D79 D(20,16,18,6) 169.1084 155.1094 -140.0695 -DE/DX = 0.0 ! ! D80 D(3,16,20,15) -105.2117 -169.9505 -119.8194 -DE/DX = 0.0 ! ! D81 D(3,16,20,21) 74.2981 10.0482 59.9249 -DE/DX = 0.0 ! ! D82 D(17,16,20,15) 5.6046 -0.0009 -0.849 -DE/DX = 0.0 ! ! D83 D(17,16,20,21) -174.8856 179.9978 178.8953 -DE/DX = 0.0 ! ! D84 D(18,16,20,15) 160.4909 -179.9992 119.5418 -DE/DX = 0.0 ! ! D85 D(18,16,20,21) -19.9993 -0.0005 -60.7139 -DE/DX = 0.0 ! ! D86 D(2,17,22,15) 105.3536 18.4439 119.8204 -DE/DX = 0.0 ! ! D87 D(2,17,22,23) -74.1448 -161.5547 -59.928 -DE/DX = 0.0 ! ! D88 D(16,17,22,15) -5.4732 0.0004 0.8501 -DE/DX = 0.0 ! ! D89 D(16,17,22,23) 175.0283 -179.9982 -178.8983 -DE/DX = 0.0 ! ! D90 D(19,17,22,15) -160.3537 179.9993 -119.5408 -DE/DX = 0.0 ! ! D91 D(19,17,22,23) 20.1479 0.0007 60.7108 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286768 1.613145 0.298066 2 6 0 -0.990302 1.405764 -0.213393 3 6 0 0.787476 -0.666930 -0.265841 4 6 0 1.200223 0.548460 0.270771 5 1 0 0.640558 2.623090 0.487013 6 1 0 -1.648627 2.260662 -0.349004 7 1 0 1.528267 -1.443141 -0.442918 8 1 0 2.256760 0.739425 0.438443 9 6 0 -0.642514 -1.125807 -0.066010 10 1 0 -0.677744 -1.656622 0.894536 11 1 0 -0.917956 -1.866551 -0.824100 12 6 0 -1.657103 0.056548 -0.038678 13 1 0 -2.167831 0.074236 0.933166 14 1 0 -2.446226 -0.081407 -0.785372 15 8 0 1.679034 1.948944 -2.641386 16 6 0 0.459199 -0.013221 -2.413169 17 6 0 -0.445205 1.047150 -2.386484 18 1 0 0.245805 -1.037343 -2.688154 19 1 0 -1.496386 1.006258 -2.638071 20 6 0 1.803280 0.554470 -2.657918 21 8 0 2.861988 0.015372 -2.838640 22 6 0 0.321999 2.291904 -2.612297 23 8 0 -0.047012 3.427503 -2.748016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391225 0.000000 3 C 2.401550 2.731173 0.000000 4 C 1.403103 2.401621 1.391217 0.000000 5 H 1.086673 2.152245 3.378255 2.159647 0.000000 6 H 2.140965 1.087489 3.809502 3.381080 2.463868 7 H 3.381015 3.809480 1.087489 2.140898 4.264626 8 H 2.159621 3.378212 2.152358 1.086671 2.482471 9 C 2.915128 2.559595 1.515049 2.512423 4.000792 10 H 3.460844 3.271607 2.114909 2.962808 4.496658 11 H 3.849533 3.329601 2.158529 3.393775 4.929997 12 C 2.512972 1.515102 2.559490 2.915827 3.484643 13 H 2.965915 2.115216 3.274261 3.465176 3.818738 14 H 3.393317 2.158368 3.327097 3.848215 4.296686 15 O 3.269792 3.649047 3.644294 3.266691 3.364489 16 C 3.166322 2.992254 2.268505 2.840446 3.923529 17 C 2.839532 2.268933 2.992439 3.164984 3.452456 18 H 3.993028 3.690688 2.509624 3.490118 4.861717 19 H 3.488388 2.508942 3.693651 3.992823 4.116652 20 C 3.486896 3.808478 2.871534 2.990140 3.939759 21 O 4.361600 4.864694 3.374674 3.565681 4.774402 22 C 2.988673 2.874390 3.804894 3.481804 3.133191 23 O 3.561168 3.376616 4.860240 4.354027 3.403710 6 7 8 9 10 6 H 0.000000 7 H 4.880537 0.000000 8 H 4.264538 2.463959 0.000000 9 C 3.544082 2.225995 3.484158 0.000000 10 H 4.223046 2.588599 3.815807 1.098023 0.000000 11 H 4.218233 2.511690 4.296970 1.095113 1.747994 12 C 2.225869 3.543877 4.001536 1.558236 2.182884 13 H 2.587275 4.225777 4.501582 2.182899 2.284233 14 H 2.512344 4.215233 4.928445 2.204909 2.903604 15 O 4.052840 4.045026 3.358877 4.634246 5.572904 16 C 3.724816 2.658847 3.453895 2.821484 3.864495 17 C 2.659354 3.724727 3.921164 3.185163 4.257881 18 H 4.465125 2.617339 4.120249 2.769941 3.751282 19 H 2.614677 4.468420 4.860272 3.448231 4.498935 20 C 4.489748 2.995381 3.134854 3.939953 4.864601 21 O 5.620077 3.105729 3.410253 4.612082 5.409424 22 C 3.001140 4.484624 3.931986 4.369738 5.374777 23 O 3.111583 5.614103 4.763051 5.317932 6.286043 11 12 13 14 15 11 H 0.000000 12 C 2.204889 0.000000 13 H 2.901177 1.098015 0.000000 14 H 2.350286 1.095125 1.747885 0.000000 15 O 4.960332 4.635198 5.575870 4.958314 0.000000 16 C 2.802950 3.181480 4.255220 3.331046 2.321674 17 C 3.339789 2.821734 3.864463 2.800229 2.321766 18 H 2.348749 3.440550 4.491682 3.432408 3.312740 19 H 3.446463 2.772116 3.751432 2.348980 3.312394 20 C 4.077911 4.368363 5.375522 4.687117 1.400096 21 O 4.678459 5.316358 6.287214 5.692311 2.275300 22 C 4.693388 3.941723 4.866992 4.078398 1.400004 23 O 5.699737 4.614785 5.412335 4.681949 2.275245 16 17 18 19 20 16 C 0.000000 17 C 1.393931 0.000000 18 H 1.081656 2.216667 0.000000 19 H 2.216806 1.081642 2.685897 0.000000 20 C 1.479435 2.317778 2.227220 3.330510 0.000000 21 O 2.440335 3.493785 2.824051 4.474092 1.201728 22 C 2.317774 1.479530 3.330983 2.227122 2.283627 23 O 3.493845 2.440357 4.474838 2.824039 3.418481 21 22 23 21 O 0.000000 22 C 3.418388 0.000000 23 O 4.484766 1.201737 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934723 -0.705753 1.458844 2 6 0 1.313359 -1.365945 0.294247 3 6 0 1.308457 1.365213 0.301750 4 6 0 0.931815 0.697342 1.462601 5 1 0 0.429461 -1.248634 2.253104 6 1 0 1.162639 -2.440730 0.225296 7 1 0 1.153693 2.439780 0.238623 8 1 0 0.424064 1.233823 2.259614 9 6 0 2.397288 0.783171 -0.576343 10 1 0 3.355674 1.145267 -0.181328 11 1 0 2.325861 1.183258 -1.593250 12 6 0 2.398444 -0.775052 -0.582662 13 1 0 3.358838 -1.138928 -0.194237 14 1 0 2.323925 -1.167009 -1.602522 15 8 0 -2.069479 -0.000307 0.377802 16 6 0 -0.381832 0.697358 -1.055824 17 6 0 -0.382044 -0.696573 -1.056902 18 1 0 -0.004707 1.343771 -1.836789 19 1 0 -0.006518 -1.342124 -1.839329 20 6 0 -1.508859 1.141773 -0.206687 21 8 0 -1.937713 2.242127 0.015698 22 6 0 -1.508137 -1.141854 -0.206815 23 8 0 -1.935584 -2.242639 0.016196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241087 0.8477632 0.6467052 ********************************************************************** 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) (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) (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 -- -19.20128 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23153 -10.23144 -10.22560 -10.22504 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20928 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77179 -0.77019 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61479 -0.57389 Alpha occ. eigenvalues -- -0.53479 -0.50384 -0.49400 -0.48969 -0.47057 Alpha occ. eigenvalues -- -0.46068 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38177 -0.36455 Alpha occ. eigenvalues -- -0.35777 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24228 Alpha virt. eigenvalues -- -0.06773 -0.05262 0.01827 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10260 0.10576 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15261 0.16667 0.17507 0.17707 Alpha virt. eigenvalues -- 0.19839 0.21245 0.22063 0.22441 0.25423 Alpha virt. eigenvalues -- 0.27488 0.27661 0.30574 0.32445 0.38989 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44301 0.45569 0.46120 Alpha virt. eigenvalues -- 0.48476 0.49904 0.52371 0.54084 0.54215 Alpha virt. eigenvalues -- 0.55883 0.56254 0.57122 0.59323 0.61789 Alpha virt. eigenvalues -- 0.62008 0.63280 0.64371 0.65599 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71688 0.72982 0.75264 0.77414 Alpha virt. eigenvalues -- 0.77517 0.78680 0.81832 0.82097 0.82289 Alpha virt. eigenvalues -- 0.82949 0.83577 0.84458 0.85552 0.86019 Alpha virt. eigenvalues -- 0.86571 0.87612 0.89300 0.90770 0.92061 Alpha virt. eigenvalues -- 0.94364 0.94389 0.97262 0.99761 1.03099 Alpha virt. eigenvalues -- 1.04345 1.04433 1.07565 1.07801 1.08164 Alpha virt. eigenvalues -- 1.14966 1.15939 1.18244 1.19680 1.23757 Alpha virt. eigenvalues -- 1.24269 1.31786 1.35110 1.35618 1.37408 Alpha virt. eigenvalues -- 1.38478 1.40373 1.43689 1.45291 1.48603 Alpha virt. eigenvalues -- 1.50207 1.51628 1.52388 1.61587 1.63362 Alpha virt. eigenvalues -- 1.69146 1.71399 1.72024 1.73008 1.76306 Alpha virt. eigenvalues -- 1.77755 1.77920 1.79645 1.80457 1.82037 Alpha virt. eigenvalues -- 1.82443 1.84880 1.85996 1.86517 1.89839 Alpha virt. eigenvalues -- 1.92878 1.95321 1.96031 1.98629 2.01079 Alpha virt. eigenvalues -- 2.04061 2.05346 2.07177 2.08665 2.08813 Alpha virt. eigenvalues -- 2.13530 2.14463 2.22480 2.22561 2.25999 Alpha virt. eigenvalues -- 2.26702 2.29474 2.29541 2.31461 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42272 2.46729 Alpha virt. eigenvalues -- 2.52129 2.57991 2.58161 2.62353 2.64348 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67367 2.69218 2.69766 Alpha virt. eigenvalues -- 2.72645 2.81362 2.83421 2.89752 2.92087 Alpha virt. eigenvalues -- 2.99342 3.03262 3.08493 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03901 4.09586 4.10945 4.17760 4.30249 Alpha virt. eigenvalues -- 4.34191 4.40749 4.41729 4.50926 4.54866 Alpha virt. eigenvalues -- 4.55466 4.74077 4.93955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895822 0.546644 -0.042804 0.512184 0.372203 -0.038217 2 C 0.546644 4.988864 -0.021649 -0.042794 -0.047019 0.364728 3 C -0.042804 -0.021649 4.989453 0.546419 0.005504 0.000226 4 C 0.512184 -0.042794 0.546419 4.896302 -0.045399 0.006670 5 H 0.372203 -0.047019 0.005504 -0.045399 0.557607 -0.006575 6 H -0.038217 0.364728 0.000226 0.006670 -0.006575 0.559531 7 H 0.006673 0.000227 0.364720 -0.038237 -0.000121 -0.000004 8 H -0.045381 0.005497 -0.047010 0.372197 -0.006168 -0.000121 9 C -0.028333 -0.031977 0.372849 -0.031239 -0.000087 0.004710 10 H 0.001677 0.001668 -0.035641 -0.005834 -0.000002 -0.000094 11 H 0.000741 0.001415 -0.033800 0.003600 0.000012 -0.000142 12 C -0.031192 0.372780 -0.031928 -0.028409 0.005057 -0.045670 13 H -0.005778 -0.035551 0.001696 0.001657 -0.000089 -0.000724 14 H 0.003584 -0.033845 0.001385 0.000745 -0.000151 -0.001287 15 O 0.003532 -0.001996 -0.002062 0.003660 -0.000310 0.000070 16 C -0.030022 -0.018698 0.100511 -0.003770 -0.000077 0.001415 17 C -0.003677 0.100615 -0.018684 -0.030049 0.000659 -0.013589 18 H 0.000616 0.000940 -0.009879 0.000297 0.000007 -0.000042 19 H 0.000283 -0.009846 0.000942 0.000619 -0.000073 -0.000246 20 C -0.000898 0.000238 -0.005444 -0.002602 -0.000064 -0.000021 21 O 0.000145 0.000022 -0.002613 -0.002279 0.000002 0.000000 22 C -0.002549 -0.005556 0.000233 -0.000939 0.001560 -0.000211 23 O -0.002286 -0.002580 0.000023 0.000144 0.000308 0.002752 7 8 9 10 11 12 1 C 0.006673 -0.045381 -0.028333 0.001677 0.000741 -0.031192 2 C 0.000227 0.005497 -0.031977 0.001668 0.001415 0.372780 3 C 0.364720 -0.047010 0.372849 -0.035641 -0.033800 -0.031928 4 C -0.038237 0.372197 -0.031239 -0.005834 0.003600 -0.028409 5 H -0.000121 -0.006168 -0.000087 -0.000002 0.000012 0.005057 6 H -0.000004 -0.000121 0.004710 -0.000094 -0.000142 -0.045670 7 H 0.559414 -0.006576 -0.045625 -0.000711 -0.001314 0.004712 8 H -0.006576 0.557631 0.005056 -0.000087 -0.000151 -0.000086 9 C -0.045625 0.005056 5.061377 0.375154 0.364483 0.327535 10 H -0.000711 -0.000087 0.375154 0.570742 -0.037914 -0.032140 11 H -0.001314 -0.000151 0.364483 -0.037914 0.586938 -0.029471 12 C 0.004712 -0.000086 0.327535 -0.032140 -0.029471 5.061633 13 H -0.000094 -0.000002 -0.032112 -0.011444 0.004220 0.375128 14 H -0.000143 0.000013 -0.029464 0.004245 -0.009550 0.364399 15 O 0.000071 -0.000304 -0.000007 0.000000 0.000000 -0.000008 16 C -0.013670 0.000664 -0.012704 0.002100 -0.005187 -0.010362 17 C 0.001415 -0.000076 -0.010314 0.000185 0.001190 -0.012739 18 H -0.000238 -0.000073 -0.003114 0.000061 0.004548 -0.000393 19 H -0.000042 0.000007 -0.000381 0.000014 -0.000239 -0.003151 20 C -0.000204 0.001554 0.000737 -0.000028 0.000253 0.000133 21 O 0.002804 0.000296 0.000089 -0.000001 0.000004 0.000000 22 C -0.000021 -0.000067 0.000133 0.000002 -0.000019 0.000746 23 O 0.000000 0.000002 0.000000 0.000000 0.000000 0.000089 13 14 15 16 17 18 1 C -0.005778 0.003584 0.003532 -0.030022 -0.003677 0.000616 2 C -0.035551 -0.033845 -0.001996 -0.018698 0.100615 0.000940 3 C 0.001696 0.001385 -0.002062 0.100511 -0.018684 -0.009879 4 C 0.001657 0.000745 0.003660 -0.003770 -0.030049 0.000297 5 H -0.000089 -0.000151 -0.000310 -0.000077 0.000659 0.000007 6 H -0.000724 -0.001287 0.000070 0.001415 -0.013589 -0.000042 7 H -0.000094 -0.000143 0.000071 -0.013670 0.001415 -0.000238 8 H -0.000002 0.000013 -0.000304 0.000664 -0.000076 -0.000073 9 C -0.032112 -0.029464 -0.000007 -0.012704 -0.010314 -0.003114 10 H -0.011444 0.004245 0.000000 0.002100 0.000185 0.000061 11 H 0.004220 -0.009550 0.000000 -0.005187 0.001190 0.004548 12 C 0.375128 0.364399 -0.000008 -0.010362 -0.012739 -0.000393 13 H 0.570643 -0.037935 0.000000 0.000187 0.002095 0.000014 14 H -0.037935 0.587092 0.000000 0.001210 -0.005203 -0.000245 15 O 0.000000 0.000000 8.360758 -0.099344 -0.099490 0.002658 16 C 0.000187 0.001210 -0.099344 5.396981 0.368554 0.356134 17 C 0.002095 -0.005203 -0.099490 0.368554 5.397035 -0.030395 18 H 0.000014 -0.000245 0.002658 0.356134 -0.030395 0.527773 19 H 0.000061 0.004549 0.002653 -0.030378 0.356139 -0.002602 20 C 0.000002 -0.000019 0.215408 0.325402 -0.030368 -0.026639 21 O 0.000000 0.000000 -0.065072 -0.074187 0.003664 0.000418 22 C -0.000028 0.000257 0.215628 -0.030492 0.325446 0.003716 23 O -0.000001 0.000004 -0.065066 0.003665 -0.074191 -0.000034 19 20 21 22 23 1 C 0.000283 -0.000898 0.000145 -0.002549 -0.002286 2 C -0.009846 0.000238 0.000022 -0.005556 -0.002580 3 C 0.000942 -0.005444 -0.002613 0.000233 0.000023 4 C 0.000619 -0.002602 -0.002279 -0.000939 0.000144 5 H -0.000073 -0.000064 0.000002 0.001560 0.000308 6 H -0.000246 -0.000021 0.000000 -0.000211 0.002752 7 H -0.000042 -0.000204 0.002804 -0.000021 0.000000 8 H 0.000007 0.001554 0.000296 -0.000067 0.000002 9 C -0.000381 0.000737 0.000089 0.000133 0.000000 10 H 0.000014 -0.000028 -0.000001 0.000002 0.000000 11 H -0.000239 0.000253 0.000004 -0.000019 0.000000 12 C -0.003151 0.000133 0.000000 0.000746 0.000089 13 H 0.000061 0.000002 0.000000 -0.000028 -0.000001 14 H 0.004549 -0.000019 0.000000 0.000257 0.000004 15 O 0.002653 0.215408 -0.065072 0.215628 -0.065066 16 C -0.030378 0.325402 -0.074187 -0.030492 0.003665 17 C 0.356139 -0.030368 0.003664 0.325446 -0.074191 18 H -0.002602 -0.026639 0.000418 0.003716 -0.000034 19 H 0.527578 0.003710 -0.000034 -0.026606 0.000417 20 C 0.003710 4.305798 0.610163 -0.025542 0.000062 21 O -0.000034 0.610163 7.984614 0.000056 -0.000027 22 C -0.026606 -0.025542 0.000056 4.305743 0.610093 23 O 0.000417 0.000062 -0.000027 0.610093 7.984660 Mulliken charges: 1 1 C -0.112969 2 C -0.132127 3 C -0.132448 4 C -0.112945 5 H 0.163216 6 H 0.166841 7 H 0.166965 8 H 0.163187 9 C -0.286764 10 H 0.168048 11 H 0.150385 12 C -0.286663 13 H 0.168056 14 H 0.150359 15 O -0.470779 16 C -0.227932 17 C -0.228221 18 H 0.176473 19 H 0.176626 20 C 0.628370 21 O -0.458062 22 C 0.628417 23 O -0.458032 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050247 2 C 0.034713 3 C 0.034517 4 C 0.050242 9 C 0.031669 12 C 0.031752 15 O -0.470779 16 C -0.051459 17 C -0.051595 20 C 0.628370 21 O -0.458062 22 C 0.628417 23 O -0.458032 Electronic spatial extent (au): = 1919.8939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9142 Y= -0.0004 Z= -1.5523 Tot= 6.1145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1679 YY= -82.0844 ZZ= -69.1630 XY= 0.0033 XZ= 0.6959 YZ= 0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6961 YY= -4.6126 ZZ= 8.3088 XY= 0.0033 XZ= 0.6959 YZ= 0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7999 YYY= -0.0055 ZZZ= 1.7399 XYY= 27.6188 XXY= -0.0278 XXZ= -9.5757 XZZ= -7.9275 YZZ= -0.0152 YYZ= -1.0069 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7123 YYYY= -846.9511 ZZZZ= -371.6937 XXXY= 0.0772 XXXZ= 3.5727 YYYX= -0.0321 YYYZ= 0.0145 ZZZX= -14.3887 ZZZY= -0.0206 XXYY= -393.4648 XXZZ= -282.7844 YYZZ= -183.2032 XXYZ= 0.0502 YYXZ= -1.2281 ZZXY= 0.0049 N-N= 8.133716463612D+02 E-N=-3.054114768279D+03 KE= 6.071005545913D+02 1\1\GINC-CX1-29-10-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\28-Oct-2 013\0\\# opt=(calcfc,qst3) freq b3lyp/6-31g(d) geom=connectivity\\Titl e Card Required\\0,1\C,0.2867682309,1.613145078,0.2980658317\C,-0.9903 022273,1.4057639392,-0.2133934277\C,0.7874759716,-0.6669295655,-0.2658 414573\C,1.2002227124,0.5484603284,0.2707709829\H,0.640558125,2.623090 1785,0.4870130613\H,-1.6486272612,2.2606619654,-0.3490036143\H,1.52826 7334,-1.4431411522,-0.4429183367\H,2.2567602975,0.739424641,0.43844326 43\C,-0.6425143553,-1.1258065444,-0.0660102421\H,-0.6777444685,-1.6566 224214,0.8945358738\H,-0.9179564462,-1.8665514098,-0.8241003635\C,-1.6 571031798,0.0565478073,-0.0386775745\H,-2.1678313258,0.074236174,0.933 1659957\H,-2.4462258643,-0.0814074808,-0.7853718574\O,1.6790337709,1.9 489440466,-2.6413857905\C,0.4591991397,-0.013220745,-2.4131689192\C,-0 .4452051802,1.0471496637,-2.3864836067\H,0.2458052764,-1.0373432594,-2 .6881539878\H,-1.4963855857,1.0062580516,-2.6380714372\C,1.8032797614, 0.5544701771,-2.6579182843\O,2.8619877429,0.0153720071,-2.838639735\C, 0.321998549,2.2919043493,-2.6122972174\O,-0.0470119975,3.4275028812,-2 .7480155481\\Version=ES64L-G09RevD.01\State=1-A\HF=-612.6833962\RMSD=4 .260e-09\RMSF=1.584e-05\Dipole=-1.537986,-1.3434276,1.2715591\Quadrupo le=-0.5118914,-1.4643023,1.9761937,2.3937423,3.4854698,2.823035\PG=C01 [X(C10H10O3)]\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 2 hours 26 minutes 56.4 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 28 14:23:53 2013. 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=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=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,0,0.2867682309,1.613145078,0.2980658317 C,0,-0.9903022273,1.4057639392,-0.2133934277 C,0,0.7874759716,-0.6669295655,-0.2658414573 C,0,1.2002227124,0.5484603284,0.2707709829 H,0,0.640558125,2.6230901785,0.4870130613 H,0,-1.6486272612,2.2606619654,-0.3490036143 H,0,1.528267334,-1.4431411522,-0.4429183367 H,0,2.2567602975,0.739424641,0.4384432643 C,0,-0.6425143553,-1.1258065444,-0.0660102421 H,0,-0.6777444685,-1.6566224214,0.8945358738 H,0,-0.9179564462,-1.8665514098,-0.8241003635 C,0,-1.6571031798,0.0565478073,-0.0386775745 H,0,-2.1678313258,0.074236174,0.9331659957 H,0,-2.4462258643,-0.0814074808,-0.7853718574 O,0,1.6790337709,1.9489440466,-2.6413857905 C,0,0.4591991397,-0.013220745,-2.4131689192 C,0,-0.4452051802,1.0471496637,-2.3864836067 H,0,0.2458052764,-1.0373432594,-2.6881539878 H,0,-1.4963855857,1.0062580516,-2.6380714372 C,0,1.8032797614,0.5544701771,-2.6579182843 O,0,2.8619877429,0.0153720071,-2.838639735 C,0,0.321998549,2.2919043493,-2.6122972174 O,0,-0.0470119975,3.4275028812,-2.7480155481 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4031 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2689 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3912 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.515 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.2685 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(6,18) 4.4651 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.098 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0951 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.098 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0951 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.4001 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3939 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0817 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.4794 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.0816 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4795 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.2017 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5121 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0873 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 118.97 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.6263 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 98.9245 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 116.616 calculate D2E/DX2 analytically ! ! A8 A(6,2,17) 98.6415 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 94.3258 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 118.9644 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.5873 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 98.992 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 116.631 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 98.6343 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 94.3326 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5068 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.7768 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.0988 calculate D2E/DX2 analytically ! ! A19 A(2,6,18) 39.4524 calculate D2E/DX2 analytically ! ! A20 A(3,9,10) 106.983 calculate D2E/DX2 analytically ! ! A21 A(3,9,11) 110.5462 calculate D2E/DX2 analytically ! ! A22 A(3,9,12) 112.7713 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 105.6946 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.3039 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 111.1997 calculate D2E/DX2 analytically ! ! A26 A(2,12,9) 112.7754 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 107.0034 calculate D2E/DX2 analytically ! ! A28 A(2,12,14) 110.529 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.3056 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.2005 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.685 calculate D2E/DX2 analytically ! ! A32 A(20,15,22) 109.2839 calculate D2E/DX2 analytically ! ! A33 A(3,16,17) 107.1563 calculate D2E/DX2 analytically ! ! A34 A(3,16,18) 89.7912 calculate D2E/DX2 analytically ! ! A35 A(3,16,20) 97.7992 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 126.6631 calculate D2E/DX2 analytically ! ! A37 A(17,16,20) 107.5011 calculate D2E/DX2 analytically ! ! A38 A(18,16,20) 120.0323 calculate D2E/DX2 analytically ! ! A39 A(2,17,16) 107.1241 calculate D2E/DX2 analytically ! ! A40 A(2,17,19) 89.729 calculate D2E/DX2 analytically ! ! A41 A(2,17,22) 97.9195 calculate D2E/DX2 analytically ! ! A42 A(16,17,19) 126.6791 calculate D2E/DX2 analytically ! ! A43 A(16,17,22) 107.4956 calculate D2E/DX2 analytically ! ! A44 A(19,17,22) 120.0164 calculate D2E/DX2 analytically ! ! A45 A(6,18,16) 41.5129 calculate D2E/DX2 analytically ! ! A46 A(15,20,16) 107.4339 calculate D2E/DX2 analytically ! ! A47 A(15,20,21) 121.7866 calculate D2E/DX2 analytically ! ! A48 A(16,20,21) 130.7777 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.4398 calculate D2E/DX2 analytically ! ! A50 A(15,22,23) 121.7883 calculate D2E/DX2 analytically ! ! A51 A(17,22,23) 130.7701 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -169.9596 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 35.3601 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -64.843 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -4.5029 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -159.1833 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 100.6136 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0366 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 165.4852 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.5392 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0174 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,18) 121.1086 calculate D2E/DX2 analytically ! ! D12 D(12,2,6,18) -83.4626 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -33.3507 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) 86.8708 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,14) -158.5226 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,9) 171.3895 calculate D2E/DX2 analytically ! ! D17 D(6,2,12,13) -68.389 calculate D2E/DX2 analytically ! ! D18 D(6,2,12,14) 46.2175 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,9) 69.4752 calculate D2E/DX2 analytically ! ! D20 D(17,2,12,13) -170.3032 calculate D2E/DX2 analytically ! ! D21 D(17,2,12,14) -55.6967 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,16) 56.5189 calculate D2E/DX2 analytically ! ! D23 D(1,2,17,19) -174.9023 calculate D2E/DX2 analytically ! ! D24 D(1,2,17,22) -54.6099 calculate D2E/DX2 analytically ! ! D25 D(6,2,17,16) 177.8366 calculate D2E/DX2 analytically ! ! D26 D(6,2,17,19) -53.5846 calculate D2E/DX2 analytically ! ! D27 D(6,2,17,22) 66.7077 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,16) -64.3921 calculate D2E/DX2 analytically ! ! D29 D(12,2,17,19) 64.1866 calculate D2E/DX2 analytically ! ! D30 D(12,2,17,22) -175.521 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 169.9847 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) 4.5109 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) -35.4048 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,8) 159.1214 calculate D2E/DX2 analytically ! ! D35 D(16,3,4,1) 64.8369 calculate D2E/DX2 analytically ! ! D36 D(16,3,4,8) -100.6369 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,10) -86.5679 calculate D2E/DX2 analytically ! ! D38 D(4,3,9,11) 158.8166 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,12) 33.6356 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,10) 68.619 calculate D2E/DX2 analytically ! ! D41 D(7,3,9,11) -45.9965 calculate D2E/DX2 analytically ! ! D42 D(7,3,9,12) -171.1776 calculate D2E/DX2 analytically ! ! D43 D(16,3,9,10) 170.5313 calculate D2E/DX2 analytically ! ! D44 D(16,3,9,11) 55.9158 calculate D2E/DX2 analytically ! ! D45 D(16,3,9,12) -69.2652 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,17) -56.1597 calculate D2E/DX2 analytically ! ! D47 D(4,3,16,18) 175.2466 calculate D2E/DX2 analytically ! ! D48 D(4,3,16,20) 54.9375 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,17) -177.4879 calculate D2E/DX2 analytically ! ! D50 D(7,3,16,18) 53.9183 calculate D2E/DX2 analytically ! ! D51 D(7,3,16,20) -66.3908 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,17) 64.7251 calculate D2E/DX2 analytically ! ! D53 D(9,3,16,18) -63.8686 calculate D2E/DX2 analytically ! ! D54 D(9,3,16,20) 175.8223 calculate D2E/DX2 analytically ! ! D55 D(2,6,18,16) -92.0388 calculate D2E/DX2 analytically ! ! D56 D(3,9,12,2) -0.188 calculate D2E/DX2 analytically ! ! D57 D(3,9,12,13) -119.0782 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,14) 124.6182 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,2) 118.6728 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -0.2174 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.521 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,2) -125.0133 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.0966 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -0.2071 calculate D2E/DX2 analytically ! ! D65 D(22,15,20,16) -9.1774 calculate D2E/DX2 analytically ! ! D66 D(22,15,20,21) 171.2593 calculate D2E/DX2 analytically ! ! D67 D(20,15,22,17) 9.1293 calculate D2E/DX2 analytically ! ! D68 D(20,15,22,23) -171.3176 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,2) -0.199 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,19) -103.1022 calculate D2E/DX2 analytically ! ! D71 D(3,16,17,22) 104.1769 calculate D2E/DX2 analytically ! ! D72 D(18,16,17,2) 102.8065 calculate D2E/DX2 analytically ! ! D73 D(18,16,17,19) -0.0967 calculate D2E/DX2 analytically ! ! D74 D(18,16,17,22) -152.8175 calculate D2E/DX2 analytically ! ! D75 D(20,16,17,2) -104.4553 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,19) 152.6415 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,22) -0.0793 calculate D2E/DX2 analytically ! ! D78 D(17,16,18,6) -41.1964 calculate D2E/DX2 analytically ! ! D79 D(20,16,18,6) 169.1084 calculate D2E/DX2 analytically ! ! D80 D(3,16,20,15) -105.2117 calculate D2E/DX2 analytically ! ! D81 D(3,16,20,21) 74.2981 calculate D2E/DX2 analytically ! ! D82 D(17,16,20,15) 5.6046 calculate D2E/DX2 analytically ! ! D83 D(17,16,20,21) -174.8856 calculate D2E/DX2 analytically ! ! D84 D(18,16,20,15) 160.4909 calculate D2E/DX2 analytically ! ! D85 D(18,16,20,21) -19.9993 calculate D2E/DX2 analytically ! ! D86 D(2,17,22,15) 105.3536 calculate D2E/DX2 analytically ! ! D87 D(2,17,22,23) -74.1448 calculate D2E/DX2 analytically ! ! D88 D(16,17,22,15) -5.4732 calculate D2E/DX2 analytically ! ! D89 D(16,17,22,23) 175.0283 calculate D2E/DX2 analytically ! ! D90 D(19,17,22,15) -160.3537 calculate D2E/DX2 analytically ! ! D91 D(19,17,22,23) 20.1479 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 0.286768 1.613145 0.298066 2 6 0 -0.990302 1.405764 -0.213393 3 6 0 0.787476 -0.666930 -0.265841 4 6 0 1.200223 0.548460 0.270771 5 1 0 0.640558 2.623090 0.487013 6 1 0 -1.648627 2.260662 -0.349004 7 1 0 1.528267 -1.443141 -0.442918 8 1 0 2.256760 0.739425 0.438443 9 6 0 -0.642514 -1.125807 -0.066010 10 1 0 -0.677744 -1.656622 0.894536 11 1 0 -0.917956 -1.866551 -0.824100 12 6 0 -1.657103 0.056548 -0.038678 13 1 0 -2.167831 0.074236 0.933166 14 1 0 -2.446226 -0.081407 -0.785372 15 8 0 1.679034 1.948944 -2.641386 16 6 0 0.459199 -0.013221 -2.413169 17 6 0 -0.445205 1.047150 -2.386484 18 1 0 0.245805 -1.037343 -2.688154 19 1 0 -1.496386 1.006258 -2.638071 20 6 0 1.803280 0.554470 -2.657918 21 8 0 2.861988 0.015372 -2.838640 22 6 0 0.321999 2.291904 -2.612297 23 8 0 -0.047012 3.427503 -2.748016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391225 0.000000 3 C 2.401550 2.731173 0.000000 4 C 1.403103 2.401621 1.391217 0.000000 5 H 1.086673 2.152245 3.378255 2.159647 0.000000 6 H 2.140965 1.087489 3.809502 3.381080 2.463868 7 H 3.381015 3.809480 1.087489 2.140898 4.264626 8 H 2.159621 3.378212 2.152358 1.086671 2.482471 9 C 2.915128 2.559595 1.515049 2.512423 4.000792 10 H 3.460844 3.271607 2.114909 2.962808 4.496658 11 H 3.849533 3.329601 2.158529 3.393775 4.929997 12 C 2.512972 1.515102 2.559490 2.915827 3.484643 13 H 2.965915 2.115216 3.274261 3.465176 3.818738 14 H 3.393317 2.158368 3.327097 3.848215 4.296686 15 O 3.269792 3.649047 3.644294 3.266691 3.364489 16 C 3.166322 2.992254 2.268505 2.840446 3.923529 17 C 2.839532 2.268933 2.992439 3.164984 3.452456 18 H 3.993028 3.690688 2.509624 3.490118 4.861717 19 H 3.488388 2.508942 3.693651 3.992823 4.116652 20 C 3.486896 3.808478 2.871534 2.990140 3.939759 21 O 4.361600 4.864694 3.374674 3.565681 4.774402 22 C 2.988673 2.874390 3.804894 3.481804 3.133191 23 O 3.561168 3.376616 4.860240 4.354027 3.403710 6 7 8 9 10 6 H 0.000000 7 H 4.880537 0.000000 8 H 4.264538 2.463959 0.000000 9 C 3.544082 2.225995 3.484158 0.000000 10 H 4.223046 2.588599 3.815807 1.098023 0.000000 11 H 4.218233 2.511690 4.296970 1.095113 1.747994 12 C 2.225869 3.543877 4.001536 1.558236 2.182884 13 H 2.587275 4.225777 4.501582 2.182899 2.284233 14 H 2.512344 4.215233 4.928445 2.204909 2.903604 15 O 4.052840 4.045026 3.358877 4.634246 5.572904 16 C 3.724816 2.658847 3.453895 2.821484 3.864495 17 C 2.659354 3.724727 3.921164 3.185163 4.257881 18 H 4.465125 2.617339 4.120249 2.769941 3.751282 19 H 2.614677 4.468420 4.860272 3.448231 4.498935 20 C 4.489748 2.995381 3.134854 3.939953 4.864601 21 O 5.620077 3.105729 3.410253 4.612082 5.409424 22 C 3.001140 4.484624 3.931986 4.369738 5.374777 23 O 3.111583 5.614103 4.763051 5.317932 6.286043 11 12 13 14 15 11 H 0.000000 12 C 2.204889 0.000000 13 H 2.901177 1.098015 0.000000 14 H 2.350286 1.095125 1.747885 0.000000 15 O 4.960332 4.635198 5.575870 4.958314 0.000000 16 C 2.802950 3.181480 4.255220 3.331046 2.321674 17 C 3.339789 2.821734 3.864463 2.800229 2.321766 18 H 2.348749 3.440550 4.491682 3.432408 3.312740 19 H 3.446463 2.772116 3.751432 2.348980 3.312394 20 C 4.077911 4.368363 5.375522 4.687117 1.400096 21 O 4.678459 5.316358 6.287214 5.692311 2.275300 22 C 4.693388 3.941723 4.866992 4.078398 1.400004 23 O 5.699737 4.614785 5.412335 4.681949 2.275245 16 17 18 19 20 16 C 0.000000 17 C 1.393931 0.000000 18 H 1.081656 2.216667 0.000000 19 H 2.216806 1.081642 2.685897 0.000000 20 C 1.479435 2.317778 2.227220 3.330510 0.000000 21 O 2.440335 3.493785 2.824051 4.474092 1.201728 22 C 2.317774 1.479530 3.330983 2.227122 2.283627 23 O 3.493845 2.440357 4.474838 2.824039 3.418481 21 22 23 21 O 0.000000 22 C 3.418388 0.000000 23 O 4.484766 1.201737 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934723 -0.705753 1.458844 2 6 0 1.313359 -1.365945 0.294247 3 6 0 1.308457 1.365213 0.301750 4 6 0 0.931815 0.697342 1.462601 5 1 0 0.429461 -1.248634 2.253104 6 1 0 1.162639 -2.440730 0.225296 7 1 0 1.153693 2.439780 0.238623 8 1 0 0.424064 1.233823 2.259614 9 6 0 2.397288 0.783171 -0.576343 10 1 0 3.355674 1.145267 -0.181328 11 1 0 2.325861 1.183258 -1.593250 12 6 0 2.398444 -0.775052 -0.582662 13 1 0 3.358838 -1.138928 -0.194237 14 1 0 2.323925 -1.167009 -1.602522 15 8 0 -2.069479 -0.000307 0.377802 16 6 0 -0.381832 0.697358 -1.055824 17 6 0 -0.382044 -0.696573 -1.056902 18 1 0 -0.004707 1.343771 -1.836789 19 1 0 -0.006518 -1.342124 -1.839329 20 6 0 -1.508859 1.141773 -0.206687 21 8 0 -1.937713 2.242127 0.015698 22 6 0 -1.508137 -1.141854 -0.206815 23 8 0 -1.935584 -2.242639 0.016196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241087 0.8477632 0.6467052 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3716463612 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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=274795118. 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) = -612.683396183 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.53D-12 3.38D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.64D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 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) (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) (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 -- -19.20128 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23153 -10.23144 -10.22560 -10.22504 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20928 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77179 -0.77019 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61479 -0.57389 Alpha occ. eigenvalues -- -0.53479 -0.50385 -0.49400 -0.48969 -0.47057 Alpha occ. eigenvalues -- -0.46068 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38177 -0.36455 Alpha occ. eigenvalues -- -0.35777 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24228 Alpha virt. eigenvalues -- -0.06773 -0.05262 0.01827 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10260 0.10576 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15261 0.16667 0.17507 0.17707 Alpha virt. eigenvalues -- 0.19839 0.21245 0.22063 0.22441 0.25423 Alpha virt. eigenvalues -- 0.27488 0.27661 0.30574 0.32445 0.38989 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44301 0.45569 0.46120 Alpha virt. eigenvalues -- 0.48476 0.49904 0.52371 0.54084 0.54215 Alpha virt. eigenvalues -- 0.55883 0.56254 0.57122 0.59323 0.61789 Alpha virt. eigenvalues -- 0.62008 0.63280 0.64371 0.65599 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71688 0.72982 0.75264 0.77414 Alpha virt. eigenvalues -- 0.77517 0.78680 0.81832 0.82097 0.82289 Alpha virt. eigenvalues -- 0.82949 0.83577 0.84458 0.85552 0.86019 Alpha virt. eigenvalues -- 0.86571 0.87612 0.89300 0.90770 0.92061 Alpha virt. eigenvalues -- 0.94364 0.94389 0.97262 0.99761 1.03099 Alpha virt. eigenvalues -- 1.04345 1.04433 1.07565 1.07801 1.08164 Alpha virt. eigenvalues -- 1.14966 1.15939 1.18244 1.19680 1.23757 Alpha virt. eigenvalues -- 1.24269 1.31786 1.35110 1.35618 1.37408 Alpha virt. eigenvalues -- 1.38478 1.40373 1.43689 1.45291 1.48603 Alpha virt. eigenvalues -- 1.50207 1.51628 1.52388 1.61587 1.63362 Alpha virt. eigenvalues -- 1.69146 1.71399 1.72024 1.73008 1.76306 Alpha virt. eigenvalues -- 1.77755 1.77920 1.79645 1.80457 1.82037 Alpha virt. eigenvalues -- 1.82443 1.84880 1.85996 1.86517 1.89839 Alpha virt. eigenvalues -- 1.92878 1.95321 1.96031 1.98629 2.01079 Alpha virt. eigenvalues -- 2.04061 2.05346 2.07177 2.08665 2.08813 Alpha virt. eigenvalues -- 2.13530 2.14463 2.22480 2.22561 2.25999 Alpha virt. eigenvalues -- 2.26702 2.29474 2.29541 2.31461 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42272 2.46729 Alpha virt. eigenvalues -- 2.52129 2.57991 2.58161 2.62353 2.64348 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67367 2.69218 2.69766 Alpha virt. eigenvalues -- 2.72645 2.81362 2.83421 2.89752 2.92087 Alpha virt. eigenvalues -- 2.99342 3.03262 3.08493 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03901 4.09586 4.10945 4.17760 4.30249 Alpha virt. eigenvalues -- 4.34191 4.40749 4.41729 4.50926 4.54866 Alpha virt. eigenvalues -- 4.55466 4.74077 4.93955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895823 0.546644 -0.042804 0.512184 0.372203 -0.038217 2 C 0.546644 4.988864 -0.021649 -0.042794 -0.047019 0.364728 3 C -0.042804 -0.021649 4.989453 0.546420 0.005504 0.000226 4 C 0.512184 -0.042794 0.546420 4.896302 -0.045399 0.006670 5 H 0.372203 -0.047019 0.005504 -0.045399 0.557607 -0.006575 6 H -0.038217 0.364728 0.000226 0.006670 -0.006575 0.559531 7 H 0.006673 0.000227 0.364720 -0.038237 -0.000121 -0.000004 8 H -0.045381 0.005497 -0.047010 0.372197 -0.006168 -0.000121 9 C -0.028333 -0.031977 0.372849 -0.031239 -0.000087 0.004710 10 H 0.001677 0.001668 -0.035641 -0.005834 -0.000002 -0.000094 11 H 0.000741 0.001415 -0.033800 0.003600 0.000012 -0.000142 12 C -0.031192 0.372780 -0.031928 -0.028409 0.005057 -0.045670 13 H -0.005778 -0.035551 0.001696 0.001657 -0.000089 -0.000724 14 H 0.003584 -0.033845 0.001385 0.000745 -0.000151 -0.001287 15 O 0.003532 -0.001996 -0.002062 0.003660 -0.000310 0.000070 16 C -0.030022 -0.018698 0.100511 -0.003770 -0.000077 0.001415 17 C -0.003677 0.100615 -0.018684 -0.030049 0.000659 -0.013589 18 H 0.000616 0.000940 -0.009879 0.000297 0.000007 -0.000042 19 H 0.000283 -0.009846 0.000942 0.000619 -0.000073 -0.000246 20 C -0.000898 0.000238 -0.005444 -0.002602 -0.000064 -0.000021 21 O 0.000145 0.000022 -0.002613 -0.002279 0.000002 0.000000 22 C -0.002549 -0.005556 0.000233 -0.000939 0.001560 -0.000211 23 O -0.002286 -0.002580 0.000023 0.000144 0.000308 0.002752 7 8 9 10 11 12 1 C 0.006673 -0.045381 -0.028333 0.001677 0.000741 -0.031192 2 C 0.000227 0.005497 -0.031977 0.001668 0.001415 0.372780 3 C 0.364720 -0.047010 0.372849 -0.035641 -0.033800 -0.031928 4 C -0.038237 0.372197 -0.031239 -0.005834 0.003600 -0.028409 5 H -0.000121 -0.006168 -0.000087 -0.000002 0.000012 0.005057 6 H -0.000004 -0.000121 0.004710 -0.000094 -0.000142 -0.045670 7 H 0.559414 -0.006576 -0.045625 -0.000711 -0.001314 0.004712 8 H -0.006576 0.557631 0.005056 -0.000087 -0.000151 -0.000086 9 C -0.045625 0.005056 5.061377 0.375154 0.364483 0.327535 10 H -0.000711 -0.000087 0.375154 0.570742 -0.037914 -0.032140 11 H -0.001314 -0.000151 0.364483 -0.037914 0.586938 -0.029471 12 C 0.004712 -0.000086 0.327535 -0.032140 -0.029471 5.061633 13 H -0.000094 -0.000002 -0.032112 -0.011444 0.004220 0.375128 14 H -0.000143 0.000013 -0.029464 0.004245 -0.009550 0.364399 15 O 0.000071 -0.000304 -0.000007 0.000000 0.000000 -0.000008 16 C -0.013670 0.000664 -0.012704 0.002100 -0.005187 -0.010362 17 C 0.001415 -0.000076 -0.010314 0.000185 0.001190 -0.012739 18 H -0.000238 -0.000073 -0.003114 0.000061 0.004548 -0.000393 19 H -0.000042 0.000007 -0.000381 0.000014 -0.000239 -0.003151 20 C -0.000204 0.001554 0.000737 -0.000028 0.000253 0.000133 21 O 0.002804 0.000296 0.000089 -0.000001 0.000004 0.000000 22 C -0.000021 -0.000067 0.000133 0.000002 -0.000019 0.000746 23 O 0.000000 0.000002 0.000000 0.000000 0.000000 0.000089 13 14 15 16 17 18 1 C -0.005778 0.003584 0.003532 -0.030022 -0.003677 0.000616 2 C -0.035551 -0.033845 -0.001996 -0.018698 0.100615 0.000940 3 C 0.001696 0.001385 -0.002062 0.100511 -0.018684 -0.009879 4 C 0.001657 0.000745 0.003660 -0.003770 -0.030049 0.000297 5 H -0.000089 -0.000151 -0.000310 -0.000077 0.000659 0.000007 6 H -0.000724 -0.001287 0.000070 0.001415 -0.013589 -0.000042 7 H -0.000094 -0.000143 0.000071 -0.013670 0.001415 -0.000238 8 H -0.000002 0.000013 -0.000304 0.000664 -0.000076 -0.000073 9 C -0.032112 -0.029464 -0.000007 -0.012704 -0.010314 -0.003114 10 H -0.011444 0.004245 0.000000 0.002100 0.000185 0.000061 11 H 0.004220 -0.009550 0.000000 -0.005187 0.001190 0.004548 12 C 0.375128 0.364399 -0.000008 -0.010362 -0.012739 -0.000393 13 H 0.570643 -0.037935 0.000000 0.000187 0.002095 0.000014 14 H -0.037935 0.587092 0.000000 0.001210 -0.005203 -0.000245 15 O 0.000000 0.000000 8.360759 -0.099344 -0.099490 0.002658 16 C 0.000187 0.001210 -0.099344 5.396981 0.368554 0.356134 17 C 0.002095 -0.005203 -0.099490 0.368554 5.397035 -0.030395 18 H 0.000014 -0.000245 0.002658 0.356134 -0.030395 0.527773 19 H 0.000061 0.004549 0.002653 -0.030378 0.356139 -0.002602 20 C 0.000002 -0.000019 0.215408 0.325402 -0.030368 -0.026639 21 O 0.000000 0.000000 -0.065072 -0.074187 0.003664 0.000418 22 C -0.000028 0.000257 0.215628 -0.030492 0.325446 0.003716 23 O -0.000001 0.000004 -0.065066 0.003665 -0.074191 -0.000034 19 20 21 22 23 1 C 0.000283 -0.000898 0.000145 -0.002549 -0.002286 2 C -0.009846 0.000238 0.000022 -0.005556 -0.002580 3 C 0.000942 -0.005444 -0.002613 0.000233 0.000023 4 C 0.000619 -0.002602 -0.002279 -0.000939 0.000144 5 H -0.000073 -0.000064 0.000002 0.001560 0.000308 6 H -0.000246 -0.000021 0.000000 -0.000211 0.002752 7 H -0.000042 -0.000204 0.002804 -0.000021 0.000000 8 H 0.000007 0.001554 0.000296 -0.000067 0.000002 9 C -0.000381 0.000737 0.000089 0.000133 0.000000 10 H 0.000014 -0.000028 -0.000001 0.000002 0.000000 11 H -0.000239 0.000253 0.000004 -0.000019 0.000000 12 C -0.003151 0.000133 0.000000 0.000746 0.000089 13 H 0.000061 0.000002 0.000000 -0.000028 -0.000001 14 H 0.004549 -0.000019 0.000000 0.000257 0.000004 15 O 0.002653 0.215408 -0.065072 0.215628 -0.065066 16 C -0.030378 0.325402 -0.074187 -0.030492 0.003665 17 C 0.356139 -0.030368 0.003664 0.325446 -0.074191 18 H -0.002602 -0.026639 0.000418 0.003716 -0.000034 19 H 0.527578 0.003710 -0.000034 -0.026606 0.000417 20 C 0.003710 4.305799 0.610163 -0.025542 0.000062 21 O -0.000034 0.610163 7.984613 0.000056 -0.000027 22 C -0.026606 -0.025542 0.000056 4.305744 0.610094 23 O 0.000417 0.000062 -0.000027 0.610094 7.984658 Mulliken charges: 1 1 C -0.112969 2 C -0.132128 3 C -0.132448 4 C -0.112945 5 H 0.163216 6 H 0.166841 7 H 0.166965 8 H 0.163187 9 C -0.286764 10 H 0.168048 11 H 0.150385 12 C -0.286663 13 H 0.168056 14 H 0.150359 15 O -0.470780 16 C -0.227932 17 C -0.228220 18 H 0.176473 19 H 0.176626 20 C 0.628369 21 O -0.458061 22 C 0.628416 23 O -0.458031 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050247 2 C 0.034713 3 C 0.034517 4 C 0.050242 9 C 0.031669 12 C 0.031752 15 O -0.470780 16 C -0.051459 17 C -0.051594 20 C 0.628369 21 O -0.458061 22 C 0.628416 23 O -0.458031 APT charges: 1 1 C -0.096488 2 C 0.114704 3 C 0.114494 4 C -0.096325 5 H 0.048070 6 H 0.003771 7 H 0.003955 8 H 0.048045 9 C 0.074897 10 H -0.024470 11 H -0.020102 12 C 0.074525 13 H -0.024299 14 H -0.020062 15 O -0.751971 16 C -0.141101 17 C -0.140518 18 H 0.043487 19 H 0.043555 20 C 1.080046 21 O -0.706814 22 C 1.079069 23 O -0.706469 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048418 2 C 0.118475 3 C 0.118449 4 C -0.048280 9 C 0.030325 12 C 0.030164 15 O -0.751971 16 C -0.097614 17 C -0.096963 20 C 1.080046 21 O -0.706814 22 C 1.079069 23 O -0.706469 Electronic spatial extent (au): = 1919.8939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9142 Y= -0.0004 Z= -1.5523 Tot= 6.1145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1679 YY= -82.0844 ZZ= -69.1630 XY= 0.0033 XZ= 0.6959 YZ= 0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6962 YY= -4.6126 ZZ= 8.3088 XY= 0.0033 XZ= 0.6959 YZ= 0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7999 YYY= -0.0055 ZZZ= 1.7399 XYY= 27.6188 XXY= -0.0278 XXZ= -9.5757 XZZ= -7.9275 YZZ= -0.0152 YYZ= -1.0069 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7123 YYYY= -846.9510 ZZZZ= -371.6937 XXXY= 0.0773 XXXZ= 3.5727 YYYX= -0.0320 YYYZ= 0.0145 ZZZX= -14.3887 ZZZY= -0.0206 XXYY= -393.4647 XXZZ= -282.7844 YYZZ= -183.2032 XXYZ= 0.0503 YYXZ= -1.2281 ZZXY= 0.0049 N-N= 8.133716463612D+02 E-N=-3.054114768475D+03 KE= 6.071005525477D+02 Exact polarizability: 116.722 -0.039 120.939 1.889 0.005 93.066 Approx polarizability: 182.087 -0.158 232.706 16.727 0.013 170.730 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 --- -446.7040 -14.3582 -0.0010 -0.0007 0.0007 4.4138 Low frequencies --- 11.2823 59.7141 118.3764 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2506971 23.7224797 7.2747803 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 -- -446.7034 59.7008 118.3550 Red. masses -- 7.5730 4.5301 6.0208 Frc consts -- 0.8903 0.0095 0.0497 IR Inten -- 1.4480 1.2856 0.2310 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 -0.04 0.16 0.07 0.10 0.04 0.04 2 6 0.28 -0.09 0.24 -0.05 0.02 0.15 0.18 0.02 0.08 3 6 0.28 0.09 0.24 0.05 0.03 -0.15 -0.18 0.02 -0.08 4 6 0.01 0.06 -0.02 0.04 0.16 -0.07 -0.10 0.04 -0.04 5 1 -0.23 0.01 -0.12 -0.09 0.27 0.11 0.19 0.01 0.08 6 1 0.17 -0.07 0.14 -0.12 0.03 0.23 0.32 0.00 0.14 7 1 0.16 0.07 0.14 0.12 0.03 -0.23 -0.32 0.00 -0.14 8 1 -0.23 -0.01 -0.12 0.09 0.27 -0.11 -0.19 0.01 -0.08 9 6 0.01 0.00 0.01 -0.01 -0.11 -0.12 -0.04 0.12 0.03 10 1 0.10 -0.02 -0.17 0.02 -0.04 -0.25 -0.11 0.16 0.17 11 1 -0.13 0.01 0.02 -0.08 -0.27 -0.18 0.07 0.15 0.03 12 6 0.01 0.00 0.01 0.01 -0.11 0.12 0.04 0.12 -0.03 13 1 0.10 0.02 -0.17 -0.02 -0.04 0.25 0.11 0.16 -0.17 14 1 -0.13 -0.01 0.02 0.08 -0.27 0.18 -0.07 0.15 -0.03 15 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 16 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 17 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 18 1 0.13 0.07 0.08 -0.08 0.10 0.04 0.03 -0.20 -0.07 19 1 0.13 -0.08 0.09 0.08 0.10 -0.04 -0.03 -0.20 0.07 20 6 -0.04 -0.01 -0.02 -0.01 -0.03 0.10 0.10 -0.05 0.02 21 8 0.01 0.00 0.01 0.00 -0.04 0.20 0.28 0.00 0.10 22 6 -0.04 0.01 -0.02 0.01 -0.03 -0.10 -0.10 -0.05 -0.02 23 8 0.01 0.00 0.01 0.00 -0.04 -0.20 -0.28 0.00 -0.10 4 5 6 A A A Frequencies -- 126.1842 164.5469 175.5250 Red. masses -- 6.9842 4.8931 15.1553 Frc consts -- 0.0655 0.0781 0.2751 IR Inten -- 4.0359 0.0025 2.3926 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 2 6 0.14 0.00 0.05 0.23 -0.13 0.11 -0.01 0.00 0.00 3 6 0.14 0.00 0.06 -0.23 -0.13 -0.12 -0.02 0.00 0.00 4 6 0.26 0.00 0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 5 1 0.36 0.00 0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 6 1 0.15 -0.01 0.08 0.25 -0.13 0.09 0.01 -0.01 0.01 7 1 0.15 0.01 0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 8 1 0.36 0.00 0.16 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 9 6 0.05 0.00 -0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 10 1 0.09 0.00 -0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 11 1 -0.06 0.00 -0.06 -0.23 -0.18 -0.13 0.01 0.00 0.02 12 6 0.04 0.00 -0.06 0.14 -0.05 0.08 0.00 0.00 0.02 13 1 0.09 0.00 -0.17 0.19 0.16 0.15 -0.01 0.00 0.04 14 1 -0.06 0.00 -0.06 0.24 -0.18 0.13 0.02 0.00 0.02 15 8 -0.20 0.00 -0.08 0.00 0.07 0.00 0.53 0.00 0.55 16 6 0.03 0.00 0.17 0.05 0.10 0.08 0.00 0.00 -0.03 17 6 0.03 0.00 0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 18 1 0.06 -0.01 0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 19 1 0.06 0.01 0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 20 6 -0.12 -0.01 -0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 21 8 -0.21 -0.01 -0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.31 22 6 -0.11 0.01 -0.01 0.04 0.07 -0.02 0.08 0.02 0.06 23 8 -0.21 0.01 -0.15 0.08 0.07 0.03 -0.26 0.08 -0.30 7 8 9 A A A Frequencies -- 208.4259 242.1886 365.1796 Red. masses -- 1.9757 3.9004 3.2788 Frc consts -- 0.0506 0.1348 0.2576 IR Inten -- 1.0703 2.7872 0.1454 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 2 6 0.05 -0.02 0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 3 6 -0.05 -0.02 -0.07 0.08 0.00 -0.10 -0.10 -0.02 -0.05 4 6 -0.05 0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 5 1 0.11 0.05 0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 6 1 0.03 -0.02 0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 7 1 -0.03 -0.02 -0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 8 1 -0.11 0.05 -0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 9 6 0.09 -0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 10 1 0.03 -0.22 0.42 0.15 0.01 0.25 -0.04 -0.01 0.30 11 1 0.40 0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 12 6 -0.09 -0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 13 1 -0.03 -0.22 -0.42 0.15 -0.02 0.25 -0.04 0.00 0.31 14 1 -0.40 0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 15 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 16 6 0.02 0.03 0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 17 6 -0.02 0.03 -0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 18 1 -0.01 0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 19 1 0.01 0.04 -0.02 -0.08 0.01 0.00 -0.11 0.00 -0.18 20 6 -0.02 0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 21 8 -0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 22 6 0.02 0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 23 8 0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.05 10 11 12 A A A Frequencies -- 409.0091 414.8614 537.4924 Red. masses -- 9.1956 6.2808 4.5670 Frc consts -- 0.9063 0.6369 0.7774 IR Inten -- 7.9892 1.1050 0.4747 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.03 -0.11 0.02 -0.03 -0.06 0.16 -0.20 2 6 -0.05 0.00 -0.06 -0.02 0.02 0.03 0.13 0.03 -0.08 3 6 -0.05 0.00 -0.07 0.02 0.02 -0.03 -0.13 0.03 0.08 4 6 0.07 0.00 -0.02 0.11 0.02 0.03 0.06 0.16 0.20 5 1 0.10 0.02 0.01 -0.23 0.07 -0.07 -0.23 0.06 -0.38 6 1 -0.12 0.02 -0.11 -0.04 0.03 -0.04 -0.06 0.05 0.08 7 1 -0.12 -0.02 -0.11 0.04 0.03 0.04 0.05 0.05 -0.08 8 1 0.11 -0.01 0.01 0.23 0.07 0.08 0.23 0.06 0.38 9 6 0.05 0.01 0.07 0.04 0.08 -0.02 -0.15 -0.16 0.11 10 1 -0.02 0.00 0.22 0.04 0.07 -0.04 -0.21 -0.10 0.18 11 1 0.20 0.00 0.05 0.02 0.06 -0.03 -0.11 -0.10 0.13 12 6 0.05 0.00 0.07 -0.04 0.08 0.02 0.15 -0.16 -0.11 13 1 -0.02 0.00 0.23 -0.04 0.07 0.03 0.21 -0.10 -0.18 14 1 0.20 0.00 0.05 -0.02 0.06 0.03 0.11 -0.10 -0.13 15 8 -0.20 0.00 0.24 0.00 -0.06 0.00 0.00 -0.03 0.00 16 6 -0.18 -0.02 0.08 0.25 0.03 0.28 -0.02 0.02 0.01 17 6 -0.19 0.02 0.07 -0.25 0.03 -0.29 0.02 0.02 -0.01 18 1 -0.26 0.01 0.07 0.20 0.14 0.36 -0.04 0.04 0.02 19 1 -0.27 -0.01 0.06 -0.19 0.15 -0.36 0.04 0.04 -0.02 20 6 -0.07 0.02 0.09 0.12 -0.07 0.13 -0.01 -0.02 0.00 21 8 0.25 0.22 -0.25 0.03 -0.06 -0.13 0.03 0.00 -0.02 22 6 -0.08 -0.03 0.09 -0.12 -0.07 -0.13 0.01 -0.02 0.00 23 8 0.25 -0.22 -0.24 -0.04 -0.05 0.14 -0.03 0.00 0.02 13 14 15 A A A Frequencies -- 552.2461 593.1727 600.5395 Red. masses -- 3.0971 6.0080 4.7765 Frc consts -- 0.5565 1.2455 1.0149 IR Inten -- 0.4127 0.1651 5.9021 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 0.03 -0.10 0.03 0.21 0.08 0.05 -0.03 2 6 -0.07 0.05 -0.10 0.02 0.31 0.01 -0.01 0.02 -0.06 3 6 0.07 0.05 0.10 0.02 -0.31 0.01 0.01 0.02 0.06 4 6 -0.23 0.04 -0.03 -0.10 -0.03 0.21 -0.08 0.05 0.03 5 1 0.48 -0.04 0.13 -0.06 -0.21 0.07 0.17 -0.01 -0.01 6 1 -0.05 0.04 0.02 0.12 0.30 0.01 0.00 0.01 0.04 7 1 0.05 0.04 -0.02 0.12 -0.30 0.01 0.00 0.01 -0.04 8 1 -0.48 -0.05 -0.13 -0.06 0.21 0.07 -0.17 -0.01 0.01 9 6 -0.02 -0.08 0.02 0.16 -0.06 -0.13 -0.03 -0.04 0.01 10 1 0.06 -0.06 -0.19 0.13 0.11 -0.21 0.02 0.00 -0.12 11 1 -0.21 -0.09 0.03 -0.08 0.04 -0.07 -0.15 -0.05 0.02 12 6 0.02 -0.08 -0.02 0.16 0.06 -0.13 0.03 -0.04 -0.01 13 1 -0.06 -0.06 0.20 0.13 -0.11 -0.21 -0.01 0.00 0.12 14 1 0.21 -0.09 -0.03 -0.08 -0.04 -0.07 0.15 -0.05 -0.02 15 8 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 0.13 0.00 16 6 -0.02 0.04 0.06 -0.05 0.03 -0.05 0.20 -0.12 -0.02 17 6 0.02 0.04 -0.06 -0.05 -0.03 -0.05 -0.20 -0.12 0.02 18 1 0.00 0.15 0.16 -0.11 -0.04 -0.14 0.40 -0.33 -0.10 19 1 0.00 0.15 -0.16 -0.11 0.04 -0.14 -0.40 -0.33 0.10 20 6 0.01 -0.03 0.05 -0.05 0.08 -0.05 0.15 0.11 -0.08 21 8 0.04 0.00 -0.05 -0.01 0.10 0.02 -0.15 -0.06 0.10 22 6 -0.01 -0.03 -0.05 -0.05 -0.08 -0.05 -0.15 0.11 0.08 23 8 -0.04 0.00 0.05 -0.01 -0.09 0.02 0.15 -0.06 -0.10 16 17 18 A A A Frequencies -- 625.2013 717.7716 730.7067 Red. masses -- 9.3283 8.0399 4.0803 Frc consts -- 2.1483 2.4405 1.2836 IR Inten -- 3.6283 22.4925 17.4384 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.08 0.02 -0.03 0.03 0.04 0.00 0.00 2 6 0.02 -0.14 0.01 0.02 0.00 0.02 0.00 0.00 0.00 3 6 0.02 0.14 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 4 6 0.02 0.00 -0.08 -0.02 -0.03 -0.02 0.03 0.00 0.00 5 1 0.06 0.09 0.00 0.03 -0.03 0.03 -0.19 0.04 -0.12 6 1 0.11 -0.16 0.09 -0.12 0.03 -0.11 -0.16 0.03 -0.09 7 1 0.11 0.16 0.09 0.12 0.03 0.11 -0.15 -0.03 -0.09 8 1 0.06 -0.09 0.00 -0.03 -0.03 -0.03 -0.19 -0.04 -0.12 9 6 -0.05 0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 0.00 10 1 -0.02 -0.04 0.02 -0.02 0.00 0.02 0.01 0.02 -0.03 11 1 0.00 -0.03 0.02 0.04 -0.02 -0.02 -0.01 -0.01 -0.01 12 6 -0.05 -0.02 0.04 0.01 0.00 0.01 0.00 -0.01 0.00 13 1 -0.02 0.04 0.02 0.02 0.00 -0.02 0.01 -0.02 -0.03 14 1 0.00 0.03 0.02 -0.04 -0.02 0.03 -0.01 0.01 -0.01 15 8 0.22 0.00 -0.09 0.00 -0.10 0.00 0.06 0.00 0.15 16 6 0.01 0.05 0.07 0.14 0.35 -0.15 0.04 -0.01 0.06 17 6 0.01 -0.05 0.07 -0.14 0.35 0.14 0.04 0.01 0.06 18 1 0.26 -0.22 -0.04 -0.02 0.29 -0.29 0.44 0.04 0.30 19 1 0.26 0.22 -0.04 0.00 0.29 0.28 0.44 -0.04 0.30 20 6 -0.04 0.33 -0.08 0.12 -0.04 -0.26 -0.21 -0.06 -0.24 21 8 -0.10 0.35 0.07 0.10 -0.18 0.00 0.07 -0.03 0.05 22 6 -0.04 -0.33 -0.08 -0.11 -0.04 0.27 -0.21 0.06 -0.23 23 8 -0.10 -0.35 0.07 -0.10 -0.18 0.00 0.06 0.02 0.05 19 20 21 A A A Frequencies -- 746.9040 759.7717 814.1674 Red. masses -- 1.2803 8.4059 1.2310 Frc consts -- 0.4208 2.8589 0.4808 IR Inten -- 15.4474 1.8880 30.8778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 -0.01 -0.02 0.02 0.02 0.00 0.01 2 6 0.01 -0.03 0.00 0.02 0.00 0.02 -0.01 -0.05 0.01 3 6 0.01 0.03 0.00 -0.02 0.00 -0.02 -0.01 0.05 0.01 4 6 -0.06 -0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 0.02 5 1 0.41 -0.06 0.23 -0.07 0.00 0.00 -0.13 0.08 -0.03 6 1 0.40 -0.11 0.25 0.00 0.00 -0.01 -0.10 -0.04 -0.02 7 1 0.39 0.11 0.25 0.00 0.00 0.01 -0.10 0.04 -0.02 8 1 0.41 0.06 0.23 0.07 0.00 0.01 -0.13 -0.08 -0.03 9 6 0.01 -0.02 0.00 -0.04 -0.01 0.00 0.05 0.03 0.04 10 1 -0.01 -0.01 0.02 -0.08 0.01 0.10 0.11 0.22 -0.29 11 1 0.03 -0.01 0.00 0.06 0.01 0.00 -0.27 -0.20 -0.03 12 6 0.01 0.02 0.00 0.04 0.00 0.00 0.05 -0.03 0.04 13 1 -0.01 0.01 0.02 0.08 0.01 -0.10 0.11 -0.21 -0.29 14 1 0.03 0.01 0.00 -0.06 0.01 0.00 -0.26 0.20 -0.02 15 8 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.01 16 6 0.01 0.02 0.00 -0.13 0.05 -0.21 0.02 0.02 0.01 17 6 0.01 -0.02 0.00 0.13 0.05 0.21 0.02 -0.02 0.01 18 1 -0.14 -0.01 -0.11 -0.28 0.11 -0.23 -0.34 -0.10 -0.28 19 1 -0.14 0.02 -0.11 0.28 0.11 0.23 -0.35 0.10 -0.28 20 6 -0.04 -0.02 -0.04 0.38 0.06 0.32 -0.02 -0.01 -0.02 21 8 0.02 -0.01 0.01 -0.08 -0.06 -0.09 0.01 0.00 0.00 22 6 -0.04 0.02 -0.04 -0.38 0.05 -0.32 -0.02 0.01 -0.02 23 8 0.02 0.01 0.01 0.08 -0.06 0.09 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6097 847.1653 863.5464 Red. masses -- 2.7099 1.5547 1.3097 Frc consts -- 1.1229 0.6574 0.5754 IR Inten -- 0.6901 0.5577 20.6233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.07 -0.05 0.04 -0.09 0.04 0.01 0.01 2 6 -0.05 -0.11 0.05 -0.02 -0.07 -0.02 0.05 0.02 0.01 3 6 -0.05 0.11 0.05 0.02 -0.07 0.02 0.05 -0.02 0.01 4 6 -0.04 0.01 0.07 0.04 0.04 0.09 0.04 -0.01 0.01 5 1 -0.05 0.04 0.10 0.26 -0.02 0.06 -0.27 0.03 -0.17 6 1 -0.27 -0.09 0.12 0.46 -0.16 0.33 0.14 0.01 0.03 7 1 -0.26 0.09 0.13 -0.46 -0.16 -0.33 0.13 -0.01 0.02 8 1 -0.05 -0.04 0.10 -0.25 -0.02 -0.05 -0.27 -0.03 -0.17 9 6 0.08 0.16 -0.14 0.07 0.02 0.00 -0.07 -0.03 -0.01 10 1 0.06 -0.09 0.14 0.14 0.02 -0.16 -0.07 -0.25 0.20 11 1 0.32 0.40 -0.07 -0.10 0.01 0.01 0.14 0.17 0.06 12 6 0.08 -0.16 -0.14 -0.07 0.02 0.00 -0.07 0.03 -0.01 13 1 0.07 0.09 0.14 -0.14 0.01 0.16 -0.08 0.25 0.20 14 1 0.31 -0.40 -0.07 0.11 0.01 -0.01 0.14 -0.17 0.06 15 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 16 6 0.01 0.00 0.00 -0.01 0.03 -0.02 0.02 0.01 0.03 17 6 0.01 0.00 0.00 0.01 0.03 0.02 0.02 -0.01 0.03 18 1 -0.08 -0.04 -0.08 0.00 0.04 0.00 -0.33 -0.13 -0.27 19 1 -0.08 0.04 -0.08 0.00 0.04 0.00 -0.34 0.13 -0.27 20 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8363 902.4036 915.4407 Red. masses -- 8.3347 3.5554 2.5909 Frc consts -- 3.9233 1.7058 1.2792 IR Inten -- 4.6170 135.5417 13.3848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.02 -0.01 -0.04 -0.03 0.03 0.05 2 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 3 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 4 6 -0.03 0.01 -0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 5 1 0.17 -0.05 0.08 0.01 -0.12 -0.12 0.02 0.20 0.21 6 1 -0.06 0.02 -0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 7 1 -0.06 -0.01 -0.04 -0.01 0.07 0.09 0.09 -0.11 -0.11 8 1 0.16 0.04 0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 9 6 0.04 0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 10 1 0.01 0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 11 1 0.01 -0.03 -0.01 0.02 -0.12 -0.06 -0.14 0.21 0.14 12 6 0.03 -0.01 0.00 -0.07 -0.02 0.02 0.11 0.03 -0.07 13 1 0.00 -0.08 0.01 -0.14 -0.10 0.13 0.18 0.16 -0.14 14 1 0.01 0.02 -0.01 -0.01 -0.12 0.06 0.13 0.21 -0.14 15 8 0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 16 6 -0.31 -0.04 0.28 0.01 0.02 0.03 -0.06 0.01 0.01 17 6 -0.31 0.04 0.28 0.00 0.02 -0.03 0.06 0.01 -0.01 18 1 -0.30 -0.15 0.22 -0.49 -0.02 -0.25 0.18 0.20 0.29 19 1 -0.28 0.14 0.23 0.49 -0.03 0.25 -0.18 0.20 -0.29 20 6 0.01 -0.08 -0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 21 8 0.07 -0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 22 6 0.01 0.08 -0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 23 8 0.07 0.08 -0.03 -0.01 -0.09 0.00 0.00 -0.06 -0.01 28 29 30 A A A Frequencies -- 938.9442 983.5035 988.9698 Red. masses -- 1.4674 1.7909 1.2804 Frc consts -- 0.7622 1.0207 0.7378 IR Inten -- 0.3171 5.7518 4.2242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.13 -0.04 0.02 0.05 0.03 0.00 2 6 0.03 0.08 -0.01 0.00 0.09 0.00 -0.07 0.02 -0.01 3 6 -0.03 0.08 0.01 0.00 0.09 0.00 -0.07 -0.02 -0.01 4 6 0.01 -0.03 0.00 0.13 -0.04 -0.02 0.06 -0.03 0.00 5 1 -0.04 -0.09 -0.06 0.51 -0.12 0.37 -0.27 0.11 -0.15 6 1 0.24 0.05 0.01 0.05 0.08 -0.04 0.35 -0.07 0.41 7 1 -0.24 0.05 -0.01 -0.06 0.08 0.03 0.35 0.07 0.41 8 1 0.04 -0.09 0.06 -0.51 -0.12 -0.37 -0.28 -0.11 -0.16 9 6 0.02 -0.03 -0.05 -0.07 -0.04 0.02 0.02 0.04 0.00 10 1 0.01 -0.11 0.04 -0.09 -0.07 0.08 -0.04 0.17 0.01 11 1 0.20 -0.12 -0.10 0.04 -0.04 0.01 -0.01 -0.01 -0.02 12 6 -0.02 -0.03 0.05 0.07 -0.03 -0.02 0.02 -0.04 0.00 13 1 -0.01 -0.11 -0.04 0.09 -0.07 -0.08 -0.04 -0.17 0.01 14 1 -0.20 -0.12 0.10 -0.04 -0.04 -0.01 -0.01 0.01 -0.02 15 8 0.00 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 16 6 -0.07 -0.01 -0.01 0.02 0.00 0.02 -0.02 0.02 -0.01 17 6 0.06 0.00 0.01 -0.02 0.00 -0.02 -0.02 -0.02 -0.01 18 1 0.39 0.19 0.38 -0.10 -0.06 -0.09 0.03 0.18 0.14 19 1 -0.38 0.19 -0.38 0.10 -0.06 0.09 0.03 -0.18 0.14 20 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.4270 1029.0660 1052.9971 Red. masses -- 1.6590 2.6728 1.8132 Frc consts -- 1.0258 1.6676 1.1846 IR Inten -- 1.7155 2.4781 7.7818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.10 0.01 0.10 -0.12 -0.05 -0.01 0.03 2 6 0.04 -0.07 0.02 0.05 0.13 0.04 0.08 0.02 0.05 3 6 -0.04 -0.08 -0.02 0.05 -0.13 0.04 -0.08 0.02 -0.05 4 6 0.00 0.05 0.10 0.01 -0.10 -0.13 0.05 0.00 -0.03 5 1 0.37 -0.05 0.07 0.22 0.06 -0.04 0.02 -0.01 0.07 6 1 -0.44 0.02 -0.26 -0.24 0.17 0.24 -0.20 0.07 -0.16 7 1 0.43 0.01 0.27 -0.25 -0.17 0.23 0.21 0.07 0.16 8 1 -0.37 -0.05 -0.07 0.23 -0.06 -0.04 -0.03 0.00 -0.07 9 6 0.04 0.03 -0.08 -0.04 0.15 0.05 0.07 -0.01 0.13 10 1 -0.02 0.03 0.07 -0.03 0.17 0.03 0.22 0.07 -0.32 11 1 0.16 0.02 -0.10 -0.21 0.31 0.13 -0.35 -0.13 0.11 12 6 -0.04 0.03 0.08 -0.04 -0.15 0.05 -0.07 -0.01 -0.13 13 1 0.02 0.02 -0.07 -0.04 -0.17 0.03 -0.22 0.07 0.32 14 1 -0.16 0.01 0.10 -0.20 -0.31 0.12 0.35 -0.12 -0.11 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.02 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.00 -0.05 17 6 0.03 -0.01 0.01 0.01 0.02 0.01 0.01 0.00 0.04 18 1 0.10 0.04 0.10 -0.01 -0.15 -0.11 0.26 0.02 0.10 19 1 -0.10 0.05 -0.11 -0.01 0.15 -0.11 -0.26 0.02 -0.10 20 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.0207 1084.0049 1114.5679 Red. masses -- 1.2492 2.4702 1.7506 Frc consts -- 0.8317 1.7102 1.2813 IR Inten -- 6.4651 35.3545 0.7827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.10 0.05 2 6 0.04 0.00 0.01 -0.03 0.00 -0.02 0.04 -0.01 -0.07 3 6 0.04 0.00 0.01 0.03 0.00 0.02 0.04 0.01 -0.07 4 6 -0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.10 0.05 5 1 0.05 0.02 0.03 0.01 0.01 -0.01 0.03 -0.44 -0.15 6 1 -0.12 0.03 -0.08 0.05 -0.02 0.04 0.26 -0.03 -0.24 7 1 -0.12 -0.03 -0.08 -0.05 -0.02 -0.04 0.26 0.03 -0.24 8 1 0.05 -0.02 0.03 -0.01 0.01 0.01 0.03 0.44 -0.14 9 6 -0.01 0.01 0.01 -0.04 0.00 -0.03 -0.04 0.11 0.03 10 1 0.03 -0.08 -0.01 -0.07 -0.02 0.08 -0.10 0.26 0.06 11 1 -0.04 0.06 0.03 0.10 0.04 -0.03 -0.11 0.16 0.05 12 6 -0.01 -0.01 0.01 0.04 0.00 0.03 -0.04 -0.11 0.03 13 1 0.03 0.08 -0.01 0.07 -0.02 -0.08 -0.10 -0.27 0.06 14 1 -0.03 -0.07 0.03 -0.10 0.04 0.03 -0.11 -0.16 0.05 15 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 16 6 0.03 0.07 -0.02 0.09 0.07 -0.11 0.00 0.00 0.00 17 6 0.03 -0.07 -0.02 -0.09 0.07 0.11 0.00 0.00 0.00 18 1 -0.31 0.56 0.21 0.54 -0.28 -0.18 0.00 0.02 0.01 19 1 -0.31 -0.56 0.21 -0.54 -0.28 0.19 0.00 -0.02 0.01 20 6 -0.03 -0.01 0.01 -0.11 -0.09 0.13 0.00 0.00 0.00 21 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 22 6 -0.03 0.01 0.01 0.11 -0.09 -0.13 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0706 1192.4090 1236.3365 Red. masses -- 1.1897 1.0423 1.1242 Frc consts -- 0.9877 0.8732 1.0125 IR Inten -- 1.0519 2.0901 19.0307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 -0.01 0.02 0.01 -0.01 0.02 0.00 2 6 0.03 -0.04 -0.06 0.00 0.00 -0.02 0.04 0.01 0.03 3 6 -0.03 -0.04 0.06 0.00 0.00 -0.02 0.04 -0.01 0.03 4 6 0.01 0.04 -0.03 -0.01 -0.02 0.01 -0.01 -0.02 0.00 5 1 -0.07 0.36 0.21 -0.08 0.40 0.23 -0.03 0.18 0.10 6 1 0.28 -0.05 -0.47 0.24 -0.02 -0.31 -0.02 0.03 -0.12 7 1 -0.28 -0.05 0.46 0.25 0.02 -0.32 -0.02 -0.03 -0.12 8 1 0.07 0.35 -0.21 -0.08 -0.41 0.23 -0.02 -0.18 0.10 9 6 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 -0.04 10 1 0.04 -0.11 -0.01 0.03 0.00 -0.03 -0.29 0.43 0.24 11 1 0.03 -0.05 -0.03 -0.15 0.27 0.12 0.18 -0.23 -0.14 12 6 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.04 13 1 -0.04 -0.11 0.01 0.03 0.00 -0.03 -0.29 -0.43 0.24 14 1 -0.03 -0.06 0.03 -0.15 -0.27 0.12 0.18 0.23 -0.14 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 18 1 -0.03 -0.01 -0.03 0.06 -0.02 0.01 -0.08 0.04 0.00 19 1 0.03 -0.01 0.03 0.06 0.03 0.01 -0.08 -0.04 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.9077 1291.2155 1318.8138 Red. masses -- 7.5841 1.0897 1.9930 Frc consts -- 7.1720 1.0704 2.0423 IR Inten -- 254.3249 1.4093 3.5756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.06 0.06 2 6 -0.01 0.01 0.03 -0.02 0.00 -0.02 0.07 0.02 -0.08 3 6 -0.01 -0.01 0.03 0.02 0.00 0.01 0.07 -0.02 -0.08 4 6 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.03 -0.06 0.06 5 1 -0.02 0.09 0.04 0.01 0.03 0.02 -0.05 0.15 0.12 6 1 0.03 0.01 -0.08 0.04 -0.01 -0.02 0.03 0.01 0.03 7 1 0.03 -0.01 -0.08 -0.03 -0.01 0.02 0.04 -0.01 0.03 8 1 -0.02 -0.09 0.04 -0.01 0.03 -0.01 -0.04 -0.15 0.12 9 6 0.00 -0.01 -0.02 0.03 0.00 0.04 -0.07 0.12 0.04 10 1 -0.11 0.17 0.09 -0.18 0.48 0.13 0.16 -0.30 -0.13 11 1 0.03 -0.02 -0.03 0.11 -0.43 -0.13 0.24 -0.41 -0.19 12 6 0.00 0.01 -0.02 -0.04 -0.01 -0.04 -0.06 -0.13 0.04 13 1 -0.11 -0.18 0.09 0.18 0.49 -0.12 0.15 0.28 -0.12 14 1 0.03 0.03 -0.03 -0.10 -0.42 0.12 0.24 0.43 -0.20 15 8 0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.14 -0.07 -0.10 0.00 0.00 0.01 -0.02 0.04 -0.01 17 6 0.14 0.07 -0.10 0.00 0.00 -0.01 -0.02 -0.04 -0.01 18 1 0.20 -0.24 -0.22 0.00 -0.05 -0.03 0.13 -0.06 -0.02 19 1 0.20 0.24 -0.22 0.01 -0.04 0.03 0.13 0.06 -0.02 20 6 -0.31 -0.18 0.28 0.00 0.00 0.00 -0.01 -0.01 0.02 21 8 0.03 0.08 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 22 6 -0.31 0.18 0.28 0.00 0.00 0.00 -0.01 0.01 0.02 23 8 0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 43 44 45 A A A Frequencies -- 1340.4018 1371.5937 1407.2506 Red. masses -- 1.8408 1.3197 1.5850 Frc consts -- 1.9487 1.4628 1.8494 IR Inten -- 0.5777 0.4887 2.6838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 -0.06 -0.01 2 6 -0.01 0.00 0.00 -0.02 0.01 0.03 0.07 0.04 -0.08 3 6 0.01 0.00 0.00 0.02 0.01 -0.03 -0.07 0.04 0.08 4 6 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 -0.06 0.01 5 1 0.01 -0.01 -0.01 0.04 -0.24 -0.13 -0.07 0.39 0.25 6 1 0.01 0.00 0.00 0.18 0.01 -0.27 -0.18 0.05 0.32 7 1 -0.01 0.00 0.00 -0.19 0.00 0.27 0.18 0.05 -0.31 8 1 -0.01 -0.01 0.01 -0.04 -0.24 0.13 0.06 0.39 -0.25 9 6 -0.01 0.01 0.01 0.05 -0.08 -0.04 0.07 -0.05 -0.06 10 1 -0.02 0.02 0.01 -0.15 0.29 0.11 -0.08 0.19 0.09 11 1 0.03 -0.08 -0.03 -0.19 0.35 0.15 -0.12 0.24 0.06 12 6 0.01 0.01 -0.01 -0.05 -0.08 0.04 -0.07 -0.05 0.06 13 1 0.02 0.01 -0.01 0.15 0.29 -0.11 0.08 0.19 -0.09 14 1 -0.03 -0.08 0.03 0.19 0.35 -0.15 0.12 0.23 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.12 -0.07 -0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 17 6 -0.12 -0.07 0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 18 1 -0.26 0.58 0.23 0.00 0.02 0.01 -0.02 0.03 0.01 19 1 0.26 0.58 -0.22 0.00 0.02 -0.01 0.02 0.03 -0.01 20 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.7757 1482.4294 1516.0706 Red. masses -- 3.0472 1.9538 1.1117 Frc consts -- 3.7062 2.5297 1.5055 IR Inten -- 26.3360 3.3180 3.4166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.04 0.02 0.09 -0.05 0.01 -0.01 -0.03 2 6 0.06 -0.06 -0.05 -0.08 0.01 0.13 0.00 0.01 0.02 3 6 0.06 0.06 -0.05 -0.08 -0.01 0.13 0.00 0.01 -0.02 4 6 -0.01 -0.07 0.04 0.02 -0.09 -0.05 -0.01 -0.01 0.03 5 1 -0.01 -0.09 -0.07 0.08 -0.21 -0.23 -0.01 0.07 0.02 6 1 -0.22 -0.03 0.14 0.27 0.01 -0.46 0.02 0.01 -0.03 7 1 -0.22 0.03 0.14 0.27 0.00 -0.46 -0.02 0.01 0.03 8 1 -0.01 0.10 -0.06 0.08 0.21 -0.23 0.01 0.07 -0.02 9 6 0.00 -0.07 0.00 0.01 0.04 -0.01 -0.03 -0.04 0.03 10 1 -0.14 0.24 0.06 0.08 -0.10 -0.05 0.07 0.24 -0.42 11 1 -0.09 0.22 0.12 0.12 -0.14 -0.10 0.44 0.22 0.07 12 6 0.00 0.07 0.00 0.01 -0.04 -0.02 0.03 -0.04 -0.03 13 1 -0.14 -0.24 0.06 0.08 0.10 -0.05 -0.07 0.23 0.42 14 1 -0.09 -0.22 0.11 0.12 0.14 -0.10 -0.44 0.22 -0.07 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 17 6 -0.05 -0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 18 1 0.35 -0.15 -0.18 0.06 -0.03 -0.07 -0.01 0.00 0.00 19 1 0.35 0.15 -0.18 0.06 0.03 -0.07 0.01 0.00 0.00 20 6 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.02 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 22 6 -0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 23 8 0.02 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.4751 1558.3167 1589.4886 Red. masses -- 1.3464 2.6294 3.3596 Frc consts -- 1.8704 3.7619 5.0010 IR Inten -- 7.8765 3.2488 9.4574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.03 -0.02 0.21 0.07 -0.08 0.11 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.08 -0.05 0.09 -0.08 -0.19 3 6 0.00 0.02 -0.02 0.03 0.08 -0.05 -0.09 -0.08 0.19 4 6 0.00 -0.08 0.03 -0.01 -0.21 0.07 0.08 0.11 -0.20 5 1 0.02 -0.08 -0.07 0.03 -0.21 -0.19 0.00 -0.44 -0.11 6 1 -0.01 -0.02 -0.03 0.01 -0.08 -0.08 -0.17 -0.09 0.23 7 1 -0.01 0.02 -0.03 0.01 0.08 -0.08 0.17 -0.09 -0.23 8 1 0.02 0.08 -0.07 0.03 0.21 -0.19 0.00 -0.44 0.11 9 6 -0.04 -0.04 0.03 0.03 -0.01 -0.02 0.01 0.00 -0.02 10 1 0.05 0.25 -0.40 -0.10 -0.10 0.35 0.04 0.08 -0.15 11 1 0.42 0.23 0.08 -0.41 -0.07 0.00 0.25 0.02 -0.04 12 6 -0.04 0.04 0.03 0.03 0.01 -0.02 -0.01 0.00 0.02 13 1 0.05 -0.25 -0.41 -0.10 0.10 0.35 -0.04 0.08 0.15 14 1 0.42 -0.23 0.08 -0.42 0.07 0.00 -0.25 0.02 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.05 0.00 0.00 -0.11 -0.01 0.01 0.00 0.00 17 6 0.00 0.05 0.00 0.00 0.11 -0.01 -0.01 0.00 0.00 18 1 -0.05 0.02 0.05 -0.04 0.03 0.10 -0.03 0.00 -0.02 19 1 -0.05 -0.02 0.05 -0.03 -0.03 0.10 0.03 0.00 0.02 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.8645 1913.3613 3034.4458 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8349 27.0304 5.8054 IR Inten -- 570.0475 271.4560 16.8367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.04 0.00 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 7 1 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 10 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.59 0.21 0.26 11 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.18 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 13 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.59 0.21 -0.25 14 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.06 0.18 15 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 16 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 17 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 18 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 19 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 20 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 21 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 22 6 0.25 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 23 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6011 3076.2482 3095.4804 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8476 6.1039 6.1968 IR Inten -- 35.8150 9.0355 30.9200 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 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 7 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 -0.03 0.00 -0.02 0.02 -0.06 -0.02 0.01 -0.06 10 1 0.57 0.20 0.25 0.16 0.06 0.05 0.23 0.09 0.08 11 1 -0.03 0.09 -0.25 0.05 -0.24 0.63 0.05 -0.24 0.61 12 6 -0.04 0.03 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 13 1 0.57 -0.20 0.24 -0.16 0.06 -0.06 0.23 -0.09 0.08 14 1 -0.03 -0.09 -0.25 -0.05 -0.24 -0.64 0.05 0.23 0.61 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 -- 3185.4282 3189.8699 3200.6307 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6063 1.0656 10.2760 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.04 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 -0.01 3 6 0.01 -0.04 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.04 5 1 -0.21 -0.23 0.34 -0.12 -0.14 0.20 0.25 0.27 -0.39 6 1 0.08 0.53 0.04 0.09 0.64 0.04 0.06 0.45 0.03 7 1 -0.08 0.52 -0.03 0.10 -0.64 0.04 -0.07 0.45 -0.03 8 1 0.21 -0.23 -0.34 -0.13 0.14 0.20 -0.25 0.26 0.40 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 19 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 -- 3212.0456 3250.8300 3265.2008 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7831 6.9031 IR Inten -- 5.6720 0.8505 0.6247 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 7 1 -0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 8 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 1 0.00 0.00 0.00 -0.26 -0.42 0.51 0.25 0.42 -0.50 19 1 0.00 0.00 0.00 0.25 -0.42 -0.50 0.25 -0.42 -0.51 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.330812128.827052790.67065 X 0.99985 0.00014 -0.01721 Y -0.00014 1.00000 0.00003 Z 0.01721 -0.00003 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22411 0.84776 0.64671 1 imaginary frequencies ignored. Zero-point vibrational energy 475880.5 (Joules/Mol) 113.73818 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.90 170.29 181.55 236.75 252.54 (Kelvin) 299.88 348.45 525.41 588.47 596.89 773.33 794.56 853.44 864.04 899.52 1032.71 1051.32 1074.63 1093.14 1171.40 1206.57 1218.88 1242.45 1286.03 1298.36 1317.11 1350.93 1415.04 1422.91 1473.92 1480.59 1515.03 1529.45 1559.64 1603.61 1707.93 1715.61 1778.81 1822.80 1857.77 1897.48 1928.54 1973.41 2024.72 2067.20 2132.88 2181.28 2209.20 2242.07 2286.92 2667.29 2752.90 4365.89 4389.13 4426.03 4453.70 4583.11 4589.51 4604.99 4621.41 4677.21 4697.89 Zero-point correction= 0.181253 (Hartree/Particle) Thermal correction to Energy= 0.191608 Thermal correction to Enthalpy= 0.192552 Thermal correction to Gibbs Free Energy= 0.145066 Sum of electronic and zero-point Energies= -612.502143 Sum of electronic and thermal Energies= -612.491788 Sum of electronic and thermal Enthalpies= -612.490844 Sum of electronic and thermal Free Energies= -612.538330 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.236 40.811 99.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.458 34.849 27.955 Vibration 1 0.597 1.974 4.467 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.003 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.375 Vibration 6 0.642 1.828 2.057 Vibration 7 0.658 1.776 1.787 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.188115D-66 -66.725578 -153.641320 Total V=0 0.441558D+17 16.644988 38.326501 Vib (Bot) 0.190125D-80 -80.720962 -185.866883 Vib (Bot) 1 0.345908D+01 0.538961 1.241004 Vib (Bot) 2 0.172730D+01 0.237368 0.546561 Vib (Bot) 3 0.161714D+01 0.208748 0.480660 Vib (Bot) 4 0.122688D+01 0.088802 0.204474 Vib (Bot) 5 0.114603D+01 0.059197 0.136306 Vib (Bot) 6 0.953534D+00 -0.020664 -0.047580 Vib (Bot) 7 0.808810D+00 -0.092153 -0.212191 Vib (Bot) 8 0.500180D+00 -0.300874 -0.692787 Vib (Bot) 9 0.432883D+00 -0.363629 -0.837287 Vib (Bot) 10 0.424905D+00 -0.371708 -0.855890 Vib (Bot) 11 0.295465D+00 -0.529493 -1.219203 Vib (Bot) 12 0.283558D+00 -0.547357 -1.260337 Vib (Bot) 13 0.253497D+00 -0.596028 -1.372405 Vib (Bot) 14 0.248505D+00 -0.604665 -1.392293 Vib (V=0) 0.446276D+03 2.649604 6.100938 Vib (V=0) 1 0.399503D+01 0.601520 1.385052 Vib (V=0) 2 0.229821D+01 0.361390 0.832132 Vib (V=0) 3 0.219267D+01 0.340974 0.785122 Vib (V=0) 4 0.182485D+01 0.261228 0.601499 Vib (V=0) 5 0.175036D+01 0.243126 0.559819 Vib (V=0) 6 0.157667D+01 0.197742 0.455317 Vib (V=0) 7 0.145088D+01 0.161632 0.372171 Vib (V=0) 8 0.120723D+01 0.081791 0.188332 Vib (V=0) 9 0.116135D+01 0.064964 0.149586 Vib (V=0) 10 0.115616D+01 0.063017 0.145103 Vib (V=0) 11 0.108078D+01 0.033735 0.077679 Vib (V=0) 12 0.107481D+01 0.031331 0.072143 Vib (V=0) 13 0.106059D+01 0.025547 0.058825 Vib (V=0) 14 0.105835D+01 0.024629 0.056711 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105942D+07 6.025068 13.873233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030914 -0.000004497 0.000020361 2 6 0.000024361 0.000001547 0.000007260 3 6 0.000026780 -0.000008667 0.000063538 4 6 -0.000006351 -0.000025012 0.000007772 5 1 -0.000004183 -0.000006512 0.000007327 6 1 0.000005628 0.000005723 0.000002460 7 1 -0.000007759 -0.000005672 -0.000006567 8 1 -0.000004685 -0.000005292 0.000008188 9 6 -0.000007135 0.000010551 -0.000015377 10 1 -0.000010826 -0.000009420 -0.000010791 11 1 0.000003648 0.000006270 -0.000015948 12 6 0.000014073 0.000008720 -0.000036112 13 1 0.000000280 0.000002443 -0.000006275 14 1 -0.000002796 0.000004164 -0.000010561 15 8 0.000003416 0.000004868 0.000003628 16 6 -0.000025268 0.000025547 -0.000039799 17 6 0.000008014 -0.000025396 -0.000014074 18 1 0.000022136 -0.000003477 -0.000011848 19 1 -0.000023224 -0.000006508 0.000023680 20 6 0.000006017 0.000014193 0.000013019 21 8 0.000008048 0.000003106 0.000014157 22 6 -0.000002879 0.000008660 0.000004543 23 8 0.000003618 0.000004664 -0.000008580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063538 RMS 0.000015848 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037387 RMS 0.000009455 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 --- -0.02049 0.00125 0.00253 0.00655 0.01000 Eigenvalues --- 0.01102 0.01200 0.01494 0.01518 0.01603 Eigenvalues --- 0.01728 0.01819 0.02319 0.02468 0.02767 Eigenvalues --- 0.02897 0.03338 0.03634 0.03699 0.03990 Eigenvalues --- 0.04109 0.04293 0.04407 0.04885 0.05090 Eigenvalues --- 0.05946 0.06659 0.07366 0.07551 0.08297 Eigenvalues --- 0.08933 0.10422 0.11459 0.11769 0.11954 Eigenvalues --- 0.13376 0.13865 0.17095 0.18264 0.22700 Eigenvalues --- 0.23118 0.24486 0.25383 0.25668 0.27603 Eigenvalues --- 0.27954 0.29147 0.32558 0.32845 0.33531 Eigenvalues --- 0.33789 0.33805 0.34106 0.35847 0.35970 Eigenvalues --- 0.36079 0.36177 0.37364 0.40785 0.41862 Eigenvalues --- 0.42919 0.90870 0.91772 Eigenvectors required to have negative eigenvalues: R10 R6 D79 R12 D33 1 -0.56239 -0.49792 0.18773 -0.14234 -0.14217 D76 D39 D74 D2 D34 1 -0.13716 0.13326 0.13286 0.13099 -0.12989 Angle between quadratic step and forces= 69.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224514 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62903 -0.00001 0.00000 0.00004 0.00004 2.62908 R2 2.65148 0.00002 0.00000 -0.00006 -0.00006 2.65142 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R5 2.86313 -0.00003 0.00000 -0.00003 -0.00003 2.86309 R6 4.28766 0.00000 0.00000 -0.00132 -0.00132 4.28634 R7 2.62902 -0.00001 0.00000 0.00006 0.00006 2.62908 R8 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.86303 -0.00001 0.00000 0.00004 0.00004 2.86307 R10 4.28685 0.00004 0.00000 -0.00012 -0.00012 4.28673 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 8.43786 0.00000 0.00000 0.00268 0.00267 8.44054 R13 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R14 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R15 2.94464 -0.00001 0.00000 -0.00001 -0.00001 2.94463 R16 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R17 2.06949 0.00000 0.00000 -0.00002 -0.00002 2.06947 R18 2.64580 0.00000 0.00000 -0.00007 -0.00007 2.64572 R19 2.64563 0.00000 0.00000 0.00005 0.00005 2.64568 R20 2.63415 0.00000 0.00000 0.00009 0.00009 2.63424 R21 2.04403 0.00000 0.00000 0.00001 0.00002 2.04405 R22 2.79573 0.00001 0.00000 0.00011 0.00011 2.79583 R23 2.04401 0.00002 0.00000 0.00005 0.00005 2.04405 R24 2.79591 0.00000 0.00000 -0.00004 -0.00004 2.79587 R25 2.27094 0.00000 0.00000 0.00001 0.00001 2.27094 R26 2.27095 0.00000 0.00000 -0.00001 -0.00001 2.27094 A1 2.06843 0.00000 0.00000 -0.00007 -0.00007 2.06835 A2 2.09592 0.00000 0.00000 0.00012 0.00012 2.09604 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 2.07642 0.00000 0.00000 -0.00006 -0.00006 2.07635 A5 2.08787 0.00000 0.00000 -0.00045 -0.00045 2.08743 A6 1.72656 0.00003 0.00000 0.00108 0.00108 1.72764 A7 2.03533 0.00000 0.00000 0.00013 0.00013 2.03546 A8 1.72162 0.00000 0.00000 -0.00002 -0.00001 1.72161 A9 1.64630 -0.00003 0.00000 -0.00021 -0.00021 1.64609 A10 2.07632 0.00000 0.00000 0.00004 0.00004 2.07636 A11 2.08719 0.00000 0.00000 0.00027 0.00027 2.08746 A12 1.72774 0.00002 0.00000 -0.00014 -0.00014 1.72759 A13 2.03559 0.00000 0.00000 -0.00012 -0.00012 2.03548 A14 1.72149 0.00000 0.00000 0.00013 0.00013 1.72162 A15 1.64641 -0.00003 0.00000 -0.00044 -0.00044 1.64598 A16 2.06833 0.00000 0.00000 0.00003 0.00003 2.06837 A17 2.09050 0.00000 0.00000 0.00004 0.00004 2.09054 A18 2.09612 0.00000 0.00000 -0.00009 -0.00009 2.09603 A19 0.68857 0.00000 0.00000 -0.00029 -0.00029 0.68829 A20 1.86721 0.00000 0.00000 0.00022 0.00022 1.86742 A21 1.92940 0.00000 0.00000 -0.00019 -0.00019 1.92921 A22 1.96823 0.00000 0.00000 0.00001 0.00001 1.96824 A23 1.84472 0.00000 0.00000 -0.00008 -0.00008 1.84464 A24 1.90771 0.00000 0.00000 0.00000 0.00000 1.90772 A25 1.94080 0.00000 0.00000 0.00003 0.00003 1.94083 A26 1.96830 0.00001 0.00000 -0.00004 -0.00004 1.96826 A27 1.86756 0.00000 0.00000 -0.00016 -0.00016 1.86740 A28 1.92910 -0.00001 0.00000 0.00013 0.00013 1.92922 A29 1.90774 -0.00001 0.00000 -0.00003 -0.00003 1.90772 A30 1.94082 0.00000 0.00000 -0.00001 -0.00001 1.94081 A31 1.84455 0.00000 0.00000 0.00011 0.00011 1.84466 A32 1.90736 0.00000 0.00000 0.00000 0.00000 1.90737 A33 1.87023 0.00000 0.00000 -0.00028 -0.00028 1.86995 A34 1.56715 0.00000 0.00000 -0.00062 -0.00062 1.56653 A35 1.70692 0.00001 0.00000 0.00125 0.00125 1.70817 A36 2.21069 0.00000 0.00000 0.00019 0.00019 2.21088 A37 1.87625 0.00000 0.00000 -0.00006 -0.00006 1.87618 A38 2.09496 0.00000 0.00000 -0.00023 -0.00023 2.09473 A39 1.86967 0.00000 0.00000 0.00034 0.00034 1.87001 A40 1.56607 -0.00001 0.00000 0.00045 0.00046 1.56652 A41 1.70902 0.00000 0.00000 -0.00079 -0.00079 1.70823 A42 2.21097 0.00001 0.00000 -0.00012 -0.00012 2.21084 A43 1.87615 0.00000 0.00000 0.00002 0.00002 1.87617 A44 2.09468 0.00000 0.00000 0.00005 0.00005 2.09473 A45 0.72454 -0.00001 0.00000 -0.00195 -0.00195 0.72259 A46 1.87508 0.00000 0.00000 0.00007 0.00007 1.87514 A47 2.12558 0.00000 0.00000 0.00001 0.00001 2.12559 A48 2.28250 0.00000 0.00000 -0.00008 -0.00008 2.28242 A49 1.87518 0.00000 0.00000 -0.00003 -0.00003 1.87515 A50 2.12561 0.00000 0.00000 0.00000 0.00000 2.12560 A51 2.28237 0.00000 0.00000 0.00003 0.00003 2.28240 D1 -2.96635 0.00000 0.00000 -0.00028 -0.00028 -2.96663 D2 0.61715 0.00000 0.00000 0.00064 0.00064 0.61779 D3 -1.13172 0.00001 0.00000 0.00035 0.00035 -1.13137 D4 -0.07859 0.00000 0.00000 -0.00009 -0.00009 -0.07868 D5 -2.77827 -0.00001 0.00000 0.00083 0.00083 -2.77744 D6 1.75604 0.00001 0.00000 0.00054 0.00054 1.75658 D7 -0.00064 0.00000 0.00000 0.00062 0.00062 -0.00002 D8 2.88826 0.00000 0.00000 0.00051 0.00051 2.88877 D9 -2.88920 0.00000 0.00000 0.00041 0.00041 -2.88879 D10 -0.00030 0.00000 0.00000 0.00030 0.00031 0.00000 D11 2.11374 0.00002 0.00000 -0.00109 -0.00109 2.11265 D12 -1.45670 0.00002 0.00000 -0.00213 -0.00213 -1.45883 D13 -0.58208 0.00000 0.00000 -0.00276 -0.00276 -0.58484 D14 1.51618 0.00000 0.00000 -0.00293 -0.00293 1.51325 D15 -2.76674 -0.00001 0.00000 -0.00282 -0.00282 -2.76956 D16 2.99131 0.00000 0.00000 -0.00182 -0.00182 2.98949 D17 -1.19361 0.00000 0.00000 -0.00199 -0.00199 -1.19560 D18 0.80665 -0.00001 0.00000 -0.00188 -0.00188 0.80477 D19 1.21257 0.00002 0.00000 -0.00172 -0.00172 1.21086 D20 -2.97235 0.00002 0.00000 -0.00188 -0.00188 -2.97424 D21 -0.97209 0.00001 0.00000 -0.00177 -0.00177 -0.97387 D22 0.98644 -0.00002 0.00000 -0.00327 -0.00328 0.98316 D23 -3.05262 -0.00001 0.00000 -0.00315 -0.00315 -3.05577 D24 -0.95312 -0.00002 0.00000 -0.00308 -0.00309 -0.95621 D25 3.10383 -0.00001 0.00000 -0.00305 -0.00305 3.10078 D26 -0.93523 -0.00001 0.00000 -0.00292 -0.00292 -0.93815 D27 1.16427 -0.00001 0.00000 -0.00286 -0.00286 1.16141 D28 -1.12385 -0.00002 0.00000 -0.00297 -0.00297 -1.12682 D29 1.12027 -0.00001 0.00000 -0.00284 -0.00284 1.11743 D30 -3.06342 -0.00002 0.00000 -0.00278 -0.00278 -3.06619 D31 2.96679 0.00000 0.00000 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 26 minutes 5.9 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 28 14:27:11 2013.