Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 568. 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: EM64W-G09RevD.01 13-Apr-2013 01-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHoo ton_Exo_QST3.chk Default route: MaxDisk=10GB ---------------------------------------------- # opt=(calcfc,qst3) freq am1 geom=connectivity ---------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=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; ---------------- JHooton_Exo_QST3 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.12284 3.62409 1.07473 C -3.29724 4.45847 0.42415 C -3.51098 4.76828 -0.97376 C -4.53893 4.22718 -1.64577 C -5.51358 3.29466 -1.0325 C -5.28859 2.96859 0.43679 H -3.97048 3.38076 2.13774 H -2.43873 4.93135 0.92345 H -2.80227 5.45829 -1.45497 H -4.71172 4.45511 -2.70907 H -5.50278 2.33842 -1.62598 H -6.54247 3.73351 -1.15716 H -5.16875 1.85534 0.55102 H -6.20936 3.24978 1.01977 C -2.92505 2.27934 -0.10386 C -2.82942 0.7908 0.02893 O -3.05724 0.21869 -1.23871 C -3.28828 1.27332 -2.14452 C -3.19811 2.56558 -1.39322 H -2.78368 2.94013 0.75211 O -2.60786 0.02621 0.94879 O -3.50836 0.96986 -3.30181 H -3.34283 3.52636 -1.88849 Add virtual bond connecting atoms H20 and C1 Dist= 2.91D+00. Add virtual bond connecting atoms H23 and C3 Dist= 2.93D+00. Add virtual bond connecting atoms H23 and C4 Dist= 2.66D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.12276 1.28951 -0.03301 C -2.34283 0.67227 -0.66032 C -2.34314 -0.67179 -0.66026 C -1.12324 -1.28945 -0.03304 C -1.0279 -0.76272 1.40578 C -1.02745 0.76266 1.40577 H -1.15009 2.40717 -0.04742 H -3.13318 1.31664 -1.05417 H -3.13373 -1.31585 -1.05413 H -1.15093 -2.40713 -0.04751 H -0.09213 -1.15385 1.88247 H -1.89617 -1.15136 1.99537 H -0.09136 1.15326 1.88229 H -1.89537 1.15179 1.99552 C 0.08788 0.7747 -0.82593 C 1.41131 1.14295 -0.19679 O 2.14627 -0.00014 0.13323 C 1.41122 -1.14312 -0.19698 C 0.08777 -0.77464 -0.82604 H 0.05656 1.18161 -1.86994 O 1.94981 2.20869 0.05298 O 1.94951 -2.20895 0.05286 H 0.05649 -1.18134 -1.87016 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20529 1.31265 0.01702 C -2.36151 0.67393 -0.65568 C -2.36117 -0.67235 -0.65711 C -1.2047 -1.31218 0.01435 C -1.01485 -0.76356 1.41448 C -1.01375 0.76146 1.41572 H -1.18167 2.4208 -0.02856 H -3.13233 1.30104 -1.11634 H -3.13202 -1.2986 -1.11897 H -1.1822 -2.4204 -0.03266 H -0.05026 -1.14985 1.83829 H -1.84129 -1.14543 2.069 H -0.0477 1.14561 1.83829 H -1.83818 1.14353 2.07264 C 0.15671 0.75679 -0.91227 C 1.42792 1.14255 -0.21385 O 2.14114 0.00003 0.17554 C 1.42771 -1.14244 -0.21354 C 0.15637 -0.75668 -0.91213 H 0.05821 1.22884 -1.9113 O 1.94484 2.21098 0.06953 O 1.9445 -2.21089 0.0699 H 0.05905 -1.22747 -1.91204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4823 1.342 1.5044 calculate D2E/DX2 analyti! ! R2 R(1,6) 1.5155 1.4818 1.5352 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.1093 1.1011 1.1181 calculate D2E/DX2 analyti! ! R4 R(1,15) 1.74 2.1522 1.536 calculate D2E/DX2 analyti! ! R5 R(1,20) 2.3069 1.5379 2.1856 calculate D2E/DX2 analyti! ! R6 R(2,3) 1.3463 1.4477 1.3441 calculate D2E/DX2 analyti! ! R7 R(2,8) 1.0953 1.1 1.0932 calculate D2E/DX2 analyti! ! R8 R(3,4) 1.4824 1.342 1.5043 calculate D2E/DX2 analyti! ! R9 R(3,9) 1.0953 1.1 1.0932 calculate D2E/DX2 analyti! ! R10 R(3,23) 2.7822 1.5516 2.7353 calculate D2E/DX2 analyti! ! R11 R(4,5) 1.5157 1.4818 1.5352 calculate D2E/DX2 analyti! ! R12 R(4,10) 1.1095 1.1011 1.1181 calculate D2E/DX2 analyti! ! R13 R(4,19) 1.7377 2.15 1.5364 calculate D2E/DX2 analyti! ! R14 R(4,23) 2.3055 1.4074 2.186 calculate D2E/DX2 analyti! ! R15 R(5,6) 1.525 1.5218 1.5254 calculate D2E/DX2 analyti! ! R16 R(5,11) 1.1222 1.1255 1.1207 calculate D2E/DX2 analyti! ! R17 R(5,12) 1.1213 1.1255 1.1192 calculate D2E/DX2 analyti! ! R18 R(6,13) 1.1222 1.1255 1.1207 calculate D2E/DX2 analyti! ! R19 R(6,14) 1.1213 1.1255 1.1192 calculate D2E/DX2 analyti! ! R20 R(15,16) 1.5009 1.4975 1.5109 calculate D2E/DX2 analyti! ! R21 R(15,19) 1.5135 1.3487 1.5493 calculate D2E/DX2 analyti! ! R22 R(15,20) 1.1093 1.0906 1.1209 calculate D2E/DX2 analyti! ! R23 R(16,17) 1.402 1.4093 1.3985 calculate D2E/DX2 analyti! ! R24 R(16,21) 1.2203 1.2165 1.2199 calculate D2E/DX2 analyti! ! R25 R(17,18) 1.402 1.4093 1.3985 calculate D2E/DX2 analyti! ! R26 R(18,19) 1.501 1.4975 1.511 calculate D2E/DX2 analyti! ! R27 R(18,22) 1.2202 1.2165 1.2199 calculate D2E/DX2 analyti! ! R28 R(19,23) 1.1095 1.0906 1.121 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 111.143 123.3892 107.4794 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 115.3656 121.351 112.6401 calculate D2E/DX2 analyti! ! A3 A(2,1,15) 103.3281 77.3283 106.6452 calculate D2E/DX2 analyti! ! A4 A(2,1,20) 91.8461 68.8471 93.8354 calculate D2E/DX2 analyti! ! A5 A(6,1,7) 113.4864 115.2599 110.8949 calculate D2E/DX2 analyti! ! A6 A(6,1,15) 106.1277 85.7376 108.654 calculate D2E/DX2 analyti! ! A7 A(6,1,20) 133.5516 113.453 137.499 calculate D2E/DX2 analyti! ! A8 A(7,1,15) 106.2904 108.2754 110.3427 calculate D2E/DX2 analyti! ! A9 A(7,1,20) 89.443 89.0691 92.9635 calculate D2E/DX2 analyti! ! A10 A(1,2,3) 115.5423 120.6853 114.2342 calculate D2E/DX2 analyti! ! A11 A(1,2,8) 119.5441 121.828 119.654 calculate D2E/DX2 analyti! ! A12 A(3,2,8) 124.9096 117.4867 126.1078 calculate D2E/DX2 analyti! ! A13 A(2,3,4) 115.5509 120.6853 114.2308 calculate D2E/DX2 analyti! ! A14 A(2,3,9) 124.8917 117.4866 126.1097 calculate D2E/DX2 analyti! ! A15 A(2,3,23) 101.5499 112.4567 100.7235 calculate D2E/DX2 analyti! ! A16 A(4,3,9) 119.5536 121.8281 119.6557 calculate D2E/DX2 analyti! ! A17 A(9,3,23) 107.9347 100.0423 111.4284 calculate D2E/DX2 analyti! ! A18 A(3,4,5) 111.0936 123.389 107.4731 calculate D2E/DX2 analyti! ! A19 A(3,4,10) 115.3255 121.3511 112.6404 calculate D2E/DX2 analyti! ! A20 A(3,4,19) 103.3898 77.0028 106.6428 calculate D2E/DX2 analyti! ! A21 A(5,4,10) 113.4624 115.2599 110.8943 calculate D2E/DX2 analyti! ! A22 A(5,4,19) 106.1825 82.8321 108.6532 calculate D2E/DX2 analyti! ! A23 A(5,4,23) 133.6218 108.4822 137.4923 calculate D2E/DX2 analyti! ! A24 A(10,4,19) 106.3109 111.7941 110.352 calculate D2E/DX2 analyti! ! A25 A(10,4,23) 89.4374 94.0083 92.9761 calculate D2E/DX2 analyti! ! A26 A(4,5,6) 111.2722 115.9256 110.0668 calculate D2E/DX2 analyti! ! A27 A(4,5,11) 109.3867 108.0678 109.3158 calculate D2E/DX2 analyti! ! A28 A(4,5,12) 108.8827 108.0638 109.0513 calculate D2E/DX2 analyti! ! A29 A(6,5,11) 110.078 109.0052 110.4124 calculate D2E/DX2 analyti! ! A30 A(6,5,12) 109.9152 109.0046 110.3341 calculate D2E/DX2 analyti! ! A31 A(11,5,12) 107.2094 106.3591 107.61 calculate D2E/DX2 analyti! ! A32 A(1,6,5) 111.2751 115.9256 110.0705 calculate D2E/DX2 analyti! ! A33 A(1,6,13) 109.3792 108.0658 109.3148 calculate D2E/DX2 analyti! ! A34 A(1,6,14) 108.8959 108.0656 109.0505 calculate D2E/DX2 analyti! ! A35 A(5,6,13) 110.0748 109.0064 110.4129 calculate D2E/DX2 analyti! ! A36 A(5,6,14) 109.9193 109.0034 110.3321 calculate D2E/DX2 analyti! ! A37 A(13,6,14) 107.1994 106.3592 107.6094 calculate D2E/DX2 analyti! ! A38 A(1,15,16) 109.4114 127.4492 113.1859 calculate D2E/DX2 analyti! ! A39 A(1,15,19) 108.6172 106.1549 109.5807 calculate D2E/DX2 analyti! ! A40 A(1,15,20) 105.9931 42.586 109.7004 calculate D2E/DX2 analyti! ! A41 A(16,15,19) 104.9026 107.9792 104.1122 calculate D2E/DX2 analyti! ! A42 A(16,15,20) 112.6381 121.6289 108.8936 calculate D2E/DX2 analyti! ! A43 A(19,15,20) 115.1885 130.392 111.2811 calculate D2E/DX2 analyti! ! A44 A(15,16,17) 110.5272 108.2666 111.0613 calculate D2E/DX2 analyti! ! A45 A(15,16,21) 133.7814 134.7039 133.2225 calculate D2E/DX2 analyti! ! A46 A(17,16,21) 115.6912 117.0295 115.7078 calculate D2E/DX2 analyti! ! A47 A(16,17,18) 109.1551 107.5085 109.6394 calculate D2E/DX2 analyti! ! A48 A(17,18,19) 110.5317 108.2666 111.0613 calculate D2E/DX2 analyti! ! A49 A(17,18,22) 115.6932 117.0295 115.708 calculate D2E/DX2 analyti! ! A50 A(19,18,22) 133.7749 134.7039 133.2226 calculate D2E/DX2 analyti! ! A51 A(4,19,15) 108.6569 113.74 109.5787 calculate D2E/DX2 analyti! ! A52 A(4,19,18) 109.4579 124.7803 113.1912 calculate D2E/DX2 analyti! ! A53 A(4,19,23) 106.0312 35.2175 109.7064 calculate D2E/DX2 analyti! ! A54 A(15,19,18) 104.8831 107.9792 104.1098 calculate D2E/DX2 analyti! ! A55 A(15,19,23) 115.1048 130.392 111.2771 calculate D2E/DX2 analyti! ! A56 A(18,19,23) 112.6245 121.6288 108.8899 calculate D2E/DX2 analyti! ! A57 A(1,20,15) 46.4739 108.7383 41.4272 calculate D2E/DX2 analyti! ! A58 A(3,23,19) 65.4886 116.8603 62.9277 calculate D2E/DX2 analyti! ! A59 A(4,23,19) 46.4189 118.24 41.4273 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) -51.9853 -0.0045 -57.5647 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) 128.7139 179.9983 121.7549 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) 177.0014 179.9927 179.9909 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) -2.2994 -0.0045 -0.6894 calculate D2E/DX2 analyti! ! D5 D(15,1,2,3) 61.4486 76.1425 58.8042 calculate D2E/DX2 analyti! ! D6 D(15,1,2,8) -117.8522 -103.8548 -121.8761 calculate D2E/DX2 analyti! ! D7 D(20,1,2,3) 86.7426 104.8332 85.1665 calculate D2E/DX2 analyti! ! D8 D(20,1,2,8) -92.5582 -75.1641 -95.5139 calculate D2E/DX2 analyti! ! D9 D(2,1,6,5) 49.6512 -0.0184 55.02 calculate D2E/DX2 analyti! ! D10 D(2,1,6,13) 171.4837 122.6287 176.4553 calculate D2E/DX2 analyti! ! D11 D(2,1,6,14) -71.6625 -122.6614 -66.1465 calculate D2E/DX2 analyti! ! D12 D(7,1,6,5) -178.3707 179.9843 178.5382 calculate D2E/DX2 analyti! ! D13 D(7,1,6,13) -56.5382 -57.3687 -60.0264 calculate D2E/DX2 analyti! ! D14 D(7,1,6,14) 60.3156 57.3413 57.3717 calculate D2E/DX2 analyti! ! D15 D(15,1,6,5) -62.01 -71.8037 -60.0211 calculate D2E/DX2 analyti! ! D16 D(15,1,6,13) 59.8225 50.8434 61.4142 calculate D2E/DX2 analyti! ! D17 D(15,1,6,14) 176.6763 165.5533 178.8124 calculate D2E/DX2 analyti! ! D18 D(20,1,6,5) -64.8879 -79.3476 -61.5599 calculate D2E/DX2 analyti! ! D19 D(20,1,6,13) 56.9446 43.2995 59.8754 calculate D2E/DX2 analyti! ! D20 D(20,1,6,14) 173.7984 158.0094 177.2736 calculate D2E/DX2 analyti! ! D21 D(2,1,15,16) -170.8051 167.129 -171.591 calculate D2E/DX2 analyti! ! D22 D(2,1,15,19) -56.8237 -64.0671 -55.8772 calculate D2E/DX2 analyti! ! D23 D(2,1,15,20) 67.4906 68.918 66.5708 calculate D2E/DX2 analyti! ! D24 D(6,1,15,16) -53.7807 -67.2527 -56.0085 calculate D2E/DX2 analyti! ! D25 D(6,1,15,19) 60.2007 61.5512 59.7053 calculate D2E/DX2 analyti! ! D26 D(6,1,15,20) -175.485 -165.4636 -177.8467 calculate D2E/DX2 analyti! ! D27 D(7,1,15,16) 67.3314 47.9629 65.7697 calculate D2E/DX2 analyti! ! D28 D(7,1,15,19) -178.6873 176.7668 -178.5165 calculate D2E/DX2 analyti! ! D29 D(7,1,15,20) -54.373 -50.2481 -56.0685 calculate D2E/DX2 analyti! ! D30 D(2,1,20,15) -115.9205 -102.5491 -118.2274 calculate D2E/DX2 analyti! ! D31 D(6,1,20,15) 5.9892 15.8334 3.0205 calculate D2E/DX2 analyti! ! D32 D(7,1,20,15) 128.7183 133.1021 128.831 calculate D2E/DX2 analyti! ! D33 D(1,2,3,4) 0.0055 0.0107 -0.0074 calculate D2E/DX2 analyti! ! D34 D(1,2,3,9) -179.2761 -179.9863 179.2742 calculate D2E/DX2 analyti! ! D35 D(1,2,3,23) -57.5608 -64.6624 -53.9707 calculate D2E/DX2 analyti! ! D36 D(8,2,3,4) 179.2638 -179.992 -179.2756 calculate D2E/DX2 analyti! ! D37 D(8,2,3,9) -0.0178 0.011 0.006 calculate D2E/DX2 analyti! ! D38 D(8,2,3,23) 121.6975 115.3349 126.7611 calculate D2E/DX2 analyti! ! D39 D(2,3,4,5) 52.0091 0.0081 57.5813 calculate D2E/DX2 analyti! ! D40 D(2,3,4,10) -177.0968 -179.9951 -179.9793 calculate D2E/DX2 analyti! ! D41 D(2,3,4,19) -61.4993 -72.2034 -58.7825 calculate D2E/DX2 analyti! ! D42 D(9,3,4,5) -128.6683 -179.995 -121.7508 calculate D2E/DX2 analyti! ! D43 D(9,3,4,10) 2.2258 0.0017 0.6885 calculate D2E/DX2 analyti! ! D44 D(9,3,4,19) 117.8233 107.7935 121.8853 calculate D2E/DX2 analyti! ! D45 D(2,3,23,19) 67.4264 6.4557 71.4659 calculate D2E/DX2 analyti! ! D46 D(9,3,23,19) -159.7447 131.9329 -152.589 calculate D2E/DX2 analyti! ! D47 D(3,4,5,6) -49.7954 -0.0304 -55.0411 calculate D2E/DX2 analyti! ! D48 D(3,4,5,11) -171.635 -122.6775 -176.4741 calculate D2E/DX2 analyti! ! D49 D(3,4,5,12) 71.5025 122.6127 66.126 calculate D2E/DX2 analyti! ! D50 D(10,4,5,6) 178.3512 179.9727 -178.5551 calculate D2E/DX2 analyti! ! D51 D(10,4,5,11) 56.5115 57.3256 60.0118 calculate D2E/DX2 analyti! ! D52 D(10,4,5,12) -60.3509 -57.3843 -57.3881 calculate D2E/DX2 analyti! ! D53 D(19,4,5,6) 61.944 69.2147 59.9936 calculate D2E/DX2 analyti! ! D54 D(19,4,5,11) -59.8956 -53.4324 -61.4394 calculate D2E/DX2 analyti! ! D55 D(19,4,5,12) -176.7581 -168.1422 -178.8393 calculate D2E/DX2 analyti! ! D56 D(23,4,5,6) 64.8447 76.1329 61.5281 calculate D2E/DX2 analyti! ! D57 D(23,4,5,11) -56.9949 -46.5142 -59.9049 calculate D2E/DX2 analyti! ! D58 D(23,4,5,12) -173.8574 -161.224 -177.3048 calculate D2E/DX2 analyti! ! D59 D(3,4,19,15) 56.736 59.1278 55.8713 calculate D2E/DX2 analyti! ! D60 D(3,4,19,18) 170.7401 -165.1472 171.5841 calculate D2E/DX2 analyti! ! D61 D(3,4,19,23) -67.5235 -68.0661 -66.5743 calculate D2E/DX2 analyti! ! D62 D(5,4,19,15) -60.2833 -67.6181 -59.7023 calculate D2E/DX2 analyti! ! D63 D(5,4,19,18) 53.7207 68.107 56.0104 calculate D2E/DX2 analyti! ! D64 D(5,4,19,23) 175.4571 165.1881 177.852 calculate D2E/DX2 analyti! ! D65 D(10,4,19,15) 178.5937 177.9943 178.515 calculate D2E/DX2 analyti! ! D66 D(10,4,19,18) -67.4023 -46.2806 -65.7723 calculate D2E/DX2 analyti! ! D67 D(10,4,19,23) 54.3341 50.8005 56.0693 calculate D2E/DX2 analyti! ! D68 D(5,4,23,19) -6.0316 -15.5122 -3.0126 calculate D2E/DX2 analyti! ! D69 D(10,4,23,19) -128.7605 -133.8361 -128.8338 calculate D2E/DX2 analyti! ! D70 D(4,5,6,1) 0.1032 0.0338 0.0115 calculate D2E/DX2 analyti! ! D71 D(4,5,6,13) -121.3244 -122.1162 -120.7664 calculate D2E/DX2 analyti! ! D72 D(4,5,6,14) 120.8171 122.1813 120.408 calculate D2E/DX2 analyti! ! D73 D(11,5,6,1) 121.5404 122.1856 120.7878 calculate D2E/DX2 analyti! ! D74 D(11,5,6,13) 0.1128 0.0355 0.0099 calculate D2E/DX2 analyti! ! D75 D(11,5,6,14) -117.7457 -115.667 -118.8157 calculate D2E/DX2 analyti! ! D76 D(12,5,6,1) -120.5896 -122.1121 -120.3849 calculate D2E/DX2 analyti! ! D77 D(12,5,6,13) 117.9829 115.7378 118.8373 calculate D2E/DX2 analyti! ! D78 D(12,5,6,14) 0.1244 0.0353 0.0117 calculate D2E/DX2 analyti! ! D79 D(1,15,16,17) 116.4673 128.1467 119.6872 calculate D2E/DX2 analyti! ! D80 D(1,15,16,21) -63.6622 -51.9553 -61.4428 calculate D2E/DX2 analyti! ! D81 D(19,15,16,17) 0.1051 0.0482 0.766 calculate D2E/DX2 analyti! ! D82 D(19,15,16,21) 179.9756 179.9462 179.636 calculate D2E/DX2 analyti! ! D83 D(20,15,16,17) -125.9214 -179.9845 -118.0236 calculate D2E/DX2 analyti! ! D84 D(20,15,16,21) 53.949 -0.0865 60.8464 calculate D2E/DX2 analyti! ! D85 D(1,15,19,4) 0.0606 3.4462 0.0017 calculate D2E/DX2 analyti! ! D86 D(1,15,19,18) -116.9096 -139.4817 -121.3555 calculate D2E/DX2 analyti! ! D87 D(1,15,19,23) 118.7514 40.5426 121.507 calculate D2E/DX2 analyti! ! D88 D(16,15,19,4) 116.9685 142.8715 121.3549 calculate D2E/DX2 analyti! ! D89 D(16,15,19,18) -0.0017 -0.0564 -0.0023 calculate D2E/DX2 analyti! ! D90 D(16,15,19,23) -124.3407 179.9679 -117.1398 calculate D2E/DX2 analyti! ! D91 D(20,15,19,4) -118.6067 -37.0919 -121.5 calculate D2E/DX2 analyti! ! D92 D(20,15,19,18) 124.4231 179.9802 117.1429 calculate D2E/DX2 analyti! ! D93 D(20,15,19,23) 0.0841 0.0044 0.0053 calculate D2E/DX2 analyti! ! D94 D(16,15,20,1) -119.6118 -112.6567 -124.3713 calculate D2E/DX2 analyti! ! D95 D(19,15,20,1) 120.1188 67.3024 121.4319 calculate D2E/DX2 analyti! ! D96 D(15,16,17,18) -0.1734 -0.0179 -1.287 calculate D2E/DX2 analyti! ! D97 D(21,16,17,18) 179.9304 -179.9365 179.6269 calculate D2E/DX2 analyti! ! D98 D(16,17,18,19) 0.1722 -0.0157 1.2854 calculate D2E/DX2 analyti! ! D99 D(16,17,18,22) -179.9431 -179.9018 -179.6129 calculate D2E/DX2 analyti! ! D100 D(17,18,19,4) -116.522 -137.7441 -119.6821 calculate D2E/DX2 analyti! ! D101 D(17,18,19,15) -0.1021 0.0469 -0.7621 calculate D2E/DX2 analyti! ! D102 D(17,18,19,23) 125.7972 -179.9748 118.02 calculate D2E/DX2 analyti! ! D103 D(22,18,19,4) 63.6219 42.1131 61.4286 calculate D2E/DX2 analyti! ! D104 D(22,18,19,15) -179.9582 179.9042 -179.6513 calculate D2E/DX2 analyti! ! D105 D(22,18,19,23) -54.0589 -0.1175 -60.8693 calculate D2E/DX2 analyti! ! D106 D(15,19,23,3) -88.3813 -12.0137 -88.5423 calculate D2E/DX2 analyti! ! D107 D(15,19,23,4) -120.1452 -73.2173 -121.4308 calculate D2E/DX2 analyti! ! D108 D(18,19,23,3) 151.4493 168.0134 157.268 calculate D2E/DX2 analyti! ! D109 D(18,19,23,4) 119.6854 106.8098 124.3795 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -1.205293 1.312651 0.017018 2 6 0 -2.361508 0.673927 -0.655684 3 6 0 -2.361174 -0.672353 -0.657112 4 6 0 -1.204703 -1.312177 0.014347 5 6 0 -1.014852 -0.763560 1.414477 6 6 0 -1.013745 0.761460 1.415723 7 1 0 -1.181666 2.420804 -0.028564 8 1 0 -3.132335 1.301037 -1.116342 9 1 0 -3.132020 -1.298602 -1.118971 10 1 0 -1.182196 -2.420404 -0.032655 11 1 0 -0.050264 -1.149846 1.838288 12 1 0 -1.841291 -1.145428 2.068999 13 1 0 -0.047700 1.145613 1.838291 14 1 0 -1.838178 1.143528 2.072639 15 6 0 0.156707 0.756785 -0.912265 16 6 0 1.427920 1.142553 -0.213848 17 8 0 2.141136 0.000033 0.175536 18 6 0 1.427710 -1.142440 -0.213535 19 6 0 0.156374 -0.756681 -0.912131 20 1 0 0.058205 1.228844 -1.911295 21 8 0 1.944837 2.210977 0.069532 22 8 0 1.944499 -2.210894 0.069897 23 1 0 0.059051 -1.227471 -1.912041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482339 0.000000 3 C 2.393899 1.346281 0.000000 4 C 2.624829 2.394107 1.482450 0.000000 5 C 2.509943 2.857520 2.472323 1.515714 0.000000 6 C 1.515545 2.472823 2.857976 2.510038 1.525021 7 H 1.109342 2.199292 3.369560 3.733299 3.500053 8 H 2.235650 1.095284 2.167914 3.438475 3.892472 9 H 3.438225 2.167762 1.095311 2.235877 3.344702 10 H 3.733457 3.369544 2.199004 1.109452 2.206202 11 H 3.273379 3.858483 3.434432 2.164680 1.122169 12 H 3.264548 3.317315 2.815273 2.157462 1.121260 13 H 2.164477 3.434546 3.858004 3.272027 2.181729 14 H 2.157481 2.817472 3.320013 3.266243 2.178997 15 C 1.739999 2.532609 2.906418 2.644362 3.016244 16 C 2.648781 3.843773 4.224642 3.606727 3.500263 17 O 3.598150 4.628052 4.627764 3.597571 3.475386 18 C 3.607400 4.225264 3.843616 2.647704 2.959744 19 C 2.645674 2.907255 2.531836 1.737662 2.604788 20 H 2.306912 2.781996 3.322788 3.429260 4.022671 21 O 3.276136 4.629586 5.232909 4.726020 4.406417 22 O 4.726453 5.233580 4.629738 3.275401 3.558150 23 H 3.431043 3.324583 2.782174 2.305476 3.526217 6 7 8 9 10 6 C 0.000000 7 H 2.206260 0.000000 8 H 3.345283 2.498449 0.000000 9 H 3.893022 4.338992 2.599640 0.000000 10 H 3.500062 4.841210 4.338956 2.498066 0.000000 11 H 2.181730 4.185063 4.922990 4.273725 2.529034 12 H 2.178950 4.189616 4.218813 3.442760 2.544979 13 H 1.122221 2.529257 4.274223 4.922663 4.183778 14 H 1.121251 2.545093 3.445178 4.221895 4.190965 15 C 2.605668 2.311088 3.340008 3.883693 3.558217 16 C 2.960146 2.911734 4.651402 5.250861 4.420430 17 O 3.474350 4.116164 5.583105 5.582864 4.116600 18 C 3.498574 4.420381 5.251633 4.651380 2.911618 19 C 3.015433 3.559136 3.884780 3.339161 2.309377 20 H 3.526553 2.550044 3.288876 4.146480 4.287761 21 O 3.559008 3.135071 5.292633 6.285234 5.589138 22 O 4.404242 5.588849 6.286101 5.293083 3.135384 23 H 4.022530 4.289146 4.148667 3.288914 2.548701 11 12 13 14 15 11 H 0.000000 12 H 1.805831 0.000000 13 H 2.295460 2.918744 0.000000 14 H 2.917383 2.288961 1.805750 0.000000 15 C 3.353151 4.061816 2.785413 3.610926 0.000000 16 C 3.413412 4.597172 2.527595 3.986906 1.500862 17 O 2.981476 4.555986 2.977937 4.554286 2.386198 18 C 2.528723 3.987021 3.409107 4.595461 2.389713 19 C 2.786051 3.609560 3.350401 4.061759 1.513466 20 H 4.441768 5.008792 3.752005 4.413080 1.109326 21 O 4.289995 5.440412 2.869445 4.411699 2.505196 22 O 2.869165 4.411783 4.285115 5.437993 3.601106 23 H 3.752725 4.412110 4.439360 5.009869 2.224042 16 17 18 19 20 16 C 0.000000 17 O 1.402016 0.000000 18 C 2.284993 1.401998 0.000000 19 C 2.389878 2.386402 1.501047 0.000000 20 H 2.182863 3.194283 3.221944 2.224921 0.000000 21 O 1.220261 2.222171 3.404843 3.601285 2.906483 22 O 3.404845 2.222166 1.220245 2.505295 4.394886 23 H 3.220974 3.193716 2.182975 1.109475 2.456315 21 22 23 21 O 0.000000 22 O 4.421871 0.000000 23 H 4.393830 2.906908 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 -1.205293 1.312651 0.017018 2 6 0 -2.361508 0.673927 -0.655684 3 6 0 -2.361174 -0.672353 -0.657112 4 6 0 -1.204703 -1.312177 0.014347 5 6 0 -1.014852 -0.763560 1.414477 6 6 0 -1.013745 0.761460 1.415723 7 1 0 -1.181666 2.420804 -0.028564 8 1 0 -3.132335 1.301037 -1.116342 9 1 0 -3.132020 -1.298602 -1.118971 10 1 0 -1.182196 -2.420404 -0.032655 11 1 0 -0.050264 -1.149846 1.838288 12 1 0 -1.841291 -1.145428 2.068999 13 1 0 -0.047700 1.145613 1.838291 14 1 0 -1.838178 1.143528 2.072639 15 6 0 0.156707 0.756785 -0.912265 16 6 0 1.427920 1.142553 -0.213848 17 8 0 2.141136 0.000033 0.175536 18 6 0 1.427710 -1.142440 -0.213535 19 6 0 0.156374 -0.756681 -0.912131 20 1 0 0.058205 1.228844 -1.911295 21 8 0 1.944837 2.210977 0.069532 22 8 0 1.944499 -2.210894 0.069897 23 1 0 0.059051 -1.227471 -1.912041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2742567 0.8847308 0.6676578 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6907669611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.128686823317 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.55D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.77D-05 Max=5.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.44D-08 Max=6.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.10D-08 Max=9.24D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.95D-09 Max=1.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56928 -1.46832 -1.44932 -1.37062 -1.21591 Alpha occ. eigenvalues -- -1.18530 -1.18349 -0.97522 -0.88946 -0.86918 Alpha occ. eigenvalues -- -0.84129 -0.79750 -0.68294 -0.66841 -0.66246 Alpha occ. eigenvalues -- -0.65951 -0.63094 -0.59387 -0.58454 -0.56288 Alpha occ. eigenvalues -- -0.55336 -0.54512 -0.53781 -0.52084 -0.51442 Alpha occ. eigenvalues -- -0.49616 -0.48020 -0.45730 -0.44771 -0.44485 Alpha occ. eigenvalues -- -0.43242 -0.42737 -0.40712 -0.38492 Alpha virt. eigenvalues -- -0.00043 0.02105 0.02940 0.06090 0.07145 Alpha virt. eigenvalues -- 0.08328 0.09958 0.10230 0.10796 0.11568 Alpha virt. eigenvalues -- 0.12223 0.12429 0.12950 0.13040 0.13517 Alpha virt. eigenvalues -- 0.13888 0.14571 0.15057 0.15598 0.15818 Alpha virt. eigenvalues -- 0.16018 0.16413 0.16659 0.17932 0.19047 Alpha virt. eigenvalues -- 0.19255 0.22278 0.22695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.043905 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.161120 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.161053 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.044122 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163974 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164005 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875831 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856362 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856383 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.875896 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.899040 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901182 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.899060 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.901145 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.167524 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.691377 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.255397 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.691394 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.166861 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.853286 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258868 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.258830 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853386 Mulliken charges: 1 1 C -0.043905 2 C -0.161120 3 C -0.161053 4 C -0.044122 5 C -0.163974 6 C -0.164005 7 H 0.124169 8 H 0.143638 9 H 0.143617 10 H 0.124104 11 H 0.100960 12 H 0.098818 13 H 0.100940 14 H 0.098855 15 C -0.167524 16 C 0.308623 17 O -0.255397 18 C 0.308606 19 C -0.166861 20 H 0.146714 21 O -0.258868 22 O -0.258830 23 H 0.146614 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080264 2 C -0.017482 3 C -0.017436 4 C 0.079982 5 C 0.035804 6 C 0.035790 15 C -0.020809 16 C 0.308623 17 O -0.255397 18 C 0.308606 19 C -0.020247 21 O -0.258868 22 O -0.258830 APT charges: 1 1 C -0.043905 2 C -0.161120 3 C -0.161053 4 C -0.044122 5 C -0.163974 6 C -0.164005 7 H 0.124169 8 H 0.143638 9 H 0.143617 10 H 0.124104 11 H 0.100960 12 H 0.098818 13 H 0.100940 14 H 0.098855 15 C -0.167524 16 C 0.308623 17 O -0.255397 18 C 0.308606 19 C -0.166861 20 H 0.146714 21 O -0.258868 22 O -0.258830 23 H 0.146614 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.080264 2 C -0.017482 3 C -0.017436 4 C 0.079982 5 C 0.035804 6 C 0.035790 15 C -0.020809 16 C 0.308623 17 O -0.255397 18 C 0.308606 19 C -0.020247 21 O -0.258868 22 O -0.258830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2262 Y= 0.0006 Z= -1.6857 Tot= 5.4913 N-N= 4.726907669611D+02 E-N=-8.473600437105D+02 KE=-4.725878835331D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.656 -0.010 95.040 6.143 0.028 41.695 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 0.049256514 -0.020069058 -0.033587787 2 6 0.000106129 0.000032077 0.000005491 3 6 -0.000004138 -0.000012085 -0.000056289 4 6 0.049165726 0.020011675 -0.033424818 5 6 0.000009581 -0.000034583 0.000009191 6 6 0.000016023 0.000031738 0.000013123 7 1 0.000011333 0.000000607 -0.000033566 8 1 -0.000013252 -0.000001130 0.000013727 9 1 0.000017980 -0.000012181 0.000019928 10 1 0.000008984 -0.000001372 -0.000010055 11 1 -0.000010806 0.000004009 -0.000003644 12 1 -0.000009255 0.000004689 -0.000008882 13 1 -0.000025548 -0.000008339 -0.000004425 14 1 -0.000025516 -0.000009588 -0.000014513 15 6 -0.049193010 0.020221389 0.033659646 16 6 -0.000020777 -0.000020192 0.000024411 17 8 0.000010031 -0.000017136 0.000016232 18 6 -0.000037633 0.000025215 0.000009568 19 6 -0.049106914 -0.020064600 0.033402632 20 1 -0.000103789 -0.000092762 -0.000026113 21 8 0.000009521 0.000003585 -0.000009613 22 8 0.000013516 -0.000019401 -0.000002196 23 1 -0.000074698 0.000027440 0.000007952 ------------------------------------------------------------------- Cartesian Forces: Max 0.049256514 RMS 0.015124489 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039629974 RMS 0.004991010 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 --- 0.00154 0.00319 0.00784 0.00832 0.01038 Eigenvalues --- 0.01138 0.01201 0.01332 0.01421 0.01612 Eigenvalues --- 0.01771 0.02154 0.02276 0.02856 0.03011 Eigenvalues --- 0.03045 0.03249 0.03260 0.03343 0.03470 Eigenvalues --- 0.03661 0.03828 0.04234 0.04640 0.05032 Eigenvalues --- 0.05488 0.06181 0.06500 0.07015 0.07115 Eigenvalues --- 0.07246 0.08505 0.09859 0.10267 0.10707 Eigenvalues --- 0.12219 0.14099 0.14867 0.16499 0.21238 Eigenvalues --- 0.25610 0.26258 0.28877 0.30377 0.31852 Eigenvalues --- 0.32003 0.32144 0.32228 0.33982 0.34440 Eigenvalues --- 0.35270 0.35946 0.37272 0.37405 0.37832 Eigenvalues --- 0.38983 0.40825 0.40936 0.48798 0.57243 Eigenvalues --- 0.68011 1.18452 1.192791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D78 D77 D75 D74 D76 1 0.19989 0.19383 0.19335 0.18729 0.18208 D72 D71 D73 D70 D93 1 0.18168 0.17562 0.17554 0.16387 0.14967 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04954 -0.04954 -0.04957 0.01201 2 R2 0.03847 -0.03847 -0.00001 0.00319 3 R3 0.01667 -0.01667 -0.00280 0.00784 4 R4 -0.39611 0.39611 -0.00232 0.00832 5 R5 -0.19823 0.19823 -0.00225 0.01038 6 R6 -0.00448 0.00448 -0.00073 0.01138 7 R7 -0.00416 0.00416 0.00017 0.00154 8 R8 0.04252 -0.04252 -0.00436 0.01332 9 R9 -0.00421 0.00421 -0.00250 0.01421 10 R10 -0.03774 0.03774 -0.00139 0.01612 11 R11 0.03706 -0.03706 -0.00362 0.01771 12 R12 0.01651 -0.01651 -0.00270 0.02154 13 R13 -0.39251 0.39251 -0.00355 0.02276 14 R14 -0.19061 0.19061 -0.00023 0.02856 15 R15 0.00067 -0.00067 -0.00340 0.03011 16 R16 -0.00294 0.00294 -0.00072 0.03045 17 R17 -0.00407 0.00407 -0.00236 0.03249 18 R18 -0.00303 0.00303 0.00140 0.03260 19 R19 -0.00407 0.00407 0.00044 0.03343 20 R20 0.01834 -0.01834 -0.00106 0.03470 21 R21 0.06765 -0.06765 0.00591 0.03661 22 R22 0.02544 -0.02544 0.00249 0.03828 23 R23 -0.00502 0.00502 -0.00199 0.04234 24 R24 -0.00052 0.00052 -0.00075 0.04640 25 R25 -0.00498 0.00498 -0.00223 0.05032 26 R26 0.01807 -0.01807 -0.00260 0.05488 27 R27 -0.00049 0.00049 -0.00317 0.06181 28 R28 0.02638 -0.02638 0.00104 0.06500 29 A1 -0.06990 0.06990 -0.00244 0.07015 30 A2 -0.04313 0.04313 -0.00051 0.07115 31 A3 0.06429 -0.06429 0.00170 0.07246 32 A4 0.04486 -0.04486 -0.01546 0.08505 33 A5 -0.04125 0.04125 -0.00368 0.09859 34 A6 0.05369 -0.05369 -0.00154 0.10267 35 A7 0.07226 -0.07226 -0.00113 0.10707 36 A8 0.06693 -0.06693 -0.00321 0.12219 37 A9 0.06153 -0.06153 -0.00252 0.14099 38 A10 -0.02698 0.02698 0.00008 0.14867 39 A11 0.00246 -0.00246 0.00486 0.16499 40 A12 0.02480 -0.02480 -0.00201 0.21238 41 A13 -0.02211 0.02211 -0.00092 0.25610 42 A14 0.02610 -0.02610 0.00769 0.26258 43 A15 -0.01866 0.01866 -0.00697 0.28877 44 A16 -0.00374 0.00374 -0.00069 0.30377 45 A17 0.06687 -0.06687 -0.00027 0.31852 46 A18 -0.06882 0.06882 -0.00009 0.32003 47 A19 -0.04356 0.04356 -0.00037 0.32144 48 A20 0.06303 -0.06303 -0.00039 0.32228 49 A21 -0.04089 0.04089 -0.00025 0.33982 50 A22 0.05469 -0.05469 -0.00052 0.34440 51 A23 0.07229 -0.07229 0.00064 0.35270 52 A24 0.06558 -0.06558 -0.00039 0.35946 53 A25 0.06138 -0.06138 0.00130 0.37272 54 A26 -0.02251 0.02251 0.00113 0.37405 55 A27 -0.00048 0.00048 -0.00105 0.37832 56 A28 0.00293 -0.00293 0.00091 0.38983 57 A29 0.00624 -0.00624 -0.00071 0.40825 58 A30 0.00764 -0.00764 0.00002 0.40936 59 A31 0.00725 -0.00725 -0.00326 0.48798 60 A32 -0.02130 0.02130 0.00022 0.57243 61 A33 -0.00121 0.00121 -0.00143 0.68011 62 A34 0.00284 -0.00284 0.00000 1.18452 63 A35 0.00595 -0.00595 0.00015 1.19279 64 A36 0.00716 -0.00716 0.000001000.00000 65 A37 0.00761 -0.00761 0.000001000.00000 66 A38 0.05740 -0.05740 0.000001000.00000 67 A39 0.01607 -0.01607 0.000001000.00000 68 A40 0.08914 -0.08914 0.000001000.00000 69 A41 -0.01299 0.01299 0.000001000.00000 70 A42 -0.06375 0.06375 0.000001000.00000 71 A43 -0.07876 0.07876 0.000001000.00000 72 A44 0.00810 -0.00810 0.000001000.00000 73 A45 -0.00895 0.00895 0.000001000.00000 74 A46 0.00082 -0.00082 0.000001000.00000 75 A47 0.00953 -0.00953 0.000001000.00000 76 A48 0.00803 -0.00803 0.000001000.00000 77 A49 0.00078 -0.00078 0.000001000.00000 78 A50 -0.00885 0.00885 0.000001000.00000 79 A51 0.01460 -0.01460 0.000001000.00000 80 A52 0.05436 -0.05436 0.000001000.00000 81 A53 0.09165 -0.09165 0.000001000.00000 82 A54 -0.01273 0.01273 0.000001000.00000 83 A55 -0.07715 0.07715 0.000001000.00000 84 A56 -0.06429 0.06429 0.000001000.00000 85 A57 -0.10585 0.10585 0.000001000.00000 86 A58 -0.06582 0.06582 0.000001000.00000 87 A59 -0.10730 0.10730 0.000001000.00000 88 D1 -0.11378 0.11378 0.000001000.00000 89 D2 -0.13811 0.13811 0.000001000.00000 90 D3 0.05304 -0.05304 0.000001000.00000 91 D4 0.02871 -0.02871 0.000001000.00000 92 D5 -0.04791 0.04791 0.000001000.00000 93 D6 -0.07224 0.07224 0.000001000.00000 94 D7 -0.03489 0.03489 0.000001000.00000 95 D8 -0.05922 0.05922 0.000001000.00000 96 D9 0.11099 -0.11099 0.000001000.00000 97 D10 0.10369 -0.10369 0.000001000.00000 98 D11 0.11374 -0.11374 0.000001000.00000 99 D12 -0.05307 0.05307 0.000001000.00000 100 D13 -0.06037 0.06037 0.000001000.00000 101 D14 -0.05031 0.05031 0.000001000.00000 102 D15 0.03985 -0.03985 0.000001000.00000 103 D16 0.03255 -0.03255 0.000001000.00000 104 D17 0.04260 -0.04260 0.000001000.00000 105 D18 0.06139 -0.06139 0.000001000.00000 106 D19 0.05409 -0.05409 0.000001000.00000 107 D20 0.06414 -0.06414 0.000001000.00000 108 D21 -0.00607 0.00607 0.000001000.00000 109 D22 0.01733 -0.01733 0.000001000.00000 110 D23 -0.01433 0.01433 0.000001000.00000 111 D24 -0.03353 0.03353 0.000001000.00000 112 D25 -0.01014 0.01014 0.000001000.00000 113 D26 -0.04179 0.04179 0.000001000.00000 114 D27 -0.01935 0.01935 0.000001000.00000 115 D28 0.00404 -0.00404 0.000001000.00000 116 D29 -0.02761 0.02761 0.000001000.00000 117 D30 -0.04058 0.04058 0.000001000.00000 118 D31 -0.04995 0.04995 0.000001000.00000 119 D32 0.00046 -0.00046 0.000001000.00000 120 D33 -0.00156 0.00156 0.000001000.00000 121 D34 -0.02536 0.02536 0.000001000.00000 122 D35 0.06758 -0.06758 0.000001000.00000 123 D36 0.02405 -0.02405 0.000001000.00000 124 D37 0.00025 -0.00025 0.000001000.00000 125 D38 0.09318 -0.09318 0.000001000.00000 126 D39 0.11619 -0.11619 0.000001000.00000 127 D40 -0.04881 0.04881 0.000001000.00000 128 D41 0.04945 -0.04945 0.000001000.00000 129 D42 0.13887 -0.13887 0.000001000.00000 130 D43 -0.02613 0.02613 0.000001000.00000 131 D44 0.07213 -0.07213 0.000001000.00000 132 D45 0.08431 -0.08431 0.000001000.00000 133 D46 0.14255 -0.14255 0.000001000.00000 134 D47 -0.10862 0.10862 0.000001000.00000 135 D48 -0.10139 0.10139 0.000001000.00000 136 D49 -0.11148 0.11148 0.000001000.00000 137 D50 0.05409 -0.05409 0.000001000.00000 138 D51 0.06133 -0.06133 0.000001000.00000 139 D52 0.05124 -0.05124 0.000001000.00000 140 D53 -0.03799 0.03799 0.000001000.00000 141 D54 -0.03076 0.03076 0.000001000.00000 142 D55 -0.04085 0.04085 0.000001000.00000 143 D56 -0.06066 0.06066 0.000001000.00000 144 D57 -0.05343 0.05343 0.000001000.00000 145 D58 -0.06352 0.06352 0.000001000.00000 146 D59 -0.01186 0.01186 0.000001000.00000 147 D60 0.00955 -0.00955 0.000001000.00000 148 D61 0.01715 -0.01715 0.000001000.00000 149 D62 0.01440 -0.01440 0.000001000.00000 150 D63 0.03580 -0.03580 0.000001000.00000 151 D64 0.04341 -0.04341 0.000001000.00000 152 D65 -0.00016 0.00016 0.000001000.00000 153 D66 0.02125 -0.02125 0.000001000.00000 154 D67 0.02885 -0.02885 0.000001000.00000 155 D68 0.05212 -0.05212 0.000001000.00000 156 D69 0.00114 -0.00114 0.000001000.00000 157 D70 -0.00215 0.00215 0.000001000.00000 158 D71 0.00953 -0.00953 0.000001000.00000 159 D72 -0.00771 0.00771 0.000001000.00000 160 D73 -0.01351 0.01351 0.000001000.00000 161 D74 -0.00183 0.00183 0.000001000.00000 162 D75 -0.01906 0.01906 0.000001000.00000 163 D76 0.00375 -0.00375 0.000001000.00000 164 D77 0.01542 -0.01542 0.000001000.00000 165 D78 -0.00181 0.00181 0.000001000.00000 166 D79 0.04954 -0.04954 0.000001000.00000 167 D80 0.03231 -0.03231 0.000001000.00000 168 D81 0.01064 -0.01064 0.000001000.00000 169 D82 -0.00659 0.00659 0.000001000.00000 170 D83 0.15898 -0.15898 0.000001000.00000 171 D84 0.14174 -0.14174 0.000001000.00000 172 D85 -0.00361 0.00361 0.000001000.00000 173 D86 -0.06674 0.06674 0.000001000.00000 174 D87 0.07445 -0.07445 0.000001000.00000 175 D88 0.06357 -0.06357 0.000001000.00000 176 D89 0.00044 -0.00044 0.000001000.00000 177 D90 0.14163 -0.14163 0.000001000.00000 178 D91 -0.07858 0.07858 0.000001000.00000 179 D92 -0.14170 0.14170 0.000001000.00000 180 D93 -0.00051 0.00051 0.000001000.00000 181 D94 -0.09134 0.09134 0.000001000.00000 182 D95 0.03595 -0.03595 0.000001000.00000 183 D96 -0.01826 0.01826 0.000001000.00000 184 D97 -0.00443 0.00443 0.000001000.00000 185 D98 0.01856 -0.01856 0.000001000.00000 186 D99 0.00427 -0.00427 0.000001000.00000 187 D100 -0.04733 0.04733 0.000001000.00000 188 D101 -0.01140 0.01140 0.000001000.00000 189 D102 -0.15757 0.15757 0.000001000.00000 190 D103 -0.02952 0.02952 0.000001000.00000 191 D104 0.00641 -0.00641 0.000001000.00000 192 D105 -0.13976 0.13976 0.000001000.00000 193 D106 -0.01797 0.01797 0.000001000.00000 194 D107 -0.03671 0.03671 0.000001000.00000 195 D108 0.10768 -0.10768 0.000001000.00000 196 D109 0.08895 -0.08895 0.000001000.00000 RFO step: Lambda0=5.593655206D-02 Lambda=-8.79827377D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.02930387 RMS(Int)= 0.00118656 Iteration 2 RMS(Cart)= 0.00106972 RMS(Int)= 0.00065142 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00065142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80122 -0.00032 0.00000 -0.02339 -0.02350 2.77772 R2 2.86397 -0.00213 0.00000 -0.01794 -0.01771 2.84626 R3 2.09635 0.00000 0.00000 -0.00606 -0.00606 2.09029 R4 3.28812 -0.03963 0.00000 0.13464 0.13435 3.42248 R5 4.35943 -0.01944 0.00000 0.04751 0.04753 4.40696 R6 2.54410 -0.00199 0.00000 0.00071 0.00063 2.54473 R7 2.06979 0.00000 0.00000 0.00195 0.00195 2.07174 R8 2.80142 0.00335 0.00000 -0.01985 -0.02043 2.78100 R9 2.06984 -0.00001 0.00000 0.00184 0.00184 2.07167 R10 5.25755 -0.00963 0.00000 -0.01471 -0.01382 5.24373 R11 2.86428 -0.00099 0.00000 -0.01702 -0.01679 2.84750 R12 2.09656 0.00000 0.00000 -0.00631 -0.00631 2.09025 R13 3.28370 -0.03805 0.00000 0.13970 0.13914 3.42284 R14 4.35672 -0.01641 0.00000 0.04398 0.04343 4.40015 R15 2.88187 -0.00426 0.00000 -0.00155 -0.00091 2.88096 R16 2.12059 -0.00001 0.00000 0.00238 0.00238 2.12297 R17 2.11887 0.00000 0.00000 0.00142 0.00142 2.12029 R18 2.12069 -0.00003 0.00000 0.00243 0.00243 2.12312 R19 2.11886 0.00001 0.00000 0.00136 0.00136 2.12022 R20 2.83622 -0.00024 0.00000 -0.00548 -0.00532 2.83090 R21 2.86004 0.00481 0.00000 -0.02680 -0.02644 2.83360 R22 2.09632 0.01069 0.00000 -0.00760 -0.00740 2.08892 R23 2.64943 0.00134 0.00000 0.00177 0.00097 2.65040 R24 2.30596 0.00000 0.00000 0.00025 0.00025 2.30621 R25 2.64939 0.00114 0.00000 0.00190 0.00119 2.65058 R26 2.83657 -0.00055 0.00000 -0.00597 -0.00565 2.83092 R27 2.30593 0.00002 0.00000 0.00024 0.00024 2.30616 R28 2.09660 0.01247 0.00000 -0.00773 -0.00740 2.08921 A1 1.93981 0.00089 0.00000 0.04309 0.04184 1.98165 A2 2.01351 -0.00094 0.00000 0.02131 0.01907 2.03258 A3 1.80341 0.00147 0.00000 -0.03383 -0.03328 1.77013 A4 1.60302 -0.00066 0.00000 -0.02343 -0.02269 1.58033 A5 1.98071 -0.00066 0.00000 0.02035 0.01824 1.99895 A6 1.85228 -0.00193 0.00000 -0.02794 -0.02709 1.82519 A7 2.33091 0.00219 0.00000 -0.03074 -0.03083 2.30008 A8 1.85512 0.00129 0.00000 -0.03953 -0.03956 1.81555 A9 1.56107 -0.00118 0.00000 -0.04562 -0.04527 1.51581 A10 2.01659 0.00019 0.00000 0.01087 0.01023 2.02682 A11 2.08644 -0.00009 0.00000 0.00010 0.00006 2.08649 A12 2.18008 -0.00010 0.00000 -0.01142 -0.01143 2.16866 A13 2.01674 -0.00320 0.00000 0.00670 0.00619 2.02293 A14 2.17977 0.00018 0.00000 -0.01492 -0.01536 2.16442 A15 1.77238 -0.00012 0.00000 0.01577 0.01544 1.78782 A16 2.08660 0.00300 0.00000 0.00776 0.00790 2.09451 A17 1.88382 0.00060 0.00000 -0.05529 -0.05516 1.82865 A18 1.93895 -0.00005 0.00000 0.04144 0.04040 1.97935 A19 2.01281 -0.00069 0.00000 0.02245 0.02036 2.03317 A20 1.80449 0.00265 0.00000 -0.03140 -0.03098 1.77351 A21 1.98029 -0.00054 0.00000 0.02022 0.01794 1.99823 A22 1.85323 -0.00236 0.00000 -0.03021 -0.02937 1.82386 A23 2.33214 0.00176 0.00000 -0.03224 -0.03258 2.29956 A24 1.85548 0.00121 0.00000 -0.03874 -0.03875 1.81673 A25 1.56098 -0.00153 0.00000 -0.04824 -0.04783 1.51315 A26 1.94207 0.00005 0.00000 0.00807 0.00728 1.94935 A27 1.90916 -0.00007 0.00000 0.00132 0.00162 1.91078 A28 1.90036 0.00004 0.00000 0.00231 0.00246 1.90282 A29 1.92122 -0.00054 0.00000 -0.00772 -0.00753 1.91369 A30 1.91838 0.00051 0.00000 0.00286 0.00310 1.92148 A31 1.87116 0.00001 0.00000 -0.00732 -0.00745 1.86371 A32 1.94212 -0.00114 0.00000 0.00717 0.00638 1.94850 A33 1.90903 0.00045 0.00000 0.00151 0.00172 1.91075 A34 1.90059 0.00023 0.00000 0.00272 0.00295 1.90354 A35 1.92117 -0.00022 0.00000 -0.00757 -0.00731 1.91386 A36 1.91845 0.00092 0.00000 0.00318 0.00335 1.92180 A37 1.87098 -0.00019 0.00000 -0.00746 -0.00759 1.86340 A38 1.90959 -0.00356 0.00000 -0.03894 -0.03885 1.87074 A39 1.89573 0.00289 0.00000 -0.00519 -0.00578 1.88994 A40 1.84993 0.00549 0.00000 -0.04385 -0.04305 1.80688 A41 1.83090 -0.00056 0.00000 0.00410 0.00381 1.83470 A42 1.96591 0.00012 0.00000 0.02973 0.02685 1.99276 A43 2.01042 -0.00449 0.00000 0.04971 0.04941 2.05983 A44 1.92906 -0.00040 0.00000 -0.00205 -0.00171 1.92735 A45 2.33493 0.00020 0.00000 0.00251 0.00234 2.33727 A46 2.01919 0.00019 0.00000 -0.00045 -0.00063 2.01857 A47 1.90512 0.00140 0.00000 -0.00456 -0.00527 1.89985 A48 1.92914 -0.00084 0.00000 -0.00266 -0.00208 1.92706 A49 2.01923 0.00042 0.00000 -0.00035 -0.00064 2.01859 A50 2.33481 0.00042 0.00000 0.00301 0.00272 2.33753 A51 1.89642 0.00088 0.00000 -0.00586 -0.00599 1.89043 A52 1.91040 -0.00316 0.00000 -0.03839 -0.03827 1.87213 A53 1.85059 0.00575 0.00000 -0.04909 -0.04835 1.80224 A54 1.83056 0.00040 0.00000 0.00529 0.00457 1.83512 A55 2.00896 -0.00291 0.00000 0.05522 0.05479 2.06375 A56 1.96567 -0.00117 0.00000 0.02855 0.02544 1.99111 A57 0.81112 -0.00965 0.00000 0.04486 0.04463 0.85575 A58 1.14299 -0.00704 0.00000 0.02608 0.02551 1.16850 A59 0.81016 -0.00995 0.00000 0.04892 0.04878 0.85894 D1 -0.90731 -0.00127 0.00000 0.05849 0.05917 -0.84814 D2 2.24648 -0.00062 0.00000 0.09687 0.09769 2.34417 D3 3.08926 -0.00031 0.00000 -0.03214 -0.03268 3.05658 D4 -0.04013 0.00034 0.00000 0.00624 0.00584 -0.03430 D5 1.07248 -0.00235 0.00000 0.02688 0.02709 1.09957 D6 -2.05691 -0.00169 0.00000 0.06525 0.06561 -1.99130 D7 1.51394 0.00134 0.00000 0.02875 0.02852 1.54246 D8 -1.61545 0.00199 0.00000 0.06713 0.06703 -1.54842 D9 0.86658 0.00186 0.00000 -0.05582 -0.05660 0.80998 D10 2.99295 0.00113 0.00000 -0.05962 -0.06044 2.93252 D11 -1.25075 0.00129 0.00000 -0.06617 -0.06690 -1.31765 D12 -3.11316 0.00075 0.00000 0.03318 0.03353 -3.07963 D13 -0.98678 0.00002 0.00000 0.02939 0.02969 -0.95709 D14 1.05271 0.00018 0.00000 0.02283 0.02322 1.07593 D15 -1.08228 0.00075 0.00000 -0.02148 -0.02169 -1.10397 D16 1.04410 0.00003 0.00000 -0.02528 -0.02553 1.01857 D17 3.08358 0.00018 0.00000 -0.03183 -0.03199 3.05159 D18 -1.13251 -0.00004 0.00000 -0.04396 -0.04339 -1.17589 D19 0.99387 -0.00077 0.00000 -0.04776 -0.04723 0.94664 D20 3.03335 -0.00062 0.00000 -0.05431 -0.05369 2.97967 D21 -2.98111 0.00101 0.00000 0.00419 0.00413 -2.97698 D22 -0.99176 0.00003 0.00000 -0.01420 -0.01405 -1.00581 D23 1.17793 -0.00040 0.00000 0.01613 0.01609 1.19402 D24 -0.93865 0.00187 0.00000 0.02583 0.02577 -0.91288 D25 1.05070 0.00088 0.00000 0.00744 0.00759 1.05829 D26 -3.06279 0.00045 0.00000 0.03777 0.03773 -3.02506 D27 1.17515 0.00077 0.00000 0.01474 0.01461 1.18976 D28 -3.11868 -0.00022 0.00000 -0.00365 -0.00357 -3.12225 D29 -0.94899 -0.00064 0.00000 0.02668 0.02657 -0.92242 D30 -2.02319 -0.00110 0.00000 0.02869 0.02848 -1.99471 D31 0.10453 0.00088 0.00000 0.04796 0.04696 0.15149 D32 2.24656 -0.00012 0.00000 0.00889 0.00914 2.25570 D33 0.00010 -0.00107 0.00000 -0.00222 -0.00217 -0.00208 D34 -3.12896 0.00118 0.00000 0.04124 0.04088 -3.08808 D35 -1.00463 0.00202 0.00000 -0.03080 -0.03035 -1.03498 D36 3.12874 -0.00176 0.00000 -0.04283 -0.04261 3.08613 D37 -0.00031 0.00049 0.00000 0.00063 0.00044 0.00013 D38 2.12402 0.00132 0.00000 -0.07141 -0.07079 2.05323 D39 0.90773 0.00210 0.00000 -0.05490 -0.05552 0.85221 D40 -3.09092 0.00064 0.00000 0.03464 0.03524 -3.05568 D41 -1.07337 0.00345 0.00000 -0.02129 -0.02156 -1.09493 D42 -2.24569 -0.00004 0.00000 -0.09605 -0.09691 -2.34259 D43 0.03885 -0.00150 0.00000 -0.00651 -0.00614 0.03270 D44 2.05640 0.00132 0.00000 -0.06244 -0.06294 1.99346 D45 1.17681 0.00296 0.00000 -0.05719 -0.05717 1.11964 D46 -2.78807 0.00344 0.00000 -0.09714 -0.09638 -2.88446 D47 -0.86909 -0.00245 0.00000 0.05164 0.05240 -0.81669 D48 -2.99560 -0.00176 0.00000 0.05516 0.05600 -2.93959 D49 1.24795 -0.00175 0.00000 0.06188 0.06264 1.31059 D50 3.11281 -0.00093 0.00000 -0.03700 -0.03740 3.07542 D51 0.98631 -0.00024 0.00000 -0.03348 -0.03380 0.95251 D52 -1.05332 -0.00024 0.00000 -0.02675 -0.02716 -1.08049 D53 1.08113 -0.00063 0.00000 0.01821 0.01837 1.09950 D54 -1.04538 0.00006 0.00000 0.02173 0.02197 -1.02341 D55 -3.08501 0.00007 0.00000 0.02846 0.02861 -3.05641 D56 1.13175 0.00068 0.00000 0.04601 0.04527 1.17702 D57 -0.99475 0.00137 0.00000 0.04953 0.04887 -0.94588 D58 -3.03438 0.00137 0.00000 0.05625 0.05550 -2.97888 D59 0.99023 -0.00065 0.00000 0.00726 0.00731 0.99754 D60 2.97998 -0.00137 0.00000 -0.00985 -0.00987 2.97011 D61 -1.17851 -0.00113 0.00000 -0.02613 -0.02598 -1.20448 D62 -1.05214 -0.00080 0.00000 -0.01261 -0.01277 -1.06492 D63 0.93760 -0.00152 0.00000 -0.02972 -0.02995 0.90765 D64 3.06230 -0.00128 0.00000 -0.04600 -0.04606 3.01625 D65 3.11705 0.00042 0.00000 -0.00052 -0.00055 3.11650 D66 -1.17639 -0.00030 0.00000 -0.01763 -0.01773 -1.19412 D67 0.94831 -0.00005 0.00000 -0.03391 -0.03383 0.91448 D68 -0.10527 -0.00195 0.00000 -0.05886 -0.05769 -0.16297 D69 -2.24729 -0.00047 0.00000 -0.01560 -0.01595 -2.26325 D70 0.00180 0.00017 0.00000 0.00201 0.00194 0.00374 D71 -2.11751 0.00052 0.00000 0.00046 0.00051 -2.11700 D72 2.10866 0.00033 0.00000 0.01223 0.01215 2.12081 D73 2.12128 -0.00025 0.00000 0.00381 0.00368 2.12496 D74 0.00197 0.00010 0.00000 0.00227 0.00225 0.00422 D75 -2.05505 -0.00009 0.00000 0.01403 0.01389 -2.04116 D76 -2.10469 -0.00025 0.00000 -0.00807 -0.00807 -2.11276 D77 2.05919 0.00010 0.00000 -0.00961 -0.00950 2.04969 D78 0.00217 -0.00009 0.00000 0.00215 0.00214 0.00431 D79 2.03274 0.00020 0.00000 -0.04806 -0.04817 1.98456 D80 -1.11112 -0.00055 0.00000 -0.04408 -0.04406 -1.15517 D81 0.00183 -0.00118 0.00000 -0.02582 -0.02567 -0.02383 D82 3.14117 -0.00193 0.00000 -0.02184 -0.02155 3.11962 D83 -2.19774 0.00478 0.00000 -0.10990 -0.11068 -2.30843 D84 0.94159 0.00403 0.00000 -0.10592 -0.10657 0.83502 D85 0.00106 0.00055 0.00000 0.00433 0.00421 0.00527 D86 -2.04046 0.00359 0.00000 0.04871 0.04868 -1.99178 D87 2.07260 0.00665 0.00000 -0.02716 -0.02745 2.04515 D88 2.04149 -0.00249 0.00000 -0.04098 -0.04118 2.00030 D89 -0.00003 0.00054 0.00000 0.00340 0.00329 0.00326 D90 -2.17015 0.00361 0.00000 -0.07247 -0.07284 -2.24299 D91 -2.07008 -0.00566 0.00000 0.03221 0.03230 -2.03778 D92 2.17159 -0.00262 0.00000 0.07660 0.07677 2.24836 D93 0.00147 0.00044 0.00000 0.00072 0.00064 0.00211 D94 -2.08762 0.00076 0.00000 0.05894 0.05998 -2.02764 D95 2.09647 0.00482 0.00000 -0.00764 -0.00948 2.08699 D96 -0.00303 0.00137 0.00000 0.03934 0.03903 0.03601 D97 3.14038 0.00197 0.00000 0.03615 0.03574 -3.10707 D98 0.00301 -0.00099 0.00000 -0.03701 -0.03680 -0.03380 D99 -3.14060 -0.00151 0.00000 -0.03449 -0.03415 3.10844 D100 -2.03369 0.00051 0.00000 0.04210 0.04216 -1.99154 D101 -0.00178 0.00024 0.00000 0.01995 0.02001 0.01823 D102 2.19558 -0.00386 0.00000 0.11086 0.11156 2.30713 D103 1.11041 0.00115 0.00000 0.03896 0.03884 1.14925 D104 -3.14086 0.00088 0.00000 0.01682 0.01670 -3.12417 D105 -0.94351 -0.00322 0.00000 0.10773 0.10825 -0.83526 D106 -1.54254 0.00034 0.00000 0.01010 0.01134 -1.53121 D107 -2.09693 -0.00342 0.00000 0.00879 0.01054 -2.08639 D108 2.64329 0.00292 0.00000 -0.06102 -0.06246 2.58083 D109 2.08890 -0.00084 0.00000 -0.06233 -0.06326 2.02564 Item Value Threshold Converged? Maximum Force 0.039630 0.000450 NO RMS Force 0.004991 0.000300 NO Maximum Displacement 0.124565 0.001800 NO RMS Displacement 0.029065 0.001200 NO Predicted change in Energy= 1.856999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244263 1.317346 0.040941 2 6 0 -2.365081 0.673928 -0.659345 3 6 0 -2.368217 -0.672680 -0.661833 4 6 0 -1.245500 -1.319529 0.035891 5 6 0 -0.998693 -0.765325 1.415196 6 6 0 -0.995012 0.759207 1.417501 7 1 0 -1.190407 2.420251 -0.024128 8 1 0 -3.105497 1.293703 -1.178552 9 1 0 -3.113543 -1.283202 -1.184888 10 1 0 -1.192248 -2.422305 -0.031465 11 1 0 -0.014794 -1.145996 1.801362 12 1 0 -1.790477 -1.149921 2.110947 13 1 0 -0.007655 1.134164 1.800653 14 1 0 -1.781808 1.145830 2.117714 15 6 0 0.166447 0.750251 -0.943117 16 6 0 1.408548 1.143520 -0.203744 17 8 0 2.094802 0.004179 0.241282 18 6 0 1.409333 -1.138105 -0.197671 19 6 0 0.168638 -0.749224 -0.941729 20 1 0 0.032062 1.268449 -1.910246 21 8 0 1.922027 2.213823 0.079376 22 8 0 1.922780 -2.206520 0.092438 23 1 0 0.038073 -1.273490 -1.906281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469905 0.000000 3 C 2.391101 1.346614 0.000000 4 C 2.636880 2.389705 1.471641 0.000000 5 C 2.507270 2.870921 2.489624 1.506830 0.000000 6 C 1.506175 2.489508 2.873956 2.508532 1.524538 7 H 1.106135 2.198409 3.370479 3.740667 3.500900 8 H 2.225290 1.096318 2.162693 3.429788 3.925016 9 H 3.429244 2.160266 1.096282 2.231862 3.391345 10 H 3.740714 3.369931 2.200331 1.106114 2.208139 11 H 3.267833 3.858893 3.439470 2.159082 1.123428 12 H 3.266601 3.366172 2.872255 2.152121 1.122009 13 H 2.158551 3.438148 3.860152 3.266076 2.176876 14 H 2.152060 2.876622 3.372941 3.271025 2.181585 15 C 1.811096 2.548527 2.920338 2.689989 3.035814 16 C 2.669736 3.829931 4.215730 3.628775 3.472674 17 O 3.593592 4.598941 4.603509 3.598889 3.397046 18 C 3.623223 4.212221 3.834312 2.671254 2.922138 19 C 2.689357 2.919732 2.553396 1.811291 2.630212 20 H 2.332064 2.768484 3.329843 3.480983 4.032029 21 O 3.290979 4.614790 5.223743 4.745492 4.380678 22 O 4.738190 5.219953 4.618900 3.290584 3.515926 23 H 3.485468 3.335032 2.774861 2.328457 3.516436 6 7 8 9 10 6 C 0.000000 7 H 2.208062 0.000000 8 H 3.388115 2.503872 0.000000 9 H 3.928363 4.331441 2.576925 0.000000 10 H 3.501490 4.842562 4.334172 2.513824 0.000000 11 H 2.176689 4.175236 4.938063 4.305666 2.524801 12 H 2.181376 4.202946 4.303647 3.553983 2.562571 13 H 1.123509 2.526410 4.300900 4.940005 4.172336 14 H 1.121972 2.561521 3.555192 4.310556 4.206916 15 C 2.630891 2.339764 3.325115 3.866745 3.569633 16 C 2.924591 2.901184 4.620542 5.225029 4.416892 17 O 3.391240 4.086618 5.542735 5.551412 4.094743 18 C 3.462578 4.410290 5.221064 4.631636 2.906032 19 C 3.032394 3.568552 3.866470 3.334212 2.340896 20 H 3.519675 2.525573 3.221846 4.114839 4.318614 21 O 3.523579 3.120989 5.263555 6.259754 5.586115 22 O 4.366330 5.577860 6.257040 5.277179 3.124950 23 H 4.030714 4.323816 4.123361 3.233138 2.519603 11 12 13 14 15 11 H 0.000000 12 H 1.802472 0.000000 13 H 2.280171 2.914066 0.000000 14 H 2.911165 2.295777 1.802299 0.000000 15 C 3.340774 4.094815 2.775964 3.649776 0.000000 16 C 3.359797 4.566336 2.454246 3.945572 1.498048 17 O 2.864812 4.463517 2.851110 4.455610 2.382851 18 C 2.454452 3.945711 3.341310 4.556395 2.380408 19 C 2.777702 3.649318 3.331499 4.093367 1.499477 20 H 4.428067 5.033900 3.713540 4.419233 1.105408 21 O 4.243218 5.405991 2.802165 4.360484 2.503916 22 O 2.792727 4.356495 4.219567 5.391100 3.591598 23 H 3.710211 4.415539 4.420435 5.035634 2.244926 16 17 18 19 20 16 C 0.000000 17 O 1.402530 0.000000 18 C 2.281633 1.402626 0.000000 19 C 2.380017 2.382697 1.498057 0.000000 20 H 2.196013 3.237646 3.259032 2.242249 0.000000 21 O 1.220396 2.222294 3.402210 3.591194 2.902464 22 O 3.402194 2.222372 1.220370 2.504042 4.434069 23 H 3.258646 3.236449 2.195001 1.105560 2.541950 21 22 23 21 O 0.000000 22 O 4.420362 0.000000 23 H 4.433224 2.901300 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 -1.229023 1.320246 0.053668 2 6 0 -2.360944 0.682528 -0.633855 3 6 0 -2.368342 -0.664050 -0.640514 4 6 0 -1.238607 -1.316583 0.040388 5 6 0 -0.971993 -0.767520 1.418062 6 6 0 -0.963494 0.756978 1.425087 7 1 0 -1.172561 2.423180 -0.008651 8 1 0 -3.106155 1.306237 -1.141359 9 1 0 -3.122377 -1.270598 -1.155649 10 1 0 -1.189708 -2.419301 -0.031111 11 1 0 0.015685 -1.152461 1.790088 12 1 0 -1.755788 -1.151863 2.122938 13 1 0 0.029976 1.127657 1.796417 14 1 0 -1.739820 1.143816 2.136772 15 6 0 0.166872 0.751903 -0.950589 16 6 0 1.419792 1.138975 -0.226355 17 8 0 2.108242 -0.003892 0.206060 18 6 0 1.413490 -1.142649 -0.227429 19 6 0 0.164371 -0.747569 -0.953920 20 1 0 0.021443 1.273577 -1.914245 21 8 0 1.940300 2.206778 0.053348 22 8 0 1.927340 -2.213565 0.052573 23 1 0 0.019522 -1.268369 -1.918310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2667105 0.8893980 0.6722980 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8276780343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001165 -0.004574 0.001266 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.110499686877 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9977 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 0.052338965 -0.018022744 -0.035429853 2 6 -0.002788311 0.001756098 -0.000793066 3 6 -0.001276991 -0.001440121 -0.000597971 4 6 0.051207657 0.018641848 -0.035038564 5 6 -0.001513339 0.000031318 0.002524826 6 6 -0.001387460 -0.000289355 0.002655338 7 1 -0.001073305 0.001079966 0.000802453 8 1 -0.000493735 0.000216197 0.000733455 9 1 -0.000048160 -0.000723629 0.001027199 10 1 -0.001081944 -0.000974094 0.000676092 11 1 -0.000263207 -0.000374950 0.000163915 12 1 -0.000394238 0.000470456 -0.000188793 13 1 -0.000273902 0.000344563 0.000174646 14 1 -0.000432800 -0.000481596 -0.000201464 15 6 -0.048023057 0.021674988 0.034008010 16 6 0.000692352 0.000389075 -0.001080040 17 8 0.000749294 -0.000063584 -0.000625441 18 6 0.000717808 -0.000198034 -0.001101138 19 6 -0.048780237 -0.022412683 0.033992273 20 1 0.001028978 -0.001930951 -0.001084887 21 8 -0.000043993 0.000660870 0.000318240 22 8 -0.000026493 -0.000687867 0.000324545 23 1 0.001166116 0.002334228 -0.001259776 ------------------------------------------------------------------- Cartesian Forces: Max 0.052338965 RMS 0.015486946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037190092 RMS 0.004729883 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 --- 0.00155 0.00319 0.00439 0.00799 0.00849 Eigenvalues --- 0.01049 0.01138 0.01362 0.01436 0.01600 Eigenvalues --- 0.01791 0.02162 0.02270 0.02852 0.03013 Eigenvalues --- 0.03043 0.03251 0.03261 0.03343 0.03468 Eigenvalues --- 0.03677 0.03829 0.04221 0.04637 0.05026 Eigenvalues --- 0.05478 0.06178 0.06497 0.07016 0.07115 Eigenvalues --- 0.07239 0.08540 0.09854 0.10257 0.10689 Eigenvalues --- 0.12208 0.14089 0.14860 0.16495 0.21230 Eigenvalues --- 0.25586 0.26234 0.28862 0.30375 0.31837 Eigenvalues --- 0.32003 0.32139 0.32215 0.33976 0.34439 Eigenvalues --- 0.35268 0.35944 0.37265 0.37402 0.37829 Eigenvalues --- 0.38978 0.40819 0.40931 0.48781 0.57235 Eigenvalues --- 0.67984 1.18451 1.192761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D78 D77 D75 D74 D76 1 0.19970 0.19379 0.19327 0.18736 0.18200 D72 D73 D71 D70 D93 1 0.18134 0.17558 0.17544 0.16365 0.14957 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05190 -0.05190 -0.04483 0.00439 2 R2 0.03566 -0.03566 -0.00019 0.00319 3 R3 0.01417 -0.01417 0.00015 0.00155 4 R4 -0.33860 0.33860 -0.00186 0.00799 5 R5 -0.12192 0.12192 0.00284 0.00849 6 R6 -0.00438 0.00438 -0.00342 0.01049 7 R7 -0.00390 0.00390 -0.00135 0.01138 8 R8 0.04039 -0.04039 -0.00305 0.01362 9 R9 -0.00386 0.00386 -0.00409 0.01436 10 R10 0.03241 -0.03241 -0.00287 0.01600 11 R11 0.03302 -0.03302 -0.00456 0.01791 12 R12 0.01422 -0.01422 -0.00321 0.02162 13 R13 -0.34003 0.34003 -0.00527 0.02270 14 R14 -0.10991 0.10991 -0.00039 0.02852 15 R15 0.00001 -0.00001 -0.00373 0.03013 16 R16 -0.00333 0.00333 -0.00095 0.03043 17 R17 -0.00351 0.00351 -0.00180 0.03251 18 R18 -0.00342 0.00342 -0.00214 0.03261 19 R19 -0.00348 0.00348 0.00048 0.03343 20 R20 0.01405 -0.01405 -0.00110 0.03468 21 R21 0.05986 -0.05986 0.00624 0.03677 22 R22 0.02223 -0.02223 -0.00302 0.03829 23 R23 -0.00215 0.00215 -0.00199 0.04221 24 R24 -0.00033 0.00033 -0.00079 0.04637 25 R25 -0.00235 0.00235 -0.00210 0.05026 26 R26 0.01402 -0.01402 -0.00246 0.05478 27 R27 -0.00030 0.00030 -0.00299 0.06178 28 R28 0.02369 -0.02369 0.00099 0.06497 29 A1 -0.07287 0.07287 -0.00224 0.07016 30 A2 -0.03348 0.03348 -0.00047 0.07115 31 A3 0.06611 -0.06611 0.00149 0.07239 32 A4 0.04988 -0.04988 -0.01507 0.08540 33 A5 -0.03207 0.03207 -0.00338 0.09854 34 A6 0.05742 -0.05742 -0.00150 0.10257 35 A7 0.06749 -0.06749 -0.00104 0.10689 36 A8 0.06232 -0.06232 0.00306 0.12208 37 A9 0.06480 -0.06480 -0.00226 0.14089 38 A10 -0.02651 0.02651 0.00000 0.14860 39 A11 0.00209 -0.00209 0.00434 0.16495 40 A12 0.02620 -0.02620 -0.00164 0.21230 41 A13 -0.01662 0.01662 -0.00074 0.25586 42 A14 0.03000 -0.03000 0.00680 0.26234 43 A15 -0.02473 0.02473 -0.00601 0.28862 44 A16 -0.01153 0.01153 -0.00071 0.30375 45 A17 0.07909 -0.07909 0.00011 0.31837 46 A18 -0.07119 0.07119 -0.00006 0.32003 47 A19 -0.03585 0.03585 -0.00016 0.32139 48 A20 0.06392 -0.06392 -0.00019 0.32215 49 A21 -0.03118 0.03118 -0.00018 0.33976 50 A22 0.06120 -0.06120 -0.00025 0.34439 51 A23 0.07039 -0.07039 0.00056 0.35268 52 A24 0.05979 -0.05979 -0.00052 0.35944 53 A25 0.06548 -0.06548 0.00045 0.37265 54 A26 -0.01961 0.01961 0.00141 0.37402 55 A27 -0.00075 0.00075 -0.00090 0.37829 56 A28 0.00054 -0.00054 0.00093 0.38978 57 A29 0.00867 -0.00867 -0.00098 0.40819 58 A30 0.00324 -0.00324 0.00007 0.40931 59 A31 0.00916 -0.00916 -0.00162 0.48781 60 A32 -0.01703 0.01703 0.00093 0.57235 61 A33 -0.00194 0.00194 0.00018 0.67984 62 A34 0.00009 -0.00009 0.00000 1.18451 63 A35 0.00785 -0.00785 0.00076 1.19276 64 A36 0.00249 -0.00249 0.000001000.00000 65 A37 0.00969 -0.00969 0.000001000.00000 66 A38 0.05010 -0.05010 0.000001000.00000 67 A39 0.01370 -0.01370 0.000001000.00000 68 A40 0.10398 -0.10398 0.000001000.00000 69 A41 -0.00994 0.00994 0.000001000.00000 70 A42 -0.05105 0.05105 0.000001000.00000 71 A43 -0.08885 0.08885 0.000001000.00000 72 A44 0.00537 -0.00537 0.000001000.00000 73 A45 -0.00650 0.00650 0.000001000.00000 74 A46 0.00114 -0.00114 0.000001000.00000 75 A47 0.01047 -0.01047 0.000001000.00000 76 A48 0.00546 -0.00546 0.000001000.00000 77 A49 0.00116 -0.00116 0.000001000.00000 78 A50 -0.00662 0.00662 0.000001000.00000 79 A51 0.01144 -0.01144 0.000001000.00000 80 A52 0.04600 -0.04600 0.000001000.00000 81 A53 0.11136 -0.11136 0.000001000.00000 82 A54 -0.01007 0.01007 0.000001000.00000 83 A55 -0.09050 0.09050 0.000001000.00000 84 A56 -0.05038 0.05038 0.000001000.00000 85 A57 -0.11088 0.11088 0.000001000.00000 86 A58 -0.07564 0.07564 0.000001000.00000 87 A59 -0.11661 0.11661 0.000001000.00000 88 D1 -0.12286 0.12286 0.000001000.00000 89 D2 -0.16072 0.16072 0.000001000.00000 90 D3 0.05276 -0.05276 0.000001000.00000 91 D4 0.01490 -0.01490 0.000001000.00000 92 D5 -0.04849 0.04849 0.000001000.00000 93 D6 -0.08635 0.08635 0.000001000.00000 94 D7 -0.04509 0.04509 0.000001000.00000 95 D8 -0.08295 0.08295 0.000001000.00000 96 D9 0.12016 -0.12016 0.000001000.00000 97 D10 0.11751 -0.11751 0.000001000.00000 98 D11 0.12810 -0.12810 0.000001000.00000 99 D12 -0.05210 0.05210 0.000001000.00000 100 D13 -0.05475 0.05475 0.000001000.00000 101 D14 -0.04416 0.04416 0.000001000.00000 102 D15 0.04218 -0.04218 0.000001000.00000 103 D16 0.03953 -0.03953 0.000001000.00000 104 D17 0.05012 -0.05012 0.000001000.00000 105 D18 0.06688 -0.06688 0.000001000.00000 106 D19 0.06423 -0.06423 0.000001000.00000 107 D20 0.07482 -0.07482 0.000001000.00000 108 D21 0.00076 -0.00076 0.000001000.00000 109 D22 0.02032 -0.02032 0.000001000.00000 110 D23 -0.01669 0.01669 0.000001000.00000 111 D24 -0.03131 0.03131 0.000001000.00000 112 D25 -0.01174 0.01174 0.000001000.00000 113 D26 -0.04875 0.04875 0.000001000.00000 114 D27 -0.01397 0.01397 0.000001000.00000 115 D28 0.00559 -0.00559 0.000001000.00000 116 D29 -0.03142 0.03142 0.000001000.00000 117 D30 -0.04317 0.04317 0.000001000.00000 118 D31 -0.05665 0.05665 0.000001000.00000 119 D32 -0.00572 0.00572 0.000001000.00000 120 D33 -0.00069 0.00069 0.000001000.00000 121 D34 -0.03883 0.03883 0.000001000.00000 122 D35 0.06418 -0.06418 0.000001000.00000 123 D36 0.03827 -0.03827 0.000001000.00000 124 D37 0.00013 -0.00013 0.000001000.00000 125 D38 0.10314 -0.10314 0.000001000.00000 126 D39 0.12408 -0.12408 0.000001000.00000 127 D40 -0.04988 0.04988 0.000001000.00000 128 D41 0.04617 -0.04617 0.000001000.00000 129 D42 0.16201 -0.16201 0.000001000.00000 130 D43 -0.01194 0.01194 0.000001000.00000 131 D44 0.08410 -0.08410 0.000001000.00000 132 D45 0.10097 -0.10097 0.000001000.00000 133 D46 0.16321 -0.16321 0.000001000.00000 134 D47 -0.11600 0.11600 0.000001000.00000 135 D48 -0.11349 0.11349 0.000001000.00000 136 D49 -0.12437 0.12437 0.000001000.00000 137 D50 0.05596 -0.05596 0.000001000.00000 138 D51 0.05847 -0.05847 0.000001000.00000 139 D52 0.04759 -0.04759 0.000001000.00000 140 D53 -0.03792 0.03792 0.000001000.00000 141 D54 -0.03540 0.03540 0.000001000.00000 142 D55 -0.04629 0.04629 0.000001000.00000 143 D56 -0.06673 0.06673 0.000001000.00000 144 D57 -0.06422 0.06422 0.000001000.00000 145 D58 -0.07510 0.07510 0.000001000.00000 146 D59 -0.00960 0.00960 0.000001000.00000 147 D60 0.00684 -0.00684 0.000001000.00000 148 D61 0.02632 -0.02632 0.000001000.00000 149 D62 0.02002 -0.02002 0.000001000.00000 150 D63 0.03645 -0.03645 0.000001000.00000 151 D64 0.05593 -0.05593 0.000001000.00000 152 D65 0.00121 -0.00121 0.000001000.00000 153 D66 0.01765 -0.01765 0.000001000.00000 154 D67 0.03713 -0.03713 0.000001000.00000 155 D68 0.06526 -0.06526 0.000001000.00000 156 D69 0.01183 -0.01183 0.000001000.00000 157 D70 -0.00284 0.00284 0.000001000.00000 158 D71 0.00551 -0.00551 0.000001000.00000 159 D72 -0.01242 0.01242 0.000001000.00000 160 D73 -0.01084 0.01084 0.000001000.00000 161 D74 -0.00249 0.00249 0.000001000.00000 162 D75 -0.02042 0.02042 0.000001000.00000 163 D76 0.00738 -0.00738 0.000001000.00000 164 D77 0.01573 -0.01573 0.000001000.00000 165 D78 -0.00220 0.00220 0.000001000.00000 166 D79 0.05384 -0.05384 0.000001000.00000 167 D80 0.04061 -0.04061 0.000001000.00000 168 D81 0.02072 -0.02072 0.000001000.00000 169 D82 0.00749 -0.00749 0.000001000.00000 170 D83 0.18488 -0.18488 0.000001000.00000 171 D84 0.17165 -0.17165 0.000001000.00000 172 D85 -0.00685 0.00685 0.000001000.00000 173 D86 -0.05972 0.05972 0.000001000.00000 174 D87 0.08904 -0.08904 0.000001000.00000 175 D88 0.05173 -0.05173 0.000001000.00000 176 D89 -0.00113 0.00113 0.000001000.00000 177 D90 0.14762 -0.14762 0.000001000.00000 178 D91 -0.09567 0.09567 0.000001000.00000 179 D92 -0.14853 0.14853 0.000001000.00000 180 D93 0.00022 -0.00022 0.000001000.00000 181 D94 -0.09949 0.09949 0.000001000.00000 182 D95 0.04384 -0.04384 0.000001000.00000 183 D96 -0.03281 0.03281 0.000001000.00000 184 D97 -0.02225 0.02225 0.000001000.00000 185 D98 0.03209 -0.03209 0.000001000.00000 186 D99 0.02075 -0.02075 0.000001000.00000 187 D100 -0.04754 0.04754 0.000001000.00000 188 D101 -0.01880 0.01880 0.000001000.00000 189 D102 -0.18507 0.18507 0.000001000.00000 190 D103 -0.03334 0.03334 0.000001000.00000 191 D104 -0.00459 0.00459 0.000001000.00000 192 D105 -0.17086 0.17086 0.000001000.00000 193 D106 -0.03541 0.03541 0.000001000.00000 194 D107 -0.04613 0.04613 0.000001000.00000 195 D108 0.10976 -0.10976 0.000001000.00000 196 D109 0.09903 -0.09903 0.000001000.00000 RFO step: Lambda0=4.707771528D-02 Lambda=-9.80503040D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.03587228 RMS(Int)= 0.00159663 Iteration 2 RMS(Cart)= 0.00149061 RMS(Int)= 0.00082320 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00082320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77772 0.00161 0.00000 -0.02420 -0.02404 2.75368 R2 2.84626 0.00051 0.00000 -0.01544 -0.01512 2.83114 R3 2.09029 0.00098 0.00000 -0.00402 -0.00402 2.08627 R4 3.42248 -0.03719 0.00000 0.09709 0.09686 3.51934 R5 4.40696 -0.01820 0.00000 -0.01364 -0.01367 4.39329 R6 2.54473 -0.00026 0.00000 0.00112 0.00161 2.54635 R7 2.07174 0.00011 0.00000 0.00177 0.00177 2.07351 R8 2.78100 0.00353 0.00000 -0.01900 -0.01993 2.76107 R9 2.07167 -0.00005 0.00000 0.00165 0.00165 2.07332 R10 5.24373 -0.00851 0.00000 -0.08546 -0.08429 5.15944 R11 2.84750 0.00129 0.00000 -0.01417 -0.01391 2.83358 R12 2.09025 0.00088 0.00000 -0.00446 -0.00446 2.08579 R13 3.42284 -0.03571 0.00000 0.10611 0.10538 3.52823 R14 4.40015 -0.01568 0.00000 -0.02689 -0.02783 4.37232 R15 2.88096 -0.00324 0.00000 -0.00120 -0.00042 2.88054 R16 2.12297 -0.00005 0.00000 0.00279 0.00279 2.12576 R17 2.12029 0.00000 0.00000 0.00082 0.00082 2.12111 R18 2.12312 -0.00007 0.00000 0.00284 0.00284 2.12597 R19 2.12022 0.00001 0.00000 0.00076 0.00076 2.12098 R20 2.83090 0.00010 0.00000 -0.00302 -0.00289 2.82801 R21 2.83360 0.00649 0.00000 -0.02255 -0.02292 2.81068 R22 2.08892 0.00928 0.00000 -0.00661 -0.00632 2.08260 R23 2.65040 0.00211 0.00000 0.00033 -0.00045 2.64995 R24 2.30621 0.00063 0.00000 0.00015 0.00015 2.30637 R25 2.65058 0.00191 0.00000 0.00066 -0.00001 2.65057 R26 2.83092 -0.00017 0.00000 -0.00380 -0.00345 2.82747 R27 2.30616 0.00067 0.00000 0.00016 0.00016 2.30632 R28 2.08921 0.01068 0.00000 -0.00786 -0.00712 2.08208 A1 1.98165 0.00009 0.00000 0.04697 0.04533 2.02699 A2 2.03258 -0.00102 0.00000 0.01495 0.01279 2.04537 A3 1.77013 0.00168 0.00000 -0.03770 -0.03733 1.73280 A4 1.58033 -0.00025 0.00000 -0.03024 -0.02921 1.55112 A5 1.99895 -0.00077 0.00000 0.01415 0.01210 2.01105 A6 1.82519 -0.00095 0.00000 -0.02924 -0.02789 1.79730 A7 2.30008 0.00277 0.00000 -0.02464 -0.02478 2.27530 A8 1.81555 0.00153 0.00000 -0.03503 -0.03528 1.78028 A9 1.51581 -0.00071 0.00000 -0.04777 -0.04742 1.46839 A10 2.02682 -0.00034 0.00000 0.01019 0.00924 2.03606 A11 2.08649 -0.00001 0.00000 -0.00012 -0.00042 2.08607 A12 2.16866 0.00032 0.00000 -0.01268 -0.01282 2.15584 A13 2.02293 -0.00263 0.00000 0.00398 0.00354 2.02647 A14 2.16442 0.00039 0.00000 -0.01853 -0.01910 2.14531 A15 1.78782 0.00013 0.00000 0.02375 0.02333 1.81115 A16 2.09451 0.00215 0.00000 0.01173 0.01125 2.10576 A17 1.82865 0.00069 0.00000 -0.07150 -0.07083 1.75782 A18 1.97935 -0.00059 0.00000 0.04543 0.04412 2.02347 A19 2.03317 -0.00086 0.00000 0.01735 0.01519 2.04836 A20 1.77351 0.00273 0.00000 -0.03530 -0.03518 1.73833 A21 1.99823 -0.00069 0.00000 0.01399 0.01165 2.00988 A22 1.82386 -0.00132 0.00000 -0.03365 -0.03225 1.79162 A23 2.29956 0.00240 0.00000 -0.02760 -0.02828 2.27128 A24 1.81673 0.00144 0.00000 -0.03361 -0.03374 1.78298 A25 1.51315 -0.00109 0.00000 -0.05236 -0.05184 1.46130 A26 1.94935 -0.00001 0.00000 0.00616 0.00528 1.95462 A27 1.91078 -0.00002 0.00000 0.00069 0.00104 1.91181 A28 1.90282 0.00000 0.00000 0.00466 0.00477 1.90759 A29 1.91369 -0.00056 0.00000 -0.01065 -0.01050 1.90319 A30 1.92148 0.00055 0.00000 0.00721 0.00754 1.92901 A31 1.86371 0.00004 0.00000 -0.00868 -0.00880 1.85490 A32 1.94850 -0.00107 0.00000 0.00505 0.00425 1.95274 A33 1.91075 0.00043 0.00000 0.00105 0.00122 1.91197 A34 1.90354 0.00019 0.00000 0.00497 0.00521 1.90875 A35 1.91386 -0.00028 0.00000 -0.01034 -0.01008 1.90377 A36 1.92180 0.00090 0.00000 0.00754 0.00772 1.92952 A37 1.86340 -0.00013 0.00000 -0.00884 -0.00895 1.85444 A38 1.87074 -0.00285 0.00000 -0.03254 -0.03254 1.83820 A39 1.88994 0.00256 0.00000 -0.00419 -0.00501 1.88494 A40 1.80688 0.00553 0.00000 -0.06053 -0.05929 1.74759 A41 1.83470 -0.00048 0.00000 0.00230 0.00209 1.83679 A42 1.99276 -0.00017 0.00000 0.02261 0.01882 2.01158 A43 2.05983 -0.00435 0.00000 0.06151 0.06099 2.12082 A44 1.92735 -0.00063 0.00000 -0.00105 -0.00107 1.92629 A45 2.33727 0.00008 0.00000 0.00112 0.00113 2.33840 A46 2.01857 0.00055 0.00000 -0.00007 -0.00006 2.01850 A47 1.89985 0.00174 0.00000 -0.00558 -0.00666 1.89319 A48 1.92706 -0.00096 0.00000 -0.00160 -0.00128 1.92578 A49 2.01859 0.00071 0.00000 -0.00011 -0.00027 2.01832 A50 2.33753 0.00024 0.00000 0.00172 0.00156 2.33909 A51 1.89043 0.00082 0.00000 -0.00313 -0.00300 1.88743 A52 1.87213 -0.00253 0.00000 -0.03126 -0.03152 1.84061 A53 1.80224 0.00570 0.00000 -0.07324 -0.07193 1.73031 A54 1.83512 0.00029 0.00000 0.00374 0.00299 1.83811 A55 2.06375 -0.00293 0.00000 0.07019 0.06940 2.13315 A56 1.99111 -0.00129 0.00000 0.02198 0.01744 2.00855 A57 0.85575 -0.00929 0.00000 0.05301 0.05275 0.90850 A58 1.16850 -0.00667 0.00000 0.04028 0.03904 1.20754 A59 0.85894 -0.00952 0.00000 0.06302 0.06288 0.92182 D1 -0.84814 -0.00214 0.00000 0.06469 0.06552 -0.78262 D2 2.34417 -0.00158 0.00000 0.11949 0.12050 2.46467 D3 3.05658 0.00016 0.00000 -0.03042 -0.03077 3.02581 D4 -0.03430 0.00072 0.00000 0.02438 0.02420 -0.01009 D5 1.09957 -0.00228 0.00000 0.02845 0.02881 1.12838 D6 -1.99130 -0.00172 0.00000 0.08325 0.08378 -1.90752 D7 1.54246 0.00105 0.00000 0.03829 0.03794 1.58040 D8 -1.54842 0.00161 0.00000 0.09308 0.09292 -1.45550 D9 0.80998 0.00261 0.00000 -0.06316 -0.06396 0.74602 D10 2.93252 0.00185 0.00000 -0.07215 -0.07306 2.85946 D11 -1.31765 0.00204 0.00000 -0.07935 -0.08017 -1.39782 D12 -3.07963 0.00025 0.00000 0.03003 0.03034 -3.04929 D13 -0.95709 -0.00052 0.00000 0.02103 0.02125 -0.93585 D14 1.07593 -0.00032 0.00000 0.01383 0.01413 1.09006 D15 -1.10397 0.00113 0.00000 -0.02297 -0.02285 -1.12682 D16 1.01857 0.00037 0.00000 -0.03196 -0.03195 0.98662 D17 3.05159 0.00056 0.00000 -0.03916 -0.03906 3.01253 D18 -1.17589 0.00050 0.00000 -0.04828 -0.04773 -1.22362 D19 0.94664 -0.00027 0.00000 -0.05727 -0.05683 0.88982 D20 2.97967 -0.00007 0.00000 -0.06447 -0.06394 2.91572 D21 -2.97698 0.00073 0.00000 -0.00341 -0.00317 -2.98015 D22 -1.00581 0.00000 0.00000 -0.01868 -0.01851 -1.02432 D23 1.19402 -0.00053 0.00000 0.01647 0.01656 1.21058 D24 -0.91288 0.00116 0.00000 0.02211 0.02221 -0.89067 D25 1.05829 0.00043 0.00000 0.00684 0.00687 1.06516 D26 -3.02506 -0.00011 0.00000 0.04199 0.04194 -2.98312 D27 1.18976 0.00056 0.00000 0.00936 0.00947 1.19924 D28 -3.12225 -0.00017 0.00000 -0.00592 -0.00586 -3.12812 D29 -0.92242 -0.00071 0.00000 0.02924 0.02920 -0.89322 D30 -1.99471 -0.00123 0.00000 0.03068 0.03087 -1.96385 D31 0.15149 0.00028 0.00000 0.05256 0.05173 0.20322 D32 2.25570 -0.00024 0.00000 0.01319 0.01318 2.26888 D33 -0.00208 -0.00092 0.00000 -0.00130 -0.00128 -0.00335 D34 -3.08808 0.00102 0.00000 0.05716 0.05657 -3.03151 D35 -1.03498 0.00230 0.00000 -0.02957 -0.02867 -1.06364 D36 3.08613 -0.00152 0.00000 -0.05852 -0.05823 3.02790 D37 0.00013 0.00042 0.00000 -0.00006 -0.00038 -0.00025 D38 2.05323 0.00169 0.00000 -0.08680 -0.08562 1.96762 D39 0.85221 0.00299 0.00000 -0.06169 -0.06230 0.78991 D40 -3.05568 0.00021 0.00000 0.03356 0.03425 -3.02143 D41 -1.09493 0.00326 0.00000 -0.02124 -0.02150 -1.11642 D42 -2.34259 0.00108 0.00000 -0.11867 -0.11977 -2.46236 D43 0.03270 -0.00170 0.00000 -0.02342 -0.02322 0.00949 D44 1.99346 0.00135 0.00000 -0.07822 -0.07897 1.91449 D45 1.11964 0.00334 0.00000 -0.07481 -0.07491 1.04473 D46 -2.88446 0.00421 0.00000 -0.12042 -0.11977 -3.00423 D47 -0.81669 -0.00323 0.00000 0.05679 0.05759 -0.75910 D48 -2.93959 -0.00250 0.00000 0.06570 0.06667 -2.87293 D49 1.31059 -0.00254 0.00000 0.07308 0.07395 1.38455 D50 3.07542 -0.00043 0.00000 -0.03761 -0.03799 3.03743 D51 0.95251 0.00030 0.00000 -0.02870 -0.02891 0.92360 D52 -1.08049 0.00026 0.00000 -0.02132 -0.02162 -1.10211 D53 1.09950 -0.00102 0.00000 0.01639 0.01608 1.11558 D54 -1.02341 -0.00029 0.00000 0.02529 0.02516 -0.99825 D55 -3.05641 -0.00033 0.00000 0.03268 0.03244 -3.02396 D56 1.17702 0.00013 0.00000 0.05000 0.04923 1.22625 D57 -0.94588 0.00086 0.00000 0.05891 0.05830 -0.88758 D58 -2.97888 0.00082 0.00000 0.06629 0.06559 -2.91329 D59 0.99754 -0.00043 0.00000 0.00653 0.00696 1.00450 D60 2.97011 -0.00094 0.00000 -0.00601 -0.00609 2.96402 D61 -1.20448 -0.00072 0.00000 -0.03204 -0.03183 -1.23631 D62 -1.06492 -0.00038 0.00000 -0.01659 -0.01644 -1.08136 D63 0.90765 -0.00090 0.00000 -0.02913 -0.02949 0.87817 D64 3.01625 -0.00068 0.00000 -0.05517 -0.05523 2.96101 D65 3.11650 0.00034 0.00000 -0.00238 -0.00220 3.11429 D66 -1.19412 -0.00018 0.00000 -0.01492 -0.01525 -1.20937 D67 0.91448 0.00005 0.00000 -0.04095 -0.04100 0.87348 D68 -0.16297 -0.00129 0.00000 -0.06937 -0.06830 -0.23127 D69 -2.26325 -0.00032 0.00000 -0.02421 -0.02438 -2.28763 D70 0.00374 0.00014 0.00000 0.00339 0.00326 0.00700 D71 -2.11700 0.00049 0.00000 0.00578 0.00583 -2.11117 D72 2.12081 0.00028 0.00000 0.01825 0.01819 2.13900 D73 2.12496 -0.00028 0.00000 0.00104 0.00084 2.12580 D74 0.00422 0.00008 0.00000 0.00344 0.00341 0.00763 D75 -2.04116 -0.00013 0.00000 0.01590 0.01577 -2.02539 D76 -2.11276 -0.00023 0.00000 -0.01161 -0.01169 -2.12445 D77 2.04969 0.00012 0.00000 -0.00921 -0.00913 2.04056 D78 0.00431 -0.00009 0.00000 0.00326 0.00324 0.00755 D79 1.98456 0.00038 0.00000 -0.05579 -0.05636 1.92821 D80 -1.15517 -0.00047 0.00000 -0.05736 -0.05772 -1.21289 D81 -0.02383 -0.00104 0.00000 -0.03768 -0.03760 -0.06143 D82 3.11962 -0.00190 0.00000 -0.03925 -0.03896 3.08065 D83 -2.30843 0.00525 0.00000 -0.13803 -0.13854 -2.44696 D84 0.83502 0.00440 0.00000 -0.13960 -0.13990 0.69512 D85 0.00527 0.00048 0.00000 0.00763 0.00731 0.01257 D86 -1.99178 0.00287 0.00000 0.04299 0.04316 -1.94862 D87 2.04515 0.00666 0.00000 -0.04518 -0.04582 1.99934 D88 2.00030 -0.00186 0.00000 -0.03034 -0.03095 1.96935 D89 0.00326 0.00053 0.00000 0.00502 0.00490 0.00816 D90 -2.24299 0.00432 0.00000 -0.08315 -0.08408 -2.32707 D91 -2.03778 -0.00588 0.00000 0.05015 0.05038 -1.98740 D92 2.24836 -0.00350 0.00000 0.08551 0.08623 2.33459 D93 0.00211 0.00029 0.00000 -0.00267 -0.00275 -0.00064 D94 -2.02764 0.00008 0.00000 0.06545 0.06590 -1.96174 D95 2.08699 0.00488 0.00000 -0.01504 -0.01812 2.06887 D96 0.03601 0.00121 0.00000 0.05691 0.05663 0.09263 D97 -3.10707 0.00189 0.00000 0.05817 0.05771 -3.04936 D98 -0.03380 -0.00084 0.00000 -0.05351 -0.05332 -0.08711 D99 3.10844 -0.00149 0.00000 -0.05485 -0.05460 3.05384 D100 -1.99154 0.00020 0.00000 0.04474 0.04490 -1.94664 D101 0.01823 0.00014 0.00000 0.02903 0.02914 0.04737 D102 2.30713 -0.00448 0.00000 0.14179 0.14195 2.44909 D103 1.14925 0.00101 0.00000 0.04642 0.04651 1.19576 D104 -3.12417 0.00095 0.00000 0.03071 0.03075 -3.09342 D105 -0.83526 -0.00366 0.00000 0.14348 0.14356 -0.69170 D106 -1.53121 -0.00026 0.00000 0.02597 0.02877 -1.50243 D107 -2.08639 -0.00363 0.00000 0.01860 0.02157 -2.06482 D108 2.58083 0.00322 0.00000 -0.06434 -0.06499 2.51584 D109 2.02564 -0.00015 0.00000 -0.07171 -0.07219 1.95345 Item Value Threshold Converged? Maximum Force 0.037190 0.000450 NO RMS Force 0.004730 0.000300 NO Maximum Displacement 0.165385 0.001800 NO RMS Displacement 0.035535 0.001200 NO Predicted change in Energy= 1.678134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279636 1.318506 0.065232 2 6 0 -2.361749 0.674049 -0.667631 3 6 0 -2.369788 -0.673385 -0.672931 4 6 0 -1.284899 -1.325725 0.056636 5 6 0 -0.980688 -0.769147 1.415341 6 6 0 -0.972198 0.755141 1.418979 7 1 0 -1.198511 2.416458 -0.016962 8 1 0 -3.054415 1.286461 -1.258506 9 1 0 -3.074528 -1.263064 -1.272406 10 1 0 -1.203242 -2.423042 -0.029975 11 1 0 0.023307 -1.142627 1.758738 12 1 0 -1.730961 -1.160271 2.152898 13 1 0 0.038377 1.116433 1.756409 14 1 0 -1.712302 1.151534 2.163853 15 6 0 0.163013 0.745467 -0.963724 16 6 0 1.381956 1.145792 -0.193345 17 8 0 2.032728 0.012074 0.314198 18 6 0 1.383617 -1.130137 -0.177081 19 6 0 0.168675 -0.741864 -0.959302 20 1 0 -0.018347 1.318095 -1.887711 21 8 0 1.902859 2.217133 0.072083 22 8 0 1.903672 -2.196814 0.107957 23 1 0 -0.007426 -1.332711 -1.872447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457183 0.000000 3 C 2.387666 1.347469 0.000000 4 C 2.644251 2.383960 1.461095 0.000000 5 C 2.504089 2.885987 2.509910 1.499468 0.000000 6 C 1.498176 2.508260 2.893101 2.506744 1.524316 7 H 1.104008 2.193737 3.368874 3.743903 3.499574 8 H 2.214306 1.097255 2.156991 3.418231 3.959208 9 H 3.416931 2.150863 1.097155 2.230033 3.442688 10 H 3.743539 3.367598 2.198981 1.103754 2.207677 11 H 3.259264 3.856951 3.443850 2.154549 1.124906 12 H 3.272061 3.423158 2.937766 2.149573 1.122443 13 H 2.153619 3.439808 3.860622 3.256444 2.170308 14 H 2.149253 2.943989 3.436562 3.280221 2.187361 15 C 1.862353 2.543068 2.917668 2.725330 3.043363 16 C 2.679694 3.803000 4.197022 3.644586 3.440487 17 O 3.569384 4.551223 4.563598 3.586461 3.302045 18 C 3.625946 4.186107 3.813468 2.685862 2.873336 19 C 2.718896 2.914263 2.555483 1.867057 2.638316 20 H 2.324830 2.719360 3.312244 3.517730 4.024032 21 O 3.306940 4.595124 5.212069 4.765909 4.363148 22 O 4.742652 5.199731 4.603595 3.305816 3.473762 23 H 3.521657 3.319864 2.730257 2.313730 3.474823 6 7 8 9 10 6 C 0.000000 7 H 2.207514 0.000000 8 H 3.433199 2.502539 0.000000 9 H 3.966925 4.316765 2.549642 0.000000 10 H 3.500527 4.839519 4.323950 2.528022 0.000000 11 H 2.169790 4.160894 4.947383 4.335772 2.518606 12 H 2.187044 4.217201 4.401785 3.680821 2.576435 13 H 1.125013 2.522856 4.322498 4.952364 4.154596 14 H 1.122373 2.572929 3.678588 4.415180 4.224881 15 C 2.639331 2.354213 3.275884 3.822454 3.574631 16 C 2.879971 2.881755 4.564618 5.179499 4.409820 17 O 3.286680 4.041242 5.475079 5.497941 4.064450 18 C 3.413435 4.389916 5.167742 4.592653 2.895701 19 C 3.032957 3.568221 3.819939 3.299705 2.360543 20 H 3.487255 2.469593 3.100743 4.047372 4.341804 21 O 3.495355 3.109045 5.216434 6.220434 5.584756 22 O 4.324747 5.560703 6.211526 5.249740 3.118192 23 H 4.015394 4.349456 4.064619 3.126022 2.452243 11 12 13 14 15 11 H 0.000000 12 H 1.798091 0.000000 13 H 2.259112 2.910523 0.000000 14 H 2.905105 2.311907 1.797810 0.000000 15 C 3.316054 4.114889 2.748140 3.669255 0.000000 16 C 3.300518 4.529132 2.368038 3.889839 1.496518 17 O 2.730899 4.349779 2.697595 4.329532 2.380501 18 C 2.366008 3.889770 3.255016 4.502301 2.372040 19 C 2.751269 3.670078 3.293225 4.108178 1.487348 20 H 4.399259 5.040027 3.650136 4.394587 1.102064 21 O 4.203036 5.379713 2.743135 4.310498 2.503150 22 O 2.715172 4.297298 4.144191 5.339795 3.582654 23 H 3.636286 4.382204 4.378241 5.036843 2.274566 16 17 18 19 20 16 C 0.000000 17 O 1.402291 0.000000 18 C 2.275988 1.402621 0.000000 19 C 2.371073 2.380109 1.496232 0.000000 20 H 2.204861 3.280397 3.299333 2.267234 0.000000 21 O 1.220477 2.222109 3.396456 3.581454 2.887922 22 O 3.396467 2.222246 1.220452 2.503225 4.475649 23 H 3.300416 3.279038 2.202340 1.101792 2.650872 21 22 23 21 O 0.000000 22 O 4.414093 0.000000 23 H 4.475687 2.884609 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 -1.241893 1.327686 0.098577 2 6 0 -2.350739 0.700705 -0.609050 3 6 0 -2.372267 -0.646477 -0.626601 4 6 0 -1.273579 -1.316170 0.065638 5 6 0 -0.925352 -0.775539 1.420208 6 6 0 -0.901670 0.748492 1.437723 7 1 0 -1.152272 2.425539 0.024277 8 1 0 -3.053833 1.325372 -1.174222 9 1 0 -3.099576 -1.223592 -1.211161 10 1 0 -1.205287 -2.413346 -0.033430 11 1 0 0.084256 -1.161933 1.731343 12 1 0 -1.658180 -1.166438 2.175218 13 1 0 0.121621 1.096796 1.749514 14 1 0 -1.616329 1.144871 2.207052 15 6 0 0.165163 0.750621 -0.976388 16 6 0 1.409427 1.131815 -0.237427 17 8 0 2.063115 -0.012911 0.240816 18 6 0 1.389016 -1.144076 -0.242302 19 6 0 0.156222 -0.736670 -0.985908 20 1 0 -0.036725 1.333760 -1.889479 21 8 0 1.948251 2.195507 0.022943 22 8 0 1.906381 -2.218384 0.017887 23 1 0 -0.051621 -1.317053 -1.899091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619420 0.8983213 0.6794664 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.5704985268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.002395 -0.005916 0.002826 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.942837027724E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9980 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 0.052172483 -0.013776255 -0.033630978 2 6 -0.006210088 0.003417122 -0.002096650 3 6 -0.002645921 -0.002712787 -0.001103170 4 6 0.049262903 0.015570084 -0.032924364 5 6 -0.003410805 0.000417850 0.005345782 6 6 -0.003063546 -0.001007322 0.005695690 7 1 -0.002259936 0.002328009 0.001854880 8 1 -0.001449526 0.000607844 0.001791844 9 1 -0.000421691 -0.001892962 0.002523026 10 1 -0.002279852 -0.002087649 0.001479555 11 1 -0.000901006 -0.001018895 0.000792722 12 1 -0.001016882 0.001222674 -0.000413183 13 1 -0.000877945 0.000930750 0.000817769 14 1 -0.001088426 -0.001229764 -0.000424231 15 6 -0.042732910 0.021545148 0.031861706 16 6 0.001188449 0.001344225 -0.002626566 17 8 0.002410138 -0.000170319 -0.001656758 18 6 0.001290990 -0.000882307 -0.002648986 19 6 -0.044069451 -0.023429673 0.032200705 20 1 0.003002648 -0.004615105 -0.003679745 21 8 -0.000222956 0.001491569 0.000760679 22 8 -0.000137480 -0.001551687 0.000747876 23 1 0.003460811 0.005499450 -0.004667602 ------------------------------------------------------------------- Cartesian Forces: Max 0.052172483 RMS 0.014732727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030447578 RMS 0.004062331 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 --- 0.00014 0.00155 0.00318 0.00803 0.00864 Eigenvalues --- 0.01049 0.01134 0.01370 0.01461 0.01565 Eigenvalues --- 0.01802 0.02158 0.02220 0.02839 0.02998 Eigenvalues --- 0.03035 0.03247 0.03256 0.03341 0.03458 Eigenvalues --- 0.03661 0.03817 0.04194 0.04627 0.05004 Eigenvalues --- 0.05451 0.06161 0.06485 0.07011 0.07114 Eigenvalues --- 0.07210 0.08490 0.09830 0.10216 0.10607 Eigenvalues --- 0.12158 0.14055 0.14839 0.16477 0.21202 Eigenvalues --- 0.25487 0.26144 0.28811 0.30367 0.31766 Eigenvalues --- 0.32002 0.32117 0.32177 0.33948 0.34435 Eigenvalues --- 0.35263 0.35933 0.37250 0.37390 0.37819 Eigenvalues --- 0.38962 0.40800 0.40905 0.48749 0.57197 Eigenvalues --- 0.67934 1.18447 1.192701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 D102 D83 D105 1 0.28565 0.28109 0.20183 -0.20011 0.19158 D84 D46 D42 D2 D90 1 -0.19143 -0.17719 -0.17652 0.17434 -0.15291 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05185 -0.05185 -0.03931 0.00014 2 R2 0.03113 -0.03113 0.00006 0.00155 3 R3 0.01132 -0.01132 -0.00047 0.00318 4 R4 -0.28109 0.28109 -0.00107 0.00803 5 R5 -0.03901 0.03901 0.00218 0.00864 6 R6 -0.00691 0.00691 -0.00501 0.01049 7 R7 -0.00347 0.00347 -0.00209 0.01134 8 R8 0.03750 -0.03750 -0.00023 0.01370 9 R9 -0.00340 0.00340 0.00371 0.01461 10 R10 0.11335 -0.11335 0.00438 0.01565 11 R11 0.02735 -0.02735 -0.00473 0.01802 12 R12 0.01151 -0.01151 -0.00408 0.02158 13 R13 -0.28565 0.28565 -0.00529 0.02220 14 R14 -0.01854 0.01854 -0.00053 0.02839 15 R15 -0.00118 0.00118 -0.00336 0.02998 16 R16 -0.00338 0.00338 -0.00078 0.03035 17 R17 -0.00285 0.00285 -0.00079 0.03247 18 R18 -0.00345 0.00345 0.00183 0.03256 19 R19 -0.00281 0.00281 0.00037 0.03341 20 R20 0.01012 -0.01012 -0.00071 0.03458 21 R21 0.05425 -0.05425 0.00524 0.03661 22 R22 0.01921 -0.01921 -0.00265 0.03817 23 R23 0.00005 -0.00005 -0.00195 0.04194 24 R24 -0.00009 0.00009 -0.00073 0.04627 25 R25 -0.00041 0.00041 -0.00170 0.05004 26 R26 0.01021 -0.01021 0.00225 0.05451 27 R27 -0.00007 0.00007 -0.00263 0.06161 28 R28 0.02088 -0.02088 0.00091 0.06485 29 A1 -0.07073 0.07073 -0.00173 0.07011 30 A2 -0.02287 0.02287 -0.00041 0.07114 31 A3 0.06721 -0.06721 0.00105 0.07210 32 A4 0.05445 -0.05445 -0.01141 0.08490 33 A5 -0.02157 0.02157 -0.00172 0.09830 34 A6 0.05783 -0.05783 -0.00116 0.10216 35 A7 0.06041 -0.06041 -0.00080 0.10607 36 A8 0.05215 -0.05215 0.00228 0.12158 37 A9 0.06063 -0.06063 -0.00147 0.14055 38 A10 -0.02544 0.02544 -0.00018 0.14839 39 A11 0.00231 -0.00231 0.00301 0.16477 40 A12 0.02744 -0.02744 -0.00092 0.21202 41 A13 -0.01177 0.01177 -0.00046 0.25487 42 A14 0.03255 -0.03255 0.00505 0.26144 43 A15 -0.03023 0.03023 -0.00394 0.28811 44 A16 -0.01630 0.01630 -0.00067 0.30367 45 A17 0.08379 -0.08379 0.00052 0.31766 46 A18 -0.06911 0.06911 0.00002 0.32002 47 A19 -0.02684 0.02684 0.00011 0.32117 48 A20 0.06513 -0.06513 0.00018 0.32177 49 A21 -0.01979 0.01979 -0.00006 0.33948 50 A22 0.06412 -0.06412 0.00001 0.34435 51 A23 0.06654 -0.06654 0.00029 0.35263 52 A24 0.04813 -0.04813 -0.00053 0.35933 53 A25 0.06145 -0.06145 -0.00088 0.37250 54 A26 -0.01705 0.01705 0.00164 0.37390 55 A27 -0.00026 0.00026 -0.00062 0.37819 56 A28 -0.00093 0.00093 0.00095 0.38962 57 A29 0.01022 -0.01022 -0.00134 0.40800 58 A30 -0.00016 0.00016 0.00011 0.40905 59 A31 0.00962 -0.00962 0.00065 0.48749 60 A32 -0.01328 0.01328 0.00186 0.57197 61 A33 -0.00181 0.00181 0.00190 0.67934 62 A34 -0.00169 0.00169 -0.00001 1.18447 63 A35 0.00879 -0.00879 0.00148 1.19270 64 A36 -0.00105 0.00105 0.000001000.00000 65 A37 0.01030 -0.01030 0.000001000.00000 66 A38 0.03446 -0.03446 0.000001000.00000 67 A39 0.01200 -0.01200 0.000001000.00000 68 A40 0.12043 -0.12043 0.000001000.00000 69 A41 -0.00764 0.00764 0.000001000.00000 70 A42 -0.03408 0.03408 0.000001000.00000 71 A43 -0.09527 0.09527 0.000001000.00000 72 A44 0.00416 -0.00416 0.000001000.00000 73 A45 -0.00475 0.00475 0.000001000.00000 74 A46 0.00059 -0.00059 0.000001000.00000 75 A47 0.01132 -0.01132 0.000001000.00000 76 A48 0.00421 -0.00421 0.000001000.00000 77 A49 0.00073 -0.00073 0.000001000.00000 78 A50 -0.00494 0.00494 0.000001000.00000 79 A51 0.00675 -0.00675 0.000001000.00000 80 A52 0.02982 -0.02982 0.000001000.00000 81 A53 0.13320 -0.13320 0.000001000.00000 82 A54 -0.00789 0.00789 0.000001000.00000 83 A55 -0.09863 0.09863 0.000001000.00000 84 A56 -0.03175 0.03175 0.000001000.00000 85 A57 -0.11863 0.11863 0.000001000.00000 86 A58 -0.08907 0.08907 0.000001000.00000 87 A59 -0.12938 0.12938 0.000001000.00000 88 D1 -0.12914 0.12914 0.000001000.00000 89 D2 -0.17434 0.17434 0.000001000.00000 90 D3 0.04627 -0.04627 0.000001000.00000 91 D4 0.00107 -0.00107 0.000001000.00000 92 D5 -0.04734 0.04734 0.000001000.00000 93 D6 -0.09254 0.09254 0.000001000.00000 94 D7 -0.05235 0.05235 0.000001000.00000 95 D8 -0.09755 0.09755 0.000001000.00000 96 D9 0.12697 -0.12697 0.000001000.00000 97 D10 0.12810 -0.12810 0.000001000.00000 98 D11 0.13850 -0.13850 0.000001000.00000 99 D12 -0.04497 0.04497 0.000001000.00000 100 D13 -0.04384 0.04384 0.000001000.00000 101 D14 -0.03344 0.03344 0.000001000.00000 102 D15 0.04156 -0.04156 0.000001000.00000 103 D16 0.04269 -0.04269 0.000001000.00000 104 D17 0.05309 -0.05309 0.000001000.00000 105 D18 0.06665 -0.06665 0.000001000.00000 106 D19 0.06778 -0.06778 0.000001000.00000 107 D20 0.07818 -0.07818 0.000001000.00000 108 D21 0.00997 -0.00997 0.000001000.00000 109 D22 0.02233 -0.02233 0.000001000.00000 110 D23 -0.01553 0.01553 0.000001000.00000 111 D24 -0.02345 0.02345 0.000001000.00000 112 D25 -0.01109 0.01109 0.000001000.00000 113 D26 -0.04896 0.04896 0.000001000.00000 114 D27 -0.00508 0.00508 0.000001000.00000 115 D28 0.00729 -0.00729 0.000001000.00000 116 D29 -0.03058 0.03058 0.000001000.00000 117 D30 -0.04318 0.04318 0.000001000.00000 118 D31 -0.05529 0.05529 0.000001000.00000 119 D32 -0.00868 0.00868 0.000001000.00000 120 D33 -0.00104 0.00104 0.000001000.00000 121 D34 -0.04461 0.04461 0.000001000.00000 122 D35 0.05804 -0.05804 0.000001000.00000 123 D36 0.04429 -0.04429 0.000001000.00000 124 D37 0.00072 -0.00072 0.000001000.00000 125 D38 0.10337 -0.10337 0.000001000.00000 126 D39 0.13061 -0.13061 0.000001000.00000 127 D40 -0.04416 0.04416 0.000001000.00000 128 D41 0.04260 -0.04260 0.000001000.00000 129 D42 0.17652 -0.17652 0.000001000.00000 130 D43 0.00176 -0.00176 0.000001000.00000 131 D44 0.08851 -0.08851 0.000001000.00000 132 D45 0.11545 -0.11545 0.000001000.00000 133 D46 0.17719 -0.17719 0.000001000.00000 134 D47 -0.12163 0.12163 0.000001000.00000 135 D48 -0.12315 0.12315 0.000001000.00000 136 D49 -0.13403 0.13403 0.000001000.00000 137 D50 0.05141 -0.05141 0.000001000.00000 138 D51 0.04989 -0.04989 0.000001000.00000 139 D52 0.03901 -0.03901 0.000001000.00000 140 D53 -0.03453 0.03453 0.000001000.00000 141 D54 -0.03605 0.03605 0.000001000.00000 142 D55 -0.04693 0.04693 0.000001000.00000 143 D56 -0.06593 0.06593 0.000001000.00000 144 D57 -0.06745 0.06745 0.000001000.00000 145 D58 -0.07834 0.07834 0.000001000.00000 146 D59 -0.00772 0.00772 0.000001000.00000 147 D60 0.00016 -0.00016 0.000001000.00000 148 D61 0.02994 -0.02994 0.000001000.00000 149 D62 0.02286 -0.02286 0.000001000.00000 150 D63 0.03075 -0.03075 0.000001000.00000 151 D64 0.06053 -0.06053 0.000001000.00000 152 D65 0.00208 -0.00208 0.000001000.00000 153 D66 0.00997 -0.00997 0.000001000.00000 154 D67 0.03974 -0.03974 0.000001000.00000 155 D68 0.06825 -0.06825 0.000001000.00000 156 D69 0.01856 -0.01856 0.000001000.00000 157 D70 -0.00341 0.00341 0.000001000.00000 158 D71 0.00152 -0.00152 0.000001000.00000 159 D72 -0.01556 0.01556 0.000001000.00000 160 D73 -0.00784 0.00784 0.000001000.00000 161 D74 -0.00291 0.00291 0.000001000.00000 162 D75 -0.01999 0.01999 0.000001000.00000 163 D76 0.00975 -0.00975 0.000001000.00000 164 D77 0.01468 -0.01468 0.000001000.00000 165 D78 -0.00240 0.00240 0.000001000.00000 166 D79 0.05108 -0.05108 0.000001000.00000 167 D80 0.04241 -0.04241 0.000001000.00000 168 D81 0.02639 -0.02639 0.000001000.00000 169 D82 0.01772 -0.01772 0.000001000.00000 170 D83 0.20011 -0.20011 0.000001000.00000 171 D84 0.19143 -0.19143 0.000001000.00000 172 D85 -0.00944 0.00944 0.000001000.00000 173 D86 -0.04258 0.04258 0.000001000.00000 174 D87 0.11222 -0.11222 0.000001000.00000 175 D88 0.03124 -0.03124 0.000001000.00000 176 D89 -0.00190 0.00190 0.000001000.00000 177 D90 0.15291 -0.15291 0.000001000.00000 178 D91 -0.11934 0.11934 0.000001000.00000 179 D92 -0.15248 0.15248 0.000001000.00000 180 D93 0.00232 -0.00232 0.000001000.00000 181 D94 -0.09747 0.09747 0.000001000.00000 182 D95 0.06009 -0.06009 0.000001000.00000 183 D96 -0.04068 0.04068 0.000001000.00000 184 D97 -0.03376 0.03376 0.000001000.00000 185 D98 0.03949 -0.03949 0.000001000.00000 186 D99 0.03131 -0.03131 0.000001000.00000 187 D100 -0.04002 0.04002 0.000001000.00000 188 D101 -0.02314 0.02314 0.000001000.00000 189 D102 -0.20183 0.20183 0.000001000.00000 190 D103 -0.02976 0.02976 0.000001000.00000 191 D104 -0.01289 0.01289 0.000001000.00000 192 D105 -0.19158 0.19158 0.000001000.00000 193 D106 -0.06155 0.06155 0.000001000.00000 194 D107 -0.06411 0.06411 0.000001000.00000 195 D108 0.10154 -0.10154 0.000001000.00000 196 D109 0.09899 -0.09899 0.000001000.00000 RFO step: Lambda0=3.938010118D-02 Lambda=-8.81964515D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.03221258 RMS(Int)= 0.00137335 Iteration 2 RMS(Cart)= 0.00124705 RMS(Int)= 0.00070582 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00070582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75368 0.00401 0.00000 -0.01735 -0.01693 2.73675 R2 2.83114 0.00382 0.00000 -0.00875 -0.00849 2.82265 R3 2.08627 0.00201 0.00000 -0.00112 -0.00112 2.08515 R4 3.51934 -0.03045 0.00000 0.04604 0.04597 3.56531 R5 4.39329 -0.01429 0.00000 -0.07022 -0.07013 4.32316 R6 2.54635 0.00147 0.00000 0.00369 0.00468 2.55103 R7 2.07351 0.00029 0.00000 0.00111 0.00111 2.07462 R8 2.76107 0.00324 0.00000 -0.01327 -0.01427 2.74680 R9 2.07332 -0.00009 0.00000 0.00108 0.00108 2.07440 R10 5.15944 -0.00619 0.00000 -0.14915 -0.14821 5.01122 R11 2.83358 0.00399 0.00000 -0.00777 -0.00768 2.82590 R12 2.08579 0.00179 0.00000 -0.00161 -0.00161 2.08418 R13 3.52823 -0.02904 0.00000 0.05638 0.05578 3.58400 R14 4.37232 -0.01242 0.00000 -0.09416 -0.09495 4.27737 R15 2.88054 -0.00199 0.00000 -0.00091 -0.00045 2.88009 R16 2.12576 -0.00022 0.00000 0.00209 0.00209 2.12786 R17 2.12111 -0.00002 0.00000 0.00014 0.00014 2.12125 R18 2.12597 -0.00024 0.00000 0.00212 0.00212 2.12809 R19 2.12098 0.00000 0.00000 0.00009 0.00009 2.12107 R20 2.82801 0.00029 0.00000 -0.00107 -0.00107 2.82694 R21 2.81068 0.00793 0.00000 -0.01614 -0.01720 2.79349 R22 2.08260 0.00675 0.00000 -0.00486 -0.00478 2.07782 R23 2.64995 0.00326 0.00000 0.00006 -0.00028 2.64967 R24 2.30637 0.00138 0.00000 -0.00003 -0.00003 2.30633 R25 2.65057 0.00301 0.00000 0.00050 0.00022 2.65079 R26 2.82747 0.00010 0.00000 -0.00205 -0.00185 2.82562 R27 2.30632 0.00147 0.00000 0.00002 0.00002 2.30634 R28 2.08208 0.00755 0.00000 -0.00690 -0.00623 2.07586 A1 2.02699 -0.00104 0.00000 0.03589 0.03465 2.06164 A2 2.04537 -0.00093 0.00000 0.00571 0.00484 2.05021 A3 1.73280 0.00165 0.00000 -0.03424 -0.03428 1.69852 A4 1.55112 0.00005 0.00000 -0.03272 -0.03196 1.51916 A5 2.01105 -0.00072 0.00000 0.00517 0.00430 2.01535 A6 1.79730 0.00083 0.00000 -0.01985 -0.01870 1.77860 A7 2.27530 0.00379 0.00000 -0.00922 -0.00932 2.26598 A8 1.78028 0.00166 0.00000 -0.01778 -0.01806 1.76222 A9 1.46839 -0.00006 0.00000 -0.03184 -0.03160 1.43679 A10 2.03606 -0.00103 0.00000 0.00716 0.00627 2.04233 A11 2.08607 0.00013 0.00000 -0.00109 -0.00138 2.08470 A12 2.15584 0.00086 0.00000 -0.01118 -0.01125 2.14459 A13 2.02647 -0.00165 0.00000 0.00165 0.00155 2.02802 A14 2.14531 0.00076 0.00000 -0.01654 -0.01682 2.12849 A15 1.81115 0.00036 0.00000 0.02576 0.02539 1.83654 A16 2.10576 0.00076 0.00000 0.00976 0.00896 2.11472 A17 1.75782 0.00060 0.00000 -0.06608 -0.06515 1.69268 A18 2.02347 -0.00126 0.00000 0.03554 0.03462 2.05809 A19 2.04836 -0.00105 0.00000 0.00800 0.00687 2.05523 A20 1.73833 0.00246 0.00000 -0.03378 -0.03413 1.70421 A21 2.00988 -0.00067 0.00000 0.00531 0.00423 2.01411 A22 1.79162 0.00055 0.00000 -0.02495 -0.02372 1.76790 A23 2.27128 0.00350 0.00000 -0.01267 -0.01333 2.25795 A24 1.78298 0.00155 0.00000 -0.01604 -0.01614 1.76684 A25 1.46130 -0.00044 0.00000 -0.03694 -0.03641 1.42490 A26 1.95462 -0.00013 0.00000 0.00399 0.00344 1.95807 A27 1.91181 0.00026 0.00000 -0.00044 -0.00021 1.91160 A28 1.90759 -0.00011 0.00000 0.00448 0.00449 1.91208 A29 1.90319 -0.00065 0.00000 -0.00999 -0.00997 1.89322 A30 1.92901 0.00065 0.00000 0.00823 0.00849 1.93750 A31 1.85490 -0.00002 0.00000 -0.00694 -0.00700 1.84791 A32 1.95274 -0.00096 0.00000 0.00319 0.00283 1.95557 A33 1.91197 0.00061 0.00000 0.00003 0.00005 1.91202 A34 1.90875 0.00008 0.00000 0.00447 0.00458 1.91333 A35 1.90377 -0.00042 0.00000 -0.00962 -0.00953 1.89424 A36 1.92952 0.00088 0.00000 0.00839 0.00847 1.93799 A37 1.85444 -0.00014 0.00000 -0.00708 -0.00710 1.84734 A38 1.83820 -0.00158 0.00000 -0.01093 -0.01115 1.82705 A39 1.88494 0.00197 0.00000 -0.00252 -0.00316 1.88177 A40 1.74759 0.00517 0.00000 -0.06573 -0.06445 1.68314 A41 1.83679 -0.00026 0.00000 0.00107 0.00116 1.83795 A42 2.01158 -0.00063 0.00000 0.00973 0.00728 2.01886 A43 2.12082 -0.00390 0.00000 0.05469 0.05384 2.17466 A44 1.92629 -0.00089 0.00000 -0.00167 -0.00201 1.92427 A45 2.33840 -0.00011 0.00000 0.00055 0.00071 2.33911 A46 2.01850 0.00101 0.00000 0.00112 0.00128 2.01978 A47 1.89319 0.00190 0.00000 -0.00522 -0.00607 1.88712 A48 1.92578 -0.00107 0.00000 -0.00184 -0.00188 1.92389 A49 2.01832 0.00108 0.00000 0.00087 0.00089 2.01920 A50 2.33909 -0.00001 0.00000 0.00096 0.00098 2.34007 A51 1.88743 0.00059 0.00000 0.00130 0.00177 1.88920 A52 1.84061 -0.00137 0.00000 -0.00951 -0.01027 1.83034 A53 1.73031 0.00521 0.00000 -0.08425 -0.08272 1.64759 A54 1.83811 0.00026 0.00000 0.00233 0.00193 1.84004 A55 2.13315 -0.00274 0.00000 0.06336 0.06210 2.19526 A56 2.00855 -0.00141 0.00000 0.01032 0.00701 2.01556 A57 0.90850 -0.00811 0.00000 0.05233 0.05203 0.96054 A58 1.20754 -0.00556 0.00000 0.05147 0.04994 1.25747 A59 0.92182 -0.00821 0.00000 0.06732 0.06710 0.98891 D1 -0.78262 -0.00350 0.00000 0.05315 0.05374 -0.72887 D2 2.46467 -0.00320 0.00000 0.10544 0.10617 2.57084 D3 3.02581 0.00067 0.00000 -0.01677 -0.01682 3.00899 D4 -0.01009 0.00098 0.00000 0.03553 0.03561 0.02552 D5 1.12838 -0.00195 0.00000 0.02264 0.02294 1.15132 D6 -1.90752 -0.00164 0.00000 0.07493 0.07538 -1.83215 D7 1.58040 0.00063 0.00000 0.03664 0.03638 1.61679 D8 -1.45550 0.00093 0.00000 0.08893 0.08882 -1.36668 D9 0.74602 0.00369 0.00000 -0.05410 -0.05454 0.69147 D10 2.85946 0.00295 0.00000 -0.06413 -0.06468 2.79477 D11 -1.39782 0.00317 0.00000 -0.07009 -0.07060 -1.46842 D12 -3.04929 -0.00048 0.00000 0.01432 0.01453 -3.03475 D13 -0.93585 -0.00122 0.00000 0.00430 0.00439 -0.93145 D14 1.09006 -0.00100 0.00000 -0.00166 -0.00153 1.08853 D15 -1.12682 0.00166 0.00000 -0.01616 -0.01583 -1.14265 D16 0.98662 0.00092 0.00000 -0.02619 -0.02597 0.96065 D17 3.01253 0.00114 0.00000 -0.03215 -0.03189 2.98064 D18 -1.22362 0.00141 0.00000 -0.03451 -0.03427 -1.25789 D19 0.88982 0.00066 0.00000 -0.04454 -0.04441 0.84541 D20 2.91572 0.00089 0.00000 -0.05050 -0.05033 2.86540 D21 -2.98015 0.00017 0.00000 -0.01336 -0.01295 -2.99311 D22 -1.02432 -0.00002 0.00000 -0.01827 -0.01805 -1.04237 D23 1.21058 -0.00072 0.00000 0.00745 0.00777 1.21835 D24 -0.89067 -0.00009 0.00000 0.00659 0.00676 -0.88391 D25 1.06516 -0.00028 0.00000 0.00168 0.00167 1.06683 D26 -2.98312 -0.00098 0.00000 0.02739 0.02749 -2.95563 D27 1.19924 0.00008 0.00000 -0.00211 -0.00192 1.19731 D28 -3.12812 -0.00011 0.00000 -0.00702 -0.00702 -3.13514 D29 -0.89322 -0.00082 0.00000 0.01869 0.01880 -0.87441 D30 -1.96385 -0.00131 0.00000 0.02182 0.02250 -1.94134 D31 0.20322 -0.00064 0.00000 0.03465 0.03460 0.23782 D32 2.26888 -0.00037 0.00000 0.00952 0.00945 2.27833 D33 -0.00335 -0.00058 0.00000 0.00186 0.00181 -0.00154 D34 -3.03151 0.00071 0.00000 0.05255 0.05220 -2.97931 D35 -1.06364 0.00219 0.00000 -0.02195 -0.02096 -1.08460 D36 3.02790 -0.00095 0.00000 -0.05199 -0.05186 2.97604 D37 -0.00025 0.00033 0.00000 -0.00130 -0.00147 -0.00172 D38 1.96762 0.00181 0.00000 -0.07581 -0.07463 1.89298 D39 0.78991 0.00418 0.00000 -0.05392 -0.05422 0.73569 D40 -3.02143 -0.00037 0.00000 0.01873 0.01927 -3.00216 D41 -1.11642 0.00257 0.00000 -0.01784 -0.01786 -1.13429 D42 -2.46236 0.00293 0.00000 -0.10520 -0.10597 -2.56834 D43 0.00949 -0.00162 0.00000 -0.03255 -0.03249 -0.02300 D44 1.91449 0.00132 0.00000 -0.06913 -0.06962 1.84487 D45 1.04473 0.00375 0.00000 -0.07162 -0.07178 0.97295 D46 -3.00423 0.00503 0.00000 -0.10930 -0.10919 -3.11342 D47 -0.75910 -0.00434 0.00000 0.04735 0.04783 -0.71127 D48 -2.87293 -0.00361 0.00000 0.05764 0.05830 -2.81463 D49 1.38455 -0.00368 0.00000 0.06369 0.06429 1.44884 D50 3.03743 0.00026 0.00000 -0.02438 -0.02461 3.01282 D51 0.92360 0.00098 0.00000 -0.01409 -0.01414 0.90947 D52 -1.10211 0.00092 0.00000 -0.00804 -0.00815 -1.11026 D53 1.11558 -0.00161 0.00000 0.00687 0.00629 1.12186 D54 -0.99825 -0.00089 0.00000 0.01717 0.01676 -0.98149 D55 -3.02396 -0.00095 0.00000 0.02322 0.02274 -3.00122 D56 1.22625 -0.00086 0.00000 0.03377 0.03332 1.25957 D57 -0.88758 -0.00013 0.00000 0.04407 0.04379 -0.84379 D58 -2.91329 -0.00020 0.00000 0.05011 0.04978 -2.86351 D59 1.00450 -0.00002 0.00000 0.00541 0.00605 1.01055 D60 2.96402 -0.00010 0.00000 0.00417 0.00421 2.96823 D61 -1.23631 0.00002 0.00000 -0.02214 -0.02206 -1.25837 D62 -1.08136 0.00029 0.00000 -0.01280 -0.01241 -1.09377 D63 0.87817 0.00020 0.00000 -0.01403 -0.01425 0.86391 D64 2.96101 0.00032 0.00000 -0.04034 -0.04052 2.92049 D65 3.11429 0.00022 0.00000 -0.00313 -0.00274 3.11156 D66 -1.20937 0.00014 0.00000 -0.00436 -0.00458 -1.21395 D67 0.87348 0.00025 0.00000 -0.03067 -0.03084 0.84263 D68 -0.23127 -0.00025 0.00000 -0.05084 -0.05064 -0.28191 D69 -2.28763 -0.00008 0.00000 -0.02086 -0.02095 -2.30858 D70 0.00700 0.00010 0.00000 0.00421 0.00408 0.01108 D71 -2.11117 0.00024 0.00000 0.00866 0.00867 -2.10251 D72 2.13900 0.00015 0.00000 0.01812 0.01810 2.15710 D73 2.12580 -0.00010 0.00000 -0.00057 -0.00075 2.12505 D74 0.00763 0.00004 0.00000 0.00387 0.00383 0.01146 D75 -2.02539 -0.00005 0.00000 0.01333 0.01327 -2.01212 D76 -2.12445 -0.00013 0.00000 -0.01017 -0.01030 -2.13475 D77 2.04056 0.00001 0.00000 -0.00572 -0.00571 2.03485 D78 0.00755 -0.00008 0.00000 0.00373 0.00372 0.01127 D79 1.92821 0.00078 0.00000 -0.04234 -0.04313 1.88508 D80 -1.21289 -0.00029 0.00000 -0.05035 -0.05094 -1.26383 D81 -0.06143 -0.00064 0.00000 -0.03538 -0.03544 -0.09687 D82 3.08065 -0.00172 0.00000 -0.04339 -0.04324 3.03741 D83 -2.44696 0.00573 0.00000 -0.12304 -0.12299 -2.56995 D84 0.69512 0.00466 0.00000 -0.13104 -0.13080 0.56433 D85 0.01257 0.00037 0.00000 0.00842 0.00799 0.02057 D86 -1.94862 0.00155 0.00000 0.01759 0.01801 -1.93061 D87 1.99934 0.00611 0.00000 -0.06326 -0.06412 1.93521 D88 1.96935 -0.00071 0.00000 -0.00456 -0.00544 1.96391 D89 0.00816 0.00047 0.00000 0.00461 0.00458 0.01273 D90 -2.32707 0.00503 0.00000 -0.07624 -0.07756 -2.40463 D91 -1.98740 -0.00567 0.00000 0.06338 0.06379 -1.92361 D92 2.33459 -0.00449 0.00000 0.07255 0.07381 2.40840 D93 -0.00064 0.00008 0.00000 -0.00831 -0.00833 -0.00896 D94 -1.96174 -0.00092 0.00000 0.04742 0.04697 -1.91477 D95 2.06887 0.00456 0.00000 -0.02616 -0.02917 2.03970 D96 0.09263 0.00070 0.00000 0.05315 0.05306 0.14569 D97 -3.04936 0.00156 0.00000 0.05954 0.05929 -2.99007 D98 -0.08711 -0.00037 0.00000 -0.05004 -0.05000 -0.13711 D99 3.05384 -0.00125 0.00000 -0.05560 -0.05567 2.99817 D100 -1.94664 -0.00034 0.00000 0.02901 0.02908 -1.91756 D101 0.04737 -0.00014 0.00000 0.02742 0.02752 0.07489 D102 2.44909 -0.00511 0.00000 0.13024 0.12957 2.57866 D103 1.19576 0.00077 0.00000 0.03598 0.03619 1.23195 D104 -3.09342 0.00096 0.00000 0.03438 0.03463 -3.05878 D105 -0.69170 -0.00401 0.00000 0.13720 0.13668 -0.55502 D106 -1.50243 -0.00095 0.00000 0.04415 0.04779 -1.45464 D107 -2.06482 -0.00352 0.00000 0.03284 0.03568 -2.02914 D108 2.51584 0.00343 0.00000 -0.04397 -0.04290 2.47294 D109 1.95345 0.00086 0.00000 -0.05528 -0.05501 1.89844 Item Value Threshold Converged? Maximum Force 0.030448 0.000450 NO RMS Force 0.004062 0.000300 NO Maximum Displacement 0.159396 0.001800 NO RMS Displacement 0.032028 0.001200 NO Predicted change in Energy= 1.273906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303440 1.318199 0.085791 2 6 0 -2.351035 0.674759 -0.679640 3 6 0 -2.362749 -0.675103 -0.689121 4 6 0 -1.313892 -1.331283 0.073849 5 6 0 -0.973230 -0.773788 1.418981 6 6 0 -0.958694 0.750211 1.423558 7 1 0 -1.207423 2.413786 -0.003623 8 1 0 -2.991672 1.280880 -1.333447 9 1 0 -3.021307 -1.245686 -1.356754 10 1 0 -1.215914 -2.425512 -0.023385 11 1 0 0.044053 -1.141246 1.732058 12 1 0 -1.692225 -1.171720 2.183666 13 1 0 0.068700 1.097441 1.726991 14 1 0 -1.661136 1.157554 2.198462 15 6 0 0.151989 0.743127 -0.968047 16 6 0 1.365262 1.149450 -0.192969 17 8 0 1.988756 0.021443 0.359172 18 6 0 1.366982 -1.121360 -0.165306 19 6 0 0.160432 -0.735073 -0.959538 20 1 0 -0.080640 1.361106 -1.847232 21 8 0 1.903368 2.219691 0.040585 22 8 0 1.902494 -2.184938 0.102188 23 1 0 -0.069167 -1.383582 -1.815935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448224 0.000000 3 C 2.386603 1.349946 0.000000 4 C 2.649530 2.380675 1.453546 0.000000 5 C 2.502568 2.898421 2.526776 1.495403 0.000000 6 C 1.493681 2.523440 2.909691 2.506092 1.524075 7 H 1.103414 2.188392 3.368370 3.747382 3.498468 8 H 2.205845 1.097844 2.153269 3.408639 3.983921 9 H 3.406686 2.143795 1.097724 2.229174 3.481668 10 H 3.746325 3.366133 2.195989 1.102901 2.206243 11 H 3.251893 3.853649 3.445590 2.151694 1.126014 12 H 3.279014 3.470164 2.991511 2.149401 1.122519 13 H 2.150591 3.438844 3.858944 3.247020 2.163790 14 H 2.148752 2.998754 3.491279 3.290724 2.193374 15 C 1.886679 2.520512 2.900531 2.745456 3.043855 16 C 2.688523 3.777968 4.180099 3.661024 3.430127 17 O 3.548925 4.509959 4.529866 3.580329 3.244833 18 C 3.625694 4.161037 3.792680 2.699694 2.847343 19 C 2.729755 2.893689 2.538339 1.896573 2.635155 20 H 2.287719 2.643678 3.270380 3.529932 4.002829 21 O 3.331419 4.583174 5.206924 4.791793 4.374438 22 O 4.748712 5.184750 4.593264 3.327863 3.463391 23 H 3.526984 3.276410 2.651825 2.263485 3.413775 6 7 8 9 10 6 C 0.000000 7 H 2.205945 0.000000 8 H 3.466365 2.497088 0.000000 9 H 3.996012 4.302658 2.526847 0.000000 10 H 3.499289 4.839345 4.313573 2.535608 0.000000 11 H 2.162935 4.149342 4.947691 4.352942 2.513650 12 H 2.193092 4.227898 4.480390 3.782395 2.582623 13 H 1.126134 2.521166 4.331951 4.954581 4.138266 14 H 1.122421 2.575491 3.776231 4.501688 4.239480 15 C 2.636938 2.359919 3.210187 3.765139 3.578242 16 C 2.858903 2.872822 4.505645 5.131574 4.412661 17 O 3.217371 4.008801 5.408863 5.445249 4.050166 18 C 3.381721 4.376181 5.112061 4.548855 2.896947 19 C 3.022856 3.563722 3.760270 3.246840 2.372402 20 H 3.441256 2.403470 2.957113 3.960233 4.353589 21 O 3.501912 3.117155 5.170179 6.181732 5.595705 22 O 4.306683 5.552571 6.166507 5.220587 3.130194 23 H 3.979780 4.358911 3.984117 2.990818 2.369363 11 12 13 14 15 11 H 0.000000 12 H 1.794308 0.000000 13 H 2.238829 2.908351 0.000000 14 H 2.899946 2.329529 1.793943 0.000000 15 C 3.294402 4.123235 2.719505 3.672323 0.000000 16 C 3.270873 4.514915 2.317331 3.857213 1.495953 17 O 2.649251 4.278088 2.591392 4.242104 2.378245 18 C 2.313120 3.857325 3.192084 4.466581 2.365779 19 C 2.724557 3.674607 3.253300 4.107690 1.478249 20 H 4.369054 5.025988 3.587045 4.348223 1.099537 21 O 4.196907 5.387277 2.733023 4.300030 2.502980 22 O 2.683202 4.275649 4.095949 5.316586 3.575366 23 H 3.558061 4.321576 4.327448 5.010702 2.300155 16 17 18 19 20 16 C 0.000000 17 O 1.402142 0.000000 18 C 2.270979 1.402740 0.000000 19 C 2.364460 2.377830 1.495253 0.000000 20 H 2.207265 3.308371 3.329733 2.289123 0.000000 21 O 1.220459 2.222854 3.390092 3.573332 2.870072 22 O 3.390263 2.222971 1.220461 2.502829 4.506384 23 H 3.332845 3.307602 2.203601 1.098497 2.744890 21 22 23 21 O 0.000000 22 O 4.405060 0.000000 23 H 4.507897 2.865103 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 -1.245672 1.335609 0.136998 2 6 0 -2.331819 0.724742 -0.600891 3 6 0 -2.369223 -0.624314 -0.632554 4 6 0 -1.306319 -1.312635 0.081060 5 6 0 -0.907455 -0.784933 1.422205 6 6 0 -0.864136 0.738240 1.451784 7 1 0 -1.132341 2.430660 0.062549 8 1 0 -2.983880 1.353699 -1.220964 9 1 0 -3.061790 -1.171121 -1.285509 10 1 0 -1.232448 -2.406605 -0.037955 11 1 0 0.113269 -1.176216 1.692254 12 1 0 -1.606052 -1.182987 2.205507 13 1 0 0.179774 1.061403 1.723804 14 1 0 -1.530699 1.144726 2.258190 15 6 0 0.160160 0.752618 -0.978042 16 6 0 1.407740 1.123264 -0.240451 17 8 0 2.029239 -0.025332 0.269912 18 6 0 1.367783 -1.147339 -0.250910 19 6 0 0.141129 -0.725415 -0.994605 20 1 0 -0.092045 1.389939 -1.837807 21 8 0 1.973851 2.179319 -0.008527 22 8 0 1.892424 -2.224972 -0.020723 23 1 0 -0.131030 -1.354633 -1.852924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596815 0.9036575 0.6842120 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.1908878031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003007 -0.003406 0.003836 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.818213506967E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9983 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 0.050650269 -0.010508719 -0.030058729 2 6 -0.008855483 0.002771139 -0.003030958 3 6 -0.003988709 -0.001620951 -0.000926310 4 6 0.046187343 0.013494468 -0.029020211 5 6 -0.004913027 0.000670324 0.007071209 6 6 -0.004381022 -0.001507253 0.007615527 7 1 -0.003018100 0.002978978 0.002658102 8 1 -0.002583748 0.001013735 0.002718479 9 1 -0.001074399 -0.002990321 0.003834791 10 1 -0.002999486 -0.002666367 0.002078162 11 1 -0.001479765 -0.001731893 0.001387207 12 1 -0.001638942 0.001943834 -0.000555611 13 1 -0.001423158 0.001575205 0.001441240 14 1 -0.001747064 -0.001935598 -0.000553042 15 6 -0.037724054 0.021751016 0.029874970 16 6 0.001374186 0.002008487 -0.003595771 17 8 0.004281899 -0.000303773 -0.002641894 18 6 0.001553146 -0.001325239 -0.003621009 19 6 -0.038995725 -0.024523203 0.030594790 20 1 0.005381162 -0.006798600 -0.007673054 21 8 -0.000580589 0.001910140 0.001230153 22 8 -0.000387242 -0.002011548 0.001188170 23 1 0.006362507 0.007806140 -0.010016212 ------------------------------------------------------------------- Cartesian Forces: Max 0.050650269 RMS 0.013922087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024069706 RMS 0.003568959 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 --- 0.00060 0.00155 0.00317 0.00804 0.00870 Eigenvalues --- 0.01033 0.01127 0.01349 0.01467 0.01503 Eigenvalues --- 0.01793 0.02116 0.02174 0.02817 0.02971 Eigenvalues --- 0.03022 0.03239 0.03249 0.03339 0.03446 Eigenvalues --- 0.03632 0.03799 0.04158 0.04612 0.04970 Eigenvalues --- 0.05414 0.06136 0.06469 0.07003 0.07110 Eigenvalues --- 0.07169 0.08407 0.09813 0.10150 0.10479 Eigenvalues --- 0.12080 0.14005 0.14810 0.16453 0.21156 Eigenvalues --- 0.25310 0.25980 0.28721 0.30355 0.31639 Eigenvalues --- 0.31997 0.32065 0.32144 0.33900 0.34431 Eigenvalues --- 0.35254 0.35915 0.37237 0.37377 0.37804 Eigenvalues --- 0.38939 0.40772 0.40858 0.48717 0.57124 Eigenvalues --- 0.67881 1.18441 1.192681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 D102 D83 D105 1 0.24424 0.23867 0.20409 -0.20156 0.19735 D84 R10 D46 D42 D2 1 -0.19663 -0.18296 -0.18293 -0.18016 0.17711 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04975 -0.04975 -0.03674 0.00060 2 R2 0.02674 -0.02674 -0.00010 0.00155 3 R3 0.00897 -0.00897 -0.00083 0.00317 4 R4 -0.23867 0.23867 -0.00084 0.00804 5 R5 0.02784 -0.02784 0.00109 0.00870 6 R6 -0.01182 0.01182 -0.00700 0.01033 7 R7 -0.00304 0.00304 -0.00233 0.01127 8 R8 0.03499 -0.03499 0.00175 0.01349 9 R9 -0.00298 0.00298 0.00195 0.01467 10 R10 0.18296 -0.18296 0.00476 0.01503 11 R11 0.02233 -0.02233 -0.00409 0.01793 12 R12 0.00923 -0.00923 -0.00531 0.02116 13 R13 -0.24424 0.24424 -0.00113 0.02174 14 R14 0.05746 -0.05746 -0.00057 0.02817 15 R15 -0.00180 0.00180 0.00243 0.02971 16 R16 -0.00311 0.00311 -0.00045 0.03022 17 R17 -0.00234 0.00234 0.00007 0.03239 18 R18 -0.00316 0.00316 -0.00094 0.03249 19 R19 -0.00230 0.00230 0.00022 0.03339 20 R20 0.00763 -0.00763 -0.00026 0.03446 21 R21 0.05277 -0.05277 0.00356 0.03632 22 R22 0.01738 -0.01738 -0.00189 0.03799 23 R23 0.00066 -0.00066 -0.00193 0.04158 24 R24 0.00015 -0.00015 -0.00062 0.04612 25 R25 0.00005 -0.00005 -0.00136 0.04970 26 R26 0.00777 -0.00777 0.00205 0.05414 27 R27 0.00015 -0.00015 -0.00241 0.06136 28 R28 0.01865 -0.01865 0.00090 0.06469 29 A1 -0.06540 0.06540 -0.00121 0.07003 30 A2 -0.01596 0.01596 -0.00042 0.07110 31 A3 0.06840 -0.06840 0.00069 0.07169 32 A4 0.05825 -0.05825 -0.00728 0.08407 33 A5 -0.01427 0.01427 -0.00032 0.09813 34 A6 0.05578 -0.05578 -0.00078 0.10150 35 A7 0.05342 -0.05342 -0.00057 0.10479 36 A8 0.04040 -0.04040 0.00148 0.12080 37 A9 0.05174 -0.05174 -0.00069 0.14005 38 A10 -0.02416 0.02416 -0.00033 0.14810 39 A11 0.00257 -0.00257 0.00170 0.16453 40 A12 0.02785 -0.02785 -0.00008 0.21156 41 A13 -0.00897 0.00897 0.00027 0.25310 42 A14 0.03273 -0.03273 0.00373 0.25980 43 A15 -0.03352 0.03352 -0.00222 0.28721 44 A16 -0.01750 0.01750 -0.00071 0.30355 45 A17 0.08060 -0.08060 0.00086 0.31639 46 A18 -0.06428 0.06428 0.00020 0.31997 47 A19 -0.02037 0.02037 -0.00051 0.32065 48 A20 0.06734 -0.06734 0.00031 0.32144 49 A21 -0.01177 0.01177 0.00002 0.33900 50 A22 0.06366 -0.06366 0.00009 0.34431 51 A23 0.06233 -0.06233 0.00006 0.35254 52 A24 0.03487 -0.03487 -0.00049 0.35915 53 A25 0.05172 -0.05172 -0.00164 0.37237 54 A26 -0.01589 0.01589 0.00166 0.37377 55 A27 0.00059 -0.00059 -0.00044 0.37804 56 A28 -0.00101 0.00101 0.00111 0.38939 57 A29 0.01066 -0.01066 -0.00145 0.40772 58 A30 -0.00161 0.00161 -0.00009 0.40858 59 A31 0.00887 -0.00887 0.00231 0.48717 60 A32 -0.01147 0.01147 0.00275 0.57124 61 A33 -0.00114 0.00114 0.00236 0.67881 62 A34 -0.00197 0.00197 -0.00004 1.18441 63 A35 0.00877 -0.00877 0.00184 1.19268 64 A36 -0.00250 0.00250 0.000001000.00000 65 A37 0.00966 -0.00966 0.000001000.00000 66 A38 0.01647 -0.01647 0.000001000.00000 67 A39 0.01095 -0.01095 0.000001000.00000 68 A40 0.13364 -0.13364 0.000001000.00000 69 A41 -0.00698 0.00698 0.000001000.00000 70 A42 -0.02024 0.02024 0.000001000.00000 71 A43 -0.09548 0.09548 0.000001000.00000 72 A44 0.00468 -0.00468 0.000001000.00000 73 A45 -0.00413 0.00413 0.000001000.00000 74 A46 -0.00058 0.00058 0.000001000.00000 75 A47 0.01144 -0.01144 0.000001000.00000 76 A48 0.00457 -0.00457 0.000001000.00000 77 A49 -0.00034 0.00034 0.000001000.00000 78 A50 -0.00427 0.00427 0.000001000.00000 79 A51 0.00151 -0.00151 0.000001000.00000 80 A52 0.01240 -0.01240 0.000001000.00000 81 A53 0.15047 -0.15047 0.000001000.00000 82 A54 -0.00712 0.00712 0.000001000.00000 83 A55 -0.09877 0.09877 0.000001000.00000 84 A56 -0.01605 0.01605 0.000001000.00000 85 A57 -0.12649 0.12649 0.000001000.00000 86 A58 -0.10149 0.10149 0.000001000.00000 87 A59 -0.14161 0.14161 0.000001000.00000 88 D1 -0.13210 0.13210 0.000001000.00000 89 D2 -0.17711 0.17711 0.000001000.00000 90 D3 0.03668 -0.03668 0.000001000.00000 91 D4 -0.00833 0.00833 0.000001000.00000 92 D5 -0.04539 0.04539 0.000001000.00000 93 D6 -0.09040 0.09040 0.000001000.00000 94 D7 -0.05578 0.05578 0.000001000.00000 95 D8 -0.10079 0.10079 0.000001000.00000 96 D9 0.13042 -0.13042 0.000001000.00000 97 D10 0.13323 -0.13323 0.000001000.00000 98 D11 0.14309 -0.14309 0.000001000.00000 99 D12 -0.03515 0.03515 0.000001000.00000 100 D13 -0.03235 0.03235 0.000001000.00000 101 D14 -0.02249 0.02249 0.000001000.00000 102 D15 0.03865 -0.03865 0.000001000.00000 103 D16 0.04146 -0.04146 0.000001000.00000 104 D17 0.05131 -0.05131 0.000001000.00000 105 D18 0.06213 -0.06213 0.000001000.00000 106 D19 0.06494 -0.06494 0.000001000.00000 107 D20 0.07480 -0.07480 0.000001000.00000 108 D21 0.01876 -0.01876 0.000001000.00000 109 D22 0.02280 -0.02280 0.000001000.00000 110 D23 -0.01227 0.01227 0.000001000.00000 111 D24 -0.01305 0.01305 0.000001000.00000 112 D25 -0.00900 0.00900 0.000001000.00000 113 D26 -0.04408 0.04408 0.000001000.00000 114 D27 0.00470 -0.00470 0.000001000.00000 115 D28 0.00874 -0.00874 0.000001000.00000 116 D29 -0.02633 0.02633 0.000001000.00000 117 D30 -0.04198 0.04198 0.000001000.00000 118 D31 -0.04884 0.04884 0.000001000.00000 119 D32 -0.00843 0.00843 0.000001000.00000 120 D33 -0.00207 0.00207 0.000001000.00000 121 D34 -0.04276 0.04276 0.000001000.00000 122 D35 0.05146 -0.05146 0.000001000.00000 123 D36 0.04191 -0.04191 0.000001000.00000 124 D37 0.00122 -0.00122 0.000001000.00000 125 D38 0.09544 -0.09544 0.000001000.00000 126 D39 0.13474 -0.13474 0.000001000.00000 127 D40 -0.03493 0.03493 0.000001000.00000 128 D41 0.03955 -0.03955 0.000001000.00000 129 D42 0.18016 -0.18016 0.000001000.00000 130 D43 0.01048 -0.01048 0.000001000.00000 131 D44 0.08496 -0.08496 0.000001000.00000 132 D45 0.12460 -0.12460 0.000001000.00000 133 D46 0.18293 -0.18293 0.000001000.00000 134 D47 -0.12485 0.12485 0.000001000.00000 135 D48 -0.12834 0.12834 0.000001000.00000 136 D49 -0.13877 0.13877 0.000001000.00000 137 D50 0.04322 -0.04322 0.000001000.00000 138 D51 0.03974 -0.03974 0.000001000.00000 139 D52 0.02930 -0.02930 0.000001000.00000 140 D53 -0.02919 0.02919 0.000001000.00000 141 D54 -0.03268 0.03268 0.000001000.00000 142 D55 -0.04311 0.04311 0.000001000.00000 143 D56 -0.05997 0.05997 0.000001000.00000 144 D57 -0.06346 0.06346 0.000001000.00000 145 D58 -0.07389 0.07389 0.000001000.00000 146 D59 -0.00709 0.00709 0.000001000.00000 147 D60 -0.00878 0.00878 0.000001000.00000 148 D61 0.02833 -0.02833 0.000001000.00000 149 D62 0.02239 -0.02239 0.000001000.00000 150 D63 0.02071 -0.02071 0.000001000.00000 151 D64 0.05782 -0.05782 0.000001000.00000 152 D65 0.00170 -0.00170 0.000001000.00000 153 D66 0.00001 -0.00001 0.000001000.00000 154 D67 0.03712 -0.03712 0.000001000.00000 155 D68 0.06337 -0.06337 0.000001000.00000 156 D69 0.02043 -0.02043 0.000001000.00000 157 D70 -0.00367 0.00367 0.000001000.00000 158 D71 -0.00087 0.00087 0.000001000.00000 159 D72 -0.01633 0.01633 0.000001000.00000 160 D73 -0.00582 0.00582 0.000001000.00000 161 D74 -0.00302 0.00302 0.000001000.00000 162 D75 -0.01847 0.01847 0.000001000.00000 163 D76 0.01029 -0.01029 0.000001000.00000 164 D77 0.01309 -0.01309 0.000001000.00000 165 D78 -0.00237 0.00237 0.000001000.00000 166 D79 0.04277 -0.04277 0.000001000.00000 167 D80 0.03784 -0.03784 0.000001000.00000 168 D81 0.02661 -0.02661 0.000001000.00000 169 D82 0.02169 -0.02169 0.000001000.00000 170 D83 0.20156 -0.20156 0.000001000.00000 171 D84 0.19663 -0.19663 0.000001000.00000 172 D85 -0.01053 0.01053 0.000001000.00000 173 D86 -0.02197 0.02197 0.000001000.00000 174 D87 0.13756 -0.13756 0.000001000.00000 175 D88 0.00953 -0.00953 0.000001000.00000 176 D89 -0.00190 0.00190 0.000001000.00000 177 D90 0.15763 -0.15763 0.000001000.00000 178 D91 -0.14327 0.14327 0.000001000.00000 179 D92 -0.15470 0.15470 0.000001000.00000 180 D93 0.00483 -0.00483 0.000001000.00000 181 D94 -0.08663 0.08663 0.000001000.00000 182 D95 0.07983 -0.07983 0.000001000.00000 183 D96 -0.04045 0.04045 0.000001000.00000 184 D97 -0.03650 0.03650 0.000001000.00000 185 D98 0.03933 -0.03933 0.000001000.00000 186 D99 0.03393 -0.03393 0.000001000.00000 187 D100 -0.02730 0.02730 0.000001000.00000 188 D101 -0.02334 0.02334 0.000001000.00000 189 D102 -0.20409 0.20409 0.000001000.00000 190 D103 -0.02056 0.02056 0.000001000.00000 191 D104 -0.01660 0.01660 0.000001000.00000 192 D105 -0.19735 0.19735 0.000001000.00000 193 D106 -0.09090 0.09090 0.000001000.00000 194 D107 -0.08502 0.08502 0.000001000.00000 195 D108 0.08397 -0.08397 0.000001000.00000 196 D109 0.08984 -0.08984 0.000001000.00000 RFO step: Lambda0=3.704244197D-02 Lambda=-7.77171157D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.02758983 RMS(Int)= 0.00104278 Iteration 2 RMS(Cart)= 0.00093683 RMS(Int)= 0.00055204 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00055204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73675 0.00589 0.00000 -0.01101 -0.01062 2.72612 R2 2.82265 0.00577 0.00000 -0.00436 -0.00417 2.81848 R3 2.08515 0.00248 0.00000 0.00034 0.00034 2.08550 R4 3.56531 -0.02407 0.00000 0.01754 0.01751 3.58282 R5 4.32316 -0.00979 0.00000 -0.09217 -0.09198 4.23118 R6 2.55103 0.00115 0.00000 0.00564 0.00654 2.55757 R7 2.07462 0.00045 0.00000 0.00064 0.00064 2.07527 R8 2.74680 0.00283 0.00000 -0.00882 -0.00978 2.73702 R9 2.07440 -0.00013 0.00000 0.00066 0.00066 2.07506 R10 5.01122 -0.00342 0.00000 -0.17410 -0.17339 4.83784 R11 2.82590 0.00541 0.00000 -0.00385 -0.00387 2.82203 R12 2.08418 0.00220 0.00000 -0.00007 -0.00007 2.08411 R13 3.58400 -0.02271 0.00000 0.02754 0.02703 3.61103 R14 4.27737 -0.00849 0.00000 -0.12211 -0.12257 4.15480 R15 2.88009 -0.00134 0.00000 -0.00124 -0.00101 2.87907 R16 2.12786 -0.00039 0.00000 0.00129 0.00129 2.12914 R17 2.12125 -0.00002 0.00000 -0.00011 -0.00011 2.12114 R18 2.12809 -0.00042 0.00000 0.00128 0.00128 2.12937 R19 2.12107 0.00001 0.00000 -0.00016 -0.00016 2.12091 R20 2.82694 0.00043 0.00000 -0.00044 -0.00049 2.82646 R21 2.79349 0.00890 0.00000 -0.01196 -0.01296 2.78053 R22 2.07782 0.00489 0.00000 -0.00365 -0.00369 2.07413 R23 2.64967 0.00415 0.00000 0.00053 0.00041 2.65008 R24 2.30633 0.00165 0.00000 -0.00022 -0.00022 2.30611 R25 2.65079 0.00383 0.00000 0.00097 0.00087 2.65166 R26 2.82562 0.00031 0.00000 -0.00156 -0.00145 2.82417 R27 2.30634 0.00184 0.00000 -0.00013 -0.00013 2.30621 R28 2.07586 0.00518 0.00000 -0.00568 -0.00520 2.07065 A1 2.06164 -0.00197 0.00000 0.02452 0.02376 2.08540 A2 2.05021 -0.00070 0.00000 0.00134 0.00121 2.05142 A3 1.69852 0.00168 0.00000 -0.02869 -0.02884 1.66968 A4 1.51916 0.00034 0.00000 -0.03111 -0.03062 1.48854 A5 2.01535 -0.00062 0.00000 0.00028 -0.00001 2.01534 A6 1.77860 0.00236 0.00000 -0.01195 -0.01120 1.76740 A7 2.26598 0.00468 0.00000 0.00071 0.00059 2.26657 A8 1.76222 0.00162 0.00000 -0.00414 -0.00435 1.75786 A9 1.43679 0.00044 0.00000 -0.01600 -0.01581 1.42098 A10 2.04233 -0.00145 0.00000 0.00485 0.00411 2.04644 A11 2.08470 0.00025 0.00000 -0.00163 -0.00174 2.08295 A12 2.14459 0.00118 0.00000 -0.00910 -0.00900 2.13559 A13 2.02802 -0.00073 0.00000 0.00084 0.00095 2.02896 A14 2.12849 0.00099 0.00000 -0.01263 -0.01266 2.11583 A15 1.83654 0.00057 0.00000 0.02363 0.02335 1.85990 A16 2.11472 -0.00034 0.00000 0.00649 0.00580 2.12051 A17 1.69268 0.00045 0.00000 -0.05178 -0.05094 1.64173 A18 2.05809 -0.00172 0.00000 0.02526 0.02476 2.08285 A19 2.05523 -0.00114 0.00000 0.00265 0.00218 2.05742 A20 1.70421 0.00226 0.00000 -0.03042 -0.03083 1.67338 A21 2.01411 -0.00057 0.00000 0.00086 0.00047 2.01458 A22 1.76790 0.00218 0.00000 -0.01648 -0.01563 1.75228 A23 2.25795 0.00450 0.00000 -0.00218 -0.00271 2.25525 A24 1.76684 0.00147 0.00000 -0.00234 -0.00241 1.76443 A25 1.42490 0.00006 0.00000 -0.01999 -0.01949 1.40540 A26 1.95807 -0.00028 0.00000 0.00315 0.00280 1.96087 A27 1.91160 0.00046 0.00000 -0.00143 -0.00127 1.91034 A28 1.91208 -0.00015 0.00000 0.00313 0.00312 1.91520 A29 1.89322 -0.00056 0.00000 -0.00755 -0.00757 1.88565 A30 1.93750 0.00063 0.00000 0.00662 0.00683 1.94433 A31 1.84791 -0.00009 0.00000 -0.00460 -0.00464 1.84327 A32 1.95557 -0.00092 0.00000 0.00255 0.00244 1.95801 A33 1.91202 0.00075 0.00000 -0.00085 -0.00089 1.91113 A34 1.91333 0.00003 0.00000 0.00299 0.00304 1.91637 A35 1.89424 -0.00039 0.00000 -0.00726 -0.00727 1.88697 A36 1.93799 0.00076 0.00000 0.00671 0.00676 1.94476 A37 1.84734 -0.00017 0.00000 -0.00477 -0.00476 1.84258 A38 1.82705 -0.00063 0.00000 0.00562 0.00534 1.83240 A39 1.88177 0.00133 0.00000 -0.00153 -0.00198 1.87979 A40 1.68314 0.00502 0.00000 -0.06195 -0.06089 1.62224 A41 1.83795 -0.00011 0.00000 0.00092 0.00113 1.83909 A42 2.01886 -0.00075 0.00000 0.00350 0.00240 2.02126 A43 2.17466 -0.00362 0.00000 0.04107 0.04006 2.21472 A44 1.92427 -0.00097 0.00000 -0.00249 -0.00279 1.92148 A45 2.33911 -0.00026 0.00000 0.00065 0.00078 2.33989 A46 2.01978 0.00122 0.00000 0.00178 0.00192 2.02170 A47 1.88712 0.00189 0.00000 -0.00404 -0.00453 1.88259 A48 1.92389 -0.00102 0.00000 -0.00231 -0.00237 1.92152 A49 2.01920 0.00121 0.00000 0.00142 0.00143 2.02063 A50 2.34007 -0.00020 0.00000 0.00084 0.00086 2.34093 A51 1.88920 0.00022 0.00000 0.00396 0.00445 1.89365 A52 1.83034 -0.00051 0.00000 0.00643 0.00558 1.83592 A53 1.64759 0.00492 0.00000 -0.08251 -0.08113 1.56646 A54 1.84004 0.00022 0.00000 0.00178 0.00157 1.84161 A55 2.19526 -0.00267 0.00000 0.04801 0.04647 2.24172 A56 2.01556 -0.00114 0.00000 0.00532 0.00361 2.01917 A57 0.96054 -0.00722 0.00000 0.04752 0.04723 1.00777 A58 1.25747 -0.00468 0.00000 0.05533 0.05401 1.31148 A59 0.98891 -0.00719 0.00000 0.06473 0.06450 1.05341 D1 -0.72887 -0.00479 0.00000 0.04004 0.04041 -0.68847 D2 2.57084 -0.00477 0.00000 0.08076 0.08122 2.65206 D3 3.00899 0.00105 0.00000 -0.00484 -0.00480 3.00419 D4 0.02552 0.00107 0.00000 0.03587 0.03602 0.06154 D5 1.15132 -0.00161 0.00000 0.01623 0.01646 1.16778 D6 -1.83215 -0.00159 0.00000 0.05694 0.05728 -1.77487 D7 1.61679 0.00027 0.00000 0.03027 0.03011 1.64690 D8 -1.36668 0.00028 0.00000 0.07098 0.07093 -1.29576 D9 0.69147 0.00462 0.00000 -0.04271 -0.04290 0.64857 D10 2.79477 0.00403 0.00000 -0.05078 -0.05108 2.74370 D11 -1.46842 0.00427 0.00000 -0.05530 -0.05559 -1.52402 D12 -3.03475 -0.00112 0.00000 0.00143 0.00159 -3.03316 D13 -0.93145 -0.00171 0.00000 -0.00664 -0.00658 -0.93804 D14 1.08853 -0.00147 0.00000 -0.01116 -0.01110 1.07744 D15 -1.14265 0.00189 0.00000 -0.01016 -0.00986 -1.15251 D16 0.96065 0.00131 0.00000 -0.01822 -0.01803 0.94262 D17 2.98064 0.00154 0.00000 -0.02274 -0.02255 2.95809 D18 -1.25789 0.00202 0.00000 -0.02120 -0.02105 -1.27894 D19 0.84541 0.00144 0.00000 -0.02927 -0.02922 0.81618 D20 2.86540 0.00167 0.00000 -0.03379 -0.03374 2.83166 D21 -2.99311 0.00002 0.00000 -0.01763 -0.01736 -3.01046 D22 -1.04237 0.00016 0.00000 -0.01469 -0.01449 -1.05685 D23 1.21835 -0.00081 0.00000 -0.00057 -0.00017 1.21818 D24 -0.88391 -0.00087 0.00000 -0.00422 -0.00413 -0.88803 D25 1.06683 -0.00073 0.00000 -0.00127 -0.00126 1.06557 D26 -2.95563 -0.00171 0.00000 0.01285 0.01306 -2.94258 D27 1.19731 -0.00017 0.00000 -0.00943 -0.00935 1.18796 D28 -3.13514 -0.00003 0.00000 -0.00649 -0.00648 3.14157 D29 -0.87441 -0.00100 0.00000 0.00764 0.00784 -0.86658 D30 -1.94134 -0.00137 0.00000 0.01308 0.01386 -1.92749 D31 0.23782 -0.00137 0.00000 0.01731 0.01757 0.25538 D32 2.27833 -0.00054 0.00000 0.00401 0.00409 2.28242 D33 -0.00154 -0.00022 0.00000 0.00445 0.00437 0.00283 D34 -2.97931 0.00041 0.00000 0.03977 0.03968 -2.93963 D35 -1.08460 0.00190 0.00000 -0.01501 -0.01415 -1.09875 D36 2.97604 -0.00034 0.00000 -0.03698 -0.03701 2.93904 D37 -0.00172 0.00029 0.00000 -0.00167 -0.00170 -0.00342 D38 1.89298 0.00178 0.00000 -0.05645 -0.05553 1.83745 D39 0.73569 0.00520 0.00000 -0.04445 -0.04454 0.69115 D40 -3.00216 -0.00089 0.00000 0.00525 0.00565 -2.99650 D41 -1.13429 0.00182 0.00000 -0.01468 -0.01459 -1.14888 D42 -2.56834 0.00471 0.00000 -0.08140 -0.08182 -2.65015 D43 -0.02300 -0.00138 0.00000 -0.03169 -0.03163 -0.05463 D44 1.84487 0.00133 0.00000 -0.05163 -0.05187 1.79300 D45 0.97295 0.00431 0.00000 -0.05979 -0.06003 0.91292 D46 -3.11342 0.00578 0.00000 -0.08735 -0.08756 3.08220 D47 -0.71127 -0.00528 0.00000 0.03712 0.03739 -0.67388 D48 -2.81463 -0.00470 0.00000 0.04556 0.04597 -2.76865 D49 1.44884 -0.00478 0.00000 0.05012 0.05050 1.49934 D50 3.01282 0.00085 0.00000 -0.01178 -0.01192 3.00090 D51 0.90947 0.00143 0.00000 -0.00334 -0.00334 0.90613 D52 -1.11026 0.00136 0.00000 0.00122 0.00119 -1.10907 D53 1.12186 -0.00189 0.00000 -0.00003 -0.00050 1.12137 D54 -0.98149 -0.00131 0.00000 0.00841 0.00809 -0.97341 D55 -3.00122 -0.00139 0.00000 0.01298 0.01261 -2.98861 D56 1.25957 -0.00155 0.00000 0.01761 0.01727 1.27684 D57 -0.84379 -0.00097 0.00000 0.02605 0.02586 -0.81793 D58 -2.86351 -0.00105 0.00000 0.03062 0.03038 -2.83313 D59 1.01055 0.00023 0.00000 0.00526 0.00585 1.01640 D60 2.96823 0.00033 0.00000 0.01193 0.01216 2.98039 D61 -1.25837 0.00069 0.00000 -0.00910 -0.00907 -1.26745 D62 -1.09377 0.00074 0.00000 -0.00743 -0.00710 -1.10087 D63 0.86391 0.00085 0.00000 -0.00076 -0.00079 0.86313 D64 2.92049 0.00120 0.00000 -0.02179 -0.02202 2.89848 D65 3.11156 0.00012 0.00000 -0.00198 -0.00163 3.10993 D66 -1.21395 0.00023 0.00000 0.00469 0.00468 -1.20927 D67 0.84263 0.00058 0.00000 -0.01634 -0.01655 0.82608 D68 -0.28191 0.00061 0.00000 -0.02851 -0.02867 -0.31058 D69 -2.30858 0.00024 0.00000 -0.01228 -0.01246 -2.32104 D70 0.01108 0.00006 0.00000 0.00411 0.00400 0.01508 D71 -2.10251 -0.00002 0.00000 0.00845 0.00846 -2.09405 D72 2.15710 -0.00001 0.00000 0.01475 0.01475 2.17185 D73 2.12505 0.00008 0.00000 -0.00079 -0.00094 2.12411 D74 0.01146 0.00000 0.00000 0.00356 0.00352 0.01499 D75 -2.01212 0.00001 0.00000 0.00985 0.00982 -2.00230 D76 -2.13475 0.00000 0.00000 -0.00710 -0.00722 -2.14196 D77 2.03485 -0.00009 0.00000 -0.00275 -0.00276 2.03209 D78 0.01127 -0.00007 0.00000 0.00354 0.00354 0.01481 D79 1.88508 0.00102 0.00000 -0.02461 -0.02523 1.85985 D80 -1.26383 -0.00023 0.00000 -0.03527 -0.03575 -1.29958 D81 -0.09687 -0.00017 0.00000 -0.02560 -0.02570 -0.12257 D82 3.03741 -0.00142 0.00000 -0.03627 -0.03622 3.00119 D83 -2.56995 0.00628 0.00000 -0.09305 -0.09283 -2.66279 D84 0.56433 0.00503 0.00000 -0.10371 -0.10335 0.46097 D85 0.02057 0.00023 0.00000 0.00676 0.00638 0.02694 D86 -1.93061 0.00061 0.00000 -0.00308 -0.00265 -1.93326 D87 1.93521 0.00558 0.00000 -0.07396 -0.07473 1.86048 D88 1.96391 0.00003 0.00000 0.01289 0.01210 1.97601 D89 0.01273 0.00042 0.00000 0.00306 0.00307 0.01581 D90 -2.40463 0.00538 0.00000 -0.06782 -0.06901 -2.47364 D91 -1.92361 -0.00553 0.00000 0.06717 0.06759 -1.85602 D92 2.40840 -0.00515 0.00000 0.05734 0.05856 2.46696 D93 -0.00896 -0.00019 0.00000 -0.01354 -0.01352 -0.02249 D94 -1.91477 -0.00183 0.00000 0.02666 0.02608 -1.88869 D95 2.03970 0.00419 0.00000 -0.03389 -0.03612 2.00358 D96 0.14569 0.00005 0.00000 0.03853 0.03856 0.18424 D97 -2.99007 0.00106 0.00000 0.04704 0.04696 -2.94311 D98 -0.13711 0.00024 0.00000 -0.03651 -0.03657 -0.17368 D99 2.99817 -0.00081 0.00000 -0.04351 -0.04375 2.95442 D100 -1.91756 -0.00063 0.00000 0.01245 0.01238 -1.90517 D101 0.07489 -0.00050 0.00000 0.02032 0.02041 0.09530 D102 2.57866 -0.00568 0.00000 0.10348 0.10259 2.68125 D103 1.23195 0.00068 0.00000 0.02123 0.02139 1.25334 D104 -3.05878 0.00081 0.00000 0.02910 0.02941 -3.02937 D105 -0.55502 -0.00437 0.00000 0.11226 0.11160 -0.44342 D106 -1.45464 -0.00151 0.00000 0.05642 0.05969 -1.39494 D107 -2.02914 -0.00326 0.00000 0.04306 0.04504 -1.98410 D108 2.47294 0.00350 0.00000 -0.02176 -0.02013 2.45281 D109 1.89844 0.00175 0.00000 -0.03511 -0.03478 1.86365 Item Value Threshold Converged? Maximum Force 0.024070 0.000450 NO RMS Force 0.003569 0.000300 NO Maximum Displacement 0.132547 0.001800 NO RMS Displacement 0.027552 0.001200 NO Predicted change in Energy= 1.039567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319040 1.318045 0.101874 2 6 0 -2.336966 0.675554 -0.693194 3 6 0 -2.350272 -0.677718 -0.707072 4 6 0 -1.334373 -1.336545 0.087707 5 6 0 -0.975165 -0.777756 1.425181 6 6 0 -0.954852 0.745641 1.430111 7 1 0 -1.218204 2.413455 0.013364 8 1 0 -2.931097 1.276441 -1.394588 9 1 0 -2.965555 -1.233639 -1.426895 10 1 0 -1.229909 -2.429889 -0.012272 11 1 0 0.049442 -1.141325 1.720884 12 1 0 -1.675225 -1.180579 2.204648 13 1 0 0.083076 1.081281 1.712528 14 1 0 -1.632154 1.162141 2.222214 15 6 0 0.140700 0.742448 -0.962294 16 6 0 1.360505 1.153484 -0.200565 17 8 0 1.970171 0.029644 0.375544 18 6 0 1.361697 -1.114009 -0.163705 19 6 0 0.150602 -0.728861 -0.950086 20 1 0 -0.140800 1.392554 -1.800631 21 8 0 1.917052 2.221107 -0.001379 22 8 0 1.913829 -2.174407 0.081381 23 1 0 -0.133950 -1.418710 -1.752452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442602 0.000000 3 C 2.387656 1.353409 0.000000 4 C 2.654672 2.379820 1.448371 0.000000 5 C 2.502354 2.907598 2.539179 1.493356 0.000000 6 C 1.491474 2.534478 2.922447 2.506309 1.523541 7 H 1.103597 2.184297 3.369860 3.752536 3.498017 8 H 2.199967 1.098184 2.151459 3.402120 3.999562 9 H 3.399888 2.139734 1.098075 2.228310 3.507680 10 H 3.750731 3.366454 2.192730 1.102864 2.204702 11 H 3.246912 3.850164 3.445073 2.149493 1.126695 12 H 3.285064 3.504372 3.030952 2.149871 1.122461 13 H 2.148532 3.436381 3.856128 3.239612 2.158347 14 H 2.148997 3.038607 3.532915 3.299731 2.197749 15 C 1.895945 2.493135 2.878707 2.756910 3.042403 16 C 2.701576 3.760638 4.168899 3.680450 3.439200 17 O 3.543131 4.484510 4.509838 3.587384 3.229339 18 C 3.629293 4.142826 3.776812 2.716895 2.845795 19 C 2.730621 2.868165 2.513174 1.910875 2.628999 20 H 2.239046 2.561963 3.219265 3.526814 3.976465 21 O 3.361320 4.578648 5.206846 4.820434 4.403768 22 O 4.759105 5.176051 4.587406 3.354529 3.478896 23 H 3.511807 3.218890 2.560073 2.198625 3.349002 6 7 8 9 10 6 C 0.000000 7 H 2.204117 0.000000 8 H 3.488011 2.491813 0.000000 9 H 4.015341 4.292887 2.510525 0.000000 10 H 3.498588 4.843426 4.306010 2.538630 0.000000 11 H 2.157265 4.142343 4.943214 4.359729 2.510172 12 H 2.197537 4.234108 4.535269 3.854332 2.583373 13 H 1.126813 2.520947 4.333300 4.950655 4.126400 14 H 1.122336 2.572190 3.844681 4.564397 4.249401 15 C 2.631321 2.364486 3.147691 3.710741 3.583969 16 C 2.861175 2.878026 4.456305 5.090879 4.425638 17 O 3.190692 3.997432 5.358199 5.404263 4.054653 18 C 3.371193 4.373813 5.065313 4.509442 2.910480 19 C 3.010236 3.560339 3.703469 3.192583 2.383024 20 H 3.393946 2.343846 2.822075 3.875025 4.358378 21 O 3.531854 3.141185 5.132053 6.148758 5.615625 22 O 4.309881 5.555423 6.128633 5.193104 3.155492 23 H 3.935353 4.356513 3.900761 2.856261 2.291688 11 12 13 14 15 11 H 0.000000 12 H 1.791660 0.000000 13 H 2.222876 2.906857 0.000000 14 H 2.895696 2.343182 1.791182 0.000000 15 C 3.279691 4.126153 2.696813 3.668821 0.000000 16 C 3.267569 4.522009 2.301513 3.850448 1.495696 17 O 2.621126 4.254312 2.540589 4.203508 2.375892 18 C 2.296614 3.851808 3.158230 4.453831 2.361146 19 C 2.704522 3.672879 3.220354 4.100926 1.471393 20 H 4.342557 5.001773 3.534019 4.296569 1.097583 21 O 4.214274 5.416870 2.756836 4.320028 2.503042 22 O 2.689083 4.286871 4.075757 5.318807 3.569494 23 H 3.489217 4.253337 4.278217 4.970249 2.317409 16 17 18 19 20 16 C 0.000000 17 O 1.402359 0.000000 18 C 2.267793 1.403201 0.000000 19 C 2.359846 2.375596 1.494485 0.000000 20 H 2.207098 3.324073 3.349609 2.304071 0.000000 21 O 1.220343 2.224276 3.384932 3.566890 2.856319 22 O 3.385339 2.224308 1.220394 2.502498 4.526221 23 H 3.355285 3.324669 2.203161 1.095743 2.811686 21 22 23 21 O 0.000000 22 O 4.396294 0.000000 23 H 4.530026 2.850863 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 -1.247750 1.343449 0.163945 2 6 0 -2.309940 0.747617 -0.609256 3 6 0 -2.360644 -0.604093 -0.654255 4 6 0 -1.336000 -1.308679 0.088336 5 6 0 -0.915249 -0.792254 1.424893 6 6 0 -0.853213 0.729503 1.464677 7 1 0 -1.120208 2.437636 0.097517 8 1 0 -2.911553 1.380875 -1.274879 9 1 0 -3.015599 -1.125889 -1.364557 10 1 0 -1.264960 -2.401651 -0.040799 11 1 0 0.108745 -1.189874 1.675445 12 1 0 -1.598428 -1.195244 2.219113 13 1 0 0.202706 1.030611 1.717812 14 1 0 -1.490859 1.144399 2.289848 15 6 0 0.157736 0.755476 -0.964552 16 6 0 1.414128 1.115474 -0.237237 17 8 0 2.012621 -0.037767 0.290450 18 6 0 1.354729 -1.151484 -0.253411 19 6 0 0.127905 -0.715442 -0.987069 20 1 0 -0.134986 1.432981 -1.776948 21 8 0 2.006209 2.162847 -0.033063 22 8 0 1.885931 -2.231757 -0.052922 23 1 0 -0.203177 -1.377821 -1.794715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583938 0.9041181 0.6857529 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.4476676867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002686 -0.000528 0.003770 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.715042114722E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9985 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 0.048767591 -0.008616320 -0.026004575 2 6 -0.011040792 0.000330335 -0.003365270 3 6 -0.005831420 0.001344427 -0.000114048 4 6 0.043127666 0.012474960 -0.024518403 5 6 -0.005909459 0.000601759 0.007903446 6 6 -0.005276731 -0.001603587 0.008568484 7 1 -0.003375086 0.003108755 0.003093695 8 1 -0.003598478 0.001343386 0.003326448 9 1 -0.001764180 -0.003792854 0.004720481 10 1 -0.003267943 -0.002807794 0.002432768 11 1 -0.001710056 -0.002316442 0.001587059 12 1 -0.002117589 0.002471760 -0.000606278 13 1 -0.001645084 0.002104711 0.001690236 14 1 -0.002264795 -0.002450520 -0.000584568 15 6 -0.033866308 0.022472497 0.028488255 16 6 0.001274626 0.002016663 -0.003849813 17 8 0.005580089 -0.000405882 -0.003358135 18 6 0.001489125 -0.001290344 -0.003880958 19 6 -0.034304923 -0.025624314 0.029461538 20 1 0.007871210 -0.007967842 -0.012217240 21 8 -0.000964708 0.002033597 0.001701112 22 8 -0.000680091 -0.002149567 0.001636311 23 1 0.009507336 0.008722616 -0.016110548 ------------------------------------------------------------------- Cartesian Forces: Max 0.048767591 RMS 0.013320812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019303799 RMS 0.003302276 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 --- -0.00545 0.00154 0.00318 0.00805 0.00869 Eigenvalues --- 0.01104 0.01164 0.01348 0.01465 0.01569 Eigenvalues --- 0.01791 0.02160 0.02214 0.02792 0.02975 Eigenvalues --- 0.03009 0.03230 0.03243 0.03337 0.03438 Eigenvalues --- 0.03678 0.03794 0.04155 0.04598 0.04939 Eigenvalues --- 0.05403 0.06121 0.06454 0.06991 0.07104 Eigenvalues --- 0.07136 0.08393 0.09799 0.10073 0.10360 Eigenvalues --- 0.12001 0.13959 0.14782 0.16432 0.21116 Eigenvalues --- 0.25069 0.25781 0.28629 0.30344 0.31513 Eigenvalues --- 0.31967 0.32020 0.32132 0.33849 0.34425 Eigenvalues --- 0.35245 0.35895 0.37221 0.37364 0.37788 Eigenvalues --- 0.38919 0.40741 0.40808 0.48691 0.57093 Eigenvalues --- 0.67821 1.18434 1.192651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 D102 D105 D90 1 0.35551 0.33198 0.18771 0.18451 -0.17839 D83 D84 D42 D2 D92 1 -0.17696 -0.17557 -0.16863 0.16854 0.16261 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04742 -0.03989 -0.04066 -0.00545 2 R2 0.02324 -0.02463 -0.00065 0.00154 3 R3 0.00734 -0.00922 -0.00080 0.00318 4 R4 -0.21043 0.33198 0.00049 0.00805 5 R5 0.07539 0.12008 0.00276 0.00869 6 R6 -0.01697 0.00905 0.00217 0.01104 7 R7 -0.00268 0.00374 -0.00403 0.01164 8 R8 0.03350 -0.04226 -0.00023 0.01348 9 R9 -0.00265 0.00377 0.00456 0.01465 10 R10 0.23358 -0.03891 -0.00153 0.01569 11 R11 0.01868 -0.02502 -0.00493 0.01791 12 R12 0.00759 -0.00960 -0.00157 0.02160 13 R13 -0.21553 0.35551 -0.00092 0.02214 14 R14 0.11239 0.10845 -0.00103 0.02792 15 R15 -0.00198 -0.00003 -0.00078 0.02975 16 R16 -0.00272 0.00133 -0.00094 0.03009 17 R17 -0.00203 0.00430 0.00070 0.03230 18 R18 -0.00276 0.00125 0.00035 0.03243 19 R19 -0.00199 0.00397 0.00011 0.03337 20 R20 0.00618 -0.01287 0.00048 0.03438 21 R21 0.05336 -0.04598 -0.00025 0.03678 22 R22 0.01646 -0.01377 -0.00184 0.03794 23 R23 0.00042 0.00262 -0.00687 0.04155 24 R24 0.00035 0.00064 -0.00104 0.04598 25 R25 -0.00019 0.00327 -0.00337 0.04939 26 R26 0.00628 -0.01445 0.00482 0.05403 27 R27 0.00034 0.00094 -0.00565 0.06121 28 R28 0.01702 -0.01617 0.00237 0.06454 29 A1 -0.05967 0.05308 -0.00136 0.06991 30 A2 -0.01264 0.01719 0.00074 0.07104 31 A3 0.06920 -0.06333 0.00042 0.07136 32 A4 0.06060 -0.04557 -0.00546 0.08393 33 A5 -0.00994 0.01521 0.00135 0.09799 34 A6 0.05380 -0.03446 -0.00088 0.10073 35 A7 0.04876 -0.05544 -0.00041 0.10360 36 A8 0.02994 -0.06201 0.00124 0.12001 37 A9 0.04200 -0.05498 0.00045 0.13959 38 A10 -0.02295 0.01573 -0.00108 0.14782 39 A11 0.00241 -0.00254 0.00114 0.16432 40 A12 0.02739 -0.02140 0.00159 0.21116 41 A13 -0.00779 0.01322 0.00013 0.25069 42 A14 0.03149 -0.02337 0.00614 0.25781 43 A15 -0.03471 0.01877 -0.00233 0.28629 44 A16 -0.01713 0.00308 -0.00187 0.30344 45 A17 0.07282 -0.08535 0.00243 0.31513 46 A18 -0.05910 0.05624 0.00173 0.31967 47 A19 -0.01667 0.01950 0.00103 0.32020 48 A20 0.06942 -0.06667 0.00069 0.32132 49 A21 -0.00699 0.01451 0.00017 0.33849 50 A22 0.06246 -0.03969 0.00005 0.34425 51 A23 0.05975 -0.06500 -0.00015 0.35245 52 A24 0.02311 -0.06360 -0.00110 0.35895 53 A25 0.04031 -0.05589 -0.00375 0.37221 54 A26 -0.01556 0.01265 0.00318 0.37364 55 A27 0.00144 0.00744 -0.00090 0.37788 56 A28 -0.00039 -0.00488 0.00313 0.38919 57 A29 0.01026 -0.00117 -0.00286 0.40741 58 A30 -0.00169 -0.00312 0.00007 0.40808 59 A31 0.00768 -0.01214 0.00729 0.48691 60 A32 -0.01095 0.01093 0.00714 0.57093 61 A33 -0.00033 0.00779 0.00374 0.67821 62 A34 -0.00145 -0.00351 -0.00013 1.18434 63 A35 0.00814 -0.00137 0.00386 1.19265 64 A36 -0.00251 -0.00255 0.000001000.00000 65 A37 0.00850 -0.01244 0.000001000.00000 66 A38 0.00064 -0.04796 0.000001000.00000 67 A39 0.01035 -0.01751 0.000001000.00000 68 A40 0.14258 -0.09239 0.000001000.00000 69 A41 -0.00736 0.00753 0.000001000.00000 70 A42 -0.01166 0.02784 0.000001000.00000 71 A43 -0.09118 0.07233 0.000001000.00000 72 A44 0.00564 -0.00409 0.000001000.00000 73 A45 -0.00401 0.00485 0.000001000.00000 74 A46 -0.00167 -0.00074 0.000001000.00000 75 A47 0.01092 -0.01209 0.000001000.00000 76 A48 0.00528 -0.00274 0.000001000.00000 77 A49 -0.00130 -0.00200 0.000001000.00000 78 A50 -0.00403 0.00478 0.000001000.00000 79 A51 -0.00320 -0.01920 0.000001000.00000 80 A52 -0.00219 -0.04643 0.000001000.00000 81 A53 0.16160 -0.10656 0.000001000.00000 82 A54 -0.00711 0.00682 0.000001000.00000 83 A55 -0.09303 0.07605 0.000001000.00000 84 A56 -0.00603 0.02867 0.000001000.00000 85 A57 -0.13291 0.10938 0.000001000.00000 86 A58 -0.11074 0.08031 0.000001000.00000 87 A59 -0.15118 0.12632 0.000001000.00000 88 D1 -0.13351 0.12176 0.000001000.00000 89 D2 -0.17370 0.16854 0.000001000.00000 90 D3 0.02740 -0.04705 0.000001000.00000 91 D4 -0.01279 -0.00027 0.000001000.00000 92 D5 -0.04331 0.05623 0.000001000.00000 93 D6 -0.08350 0.10301 0.000001000.00000 94 D7 -0.05659 0.04442 0.000001000.00000 95 D8 -0.09678 0.09120 0.000001000.00000 96 D9 0.13200 -0.11874 0.000001000.00000 97 D10 0.13496 -0.10815 0.000001000.00000 98 D11 0.14418 -0.12067 0.000001000.00000 99 D12 -0.02611 0.04699 0.000001000.00000 100 D13 -0.02315 0.05758 0.000001000.00000 101 D14 -0.01393 0.04507 0.000001000.00000 102 D15 0.03552 -0.03919 0.000001000.00000 103 D16 0.03847 -0.02860 0.000001000.00000 104 D17 0.04769 -0.04112 0.000001000.00000 105 D18 0.05669 -0.05399 0.000001000.00000 106 D19 0.05965 -0.04340 0.000001000.00000 107 D20 0.06887 -0.05591 0.000001000.00000 108 D21 0.02570 -0.00039 0.000001000.00000 109 D22 0.02199 -0.02087 0.000001000.00000 110 D23 -0.00912 0.01024 0.000001000.00000 111 D24 -0.00352 0.02828 0.000001000.00000 112 D25 -0.00723 0.00781 0.000001000.00000 113 D26 -0.03834 0.03891 0.000001000.00000 114 D27 0.01334 0.01271 0.000001000.00000 115 D28 0.00963 -0.00777 0.000001000.00000 116 D29 -0.02148 0.02334 0.000001000.00000 117 D30 -0.04083 0.03705 0.000001000.00000 118 D31 -0.04180 0.04008 0.000001000.00000 119 D32 -0.00723 -0.00024 0.000001000.00000 120 D33 -0.00301 0.00405 0.000001000.00000 121 D34 -0.03696 0.04240 0.000001000.00000 122 D35 0.04531 -0.06315 0.000001000.00000 123 D36 0.03519 -0.04177 0.000001000.00000 124 D37 0.00124 -0.00341 0.000001000.00000 125 D38 0.08350 -0.10897 0.000001000.00000 126 D39 0.13734 -0.12691 0.000001000.00000 127 D40 -0.02586 0.05322 0.000001000.00000 128 D41 0.03688 -0.05417 0.000001000.00000 129 D42 0.17738 -0.16863 0.000001000.00000 130 D43 0.01418 0.01151 0.000001000.00000 131 D44 0.07692 -0.09589 0.000001000.00000 132 D45 0.12965 -0.09678 0.000001000.00000 133 D46 0.18345 -0.15152 0.000001000.00000 134 D47 -0.12704 0.11965 0.000001000.00000 135 D48 -0.13088 0.10790 0.000001000.00000 136 D49 -0.14070 0.12103 0.000001000.00000 137 D50 0.03470 -0.05732 0.000001000.00000 138 D51 0.03086 -0.06906 0.000001000.00000 139 D52 0.02104 -0.05593 0.000001000.00000 140 D53 -0.02451 0.03356 0.000001000.00000 141 D54 -0.02836 0.02182 0.000001000.00000 142 D55 -0.03818 0.03495 0.000001000.00000 143 D56 -0.05278 0.04883 0.000001000.00000 144 D57 -0.05663 0.03709 0.000001000.00000 145 D58 -0.06644 0.05022 0.000001000.00000 146 D59 -0.00717 0.01598 0.000001000.00000 147 D60 -0.01770 -0.00661 0.000001000.00000 148 D61 0.02445 -0.01489 0.000001000.00000 149 D62 0.02071 -0.01497 0.000001000.00000 150 D63 0.01018 -0.03755 0.000001000.00000 151 D64 0.05233 -0.04583 0.000001000.00000 152 D65 0.00059 0.00257 0.000001000.00000 153 D66 -0.00993 -0.02002 0.000001000.00000 154 D67 0.03221 -0.02830 0.000001000.00000 155 D68 0.05575 -0.04463 0.000001000.00000 156 D69 0.01978 -0.00459 0.000001000.00000 157 D70 -0.00359 -0.00033 0.000001000.00000 158 D71 -0.00179 -0.01595 0.000001000.00000 159 D72 -0.01549 0.00128 0.000001000.00000 160 D73 -0.00461 0.01608 0.000001000.00000 161 D74 -0.00281 0.00046 0.000001000.00000 162 D75 -0.01651 0.01768 0.000001000.00000 163 D76 0.00978 -0.00097 0.000001000.00000 164 D77 0.01158 -0.01660 0.000001000.00000 165 D78 -0.00213 0.00063 0.000001000.00000 166 D79 0.03212 -0.05301 0.000001000.00000 167 D80 0.02947 -0.05162 0.000001000.00000 168 D81 0.02334 -0.01658 0.000001000.00000 169 D82 0.02068 -0.01518 0.000001000.00000 170 D83 0.19495 -0.17696 0.000001000.00000 171 D84 0.19229 -0.17557 0.000001000.00000 172 D85 -0.01048 0.00335 0.000001000.00000 173 D86 -0.00321 0.06151 0.000001000.00000 174 D87 0.15980 -0.12013 0.000001000.00000 175 D88 -0.00871 -0.05491 0.000001000.00000 176 D89 -0.00144 0.00324 0.000001000.00000 177 D90 0.16157 -0.17839 0.000001000.00000 178 D91 -0.16343 0.10445 0.000001000.00000 179 D92 -0.15616 0.16261 0.000001000.00000 180 D93 0.00685 -0.01903 0.000001000.00000 181 D94 -0.07325 0.09691 0.000001000.00000 182 D95 0.09810 -0.07242 0.000001000.00000 183 D96 -0.03521 0.02195 0.000001000.00000 184 D97 -0.03305 0.02076 0.000001000.00000 185 D98 0.03448 -0.02010 0.000001000.00000 186 D99 0.03099 -0.01748 0.000001000.00000 187 D100 -0.01333 0.04968 0.000001000.00000 188 D101 -0.02088 0.01110 0.000001000.00000 189 D102 -0.19748 0.18771 0.000001000.00000 190 D103 -0.00900 0.04649 0.000001000.00000 191 D104 -0.01656 0.00790 0.000001000.00000 192 D105 -0.19315 0.18451 0.000001000.00000 193 D106 -0.11793 0.07994 0.000001000.00000 194 D107 -0.10358 0.09142 0.000001000.00000 195 D108 0.06335 -0.11279 0.000001000.00000 196 D109 0.07769 -0.10131 0.000001000.00000 RFO step: Lambda0=3.802425706D-02 Lambda=-7.13891706D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.02775689 RMS(Int)= 0.00149566 Iteration 2 RMS(Cart)= 0.00138949 RMS(Int)= 0.00069899 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00069899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72612 0.00740 0.00000 -0.00556 -0.00565 2.72048 R2 2.81848 0.00647 0.00000 -0.00341 -0.00348 2.81500 R3 2.08550 0.00253 0.00000 0.00188 0.00188 2.08738 R4 3.58282 -0.01930 0.00000 0.10124 0.10129 3.68411 R5 4.23118 -0.00559 0.00000 0.03541 0.03597 4.26716 R6 2.55757 -0.00060 0.00000 0.00339 0.00360 2.56117 R7 2.07527 0.00056 0.00000 0.00132 0.00132 2.07659 R8 2.73702 0.00271 0.00000 -0.01759 -0.01772 2.71931 R9 2.07506 -0.00019 0.00000 0.00164 0.00164 2.07670 R10 4.83784 -0.00024 0.00000 -0.06255 -0.06198 4.77585 R11 2.82203 0.00567 0.00000 -0.00974 -0.00977 2.81226 R12 2.08411 0.00225 0.00000 -0.00025 -0.00025 2.08387 R13 3.61103 -0.01797 0.00000 0.16905 0.16778 3.77881 R14 4.15480 -0.00481 0.00000 0.03935 0.03966 4.19446 R15 2.87907 -0.00115 0.00000 -0.00615 -0.00628 2.87280 R16 2.12914 -0.00039 0.00000 -0.00101 -0.00101 2.12813 R17 2.12114 0.00001 0.00000 0.00336 0.00336 2.12450 R18 2.12937 -0.00046 0.00000 -0.00107 -0.00107 2.12830 R19 2.12091 0.00004 0.00000 0.00255 0.00255 2.12346 R20 2.82646 0.00046 0.00000 -0.00371 -0.00373 2.82272 R21 2.78053 0.00952 0.00000 -0.00148 -0.00044 2.78009 R22 2.07413 0.00394 0.00000 0.00156 0.00131 2.07544 R23 2.65008 0.00458 0.00000 0.00340 0.00233 2.65241 R24 2.30611 0.00162 0.00000 0.00064 0.00064 2.30675 R25 2.65166 0.00422 0.00000 0.00520 0.00446 2.65612 R26 2.82417 0.00043 0.00000 -0.00965 -0.00903 2.81514 R27 2.30621 0.00189 0.00000 0.00113 0.00113 2.30734 R28 2.07065 0.00389 0.00000 -0.00361 -0.00381 2.06685 A1 2.08540 -0.00257 0.00000 0.02419 0.02386 2.10925 A2 2.05142 -0.00042 0.00000 0.00502 0.00378 2.05520 A3 1.66968 0.00201 0.00000 -0.03125 -0.03145 1.63823 A4 1.48854 0.00086 0.00000 -0.02622 -0.02621 1.46233 A5 2.01534 -0.00057 0.00000 0.00169 0.00127 2.01661 A6 1.76740 0.00314 0.00000 0.00729 0.00796 1.77536 A7 2.26657 0.00498 0.00000 0.00165 0.00188 2.26845 A8 1.75786 0.00147 0.00000 -0.03389 -0.03401 1.72385 A9 1.42098 0.00073 0.00000 -0.03343 -0.03319 1.38778 A10 2.04644 -0.00163 0.00000 -0.00170 -0.00232 2.04413 A11 2.08295 0.00033 0.00000 -0.00479 -0.00594 2.07701 A12 2.13559 0.00130 0.00000 -0.00782 -0.00894 2.12665 A13 2.02896 -0.00001 0.00000 0.00460 0.00414 2.03311 A14 2.11583 0.00101 0.00000 -0.00807 -0.00940 2.10643 A15 1.85990 0.00073 0.00000 0.01022 0.00929 1.86919 A16 2.12051 -0.00101 0.00000 -0.00839 -0.00858 2.11193 A17 1.64173 0.00042 0.00000 -0.08846 -0.08856 1.55317 A18 2.08285 -0.00190 0.00000 0.03047 0.03002 2.11287 A19 2.05742 -0.00113 0.00000 0.00761 0.00490 2.06232 A20 1.67338 0.00238 0.00000 -0.04208 -0.04222 1.63116 A21 2.01458 -0.00054 0.00000 0.00898 0.00767 2.02225 A22 1.75228 0.00304 0.00000 -0.00003 0.00050 1.75278 A23 2.25525 0.00495 0.00000 -0.00883 -0.00930 2.24595 A24 1.76443 0.00130 0.00000 -0.04668 -0.04660 1.71783 A25 1.40540 0.00036 0.00000 -0.04298 -0.04224 1.36316 A26 1.96087 -0.00044 0.00000 0.00155 0.00111 1.96197 A27 1.91034 0.00044 0.00000 0.01185 0.01191 1.92225 A28 1.91520 -0.00008 0.00000 -0.00677 -0.00663 1.90857 A29 1.88565 -0.00030 0.00000 0.00630 0.00620 1.89185 A30 1.94433 0.00050 0.00000 -0.00111 -0.00084 1.94349 A31 1.84327 -0.00009 0.00000 -0.01206 -0.01208 1.83119 A32 1.95801 -0.00089 0.00000 0.00281 0.00235 1.96036 A33 1.91113 0.00065 0.00000 0.01080 0.01090 1.92203 A34 1.91637 0.00010 0.00000 -0.00581 -0.00567 1.91071 A35 1.88697 -0.00018 0.00000 0.00348 0.00352 1.89048 A36 1.94476 0.00052 0.00000 0.00009 0.00026 1.94501 A37 1.84258 -0.00014 0.00000 -0.01178 -0.01182 1.83076 A38 1.83240 -0.00027 0.00000 -0.03865 -0.03869 1.79371 A39 1.87979 0.00074 0.00000 -0.00388 -0.00440 1.87540 A40 1.62224 0.00521 0.00000 -0.03061 -0.02997 1.59228 A41 1.83909 -0.00003 0.00000 -0.00088 -0.00069 1.83839 A42 2.02126 -0.00051 0.00000 0.02060 0.01847 2.03973 A43 2.21472 -0.00358 0.00000 0.02866 0.02787 2.24259 A44 1.92148 -0.00093 0.00000 -0.00217 -0.00208 1.91940 A45 2.33989 -0.00032 0.00000 0.00068 0.00051 2.34039 A46 2.02170 0.00123 0.00000 0.00115 0.00098 2.02268 A47 1.88259 0.00187 0.00000 -0.00678 -0.00760 1.87499 A48 1.92152 -0.00091 0.00000 -0.00061 0.00042 1.92194 A49 2.02063 0.00117 0.00000 -0.00119 -0.00182 2.01881 A50 2.34093 -0.00028 0.00000 0.00151 0.00089 2.34182 A51 1.89365 -0.00015 0.00000 -0.02032 -0.01981 1.87384 A52 1.83592 -0.00023 0.00000 -0.04330 -0.04316 1.79276 A53 1.56646 0.00491 0.00000 -0.05858 -0.05702 1.50944 A54 1.84161 0.00013 0.00000 0.00132 -0.00036 1.84126 A55 2.24172 -0.00279 0.00000 0.04530 0.04256 2.28429 A56 2.01917 -0.00047 0.00000 0.03178 0.02718 2.04635 A57 1.00777 -0.00687 0.00000 0.03401 0.03373 1.04150 A58 1.31148 -0.00417 0.00000 0.04770 0.04665 1.35814 A59 1.05341 -0.00667 0.00000 0.06517 0.06455 1.11796 D1 -0.68847 -0.00571 0.00000 0.04425 0.04417 -0.64430 D2 2.65206 -0.00588 0.00000 0.12239 0.12251 2.77458 D3 3.00419 0.00129 0.00000 -0.01556 -0.01595 2.98823 D4 0.06154 0.00112 0.00000 0.06258 0.06239 0.12393 D5 1.16778 -0.00145 0.00000 0.04004 0.03991 1.20769 D6 -1.77487 -0.00162 0.00000 0.11818 0.11825 -1.65662 D7 1.64690 -0.00010 0.00000 0.03816 0.03789 1.68478 D8 -1.29576 -0.00027 0.00000 0.11630 0.11623 -1.17952 D9 0.64857 0.00524 0.00000 -0.03975 -0.03981 0.60876 D10 2.74370 0.00488 0.00000 -0.02626 -0.02634 2.71736 D11 -1.52402 0.00513 0.00000 -0.03757 -0.03762 -1.56164 D12 -3.03316 -0.00156 0.00000 0.01970 0.01961 -3.01355 D13 -0.93804 -0.00192 0.00000 0.03319 0.03308 -0.90495 D14 1.07744 -0.00166 0.00000 0.02187 0.02180 1.09924 D15 -1.15251 0.00173 0.00000 -0.01507 -0.01506 -1.16757 D16 0.94262 0.00136 0.00000 -0.00158 -0.00159 0.94103 D17 2.95809 0.00162 0.00000 -0.01289 -0.01287 2.94522 D18 -1.27894 0.00215 0.00000 -0.02617 -0.02597 -1.30491 D19 0.81618 0.00179 0.00000 -0.01268 -0.01249 0.80369 D20 2.83166 0.00204 0.00000 -0.02400 -0.02377 2.80788 D21 -3.01046 0.00037 0.00000 0.00464 0.00462 -3.00584 D22 -1.05685 0.00052 0.00000 -0.01544 -0.01477 -1.07163 D23 1.21818 -0.00076 0.00000 0.00070 0.00091 1.21910 D24 -0.88803 -0.00097 0.00000 0.02251 0.02216 -0.86587 D25 1.06557 -0.00082 0.00000 0.00243 0.00277 1.06834 D26 -2.94258 -0.00210 0.00000 0.01856 0.01846 -2.92412 D27 1.18796 -0.00007 0.00000 0.01544 0.01487 1.20284 D28 3.14157 0.00008 0.00000 -0.00464 -0.00452 3.13705 D29 -0.86658 -0.00120 0.00000 0.01149 0.01116 -0.85542 D30 -1.92749 -0.00147 0.00000 0.01481 0.01501 -1.91248 D31 0.25538 -0.00180 0.00000 0.02401 0.02391 0.27929 D32 2.28242 -0.00073 0.00000 -0.00197 -0.00212 2.28029 D33 0.00283 0.00011 0.00000 0.00315 0.00327 0.00610 D34 -2.93963 0.00024 0.00000 0.06929 0.06941 -2.87022 D35 -1.09875 0.00177 0.00000 -0.03900 -0.03885 -1.13761 D36 2.93904 0.00015 0.00000 -0.07712 -0.07706 2.86197 D37 -0.00342 0.00028 0.00000 -0.01099 -0.01092 -0.01434 D38 1.83745 0.00181 0.00000 -0.11927 -0.11918 1.71827 D39 0.69115 0.00583 0.00000 -0.04874 -0.04911 0.64204 D40 -2.99650 -0.00129 0.00000 0.04563 0.04611 -2.95039 D41 -1.14888 0.00130 0.00000 -0.03095 -0.03054 -1.17942 D42 -2.65015 0.00595 0.00000 -0.11502 -0.11557 -2.76572 D43 -0.05463 -0.00117 0.00000 -0.02065 -0.02035 -0.07497 D44 1.79300 0.00142 0.00000 -0.09723 -0.09700 1.69600 D45 0.91292 0.00499 0.00000 -0.04629 -0.04554 0.86738 D46 3.08220 0.00647 0.00000 -0.08821 -0.08702 2.99518 D47 -0.67388 -0.00587 0.00000 0.04775 0.04802 -0.62586 D48 -2.76865 -0.00551 0.00000 0.03077 0.03122 -2.73743 D49 1.49934 -0.00560 0.00000 0.04237 0.04280 1.54213 D50 3.00090 0.00125 0.00000 -0.04375 -0.04410 2.95681 D51 0.90613 0.00162 0.00000 -0.06073 -0.06090 0.84523 D52 -1.10907 0.00152 0.00000 -0.04914 -0.04932 -1.15839 D53 1.12137 -0.00176 0.00000 0.00730 0.00703 1.12840 D54 -0.97341 -0.00140 0.00000 -0.00968 -0.00977 -0.98318 D55 -2.98861 -0.00150 0.00000 0.00192 0.00181 -2.98680 D56 1.27684 -0.00178 0.00000 0.01484 0.01431 1.29115 D57 -0.81793 -0.00141 0.00000 -0.00215 -0.00249 -0.82043 D58 -2.83313 -0.00151 0.00000 0.00945 0.00909 -2.82404 D59 1.01640 0.00022 0.00000 0.02156 0.02123 1.03763 D60 2.98039 0.00020 0.00000 -0.00630 -0.00634 2.97405 D61 -1.26745 0.00116 0.00000 0.00355 0.00302 -1.26443 D62 -1.10087 0.00084 0.00000 0.00146 0.00124 -1.09963 D63 0.86313 0.00082 0.00000 -0.02639 -0.02633 0.83679 D64 2.89848 0.00178 0.00000 -0.01655 -0.01698 2.88149 D65 3.10993 0.00002 0.00000 0.00667 0.00708 3.11701 D66 -1.20927 0.00000 0.00000 -0.02118 -0.02049 -1.22976 D67 0.82608 0.00096 0.00000 -0.01134 -0.01114 0.81495 D68 -0.31058 0.00119 0.00000 -0.01911 -0.01939 -0.32997 D69 -2.32104 0.00061 0.00000 0.00631 0.00605 -2.31498 D70 0.01508 0.00002 0.00000 -0.00550 -0.00543 0.00965 D71 -2.09405 -0.00012 0.00000 -0.02306 -0.02296 -2.11702 D72 2.17185 -0.00012 0.00000 -0.01095 -0.01092 2.16094 D73 2.12411 0.00008 0.00000 0.01451 0.01446 2.13858 D74 0.01499 -0.00005 0.00000 -0.00305 -0.00307 0.01191 D75 -2.00230 -0.00005 0.00000 0.00906 0.00897 -1.99332 D76 -2.14196 0.00008 0.00000 0.00308 0.00308 -2.13888 D77 2.03209 -0.00006 0.00000 -0.01449 -0.01446 2.01763 D78 0.01481 -0.00006 0.00000 -0.00238 -0.00241 0.01240 D79 1.85985 0.00094 0.00000 -0.05441 -0.05434 1.80551 D80 -1.29958 -0.00033 0.00000 -0.08027 -0.08012 -1.37969 D81 -0.12257 0.00024 0.00000 -0.03361 -0.03361 -0.15618 D82 3.00119 -0.00103 0.00000 -0.05947 -0.05939 2.94180 D83 -2.66279 0.00671 0.00000 -0.10371 -0.10410 -2.76689 D84 0.46097 0.00544 0.00000 -0.12957 -0.12988 0.33109 D85 0.02694 0.00010 0.00000 -0.00392 -0.00379 0.02315 D86 -1.93326 0.00036 0.00000 0.05378 0.05350 -1.87976 D87 1.86048 0.00525 0.00000 -0.07876 -0.07976 1.78072 D88 1.97601 0.00010 0.00000 -0.04970 -0.04948 1.92653 D89 0.01581 0.00036 0.00000 0.00800 0.00781 0.02362 D90 -2.47364 0.00524 0.00000 -0.12453 -0.12544 -2.59908 D91 -1.85602 -0.00568 0.00000 0.02515 0.02588 -1.83014 D92 2.46696 -0.00542 0.00000 0.08285 0.08317 2.55012 D93 -0.02249 -0.00053 0.00000 -0.04969 -0.05009 -0.07257 D94 -1.88869 -0.00233 0.00000 0.05543 0.05615 -1.83254 D95 2.00358 0.00397 0.00000 -0.01957 -0.02090 1.98269 D96 0.18424 -0.00049 0.00000 0.04596 0.04592 0.23017 D97 -2.94311 0.00054 0.00000 0.06660 0.06650 -2.87661 D98 -0.17368 0.00074 0.00000 -0.04079 -0.04103 -0.21471 D99 2.95442 -0.00031 0.00000 -0.05954 -0.05979 2.89464 D100 -1.90517 -0.00058 0.00000 0.06069 0.06001 -1.84516 D101 0.09530 -0.00079 0.00000 0.01984 0.02018 0.11548 D102 2.68125 -0.00600 0.00000 0.14044 0.14044 2.82169 D103 1.25334 0.00072 0.00000 0.08426 0.08362 1.33696 D104 -3.02937 0.00051 0.00000 0.04341 0.04379 -2.98558 D105 -0.44342 -0.00470 0.00000 0.16401 0.16405 -0.27937 D106 -1.39494 -0.00206 0.00000 0.06002 0.06243 -1.33251 D107 -1.98410 -0.00309 0.00000 0.06197 0.06398 -1.92012 D108 2.45281 0.00317 0.00000 -0.07529 -0.07622 2.37659 D109 1.86365 0.00214 0.00000 -0.07333 -0.07467 1.78898 Item Value Threshold Converged? Maximum Force 0.019304 0.000450 NO RMS Force 0.003302 0.000300 NO Maximum Displacement 0.155350 0.001800 NO RMS Displacement 0.028027 0.001200 NO Predicted change in Energy= 1.865533D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337065 1.314246 0.128724 2 6 0 -2.333067 0.674433 -0.690488 3 6 0 -2.349811 -0.680761 -0.697422 4 6 0 -1.369776 -1.338952 0.125393 5 6 0 -0.975947 -0.779156 1.446839 6 6 0 -0.949538 0.740833 1.447826 7 1 0 -1.215003 2.407653 0.030303 8 1 0 -2.848889 1.264642 -1.460635 9 1 0 -2.897383 -1.230950 -1.475322 10 1 0 -1.233925 -2.426512 0.003822 11 1 0 0.046121 -1.152533 1.737017 12 1 0 -1.665589 -1.177113 2.240521 13 1 0 0.088783 1.076612 1.726342 14 1 0 -1.614308 1.162679 2.249575 15 6 0 0.146791 0.746619 -1.001189 16 6 0 1.342964 1.156972 -0.206218 17 8 0 1.916254 0.034504 0.411424 18 6 0 1.347432 -1.107255 -0.178853 19 6 0 0.164781 -0.724432 -0.999835 20 1 0 -0.173055 1.425577 -1.803016 21 8 0 1.919678 2.217527 -0.025426 22 8 0 1.921271 -2.161049 0.047076 23 1 0 -0.181204 -1.445227 -1.746155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439614 0.000000 3 C 2.385000 1.355315 0.000000 4 C 2.653401 2.376406 1.438995 0.000000 5 C 2.500033 2.919394 2.548537 1.488185 0.000000 6 C 1.489634 2.547733 2.929809 2.500187 1.520218 7 H 1.104593 2.184870 3.369818 3.751006 3.495636 8 H 2.194114 1.098884 2.148527 3.388504 4.017266 9 H 3.389038 2.136563 1.098942 2.215296 3.526339 10 H 3.744263 3.362445 2.187371 1.102734 2.205138 11 H 3.253430 3.858901 3.448123 2.153334 1.126160 12 H 3.282451 3.530519 3.057128 2.141837 1.124237 13 H 2.154505 3.445021 3.861312 3.244284 2.157694 14 H 2.144258 3.065773 3.553030 3.290912 2.196045 15 C 1.949547 2.500288 2.891835 2.814031 3.095379 16 C 2.705453 3.739059 4.153930 3.701157 3.443623 17 O 3.507383 4.436265 4.465473 3.572980 3.177884 18 C 3.628332 4.120953 3.757714 2.743988 2.854578 19 C 2.772255 2.879543 2.533088 1.999659 2.700087 20 H 2.258082 2.543145 3.224479 3.576803 4.008371 21 O 3.383201 4.572667 5.203863 4.846834 4.419538 22 O 4.764567 5.165593 4.581231 3.393077 3.501834 23 H 3.530705 3.199673 2.527272 2.219614 3.357153 6 7 8 9 10 6 C 0.000000 7 H 2.204118 0.000000 8 H 3.512984 2.489770 0.000000 9 H 4.028253 4.282143 2.496107 0.000000 10 H 3.492577 4.834275 4.286883 2.526723 0.000000 11 H 2.158657 4.144663 4.944572 4.357693 2.503098 12 H 2.195361 4.235403 4.589218 3.915062 2.598106 13 H 1.126246 2.519539 4.338444 4.949009 4.121712 14 H 1.123688 2.575766 3.911552 4.609837 4.250928 15 C 2.683216 2.382749 3.074660 3.660953 3.603496 16 C 2.857377 2.857156 4.376847 5.029249 4.418804 17 O 3.128225 3.947386 5.265399 5.322808 4.018253 18 C 3.367133 4.354813 4.987782 4.440112 2.904688 19 C 3.062638 3.574206 3.640187 3.139984 2.420905 20 H 3.411711 2.326196 2.702446 3.819226 4.385053 21 O 3.547323 3.140935 5.070211 6.099039 5.613658 22 O 4.315619 5.541619 6.063249 5.138308 3.166639 23 H 3.945974 4.366833 3.813326 2.738046 2.265736 11 12 13 14 15 11 H 0.000000 12 H 1.784397 0.000000 13 H 2.229579 2.901978 0.000000 14 H 2.894814 2.340371 1.783732 0.000000 15 C 3.333869 4.182602 2.748033 3.720490 0.000000 16 C 3.285084 4.526133 2.305259 3.844010 1.493720 17 O 2.581404 4.200382 2.480856 4.137203 2.373517 18 C 2.316467 3.864784 3.159627 4.452165 2.356825 19 C 2.772671 3.749011 3.268268 4.157525 1.471162 20 H 4.384805 5.035062 3.556220 4.309271 1.098276 21 O 4.239543 5.432517 2.778949 4.333289 2.501762 22 O 2.718307 4.317975 4.081715 5.329024 3.564011 23 H 3.502832 4.262496 4.300093 4.982049 2.338107 16 17 18 19 20 16 C 0.000000 17 O 1.403595 0.000000 18 C 2.264397 1.405560 0.000000 19 C 2.357462 2.373877 1.489707 0.000000 20 H 2.218158 3.347243 3.371205 2.319865 0.000000 21 O 1.220681 2.226307 3.377156 3.561497 2.857716 22 O 3.377553 2.225585 1.220990 2.499029 4.546749 23 H 3.386139 3.353220 2.215263 1.093730 2.871379 21 22 23 21 O 0.000000 22 O 4.379177 0.000000 23 H 4.559647 2.854554 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 -1.248729 1.348724 0.182506 2 6 0 -2.287931 0.765074 -0.624897 3 6 0 -2.353190 -0.588095 -0.664326 4 6 0 -1.376154 -1.300770 0.115548 5 6 0 -0.928305 -0.788655 1.439128 6 6 0 -0.847667 0.728966 1.476360 7 1 0 -1.090341 2.439322 0.107446 8 1 0 -2.802260 1.392244 -1.366294 9 1 0 -2.940126 -1.098952 -1.440343 10 1 0 -1.282404 -2.389004 -0.036044 11 1 0 0.087005 -1.204805 1.692509 12 1 0 -1.610791 -1.182131 2.241186 13 1 0 0.208877 1.021037 1.734891 14 1 0 -1.475847 1.153455 2.305741 15 6 0 0.183985 0.758193 -1.000430 16 6 0 1.414345 1.106200 -0.228222 17 8 0 1.963121 -0.050895 0.346282 18 6 0 1.338740 -1.156764 -0.256047 19 6 0 0.149510 -0.712151 -1.035328 20 1 0 -0.132219 1.467965 -1.776606 21 8 0 2.033043 2.141004 -0.037296 22 8 0 1.880309 -2.235377 -0.071344 23 1 0 -0.241301 -1.401312 -1.789363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2476832 0.9017358 0.6900491 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0609681040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000867 0.002601 0.003797 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.535543980770E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9989 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 0.035531078 -0.004522798 -0.024380863 2 6 -0.002544699 0.007556564 -0.000459540 3 6 -0.001202033 -0.004751045 0.000813723 4 6 0.030954275 0.005660393 -0.021760630 5 6 -0.006400208 -0.000736426 0.006938738 6 6 -0.006013412 0.000408708 0.006863745 7 1 -0.003797077 0.002182105 0.003485167 8 1 -0.005580437 0.001832231 0.004515854 9 1 -0.003622570 -0.003960583 0.005430166 10 1 -0.003661938 -0.002593780 0.003187051 11 1 -0.000740850 -0.002163371 0.000210071 12 1 -0.002354814 0.002647685 -0.000847960 13 1 -0.000913278 0.002162725 0.000584516 14 1 -0.002660901 -0.002663209 -0.000865844 15 6 -0.026491576 0.006929790 0.024778445 16 6 0.002404860 0.001778147 -0.005768422 17 8 0.005696351 -0.000463220 -0.004362637 18 6 0.002707133 -0.001926542 -0.005774924 19 6 -0.025761878 -0.007598682 0.028736402 20 1 0.008298182 -0.009167855 -0.010733200 21 8 -0.001972484 0.002059652 0.002693657 22 8 -0.001678960 -0.002126013 0.002641827 23 1 0.009805235 0.009455526 -0.015925343 ------------------------------------------------------------------- Cartesian Forces: Max 0.035531078 RMS 0.010497096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012675458 RMS 0.002533834 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 --- -0.01614 0.00154 0.00320 0.00802 0.00884 Eigenvalues --- 0.01113 0.01198 0.01341 0.01525 0.01564 Eigenvalues --- 0.01853 0.02159 0.02236 0.02755 0.02960 Eigenvalues --- 0.02983 0.03213 0.03230 0.03333 0.03425 Eigenvalues --- 0.03646 0.03777 0.04197 0.04575 0.04909 Eigenvalues --- 0.05358 0.06125 0.06438 0.06944 0.07074 Eigenvalues --- 0.07116 0.08364 0.09753 0.09852 0.10150 Eigenvalues --- 0.11896 0.13887 0.14737 0.16378 0.21035 Eigenvalues --- 0.24785 0.25587 0.28521 0.30329 0.31335 Eigenvalues --- 0.31851 0.32009 0.32125 0.33777 0.34414 Eigenvalues --- 0.35232 0.35862 0.37185 0.37346 0.37768 Eigenvalues --- 0.38884 0.40676 0.40723 0.48623 0.57055 Eigenvalues --- 0.67721 1.18424 1.192571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 D90 D102 D105 1 0.40530 0.33558 -0.19121 0.18506 0.18468 D42 D84 D83 D2 D92 1 -0.15930 -0.15757 -0.15661 0.15544 0.15435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04583 -0.05106 -0.03221 -0.01614 2 R2 0.02074 -0.01918 -0.00161 0.00154 3 R3 0.00589 -0.00869 -0.00107 0.00320 4 R4 -0.19840 0.33558 0.00185 0.00802 5 R5 0.09912 0.14089 0.00175 0.00884 6 R6 -0.02071 0.02301 -0.00041 0.01113 7 R7 -0.00243 0.00464 -0.00263 0.01198 8 R8 0.03164 -0.05895 -0.00301 0.01341 9 R9 -0.00244 0.00466 0.00210 0.01525 10 R10 0.25900 -0.02540 0.00280 0.01564 11 R11 0.01574 -0.02208 0.00202 0.01853 12 R12 0.00629 -0.00973 0.00038 0.02159 13 R13 -0.20612 0.40530 0.00197 0.02236 14 R14 0.13627 0.14468 -0.00052 0.02755 15 R15 -0.00114 0.00551 0.00058 0.02960 16 R16 -0.00202 0.00168 -0.00134 0.02983 17 R17 -0.00220 0.00376 0.00026 0.03213 18 R18 -0.00204 0.00117 0.00130 0.03230 19 R19 -0.00209 0.00338 -0.00008 0.03333 20 R20 0.00518 -0.01185 0.00026 0.03425 21 R21 0.05086 -0.07803 0.00301 0.03646 22 R22 0.01587 -0.01229 0.00049 0.03777 23 R23 0.00049 0.00606 -0.00058 0.04197 24 R24 0.00046 0.00038 0.00026 0.04575 25 R25 -0.00021 0.00801 -0.00017 0.04909 26 R26 0.00549 -0.01706 0.00399 0.05358 27 R27 0.00039 0.00090 -0.00007 0.06125 28 R28 0.01637 -0.01210 -0.00019 0.06438 29 A1 -0.05419 0.03753 -0.00121 0.06944 30 A2 -0.00878 0.01853 -0.00169 0.07074 31 A3 0.06900 -0.05792 -0.00053 0.07116 32 A4 0.06196 -0.03980 0.00164 0.08364 33 A5 -0.00564 0.01218 -0.00032 0.09753 34 A6 0.05135 -0.02961 0.00074 0.09852 35 A7 0.04509 -0.05276 -0.00080 0.10150 36 A8 0.02297 -0.05619 -0.00010 0.11896 37 A9 0.03388 -0.04336 0.00204 0.13887 38 A10 -0.02194 0.01574 -0.00187 0.14737 39 A11 0.00281 0.00356 0.00295 0.16378 40 A12 0.02730 -0.02859 -0.00474 0.21035 41 A13 -0.00616 0.01876 0.00068 0.24785 42 A14 0.02985 -0.02670 0.00362 0.25587 43 A15 -0.03136 0.00146 0.00319 0.28521 44 A16 -0.01646 0.00145 0.00011 0.30329 45 A17 0.06630 -0.07286 -0.00160 0.31335 46 A18 -0.05338 0.04401 -0.00123 0.31851 47 A19 -0.01116 0.01936 0.00024 0.32009 48 A20 0.07060 -0.07164 0.00036 0.32125 49 A21 -0.00089 0.01369 0.00083 0.33777 50 A22 0.06118 -0.04363 0.00185 0.34414 51 A23 0.05995 -0.07345 -0.00123 0.35232 52 A24 0.01624 -0.06084 0.00218 0.35862 53 A25 0.02980 -0.04516 -0.00390 0.37185 54 A26 -0.01565 0.01321 0.00070 0.37346 55 A27 0.00104 0.00223 0.00079 0.37768 56 A28 0.00153 -0.00723 -0.00085 0.38884 57 A29 0.00815 0.00129 -0.00273 0.40676 58 A30 -0.00035 -0.00645 0.00088 0.40723 59 A31 0.00695 -0.00410 -0.00102 0.48623 60 A32 -0.00997 0.01274 0.00158 0.57055 61 A33 -0.00116 0.00237 0.00469 0.67721 62 A34 0.00017 -0.00484 -0.00015 1.18424 63 A35 0.00558 0.00135 0.00275 1.19257 64 A36 -0.00129 -0.00691 0.000001000.00000 65 A37 0.00795 -0.00584 0.000001000.00000 66 A38 -0.01101 -0.05014 0.000001000.00000 67 A39 0.01007 -0.00951 0.000001000.00000 68 A40 0.14763 -0.08158 0.000001000.00000 69 A41 -0.00737 0.01254 0.000001000.00000 70 A42 -0.00361 0.01781 0.000001000.00000 71 A43 -0.08486 0.05490 0.000001000.00000 72 A44 0.00573 -0.00920 0.000001000.00000 73 A45 -0.00355 0.00716 0.000001000.00000 74 A46 -0.00219 0.00202 0.000001000.00000 75 A47 0.01030 -0.01348 0.000001000.00000 76 A48 0.00479 -0.00840 0.000001000.00000 77 A49 -0.00142 -0.00050 0.000001000.00000 78 A50 -0.00343 0.00892 0.000001000.00000 79 A51 -0.00520 -0.01510 0.000001000.00000 80 A52 -0.01340 -0.05501 0.000001000.00000 81 A53 0.16603 -0.10918 0.000001000.00000 82 A54 -0.00634 0.01527 0.000001000.00000 83 A55 -0.08152 0.06243 0.000001000.00000 84 A56 0.00551 0.01441 0.000001000.00000 85 A57 -0.13719 0.10227 0.000001000.00000 86 A58 -0.11780 0.08421 0.000001000.00000 87 A59 -0.15792 0.13576 0.000001000.00000 88 D1 -0.13463 0.11526 0.000001000.00000 89 D2 -0.17025 0.15544 0.000001000.00000 90 D3 0.02036 -0.04095 0.000001000.00000 91 D4 -0.01525 -0.00077 0.000001000.00000 92 D5 -0.04245 0.05200 0.000001000.00000 93 D6 -0.07807 0.09218 0.000001000.00000 94 D7 -0.05681 0.03697 0.000001000.00000 95 D8 -0.09242 0.07715 0.000001000.00000 96 D9 0.13275 -0.11095 0.000001000.00000 97 D10 0.13234 -0.09902 0.000001000.00000 98 D11 0.14136 -0.10747 0.000001000.00000 99 D12 -0.01946 0.04349 0.000001000.00000 100 D13 -0.01986 0.05541 0.000001000.00000 101 D14 -0.01085 0.04697 0.000001000.00000 102 D15 0.03377 -0.03400 0.000001000.00000 103 D16 0.03337 -0.02208 0.000001000.00000 104 D17 0.04238 -0.03053 0.000001000.00000 105 D18 0.05103 -0.03925 0.000001000.00000 106 D19 0.05063 -0.02732 0.000001000.00000 107 D20 0.05964 -0.03577 0.000001000.00000 108 D21 0.02805 -0.00037 0.000001000.00000 109 D22 0.01887 -0.01109 0.000001000.00000 110 D23 -0.00618 0.01029 0.000001000.00000 111 D24 0.00243 0.01571 0.000001000.00000 112 D25 -0.00675 0.00499 0.000001000.00000 113 D26 -0.03180 0.02637 0.000001000.00000 114 D27 0.01861 0.00211 0.000001000.00000 115 D28 0.00942 -0.00861 0.000001000.00000 116 D29 -0.01563 0.01277 0.000001000.00000 117 D30 -0.03845 0.03381 0.000001000.00000 118 D31 -0.03349 0.02331 0.000001000.00000 119 D32 -0.00439 -0.00652 0.000001000.00000 120 D33 -0.00335 0.00713 0.000001000.00000 121 D34 -0.03013 0.03319 0.000001000.00000 122 D35 0.04335 -0.06657 0.000001000.00000 123 D36 0.02888 -0.02854 0.000001000.00000 124 D37 0.00210 -0.00249 0.000001000.00000 125 D38 0.07558 -0.10225 0.000001000.00000 126 D39 0.14073 -0.12860 0.000001000.00000 127 D40 -0.02148 0.06581 0.000001000.00000 128 D41 0.03467 -0.04068 0.000001000.00000 129 D42 0.17512 -0.15930 0.000001000.00000 130 D43 0.01291 0.03511 0.000001000.00000 131 D44 0.06907 -0.07139 0.000001000.00000 132 D45 0.12885 -0.08530 0.000001000.00000 133 D46 0.17844 -0.13895 0.000001000.00000 134 D47 -0.13069 0.12487 0.000001000.00000 135 D48 -0.13125 0.11274 0.000001000.00000 136 D49 -0.14105 0.12053 0.000001000.00000 137 D50 0.03012 -0.06647 0.000001000.00000 138 D51 0.02956 -0.07861 0.000001000.00000 139 D52 0.01976 -0.07082 0.000001000.00000 140 D53 -0.02202 0.02349 0.000001000.00000 141 D54 -0.02257 0.01136 0.000001000.00000 142 D55 -0.03237 0.01915 0.000001000.00000 143 D56 -0.04459 0.02646 0.000001000.00000 144 D57 -0.04515 0.01433 0.000001000.00000 145 D58 -0.05495 0.02211 0.000001000.00000 146 D59 -0.00738 0.00967 0.000001000.00000 147 D60 -0.02193 -0.00204 0.000001000.00000 148 D61 0.01998 -0.01407 0.000001000.00000 149 D62 0.01817 -0.00924 0.000001000.00000 150 D63 0.00362 -0.02094 0.000001000.00000 151 D64 0.04553 -0.03297 0.000001000.00000 152 D65 -0.00198 0.00566 0.000001000.00000 153 D66 -0.01653 -0.00604 0.000001000.00000 154 D67 0.02538 -0.01807 0.000001000.00000 155 D68 0.04602 -0.02504 0.000001000.00000 156 D69 0.01655 0.00162 0.000001000.00000 157 D70 -0.00236 -0.00715 0.000001000.00000 158 D71 0.00168 -0.01927 0.000001000.00000 159 D72 -0.01047 -0.00924 0.000001000.00000 160 D73 -0.00556 0.00514 0.000001000.00000 161 D74 -0.00152 -0.00698 0.000001000.00000 162 D75 -0.01367 0.00305 0.000001000.00000 163 D76 0.00741 -0.00259 0.000001000.00000 164 D77 0.01145 -0.01471 0.000001000.00000 165 D78 -0.00070 -0.00468 0.000001000.00000 166 D79 0.02208 -0.04003 0.000001000.00000 167 D80 0.02162 -0.04099 0.000001000.00000 168 D81 0.01797 -0.01453 0.000001000.00000 169 D82 0.01751 -0.01550 0.000001000.00000 170 D83 0.18634 -0.15661 0.000001000.00000 171 D84 0.18589 -0.15757 0.000001000.00000 172 D85 -0.00920 0.00126 0.000001000.00000 173 D86 0.01062 0.06252 0.000001000.00000 174 D87 0.18035 -0.13654 0.000001000.00000 175 D88 -0.02068 -0.05341 0.000001000.00000 176 D89 -0.00086 0.00785 0.000001000.00000 177 D90 0.16886 -0.19121 0.000001000.00000 178 D91 -0.17692 0.09309 0.000001000.00000 179 D92 -0.15710 0.15435 0.000001000.00000 180 D93 0.01263 -0.04471 0.000001000.00000 181 D94 -0.06525 0.09721 0.000001000.00000 182 D95 0.11142 -0.06385 0.000001000.00000 183 D96 -0.02659 0.01244 0.000001000.00000 184 D97 -0.02615 0.01301 0.000001000.00000 185 D98 0.02647 -0.00784 0.000001000.00000 186 D99 0.02498 -0.00725 0.000001000.00000 187 D100 -0.00331 0.03394 0.000001000.00000 188 D101 -0.01654 0.00124 0.000001000.00000 189 D102 -0.18893 0.18506 0.000001000.00000 190 D103 -0.00154 0.03356 0.000001000.00000 191 D104 -0.01478 0.00087 0.000001000.00000 192 D105 -0.18716 0.18468 0.000001000.00000 193 D106 -0.14035 0.08569 0.000001000.00000 194 D107 -0.12187 0.10286 0.000001000.00000 195 D108 0.05203 -0.13447 0.000001000.00000 196 D109 0.07051 -0.11731 0.000001000.00000 RFO step: Lambda0=2.513567068D-02 Lambda=-4.21292140D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.01960983 RMS(Int)= 0.00098488 Iteration 2 RMS(Cart)= 0.00125766 RMS(Int)= 0.00044866 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00044866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72048 -0.00003 0.00000 -0.01792 -0.01835 2.70213 R2 2.81500 0.00370 0.00000 0.00119 0.00119 2.81619 R3 2.08738 0.00143 0.00000 0.00000 0.00000 2.08738 R4 3.68411 -0.01268 0.00000 0.07885 0.07883 3.76294 R5 4.26716 -0.00373 0.00000 0.05293 0.05331 4.32047 R6 2.56117 0.00392 0.00000 0.01565 0.01596 2.57714 R7 2.07659 0.00044 0.00000 0.00191 0.00191 2.07850 R8 2.71931 -0.00193 0.00000 -0.02941 -0.02903 2.69028 R9 2.07670 -0.00006 0.00000 0.00238 0.00238 2.07908 R10 4.77585 0.00023 0.00000 -0.03741 -0.03712 4.73873 R11 2.81226 0.00336 0.00000 -0.00854 -0.00848 2.80378 R12 2.08387 0.00176 0.00000 -0.00464 -0.00464 2.07923 R13 3.77881 -0.01089 0.00000 0.21293 0.21229 3.99110 R14 4.19446 -0.00242 0.00000 0.08914 0.08916 4.28362 R15 2.87280 0.00094 0.00000 0.00161 0.00168 2.87448 R16 2.12813 0.00010 0.00000 -0.00031 -0.00031 2.12783 R17 2.12450 -0.00009 0.00000 0.00238 0.00238 2.12688 R18 2.12830 -0.00005 0.00000 -0.00103 -0.00103 2.12726 R19 2.12346 -0.00004 0.00000 0.00166 0.00166 2.12512 R20 2.82272 0.00016 0.00000 -0.00120 -0.00133 2.82139 R21 2.78009 0.00021 0.00000 -0.04088 -0.04076 2.73933 R22 2.07544 0.00186 0.00000 0.00106 0.00072 2.07616 R23 2.65241 0.00310 0.00000 0.00466 0.00413 2.65654 R24 2.30675 0.00126 0.00000 -0.00005 -0.00005 2.30671 R25 2.65612 0.00257 0.00000 0.00899 0.00875 2.66487 R26 2.81514 0.00019 0.00000 -0.01237 -0.01197 2.80317 R27 2.30734 0.00153 0.00000 0.00043 0.00043 2.30776 R28 2.06685 0.00216 0.00000 -0.00232 -0.00221 2.06464 A1 2.10925 -0.00199 0.00000 -0.00232 -0.00270 2.10655 A2 2.05520 -0.00060 0.00000 0.01345 0.01360 2.06880 A3 1.63823 0.00227 0.00000 -0.01235 -0.01250 1.62573 A4 1.46233 0.00130 0.00000 -0.00432 -0.00437 1.45795 A5 2.01661 -0.00026 0.00000 -0.00107 -0.00112 2.01549 A6 1.77536 0.00163 0.00000 0.00518 0.00560 1.78096 A7 2.26845 0.00278 0.00000 -0.00178 -0.00142 2.26703 A8 1.72385 0.00210 0.00000 -0.01373 -0.01378 1.71007 A9 1.38778 0.00174 0.00000 -0.00881 -0.00880 1.37898 A10 2.04413 -0.00108 0.00000 0.00592 0.00570 2.04983 A11 2.07701 0.00041 0.00000 0.00365 0.00357 2.08059 A12 2.12665 0.00079 0.00000 -0.01534 -0.01529 2.11136 A13 2.03311 0.00004 0.00000 0.01235 0.01276 2.04586 A14 2.10643 0.00113 0.00000 -0.01415 -0.01495 2.09148 A15 1.86919 -0.00098 0.00000 -0.02352 -0.02434 1.84484 A16 2.11193 -0.00104 0.00000 -0.00137 -0.00101 2.11092 A17 1.55317 0.00156 0.00000 -0.02807 -0.02830 1.52487 A18 2.11287 -0.00184 0.00000 0.01030 0.00882 2.12169 A19 2.06232 -0.00059 0.00000 0.01735 0.01517 2.07749 A20 1.63116 0.00230 0.00000 -0.04164 -0.04166 1.58951 A21 2.02225 -0.00015 0.00000 0.01316 0.01193 2.03418 A22 1.75278 0.00146 0.00000 -0.01570 -0.01559 1.73719 A23 2.24595 0.00271 0.00000 -0.02591 -0.02634 2.21960 A24 1.71783 0.00211 0.00000 -0.03608 -0.03563 1.68220 A25 1.36316 0.00163 0.00000 -0.01620 -0.01565 1.34751 A26 1.96197 -0.00055 0.00000 0.00723 0.00722 1.96919 A27 1.92225 -0.00029 0.00000 -0.00011 -0.00031 1.92193 A28 1.90857 0.00008 0.00000 -0.00817 -0.00806 1.90051 A29 1.89185 0.00001 0.00000 0.00838 0.00836 1.90021 A30 1.94349 0.00040 0.00000 -0.01108 -0.01109 1.93240 A31 1.83119 0.00041 0.00000 0.00368 0.00371 1.83490 A32 1.96036 -0.00064 0.00000 0.00823 0.00816 1.96852 A33 1.92203 -0.00016 0.00000 0.00137 0.00143 1.92346 A34 1.91071 0.00016 0.00000 -0.00898 -0.00908 1.90163 A35 1.89048 0.00000 0.00000 0.00673 0.00668 1.89716 A36 1.94501 0.00035 0.00000 -0.00982 -0.00976 1.93525 A37 1.83076 0.00035 0.00000 0.00230 0.00232 1.83308 A38 1.79371 0.00016 0.00000 -0.02109 -0.02119 1.77252 A39 1.87540 0.00150 0.00000 0.00812 0.00778 1.88318 A40 1.59228 0.00358 0.00000 -0.00921 -0.00892 1.58336 A41 1.83839 0.00052 0.00000 0.00594 0.00658 1.84497 A42 2.03973 -0.00076 0.00000 0.00951 0.00906 2.04879 A43 2.24259 -0.00311 0.00000 -0.00311 -0.00342 2.23917 A44 1.91940 -0.00077 0.00000 -0.00771 -0.00781 1.91158 A45 2.34039 -0.00036 0.00000 0.00385 0.00387 2.34426 A46 2.02268 0.00110 0.00000 0.00342 0.00345 2.02613 A47 1.87499 0.00030 0.00000 -0.00440 -0.00461 1.87038 A48 1.92194 -0.00108 0.00000 -0.00719 -0.00651 1.91543 A49 2.01881 0.00118 0.00000 -0.00038 -0.00073 2.01808 A50 2.34182 -0.00012 0.00000 0.00733 0.00697 2.34879 A51 1.87384 0.00057 0.00000 -0.01046 -0.01033 1.86351 A52 1.79276 0.00020 0.00000 -0.03996 -0.03945 1.75331 A53 1.50944 0.00329 0.00000 -0.05125 -0.05066 1.45878 A54 1.84126 0.00122 0.00000 0.01186 0.01084 1.85210 A55 2.28429 -0.00269 0.00000 0.01995 0.01799 2.30228 A56 2.04635 -0.00081 0.00000 0.01971 0.01650 2.06285 A57 1.04150 -0.00452 0.00000 0.01572 0.01550 1.05701 A58 1.35814 -0.00294 0.00000 0.05084 0.05097 1.40911 A59 1.11796 -0.00432 0.00000 0.06567 0.06538 1.18334 D1 -0.64430 -0.00523 0.00000 0.03191 0.03170 -0.61260 D2 2.77458 -0.00582 0.00000 0.05648 0.05641 2.83099 D3 2.98823 0.00124 0.00000 0.00949 0.00928 2.99752 D4 0.12393 0.00064 0.00000 0.03406 0.03399 0.15792 D5 1.20769 -0.00231 0.00000 0.02959 0.02975 1.23744 D6 -1.65662 -0.00291 0.00000 0.05416 0.05446 -1.60216 D7 1.68478 -0.00168 0.00000 0.02564 0.02573 1.71051 D8 -1.17952 -0.00228 0.00000 0.05021 0.05044 -1.12908 D9 0.60876 0.00493 0.00000 -0.01530 -0.01535 0.59341 D10 2.71736 0.00439 0.00000 -0.00025 -0.00023 2.71712 D11 -1.56164 0.00481 0.00000 -0.00181 -0.00179 -1.56343 D12 -3.01355 -0.00148 0.00000 0.01053 0.01037 -3.00318 D13 -0.90495 -0.00202 0.00000 0.02558 0.02548 -0.87947 D14 1.09924 -0.00160 0.00000 0.02402 0.02392 1.12316 D15 -1.16757 0.00178 0.00000 -0.00293 -0.00294 -1.17051 D16 0.94103 0.00124 0.00000 0.01212 0.01217 0.95320 D17 2.94522 0.00166 0.00000 0.01056 0.01062 2.95583 D18 -1.30491 0.00245 0.00000 -0.00415 -0.00408 -1.30899 D19 0.80369 0.00191 0.00000 0.01090 0.01103 0.81472 D20 2.80788 0.00232 0.00000 0.00933 0.00947 2.81735 D21 -3.00584 -0.00069 0.00000 0.01409 0.01428 -2.99156 D22 -1.07163 0.00049 0.00000 0.01470 0.01533 -1.05630 D23 1.21910 -0.00088 0.00000 0.00976 0.01003 1.22913 D24 -0.86587 -0.00177 0.00000 0.00920 0.00901 -0.85686 D25 1.06834 -0.00059 0.00000 0.00982 0.01007 1.07841 D26 -2.92412 -0.00196 0.00000 0.00487 0.00477 -2.91935 D27 1.20284 -0.00090 0.00000 0.00517 0.00501 1.20784 D28 3.13705 0.00028 0.00000 0.00578 0.00606 -3.14007 D29 -0.85542 -0.00109 0.00000 0.00084 0.00077 -0.85465 D30 -1.91248 -0.00174 0.00000 0.01373 0.01402 -1.89846 D31 0.27929 -0.00197 0.00000 0.00558 0.00550 0.28479 D32 2.28029 -0.00035 0.00000 -0.00352 -0.00354 2.27675 D33 0.00610 0.00007 0.00000 -0.00006 0.00001 0.00611 D34 -2.87022 -0.00027 0.00000 0.01293 0.01281 -2.85740 D35 -1.13761 0.00147 0.00000 -0.04277 -0.04256 -1.18017 D36 2.86197 0.00061 0.00000 -0.02202 -0.02188 2.84010 D37 -0.01434 0.00027 0.00000 -0.00903 -0.00908 -0.02342 D38 1.71827 0.00201 0.00000 -0.06473 -0.06445 1.65382 D39 0.64204 0.00519 0.00000 -0.04246 -0.04290 0.59915 D40 -2.95039 -0.00121 0.00000 0.06216 0.06255 -2.88784 D41 -1.17942 0.00239 0.00000 0.00048 0.00037 -1.17905 D42 -2.76572 0.00589 0.00000 -0.05756 -0.05807 -2.82380 D43 -0.07497 -0.00052 0.00000 0.04706 0.04737 -0.02760 D44 1.69600 0.00308 0.00000 -0.01462 -0.01481 1.68119 D45 0.86738 0.00411 0.00000 -0.00997 -0.00925 0.85813 D46 2.99518 0.00568 0.00000 -0.03885 -0.03759 2.95759 D47 -0.62586 -0.00496 0.00000 0.05727 0.05741 -0.56845 D48 -2.73743 -0.00441 0.00000 0.04178 0.04198 -2.69545 D49 1.54213 -0.00478 0.00000 0.04204 0.04224 1.58438 D50 2.95681 0.00139 0.00000 -0.04614 -0.04638 2.91043 D51 0.84523 0.00195 0.00000 -0.06163 -0.06181 0.78343 D52 -1.15839 0.00158 0.00000 -0.06136 -0.06154 -1.21993 D53 1.12840 -0.00180 0.00000 0.00002 -0.00028 1.12812 D54 -0.98318 -0.00124 0.00000 -0.01547 -0.01571 -0.99889 D55 -2.98680 -0.00162 0.00000 -0.01521 -0.01544 -3.00224 D56 1.29115 -0.00230 0.00000 -0.02007 -0.01982 1.27133 D57 -0.82043 -0.00174 0.00000 -0.03556 -0.03525 -0.85568 D58 -2.82404 -0.00212 0.00000 -0.03530 -0.03499 -2.85903 D59 1.03763 -0.00072 0.00000 0.01776 0.01771 1.05534 D60 2.97405 0.00092 0.00000 0.01029 0.01014 2.98420 D61 -1.26443 0.00083 0.00000 0.01726 0.01726 -1.24717 D62 -1.09963 0.00032 0.00000 0.02075 0.02084 -1.07880 D63 0.83679 0.00196 0.00000 0.01328 0.01327 0.85006 D64 2.88149 0.00187 0.00000 0.02025 0.02038 2.90188 D65 3.11701 -0.00053 0.00000 0.02155 0.02179 3.13879 D66 -1.22976 0.00111 0.00000 0.01408 0.01422 -1.21554 D67 0.81495 0.00102 0.00000 0.02105 0.02134 0.83628 D68 -0.32997 0.00175 0.00000 0.03217 0.03171 -0.29826 D69 -2.31498 0.00033 0.00000 0.03106 0.03108 -2.28391 D70 0.00965 -0.00004 0.00000 -0.02733 -0.02705 -0.01740 D71 -2.11702 0.00057 0.00000 -0.03901 -0.03890 -2.15592 D72 2.16094 -0.00004 0.00000 -0.04036 -0.04023 2.12071 D73 2.13858 -0.00075 0.00000 -0.01696 -0.01677 2.12181 D74 0.01191 -0.00014 0.00000 -0.02863 -0.02862 -0.01671 D75 -1.99332 -0.00076 0.00000 -0.02998 -0.02995 -2.02327 D76 -2.13888 -0.00003 0.00000 -0.01370 -0.01355 -2.15243 D77 2.01763 0.00058 0.00000 -0.02537 -0.02540 1.99223 D78 0.01240 -0.00004 0.00000 -0.02672 -0.02672 -0.01432 D79 1.80551 0.00218 0.00000 -0.00543 -0.00570 1.79981 D80 -1.37969 0.00132 0.00000 -0.01872 -0.01887 -1.39857 D81 -0.15618 0.00029 0.00000 -0.00824 -0.00825 -0.16444 D82 2.94180 -0.00057 0.00000 -0.02153 -0.02143 2.92037 D83 -2.76689 0.00619 0.00000 -0.02473 -0.02501 -2.79190 D84 0.33109 0.00532 0.00000 -0.03802 -0.03819 0.29290 D85 0.02315 0.00021 0.00000 -0.02034 -0.02004 0.00311 D86 -1.87976 -0.00076 0.00000 0.02363 0.02369 -1.85607 D87 1.78072 0.00408 0.00000 -0.09270 -0.09294 1.68778 D88 1.92653 0.00121 0.00000 -0.03822 -0.03791 1.88862 D89 0.02362 0.00024 0.00000 0.00576 0.00583 0.02944 D90 -2.59908 0.00508 0.00000 -0.11058 -0.11081 -2.70989 D91 -1.83014 -0.00442 0.00000 -0.01323 -0.01284 -1.84298 D92 2.55012 -0.00539 0.00000 0.03075 0.03090 2.58102 D93 -0.07257 -0.00055 0.00000 -0.08559 -0.08574 -0.15831 D94 -1.83254 -0.00196 0.00000 0.02726 0.02743 -1.80511 D95 1.98269 0.00398 0.00000 0.00157 0.00130 1.98399 D96 0.23017 -0.00067 0.00000 0.00602 0.00586 0.23602 D97 -2.87661 0.00005 0.00000 0.01655 0.01627 -2.86034 D98 -0.21471 0.00086 0.00000 -0.00263 -0.00262 -0.21733 D99 2.89464 0.00020 0.00000 -0.00878 -0.00868 2.88595 D100 -1.84516 -0.00178 0.00000 0.02132 0.02125 -1.82391 D101 0.11548 -0.00064 0.00000 -0.00161 -0.00165 0.11382 D102 2.82169 -0.00547 0.00000 0.09646 0.09682 2.91852 D103 1.33696 -0.00097 0.00000 0.02935 0.02922 1.36619 D104 -2.98558 0.00017 0.00000 0.00643 0.00632 -2.97926 D105 -0.27937 -0.00466 0.00000 0.10449 0.10480 -0.17457 D106 -1.33251 -0.00340 0.00000 0.04391 0.04502 -1.28750 D107 -1.92012 -0.00305 0.00000 0.05516 0.05592 -1.86421 D108 2.37659 0.00152 0.00000 -0.08158 -0.08162 2.29497 D109 1.78898 0.00187 0.00000 -0.07032 -0.07072 1.71827 Item Value Threshold Converged? Maximum Force 0.012675 0.000450 NO RMS Force 0.002534 0.000300 NO Maximum Displacement 0.091590 0.001800 NO RMS Displacement 0.020214 0.001200 NO Predicted change in Energy= 9.885885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345523 1.317505 0.135449 2 6 0 -2.320841 0.670365 -0.685888 3 6 0 -2.348601 -0.693055 -0.673007 4 6 0 -1.407268 -1.355635 0.164620 5 6 0 -0.982841 -0.778700 1.463989 6 6 0 -0.959590 0.742202 1.454908 7 1 0 -1.212996 2.409617 0.036171 8 1 0 -2.804489 1.238751 -1.493846 9 1 0 -2.879739 -1.237208 -1.468137 10 1 0 -1.233680 -2.433095 0.024755 11 1 0 0.041238 -1.157008 1.739703 12 1 0 -1.665173 -1.161664 2.273007 13 1 0 0.071653 1.089112 1.743682 14 1 0 -1.639877 1.158232 2.247860 15 6 0 0.169410 0.748589 -1.024911 16 6 0 1.346295 1.158683 -0.202805 17 8 0 1.905349 0.026420 0.414977 18 6 0 1.348565 -1.107340 -0.212089 19 6 0 0.192831 -0.700624 -1.048302 20 1 0 -0.159405 1.437062 -1.815439 21 8 0 1.923994 2.216313 -0.008683 22 8 0 1.920654 -2.164509 0.003490 23 1 0 -0.210451 -1.425657 -1.759199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429906 0.000000 3 C 2.387911 1.363763 0.000000 4 C 2.674012 2.379633 1.423635 0.000000 5 C 2.508114 2.917535 2.537595 1.483696 0.000000 6 C 1.490264 2.537947 2.918447 2.503234 1.521108 7 H 1.104594 2.184877 3.379216 3.772448 3.501001 8 H 2.188467 1.099897 2.147902 3.381357 4.017126 9 H 3.384061 2.136145 1.100201 2.201838 3.522190 10 H 3.753899 3.364282 2.181205 1.100279 2.207110 11 H 3.258826 3.847363 3.427499 2.149072 1.125998 12 H 3.289013 3.541368 3.060337 2.132941 1.125499 13 H 2.155682 3.435432 3.856700 3.264572 2.163078 14 H 2.138759 3.051001 3.530016 3.273152 2.190401 15 C 1.991262 2.514440 2.922765 2.885941 3.139255 16 C 2.717632 3.730913 4.159601 3.746852 3.457821 17 O 3.509017 4.414437 4.449431 3.598081 3.176521 18 C 3.641259 4.104785 3.748748 2.792521 2.890102 19 C 2.800116 2.886088 2.569004 2.111998 2.774871 20 H 2.286293 2.556466 3.261155 3.643756 4.042561 21 O 3.393873 4.568062 5.211604 4.887346 4.425896 22 O 4.775955 5.148013 4.566110 3.428601 3.533243 23 H 3.521792 3.162128 2.507629 2.266794 3.376993 6 7 8 9 10 6 C 0.000000 7 H 2.203928 0.000000 8 H 3.513597 2.498946 0.000000 9 H 4.018611 4.282558 2.477235 0.000000 10 H 3.493276 4.842769 4.272709 2.523565 0.000000 11 H 2.165586 4.146798 4.928860 4.339214 2.488948 12 H 2.189027 4.238153 4.609687 3.934087 2.618656 13 H 1.125699 2.511902 4.333148 4.943507 4.130926 14 H 1.124564 2.576773 3.919587 4.591735 4.243209 15 C 2.724735 2.407479 3.050284 3.665671 3.632296 16 C 2.870291 2.858657 4.347667 5.020032 4.428196 17 O 3.130762 3.942993 5.224550 5.295275 4.006868 18 C 3.395182 4.358006 4.939119 4.412830 2.912337 19 C 3.110608 3.581345 3.597723 3.147200 2.487537 20 H 3.437775 2.341875 2.671932 3.830477 4.417975 21 O 3.553893 3.143261 5.051722 6.093658 5.620411 22 O 4.341819 5.544679 6.012585 5.105815 3.165820 23 H 3.948583 4.351756 3.728071 2.691714 2.290070 11 12 13 14 15 11 H 0.000000 12 H 1.787812 0.000000 13 H 2.246329 2.891840 0.000000 14 H 2.905978 2.320170 1.785583 0.000000 15 C 3.360182 4.229778 2.791169 3.761962 0.000000 16 C 3.292253 4.536804 2.327738 3.863027 1.493015 17 O 2.574939 4.196718 2.501442 4.148383 2.368183 18 C 2.349694 3.906567 3.206235 4.484969 2.344261 19 C 2.829176 3.833514 3.318587 4.204622 1.449591 20 H 4.405507 5.073077 3.583546 4.333583 1.098658 21 O 4.240391 5.431294 2.787927 4.348873 2.503098 22 O 2.749854 4.360569 4.127121 5.362386 3.551142 23 H 3.518215 4.294717 4.321322 4.977576 2.326117 16 17 18 19 20 16 C 0.000000 17 O 1.405778 0.000000 18 C 2.266043 1.410189 0.000000 19 C 2.345712 2.366959 1.483371 0.000000 20 H 2.223784 3.350802 3.364326 2.298320 0.000000 21 O 1.220657 2.230575 3.379225 3.547712 2.865685 22 O 3.378764 2.229288 1.221216 2.496918 4.539435 23 H 3.394795 3.363359 2.219326 1.092559 2.863727 21 22 23 21 O 0.000000 22 O 4.380841 0.000000 23 H 4.569914 2.862619 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 -1.246594 1.366300 0.159782 2 6 0 -2.259334 0.775626 -0.658810 3 6 0 -2.347664 -0.585257 -0.665559 4 6 0 -1.427040 -1.301601 0.150554 5 6 0 -0.962132 -0.763867 1.452881 6 6 0 -0.871245 0.754468 1.465792 7 1 0 -1.066709 2.452836 0.074879 8 1 0 -2.726609 1.377118 -1.452305 9 1 0 -2.911800 -1.093167 -1.461939 10 1 0 -1.303284 -2.383455 -0.007217 11 1 0 0.047233 -1.191391 1.710324 12 1 0 -1.651325 -1.128413 2.264587 13 1 0 0.177743 1.050847 1.746829 14 1 0 -1.522982 1.188189 2.273115 15 6 0 0.227786 0.748400 -1.027454 16 6 0 1.431326 1.093331 -0.214061 17 8 0 1.946574 -0.071875 0.380100 18 6 0 1.332516 -1.170157 -0.256565 19 6 0 0.186335 -0.699902 -1.072359 20 1 0 -0.079265 1.462712 -1.803681 21 8 0 2.057812 2.121214 -0.011635 22 8 0 1.859419 -2.254824 -0.063595 23 1 0 -0.257154 -1.395446 -1.788754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2372214 0.8956978 0.6889205 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2132496328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.002918 0.005734 0.004789 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.446785601442E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9991 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 0.019699476 -0.003575696 -0.017344864 2 6 0.002643985 0.012018477 0.001621173 3 6 0.002034280 -0.009401862 0.001572227 4 6 0.016035562 0.004805399 -0.017123521 5 6 -0.004583063 -0.000032944 0.005531443 6 6 -0.004744544 0.000606048 0.004480560 7 1 -0.003092727 0.001283618 0.002556489 8 1 -0.005579154 0.002019062 0.004591079 9 1 -0.003450771 -0.003630878 0.005016574 10 1 -0.003187897 -0.003131179 0.003027269 11 1 -0.000395001 -0.001422036 0.000102031 12 1 -0.001762983 0.001996111 -0.000827757 13 1 -0.000535735 0.001535527 0.000199917 14 1 -0.002199437 -0.002215647 -0.000921859 15 6 -0.017490956 0.002878577 0.013842527 16 6 0.003625378 0.000180909 -0.003624006 17 8 0.005086107 -0.000195642 -0.005179644 18 6 0.003889141 -0.000908783 -0.003682594 19 6 -0.015732603 -0.003683303 0.021158165 20 1 0.006416753 -0.007735660 -0.007661674 21 8 -0.002534923 0.001494552 0.002841451 22 8 -0.002034374 -0.001787365 0.002845442 23 1 0.007893486 0.008902715 -0.013020427 ------------------------------------------------------------------- Cartesian Forces: Max 0.021158165 RMS 0.007244742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007592606 RMS 0.001914008 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 --- -0.02994 0.00211 0.00346 0.00805 0.00925 Eigenvalues --- 0.01107 0.01236 0.01319 0.01517 0.01572 Eigenvalues --- 0.01925 0.02167 0.02205 0.02711 0.02936 Eigenvalues --- 0.02963 0.03191 0.03221 0.03331 0.03415 Eigenvalues --- 0.03562 0.03766 0.04179 0.04556 0.04864 Eigenvalues --- 0.05369 0.06091 0.06417 0.06920 0.07050 Eigenvalues --- 0.07114 0.08269 0.09681 0.09803 0.10069 Eigenvalues --- 0.11819 0.13841 0.14701 0.16344 0.20948 Eigenvalues --- 0.24505 0.25482 0.28401 0.30316 0.31295 Eigenvalues --- 0.31730 0.32007 0.32123 0.33749 0.34389 Eigenvalues --- 0.35219 0.35822 0.37106 0.37332 0.37747 Eigenvalues --- 0.38806 0.40625 0.40698 0.48420 0.57023 Eigenvalues --- 0.67562 1.18422 1.192531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 D90 R14 R5 1 0.45607 0.36195 -0.20042 0.19246 0.17706 D102 D105 D92 D108 D87 1 0.16303 0.16095 0.14892 -0.14761 -0.14438 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04739 -0.07350 -0.01823 -0.02994 2 R2 0.01983 -0.01872 -0.00185 0.00211 3 R3 0.00544 -0.00912 -0.00181 0.00346 4 R4 -0.19420 0.36195 0.00230 0.00805 5 R5 0.11199 0.17706 0.00109 0.00925 6 R6 -0.02422 0.04171 -0.00157 0.01107 7 R7 -0.00238 0.00418 -0.00116 0.01236 8 R8 0.03114 -0.08307 0.00473 0.01319 9 R9 -0.00243 0.00434 0.00428 0.01517 10 R10 0.27362 0.00632 0.00068 0.01572 11 R11 0.01380 -0.01625 0.00093 0.01925 12 R12 0.00609 -0.00521 -0.00001 0.02167 13 R13 -0.20648 0.45607 0.00424 0.02205 14 R14 0.14818 0.19246 -0.00080 0.02711 15 R15 -0.00142 0.00574 -0.00195 0.02936 16 R16 -0.00177 0.00118 -0.00048 0.02963 17 R17 -0.00222 0.00331 -0.00015 0.03191 18 R18 -0.00172 0.00073 0.00135 0.03221 19 R19 -0.00208 0.00321 0.00026 0.03331 20 R20 0.00468 -0.00665 -0.00081 0.03415 21 R21 0.05412 -0.09353 0.00512 0.03562 22 R22 0.01591 -0.01713 0.00175 0.03766 23 R23 0.00017 0.00284 0.00130 0.04179 24 R24 0.00057 -0.00004 0.00134 0.04556 25 R25 -0.00061 0.00683 0.00113 0.04864 26 R26 0.00525 -0.01353 -0.00083 0.05369 27 R27 0.00049 0.00074 0.00170 0.06091 28 R28 0.01509 -0.01730 -0.00107 0.06417 29 A1 -0.04912 0.02723 -0.00143 0.06920 30 A2 -0.00944 0.01971 0.00265 0.07050 31 A3 0.06813 -0.04709 -0.00033 0.07114 32 A4 0.06170 -0.03016 0.00490 0.08269 33 A5 -0.00434 0.01060 0.00025 0.09681 34 A6 0.05147 -0.02786 0.00083 0.09803 35 A7 0.04400 -0.05521 -0.00076 0.10069 36 A8 0.01818 -0.05204 -0.00075 0.11819 37 A9 0.02829 -0.03245 0.00224 0.13841 38 A10 -0.02291 0.01673 -0.00145 0.14701 39 A11 0.00170 0.00895 0.00121 0.16344 40 A12 0.02791 -0.03047 -0.00500 0.20948 41 A13 -0.00666 0.02224 -0.00055 0.24505 42 A14 0.03053 -0.02146 0.00119 0.25482 43 A15 -0.02600 -0.01466 0.00537 0.28401 44 A16 -0.01824 -0.00048 0.00065 0.30316 45 A17 0.05899 -0.05167 -0.00058 0.31295 46 A18 -0.04561 0.03259 -0.00169 0.31730 47 A19 -0.00777 0.01826 0.00021 0.32007 48 A20 0.07129 -0.06603 -0.00014 0.32123 49 A21 0.00376 0.00644 0.00163 0.33749 50 A22 0.06289 -0.05018 0.00300 0.34389 51 A23 0.06363 -0.08556 -0.00132 0.35219 52 A24 0.01163 -0.05360 0.00341 0.35822 53 A25 0.02096 -0.02515 -0.00535 0.37106 54 A26 -0.01741 0.01457 -0.00028 0.37332 55 A27 0.00247 0.00133 0.00151 0.37747 56 A28 0.00257 -0.01176 -0.00373 0.38806 57 A29 0.00724 0.00508 -0.00133 0.40625 58 A30 0.00155 -0.01116 -0.00030 0.40698 59 A31 0.00523 0.00097 -0.00624 0.48420 60 A32 -0.00987 0.01278 -0.00064 0.57023 61 A33 -0.00093 0.00184 0.00677 0.67562 62 A34 0.00124 -0.00918 -0.00040 1.18422 63 A35 0.00381 0.00548 0.00162 1.19253 64 A36 0.00028 -0.01242 0.000001000.00000 65 A37 0.00665 0.00068 0.000001000.00000 66 A38 -0.01854 -0.05221 0.000001000.00000 67 A39 0.00977 -0.00729 0.000001000.00000 68 A40 0.15181 -0.07298 0.000001000.00000 69 A41 -0.00874 0.01302 0.000001000.00000 70 A42 -0.00022 0.02084 0.000001000.00000 71 A43 -0.08152 0.04291 0.000001000.00000 72 A44 0.00646 -0.00808 0.000001000.00000 73 A45 -0.00371 0.00411 0.000001000.00000 74 A46 -0.00280 0.00410 0.000001000.00000 75 A47 0.00958 -0.01090 0.000001000.00000 76 A48 0.00490 -0.00993 0.000001000.00000 77 A49 -0.00142 0.00005 0.000001000.00000 78 A50 -0.00353 0.00996 0.000001000.00000 79 A51 -0.00764 -0.01696 0.000001000.00000 80 A52 -0.01972 -0.05447 0.000001000.00000 81 A53 0.16935 -0.10534 0.000001000.00000 82 A54 -0.00680 0.01998 0.000001000.00000 83 A55 -0.07177 0.03464 0.000001000.00000 84 A56 0.01616 0.01621 0.000001000.00000 85 A57 -0.14076 0.09945 0.000001000.00000 86 A58 -0.12514 0.09313 0.000001000.00000 87 A59 -0.16486 0.14089 0.000001000.00000 88 D1 -0.13541 0.10190 0.000001000.00000 89 D2 -0.16402 0.12429 0.000001000.00000 90 D3 0.01539 -0.03797 0.000001000.00000 91 D4 -0.01322 -0.01558 0.000001000.00000 92 D5 -0.04244 0.04526 0.000001000.00000 93 D6 -0.07104 0.06765 0.000001000.00000 94 D7 -0.05734 0.02358 0.000001000.00000 95 D8 -0.08594 0.04596 0.000001000.00000 96 D9 0.13276 -0.10144 0.000001000.00000 97 D10 0.13016 -0.08423 0.000001000.00000 98 D11 0.13832 -0.08758 0.000001000.00000 99 D12 -0.01451 0.03654 0.000001000.00000 100 D13 -0.01710 0.05375 0.000001000.00000 101 D14 -0.00895 0.05040 0.000001000.00000 102 D15 0.03343 -0.03554 0.000001000.00000 103 D16 0.03083 -0.01833 0.000001000.00000 104 D17 0.03899 -0.02168 0.000001000.00000 105 D18 0.04766 -0.03249 0.000001000.00000 106 D19 0.04507 -0.01527 0.000001000.00000 107 D20 0.05322 -0.01862 0.000001000.00000 108 D21 0.02821 0.00466 0.000001000.00000 109 D22 0.01404 -0.00557 0.000001000.00000 110 D23 -0.00551 0.00711 0.000001000.00000 111 D24 0.00689 0.01394 0.000001000.00000 112 D25 -0.00728 0.00371 0.000001000.00000 113 D26 -0.02683 0.01640 0.000001000.00000 114 D27 0.02218 0.00099 0.000001000.00000 115 D28 0.00801 -0.00924 0.000001000.00000 116 D29 -0.01154 0.00345 0.000001000.00000 117 D30 -0.03735 0.02512 0.000001000.00000 118 D31 -0.02720 0.00947 0.000001000.00000 119 D32 -0.00235 -0.01243 0.000001000.00000 120 D33 -0.00295 0.01557 0.000001000.00000 121 D34 -0.02170 0.01429 0.000001000.00000 122 D35 0.04399 -0.06414 0.000001000.00000 123 D36 0.02120 0.00014 0.000001000.00000 124 D37 0.00245 -0.00113 0.000001000.00000 125 D38 0.06814 -0.07957 0.000001000.00000 126 D39 0.14463 -0.13376 0.000001000.00000 127 D40 -0.02077 0.05941 0.000001000.00000 128 D41 0.03196 -0.03752 0.000001000.00000 129 D42 0.17183 -0.13594 0.000001000.00000 130 D43 0.00643 0.05723 0.000001000.00000 131 D44 0.05916 -0.03970 0.000001000.00000 132 D45 0.12607 -0.06435 0.000001000.00000 133 D46 0.17270 -0.10383 0.000001000.00000 134 D47 -0.13525 0.12758 0.000001000.00000 135 D48 -0.13429 0.10997 0.000001000.00000 136 D49 -0.14334 0.11469 0.000001000.00000 137 D50 0.02812 -0.06312 0.000001000.00000 138 D51 0.02908 -0.08073 0.000001000.00000 139 D52 0.02002 -0.07601 0.000001000.00000 140 D53 -0.02074 0.02429 0.000001000.00000 141 D54 -0.01978 0.00669 0.000001000.00000 142 D55 -0.02883 0.01140 0.000001000.00000 143 D56 -0.03878 0.01354 0.000001000.00000 144 D57 -0.03782 -0.00407 0.000001000.00000 145 D58 -0.04687 0.00065 0.000001000.00000 146 D59 -0.00806 0.00178 0.000001000.00000 147 D60 -0.02555 -0.00299 0.000001000.00000 148 D61 0.01681 -0.00058 0.000001000.00000 149 D62 0.01549 -0.01119 0.000001000.00000 150 D63 -0.00199 -0.01597 0.000001000.00000 151 D64 0.04037 -0.01356 0.000001000.00000 152 D65 -0.00502 0.00652 0.000001000.00000 153 D66 -0.02251 0.00174 0.000001000.00000 154 D67 0.01985 0.00416 0.000001000.00000 155 D68 0.03918 0.00030 0.000001000.00000 156 D69 0.01372 0.01787 0.000001000.00000 157 D70 -0.00065 -0.01107 0.000001000.00000 158 D71 0.00443 -0.02588 0.000001000.00000 159 D72 -0.00593 -0.02303 0.000001000.00000 160 D73 -0.00404 0.00411 0.000001000.00000 161 D74 0.00104 -0.01070 0.000001000.00000 162 D75 -0.00933 -0.00785 0.000001000.00000 163 D76 0.00731 0.00202 0.000001000.00000 164 D77 0.01238 -0.01279 0.000001000.00000 165 D78 0.00202 -0.00994 0.000001000.00000 166 D79 0.01379 -0.02173 0.000001000.00000 167 D80 0.01260 -0.01865 0.000001000.00000 168 D81 0.01329 0.00217 0.000001000.00000 169 D82 0.01211 0.00524 0.000001000.00000 170 D83 0.17937 -0.12917 0.000001000.00000 171 D84 0.17819 -0.12610 0.000001000.00000 172 D85 -0.00748 0.00533 0.000001000.00000 173 D86 0.02021 0.06471 0.000001000.00000 174 D87 0.19394 -0.14438 0.000001000.00000 175 D88 -0.02819 -0.05071 0.000001000.00000 176 D89 -0.00049 0.00867 0.000001000.00000 177 D90 0.17324 -0.20042 0.000001000.00000 178 D91 -0.18206 0.08954 0.000001000.00000 179 D92 -0.15436 0.14892 0.000001000.00000 180 D93 0.01937 -0.06017 0.000001000.00000 181 D94 -0.06025 0.09548 0.000001000.00000 182 D95 0.11532 -0.05754 0.000001000.00000 183 D96 -0.01909 -0.01584 0.000001000.00000 184 D97 -0.01804 -0.01838 0.000001000.00000 185 D98 0.01944 0.02101 0.000001000.00000 186 D99 0.01823 0.02303 0.000001000.00000 187 D100 0.00533 0.01603 0.000001000.00000 188 D101 -0.01257 -0.01694 0.000001000.00000 189 D102 -0.18119 0.16303 0.000001000.00000 190 D103 0.00672 0.01395 0.000001000.00000 191 D104 -0.01117 -0.01902 0.000001000.00000 192 D105 -0.17979 0.16095 0.000001000.00000 193 D106 -0.15297 0.08291 0.000001000.00000 194 D107 -0.13168 0.11281 0.000001000.00000 195 D108 0.04472 -0.14761 0.000001000.00000 196 D109 0.06601 -0.11771 0.000001000.00000 RFO step: Lambda0=8.621351600D-03 Lambda=-6.20805872D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.02218556 RMS(Int)= 0.00064666 Iteration 2 RMS(Cart)= 0.00080816 RMS(Int)= 0.00037089 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00037089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70213 -0.00469 0.00000 -0.03006 -0.03041 2.67172 R2 2.81619 0.00178 0.00000 0.00042 0.00025 2.81645 R3 2.08738 0.00067 0.00000 -0.00083 -0.00083 2.08655 R4 3.76294 -0.00612 0.00000 0.07813 0.07793 3.84087 R5 4.32047 -0.00137 0.00000 0.07786 0.07789 4.39836 R6 2.57714 0.00759 0.00000 0.02267 0.02285 2.59999 R7 2.07850 0.00012 0.00000 0.00094 0.00094 2.07945 R8 2.69028 -0.00556 0.00000 -0.03924 -0.03888 2.65140 R9 2.07908 -0.00016 0.00000 0.00148 0.00148 2.08056 R10 4.73873 0.00075 0.00000 0.00714 0.00756 4.74629 R11 2.80378 0.00253 0.00000 -0.00237 -0.00232 2.80146 R12 2.07923 0.00218 0.00000 -0.00116 -0.00116 2.07807 R13 3.99110 -0.00471 0.00000 0.20479 0.20472 4.19582 R14 4.28362 -0.00026 0.00000 0.12374 0.12370 4.40732 R15 2.87448 0.00052 0.00000 0.00068 0.00053 2.87501 R16 2.12783 0.00014 0.00000 -0.00087 -0.00087 2.12696 R17 2.12688 -0.00021 0.00000 0.00189 0.00189 2.12877 R18 2.12726 0.00003 0.00000 -0.00149 -0.00149 2.12577 R19 2.12512 -0.00014 0.00000 0.00147 0.00147 2.12659 R20 2.82139 0.00124 0.00000 0.00332 0.00327 2.82466 R21 2.73933 -0.00138 0.00000 -0.03731 -0.03707 2.70226 R22 2.07616 0.00039 0.00000 -0.00311 -0.00339 2.07277 R23 2.65654 0.00139 0.00000 -0.00034 -0.00073 2.65580 R24 2.30671 0.00055 0.00000 -0.00028 -0.00028 2.30642 R25 2.66487 0.00096 0.00000 0.00495 0.00486 2.66973 R26 2.80317 0.00157 0.00000 -0.00810 -0.00787 2.79530 R27 2.30776 0.00110 0.00000 0.00014 0.00014 2.30790 R28 2.06464 0.00022 0.00000 -0.00760 -0.00756 2.05708 A1 2.10655 -0.00132 0.00000 -0.01078 -0.01085 2.09571 A2 2.06880 -0.00063 0.00000 0.01268 0.01282 2.08162 A3 1.62573 0.00199 0.00000 0.00434 0.00400 1.62973 A4 1.45795 0.00133 0.00000 0.01015 0.00981 1.46777 A5 2.01549 -0.00011 0.00000 -0.00156 -0.00161 2.01388 A6 1.78096 0.00089 0.00000 0.00384 0.00419 1.78515 A7 2.26703 0.00132 0.00000 -0.00610 -0.00563 2.26140 A8 1.71007 0.00167 0.00000 -0.00860 -0.00858 1.70149 A9 1.37898 0.00166 0.00000 0.00128 0.00115 1.38013 A10 2.04983 -0.00077 0.00000 0.00709 0.00706 2.05688 A11 2.08059 0.00016 0.00000 0.00853 0.00844 2.08903 A12 2.11136 0.00082 0.00000 -0.01117 -0.01120 2.10016 A13 2.04586 -0.00013 0.00000 0.01191 0.01229 2.05815 A14 2.09148 0.00153 0.00000 -0.00377 -0.00425 2.08722 A15 1.84484 -0.00151 0.00000 -0.03358 -0.03391 1.81093 A16 2.11092 -0.00114 0.00000 -0.00059 -0.00089 2.11004 A17 1.52487 0.00160 0.00000 0.01039 0.01071 1.53558 A18 2.12169 -0.00135 0.00000 -0.00016 -0.00130 2.12039 A19 2.07749 -0.00017 0.00000 0.01892 0.01799 2.09548 A20 1.58951 0.00205 0.00000 -0.02418 -0.02463 1.56488 A21 2.03418 0.00002 0.00000 0.00419 0.00362 2.03780 A22 1.73719 0.00060 0.00000 -0.02027 -0.02001 1.71719 A23 2.21960 0.00102 0.00000 -0.03253 -0.03267 2.18693 A24 1.68220 0.00182 0.00000 -0.02333 -0.02296 1.65924 A25 1.34751 0.00191 0.00000 0.00900 0.00890 1.35642 A26 1.96919 -0.00041 0.00000 0.00836 0.00848 1.97767 A27 1.92193 -0.00018 0.00000 -0.00038 -0.00072 1.92122 A28 1.90051 0.00000 0.00000 -0.01112 -0.01103 1.88948 A29 1.90021 0.00002 0.00000 0.01062 0.01074 1.91095 A30 1.93240 0.00024 0.00000 -0.01448 -0.01473 1.91767 A31 1.83490 0.00038 0.00000 0.00687 0.00695 1.84186 A32 1.96852 -0.00015 0.00000 0.00548 0.00539 1.97390 A33 1.92346 -0.00025 0.00000 0.00244 0.00253 1.92599 A34 1.90163 -0.00008 0.00000 -0.01223 -0.01243 1.88920 A35 1.89716 -0.00007 0.00000 0.00961 0.00959 1.90675 A36 1.93525 0.00010 0.00000 -0.01342 -0.01346 1.92180 A37 1.83308 0.00049 0.00000 0.00841 0.00847 1.84155 A38 1.77252 0.00041 0.00000 -0.01800 -0.01782 1.75470 A39 1.88318 0.00117 0.00000 0.00920 0.00935 1.89253 A40 1.58336 0.00210 0.00000 0.00601 0.00609 1.58945 A41 1.84497 -0.00003 0.00000 0.00386 0.00407 1.84904 A42 2.04879 -0.00029 0.00000 0.01389 0.01378 2.06256 A43 2.23917 -0.00189 0.00000 -0.01707 -0.01726 2.22191 A44 1.91158 -0.00010 0.00000 -0.00245 -0.00270 1.90888 A45 2.34426 -0.00064 0.00000 -0.00032 -0.00020 2.34406 A46 2.02613 0.00071 0.00000 0.00281 0.00293 2.02907 A47 1.87038 0.00019 0.00000 0.00208 0.00159 1.87197 A48 1.91543 -0.00083 0.00000 -0.00487 -0.00474 1.91070 A49 2.01808 0.00086 0.00000 -0.00123 -0.00129 2.01680 A50 2.34879 -0.00004 0.00000 0.00628 0.00621 2.35500 A51 1.86351 0.00027 0.00000 -0.01286 -0.01308 1.85042 A52 1.75331 0.00068 0.00000 -0.02933 -0.02852 1.72479 A53 1.45878 0.00199 0.00000 -0.02781 -0.02817 1.43061 A54 1.85210 0.00107 0.00000 0.01298 0.01228 1.86437 A55 2.30228 -0.00213 0.00000 -0.01695 -0.01839 2.28388 A56 2.06285 -0.00018 0.00000 0.03182 0.03110 2.09395 A57 1.05701 -0.00236 0.00000 0.00472 0.00451 1.06152 A58 1.40911 -0.00166 0.00000 0.04537 0.04591 1.45502 A59 1.18334 -0.00220 0.00000 0.04729 0.04721 1.23055 D1 -0.61260 -0.00399 0.00000 0.00809 0.00804 -0.60456 D2 2.83099 -0.00487 0.00000 -0.00569 -0.00576 2.82523 D3 2.99752 0.00097 0.00000 0.00753 0.00749 3.00500 D4 0.15792 0.00009 0.00000 -0.00626 -0.00631 0.15161 D5 1.23744 -0.00197 0.00000 0.01294 0.01302 1.25046 D6 -1.60216 -0.00286 0.00000 -0.00085 -0.00078 -1.60294 D7 1.71051 -0.00195 0.00000 0.00345 0.00369 1.71420 D8 -1.12908 -0.00283 0.00000 -0.01033 -0.01011 -1.13919 D9 0.59341 0.00373 0.00000 0.00220 0.00199 0.59540 D10 2.71712 0.00336 0.00000 0.02011 0.02003 2.73715 D11 -1.56343 0.00376 0.00000 0.02463 0.02453 -1.53890 D12 -3.00318 -0.00120 0.00000 0.00648 0.00633 -2.99685 D13 -0.87947 -0.00158 0.00000 0.02439 0.02438 -0.85509 D14 1.12316 -0.00118 0.00000 0.02891 0.02888 1.15204 D15 -1.17051 0.00119 0.00000 -0.00194 -0.00189 -1.17240 D16 0.95320 0.00081 0.00000 0.01598 0.01615 0.96936 D17 2.95583 0.00121 0.00000 0.02049 0.02066 2.97649 D18 -1.30899 0.00184 0.00000 0.00335 0.00325 -1.30573 D19 0.81472 0.00146 0.00000 0.02126 0.02130 0.83602 D20 2.81735 0.00186 0.00000 0.02578 0.02580 2.84315 D21 -2.99156 -0.00054 0.00000 0.01972 0.01965 -2.97192 D22 -1.05630 0.00000 0.00000 0.01950 0.01968 -1.03662 D23 1.22913 -0.00079 0.00000 0.00623 0.00631 1.23544 D24 -0.85686 -0.00116 0.00000 0.01050 0.01034 -0.84651 D25 1.07841 -0.00062 0.00000 0.01029 0.01038 1.08879 D26 -2.91935 -0.00141 0.00000 -0.00299 -0.00299 -2.92234 D27 1.20784 -0.00051 0.00000 0.00717 0.00705 1.21489 D28 -3.14007 0.00003 0.00000 0.00696 0.00708 -3.13299 D29 -0.85465 -0.00076 0.00000 -0.00632 -0.00629 -0.86094 D30 -1.89846 -0.00159 0.00000 0.00243 0.00275 -1.89571 D31 0.28479 -0.00156 0.00000 -0.00560 -0.00548 0.27931 D32 2.27675 -0.00012 0.00000 -0.00757 -0.00754 2.26921 D33 0.00611 0.00025 0.00000 0.00929 0.00953 0.01564 D34 -2.85740 -0.00056 0.00000 -0.02002 -0.01985 -2.87726 D35 -1.18017 0.00098 0.00000 -0.02919 -0.02878 -1.20895 D36 2.84010 0.00102 0.00000 0.02699 0.02703 2.86713 D37 -0.02342 0.00022 0.00000 -0.00231 -0.00236 -0.02577 D38 1.65382 0.00176 0.00000 -0.01148 -0.01128 1.64253 D39 0.59915 0.00358 0.00000 -0.03737 -0.03767 0.56147 D40 -2.88784 -0.00145 0.00000 0.04048 0.04070 -2.84714 D41 -1.17905 0.00177 0.00000 0.00191 0.00150 -1.17755 D42 -2.82380 0.00484 0.00000 -0.00822 -0.00841 -2.83221 D43 -0.02760 -0.00019 0.00000 0.06963 0.06996 0.04236 D44 1.68119 0.00304 0.00000 0.03106 0.03076 1.71195 D45 0.85813 0.00273 0.00000 0.02216 0.02293 0.88106 D46 2.95759 0.00464 0.00000 0.01760 0.01793 2.97552 D47 -0.56845 -0.00359 0.00000 0.04790 0.04792 -0.52053 D48 -2.69545 -0.00320 0.00000 0.02871 0.02858 -2.66688 D49 1.58438 -0.00356 0.00000 0.02693 0.02683 1.61120 D50 2.91043 0.00135 0.00000 -0.03092 -0.03073 2.87970 D51 0.78343 0.00174 0.00000 -0.05012 -0.05008 0.73334 D52 -1.21993 0.00138 0.00000 -0.05189 -0.05183 -1.27176 D53 1.12812 -0.00108 0.00000 0.00588 0.00555 1.13367 D54 -0.99889 -0.00068 0.00000 -0.01331 -0.01380 -1.01269 D55 -3.00224 -0.00105 0.00000 -0.01508 -0.01555 -3.01779 D56 1.27133 -0.00185 0.00000 -0.02861 -0.02756 1.24376 D57 -0.85568 -0.00146 0.00000 -0.04780 -0.04691 -0.90259 D58 -2.85903 -0.00182 0.00000 -0.04957 -0.04866 -2.90769 D59 1.05534 -0.00087 0.00000 0.00805 0.00803 1.06337 D60 2.98420 0.00064 0.00000 0.00674 0.00674 2.99094 D61 -1.24717 0.00073 0.00000 0.03586 0.03632 -1.21085 D62 -1.07880 0.00000 0.00000 0.01590 0.01616 -1.06264 D63 0.85006 0.00151 0.00000 0.01459 0.01487 0.86493 D64 2.90188 0.00160 0.00000 0.04371 0.04445 2.94633 D65 3.13879 -0.00061 0.00000 0.02183 0.02173 -3.12266 D66 -1.21554 0.00090 0.00000 0.02052 0.02044 -1.19509 D67 0.83628 0.00099 0.00000 0.04964 0.05002 0.88631 D68 -0.29826 0.00180 0.00000 0.06151 0.06084 -0.23742 D69 -2.28391 0.00030 0.00000 0.05248 0.05278 -2.23112 D70 -0.01740 -0.00002 0.00000 -0.02893 -0.02864 -0.04604 D71 -2.15592 0.00045 0.00000 -0.04258 -0.04254 -2.19846 D72 2.12071 -0.00015 0.00000 -0.05086 -0.05077 2.06994 D73 2.12181 -0.00051 0.00000 -0.01616 -0.01584 2.10597 D74 -0.01671 -0.00004 0.00000 -0.02981 -0.02974 -0.04645 D75 -2.02327 -0.00064 0.00000 -0.03809 -0.03797 -2.06123 D76 -2.15243 0.00010 0.00000 -0.00978 -0.00956 -2.16199 D77 1.99223 0.00057 0.00000 -0.02342 -0.02345 1.96878 D78 -0.01432 -0.00003 0.00000 -0.03170 -0.03168 -0.04600 D79 1.79981 0.00206 0.00000 0.02935 0.02978 1.82959 D80 -1.39857 0.00163 0.00000 0.03043 0.03056 -1.36801 D81 -0.16444 0.00064 0.00000 0.02500 0.02517 -0.13927 D82 2.92037 0.00020 0.00000 0.02609 0.02595 2.94632 D83 -2.79190 0.00464 0.00000 0.03020 0.03056 -2.76135 D84 0.29290 0.00421 0.00000 0.03129 0.03134 0.32424 D85 0.00311 0.00045 0.00000 -0.01523 -0.01504 -0.01193 D86 -1.85607 -0.00084 0.00000 0.01732 0.01702 -1.83905 D87 1.68778 0.00263 0.00000 -0.07321 -0.07273 1.61505 D88 1.88862 0.00137 0.00000 -0.03012 -0.02959 1.85904 D89 0.02944 0.00008 0.00000 0.00242 0.00247 0.03191 D90 -2.70989 0.00355 0.00000 -0.08810 -0.08728 -2.79717 D91 -1.84298 -0.00248 0.00000 -0.02244 -0.02217 -1.86515 D92 2.58102 -0.00377 0.00000 0.01010 0.00989 2.59091 D93 -0.15831 -0.00030 0.00000 -0.08042 -0.07986 -0.23817 D94 -1.80511 -0.00155 0.00000 0.01530 0.01508 -1.79003 D95 1.98399 0.00269 0.00000 0.01125 0.01127 1.99526 D96 0.23602 -0.00109 0.00000 -0.04400 -0.04419 0.19183 D97 -2.86034 -0.00070 0.00000 -0.04479 -0.04474 -2.90508 D98 -0.21733 0.00123 0.00000 0.04556 0.04566 -0.17167 D99 2.88595 0.00088 0.00000 0.04961 0.05004 2.93599 D100 -1.82391 -0.00166 0.00000 -0.00814 -0.00803 -1.83194 D101 0.11382 -0.00078 0.00000 -0.02926 -0.02942 0.08441 D102 2.91852 -0.00427 0.00000 0.03396 0.03571 2.95422 D103 1.36619 -0.00124 0.00000 -0.01294 -0.01328 1.35291 D104 -2.97926 -0.00036 0.00000 -0.03406 -0.03467 -3.01394 D105 -0.17457 -0.00385 0.00000 0.02916 0.03045 -0.14412 D106 -1.28750 -0.00329 0.00000 0.02232 0.02195 -1.26555 D107 -1.86421 -0.00184 0.00000 0.04513 0.04437 -1.81984 D108 2.29497 0.00036 0.00000 -0.07179 -0.07229 2.22268 D109 1.71827 0.00182 0.00000 -0.04898 -0.04988 1.66839 Item Value Threshold Converged? Maximum Force 0.007593 0.000450 NO RMS Force 0.001914 0.000300 NO Maximum Displacement 0.095033 0.001800 NO RMS Displacement 0.022381 0.001200 NO Predicted change in Energy= 1.065952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349539 1.320077 0.131902 2 6 0 -2.311498 0.668732 -0.673857 3 6 0 -2.347247 -0.706403 -0.647375 4 6 0 -1.440134 -1.371207 0.191532 5 6 0 -0.989654 -0.775083 1.471927 6 6 0 -0.970693 0.746084 1.454133 7 1 0 -1.211445 2.411028 0.032335 8 1 0 -2.807156 1.221957 -1.485729 9 1 0 -2.896195 -1.251147 -1.431006 10 1 0 -1.238891 -2.442500 0.046279 11 1 0 0.033749 -1.160291 1.738576 12 1 0 -1.672037 -1.140016 2.290566 13 1 0 0.049663 1.107841 1.759790 14 1 0 -1.678406 1.150968 2.229765 15 6 0 0.202797 0.747750 -1.048668 16 6 0 1.360152 1.156858 -0.195778 17 8 0 1.933585 0.015545 0.390480 18 6 0 1.365042 -1.111772 -0.243408 19 6 0 0.233794 -0.681180 -1.093656 20 1 0 -0.122433 1.430958 -1.842744 21 8 0 1.910374 2.220127 0.041606 22 8 0 1.912945 -2.178444 -0.011975 23 1 0 -0.217259 -1.381527 -1.794390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413812 0.000000 3 C 2.389417 1.375854 0.000000 4 C 2.693469 2.381076 1.403061 0.000000 5 C 2.512943 2.904524 2.517780 1.482467 0.000000 6 C 1.490399 2.516363 2.901888 2.509474 1.521389 7 H 1.104155 2.178169 3.386802 3.792486 3.503273 8 H 2.179679 1.100395 2.152424 3.377344 4.004898 9 H 3.383196 2.145012 1.100985 2.183382 3.505503 10 H 3.765177 3.368804 2.173393 1.099666 2.207911 11 H 3.262992 3.829536 3.401164 2.147129 1.125540 12 H 3.288753 3.531046 3.045559 2.124423 1.126496 13 H 2.157042 3.419143 3.851117 3.290077 2.169896 14 H 2.130207 3.010711 3.489285 3.251544 2.181369 15 C 2.032498 2.543306 2.962823 2.954200 3.177162 16 C 2.734308 3.734681 4.173786 3.792456 3.469182 17 O 3.542255 4.424952 4.463616 3.653032 3.215578 18 C 3.663837 4.107606 3.756142 2.850525 2.932631 19 C 2.830895 2.911529 2.619460 2.220334 2.843916 20 H 2.327512 2.596015 3.308628 3.704962 4.075013 21 O 3.383086 4.554439 5.212159 4.913864 4.407636 22 O 4.785828 5.137160 4.551908 3.454879 3.549150 23 H 3.505898 3.137673 2.511629 2.332255 3.410746 6 7 8 9 10 6 C 0.000000 7 H 2.202615 0.000000 8 H 3.498834 2.502939 0.000000 9 H 4.002564 4.288505 2.475311 0.000000 10 H 3.495862 4.853626 4.270216 2.519593 0.000000 11 H 2.173495 4.149228 4.913450 4.317300 2.475387 12 H 2.179192 4.233400 4.596501 3.919313 2.630762 13 H 1.124910 2.504555 4.325255 4.942073 4.147458 14 H 1.125342 2.575753 3.883814 4.544712 4.227742 15 C 2.764253 2.436215 3.078264 3.707495 3.668115 16 C 2.885097 2.870207 4.362873 5.043884 4.446233 17 O 3.178031 3.969613 5.239295 5.314988 4.028034 18 C 3.433502 4.373150 4.939321 4.425829 2.938575 19 C 3.158972 3.594207 3.608743 3.199296 2.563298 20 H 3.472463 2.379581 2.716409 3.880332 4.451804 21 O 3.531088 3.127664 5.058080 6.109127 5.626542 22 O 4.360930 5.552210 6.001169 5.099153 3.163414 23 H 3.955666 4.325368 3.685236 2.706611 2.357425 11 12 13 14 15 11 H 0.000000 12 H 1.792989 0.000000 13 H 2.268287 2.880770 0.000000 14 H 2.917990 2.291800 1.791357 0.000000 15 C 3.382001 4.269561 2.835587 3.801267 0.000000 16 C 3.297007 4.544415 2.354577 3.887947 1.494744 17 O 2.609469 4.236291 2.572408 4.209351 2.367045 18 C 2.388087 3.955462 3.266452 4.527600 2.336040 19 C 2.879428 3.910970 3.372930 4.249518 1.429974 20 H 4.423214 5.108370 3.621088 4.368613 1.096861 21 O 4.222399 5.402041 2.766149 4.337105 2.504478 22 O 2.762688 4.385445 4.172606 5.385925 3.544284 23 H 3.548774 4.342991 4.347458 4.974164 2.294857 16 17 18 19 20 16 C 0.000000 17 O 1.405390 0.000000 18 C 2.269135 1.412762 0.000000 19 C 2.335220 2.361647 1.479208 0.000000 20 H 2.232865 3.349313 3.352005 2.269176 0.000000 21 O 1.220506 2.232137 3.388240 3.537983 2.881990 22 O 3.385794 2.230691 1.221289 2.496274 4.530150 23 H 3.389275 3.369213 2.232037 1.088560 2.814499 21 22 23 21 O 0.000000 22 O 4.398898 0.000000 23 H 4.568327 2.889610 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 -1.253582 1.375149 0.124149 2 6 0 -2.244800 0.770134 -0.682268 3 6 0 -2.343831 -0.601938 -0.658029 4 6 0 -1.468003 -1.309203 0.179397 5 6 0 -0.990097 -0.736585 1.460576 6 6 0 -0.901108 0.782123 1.445274 7 1 0 -1.065427 2.458747 0.026315 8 1 0 -2.714739 1.346946 -1.493018 9 1 0 -2.917559 -1.119521 -1.442319 10 1 0 -1.316361 -2.388384 0.032298 11 1 0 0.014573 -1.168957 1.726156 12 1 0 -1.688275 -1.071064 2.278907 13 1 0 0.134933 1.095997 1.751088 14 1 0 -1.589152 1.217881 2.221872 15 6 0 0.270335 0.733901 -1.058023 16 6 0 1.445602 1.087858 -0.204956 17 8 0 1.966071 -0.079625 0.379181 18 6 0 1.345992 -1.178508 -0.256315 19 6 0 0.235476 -0.694864 -1.105371 20 1 0 -0.023365 1.432679 -1.850837 21 8 0 2.044290 2.124264 0.033939 22 8 0 1.844271 -2.269663 -0.026869 23 1 0 -0.247598 -1.372532 -1.807061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277749 0.8884263 0.6845592 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1347897902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.004511 0.005438 0.001016 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.443539299787E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9991 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 0.002937247 -0.000077681 -0.006960607 2 6 0.004858662 0.015654122 0.001009263 3 6 0.002080323 -0.013857384 0.001136817 4 6 0.006193366 0.002667492 -0.009928093 5 6 -0.002350882 -0.000393245 0.003976060 6 6 -0.002409480 0.000322205 0.002448076 7 1 -0.001500709 0.000732622 0.001258024 8 1 -0.004213009 0.001548638 0.003518811 9 1 -0.002198776 -0.002250108 0.003377208 10 1 -0.002663086 -0.002647300 0.002479514 11 1 -0.000090312 -0.000565046 0.000024447 12 1 -0.000951532 0.000981804 -0.000683207 13 1 -0.000279090 0.000816286 0.000029265 14 1 -0.001293051 -0.001328187 -0.000667737 15 6 -0.003605114 -0.005808952 0.002536537 16 6 0.002736734 0.000398363 -0.002218189 17 8 0.003563740 -0.000105028 -0.004358107 18 6 0.003139711 -0.001380741 -0.001547060 19 6 -0.007873071 0.004775252 0.013244433 20 1 0.002845510 -0.004506367 -0.003938327 21 8 -0.002191257 0.001151006 0.002354894 22 8 -0.001835006 -0.001185849 0.002143318 23 1 0.005099082 0.005058097 -0.009235341 ------------------------------------------------------------------- Cartesian Forces: Max 0.015654122 RMS 0.004441608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011029688 RMS 0.001476466 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 --- -0.04001 0.00246 0.00416 0.00818 0.00962 Eigenvalues --- 0.01124 0.01232 0.01385 0.01467 0.01663 Eigenvalues --- 0.02057 0.02139 0.02181 0.02687 0.02905 Eigenvalues --- 0.02961 0.03174 0.03215 0.03328 0.03393 Eigenvalues --- 0.03481 0.03755 0.04160 0.04544 0.04828 Eigenvalues --- 0.05362 0.06057 0.06403 0.06938 0.07027 Eigenvalues --- 0.07112 0.08123 0.09712 0.09810 0.10066 Eigenvalues --- 0.11783 0.13812 0.14675 0.16319 0.20828 Eigenvalues --- 0.24297 0.25453 0.28326 0.30303 0.31427 Eigenvalues --- 0.31649 0.32007 0.32126 0.33788 0.34373 Eigenvalues --- 0.35207 0.35800 0.37044 0.37324 0.37728 Eigenvalues --- 0.38750 0.40612 0.40752 0.48299 0.56992 Eigenvalues --- 0.67339 1.18432 1.192501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D90 1 0.46507 0.40876 0.21363 0.21229 -0.18652 D108 D92 D102 D105 D87 1 -0.14919 0.14304 0.14151 0.13802 -0.13607 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05029 -0.09019 -0.00345 -0.04001 2 R2 0.02058 -0.01750 -0.00134 0.00246 3 R3 0.00537 -0.00995 -0.00181 0.00416 4 R4 -0.19680 0.40876 0.00219 0.00818 5 R5 0.11319 0.21229 0.00047 0.00962 6 R6 -0.02568 0.06473 -0.00042 0.01124 7 R7 -0.00237 0.00360 -0.00019 0.01232 8 R8 0.03186 -0.09209 -0.00583 0.01385 9 R9 -0.00245 0.00288 -0.00095 0.01467 10 R10 0.27679 0.02691 0.00223 0.01663 11 R11 0.01250 -0.01075 -0.00081 0.02057 12 R12 0.00597 -0.00155 0.00299 0.02139 13 R13 -0.21466 0.46507 0.00213 0.02181 14 R14 0.14702 0.21363 -0.00044 0.02687 15 R15 -0.00090 0.00739 -0.00181 0.02905 16 R16 -0.00165 0.00060 -0.00001 0.02961 17 R17 -0.00228 0.00239 -0.00007 0.03174 18 R18 -0.00156 0.00005 0.00126 0.03215 19 R19 -0.00213 0.00310 0.00058 0.03328 20 R20 0.00420 -0.00524 -0.00218 0.03393 21 R21 0.05484 -0.12099 0.00343 0.03481 22 R22 0.01592 -0.01804 0.00121 0.03755 23 R23 0.00066 0.00409 0.00206 0.04160 24 R24 0.00063 -0.00024 0.00074 0.04544 25 R25 -0.00062 0.00695 0.00099 0.04828 26 R26 0.00517 -0.00803 0.00014 0.05362 27 R27 0.00053 0.00011 0.00231 0.06057 28 R28 0.01458 -0.00977 -0.00083 0.06403 29 A1 -0.04721 0.02285 -0.00096 0.06938 30 A2 -0.01051 0.02254 0.00259 0.07027 31 A3 0.06728 -0.04580 -0.00024 0.07112 32 A4 0.06155 -0.02838 0.00589 0.08123 33 A5 -0.00422 0.01101 0.00003 0.09712 34 A6 0.05180 -0.03269 0.00108 0.09810 35 A7 0.04370 -0.06231 -0.00045 0.10066 36 A8 0.01709 -0.04587 -0.00099 0.11783 37 A9 0.02643 -0.02335 0.00221 0.13812 38 A10 -0.02424 0.01728 -0.00123 0.14675 39 A11 0.00075 0.01517 0.00126 0.16319 40 A12 0.02872 -0.03283 -0.00617 0.20828 41 A13 -0.00703 0.02285 0.00005 0.24297 42 A14 0.03146 -0.01840 0.00044 0.25453 43 A15 -0.02170 -0.02021 0.00463 0.28326 44 A16 -0.02056 -0.00036 0.00091 0.30303 45 A17 0.05625 -0.03875 -0.00169 0.31427 46 A18 -0.03955 0.02235 -0.00080 0.31649 47 A19 -0.00621 0.01553 0.00012 0.32007 48 A20 0.07131 -0.06083 -0.00009 0.32126 49 A21 0.00723 0.00143 0.00157 0.33788 50 A22 0.06434 -0.04919 0.00267 0.34373 51 A23 0.06689 -0.08309 -0.00118 0.35207 52 A24 0.01087 -0.04027 0.00315 0.35800 53 A25 0.01643 -0.01017 -0.00486 0.37044 54 A26 -0.01921 0.01529 -0.00044 0.37324 55 A27 0.00367 -0.00032 0.00178 0.37728 56 A28 0.00316 -0.01394 -0.00406 0.38750 57 A29 0.00637 0.00773 0.00018 0.40612 58 A30 0.00338 -0.01444 -0.00099 0.40752 59 A31 0.00427 0.00456 -0.00638 0.48299 60 A32 -0.00912 0.01467 -0.00283 0.56992 61 A33 -0.00151 0.00221 0.00919 0.67339 62 A34 0.00211 -0.01407 -0.00012 1.18432 63 A35 0.00241 0.00637 0.00091 1.19250 64 A36 0.00124 -0.01501 0.000001000.00000 65 A37 0.00592 0.00483 0.000001000.00000 66 A38 -0.02114 -0.04909 0.000001000.00000 67 A39 0.00902 -0.00710 0.000001000.00000 68 A40 0.15418 -0.07706 0.000001000.00000 69 A41 -0.00909 0.01782 0.000001000.00000 70 A42 0.00041 0.01794 0.000001000.00000 71 A43 -0.08060 0.04148 0.000001000.00000 72 A44 0.00596 -0.01090 0.000001000.00000 73 A45 -0.00331 0.00420 0.000001000.00000 74 A46 -0.00273 0.00704 0.000001000.00000 75 A47 0.00895 -0.00955 0.000001000.00000 76 A48 0.00424 -0.01564 0.000001000.00000 77 A49 -0.00095 0.00445 0.000001000.00000 78 A50 -0.00337 0.01130 0.000001000.00000 79 A51 -0.00681 -0.01020 0.000001000.00000 80 A52 -0.02297 -0.04979 0.000001000.00000 81 A53 0.17147 -0.10084 0.000001000.00000 82 A54 -0.00696 0.02612 0.000001000.00000 83 A55 -0.06360 0.01765 0.000001000.00000 84 A56 0.02135 0.00707 0.000001000.00000 85 A57 -0.14300 0.10672 0.000001000.00000 86 A58 -0.13304 0.09475 0.000001000.00000 87 A59 -0.17039 0.13599 0.000001000.00000 88 D1 -0.13489 0.09719 0.000001000.00000 89 D2 -0.15947 0.10414 0.000001000.00000 90 D3 0.01418 -0.04051 0.000001000.00000 91 D4 -0.01040 -0.03356 0.000001000.00000 92 D5 -0.04298 0.03551 0.000001000.00000 93 D6 -0.06756 0.04247 0.000001000.00000 94 D7 -0.05749 0.01042 0.000001000.00000 95 D8 -0.08207 0.01738 0.000001000.00000 96 D9 0.13237 -0.09719 0.000001000.00000 97 D10 0.12786 -0.07677 0.000001000.00000 98 D11 0.13530 -0.07775 0.000001000.00000 99 D12 -0.01222 0.03822 0.000001000.00000 100 D13 -0.01673 0.05864 0.000001000.00000 101 D14 -0.00929 0.05767 0.000001000.00000 102 D15 0.03446 -0.02904 0.000001000.00000 103 D16 0.02995 -0.00862 0.000001000.00000 104 D17 0.03739 -0.00959 0.000001000.00000 105 D18 0.04682 -0.02115 0.000001000.00000 106 D19 0.04231 -0.00073 0.000001000.00000 107 D20 0.04975 -0.00170 0.000001000.00000 108 D21 0.02723 0.00210 0.000001000.00000 109 D22 0.01109 -0.00155 0.000001000.00000 110 D23 -0.00492 0.00698 0.000001000.00000 111 D24 0.00823 0.00586 0.000001000.00000 112 D25 -0.00790 0.00221 0.000001000.00000 113 D26 -0.02392 0.01074 0.000001000.00000 114 D27 0.02294 -0.00572 0.000001000.00000 115 D28 0.00681 -0.00937 0.000001000.00000 116 D29 -0.00921 -0.00084 0.000001000.00000 117 D30 -0.03577 0.02395 0.000001000.00000 118 D31 -0.02366 0.00110 0.000001000.00000 119 D32 -0.00068 -0.01340 0.000001000.00000 120 D33 -0.00353 0.01571 0.000001000.00000 121 D34 -0.01742 -0.00228 0.000001000.00000 122 D35 0.04604 -0.06591 0.000001000.00000 123 D36 0.01634 0.01703 0.000001000.00000 124 D37 0.00244 -0.00097 0.000001000.00000 125 D38 0.06590 -0.06460 0.000001000.00000 126 D39 0.14808 -0.13012 0.000001000.00000 127 D40 -0.02168 0.04444 0.000001000.00000 128 D41 0.03201 -0.03669 0.000001000.00000 129 D42 0.16994 -0.11451 0.000001000.00000 130 D43 0.00019 0.06005 0.000001000.00000 131 D44 0.05388 -0.02107 0.000001000.00000 132 D45 0.12204 -0.04904 0.000001000.00000 133 D46 0.16715 -0.08028 0.000001000.00000 134 D47 -0.13859 0.12312 0.000001000.00000 135 D48 -0.13591 0.10236 0.000001000.00000 136 D49 -0.14471 0.10484 0.000001000.00000 137 D50 0.02749 -0.04788 0.000001000.00000 138 D51 0.03018 -0.06865 0.000001000.00000 139 D52 0.02137 -0.06616 0.000001000.00000 140 D53 -0.02131 0.02437 0.000001000.00000 141 D54 -0.01863 0.00360 0.000001000.00000 142 D55 -0.02743 0.00609 0.000001000.00000 143 D56 -0.03684 0.01054 0.000001000.00000 144 D57 -0.03416 -0.01022 0.000001000.00000 145 D58 -0.04296 -0.00774 0.000001000.00000 146 D59 -0.00845 -0.00016 0.000001000.00000 147 D60 -0.02616 0.00701 0.000001000.00000 148 D61 0.01418 0.00794 0.000001000.00000 149 D62 0.01412 -0.00834 0.000001000.00000 150 D63 -0.00359 -0.00117 0.000001000.00000 151 D64 0.03675 -0.00024 0.000001000.00000 152 D65 -0.00714 0.00762 0.000001000.00000 153 D66 -0.02485 0.01479 0.000001000.00000 154 D67 0.01549 0.01572 0.000001000.00000 155 D68 0.03580 0.01219 0.000001000.00000 156 D69 0.01043 0.02397 0.000001000.00000 157 D70 0.00027 -0.00929 0.000001000.00000 158 D71 0.00680 -0.02710 0.000001000.00000 159 D72 -0.00239 -0.02813 0.000001000.00000 160 D73 -0.00377 0.00688 0.000001000.00000 161 D74 0.00276 -0.01093 0.000001000.00000 162 D75 -0.00643 -0.01196 0.000001000.00000 163 D76 0.00690 0.00862 0.000001000.00000 164 D77 0.01343 -0.00919 0.000001000.00000 165 D78 0.00424 -0.01022 0.000001000.00000 166 D79 0.00824 -0.00122 0.000001000.00000 167 D80 0.00646 0.00689 0.000001000.00000 168 D81 0.00955 0.01982 0.000001000.00000 169 D82 0.00777 0.02793 0.000001000.00000 170 D83 0.17565 -0.11386 0.000001000.00000 171 D84 0.17387 -0.10575 0.000001000.00000 172 D85 -0.00683 0.00456 0.000001000.00000 173 D86 0.02394 0.05397 0.000001000.00000 174 D87 0.19971 -0.13607 0.000001000.00000 175 D88 -0.03102 -0.04589 0.000001000.00000 176 D89 -0.00026 0.00353 0.000001000.00000 177 D90 0.17551 -0.18652 0.000001000.00000 178 D91 -0.18177 0.09362 0.000001000.00000 179 D92 -0.15100 0.14304 0.000001000.00000 180 D93 0.02477 -0.04701 0.000001000.00000 181 D94 -0.06115 0.09623 0.000001000.00000 182 D95 0.11262 -0.05924 0.000001000.00000 183 D96 -0.01349 -0.03848 0.000001000.00000 184 D97 -0.01199 -0.04498 0.000001000.00000 185 D98 0.01400 0.04018 0.000001000.00000 186 D99 0.01216 0.04322 0.000001000.00000 187 D100 0.00874 -0.00288 0.000001000.00000 188 D101 -0.00918 -0.02552 0.000001000.00000 189 D102 -0.17954 0.14151 0.000001000.00000 190 D103 0.01096 -0.00636 0.000001000.00000 191 D104 -0.00697 -0.02901 0.000001000.00000 192 D105 -0.17733 0.13802 0.000001000.00000 193 D106 -0.15525 0.06466 0.000001000.00000 194 D107 -0.13313 0.09856 0.000001000.00000 195 D108 0.04647 -0.14919 0.000001000.00000 196 D109 0.06859 -0.11528 0.000001000.00000 RFO step: Lambda0=2.948820109D-04 Lambda=-5.52914395D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03285469 RMS(Int)= 0.00087006 Iteration 2 RMS(Cart)= 0.00095548 RMS(Int)= 0.00028683 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00028683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67172 -0.00577 0.00000 -0.02745 -0.02744 2.64428 R2 2.81645 0.00139 0.00000 0.00246 0.00265 2.81910 R3 2.08655 0.00042 0.00000 -0.00279 -0.00279 2.08376 R4 3.84087 0.00079 0.00000 0.08870 0.08860 3.92947 R5 4.39836 0.00107 0.00000 0.09659 0.09677 4.49513 R6 2.59999 0.01103 0.00000 0.03258 0.03303 2.63302 R7 2.07945 0.00008 0.00000 -0.00040 -0.00040 2.07905 R8 2.65140 -0.00510 0.00000 -0.02068 -0.02059 2.63081 R9 2.08056 -0.00019 0.00000 -0.00134 -0.00134 2.07922 R10 4.74629 0.00090 0.00000 0.02542 0.02583 4.77212 R11 2.80146 0.00196 0.00000 0.00604 0.00586 2.80732 R12 2.07807 0.00176 0.00000 0.00358 0.00358 2.08165 R13 4.19582 -0.00015 0.00000 0.07050 0.06999 4.26581 R14 4.40732 0.00118 0.00000 0.09284 0.09278 4.50010 R15 2.87501 0.00111 0.00000 0.00000 0.00000 2.87501 R16 2.12696 0.00012 0.00000 -0.00187 -0.00187 2.12509 R17 2.12877 -0.00024 0.00000 0.00042 0.00042 2.12919 R18 2.12577 0.00002 0.00000 -0.00254 -0.00254 2.12323 R19 2.12659 -0.00012 0.00000 0.00160 0.00160 2.12819 R20 2.82466 0.00114 0.00000 0.00226 0.00206 2.82672 R21 2.70226 -0.00398 0.00000 -0.04461 -0.04510 2.65716 R22 2.07277 0.00017 0.00000 0.00010 -0.00024 2.07253 R23 2.65580 0.00048 0.00000 0.00324 0.00319 2.65899 R24 2.30642 0.00047 0.00000 -0.00038 -0.00038 2.30605 R25 2.66973 -0.00002 0.00000 0.00256 0.00270 2.67244 R26 2.79530 0.00180 0.00000 0.00184 0.00200 2.79730 R27 2.30790 0.00062 0.00000 -0.00095 -0.00095 2.30696 R28 2.05708 0.00083 0.00000 0.00753 0.00775 2.06483 A1 2.09571 -0.00019 0.00000 -0.01792 -0.01795 2.07776 A2 2.08162 -0.00083 0.00000 0.01571 0.01583 2.09745 A3 1.62973 0.00114 0.00000 0.00694 0.00647 1.63620 A4 1.46777 0.00071 0.00000 0.01479 0.01428 1.48205 A5 2.01388 0.00003 0.00000 0.00089 0.00083 2.01471 A6 1.78515 -0.00027 0.00000 -0.00384 -0.00355 1.78161 A7 2.26140 -0.00027 0.00000 -0.01429 -0.01389 2.24751 A8 1.70149 0.00129 0.00000 0.00051 0.00057 1.70206 A9 1.38013 0.00137 0.00000 0.01045 0.01036 1.39050 A10 2.05688 -0.00097 0.00000 0.00578 0.00541 2.06229 A11 2.08903 0.00037 0.00000 0.01368 0.01332 2.10235 A12 2.10016 0.00076 0.00000 -0.00657 -0.00701 2.09316 A13 2.05815 -0.00051 0.00000 0.00561 0.00587 2.06402 A14 2.08722 0.00138 0.00000 0.00624 0.00592 2.09314 A15 1.81093 -0.00148 0.00000 -0.02558 -0.02582 1.78511 A16 2.11004 -0.00069 0.00000 -0.00076 -0.00182 2.10822 A17 1.53558 0.00110 0.00000 0.03460 0.03531 1.57090 A18 2.12039 -0.00047 0.00000 -0.01463 -0.01459 2.10579 A19 2.09548 -0.00031 0.00000 0.01587 0.01578 2.11126 A20 1.56488 0.00129 0.00000 0.00061 0.00024 1.56512 A21 2.03780 0.00006 0.00000 -0.00322 -0.00319 2.03461 A22 1.71719 -0.00005 0.00000 -0.00233 -0.00208 1.71511 A23 2.18693 0.00016 0.00000 -0.00325 -0.00400 2.18293 A24 1.65924 0.00151 0.00000 0.01021 0.01020 1.66944 A25 1.35642 0.00155 0.00000 0.03798 0.03802 1.39444 A26 1.97767 -0.00025 0.00000 0.00618 0.00592 1.98359 A27 1.92122 -0.00011 0.00000 -0.00090 -0.00092 1.92030 A28 1.88948 -0.00003 0.00000 -0.01142 -0.01143 1.87805 A29 1.91095 -0.00008 0.00000 0.01199 0.01196 1.92291 A30 1.91767 0.00024 0.00000 -0.01510 -0.01498 1.90268 A31 1.84186 0.00026 0.00000 0.00907 0.00909 1.85095 A32 1.97390 0.00026 0.00000 0.00618 0.00626 1.98017 A33 1.92599 -0.00011 0.00000 0.00360 0.00342 1.92941 A34 1.88920 -0.00034 0.00000 -0.01642 -0.01652 1.87268 A35 1.90675 -0.00042 0.00000 0.01038 0.01027 1.91702 A36 1.92180 0.00022 0.00000 -0.01534 -0.01546 1.90634 A37 1.84155 0.00040 0.00000 0.01159 0.01171 1.85326 A38 1.75470 0.00029 0.00000 -0.00445 -0.00423 1.75047 A39 1.89253 0.00093 0.00000 0.00586 0.00557 1.89810 A40 1.58945 0.00016 0.00000 0.01011 0.01022 1.59966 A41 1.84904 0.00012 0.00000 0.00697 0.00660 1.85564 A42 2.06256 -0.00049 0.00000 0.00822 0.00847 2.07103 A43 2.22191 -0.00044 0.00000 -0.02203 -0.02192 2.19999 A44 1.90888 0.00002 0.00000 -0.00284 -0.00414 1.90474 A45 2.34406 -0.00064 0.00000 0.00071 0.00131 2.34536 A46 2.02907 0.00062 0.00000 0.00285 0.00345 2.03252 A47 1.87197 -0.00024 0.00000 0.00839 0.00699 1.87896 A48 1.91070 -0.00073 0.00000 -0.01061 -0.01136 1.89934 A49 2.01680 0.00081 0.00000 0.00505 0.00539 2.02219 A50 2.35500 -0.00009 0.00000 0.00593 0.00628 2.36128 A51 1.85042 0.00072 0.00000 0.00318 0.00322 1.85364 A52 1.72479 0.00040 0.00000 -0.00914 -0.00902 1.71577 A53 1.43061 0.00053 0.00000 0.01434 0.01442 1.44503 A54 1.86437 0.00105 0.00000 0.01626 0.01590 1.88027 A55 2.28388 -0.00116 0.00000 -0.03962 -0.03970 2.24419 A56 2.09395 -0.00046 0.00000 0.02000 0.02044 2.11439 A57 1.06152 -0.00007 0.00000 0.00169 0.00144 1.06296 A58 1.45502 -0.00051 0.00000 0.01250 0.01178 1.46680 A59 1.23055 -0.00065 0.00000 -0.00633 -0.00660 1.22395 D1 -0.60456 -0.00207 0.00000 -0.00969 -0.00962 -0.61418 D2 2.82523 -0.00278 0.00000 -0.05738 -0.05751 2.76772 D3 3.00500 0.00029 0.00000 -0.00684 -0.00674 2.99826 D4 0.15161 -0.00042 0.00000 -0.05453 -0.05463 0.09697 D5 1.25046 -0.00173 0.00000 -0.01404 -0.01396 1.23650 D6 -1.60294 -0.00244 0.00000 -0.06173 -0.06185 -1.66478 D7 1.71420 -0.00198 0.00000 -0.02398 -0.02373 1.69047 D8 -1.13919 -0.00269 0.00000 -0.07167 -0.07162 -1.21081 D9 0.59540 0.00218 0.00000 0.02486 0.02474 0.62013 D10 2.73715 0.00175 0.00000 0.04546 0.04536 2.78251 D11 -1.53890 0.00198 0.00000 0.05199 0.05183 -1.48707 D12 -2.99685 -0.00031 0.00000 0.02619 0.02617 -2.97068 D13 -0.85509 -0.00074 0.00000 0.04679 0.04679 -0.80830 D14 1.15204 -0.00051 0.00000 0.05331 0.05326 1.20530 D15 -1.17240 0.00105 0.00000 0.02499 0.02518 -1.14722 D16 0.96936 0.00062 0.00000 0.04559 0.04580 1.01515 D17 2.97649 0.00084 0.00000 0.05211 0.05227 3.02876 D18 -1.30573 0.00151 0.00000 0.03356 0.03350 -1.27224 D19 0.83602 0.00108 0.00000 0.05415 0.05412 0.89014 D20 2.84315 0.00131 0.00000 0.06068 0.06059 2.90374 D21 -2.97192 -0.00120 0.00000 0.02090 0.02127 -2.95065 D22 -1.03662 -0.00063 0.00000 0.02859 0.02856 -1.00806 D23 1.23544 -0.00076 0.00000 0.01077 0.01085 1.24629 D24 -0.84651 -0.00112 0.00000 0.00345 0.00370 -0.84281 D25 1.08879 -0.00055 0.00000 0.01114 0.01099 1.09978 D26 -2.92234 -0.00068 0.00000 -0.00668 -0.00672 -2.92906 D27 1.21489 -0.00075 0.00000 0.00352 0.00382 1.21871 D28 -3.13299 -0.00019 0.00000 0.01122 0.01111 -3.12189 D29 -0.86094 -0.00032 0.00000 -0.00660 -0.00661 -0.86754 D30 -1.89571 -0.00120 0.00000 0.00539 0.00581 -1.88990 D31 0.27931 -0.00092 0.00000 -0.01174 -0.01155 0.26776 D32 2.26921 0.00019 0.00000 -0.00427 -0.00433 2.26488 D33 0.01564 0.00013 0.00000 -0.00284 -0.00260 0.01305 D34 -2.87726 -0.00054 0.00000 -0.05146 -0.05132 -2.92858 D35 -1.20895 0.00031 0.00000 -0.02366 -0.02308 -1.23203 D36 2.86713 0.00078 0.00000 0.04866 0.04851 2.91564 D37 -0.02577 0.00011 0.00000 0.00004 -0.00022 -0.02599 D38 1.64253 0.00096 0.00000 0.02785 0.02803 1.67056 D39 0.56147 0.00192 0.00000 -0.00006 -0.00015 0.56132 D40 -2.84714 -0.00125 0.00000 -0.00925 -0.00936 -2.85650 D41 -1.17755 0.00123 0.00000 0.00373 0.00352 -1.17403 D42 -2.83221 0.00291 0.00000 0.05029 0.05018 -2.78203 D43 0.04236 -0.00026 0.00000 0.04109 0.04097 0.08333 D44 1.71195 0.00221 0.00000 0.05408 0.05386 1.76581 D45 0.88106 0.00121 0.00000 0.05642 0.05668 0.93774 D46 2.97552 0.00278 0.00000 0.06938 0.06892 3.04444 D47 -0.52053 -0.00211 0.00000 0.01603 0.01596 -0.50456 D48 -2.66688 -0.00174 0.00000 -0.00333 -0.00330 -2.67018 D49 1.61120 -0.00198 0.00000 -0.00730 -0.00729 1.60392 D50 2.87970 0.00102 0.00000 0.02206 0.02190 2.90159 D51 0.73334 0.00138 0.00000 0.00270 0.00263 0.73598 D52 -1.27176 0.00114 0.00000 -0.00127 -0.00135 -1.27311 D53 1.13367 -0.00069 0.00000 0.01239 0.01211 1.14577 D54 -1.01269 -0.00033 0.00000 -0.00698 -0.00716 -1.01984 D55 -3.01779 -0.00057 0.00000 -0.01094 -0.01114 -3.02893 D56 1.24376 -0.00121 0.00000 -0.02479 -0.02471 1.21905 D57 -0.90259 -0.00084 0.00000 -0.04415 -0.04397 -0.94656 D58 -2.90769 -0.00108 0.00000 -0.04811 -0.04796 -2.95565 D59 1.06337 -0.00031 0.00000 0.01066 0.01092 1.07429 D60 2.99094 0.00117 0.00000 0.02569 0.02559 3.01653 D61 -1.21085 0.00072 0.00000 0.04808 0.04831 -1.16253 D62 -1.06264 -0.00005 0.00000 0.02559 0.02585 -1.03678 D63 0.86493 0.00143 0.00000 0.04062 0.04052 0.90545 D64 2.94633 0.00098 0.00000 0.06301 0.06324 3.00958 D65 -3.12266 -0.00043 0.00000 0.02713 0.02731 -3.09535 D66 -1.19509 0.00105 0.00000 0.04215 0.04198 -1.15311 D67 0.88631 0.00060 0.00000 0.06455 0.06470 0.95101 D68 -0.23742 0.00117 0.00000 0.07757 0.07757 -0.15985 D69 -2.23112 0.00003 0.00000 0.05601 0.05586 -2.17526 D70 -0.04604 0.00015 0.00000 -0.02584 -0.02586 -0.07190 D71 -2.19846 0.00041 0.00000 -0.04248 -0.04255 -2.24101 D72 2.06994 0.00005 0.00000 -0.05376 -0.05373 2.01622 D73 2.10597 -0.00022 0.00000 -0.01368 -0.01367 2.09230 D74 -0.04645 0.00004 0.00000 -0.03032 -0.03036 -0.07681 D75 -2.06123 -0.00033 0.00000 -0.04160 -0.04154 -2.10277 D76 -2.16199 0.00019 0.00000 -0.00446 -0.00450 -2.16649 D77 1.96878 0.00045 0.00000 -0.02111 -0.02119 1.94759 D78 -0.04600 0.00008 0.00000 -0.03238 -0.03237 -0.07837 D79 1.82959 0.00188 0.00000 0.07534 0.07502 1.90461 D80 -1.36801 0.00187 0.00000 0.09257 0.09230 -1.27571 D81 -0.13927 0.00072 0.00000 0.06845 0.06847 -0.07080 D82 2.94632 0.00071 0.00000 0.08568 0.08575 3.03207 D83 -2.76135 0.00211 0.00000 0.08667 0.08667 -2.67468 D84 0.32424 0.00210 0.00000 0.10390 0.10395 0.42819 D85 -0.01193 0.00024 0.00000 -0.02394 -0.02394 -0.03586 D86 -1.83905 -0.00088 0.00000 -0.02114 -0.02120 -1.86025 D87 1.61505 0.00122 0.00000 -0.01488 -0.01531 1.59974 D88 1.85904 0.00100 0.00000 -0.02355 -0.02353 1.83550 D89 0.03191 -0.00012 0.00000 -0.02075 -0.02080 0.01112 D90 -2.79717 0.00198 0.00000 -0.01450 -0.01491 -2.81208 D91 -1.86515 -0.00055 0.00000 -0.03058 -0.03034 -1.89549 D92 2.59091 -0.00167 0.00000 -0.02778 -0.02760 2.56331 D93 -0.23817 0.00043 0.00000 -0.02153 -0.02171 -0.25988 D94 -1.79003 -0.00036 0.00000 -0.00165 -0.00210 -1.79213 D95 1.99526 0.00119 0.00000 0.00817 0.00769 2.00295 D96 0.19183 -0.00108 0.00000 -0.08879 -0.08891 0.10292 D97 -2.90508 -0.00103 0.00000 -0.10250 -0.10268 -3.00776 D98 -0.17167 0.00106 0.00000 0.07586 0.07593 -0.09573 D99 2.93599 0.00088 0.00000 0.08509 0.08509 3.02108 D100 -1.83194 -0.00174 0.00000 -0.03720 -0.03718 -1.86912 D101 0.08441 -0.00052 0.00000 -0.03276 -0.03283 0.05158 D102 2.95422 -0.00254 0.00000 -0.05092 -0.05103 2.90320 D103 1.35291 -0.00152 0.00000 -0.04881 -0.04873 1.30418 D104 -3.01394 -0.00030 0.00000 -0.04436 -0.04438 -3.05832 D105 -0.14412 -0.00232 0.00000 -0.06252 -0.06258 -0.20670 D106 -1.26555 -0.00276 0.00000 -0.03380 -0.03354 -1.29909 D107 -1.81984 -0.00133 0.00000 -0.01356 -0.01294 -1.83278 D108 2.22268 -0.00062 0.00000 -0.02442 -0.02432 2.19836 D109 1.66839 0.00081 0.00000 -0.00417 -0.00372 1.66467 Item Value Threshold Converged? Maximum Force 0.011030 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.149898 0.001800 NO RMS Displacement 0.032820 0.001200 NO Predicted change in Energy=-3.279389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360003 1.335050 0.125086 2 6 0 -2.309716 0.674909 -0.662491 3 6 0 -2.338836 -0.717705 -0.628420 4 6 0 -1.432828 -1.375904 0.198652 5 6 0 -0.985448 -0.759417 1.474077 6 6 0 -0.995840 0.761794 1.453332 7 1 0 -1.215581 2.423486 0.023358 8 1 0 -2.854054 1.216207 -1.450591 9 1 0 -2.926107 -1.272923 -1.375048 10 1 0 -1.226972 -2.450612 0.071917 11 1 0 0.038537 -1.136602 1.745732 12 1 0 -1.676333 -1.120201 2.287714 13 1 0 0.000700 1.154549 1.792524 14 1 0 -1.751638 1.137672 2.198845 15 6 0 0.239770 0.736238 -1.060661 16 6 0 1.385395 1.140132 -0.187770 17 8 0 2.000630 -0.014772 0.329478 18 6 0 1.389618 -1.135504 -0.279263 19 6 0 0.260886 -0.668643 -1.115443 20 1 0 -0.067360 1.409178 -1.870382 21 8 0 1.887949 2.208445 0.120928 22 8 0 1.899262 -2.217718 -0.035539 23 1 0 -0.212517 -1.329303 -1.845732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399292 0.000000 3 C 2.395765 1.393336 0.000000 4 C 2.712929 2.390886 1.392165 0.000000 5 C 2.519297 2.894115 2.500778 1.485568 0.000000 6 C 1.491803 2.492093 2.885524 2.516929 1.521387 7 H 1.102678 2.173716 3.399058 3.809630 3.505483 8 H 2.174642 1.100185 2.163661 3.385103 3.993552 9 H 3.391844 2.163729 1.100276 2.171871 3.485307 10 H 3.788372 3.388299 2.174782 1.101561 2.210096 11 H 3.269782 3.820393 3.385849 2.148403 1.124549 12 H 3.287139 3.511026 3.017408 2.118693 1.126718 13 H 2.159733 3.405170 3.852238 3.316417 2.176502 14 H 2.119625 2.951752 3.432295 3.228075 2.170548 15 C 2.079386 2.581120 2.991653 2.973986 3.187952 16 C 2.770033 3.754416 4.185167 3.797648 3.462790 17 O 3.627348 4.476466 4.499183 3.695731 3.283484 18 C 3.718542 4.136367 3.768001 2.872698 2.976000 19 C 2.860241 2.935693 2.645401 2.257372 2.875274 20 H 2.378722 2.650720 3.350479 3.728550 4.090366 21 O 3.363336 4.537165 5.195150 4.886835 4.346910 22 O 4.823979 5.145470 4.534646 3.444752 3.567511 23 H 3.507082 3.132917 2.525298 2.381351 3.455911 6 7 8 9 10 6 C 0.000000 7 H 2.203255 0.000000 8 H 3.477387 2.512895 0.000000 9 H 3.983182 4.306376 2.491318 0.000000 10 H 3.504465 4.874353 4.290802 2.523434 0.000000 11 H 2.181591 4.148928 4.911138 4.306619 2.475842 12 H 2.168218 4.230522 4.562976 3.873124 2.623294 13 H 1.123566 2.493890 4.321021 4.948974 4.179097 14 H 1.126190 2.583295 3.813118 4.468003 4.204149 15 C 2.801347 2.477892 3.155021 3.762757 3.686472 16 C 2.916613 2.908032 4.424186 5.081487 4.448071 17 O 3.293165 4.047570 5.315253 5.362937 4.051799 18 C 3.506000 4.420979 4.991122 4.454786 2.949471 19 C 3.197517 3.610829 3.656204 3.254147 2.607481 20 H 3.511162 2.435875 2.824735 3.951134 4.473836 21 O 3.490607 3.112501 5.093211 6.126419 5.604636 22 O 4.413144 5.589856 6.032265 5.096186 3.136738 23 H 3.983730 4.310807 3.689644 2.754686 2.442096 11 12 13 14 15 11 H 0.000000 12 H 1.798552 0.000000 13 H 2.291941 2.869171 0.000000 14 H 2.929566 2.260875 1.798908 0.000000 15 C 3.379921 4.281288 2.893580 3.840733 0.000000 16 C 3.276579 4.539967 2.416434 3.941688 1.495836 17 O 2.667225 4.310072 2.739989 4.347663 2.365826 18 C 2.434343 3.998707 3.386110 4.601721 2.331556 19 C 2.907705 3.941852 3.442093 4.277561 1.406107 20 H 4.423629 5.126043 3.672377 4.412382 1.096734 21 O 4.153270 5.336567 2.732515 4.325608 2.506001 22 O 2.793571 4.403059 4.280016 5.438766 3.539865 23 H 3.605381 4.389972 4.410430 4.981310 2.255517 16 17 18 19 20 16 C 0.000000 17 O 1.407076 0.000000 18 C 2.277478 1.414193 0.000000 19 C 2.323094 2.354157 1.480268 0.000000 20 H 2.239211 3.338204 3.336144 2.234954 0.000000 21 O 1.220307 2.235818 3.404480 3.528964 2.902994 22 O 3.400351 2.235281 1.220788 2.500020 4.515376 23 H 3.376428 3.370096 2.249048 1.092658 2.742436 21 22 23 21 O 0.000000 22 O 4.428942 0.000000 23 H 4.560194 2.919878 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 -1.312163 1.361813 0.067603 2 6 0 -2.264556 0.697321 -0.713047 3 6 0 -2.317473 -0.693271 -0.643500 4 6 0 -1.431386 -1.344749 0.210052 5 6 0 -0.987071 -0.702940 1.474005 6 6 0 -0.971632 0.817186 1.414042 7 1 0 -1.148378 2.444709 -0.060496 8 1 0 -2.791420 1.226973 -1.520693 9 1 0 -2.906158 -1.257832 -1.381964 10 1 0 -1.242338 -2.425640 0.113244 11 1 0 0.027517 -1.089872 1.766418 12 1 0 -1.692415 -1.031047 2.289069 13 1 0 0.027772 1.202035 1.753868 14 1 0 -1.728760 1.224705 2.141358 15 6 0 0.289631 0.706091 -1.084842 16 6 0 1.432690 1.113421 -0.210185 17 8 0 2.022944 -0.037733 0.343264 18 6 0 1.399557 -1.163578 -0.243084 19 6 0 0.287663 -0.699895 -1.103249 20 1 0 0.002372 1.362835 -1.914899 21 8 0 1.949899 2.180900 0.076403 22 8 0 1.888328 -2.247410 0.033927 23 1 0 -0.189122 -1.371310 -1.821427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190444 0.8815735 0.6778340 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8981968901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.010553 0.004902 -0.013154 Ang= 2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.480757940592E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9990 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 -0.005247093 0.000680948 0.001992384 2 6 0.002446000 0.006106242 -0.001352573 3 6 0.001792620 -0.006924569 0.001643596 4 6 0.000112366 0.002579328 -0.003532941 5 6 -0.000818852 -0.001237991 0.001276507 6 6 -0.000404011 0.000379279 0.000511191 7 1 -0.000127981 0.000583531 -0.000027504 8 1 -0.001995761 0.000657071 0.001923747 9 1 -0.000626044 -0.000527647 0.001065713 10 1 -0.002120554 -0.000440059 0.001490403 11 1 0.000250582 0.000300630 -0.000111520 12 1 -0.000147817 -0.000144444 -0.000261664 13 1 0.000220666 0.000226409 -0.000427684 14 1 -0.000102025 -0.000211065 -0.000081636 15 6 0.005925339 0.001616007 -0.003994378 16 6 0.001630675 -0.000250621 -0.000476968 17 8 0.001521184 0.000102629 -0.002318466 18 6 0.001492606 0.000902270 0.000352353 19 6 -0.005319646 -0.006001809 0.002843995 20 1 -0.000755938 -0.001552385 0.000201244 21 8 -0.001134953 -0.000073333 0.001450791 22 8 -0.001328225 0.000134597 0.001186088 23 1 0.004736863 0.003094983 -0.003352679 ------------------------------------------------------------------- Cartesian Forces: Max 0.006924569 RMS 0.002300144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005404572 RMS 0.000733253 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 --- -0.04138 0.00265 0.00490 0.00715 0.00946 Eigenvalues --- 0.01063 0.01152 0.01239 0.01505 0.01688 Eigenvalues --- 0.02039 0.02146 0.02398 0.02697 0.02877 Eigenvalues --- 0.02970 0.03180 0.03219 0.03319 0.03345 Eigenvalues --- 0.03437 0.03754 0.04162 0.04557 0.04835 Eigenvalues --- 0.05381 0.06055 0.06407 0.06973 0.07044 Eigenvalues --- 0.07114 0.08069 0.09758 0.09886 0.10214 Eigenvalues --- 0.11813 0.13818 0.14683 0.16335 0.20853 Eigenvalues --- 0.24368 0.25484 0.28303 0.30293 0.31628 Eigenvalues --- 0.31663 0.32007 0.32134 0.33859 0.34367 Eigenvalues --- 0.35199 0.35810 0.37014 0.37326 0.37722 Eigenvalues --- 0.38742 0.40625 0.40852 0.48241 0.57006 Eigenvalues --- 0.67221 1.18445 1.192511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R5 R14 D90 1 0.46441 0.42526 0.22569 0.22355 -0.17921 D108 D92 D102 A59 D39 1 -0.15003 0.14269 0.13158 0.13034 -0.12881 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05446 -0.09429 0.00208 -0.04138 2 R2 0.02153 -0.01743 -0.00131 0.00265 3 R3 0.00585 -0.00984 0.00195 0.00490 4 R4 -0.21252 0.42526 -0.00338 0.00715 5 R5 0.09490 0.22569 0.00095 0.00946 6 R6 -0.02730 0.06879 0.00241 0.01063 7 R7 -0.00249 0.00326 0.00158 0.01152 8 R8 0.03424 -0.09417 -0.00041 0.01239 9 R9 -0.00250 0.00264 -0.00038 0.01505 10 R10 0.26842 0.03864 0.00082 0.01688 11 R11 0.01331 -0.01049 0.00151 0.02039 12 R12 0.00604 -0.00150 -0.00001 0.02146 13 R13 -0.23756 0.46441 -0.00060 0.02398 14 R14 0.12711 0.22355 0.00003 0.02697 15 R15 0.00022 0.00731 -0.00121 0.02877 16 R16 -0.00158 0.00047 0.00036 0.02970 17 R17 -0.00247 0.00234 -0.00036 0.03180 18 R18 -0.00142 0.00000 0.00036 0.03219 19 R19 -0.00239 0.00323 -0.00113 0.03319 20 R20 0.00422 -0.00584 -0.00143 0.03345 21 R21 0.05768 -0.11752 0.00082 0.03437 22 R22 0.01520 -0.02083 -0.00084 0.03754 23 R23 0.00105 0.00317 0.00027 0.04162 24 R24 0.00061 -0.00027 -0.00028 0.04557 25 R25 -0.00087 0.00573 -0.00009 0.04835 26 R26 0.00547 -0.00668 0.00158 0.05381 27 R27 0.00053 -0.00007 0.00061 0.06055 28 R28 0.01434 -0.01303 -0.00001 0.06407 29 A1 -0.04680 0.02234 0.00074 0.06973 30 A2 -0.01252 0.02419 -0.00017 0.07044 31 A3 0.06759 -0.04539 0.00014 0.07114 32 A4 0.06098 -0.02851 0.00182 0.08069 33 A5 -0.00446 0.01079 -0.00048 0.09758 34 A6 0.05169 -0.03513 0.00055 0.09886 35 A7 0.04523 -0.06506 0.00032 0.10214 36 A8 0.02038 -0.04493 -0.00063 0.11813 37 A9 0.02852 -0.02184 0.00069 0.13818 38 A10 -0.02605 0.01790 -0.00005 0.14683 39 A11 -0.00011 0.01621 -0.00124 0.16335 40 A12 0.03064 -0.03274 0.00058 0.20853 41 A13 -0.00792 0.02392 -0.00182 0.24368 42 A14 0.03305 -0.01915 -0.00117 0.25484 43 A15 -0.01930 -0.02005 -0.00214 0.28303 44 A16 -0.02213 -0.00016 0.00009 0.30293 45 A17 0.06058 -0.03315 0.00147 0.31628 46 A18 -0.03818 0.02049 0.00043 0.31663 47 A19 -0.00876 0.01682 0.00007 0.32007 48 A20 0.07230 -0.05785 -0.00041 0.32134 49 A21 0.00575 0.00125 0.00015 0.33859 50 A22 0.06513 -0.04813 0.00094 0.34367 51 A23 0.06747 -0.08173 -0.00107 0.35199 52 A24 0.01452 -0.03667 0.00015 0.35810 53 A25 0.01719 -0.00505 -0.00179 0.37014 54 A26 -0.02026 0.01512 -0.00064 0.37326 55 A27 0.00384 -0.00086 0.00079 0.37722 56 A28 0.00396 -0.01449 -0.00049 0.38742 57 A29 0.00487 0.00952 0.00001 0.40625 58 A30 0.00529 -0.01647 0.00024 0.40852 59 A31 0.00396 0.00573 -0.00280 0.48241 60 A32 -0.01015 0.01597 -0.00051 0.57006 61 A33 -0.00216 0.00167 0.00527 0.67221 62 A34 0.00376 -0.01621 0.00020 1.18445 63 A35 0.00144 0.00763 -0.00036 1.19251 64 A36 0.00294 -0.01712 0.000001000.00000 65 A37 0.00533 0.00652 0.000001000.00000 66 A38 -0.01576 -0.04875 0.000001000.00000 67 A39 0.00745 -0.00798 0.000001000.00000 68 A40 0.15247 -0.07818 0.000001000.00000 69 A41 -0.00953 0.01809 0.000001000.00000 70 A42 -0.00198 0.02266 0.000001000.00000 71 A43 -0.07978 0.03940 0.000001000.00000 72 A44 0.00547 -0.01146 0.000001000.00000 73 A45 -0.00310 0.00493 0.000001000.00000 74 A46 -0.00242 0.00688 0.000001000.00000 75 A47 0.00889 -0.00974 0.000001000.00000 76 A48 0.00407 -0.01505 0.000001000.00000 77 A49 -0.00057 0.00465 0.000001000.00000 78 A50 -0.00358 0.01056 0.000001000.00000 79 A51 -0.00359 -0.01105 0.000001000.00000 80 A52 -0.01858 -0.04789 0.000001000.00000 81 A53 0.17187 -0.09553 0.000001000.00000 82 A54 -0.00772 0.02398 0.000001000.00000 83 A55 -0.06355 0.01122 0.000001000.00000 84 A56 0.01857 0.01568 0.000001000.00000 85 A57 -0.14303 0.10830 0.000001000.00000 86 A58 -0.13827 0.09426 0.000001000.00000 87 A59 -0.17209 0.13034 0.000001000.00000 88 D1 -0.13434 0.09574 0.000001000.00000 89 D2 -0.15939 0.09389 0.000001000.00000 90 D3 0.01810 -0.04293 0.000001000.00000 91 D4 -0.00694 -0.04478 0.000001000.00000 92 D5 -0.04439 0.03278 0.000001000.00000 93 D6 -0.06943 0.03093 0.000001000.00000 94 D7 -0.05693 0.00677 0.000001000.00000 95 D8 -0.08197 0.00493 0.000001000.00000 96 D9 0.13090 -0.09587 0.000001000.00000 97 D10 0.12359 -0.07264 0.000001000.00000 98 D11 0.13092 -0.07313 0.000001000.00000 99 D12 -0.01596 0.03977 0.000001000.00000 100 D13 -0.02328 0.06300 0.000001000.00000 101 D14 -0.01595 0.06251 0.000001000.00000 102 D15 0.03437 -0.02781 0.000001000.00000 103 D16 0.02706 -0.00458 0.000001000.00000 104 D17 0.03439 -0.00507 0.000001000.00000 105 D18 0.04667 -0.01950 0.000001000.00000 106 D19 0.03936 0.00373 0.000001000.00000 107 D20 0.04669 0.00324 0.000001000.00000 108 D21 0.02393 0.00547 0.000001000.00000 109 D22 0.00898 0.00164 0.000001000.00000 110 D23 -0.00622 0.00647 0.000001000.00000 111 D24 0.00512 0.00854 0.000001000.00000 112 D25 -0.00983 0.00471 0.000001000.00000 113 D26 -0.02503 0.00954 0.000001000.00000 114 D27 0.02044 -0.00341 0.000001000.00000 115 D28 0.00548 -0.00725 0.000001000.00000 116 D29 -0.00972 -0.00241 0.000001000.00000 117 D30 -0.03616 0.02326 0.000001000.00000 118 D31 -0.02489 -0.00015 0.000001000.00000 119 D32 -0.00042 -0.01437 0.000001000.00000 120 D33 -0.00359 0.01585 0.000001000.00000 121 D34 -0.01761 -0.00985 0.000001000.00000 122 D35 0.05243 -0.06709 0.000001000.00000 123 D36 0.01700 0.02460 0.000001000.00000 124 D37 0.00298 -0.00110 0.000001000.00000 125 D38 0.07301 -0.05834 0.000001000.00000 126 D39 0.14970 -0.12881 0.000001000.00000 127 D40 -0.02610 0.03679 0.000001000.00000 128 D41 0.03392 -0.03989 0.000001000.00000 129 D42 0.17044 -0.10511 0.000001000.00000 130 D43 -0.00536 0.06049 0.000001000.00000 131 D44 0.05466 -0.01619 0.000001000.00000 132 D45 0.11552 -0.03675 0.000001000.00000 133 D46 0.16246 -0.06749 0.000001000.00000 134 D47 -0.14139 0.12195 0.000001000.00000 135 D48 -0.13586 0.09893 0.000001000.00000 136 D49 -0.14473 0.10058 0.000001000.00000 137 D50 0.02882 -0.03888 0.000001000.00000 138 D51 0.03436 -0.06189 0.000001000.00000 139 D52 0.02548 -0.06024 0.000001000.00000 140 D53 -0.02409 0.02856 0.000001000.00000 141 D54 -0.01856 0.00555 0.000001000.00000 142 D55 -0.02743 0.00720 0.000001000.00000 143 D56 -0.03811 0.01457 0.000001000.00000 144 D57 -0.03257 -0.00844 0.000001000.00000 145 D58 -0.04145 -0.00679 0.000001000.00000 146 D59 -0.00986 0.00108 0.000001000.00000 147 D60 -0.02598 0.00623 0.000001000.00000 148 D61 0.01025 0.01594 0.000001000.00000 149 D62 0.01159 -0.00621 0.000001000.00000 150 D63 -0.00454 -0.00106 0.000001000.00000 151 D64 0.03170 0.00865 0.000001000.00000 152 D65 -0.00980 0.00957 0.000001000.00000 153 D66 -0.02592 0.01472 0.000001000.00000 154 D67 0.01032 0.02443 0.000001000.00000 155 D68 0.03238 0.01863 0.000001000.00000 156 D69 0.00414 0.03179 0.000001000.00000 157 D70 0.00302 -0.00951 0.000001000.00000 158 D71 0.01218 -0.02929 0.000001000.00000 159 D72 0.00326 -0.03165 0.000001000.00000 160 D73 -0.00311 0.00792 0.000001000.00000 161 D74 0.00605 -0.01185 0.000001000.00000 162 D75 -0.00286 -0.01422 0.000001000.00000 163 D76 0.00745 0.01068 0.000001000.00000 164 D77 0.01660 -0.00910 0.000001000.00000 165 D78 0.00769 -0.01146 0.000001000.00000 166 D79 0.00448 0.00750 0.000001000.00000 167 D80 0.00269 0.01962 0.000001000.00000 168 D81 0.00568 0.02969 0.000001000.00000 169 D82 0.00389 0.04180 0.000001000.00000 170 D83 0.17301 -0.10609 0.000001000.00000 171 D84 0.17121 -0.09397 0.000001000.00000 172 D85 -0.00511 0.00299 0.000001000.00000 173 D86 0.02007 0.05181 0.000001000.00000 174 D87 0.19779 -0.12873 0.000001000.00000 175 D88 -0.02415 -0.04748 0.000001000.00000 176 D89 0.00102 0.00134 0.000001000.00000 177 D90 0.17874 -0.17921 0.000001000.00000 178 D91 -0.17368 0.09387 0.000001000.00000 179 D92 -0.14850 0.14269 0.000001000.00000 180 D93 0.02921 -0.03786 0.000001000.00000 181 D94 -0.06799 0.09691 0.000001000.00000 182 D95 0.10454 -0.05953 0.000001000.00000 183 D96 -0.00930 -0.05088 0.000001000.00000 184 D97 -0.00781 -0.06060 0.000001000.00000 185 D98 0.01018 0.05142 0.000001000.00000 186 D99 0.00737 0.05652 0.000001000.00000 187 D100 0.00592 -0.00739 0.000001000.00000 188 D101 -0.00739 -0.03170 0.000001000.00000 189 D102 -0.18675 0.13158 0.000001000.00000 190 D103 0.00940 -0.01364 0.000001000.00000 191 D104 -0.00391 -0.03796 0.000001000.00000 192 D105 -0.18326 0.12533 0.000001000.00000 193 D106 -0.14565 0.05289 0.000001000.00000 194 D107 -0.12625 0.08891 0.000001000.00000 195 D108 0.05984 -0.15003 0.000001000.00000 196 D109 0.07923 -0.11401 0.000001000.00000 RFO step: Lambda0=1.042903677D-04 Lambda=-3.13639986D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03112041 RMS(Int)= 0.00112588 Iteration 2 RMS(Cart)= 0.00111126 RMS(Int)= 0.00063301 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00063301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64428 -0.00180 0.00000 -0.00629 -0.00619 2.63809 R2 2.81910 0.00009 0.00000 -0.00445 -0.00409 2.81501 R3 2.08376 0.00056 0.00000 -0.00180 -0.00180 2.08196 R4 3.92947 0.00323 0.00000 0.09234 0.09246 4.02193 R5 4.49513 0.00159 0.00000 0.07060 0.07130 4.56643 R6 2.63302 0.00540 0.00000 0.00428 0.00501 2.63803 R7 2.07905 -0.00007 0.00000 -0.00145 -0.00145 2.07760 R8 2.63081 -0.00314 0.00000 -0.00265 -0.00307 2.62775 R9 2.07922 -0.00012 0.00000 -0.00120 -0.00120 2.07802 R10 4.77212 0.00127 0.00000 0.08145 0.08160 4.85372 R11 2.80732 0.00039 0.00000 0.00546 0.00538 2.81270 R12 2.08165 -0.00014 0.00000 0.00146 0.00146 2.08310 R13 4.26581 0.00087 0.00000 -0.07621 -0.07643 4.18939 R14 4.50010 0.00106 0.00000 0.06379 0.06287 4.56297 R15 2.87501 0.00077 0.00000 -0.00028 0.00004 2.87505 R16 2.12509 0.00010 0.00000 -0.00044 -0.00044 2.12465 R17 2.12919 -0.00005 0.00000 -0.00050 -0.00050 2.12869 R18 2.12323 0.00015 0.00000 -0.00039 -0.00039 2.12284 R19 2.12819 -0.00006 0.00000 0.00102 0.00102 2.12921 R20 2.82672 0.00078 0.00000 -0.00700 -0.00718 2.81954 R21 2.65716 0.00205 0.00000 0.03169 0.03064 2.68780 R22 2.07253 -0.00081 0.00000 -0.00689 -0.00741 2.06511 R23 2.65899 -0.00024 0.00000 -0.00308 -0.00313 2.65585 R24 2.30605 -0.00016 0.00000 0.00035 0.00035 2.30640 R25 2.67244 -0.00023 0.00000 -0.00876 -0.00864 2.66380 R26 2.79730 0.00065 0.00000 0.00725 0.00741 2.80471 R27 2.30696 -0.00044 0.00000 -0.00048 -0.00048 2.30647 R28 2.06483 -0.00184 0.00000 -0.01424 -0.01345 2.05138 A1 2.07776 -0.00001 0.00000 0.00176 0.00135 2.07911 A2 2.09745 -0.00011 0.00000 0.00353 0.00380 2.10125 A3 1.63620 0.00026 0.00000 0.00328 0.00326 1.63945 A4 1.48205 0.00031 0.00000 0.00685 0.00692 1.48897 A5 2.01471 0.00003 0.00000 0.00548 0.00527 2.01998 A6 1.78161 -0.00032 0.00000 -0.01586 -0.01562 1.76599 A7 2.24751 -0.00068 0.00000 -0.02537 -0.02516 2.22235 A8 1.70206 0.00025 0.00000 -0.01148 -0.01156 1.69049 A9 1.39050 0.00050 0.00000 -0.00424 -0.00430 1.38619 A10 2.06229 -0.00069 0.00000 -0.00242 -0.00288 2.05942 A11 2.10235 0.00023 0.00000 0.00595 0.00547 2.10782 A12 2.09316 0.00058 0.00000 0.00764 0.00734 2.10050 A13 2.06402 0.00015 0.00000 -0.00417 -0.00345 2.06057 A14 2.09314 0.00022 0.00000 0.00623 0.00579 2.09893 A15 1.78511 -0.00024 0.00000 0.00203 0.00154 1.78665 A16 2.10822 -0.00025 0.00000 0.00370 0.00294 2.11115 A17 1.57090 0.00051 0.00000 0.02548 0.02616 1.59706 A18 2.10579 -0.00004 0.00000 -0.00104 -0.00150 2.10430 A19 2.11126 -0.00016 0.00000 0.00074 -0.00046 2.11080 A20 1.56512 0.00063 0.00000 0.03000 0.02948 1.59460 A21 2.03461 -0.00012 0.00000 -0.01649 -0.01703 2.01758 A22 1.71511 0.00019 0.00000 0.01419 0.01438 1.72949 A23 2.18293 -0.00034 0.00000 0.01063 0.00958 2.19251 A24 1.66944 0.00034 0.00000 0.01889 0.01911 1.68855 A25 1.39444 0.00071 0.00000 0.03842 0.03901 1.43346 A26 1.98359 0.00009 0.00000 -0.00280 -0.00285 1.98074 A27 1.92030 -0.00012 0.00000 0.00239 0.00244 1.92273 A28 1.87805 -0.00002 0.00000 -0.00259 -0.00262 1.87543 A29 1.92291 0.00000 0.00000 0.00292 0.00276 1.92567 A30 1.90268 -0.00008 0.00000 -0.00207 -0.00189 1.90079 A31 1.85095 0.00013 0.00000 0.00231 0.00231 1.85326 A32 1.98017 0.00025 0.00000 -0.00366 -0.00332 1.97685 A33 1.92941 -0.00021 0.00000 0.00186 0.00173 1.93114 A34 1.87268 -0.00019 0.00000 -0.00555 -0.00566 1.86702 A35 1.91702 0.00001 0.00000 0.00758 0.00740 1.92442 A36 1.90634 -0.00006 0.00000 -0.00473 -0.00481 1.90153 A37 1.85326 0.00019 0.00000 0.00460 0.00468 1.85794 A38 1.75047 0.00032 0.00000 -0.00697 -0.00720 1.74327 A39 1.89810 -0.00029 0.00000 -0.00856 -0.00935 1.88875 A40 1.59966 -0.00049 0.00000 -0.00441 -0.00408 1.59558 A41 1.85564 -0.00023 0.00000 0.00128 0.00112 1.85676 A42 2.07103 0.00027 0.00000 0.02184 0.02234 2.09338 A43 2.19999 0.00029 0.00000 -0.01027 -0.01050 2.18948 A44 1.90474 0.00009 0.00000 0.00578 0.00436 1.90910 A45 2.34536 0.00005 0.00000 0.00166 0.00212 2.34748 A46 2.03252 -0.00013 0.00000 -0.00637 -0.00591 2.02661 A47 1.87896 0.00046 0.00000 0.00696 0.00552 1.88448 A48 1.89934 0.00033 0.00000 0.00833 0.00751 1.90685 A49 2.02219 -0.00003 0.00000 -0.00107 -0.00077 2.02142 A50 2.36128 -0.00030 0.00000 -0.00670 -0.00639 2.35489 A51 1.85364 -0.00006 0.00000 -0.00327 -0.00259 1.85105 A52 1.71577 0.00035 0.00000 -0.00371 -0.00517 1.71060 A53 1.44503 0.00047 0.00000 0.07029 0.07115 1.51617 A54 1.88027 -0.00056 0.00000 -0.01253 -0.01289 1.86738 A55 2.24419 -0.00022 0.00000 -0.04539 -0.04623 2.19796 A56 2.11439 0.00056 0.00000 0.03696 0.03561 2.15000 A57 1.06296 0.00087 0.00000 0.01423 0.01394 1.07690 A58 1.46680 -0.00003 0.00000 -0.03500 -0.03640 1.43040 A59 1.22395 0.00007 0.00000 -0.06406 -0.06407 1.15989 D1 -0.61418 -0.00015 0.00000 -0.00738 -0.00729 -0.62147 D2 2.76772 -0.00080 0.00000 -0.06037 -0.06028 2.70744 D3 2.99826 0.00005 0.00000 -0.03434 -0.03415 2.96410 D4 0.09697 -0.00060 0.00000 -0.08732 -0.08715 0.00983 D5 1.23650 -0.00037 0.00000 -0.02352 -0.02326 1.21324 D6 -1.66478 -0.00103 0.00000 -0.07650 -0.07625 -1.74104 D7 1.69047 -0.00076 0.00000 -0.03273 -0.03247 1.65800 D8 -1.21081 -0.00141 0.00000 -0.08572 -0.08547 -1.29628 D9 0.62013 0.00012 0.00000 0.01906 0.01916 0.63930 D10 2.78251 0.00016 0.00000 0.02778 0.02780 2.81030 D11 -1.48707 0.00017 0.00000 0.03109 0.03106 -1.45601 D12 -2.97068 -0.00011 0.00000 0.04432 0.04448 -2.92619 D13 -0.80830 -0.00007 0.00000 0.05304 0.05312 -0.75519 D14 1.20530 -0.00006 0.00000 0.05636 0.05638 1.26168 D15 -1.14722 0.00001 0.00000 0.02423 0.02435 -1.12287 D16 1.01515 0.00005 0.00000 0.03294 0.03298 1.04814 D17 3.02876 0.00006 0.00000 0.03626 0.03625 3.06501 D18 -1.27224 0.00022 0.00000 0.02834 0.02844 -1.24379 D19 0.89014 0.00027 0.00000 0.03706 0.03708 0.92721 D20 2.90374 0.00028 0.00000 0.04038 0.04034 2.94408 D21 -2.95065 0.00011 0.00000 0.02232 0.02309 -2.92755 D22 -1.00806 -0.00010 0.00000 0.01790 0.01826 -0.98980 D23 1.24629 -0.00010 0.00000 0.00186 0.00207 1.24836 D24 -0.84281 0.00011 0.00000 0.02187 0.02227 -0.82054 D25 1.09978 -0.00010 0.00000 0.01745 0.01744 1.11722 D26 -2.92906 -0.00010 0.00000 0.00142 0.00125 -2.92781 D27 1.21871 0.00014 0.00000 0.01988 0.02040 1.23910 D28 -3.12189 -0.00007 0.00000 0.01545 0.01556 -3.10632 D29 -0.86754 -0.00007 0.00000 -0.00058 -0.00062 -0.86817 D30 -1.88990 -0.00023 0.00000 -0.00060 -0.00035 -1.89025 D31 0.26776 -0.00025 0.00000 -0.00286 -0.00292 0.26484 D32 2.26488 0.00008 0.00000 -0.00334 -0.00335 2.26153 D33 0.01305 0.00006 0.00000 -0.01151 -0.01158 0.00147 D34 -2.92858 -0.00060 0.00000 -0.04386 -0.04377 -2.97235 D35 -1.23203 -0.00008 0.00000 -0.01048 -0.00979 -1.24183 D36 2.91564 0.00066 0.00000 0.04095 0.04093 2.95657 D37 -0.02599 0.00000 0.00000 0.00860 0.00874 -0.01725 D38 1.67056 0.00052 0.00000 0.04199 0.04271 1.71327 D39 0.56132 0.00021 0.00000 0.01609 0.01617 0.57749 D40 -2.85650 -0.00115 0.00000 -0.05855 -0.05842 -2.91493 D41 -1.17403 -0.00038 0.00000 -0.01835 -0.01824 -1.19226 D42 -2.78203 0.00093 0.00000 0.04903 0.04893 -2.73311 D43 0.08333 -0.00043 0.00000 -0.02562 -0.02566 0.05766 D44 1.76581 0.00034 0.00000 0.01458 0.01452 1.78033 D45 0.93774 0.00067 0.00000 0.06896 0.06892 1.00666 D46 3.04444 0.00099 0.00000 0.08211 0.08202 3.12646 D47 -0.50456 -0.00051 0.00000 -0.00377 -0.00367 -0.50824 D48 -2.67018 -0.00048 0.00000 -0.00740 -0.00710 -2.67728 D49 1.60392 -0.00056 0.00000 -0.00996 -0.00966 1.59426 D50 2.90159 0.00080 0.00000 0.06522 0.06473 2.96633 D51 0.73598 0.00083 0.00000 0.06158 0.06131 0.79729 D52 -1.27311 0.00075 0.00000 0.05903 0.05875 -1.21436 D53 1.14577 0.00035 0.00000 0.03999 0.03961 1.18538 D54 -1.01984 0.00038 0.00000 0.03635 0.03619 -0.98365 D55 -3.02893 0.00029 0.00000 0.03380 0.03363 -2.99530 D56 1.21905 0.00013 0.00000 0.01962 0.01932 1.23837 D57 -0.94656 0.00016 0.00000 0.01598 0.01589 -0.93067 D58 -2.95565 0.00008 0.00000 0.01343 0.01333 -2.94232 D59 1.07429 0.00019 0.00000 0.01270 0.01363 1.08792 D60 3.01653 -0.00029 0.00000 -0.00303 -0.00277 3.01375 D61 -1.16253 0.00030 0.00000 0.04129 0.04134 -1.12119 D62 -1.03678 0.00011 0.00000 0.00763 0.00826 -1.02853 D63 0.90545 -0.00038 0.00000 -0.00810 -0.00815 0.89730 D64 3.00958 0.00022 0.00000 0.03622 0.03597 3.04554 D65 -3.09535 0.00012 0.00000 0.01780 0.01853 -3.07681 D66 -1.15311 -0.00036 0.00000 0.00208 0.00213 -1.15098 D67 0.95101 0.00023 0.00000 0.04639 0.04624 0.99725 D68 -0.15985 0.00030 0.00000 0.04310 0.04308 -0.11676 D69 -2.17526 0.00001 0.00000 0.03531 0.03483 -2.14043 D70 -0.07190 0.00024 0.00000 -0.01194 -0.01196 -0.08386 D71 -2.24101 0.00032 0.00000 -0.01754 -0.01750 -2.25851 D72 2.01622 0.00012 0.00000 -0.02465 -0.02455 1.99166 D73 2.09230 0.00015 0.00000 -0.00860 -0.00871 2.08358 D74 -0.07681 0.00022 0.00000 -0.01420 -0.01426 -0.09107 D75 -2.10277 0.00002 0.00000 -0.02131 -0.02131 -2.12408 D76 -2.16649 0.00027 0.00000 -0.00536 -0.00547 -2.17196 D77 1.94759 0.00034 0.00000 -0.01097 -0.01102 1.93657 D78 -0.07837 0.00014 0.00000 -0.01808 -0.01806 -0.09644 D79 1.90461 0.00027 0.00000 0.05537 0.05392 1.95852 D80 -1.27571 0.00072 0.00000 0.09183 0.09128 -1.18443 D81 -0.07080 0.00054 0.00000 0.06706 0.06658 -0.00422 D82 3.03207 0.00099 0.00000 0.10351 0.10394 3.13601 D83 -2.67468 -0.00004 0.00000 0.05181 0.05054 -2.62413 D84 0.42819 0.00040 0.00000 0.08826 0.08791 0.51610 D85 -0.03586 -0.00003 0.00000 -0.01834 -0.01872 -0.05459 D86 -1.86025 -0.00019 0.00000 -0.00806 -0.00707 -1.86732 D87 1.59974 0.00047 0.00000 0.05651 0.05536 1.65510 D88 1.83550 0.00011 0.00000 -0.02919 -0.03018 1.80532 D89 0.01112 -0.00005 0.00000 -0.01891 -0.01853 -0.00741 D90 -2.81208 0.00061 0.00000 0.04566 0.04390 -2.76818 D91 -1.89549 0.00072 0.00000 0.00090 0.00052 -1.89497 D92 2.56331 0.00056 0.00000 0.01117 0.01217 2.57548 D93 -0.25988 0.00122 0.00000 0.07574 0.07460 -0.18528 D94 -1.79213 -0.00013 0.00000 0.00718 0.00731 -1.78482 D95 2.00295 -0.00067 0.00000 -0.01842 -0.01897 1.98397 D96 0.10292 -0.00079 0.00000 -0.08821 -0.08821 0.01471 D97 -3.00776 -0.00114 0.00000 -0.11746 -0.11804 -3.12580 D98 -0.09573 0.00074 0.00000 0.07616 0.07633 -0.01940 D99 3.02108 0.00078 0.00000 0.09468 0.09431 3.11539 D100 -1.86912 -0.00037 0.00000 -0.02619 -0.02662 -1.89573 D101 0.05158 -0.00045 0.00000 -0.03461 -0.03482 0.01676 D102 2.90320 -0.00120 0.00000 -0.11053 -0.11270 2.79050 D103 1.30418 -0.00043 0.00000 -0.05008 -0.04966 1.25451 D104 -3.05832 -0.00051 0.00000 -0.05850 -0.05787 -3.11619 D105 -0.20670 -0.00126 0.00000 -0.13442 -0.13575 -0.34244 D106 -1.29909 -0.00122 0.00000 -0.06668 -0.06429 -1.36338 D107 -1.83278 -0.00028 0.00000 -0.04771 -0.04532 -1.87810 D108 2.19836 -0.00028 0.00000 0.01592 0.01852 2.21688 D109 1.66467 0.00066 0.00000 0.03489 0.03750 1.70216 Item Value Threshold Converged? Maximum Force 0.005405 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.174231 0.001800 NO RMS Displacement 0.031192 0.001200 NO Predicted change in Energy=-1.946909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381788 1.347862 0.124278 2 6 0 -2.326049 0.680664 -0.658077 3 6 0 -2.332871 -0.715001 -0.628890 4 6 0 -1.400442 -1.356972 0.178613 5 6 0 -0.955755 -0.740808 1.458447 6 6 0 -1.006155 0.779739 1.449103 7 1 0 -1.227583 2.432500 0.007761 8 1 0 -2.921473 1.223569 -1.406038 9 1 0 -2.947017 -1.281219 -1.344036 10 1 0 -1.217378 -2.439728 0.082383 11 1 0 0.078275 -1.095816 1.720815 12 1 0 -1.634862 -1.123544 2.271606 13 1 0 -0.026219 1.203605 1.798385 14 1 0 -1.784283 1.124580 2.187425 15 6 0 0.264700 0.727014 -1.072948 16 6 0 1.393205 1.114472 -0.177107 17 8 0 2.037345 -0.044230 0.289465 18 6 0 1.390080 -1.160297 -0.278410 19 6 0 0.264662 -0.694302 -1.126403 20 1 0 -0.040081 1.391804 -1.884981 21 8 0 1.849663 2.177000 0.213127 22 8 0 1.856814 -2.250069 0.011863 23 1 0 -0.183275 -1.302465 -1.906077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396016 0.000000 3 C 2.393162 1.395987 0.000000 4 C 2.705444 2.389300 1.390543 0.000000 5 C 2.514767 2.894471 2.500818 1.488416 0.000000 6 C 1.489639 2.488401 2.883136 2.516971 1.521411 7 H 1.101724 2.172302 3.396137 3.797258 3.499752 8 H 2.174384 1.099418 2.169900 3.388782 3.991002 9 H 3.393811 2.169130 1.099642 2.171656 3.480098 10 H 3.791388 3.393269 2.173687 1.102331 2.201892 11 H 3.263782 3.820442 3.388179 2.152485 1.124315 12 H 3.283734 3.509408 3.011146 2.118977 1.126455 13 H 2.158937 3.405420 3.859191 3.326966 2.181819 14 H 2.113866 2.930435 3.408318 3.215705 2.167380 15 C 2.128315 2.624166 3.003992 2.946540 3.170484 16 C 2.801052 3.775232 4.175491 3.746871 3.410970 17 O 3.695359 4.523552 4.515761 3.681571 3.287915 18 C 3.759824 4.164481 3.765832 2.834531 2.948828 19 C 2.906103 2.970125 2.644830 2.216928 2.858852 20 H 2.416450 2.690105 3.357571 3.696589 4.070013 21 O 3.337310 4.520463 5.154246 4.801389 4.234949 22 O 4.842137 5.151151 4.507822 3.381589 3.504428 23 H 3.547254 3.175183 2.568479 2.414622 3.497457 6 7 8 9 10 6 C 0.000000 7 H 2.204113 0.000000 8 H 3.466591 2.515870 0.000000 9 H 3.976948 4.309932 2.505685 0.000000 10 H 3.503927 4.872810 4.305703 2.523582 0.000000 11 H 2.183465 4.133864 4.914798 4.310461 2.483803 12 H 2.166627 4.235129 4.548557 3.849608 2.588307 13 H 1.123358 2.481893 4.318705 4.957844 4.199690 14 H 1.126728 2.602211 3.770408 4.428434 4.178142 15 C 2.824640 2.510682 3.241792 3.797580 3.682336 16 C 2.917796 2.939371 4.487607 5.092994 4.417558 17 O 3.359551 4.107713 5.391838 5.389094 4.046544 18 C 3.534117 4.454463 5.054092 4.467728 2.926766 19 C 3.228158 3.645547 3.729327 3.272112 2.589232 20 H 3.524774 2.464889 2.925766 3.985969 4.465108 21 O 3.411110 3.094657 5.127812 6.114914 5.544188 22 O 4.409307 5.607136 6.075247 5.084675 3.080844 23 H 4.033601 4.324733 3.758805 2.820392 2.513306 11 12 13 14 15 11 H 0.000000 12 H 1.799716 0.000000 13 H 2.303100 2.868326 0.000000 14 H 2.935473 2.254656 1.802327 0.000000 15 C 3.341043 4.268365 2.925119 3.871229 0.000000 16 C 3.196329 4.491559 2.434189 3.960750 1.492038 17 O 2.644343 4.310326 2.844685 4.424162 2.365007 18 C 2.392047 3.956540 3.450654 4.623590 2.336603 19 C 2.881424 3.916492 3.498720 4.299763 1.422320 20 H 4.382239 5.113464 3.688196 4.438258 1.092811 21 O 4.015253 5.222340 2.641869 4.267435 2.503708 22 O 2.723237 4.308979 4.320340 5.420231 3.546077 23 H 3.642177 4.426303 4.475276 5.021009 2.239101 16 17 18 19 20 16 C 0.000000 17 O 1.405417 0.000000 18 C 2.277026 1.409623 0.000000 19 C 2.333760 2.360017 1.484187 0.000000 20 H 2.246787 3.332583 3.337611 2.240568 0.000000 21 O 1.220492 2.230452 3.404464 3.542731 2.930822 22 O 3.401585 2.230556 1.220534 2.500202 4.523214 23 H 3.363958 3.366707 2.268250 1.085543 2.698155 21 22 23 21 O 0.000000 22 O 4.431648 0.000000 23 H 4.553081 2.956080 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 -1.387449 1.328344 0.049089 2 6 0 -2.314934 0.603498 -0.701399 3 6 0 -2.288332 -0.789118 -0.608170 4 6 0 -1.341325 -1.370814 0.227544 5 6 0 -0.912376 -0.686070 1.477548 6 6 0 -0.999189 0.830800 1.398432 7 1 0 -1.259199 2.409874 -0.117166 8 1 0 -2.922699 1.097071 -1.473234 9 1 0 -2.888261 -1.402122 -1.296300 10 1 0 -1.132306 -2.452148 0.181041 11 1 0 0.129689 -1.003777 1.755483 12 1 0 -1.582657 -1.047241 2.307717 13 1 0 -0.029922 1.293616 1.727458 14 1 0 -1.785845 1.190421 2.120486 15 6 0 0.274235 0.692831 -1.119095 16 6 0 1.392539 1.147937 -0.242480 17 8 0 2.063948 0.027644 0.276509 18 6 0 1.443987 -1.128505 -0.239249 19 6 0 0.308288 -0.729032 -1.107247 20 1 0 -0.045848 1.312149 -1.960657 21 8 0 1.823148 2.237892 0.098365 22 8 0 1.936505 -2.192305 0.100541 23 1 0 -0.124432 -1.382905 -1.857984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197264 0.8851249 0.6791923 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9585121028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.009024 -0.003210 -0.018064 Ang= 2.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.495517863025E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9989 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 -0.000493088 0.001599222 -0.000216285 2 6 0.000328494 0.001264566 -0.001527691 3 6 -0.001430237 -0.000438336 0.000027241 4 6 0.002977527 -0.001765961 0.000316443 5 6 -0.000921629 -0.000365228 0.000459030 6 6 -0.000445928 -0.000339493 0.000781040 7 1 -0.000298925 0.000877316 0.000123969 8 1 -0.000507675 0.000165092 0.000420181 9 1 0.000122160 -0.000273371 0.000077946 10 1 -0.000993856 -0.000115183 -0.000080853 11 1 -0.000128163 0.000304463 0.000231926 12 1 0.000041789 -0.000298594 -0.000104605 13 1 0.000145755 -0.000163863 -0.000361661 14 1 0.000439065 0.000237141 0.000265744 15 6 0.003511981 -0.013124537 -0.000204156 16 6 -0.001034634 0.001687411 -0.001909159 17 8 0.000578525 -0.000523563 0.000507988 18 6 -0.001111931 -0.001400444 -0.003300040 19 6 -0.002418775 0.015433187 0.007296013 20 1 -0.001246056 0.000026506 0.000319303 21 8 0.000327842 0.000962095 0.000162426 22 8 -0.000074066 -0.001130911 0.000419026 23 1 0.002631827 -0.002617517 -0.003703825 ------------------------------------------------------------------- Cartesian Forces: Max 0.015433187 RMS 0.002855492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008068054 RMS 0.000828851 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 --- -0.04122 0.00260 0.00505 0.00604 0.00947 Eigenvalues --- 0.01021 0.01142 0.01256 0.01538 0.01688 Eigenvalues --- 0.02052 0.02151 0.02400 0.02756 0.02881 Eigenvalues --- 0.02977 0.03206 0.03222 0.03332 0.03390 Eigenvalues --- 0.03461 0.03752 0.04256 0.04568 0.04886 Eigenvalues --- 0.05419 0.06087 0.06426 0.06985 0.07096 Eigenvalues --- 0.07132 0.08138 0.09784 0.09969 0.10386 Eigenvalues --- 0.11874 0.13836 0.14716 0.16417 0.21026 Eigenvalues --- 0.24733 0.25553 0.28341 0.30288 0.31732 Eigenvalues --- 0.31831 0.32008 0.32155 0.33894 0.34371 Eigenvalues --- 0.35206 0.35829 0.37024 0.37334 0.37732 Eigenvalues --- 0.38751 0.40645 0.40909 0.48276 0.57045 Eigenvalues --- 0.67277 1.18451 1.192561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R5 R14 D90 1 0.46256 0.42658 0.22911 0.22624 -0.17648 D108 D92 D102 D39 A59 1 -0.15366 0.14139 0.13216 -0.12875 0.12760 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05835 -0.09564 0.00065 -0.04122 2 R2 0.02278 -0.01688 -0.00097 0.00260 3 R3 0.00656 -0.01016 0.00123 0.00505 4 R4 -0.23800 0.42658 -0.00138 0.00604 5 R5 0.06754 0.22911 0.00030 0.00947 6 R6 -0.02656 0.06710 0.00073 0.01021 7 R7 -0.00257 0.00323 0.00031 0.01142 8 R8 0.03802 -0.09480 0.00002 0.01256 9 R9 -0.00261 0.00262 0.00033 0.01538 10 R10 0.24903 0.04161 0.00028 0.01688 11 R11 0.01555 -0.01180 0.00017 0.02052 12 R12 0.00644 -0.00134 0.00014 0.02151 13 R13 -0.25620 0.46256 -0.00071 0.02400 14 R14 0.09465 0.22624 0.00092 0.02756 15 R15 0.00111 0.00655 -0.00024 0.02881 16 R16 -0.00165 0.00050 0.00001 0.02977 17 R17 -0.00270 0.00237 -0.00038 0.03206 18 R18 -0.00145 -0.00001 0.00056 0.03222 19 R19 -0.00276 0.00336 -0.00023 0.03332 20 R20 0.00511 -0.00577 0.00043 0.03390 21 R21 0.05421 -0.10976 -0.00053 0.03461 22 R22 0.01482 -0.02203 -0.00061 0.03752 23 R23 0.00221 0.00182 -0.00241 0.04256 24 R24 0.00049 -0.00027 -0.00025 0.04568 25 R25 0.00060 0.00427 -0.00123 0.04886 26 R26 0.00574 -0.00609 -0.00082 0.05419 27 R27 0.00048 -0.00015 -0.00143 0.06087 28 R28 0.01902 -0.01776 -0.00069 0.06426 29 A1 -0.04886 0.02323 0.00008 0.06985 30 A2 -0.01173 0.02277 -0.00125 0.07096 31 A3 0.06865 -0.04557 -0.00129 0.07132 32 A4 0.06036 -0.02938 0.00326 0.08138 33 A5 -0.00330 0.00872 0.00120 0.09784 34 A6 0.05248 -0.03570 0.00003 0.09969 35 A7 0.05007 -0.06547 -0.00002 0.10386 36 A8 0.02716 -0.04559 0.00013 0.11874 37 A9 0.03351 -0.02285 0.00118 0.13836 38 A10 -0.02710 0.01863 -0.00136 0.14716 39 A11 -0.00083 0.01592 0.00315 0.16417 40 A12 0.03167 -0.03326 -0.00617 0.21026 41 A13 -0.00668 0.02267 0.00200 0.24733 42 A14 0.03386 -0.01918 0.00177 0.25553 43 A15 -0.01992 -0.01727 -0.00080 0.28341 44 A16 -0.02442 0.00060 0.00069 0.30288 45 A17 0.06789 -0.03291 0.00002 0.31732 46 A18 -0.04294 0.02409 -0.00466 0.31831 47 A19 -0.01363 0.02066 -0.00033 0.32008 48 A20 0.07131 -0.05643 0.00195 0.32155 49 A21 0.00321 0.00344 -0.00071 0.33894 50 A22 0.06471 -0.04849 0.00066 0.34371 51 A23 0.06484 -0.07941 -0.00077 0.35206 52 A24 0.02027 -0.03660 0.00111 0.35829 53 A25 0.02083 -0.00574 -0.00006 0.37024 54 A26 -0.01874 0.01334 0.00054 0.37334 55 A27 0.00247 -0.00032 0.00061 0.37732 56 A28 0.00418 -0.01422 -0.00038 0.38751 57 A29 0.00329 0.01087 0.00038 0.40645 58 A30 0.00587 -0.01677 -0.00007 0.40909 59 A31 0.00456 0.00560 0.00112 0.48276 60 A32 -0.01053 0.01664 -0.00255 0.57045 61 A33 -0.00300 0.00157 -0.00144 0.67277 62 A34 0.00503 -0.01687 0.00007 1.18451 63 A35 0.00065 0.00788 0.00126 1.19256 64 A36 0.00387 -0.01794 0.000001000.00000 65 A37 0.00525 0.00692 0.000001000.00000 66 A38 -0.00784 -0.04875 0.000001000.00000 67 A39 0.00693 -0.00772 0.000001000.00000 68 A40 0.15003 -0.07751 0.000001000.00000 69 A41 -0.00865 0.01582 0.000001000.00000 70 A42 -0.00406 0.02376 0.000001000.00000 71 A43 -0.07747 0.03729 0.000001000.00000 72 A44 0.00364 -0.01081 0.000001000.00000 73 A45 -0.00281 0.00452 0.000001000.00000 74 A46 -0.00083 0.00631 0.000001000.00000 75 A47 0.00920 -0.01096 0.000001000.00000 76 A48 0.00234 -0.01463 0.000001000.00000 77 A49 0.00048 0.00440 0.000001000.00000 78 A50 -0.00287 0.01029 0.000001000.00000 79 A51 0.00128 -0.01254 0.000001000.00000 80 A52 -0.01359 -0.04571 0.000001000.00000 81 A53 0.16802 -0.09571 0.000001000.00000 82 A54 -0.00643 0.02167 0.000001000.00000 83 A55 -0.06620 0.01239 0.000001000.00000 84 A56 0.00548 0.02920 0.000001000.00000 85 A57 -0.14429 0.10738 0.000001000.00000 86 A58 -0.13838 0.09348 0.000001000.00000 87 A59 -0.16687 0.12760 0.000001000.00000 88 D1 -0.13604 0.09558 0.000001000.00000 89 D2 -0.16183 0.09150 0.000001000.00000 90 D3 0.02677 -0.04522 0.000001000.00000 91 D4 0.00099 -0.04930 0.000001000.00000 92 D5 -0.04479 0.03196 0.000001000.00000 93 D6 -0.07057 0.02788 0.000001000.00000 94 D7 -0.05381 0.00591 0.000001000.00000 95 D8 -0.07960 0.00183 0.000001000.00000 96 D9 0.13056 -0.09543 0.000001000.00000 97 D10 0.12118 -0.07130 0.000001000.00000 98 D11 0.12869 -0.07178 0.000001000.00000 99 D12 -0.02629 0.04227 0.000001000.00000 100 D13 -0.03567 0.06640 0.000001000.00000 101 D14 -0.02816 0.06593 0.000001000.00000 102 D15 0.03248 -0.02696 0.000001000.00000 103 D16 0.02310 -0.00283 0.000001000.00000 104 D17 0.03061 -0.00330 0.000001000.00000 105 D18 0.04585 -0.01947 0.000001000.00000 106 D19 0.03647 0.00466 0.000001000.00000 107 D20 0.04398 0.00418 0.000001000.00000 108 D21 0.01947 0.00655 0.000001000.00000 109 D22 0.00885 0.00105 0.000001000.00000 110 D23 -0.00795 0.00554 0.000001000.00000 111 D24 -0.00230 0.01127 0.000001000.00000 112 D25 -0.01292 0.00578 0.000001000.00000 113 D26 -0.02973 0.01026 0.000001000.00000 114 D27 0.01473 -0.00133 0.000001000.00000 115 D28 0.00411 -0.00683 0.000001000.00000 116 D29 -0.01269 -0.00234 0.000001000.00000 117 D30 -0.03726 0.02235 0.000001000.00000 118 D31 -0.02959 0.00119 0.000001000.00000 119 D32 -0.00148 -0.01420 0.000001000.00000 120 D33 -0.00316 0.01633 0.000001000.00000 121 D34 -0.01903 -0.01096 0.000001000.00000 122 D35 0.06067 -0.06734 0.000001000.00000 123 D36 0.01891 0.02585 0.000001000.00000 124 D37 0.00304 -0.00144 0.000001000.00000 125 D38 0.08274 -0.05782 0.000001000.00000 126 D39 0.15147 -0.12875 0.000001000.00000 127 D40 -0.02708 0.03372 0.000001000.00000 128 D41 0.03860 -0.04119 0.000001000.00000 129 D42 0.17333 -0.10322 0.000001000.00000 130 D43 -0.00522 0.05925 0.000001000.00000 131 D44 0.06046 -0.01566 0.000001000.00000 132 D45 0.10610 -0.03275 0.000001000.00000 133 D46 0.15646 -0.06448 0.000001000.00000 134 D47 -0.14510 0.12225 0.000001000.00000 135 D48 -0.13748 0.09828 0.000001000.00000 136 D49 -0.14649 0.09969 0.000001000.00000 137 D50 0.02699 -0.03501 0.000001000.00000 138 D51 0.03461 -0.05897 0.000001000.00000 139 D52 0.02561 -0.05756 0.000001000.00000 140 D53 -0.03089 0.03122 0.000001000.00000 141 D54 -0.02327 0.00726 0.000001000.00000 142 D55 -0.03227 0.00866 0.000001000.00000 143 D56 -0.04290 0.01762 0.000001000.00000 144 D57 -0.03528 -0.00634 0.000001000.00000 145 D58 -0.04428 -0.00493 0.000001000.00000 146 D59 -0.01125 0.00103 0.000001000.00000 147 D60 -0.02268 0.00462 0.000001000.00000 148 D61 0.00473 0.02025 0.000001000.00000 149 D62 0.01010 -0.00612 0.000001000.00000 150 D63 -0.00134 -0.00252 0.000001000.00000 151 D64 0.02607 0.01311 0.000001000.00000 152 D65 -0.01209 0.00964 0.000001000.00000 153 D66 -0.02353 0.01323 0.000001000.00000 154 D67 0.00388 0.02886 0.000001000.00000 155 D68 0.02751 0.02172 0.000001000.00000 156 D69 -0.00433 0.03711 0.000001000.00000 157 D70 0.00660 -0.01079 0.000001000.00000 158 D71 0.01790 -0.03137 0.000001000.00000 159 D72 0.00893 -0.03374 0.000001000.00000 160 D73 -0.00151 0.00715 0.000001000.00000 161 D74 0.00979 -0.01343 0.000001000.00000 162 D75 0.00082 -0.01580 0.000001000.00000 163 D76 0.00925 0.01029 0.000001000.00000 164 D77 0.02055 -0.01029 0.000001000.00000 165 D78 0.01158 -0.01266 0.000001000.00000 166 D79 0.00092 0.01141 0.000001000.00000 167 D80 -0.00244 0.02441 0.000001000.00000 168 D81 -0.00088 0.03392 0.000001000.00000 169 D82 -0.00424 0.04692 0.000001000.00000 170 D83 0.17235 -0.10360 0.000001000.00000 171 D84 0.16899 -0.09060 0.000001000.00000 172 D85 -0.00362 0.00366 0.000001000.00000 173 D86 0.01336 0.05116 0.000001000.00000 174 D87 0.18913 -0.12518 0.000001000.00000 175 D88 -0.01338 -0.04764 0.000001000.00000 176 D89 0.00359 -0.00013 0.000001000.00000 177 D90 0.17937 -0.17648 0.000001000.00000 178 D91 -0.16877 0.09389 0.000001000.00000 179 D92 -0.15179 0.14139 0.000001000.00000 180 D93 0.02398 -0.03495 0.000001000.00000 181 D94 -0.07951 0.09927 0.000001000.00000 182 D95 0.10081 -0.05828 0.000001000.00000 183 D96 -0.00226 -0.05525 0.000001000.00000 184 D97 0.00041 -0.06557 0.000001000.00000 185 D98 0.00446 0.05538 0.000001000.00000 186 D99 -0.00147 0.06182 0.000001000.00000 187 D100 0.00018 -0.00866 0.000001000.00000 188 D101 -0.00519 -0.03369 0.000001000.00000 189 D102 -0.19426 0.13216 0.000001000.00000 190 D103 0.00768 -0.01678 0.000001000.00000 191 D104 0.00231 -0.04180 0.000001000.00000 192 D105 -0.18676 0.12404 0.000001000.00000 193 D106 -0.12704 0.04712 0.000001000.00000 194 D107 -0.11501 0.08461 0.000001000.00000 195 D108 0.08154 -0.15366 0.000001000.00000 196 D109 0.09356 -0.11617 0.000001000.00000 RFO step: Lambda0=1.027068608D-05 Lambda=-1.65542425D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02039108 RMS(Int)= 0.00056070 Iteration 2 RMS(Cart)= 0.00052281 RMS(Int)= 0.00031808 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00031808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63809 0.00001 0.00000 0.00393 0.00387 2.64196 R2 2.81501 0.00098 0.00000 0.00101 0.00101 2.81602 R3 2.08196 0.00081 0.00000 -0.00107 -0.00107 2.08089 R4 4.02193 0.00111 0.00000 0.06694 0.06709 4.08903 R5 4.56643 -0.00009 0.00000 0.02198 0.02161 4.58804 R6 2.63803 0.00017 0.00000 0.00668 0.00643 2.64447 R7 2.07760 0.00007 0.00000 -0.00010 -0.00010 2.07750 R8 2.62775 0.00088 0.00000 0.01260 0.01232 2.64006 R9 2.07802 0.00002 0.00000 -0.00038 -0.00038 2.07764 R10 4.85372 0.00039 0.00000 0.08095 0.08146 4.93518 R11 2.81270 0.00024 0.00000 -0.00012 -0.00009 2.81261 R12 2.08310 -0.00004 0.00000 -0.00187 -0.00187 2.08123 R13 4.18939 0.00020 0.00000 -0.03408 -0.03448 4.15490 R14 4.56297 0.00078 0.00000 0.06681 0.06692 4.62990 R15 2.87505 0.00052 0.00000 0.00221 0.00224 2.87728 R16 2.12465 -0.00016 0.00000 -0.00043 -0.00043 2.12422 R17 2.12869 0.00000 0.00000 -0.00012 -0.00012 2.12857 R18 2.12284 -0.00005 0.00000 -0.00058 -0.00058 2.12226 R19 2.12921 -0.00006 0.00000 0.00040 0.00040 2.12960 R20 2.81954 -0.00051 0.00000 -0.00529 -0.00536 2.81418 R21 2.68780 -0.00807 0.00000 -0.05564 -0.05512 2.63268 R22 2.06511 0.00073 0.00000 0.00488 0.00501 2.07013 R23 2.65585 0.00073 0.00000 0.01294 0.01260 2.66845 R24 2.30640 0.00101 0.00000 0.00019 0.00019 2.30658 R25 2.66380 0.00014 0.00000 0.00609 0.00592 2.66973 R26 2.80471 -0.00153 0.00000 -0.00023 0.00001 2.80472 R27 2.30647 0.00108 0.00000 0.00014 0.00014 2.30661 R28 2.05138 0.00252 0.00000 0.02279 0.02295 2.07433 A1 2.07911 0.00056 0.00000 -0.00696 -0.00704 2.07207 A2 2.10125 -0.00056 0.00000 0.00796 0.00772 2.10897 A3 1.63945 -0.00010 0.00000 -0.01242 -0.01281 1.62664 A4 1.48897 -0.00035 0.00000 -0.00795 -0.00837 1.48060 A5 2.01998 0.00005 0.00000 0.01088 0.01083 2.03081 A6 1.76599 -0.00065 0.00000 -0.01277 -0.01265 1.75334 A7 2.22235 -0.00045 0.00000 -0.01287 -0.01281 2.20953 A8 1.69049 0.00064 0.00000 -0.00239 -0.00228 1.68821 A9 1.38619 0.00046 0.00000 -0.00211 -0.00200 1.38419 A10 2.05942 -0.00044 0.00000 0.00166 0.00161 2.06103 A11 2.10782 0.00023 0.00000 0.00229 0.00211 2.10994 A12 2.10050 0.00017 0.00000 0.00080 0.00065 2.10115 A13 2.06057 -0.00004 0.00000 0.00496 0.00503 2.06560 A14 2.09893 0.00017 0.00000 0.00228 0.00227 2.10121 A15 1.78665 -0.00045 0.00000 -0.00445 -0.00445 1.78220 A16 2.11115 -0.00019 0.00000 -0.00813 -0.00819 2.10297 A17 1.59706 -0.00013 0.00000 -0.00081 -0.00058 1.59647 A18 2.10430 0.00025 0.00000 -0.01119 -0.01124 2.09305 A19 2.11080 -0.00053 0.00000 -0.00283 -0.00293 2.10786 A20 1.59460 -0.00010 0.00000 0.00259 0.00251 1.59711 A21 2.01758 0.00022 0.00000 0.00684 0.00671 2.02429 A22 1.72949 -0.00038 0.00000 0.00187 0.00213 1.73162 A23 2.19251 0.00013 0.00000 0.00124 0.00100 2.19351 A24 1.68855 0.00066 0.00000 0.01656 0.01636 1.70491 A25 1.43346 0.00009 0.00000 0.01018 0.01031 1.44377 A26 1.98074 -0.00026 0.00000 0.00386 0.00383 1.98457 A27 1.92273 0.00015 0.00000 0.00222 0.00224 1.92497 A28 1.87543 0.00009 0.00000 -0.00171 -0.00171 1.87371 A29 1.92567 -0.00030 0.00000 -0.00500 -0.00498 1.92069 A30 1.90079 0.00046 0.00000 0.00273 0.00273 1.90352 A31 1.85326 -0.00010 0.00000 -0.00239 -0.00240 1.85086 A32 1.97685 -0.00032 0.00000 0.00602 0.00597 1.98282 A33 1.93114 0.00015 0.00000 -0.00317 -0.00317 1.92796 A34 1.86702 0.00007 0.00000 -0.00223 -0.00221 1.86481 A35 1.92442 -0.00024 0.00000 0.00119 0.00125 1.92567 A36 1.90153 0.00048 0.00000 -0.00342 -0.00344 1.89809 A37 1.85794 -0.00010 0.00000 0.00119 0.00118 1.85912 A38 1.74327 -0.00008 0.00000 0.00847 0.00878 1.75205 A39 1.88875 0.00080 0.00000 0.00067 0.00059 1.88934 A40 1.59558 -0.00079 0.00000 -0.02202 -0.02215 1.57343 A41 1.85676 0.00094 0.00000 0.01013 0.01009 1.86686 A42 2.09338 -0.00080 0.00000 -0.00051 -0.00073 2.09265 A43 2.18948 -0.00012 0.00000 -0.00113 -0.00114 2.18835 A44 1.90910 -0.00063 0.00000 -0.01077 -0.01100 1.89809 A45 2.34748 0.00013 0.00000 0.00908 0.00915 2.35663 A46 2.02661 0.00050 0.00000 0.00171 0.00179 2.02839 A47 1.88448 -0.00153 0.00000 -0.00025 -0.00069 1.88380 A48 1.90685 -0.00044 0.00000 -0.01509 -0.01484 1.89201 A49 2.02142 0.00058 0.00000 0.00852 0.00837 2.02979 A50 2.35489 -0.00015 0.00000 0.00663 0.00649 2.36138 A51 1.85105 0.00102 0.00000 0.01812 0.01778 1.86883 A52 1.71060 -0.00030 0.00000 -0.00257 -0.00198 1.70862 A53 1.51617 -0.00021 0.00000 0.04688 0.04707 1.56325 A54 1.86738 0.00164 0.00000 0.01663 0.01604 1.88343 A55 2.19796 0.00000 0.00000 0.00497 0.00296 2.20092 A56 2.15000 -0.00194 0.00000 -0.04994 -0.05033 2.09967 A57 1.07690 0.00059 0.00000 0.02299 0.02316 1.10006 A58 1.43040 -0.00031 0.00000 -0.04899 -0.04869 1.38171 A59 1.15989 -0.00031 0.00000 -0.04639 -0.04609 1.11380 D1 -0.62147 -0.00020 0.00000 0.01458 0.01452 -0.60695 D2 2.70744 -0.00004 0.00000 -0.01400 -0.01402 2.69342 D3 2.96410 -0.00031 0.00000 -0.01820 -0.01836 2.94575 D4 0.00983 -0.00015 0.00000 -0.04679 -0.04690 -0.03707 D5 1.21324 -0.00089 0.00000 -0.00925 -0.00913 1.20411 D6 -1.74104 -0.00074 0.00000 -0.03784 -0.03767 -1.77871 D7 1.65800 -0.00076 0.00000 -0.00875 -0.00868 1.64932 D8 -1.29628 -0.00061 0.00000 -0.03734 -0.03722 -1.33350 D9 0.63930 0.00027 0.00000 0.00755 0.00743 0.64673 D10 2.81030 -0.00018 0.00000 0.01117 0.01109 2.82140 D11 -1.45601 -0.00018 0.00000 0.00968 0.00961 -1.44640 D12 -2.92619 0.00021 0.00000 0.03839 0.03835 -2.88784 D13 -0.75519 -0.00023 0.00000 0.04201 0.04201 -0.71317 D14 1.26168 -0.00023 0.00000 0.04052 0.04053 1.30222 D15 -1.12287 0.00061 0.00000 0.03216 0.03216 -1.09071 D16 1.04814 0.00016 0.00000 0.03579 0.03582 1.08396 D17 3.06501 0.00017 0.00000 0.03430 0.03434 3.09935 D18 -1.24379 0.00063 0.00000 0.03706 0.03700 -1.20679 D19 0.92721 0.00018 0.00000 0.04069 0.04066 0.96788 D20 2.94408 0.00018 0.00000 0.03920 0.03919 2.98327 D21 -2.92755 -0.00147 0.00000 0.00271 0.00225 -2.92530 D22 -0.98980 -0.00021 0.00000 0.01759 0.01727 -0.97252 D23 1.24836 -0.00046 0.00000 0.00690 0.00671 1.25507 D24 -0.82054 -0.00105 0.00000 -0.01040 -0.01067 -0.83120 D25 1.11722 0.00021 0.00000 0.00448 0.00436 1.12158 D26 -2.92781 -0.00004 0.00000 -0.00621 -0.00621 -2.93401 D27 1.23910 -0.00097 0.00000 -0.00277 -0.00299 1.23611 D28 -3.10632 0.00028 0.00000 0.01212 0.01203 -3.09430 D29 -0.86817 0.00003 0.00000 0.00142 0.00146 -0.86670 D30 -1.89025 -0.00036 0.00000 0.01152 0.01152 -1.87873 D31 0.26484 -0.00011 0.00000 -0.00974 -0.00964 0.25519 D32 2.26153 0.00023 0.00000 0.00063 0.00072 2.26224 D33 0.00147 -0.00016 0.00000 -0.02324 -0.02315 -0.02167 D34 -2.97235 0.00031 0.00000 -0.01659 -0.01656 -2.98891 D35 -1.24183 -0.00007 0.00000 -0.01962 -0.01934 -1.26117 D36 2.95657 -0.00031 0.00000 0.00539 0.00541 2.96197 D37 -0.01725 0.00016 0.00000 0.01204 0.01199 -0.00526 D38 1.71327 -0.00022 0.00000 0.00901 0.00922 1.72248 D39 0.57749 0.00051 0.00000 0.01201 0.01187 0.58936 D40 -2.91493 0.00033 0.00000 -0.01081 -0.01084 -2.92577 D41 -1.19226 0.00098 0.00000 0.00985 0.00949 -1.18277 D42 -2.73311 0.00007 0.00000 0.00636 0.00633 -2.72677 D43 0.05766 -0.00011 0.00000 -0.01645 -0.01638 0.04128 D44 1.78033 0.00054 0.00000 0.00420 0.00395 1.78428 D45 1.00666 0.00009 0.00000 0.02002 0.02001 1.02667 D46 3.12646 0.00015 0.00000 0.02143 0.02148 -3.13525 D47 -0.50824 -0.00041 0.00000 0.00910 0.00912 -0.49912 D48 -2.67728 0.00007 0.00000 0.01111 0.01111 -2.66617 D49 1.59426 0.00006 0.00000 0.01374 0.01374 1.60800 D50 2.96633 -0.00008 0.00000 0.03238 0.03243 2.99875 D51 0.79729 0.00039 0.00000 0.03439 0.03442 0.83171 D52 -1.21436 0.00039 0.00000 0.03703 0.03705 -1.17731 D53 1.18538 -0.00069 0.00000 0.01070 0.01075 1.19613 D54 -0.98365 -0.00022 0.00000 0.01271 0.01274 -0.97092 D55 -2.99530 -0.00022 0.00000 0.01534 0.01537 -2.97994 D56 1.23837 -0.00046 0.00000 0.01223 0.01221 1.25058 D57 -0.93067 0.00001 0.00000 0.01424 0.01420 -0.91646 D58 -2.94232 0.00001 0.00000 0.01687 0.01684 -2.92548 D59 1.08792 -0.00005 0.00000 0.00930 0.00946 1.09738 D60 3.01375 0.00187 0.00000 0.03086 0.03068 3.04443 D61 -1.12119 -0.00013 0.00000 -0.01345 -0.01349 -1.13468 D62 -1.02853 -0.00023 0.00000 0.01997 0.02016 -1.00837 D63 0.89730 0.00168 0.00000 0.04153 0.04137 0.93868 D64 3.04554 -0.00031 0.00000 -0.00279 -0.00279 3.04275 D65 -3.07681 -0.00054 0.00000 0.00849 0.00864 -3.06817 D66 -1.15098 0.00138 0.00000 0.03005 0.02986 -1.12113 D67 0.99725 -0.00062 0.00000 -0.01427 -0.01431 0.98295 D68 -0.11676 -0.00040 0.00000 -0.00346 -0.00344 -0.12021 D69 -2.14043 -0.00076 0.00000 -0.01965 -0.01961 -2.16004 D70 -0.08386 0.00024 0.00000 -0.01597 -0.01595 -0.09981 D71 -2.25851 0.00047 0.00000 -0.01719 -0.01720 -2.27572 D72 1.99166 0.00045 0.00000 -0.01731 -0.01733 1.97433 D73 2.08358 0.00001 0.00000 -0.01406 -0.01404 2.06954 D74 -0.09107 0.00024 0.00000 -0.01528 -0.01529 -0.10636 D75 -2.12408 0.00021 0.00000 -0.01540 -0.01542 -2.13950 D76 -2.17196 -0.00002 0.00000 -0.01818 -0.01816 -2.19012 D77 1.93657 0.00021 0.00000 -0.01940 -0.01941 1.91716 D78 -0.09644 0.00019 0.00000 -0.01952 -0.01953 -0.11597 D79 1.95852 0.00103 0.00000 0.04429 0.04479 2.00331 D80 -1.18443 0.00084 0.00000 0.05895 0.05910 -1.12533 D81 -0.00422 -0.00010 0.00000 0.03712 0.03742 0.03320 D82 3.13601 -0.00029 0.00000 0.05177 0.05174 -3.09543 D83 -2.62413 -0.00015 0.00000 0.02327 0.02374 -2.60040 D84 0.51610 -0.00034 0.00000 0.03793 0.03805 0.55415 D85 -0.05459 -0.00012 0.00000 -0.01917 -0.01918 -0.07377 D86 -1.86732 -0.00079 0.00000 -0.02950 -0.03028 -1.89759 D87 1.65510 0.00039 0.00000 0.05751 0.05786 1.71296 D88 1.80532 0.00052 0.00000 -0.00498 -0.00461 1.80071 D89 -0.00741 -0.00015 0.00000 -0.01531 -0.01571 -0.02312 D90 -2.76818 0.00103 0.00000 0.07170 0.07243 -2.69575 D91 -1.89497 0.00034 0.00000 0.01039 0.01050 -1.88447 D92 2.57548 -0.00033 0.00000 0.00007 -0.00060 2.57489 D93 -0.18528 0.00085 0.00000 0.08708 0.08754 -0.09774 D94 -1.78482 0.00068 0.00000 0.00332 0.00301 -1.78181 D95 1.98397 0.00036 0.00000 -0.01689 -0.01688 1.96709 D96 0.01471 0.00031 0.00000 -0.04425 -0.04431 -0.02960 D97 -3.12580 0.00046 0.00000 -0.05590 -0.05560 3.10179 D98 -0.01940 -0.00039 0.00000 0.03473 0.03472 0.01532 D99 3.11539 -0.00038 0.00000 0.04281 0.04307 -3.12472 D100 -1.89573 -0.00105 0.00000 -0.03403 -0.03380 -1.92953 D101 0.01676 0.00036 0.00000 -0.01118 -0.01109 0.00567 D102 2.79050 -0.00029 0.00000 -0.08095 -0.07993 2.71057 D103 1.25451 -0.00106 0.00000 -0.04427 -0.04442 1.21009 D104 -3.11619 0.00035 0.00000 -0.02143 -0.02171 -3.13790 D105 -0.34244 -0.00030 0.00000 -0.09120 -0.09056 -0.43300 D106 -1.36338 -0.00090 0.00000 -0.05746 -0.05737 -1.42075 D107 -1.87810 -0.00111 0.00000 -0.05829 -0.05876 -1.93686 D108 2.21688 -0.00035 0.00000 0.02679 0.02537 2.24226 D109 1.70216 -0.00056 0.00000 0.02595 0.02398 1.72614 Item Value Threshold Converged? Maximum Force 0.008068 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.079138 0.001800 NO RMS Displacement 0.020459 0.001200 NO Predicted change in Energy=-9.262297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401502 1.367208 0.130013 2 6 0 -2.331756 0.685599 -0.660320 3 6 0 -2.329033 -0.713281 -0.622604 4 6 0 -1.381913 -1.353433 0.180481 5 6 0 -0.946780 -0.726749 1.458436 6 6 0 -1.030018 0.793562 1.454227 7 1 0 -1.236734 2.448422 0.002030 8 1 0 -2.942394 1.220727 -1.401507 9 1 0 -2.941341 -1.289957 -1.330621 10 1 0 -1.206519 -2.436957 0.090147 11 1 0 0.096535 -1.054824 1.718116 12 1 0 -1.611734 -1.129351 2.273608 13 1 0 -0.065025 1.238214 1.817988 14 1 0 -1.826161 1.114828 2.184250 15 6 0 0.277508 0.711480 -1.067093 16 6 0 1.408175 1.098953 -0.178736 17 8 0 2.071541 -0.072037 0.248713 18 6 0 1.388838 -1.182319 -0.296333 19 6 0 0.259545 -0.680611 -1.118411 20 1 0 -0.034821 1.380155 -1.876639 21 8 0 1.851386 2.154682 0.244165 22 8 0 1.828036 -2.283359 -0.005310 23 1 0 -0.146318 -1.292598 -1.934296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398065 0.000000 3 C 2.398995 1.399391 0.000000 4 C 2.721179 2.401416 1.397060 0.000000 5 C 2.521137 2.898622 2.498306 1.488369 0.000000 6 C 1.490172 2.485455 2.875976 2.521080 1.522594 7 H 1.101160 2.178377 3.402889 3.808809 3.505268 8 H 2.177466 1.099363 2.173313 3.400601 3.994297 9 H 3.400747 2.173412 1.099438 2.172389 3.474811 10 H 3.809367 3.402898 2.176950 1.101339 2.205559 11 H 3.260739 3.818720 3.388067 2.153902 1.124087 12 H 3.297272 3.524260 3.012586 2.117595 1.126391 13 H 2.156866 3.403742 3.858828 3.336504 2.183541 14 H 2.112799 2.920863 3.387225 3.210103 2.165992 15 C 2.163820 2.640907 3.003593 2.928137 3.153677 16 C 2.839291 3.793398 4.177073 3.732000 3.399902 17 O 3.761322 4.559537 4.531604 3.684151 3.316977 18 C 3.803664 4.179046 3.761518 2.816681 2.956666 19 C 2.917396 2.964999 2.635835 2.198680 2.845608 20 H 2.427887 2.690306 3.349401 3.676806 4.048881 21 O 3.348795 4.524928 5.143190 4.771284 4.196050 22 O 4.875948 5.152439 4.486360 3.347096 3.502170 23 H 3.593247 3.211295 2.611587 2.450036 3.531509 6 7 8 9 10 6 C 0.000000 7 H 2.211373 0.000000 8 H 3.463361 2.527138 0.000000 9 H 3.968574 4.319389 2.511685 0.000000 10 H 3.511142 4.886267 4.314736 2.518690 0.000000 11 H 2.180662 4.122534 4.913783 4.310310 2.501704 12 H 2.169648 4.254545 4.560700 3.845011 2.577117 13 H 1.123054 2.476935 4.317952 4.957679 4.218451 14 H 1.126938 2.624496 3.756972 4.402378 4.169461 15 C 2.841376 2.540260 3.277032 3.799498 3.667996 16 C 2.950359 2.974775 4.520780 5.094313 4.405858 17 O 3.438342 4.166323 5.434520 5.395054 4.045203 18 C 3.580423 4.490538 5.074999 4.453290 2.908498 19 C 3.233361 3.644871 3.734655 3.265273 2.587414 20 H 3.525503 2.472890 2.950449 3.984406 4.451008 21 O 3.408723 3.111495 5.153721 6.108660 5.518845 22 O 4.445916 5.637608 6.081529 5.048788 3.039939 23 H 4.076159 4.351275 3.797198 2.859473 2.555768 11 12 13 14 15 11 H 0.000000 12 H 1.797862 0.000000 13 H 2.300891 2.864484 0.000000 14 H 2.936227 2.256170 1.803045 0.000000 15 C 3.303024 4.256545 2.952705 3.893500 0.000000 16 C 3.155504 4.483211 2.485281 4.005607 1.489202 17 O 2.650597 4.334123 2.957075 4.510768 2.358771 18 C 2.396729 3.951055 3.527471 4.665447 2.327144 19 C 2.865744 3.899852 3.522736 4.298993 1.393152 20 H 4.343804 5.099884 3.697475 4.446359 1.095463 21 O 3.943724 5.186204 2.643759 4.285975 2.505858 22 O 2.734519 4.284533 4.394266 5.449313 3.535617 23 H 3.668191 4.458761 4.526727 5.057667 2.224410 16 17 18 19 20 16 C 0.000000 17 O 1.412085 0.000000 18 C 2.284383 1.412758 0.000000 19 C 2.317150 2.350046 1.484192 0.000000 20 H 2.245927 3.326070 3.330232 2.215472 0.000000 21 O 1.220592 2.237580 3.411988 3.525543 2.942019 22 O 3.412682 2.239145 1.220606 2.503590 4.515911 23 H 3.349322 3.342783 2.247618 1.097690 2.675699 21 22 23 21 O 0.000000 22 O 4.445109 0.000000 23 H 4.540953 2.932690 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 -1.443884 1.315757 0.026983 2 6 0 -2.332585 0.541618 -0.725019 3 6 0 -2.260299 -0.850504 -0.602270 4 6 0 -1.288838 -1.392405 0.242942 5 6 0 -0.895779 -0.668441 1.482549 6 6 0 -1.054810 0.842708 1.385460 7 1 0 -1.332306 2.394168 -0.165713 8 1 0 -2.963244 0.999504 -1.500396 9 1 0 -2.837360 -1.499050 -1.276920 10 1 0 -1.058829 -2.469204 0.219552 11 1 0 0.160511 -0.927268 1.766862 12 1 0 -1.546290 -1.053948 2.317400 13 1 0 -0.116169 1.356567 1.726270 14 1 0 -1.871816 1.167069 2.090641 15 6 0 0.275298 0.674156 -1.119699 16 6 0 1.378064 1.171091 -0.250973 17 8 0 2.095649 0.062988 0.250190 18 6 0 1.473632 -1.111192 -0.229683 19 6 0 0.327298 -0.717625 -1.086333 20 1 0 -0.063558 1.276055 -1.969954 21 8 0 1.764597 2.271442 0.109116 22 8 0 1.964934 -2.169101 0.129944 23 1 0 -0.040957 -1.397508 -1.865480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2174932 0.8824414 0.6761890 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5013648901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.005895 0.002185 -0.010665 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.496316171585E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9989 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 -0.005546303 -0.004172853 -0.002103809 2 6 0.003252415 0.001915845 0.003502044 3 6 0.004664011 -0.002368185 0.003245779 4 6 -0.005844151 0.004500900 -0.003093366 5 6 0.000184373 0.000131698 0.000383448 6 6 -0.000336347 0.000143977 -0.000282744 7 1 -0.000480789 0.000226822 0.000345153 8 1 0.000477502 -0.000154955 -0.000122681 9 1 0.000050713 0.000243683 -0.000171020 10 1 -0.000140220 -0.000144695 -0.000281472 11 1 0.000109485 -0.000018008 0.000037015 12 1 -0.000138018 0.000148873 -0.000055945 13 1 0.000502161 -0.000395247 -0.000490205 14 1 0.000500262 0.000435735 0.000236681 15 6 0.002586024 0.014076362 -0.003857046 16 6 0.001844363 -0.000870500 0.002603429 17 8 -0.000690967 0.000284970 0.000968520 18 6 0.002358509 0.002100979 0.002258116 19 6 -0.003174618 -0.018142575 -0.006351009 20 1 -0.001500267 0.000432437 0.002145929 21 8 0.000392685 -0.001108511 -0.001038702 22 8 -0.000027703 0.001308538 -0.000478382 23 1 0.000956880 0.001424711 0.002600269 ------------------------------------------------------------------- Cartesian Forces: Max 0.018142575 RMS 0.003471256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009710543 RMS 0.001124677 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 --- -0.04115 -0.00127 0.00444 0.00566 0.00943 Eigenvalues --- 0.01005 0.01147 0.01264 0.01539 0.01686 Eigenvalues --- 0.02062 0.02154 0.02417 0.02762 0.02886 Eigenvalues --- 0.02980 0.03206 0.03230 0.03331 0.03400 Eigenvalues --- 0.03478 0.03747 0.04330 0.04575 0.04926 Eigenvalues --- 0.05519 0.06129 0.06453 0.06986 0.07108 Eigenvalues --- 0.07234 0.08297 0.09827 0.10020 0.10471 Eigenvalues --- 0.11887 0.13840 0.14752 0.16696 0.21860 Eigenvalues --- 0.24927 0.25668 0.28370 0.30273 0.31761 Eigenvalues --- 0.32007 0.32073 0.32484 0.33900 0.34382 Eigenvalues --- 0.35211 0.35833 0.37079 0.37340 0.37733 Eigenvalues --- 0.38757 0.40651 0.40912 0.48462 0.57168 Eigenvalues --- 0.67335 1.18451 1.192691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D90 1 0.46006 0.43432 0.23485 0.23264 -0.17015 D108 D92 D39 D47 A59 1 -0.14663 0.14341 -0.12684 0.12355 0.12063 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05913 -0.09424 0.00090 -0.04115 2 R2 0.02216 -0.01578 0.00081 -0.00127 3 R3 0.00698 -0.01051 -0.00019 0.00444 4 R4 -0.25597 0.43432 -0.00034 0.00566 5 R5 0.05445 0.23264 0.00012 0.00943 6 R6 -0.02858 0.06934 0.00040 0.01005 7 R7 -0.00266 0.00322 -0.00012 0.01147 8 R8 0.03739 -0.09227 -0.00017 0.01264 9 R9 -0.00268 0.00257 0.00037 0.01539 10 R10 0.23532 0.05077 0.00013 0.01686 11 R11 0.01732 -0.01298 0.00055 0.02062 12 R12 0.00695 -0.00155 0.00013 0.02154 13 R13 -0.26716 0.46006 -0.00149 0.02417 14 R14 0.07486 0.23485 0.00014 0.02762 15 R15 0.00062 0.00685 -0.00005 0.02886 16 R16 -0.00165 0.00049 0.00009 0.02980 17 R17 -0.00282 0.00239 -0.00011 0.03206 18 R18 -0.00140 -0.00008 -0.00026 0.03230 19 R19 -0.00295 0.00348 -0.00017 0.03331 20 R20 0.00598 -0.00653 -0.00020 0.03400 21 R21 0.06417 -0.11742 0.00044 0.03478 22 R22 0.01341 -0.02137 -0.00061 0.03747 23 R23 0.00001 0.00420 0.00068 0.04330 24 R24 0.00043 -0.00026 -0.00040 0.04575 25 R25 -0.00045 0.00558 0.00032 0.04926 26 R26 0.00658 -0.00652 0.00172 0.05519 27 R27 0.00042 -0.00017 0.00083 0.06129 28 R28 0.01738 -0.01659 0.00080 0.06453 29 A1 -0.04641 0.02032 0.00034 0.06986 30 A2 -0.01200 0.02318 -0.00026 0.07108 31 A3 0.07037 -0.04704 0.00187 0.07234 32 A4 0.05996 -0.03020 -0.00176 0.08297 33 A5 -0.00359 0.00884 -0.00116 0.09827 34 A6 0.05398 -0.03717 0.00120 0.10020 35 A7 0.05439 -0.06780 -0.00011 0.10471 36 A8 0.03034 -0.04614 -0.00036 0.11887 37 A9 0.03532 -0.02284 -0.00040 0.13840 38 A10 -0.02801 0.01905 0.00098 0.14752 39 A11 -0.00137 0.01603 -0.00396 0.16696 40 A12 0.03240 -0.03343 0.00790 0.21860 41 A13 -0.00781 0.02414 0.00206 0.24927 42 A14 0.03464 -0.01881 -0.00267 0.25668 43 A15 -0.01985 -0.01633 -0.00190 0.28370 44 A16 -0.02352 -0.00119 -0.00013 0.30273 45 A17 0.07339 -0.03383 0.00006 0.31761 46 A18 -0.04237 0.02243 -0.00040 0.32007 47 A19 -0.01523 0.02204 0.00218 0.32073 48 A20 0.07151 -0.05542 0.00735 0.32484 49 A21 -0.00022 0.00616 0.00074 0.33900 50 A22 0.06578 -0.04922 0.00160 0.34382 51 A23 0.06377 -0.07797 -0.00098 0.35211 52 A24 0.02127 -0.03456 0.00008 0.35833 53 A25 0.02309 -0.00512 -0.00298 0.37079 54 A26 -0.01857 0.01333 -0.00110 0.37340 55 A27 0.00108 0.00062 0.00087 0.37733 56 A28 0.00492 -0.01476 -0.00156 0.38757 57 A29 0.00357 0.01048 -0.00100 0.40651 58 A30 0.00548 -0.01635 0.00056 0.40912 59 A31 0.00528 0.00517 -0.00536 0.48462 60 A32 -0.01312 0.01940 0.00408 0.57168 61 A33 -0.00199 0.00010 0.00296 0.67335 62 A34 0.00565 -0.01735 0.00006 1.18451 63 A35 0.00063 0.00788 -0.00137 1.19269 64 A36 0.00528 -0.01942 0.000001000.00000 65 A37 0.00505 0.00739 0.000001000.00000 66 A38 -0.00289 -0.04885 0.000001000.00000 67 A39 0.00705 -0.00832 0.000001000.00000 68 A40 0.15003 -0.07873 0.000001000.00000 69 A41 -0.00958 0.01602 0.000001000.00000 70 A42 -0.00485 0.02437 0.000001000.00000 71 A43 -0.07562 0.03549 0.000001000.00000 72 A44 0.00511 -0.01319 0.000001000.00000 73 A45 -0.00411 0.00606 0.000001000.00000 74 A46 -0.00095 0.00697 0.000001000.00000 75 A47 0.00971 -0.01153 0.000001000.00000 76 A48 0.00506 -0.01839 0.000001000.00000 77 A49 -0.00076 0.00630 0.000001000.00000 78 A50 -0.00429 0.01208 0.000001000.00000 79 A51 0.00036 -0.01054 0.000001000.00000 80 A52 -0.00590 -0.04831 0.000001000.00000 81 A53 0.16441 -0.09086 0.000001000.00000 82 A54 -0.01015 0.02544 0.000001000.00000 83 A55 -0.07520 0.01911 0.000001000.00000 84 A56 0.00519 0.02817 0.000001000.00000 85 A57 -0.14711 0.10948 0.000001000.00000 86 A58 -0.13239 0.08656 0.000001000.00000 87 A59 -0.16112 0.12063 0.000001000.00000 88 D1 -0.13960 0.09793 0.000001000.00000 89 D2 -0.16401 0.08928 0.000001000.00000 90 D3 0.03163 -0.04782 0.000001000.00000 91 D4 0.00723 -0.05647 0.000001000.00000 92 D5 -0.04542 0.03166 0.000001000.00000 93 D6 -0.06983 0.02301 0.000001000.00000 94 D7 -0.05238 0.00500 0.000001000.00000 95 D8 -0.07679 -0.00364 0.000001000.00000 96 D9 0.13045 -0.09426 0.000001000.00000 97 D10 0.11981 -0.06908 0.000001000.00000 98 D11 0.12793 -0.06995 0.000001000.00000 99 D12 -0.03461 0.04825 0.000001000.00000 100 D13 -0.04525 0.07344 0.000001000.00000 101 D14 -0.03713 0.07257 0.000001000.00000 102 D15 0.02912 -0.02290 0.000001000.00000 103 D16 0.01849 0.00228 0.000001000.00000 104 D17 0.02660 0.00141 0.000001000.00000 105 D18 0.04263 -0.01541 0.000001000.00000 106 D19 0.03200 0.00977 0.000001000.00000 107 D20 0.04011 0.00890 0.000001000.00000 108 D21 0.01653 0.00947 0.000001000.00000 109 D22 0.00705 0.00345 0.000001000.00000 110 D23 -0.01032 0.00683 0.000001000.00000 111 D24 -0.00482 0.01253 0.000001000.00000 112 D25 -0.01430 0.00651 0.000001000.00000 113 D26 -0.03168 0.00989 0.000001000.00000 114 D27 0.01238 0.00041 0.000001000.00000 115 D28 0.00290 -0.00561 0.000001000.00000 116 D29 -0.01447 -0.00223 0.000001000.00000 117 D30 -0.04002 0.02387 0.000001000.00000 118 D31 -0.03130 0.00090 0.000001000.00000 119 D32 -0.00247 -0.01407 0.000001000.00000 120 D33 0.00006 0.01274 0.000001000.00000 121 D34 -0.01879 -0.01387 0.000001000.00000 122 D35 0.06756 -0.07055 0.000001000.00000 123 D36 0.02118 0.02600 0.000001000.00000 124 D37 0.00233 -0.00062 0.000001000.00000 125 D38 0.08868 -0.05729 0.000001000.00000 126 D39 0.15117 -0.12684 0.000001000.00000 127 D40 -0.02807 0.03136 0.000001000.00000 128 D41 0.03841 -0.03999 0.000001000.00000 129 D42 0.17607 -0.10202 0.000001000.00000 130 D43 -0.00318 0.05618 0.000001000.00000 131 D44 0.06330 -0.01517 0.000001000.00000 132 D45 0.10288 -0.03174 0.000001000.00000 133 D46 0.15517 -0.06291 0.000001000.00000 134 D47 -0.14811 0.12355 0.000001000.00000 135 D48 -0.13984 0.09928 0.000001000.00000 136 D49 -0.14939 0.10102 0.000001000.00000 137 D50 0.02543 -0.03043 0.000001000.00000 138 D51 0.03369 -0.05470 0.000001000.00000 139 D52 0.02414 -0.05296 0.000001000.00000 140 D53 -0.03439 0.03402 0.000001000.00000 141 D54 -0.02612 0.00975 0.000001000.00000 142 D55 -0.03567 0.01149 0.000001000.00000 143 D56 -0.04604 0.02025 0.000001000.00000 144 D57 -0.03777 -0.00402 0.000001000.00000 145 D58 -0.04732 -0.00228 0.000001000.00000 146 D59 -0.01266 0.00218 0.000001000.00000 147 D60 -0.02580 0.00821 0.000001000.00000 148 D61 0.00477 0.01897 0.000001000.00000 149 D62 0.00766 -0.00317 0.000001000.00000 150 D63 -0.00548 0.00286 0.000001000.00000 151 D64 0.02509 0.01362 0.000001000.00000 152 D65 -0.01328 0.01101 0.000001000.00000 153 D66 -0.02642 0.01705 0.000001000.00000 154 D67 0.00415 0.02780 0.000001000.00000 155 D68 0.02632 0.02239 0.000001000.00000 156 D69 -0.00457 0.03567 0.000001000.00000 157 D70 0.01077 -0.01453 0.000001000.00000 158 D71 0.02279 -0.03547 0.000001000.00000 159 D72 0.01326 -0.03751 0.000001000.00000 160 D73 0.00122 0.00435 0.000001000.00000 161 D74 0.01324 -0.01659 0.000001000.00000 162 D75 0.00371 -0.01863 0.000001000.00000 163 D76 0.01273 0.00708 0.000001000.00000 164 D77 0.02475 -0.01387 0.000001000.00000 165 D78 0.01522 -0.01591 0.000001000.00000 166 D79 -0.00139 0.01536 0.000001000.00000 167 D80 -0.00733 0.03155 0.000001000.00000 168 D81 -0.00480 0.03918 0.000001000.00000 169 D82 -0.01074 0.05537 0.000001000.00000 170 D83 0.17268 -0.10072 0.000001000.00000 171 D84 0.16673 -0.08453 0.000001000.00000 172 D85 -0.00123 0.00169 0.000001000.00000 173 D86 0.00932 0.05018 0.000001000.00000 174 D87 0.18130 -0.11827 0.000001000.00000 175 D88 -0.00575 -0.05019 0.000001000.00000 176 D89 0.00480 -0.00170 0.000001000.00000 177 D90 0.17678 -0.17015 0.000001000.00000 178 D91 -0.16763 0.09491 0.000001000.00000 179 D92 -0.15708 0.14341 0.000001000.00000 180 D93 0.01490 -0.02505 0.000001000.00000 181 D94 -0.08435 0.09996 0.000001000.00000 182 D95 0.10189 -0.06056 0.000001000.00000 183 D96 0.00243 -0.06147 0.000001000.00000 184 D97 0.00708 -0.07420 0.000001000.00000 185 D98 0.00015 0.06088 0.000001000.00000 186 D99 -0.00612 0.06744 0.000001000.00000 187 D100 0.00155 -0.01276 0.000001000.00000 188 D101 -0.00316 -0.03656 0.000001000.00000 189 D102 -0.18862 0.11744 0.000001000.00000 190 D103 0.00956 -0.02113 0.000001000.00000 191 D104 0.00484 -0.04493 0.000001000.00000 192 D105 -0.18061 0.10907 0.000001000.00000 193 D106 -0.11494 0.03962 0.000001000.00000 194 D107 -0.10797 0.07888 0.000001000.00000 195 D108 0.08367 -0.14663 0.000001000.00000 196 D109 0.09064 -0.10738 0.000001000.00000 RFO step: Lambda0=1.987014417D-05 Lambda=-2.02061004D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.02929191 RMS(Int)= 0.00101813 Iteration 2 RMS(Cart)= 0.00083761 RMS(Int)= 0.00055066 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00055066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64196 -0.00432 0.00000 -0.01876 -0.01872 2.62324 R2 2.81602 -0.00080 0.00000 -0.00447 -0.00408 2.81194 R3 2.08089 0.00011 0.00000 -0.00002 -0.00002 2.08087 R4 4.08903 0.00089 0.00000 0.08472 0.08500 4.17403 R5 4.58804 0.00015 0.00000 0.00444 0.00482 4.59286 R6 2.64447 0.00179 0.00000 -0.00531 -0.00523 2.63923 R7 2.07750 -0.00026 0.00000 -0.00025 -0.00025 2.07724 R8 2.64006 -0.00505 0.00000 -0.01721 -0.01805 2.62201 R9 2.07764 -0.00005 0.00000 0.00114 0.00114 2.07878 R10 4.93518 -0.00032 0.00000 0.16091 0.16051 5.09570 R11 2.81261 0.00021 0.00000 0.00337 0.00317 2.81578 R12 2.08123 0.00014 0.00000 0.00272 0.00272 2.08395 R13 4.15490 0.00058 0.00000 -0.07813 -0.07713 4.07777 R14 4.62990 -0.00016 0.00000 0.10452 0.10310 4.73299 R15 2.87728 -0.00087 0.00000 -0.00456 -0.00433 2.87295 R16 2.12422 0.00012 0.00000 0.00069 0.00069 2.12491 R17 2.12857 -0.00001 0.00000 -0.00055 -0.00055 2.12802 R18 2.12226 0.00012 0.00000 -0.00026 -0.00026 2.12200 R19 2.12960 -0.00008 0.00000 0.00123 0.00123 2.13083 R20 2.81418 0.00189 0.00000 -0.00844 -0.00852 2.80566 R21 2.63268 0.00971 0.00000 0.06616 0.06617 2.69884 R22 2.07013 -0.00130 0.00000 -0.01040 -0.01046 2.05966 R23 2.66845 -0.00025 0.00000 -0.00416 -0.00453 2.66393 R24 2.30658 -0.00118 0.00000 -0.00005 -0.00005 2.30653 R25 2.66973 0.00036 0.00000 -0.00970 -0.00981 2.65992 R26 2.80472 0.00182 0.00000 0.01249 0.01274 2.81746 R27 2.30661 -0.00130 0.00000 -0.00014 -0.00014 2.30647 R28 2.07433 -0.00335 0.00000 -0.01721 -0.01558 2.05875 A1 2.07207 -0.00071 0.00000 0.00512 0.00472 2.07679 A2 2.10897 0.00078 0.00000 0.00668 0.00647 2.11544 A3 1.62664 0.00006 0.00000 -0.01212 -0.01207 1.61457 A4 1.48060 0.00044 0.00000 -0.01805 -0.01774 1.46286 A5 2.03081 -0.00015 0.00000 0.00302 0.00282 2.03363 A6 1.75334 0.00069 0.00000 -0.00615 -0.00589 1.74745 A7 2.20953 0.00035 0.00000 -0.00701 -0.00722 2.20231 A8 1.68821 -0.00051 0.00000 -0.01858 -0.01872 1.66949 A9 1.38419 -0.00024 0.00000 -0.00829 -0.00816 1.37603 A10 2.06103 0.00073 0.00000 -0.00136 -0.00183 2.05920 A11 2.10994 -0.00039 0.00000 0.00489 0.00485 2.11479 A12 2.10115 -0.00028 0.00000 0.00095 0.00099 2.10214 A13 2.06560 0.00051 0.00000 0.00097 0.00134 2.06694 A14 2.10121 -0.00020 0.00000 -0.00318 -0.00315 2.09806 A15 1.78220 0.00072 0.00000 0.00585 0.00553 1.78773 A16 2.10297 -0.00020 0.00000 0.00175 0.00129 2.10426 A17 1.59647 -0.00038 0.00000 0.00367 0.00446 1.60093 A18 2.09305 -0.00069 0.00000 0.00717 0.00701 2.10007 A19 2.10786 0.00067 0.00000 -0.00729 -0.00770 2.10016 A20 1.59711 0.00015 0.00000 0.02490 0.02476 1.62188 A21 2.02429 -0.00004 0.00000 -0.01150 -0.01147 2.01282 A22 1.73162 0.00084 0.00000 0.00484 0.00497 1.73659 A23 2.19351 0.00005 0.00000 -0.01132 -0.01271 2.18079 A24 1.70491 -0.00079 0.00000 0.00235 0.00215 1.70706 A25 1.44377 -0.00030 0.00000 0.00631 0.00707 1.45084 A26 1.98457 0.00021 0.00000 -0.00656 -0.00712 1.97745 A27 1.92497 -0.00019 0.00000 0.00150 0.00168 1.92665 A28 1.87371 0.00009 0.00000 0.00565 0.00581 1.87953 A29 1.92069 0.00036 0.00000 0.00173 0.00182 1.92251 A30 1.90352 -0.00058 0.00000 0.00264 0.00292 1.90644 A31 1.85086 0.00008 0.00000 -0.00477 -0.00487 1.84599 A32 1.98282 0.00033 0.00000 -0.00240 -0.00242 1.98039 A33 1.92796 -0.00018 0.00000 0.00271 0.00271 1.93067 A34 1.86481 -0.00002 0.00000 -0.00406 -0.00407 1.86073 A35 1.92567 0.00024 0.00000 0.00593 0.00588 1.93155 A36 1.89809 -0.00047 0.00000 -0.00333 -0.00329 1.89480 A37 1.85912 0.00007 0.00000 0.00087 0.00087 1.85999 A38 1.75205 0.00084 0.00000 0.00569 0.00574 1.75779 A39 1.88934 -0.00118 0.00000 -0.01582 -0.01631 1.87303 A40 1.57343 -0.00003 0.00000 -0.03602 -0.03581 1.53762 A41 1.86686 -0.00101 0.00000 -0.00107 -0.00103 1.86582 A42 2.09265 0.00094 0.00000 0.03285 0.03278 2.12542 A43 2.18835 0.00037 0.00000 -0.00315 -0.00454 2.18381 A44 1.89809 0.00052 0.00000 0.00812 0.00777 1.90587 A45 2.35663 0.00010 0.00000 -0.00021 -0.00010 2.35654 A46 2.02839 -0.00063 0.00000 -0.00809 -0.00799 2.02040 A47 1.88380 0.00156 0.00000 0.00232 0.00167 1.88546 A48 1.89201 0.00101 0.00000 0.01634 0.01642 1.90844 A49 2.02979 -0.00083 0.00000 -0.00535 -0.00548 2.02431 A50 2.36138 -0.00018 0.00000 -0.01102 -0.01114 2.35023 A51 1.86883 -0.00134 0.00000 -0.00748 -0.00758 1.86125 A52 1.70862 0.00114 0.00000 0.00523 0.00437 1.71299 A53 1.56325 0.00043 0.00000 0.09775 0.09907 1.66232 A54 1.88343 -0.00209 0.00000 -0.02698 -0.02740 1.85603 A55 2.20092 0.00047 0.00000 -0.02091 -0.02321 2.17771 A56 2.09967 0.00164 0.00000 0.00010 -0.00354 2.09612 A57 1.10006 0.00036 0.00000 0.03900 0.03916 1.13922 A58 1.38171 -0.00044 0.00000 -0.08115 -0.08156 1.30015 A59 1.11380 0.00036 0.00000 -0.08265 -0.08252 1.03128 D1 -0.60695 0.00029 0.00000 0.01684 0.01701 -0.58994 D2 2.69342 -0.00013 0.00000 -0.01503 -0.01490 2.67852 D3 2.94575 0.00055 0.00000 -0.02453 -0.02444 2.92131 D4 -0.03707 0.00013 0.00000 -0.05640 -0.05634 -0.09341 D5 1.20411 0.00098 0.00000 0.00371 0.00408 1.20818 D6 -1.77871 0.00056 0.00000 -0.02816 -0.02783 -1.80654 D7 1.64932 0.00075 0.00000 -0.00123 -0.00118 1.64813 D8 -1.33350 0.00033 0.00000 -0.03310 -0.03309 -1.36659 D9 0.64673 -0.00068 0.00000 0.02203 0.02216 0.66889 D10 2.82140 -0.00026 0.00000 0.03023 0.03028 2.85168 D11 -1.44640 -0.00028 0.00000 0.03038 0.03043 -1.41597 D12 -2.88784 -0.00071 0.00000 0.06240 0.06252 -2.82532 D13 -0.71317 -0.00028 0.00000 0.07060 0.07064 -0.64253 D14 1.30222 -0.00030 0.00000 0.07075 0.07079 1.37301 D15 -1.09071 -0.00096 0.00000 0.03844 0.03850 -1.05221 D16 1.08396 -0.00053 0.00000 0.04664 0.04662 1.13058 D17 3.09935 -0.00055 0.00000 0.04679 0.04677 -3.13707 D18 -1.20679 -0.00094 0.00000 0.04936 0.04941 -1.15738 D19 0.96788 -0.00052 0.00000 0.05755 0.05753 1.02541 D20 2.98327 -0.00054 0.00000 0.05770 0.05768 3.04095 D21 -2.92530 0.00172 0.00000 0.00789 0.00815 -2.91715 D22 -0.97252 0.00058 0.00000 0.00393 0.00406 -0.96846 D23 1.25507 0.00066 0.00000 -0.01863 -0.01841 1.23666 D24 -0.83120 0.00111 0.00000 0.00914 0.00918 -0.82202 D25 1.12158 -0.00003 0.00000 0.00518 0.00509 1.12666 D26 -2.93401 0.00006 0.00000 -0.01738 -0.01739 -2.95140 D27 1.23611 0.00098 0.00000 0.00576 0.00585 1.24196 D28 -3.09430 -0.00016 0.00000 0.00180 0.00176 -3.09254 D29 -0.86670 -0.00007 0.00000 -0.02076 -0.02072 -0.88742 D30 -1.87873 0.00054 0.00000 -0.01187 -0.01182 -1.89055 D31 0.25519 0.00011 0.00000 -0.02259 -0.02253 0.23267 D32 2.26224 -0.00020 0.00000 -0.02584 -0.02584 2.23640 D33 -0.02167 0.00015 0.00000 -0.03086 -0.03110 -0.05278 D34 -2.98891 -0.00059 0.00000 -0.02808 -0.02798 -3.01689 D35 -1.26117 -0.00065 0.00000 -0.02100 -0.02016 -1.28132 D36 2.96197 0.00055 0.00000 0.00122 0.00093 2.96290 D37 -0.00526 -0.00018 0.00000 0.00400 0.00405 -0.00121 D38 1.72248 -0.00024 0.00000 0.01109 0.01187 1.73436 D39 0.58936 -0.00053 0.00000 0.00645 0.00672 0.59608 D40 -2.92577 -0.00075 0.00000 -0.03194 -0.03156 -2.95733 D41 -1.18277 -0.00149 0.00000 -0.01498 -0.01514 -1.19792 D42 -2.72677 0.00021 0.00000 0.00315 0.00313 -2.72364 D43 0.04128 -0.00001 0.00000 -0.03524 -0.03515 0.00613 D44 1.78428 -0.00076 0.00000 -0.01827 -0.01873 1.76555 D45 1.02667 -0.00034 0.00000 0.04049 0.04005 1.06672 D46 -3.13525 -0.00053 0.00000 0.03913 0.03892 -3.09633 D47 -0.49912 0.00036 0.00000 0.03335 0.03331 -0.46581 D48 -2.66617 -0.00012 0.00000 0.03477 0.03488 -2.63128 D49 1.60800 -0.00017 0.00000 0.03652 0.03655 1.64455 D50 2.99875 0.00042 0.00000 0.06934 0.06923 3.06798 D51 0.83171 -0.00007 0.00000 0.07076 0.07081 0.90251 D52 -1.17731 -0.00011 0.00000 0.07250 0.07248 -1.10484 D53 1.19613 0.00089 0.00000 0.06727 0.06737 1.26350 D54 -0.97092 0.00040 0.00000 0.06869 0.06895 -0.90197 D55 -2.97994 0.00035 0.00000 0.07044 0.07062 -2.90932 D56 1.25058 0.00083 0.00000 0.07708 0.07655 1.32713 D57 -0.91646 0.00034 0.00000 0.07850 0.07813 -0.83834 D58 -2.92548 0.00030 0.00000 0.08025 0.07980 -2.84569 D59 1.09738 -0.00025 0.00000 0.00474 0.00559 1.10297 D60 3.04443 -0.00243 0.00000 -0.02442 -0.02432 3.02012 D61 -1.13468 -0.00062 0.00000 -0.00862 -0.00854 -1.14322 D62 -1.00837 0.00032 0.00000 -0.00828 -0.00765 -1.01602 D63 0.93868 -0.00186 0.00000 -0.03744 -0.03755 0.90112 D64 3.04275 -0.00005 0.00000 -0.02164 -0.02178 3.02097 D65 -3.06817 0.00036 0.00000 0.00193 0.00255 -3.06562 D66 -1.12113 -0.00182 0.00000 -0.02723 -0.02735 -1.14848 D67 0.98295 0.00000 0.00000 -0.01143 -0.01158 0.97137 D68 -0.12021 -0.00005 0.00000 -0.02528 -0.02510 -0.14530 D69 -2.16004 0.00021 0.00000 -0.01308 -0.01325 -2.17329 D70 -0.09981 0.00012 0.00000 -0.04262 -0.04262 -0.14243 D71 -2.27572 -0.00008 0.00000 -0.04908 -0.04903 -2.32475 D72 1.97433 -0.00003 0.00000 -0.05153 -0.05148 1.92286 D73 2.06954 0.00030 0.00000 -0.04415 -0.04425 2.02529 D74 -0.10636 0.00011 0.00000 -0.05061 -0.05066 -0.15703 D75 -2.13950 0.00015 0.00000 -0.05306 -0.05311 -2.19260 D76 -2.19012 0.00027 0.00000 -0.04741 -0.04742 -2.23753 D77 1.91716 0.00008 0.00000 -0.05386 -0.05383 1.86333 D78 -0.11597 0.00013 0.00000 -0.05631 -0.05627 -0.17224 D79 2.00331 -0.00138 0.00000 0.01425 0.01333 2.01664 D80 -1.12533 -0.00124 0.00000 0.03264 0.03240 -1.09293 D81 0.03320 -0.00011 0.00000 0.02961 0.02920 0.06240 D82 -3.09543 0.00004 0.00000 0.04800 0.04827 -3.04717 D83 -2.60040 -0.00068 0.00000 -0.01672 -0.01778 -2.61818 D84 0.55415 -0.00053 0.00000 0.00168 0.00129 0.55544 D85 -0.07377 0.00004 0.00000 -0.00722 -0.00757 -0.08134 D86 -1.89759 0.00015 0.00000 0.00079 0.00125 -1.89634 D87 1.71296 -0.00026 0.00000 0.10633 0.10610 1.81906 D88 1.80071 0.00005 0.00000 -0.00793 -0.00837 1.79234 D89 -0.02312 0.00016 0.00000 0.00009 0.00045 -0.02266 D90 -2.69575 -0.00024 0.00000 0.10563 0.10531 -2.59044 D91 -1.88447 0.00084 0.00000 0.05512 0.05457 -1.82990 D92 2.57489 0.00095 0.00000 0.06314 0.06339 2.63828 D93 -0.09774 0.00055 0.00000 0.16868 0.16824 0.07050 D94 -1.78181 -0.00108 0.00000 0.01046 0.01145 -1.77036 D95 1.96709 -0.00140 0.00000 -0.04869 -0.04856 1.91854 D96 -0.02960 -0.00003 0.00000 -0.04806 -0.04805 -0.07765 D97 3.10179 -0.00014 0.00000 -0.06251 -0.06297 3.03881 D98 0.01532 0.00009 0.00000 0.04753 0.04799 0.06331 D99 -3.12472 0.00019 0.00000 0.06447 0.06476 -3.05997 D100 -1.92953 0.00142 0.00000 -0.01606 -0.01597 -1.94550 D101 0.00567 -0.00015 0.00000 -0.02942 -0.02977 -0.02410 D102 2.71057 -0.00006 0.00000 -0.13379 -0.13453 2.57603 D103 1.21009 0.00129 0.00000 -0.03763 -0.03714 1.17295 D104 -3.13790 -0.00028 0.00000 -0.05100 -0.05094 3.09435 D105 -0.43300 -0.00020 0.00000 -0.15537 -0.15570 -0.58870 D106 -1.42075 0.00040 0.00000 -0.07239 -0.07003 -1.49078 D107 -1.93686 0.00124 0.00000 -0.06091 -0.06060 -1.99747 D108 2.24226 0.00088 0.00000 0.05231 0.05468 2.29694 D109 1.72614 0.00172 0.00000 0.06379 0.06411 1.79025 Item Value Threshold Converged? Maximum Force 0.009711 0.000450 NO RMS Force 0.001125 0.000300 NO Maximum Displacement 0.141247 0.001800 NO RMS Displacement 0.029319 0.001200 NO Predicted change in Energy=-1.226111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426535 1.378159 0.140769 2 6 0 -2.336336 0.698071 -0.657184 3 6 0 -2.327335 -0.697961 -0.617642 4 6 0 -1.371669 -1.330432 0.164575 5 6 0 -0.916546 -0.713185 1.442117 6 6 0 -1.051817 0.800978 1.460100 7 1 0 -1.242246 2.455273 0.005136 8 1 0 -2.961613 1.230551 -1.387801 9 1 0 -2.948268 -1.275553 -1.318299 10 1 0 -1.220924 -2.420110 0.087151 11 1 0 0.145059 -1.009939 1.664213 12 1 0 -1.536990 -1.150902 2.273714 13 1 0 -0.112347 1.278272 1.848076 14 1 0 -1.874560 1.079375 2.179155 15 6 0 0.289953 0.708568 -1.077475 16 6 0 1.420234 1.078573 -0.188725 17 8 0 2.090679 -0.092055 0.220374 18 6 0 1.380549 -1.198814 -0.281665 19 6 0 0.247739 -0.718231 -1.123489 20 1 0 -0.059188 1.372079 -1.868547 21 8 0 1.855163 2.124959 0.264801 22 8 0 1.787908 -2.296562 0.062864 23 1 0 -0.081396 -1.302756 -1.981913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388159 0.000000 3 C 2.386818 1.396621 0.000000 4 C 2.709251 2.391797 1.387508 0.000000 5 C 2.515415 2.900778 2.496630 1.490048 0.000000 6 C 1.488014 2.478603 2.861953 2.514677 1.520300 7 H 1.101151 2.173352 3.392367 3.791270 3.494298 8 H 2.171354 1.099230 2.171316 3.390637 3.996103 9 H 3.389209 2.169499 1.100041 2.165084 3.473333 10 H 3.804208 3.394294 2.164873 1.102778 2.200493 11 H 3.239414 3.803092 3.378894 2.156872 1.124454 12 H 3.310257 3.556377 3.031458 2.123212 1.126099 13 H 2.156841 3.399866 3.858941 3.350433 2.185736 14 H 2.108321 2.898870 3.344548 3.180974 2.162010 15 C 2.208801 2.659727 3.006654 2.908814 3.134544 16 C 2.881391 3.804741 4.169450 3.704436 3.366093 17 O 3.812959 4.581797 4.537426 3.677573 3.304823 18 C 3.833922 4.189800 3.756612 2.791265 2.912714 19 C 2.965872 2.983420 2.624366 2.157865 2.817431 20 H 2.430437 2.665913 3.315768 3.627637 4.005481 21 O 3.367883 4.522691 5.122585 4.728871 4.138056 22 O 4.882856 5.147396 4.466971 3.305553 3.423958 23 H 3.674572 3.292866 2.696526 2.504592 3.573380 6 7 8 9 10 6 C 0.000000 7 H 2.211306 0.000000 8 H 3.455777 2.529118 0.000000 9 H 3.953228 4.310574 2.507103 0.000000 10 H 3.505567 4.876119 4.304974 2.503800 0.000000 11 H 2.180275 4.084709 4.897550 4.305182 2.518257 12 H 2.169608 4.270576 4.594296 3.861320 2.547910 13 H 1.122915 2.461388 4.311785 4.958870 4.243563 14 H 1.127586 2.649392 3.731985 4.350944 4.129179 15 C 2.871964 2.563329 3.307786 3.805365 3.664387 16 C 2.984413 3.003612 4.545488 5.089366 4.392335 17 O 3.494239 4.200428 5.464537 5.399922 4.050223 18 C 3.598516 4.507067 5.097030 4.451870 2.897456 19 C 3.266769 3.683066 3.763981 3.250080 2.553236 20 H 3.520136 2.466500 2.945372 3.957210 4.422113 21 O 3.410601 3.125776 5.170337 6.094476 5.491041 22 O 4.428438 5.636053 6.091215 5.037998 3.011465 23 H 4.149080 4.406667 3.881528 2.942801 2.613050 11 12 13 14 15 11 H 0.000000 12 H 1.794617 0.000000 13 H 2.309973 2.848098 0.000000 14 H 2.951146 2.257660 1.804042 0.000000 15 C 3.238999 4.245682 3.007533 3.927882 0.000000 16 C 3.069419 4.447397 2.556803 4.057404 1.484694 17 O 2.590871 4.300853 3.062765 4.575171 2.359666 18 C 2.312692 3.878696 3.591725 4.673490 2.336840 19 C 2.804803 3.861793 3.598039 4.317754 1.428165 20 H 4.265690 5.070271 3.718186 4.445800 1.089926 21 O 3.835413 5.125787 2.663594 4.320744 2.501550 22 O 2.630335 4.153954 4.424634 5.411959 3.546132 23 H 3.664868 4.500241 4.618601 5.119030 2.236366 16 17 18 19 20 16 C 0.000000 17 O 1.409690 0.000000 18 C 2.279628 1.407567 0.000000 19 C 2.340306 2.365268 1.490935 0.000000 20 H 2.257572 3.336046 3.346718 2.240248 0.000000 21 O 1.220563 2.229931 3.401669 3.548928 2.963569 22 O 3.404411 2.230770 1.220530 2.504133 4.538836 23 H 3.337834 3.321713 2.244756 1.089445 2.677328 21 22 23 21 O 0.000000 22 O 4.426641 0.000000 23 H 4.532904 2.943308 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 -1.498980 1.295181 0.044073 2 6 0 -2.353370 0.503886 -0.711477 3 6 0 -2.241409 -0.882902 -0.589687 4 6 0 -1.244276 -1.395825 0.227511 5 6 0 -0.840291 -0.672467 1.465975 6 6 0 -1.087095 0.825976 1.394770 7 1 0 -1.394300 2.373112 -0.155027 8 1 0 -3.013807 0.944732 -1.471599 9 1 0 -2.815620 -1.545074 -1.254443 10 1 0 -1.013194 -2.474039 0.214330 11 1 0 0.239581 -0.876325 1.704124 12 1 0 -1.429504 -1.105129 2.322556 13 1 0 -0.186758 1.393437 1.752986 14 1 0 -1.930570 1.084637 2.096977 15 6 0 0.266369 0.683762 -1.134278 16 6 0 1.363234 1.188010 -0.270023 17 8 0 2.116934 0.096281 0.206728 18 6 0 1.492189 -1.087588 -0.228461 19 6 0 0.329816 -0.742480 -1.096030 20 1 0 -0.128163 1.271908 -1.962751 21 8 0 1.718155 2.288573 0.120573 22 8 0 1.978358 -2.130017 0.179796 23 1 0 0.047647 -1.399269 -1.918161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225094 0.8818816 0.6772538 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6269060078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.001173 -0.001720 -0.009041 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.483810272779E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9990 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 0.006109559 0.001754786 -0.000190673 2 6 -0.005057105 0.000230285 -0.001044494 3 6 -0.004675015 0.001051940 -0.005951389 4 6 0.005648940 -0.005299173 0.002869821 5 6 0.000130914 -0.000274602 0.001082336 6 6 -0.000583274 0.001122457 0.001529937 7 1 -0.001161524 0.000536891 0.000801851 8 1 0.000882528 0.000008773 -0.001018686 9 1 -0.000140189 0.000070270 -0.000245662 10 1 0.000492333 -0.000316636 -0.000411836 11 1 -0.000595551 0.000040007 0.000951918 12 1 -0.000498462 0.000269694 -0.000289912 13 1 0.000816628 -0.000744448 -0.000951808 14 1 0.000709281 0.000824435 0.000495367 15 6 -0.002529128 -0.018810251 0.000556153 16 6 -0.002394141 0.000186709 0.000073684 17 8 -0.001302345 -0.000138486 0.002030686 18 6 -0.000790463 -0.000434717 -0.002088585 19 6 0.006512390 0.020491872 0.003148198 20 1 0.000293647 0.001323770 0.000123114 21 8 0.001122230 0.001151566 -0.001268902 22 8 0.001083622 -0.000997218 -0.001147357 23 1 -0.004074876 -0.002047924 0.000946238 ------------------------------------------------------------------- Cartesian Forces: Max 0.020491872 RMS 0.003973969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011856929 RMS 0.001303348 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 --- -0.04121 0.00170 0.00563 0.00597 0.00944 Eigenvalues --- 0.01010 0.01145 0.01274 0.01545 0.01694 Eigenvalues --- 0.02057 0.02155 0.02402 0.02779 0.02888 Eigenvalues --- 0.02986 0.03208 0.03231 0.03331 0.03403 Eigenvalues --- 0.03482 0.03745 0.04333 0.04582 0.04990 Eigenvalues --- 0.05555 0.06142 0.06466 0.06987 0.07110 Eigenvalues --- 0.07263 0.08388 0.09853 0.10047 0.10552 Eigenvalues --- 0.11905 0.13810 0.14757 0.16780 0.22384 Eigenvalues --- 0.24968 0.25878 0.28403 0.30239 0.31789 Eigenvalues --- 0.32007 0.32096 0.32971 0.33895 0.34401 Eigenvalues --- 0.35225 0.35841 0.37127 0.37348 0.37729 Eigenvalues --- 0.38742 0.40708 0.40895 0.48723 0.57338 Eigenvalues --- 0.67352 1.18448 1.192721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D90 1 0.46117 0.43047 0.23467 0.23290 -0.17164 D108 D92 D39 D47 A59 1 -0.14892 0.14129 -0.12701 0.12275 0.12082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06353 -0.09418 -0.00004 -0.04121 2 R2 0.02194 -0.01434 0.00153 0.00170 3 R3 0.00733 -0.01047 -0.00046 0.00563 4 R4 -0.27793 0.43047 0.00240 0.00597 5 R5 0.04270 0.23290 -0.00017 0.00944 6 R6 -0.02719 0.06833 -0.00034 0.01010 7 R7 -0.00275 0.00322 -0.00008 0.01145 8 R8 0.04138 -0.09370 -0.00080 0.01274 9 R9 -0.00296 0.00259 0.00073 0.01545 10 R10 0.20614 0.04819 -0.00072 0.01694 11 R11 0.01954 -0.01502 0.00034 0.02057 12 R12 0.00690 -0.00161 0.00066 0.02155 13 R13 -0.26894 0.46117 -0.00134 0.02402 14 R14 0.04374 0.23467 -0.00092 0.02779 15 R15 0.00145 0.00606 0.00009 0.02888 16 R16 -0.00181 0.00052 0.00079 0.02986 17 R17 -0.00289 0.00244 -0.00016 0.03208 18 R18 -0.00140 -0.00006 0.00012 0.03231 19 R19 -0.00329 0.00348 0.00001 0.03331 20 R20 0.00706 -0.00557 0.00010 0.03403 21 R21 0.05555 -0.11467 -0.00010 0.03482 22 R22 0.01349 -0.02080 -0.00106 0.03745 23 R23 0.00030 0.00459 -0.00089 0.04333 24 R24 0.00039 -0.00029 0.00013 0.04582 25 R25 0.00148 0.00530 -0.00142 0.04990 26 R26 0.00596 -0.00757 -0.00143 0.05555 27 R27 0.00040 -0.00020 -0.00092 0.06142 28 R28 0.02369 -0.02146 -0.00018 0.06466 29 A1 -0.04719 0.02003 -0.00012 0.06987 30 A2 -0.01013 0.02040 0.00030 0.07110 31 A3 0.07284 -0.04663 -0.00098 0.07263 32 A4 0.06154 -0.02932 0.00283 0.08388 33 A5 -0.00174 0.00627 0.00156 0.09853 34 A6 0.05507 -0.03754 -0.00019 0.10047 35 A7 0.05926 -0.06935 0.00044 0.10552 36 A8 0.03599 -0.04510 0.00040 0.11905 37 A9 0.03776 -0.02183 -0.00030 0.13810 38 A10 -0.02826 0.01882 0.00009 0.14757 39 A11 -0.00262 0.01612 0.00262 0.16780 40 A12 0.03308 -0.03366 -0.00834 0.22384 41 A13 -0.00644 0.02329 -0.00147 0.24968 42 A14 0.03514 -0.01784 0.00243 0.25878 43 A15 -0.02167 -0.01373 -0.00128 0.28403 44 A16 -0.02492 -0.00121 0.00148 0.30239 45 A17 0.07950 -0.03594 -0.00013 0.31789 46 A18 -0.04645 0.02452 0.00010 0.32007 47 A19 -0.01686 0.02396 -0.00127 0.32096 48 A20 0.06826 -0.05513 -0.00917 0.32971 49 A21 -0.00048 0.00741 -0.00124 0.33895 50 A22 0.06645 -0.05027 -0.00197 0.34401 51 A23 0.06225 -0.07357 0.00144 0.35225 52 A24 0.02489 -0.03473 0.00057 0.35841 53 A25 0.02789 -0.00833 0.00281 0.37127 54 A26 -0.01458 0.01058 0.00152 0.37348 55 A27 -0.00105 0.00212 -0.00080 0.37729 56 A28 0.00392 -0.01478 -0.00079 0.38742 57 A29 0.00218 0.01141 0.00354 0.40708 58 A30 0.00430 -0.01551 -0.00095 0.40895 59 A31 0.00684 0.00483 0.00730 0.48723 60 A32 -0.01366 0.02014 -0.00595 0.57338 61 A33 -0.00210 -0.00090 -0.00204 0.67352 62 A34 0.00634 -0.01687 -0.00001 1.18448 63 A35 -0.00022 0.00781 0.00066 1.19272 64 A36 0.00626 -0.01986 0.000001000.00000 65 A37 0.00504 0.00746 0.000001000.00000 66 A38 -0.00055 -0.04782 0.000001000.00000 67 A39 0.00880 -0.00786 0.000001000.00000 68 A40 0.15261 -0.07655 0.000001000.00000 69 A41 -0.00751 0.01316 0.000001000.00000 70 A42 -0.00761 0.02257 0.000001000.00000 71 A43 -0.07000 0.03124 0.000001000.00000 72 A44 0.00300 -0.01264 0.000001000.00000 73 A45 -0.00373 0.00567 0.000001000.00000 74 A46 0.00092 0.00659 0.000001000.00000 75 A47 0.00998 -0.01211 0.000001000.00000 76 A48 0.00343 -0.02011 0.000001000.00000 77 A49 0.00001 0.00696 0.000001000.00000 78 A50 -0.00324 0.01302 0.000001000.00000 79 A51 0.00313 -0.01003 0.000001000.00000 80 A52 -0.00424 -0.04824 0.000001000.00000 81 A53 0.15511 -0.09622 0.000001000.00000 82 A54 -0.00809 0.02669 0.000001000.00000 83 A55 -0.08024 0.02648 0.000001000.00000 84 A56 -0.00765 0.03984 0.000001000.00000 85 A57 -0.15377 0.10831 0.000001000.00000 86 A58 -0.12269 0.08747 0.000001000.00000 87 A59 -0.14936 0.12082 0.000001000.00000 88 D1 -0.14488 0.09849 0.000001000.00000 89 D2 -0.16697 0.08954 0.000001000.00000 90 D3 0.03884 -0.04765 0.000001000.00000 91 D4 0.01675 -0.05661 0.000001000.00000 92 D5 -0.04721 0.03156 0.000001000.00000 93 D6 -0.06930 0.02261 0.000001000.00000 94 D7 -0.05080 0.00435 0.000001000.00000 95 D8 -0.07289 -0.00461 0.000001000.00000 96 D9 0.12867 -0.09513 0.000001000.00000 97 D10 0.11627 -0.07006 0.000001000.00000 98 D11 0.12471 -0.07112 0.000001000.00000 99 D12 -0.04776 0.04706 0.000001000.00000 100 D13 -0.06016 0.07214 0.000001000.00000 101 D14 -0.05171 0.07107 0.000001000.00000 102 D15 0.02332 -0.02366 0.000001000.00000 103 D16 0.01092 0.00141 0.000001000.00000 104 D17 0.01936 0.00035 0.000001000.00000 105 D18 0.03635 -0.01754 0.000001000.00000 106 D19 0.02395 0.00753 0.000001000.00000 107 D20 0.03239 0.00647 0.000001000.00000 108 D21 0.01367 0.01055 0.000001000.00000 109 D22 0.00809 0.00278 0.000001000.00000 110 D23 -0.00940 0.00679 0.000001000.00000 111 D24 -0.00947 0.01455 0.000001000.00000 112 D25 -0.01505 0.00678 0.000001000.00000 113 D26 -0.03254 0.01079 0.000001000.00000 114 D27 0.00941 0.00169 0.000001000.00000 115 D28 0.00383 -0.00608 0.000001000.00000 116 D29 -0.01366 -0.00207 0.000001000.00000 117 D30 -0.03963 0.02288 0.000001000.00000 118 D31 -0.03211 0.00285 0.000001000.00000 119 D32 -0.00015 -0.01332 0.000001000.00000 120 D33 0.00484 0.01263 0.000001000.00000 121 D34 -0.01636 -0.01412 0.000001000.00000 122 D35 0.07676 -0.07159 0.000001000.00000 123 D36 0.02410 0.02526 0.000001000.00000 124 D37 0.00290 -0.00150 0.000001000.00000 125 D38 0.09602 -0.05897 0.000001000.00000 126 D39 0.15304 -0.12701 0.000001000.00000 127 D40 -0.02574 0.03123 0.000001000.00000 128 D41 0.04195 -0.03886 0.000001000.00000 129 D42 0.18066 -0.10189 0.000001000.00000 130 D43 0.00188 0.05635 0.000001000.00000 131 D44 0.06957 -0.01374 0.000001000.00000 132 D45 0.09698 -0.03522 0.000001000.00000 133 D46 0.15178 -0.06602 0.000001000.00000 134 D47 -0.15604 0.12275 0.000001000.00000 135 D48 -0.14732 0.09826 0.000001000.00000 136 D49 -0.15710 0.09966 0.000001000.00000 137 D50 0.01725 -0.03144 0.000001000.00000 138 D51 0.02597 -0.05593 0.000001000.00000 139 D52 0.01619 -0.05453 0.000001000.00000 140 D53 -0.04603 0.03258 0.000001000.00000 141 D54 -0.03731 0.00809 0.000001000.00000 142 D55 -0.04708 0.00949 0.000001000.00000 143 D56 -0.05765 0.01818 0.000001000.00000 144 D57 -0.04893 -0.00631 0.000001000.00000 145 D58 -0.05871 -0.00491 0.000001000.00000 146 D59 -0.01206 0.00116 0.000001000.00000 147 D60 -0.02151 0.00943 0.000001000.00000 148 D61 0.00453 0.01946 0.000001000.00000 149 D62 0.00935 -0.00334 0.000001000.00000 150 D63 -0.00010 0.00493 0.000001000.00000 151 D64 0.02593 0.01495 0.000001000.00000 152 D65 -0.01265 0.01009 0.000001000.00000 153 D66 -0.02211 0.01836 0.000001000.00000 154 D67 0.00393 0.02839 0.000001000.00000 155 D68 0.02657 0.02435 0.000001000.00000 156 D69 -0.00594 0.03658 0.000001000.00000 157 D70 0.01930 -0.01490 0.000001000.00000 158 D71 0.03272 -0.03531 0.000001000.00000 159 D72 0.02305 -0.03701 0.000001000.00000 160 D73 0.00887 0.00447 0.000001000.00000 161 D74 0.02229 -0.01594 0.000001000.00000 162 D75 0.01262 -0.01764 0.000001000.00000 163 D76 0.02082 0.00781 0.000001000.00000 164 D77 0.03423 -0.01260 0.000001000.00000 165 D78 0.02457 -0.01431 0.000001000.00000 166 D79 -0.00280 0.01538 0.000001000.00000 167 D80 -0.01110 0.03158 0.000001000.00000 168 D81 -0.00976 0.03902 0.000001000.00000 169 D82 -0.01806 0.05522 0.000001000.00000 170 D83 0.17820 -0.10154 0.000001000.00000 171 D84 0.16990 -0.08534 0.000001000.00000 172 D85 -0.00122 0.00239 0.000001000.00000 173 D86 0.00539 0.04953 0.000001000.00000 174 D87 0.16442 -0.12002 0.000001000.00000 175 D88 -0.00135 -0.04923 0.000001000.00000 176 D89 0.00526 -0.00209 0.000001000.00000 177 D90 0.16429 -0.17164 0.000001000.00000 178 D91 -0.17545 0.09416 0.000001000.00000 179 D92 -0.16884 0.14129 0.000001000.00000 180 D93 -0.00981 -0.02826 0.000001000.00000 181 D94 -0.09409 0.10223 0.000001000.00000 182 D95 0.10790 -0.05926 0.000001000.00000 183 D96 0.00959 -0.06060 0.000001000.00000 184 D97 0.01600 -0.07324 0.000001000.00000 185 D98 -0.00651 0.05973 0.000001000.00000 186 D99 -0.01573 0.06541 0.000001000.00000 187 D100 0.00121 -0.01435 0.000001000.00000 188 D101 0.00092 -0.03579 0.000001000.00000 189 D102 -0.17789 0.11915 0.000001000.00000 190 D103 0.01292 -0.02175 0.000001000.00000 191 D104 0.01264 -0.04319 0.000001000.00000 192 D105 -0.16617 0.11175 0.000001000.00000 193 D106 -0.09327 0.03738 0.000001000.00000 194 D107 -0.09538 0.07929 0.000001000.00000 195 D108 0.09071 -0.14892 0.000001000.00000 196 D109 0.08859 -0.10701 0.000001000.00000 RFO step: Lambda0=3.442482875D-08 Lambda=-2.65838990D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02517585 RMS(Int)= 0.00058396 Iteration 2 RMS(Cart)= 0.00057841 RMS(Int)= 0.00027236 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00027235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62324 0.00402 0.00000 0.01108 0.01110 2.63434 R2 2.81194 0.00133 0.00000 0.00205 0.00224 2.81418 R3 2.08087 0.00023 0.00000 0.00084 0.00084 2.08172 R4 4.17403 -0.00012 0.00000 -0.07186 -0.07164 4.10239 R5 4.59286 -0.00083 0.00000 -0.02161 -0.02150 4.57136 R6 2.63923 -0.00063 0.00000 0.00061 0.00060 2.63983 R7 2.07724 0.00018 0.00000 0.00026 0.00026 2.07750 R8 2.62201 0.00641 0.00000 0.01145 0.01094 2.63295 R9 2.07878 0.00020 0.00000 -0.00051 -0.00051 2.07827 R10 5.09570 -0.00044 0.00000 -0.11978 -0.11980 4.97590 R11 2.81578 0.00163 0.00000 -0.00062 -0.00071 2.81507 R12 2.08395 0.00041 0.00000 -0.00108 -0.00108 2.08287 R13 4.07777 0.00035 0.00000 0.05236 0.05266 4.13043 R14 4.73299 -0.00044 0.00000 -0.08167 -0.08231 4.65068 R15 2.87295 0.00117 0.00000 0.00202 0.00214 2.87509 R16 2.12491 -0.00038 0.00000 -0.00056 -0.00056 2.12434 R17 2.12802 -0.00004 0.00000 0.00019 0.00019 2.12821 R18 2.12200 0.00004 0.00000 0.00056 0.00056 2.12256 R19 2.13083 0.00000 0.00000 -0.00129 -0.00129 2.12954 R20 2.80566 -0.00078 0.00000 0.00719 0.00715 2.81282 R21 2.69884 -0.01186 0.00000 -0.03044 -0.03034 2.66850 R22 2.05966 0.00127 0.00000 0.00618 0.00614 2.06580 R23 2.66393 -0.00095 0.00000 0.00068 0.00046 2.66439 R24 2.30653 0.00092 0.00000 -0.00007 -0.00007 2.30646 R25 2.65992 -0.00118 0.00000 0.00510 0.00500 2.66491 R26 2.81746 -0.00076 0.00000 -0.00793 -0.00778 2.80968 R27 2.30647 0.00093 0.00000 0.00010 0.00010 2.30656 R28 2.05875 0.00273 0.00000 0.00378 0.00452 2.06327 A1 2.07679 0.00149 0.00000 0.00086 0.00065 2.07744 A2 2.11544 -0.00119 0.00000 -0.00633 -0.00651 2.10893 A3 1.61457 -0.00041 0.00000 0.00871 0.00867 1.62325 A4 1.46286 -0.00090 0.00000 0.00970 0.00973 1.47259 A5 2.03363 -0.00031 0.00000 -0.00542 -0.00554 2.02809 A6 1.74745 -0.00057 0.00000 0.00624 0.00634 1.75379 A7 2.20231 -0.00023 0.00000 0.00915 0.00909 2.21140 A8 1.66949 0.00097 0.00000 0.01522 0.01521 1.68471 A9 1.37603 0.00060 0.00000 0.00781 0.00786 1.38389 A10 2.05920 -0.00066 0.00000 0.00168 0.00139 2.06059 A11 2.11479 0.00024 0.00000 -0.00405 -0.00416 2.11063 A12 2.10214 0.00029 0.00000 -0.00120 -0.00125 2.10089 A13 2.06694 -0.00113 0.00000 -0.00271 -0.00254 2.06440 A14 2.09806 0.00043 0.00000 0.00173 0.00176 2.09982 A15 1.78773 -0.00072 0.00000 0.00113 0.00097 1.78870 A16 2.10426 0.00059 0.00000 0.00188 0.00165 2.10591 A17 1.60093 0.00041 0.00000 -0.00380 -0.00336 1.59757 A18 2.10007 0.00089 0.00000 -0.00237 -0.00244 2.09763 A19 2.10016 -0.00078 0.00000 0.00517 0.00492 2.10509 A20 1.62188 -0.00055 0.00000 -0.01683 -0.01695 1.60492 A21 2.01282 0.00009 0.00000 0.00700 0.00700 2.01982 A22 1.73659 -0.00073 0.00000 -0.00257 -0.00242 1.73417 A23 2.18079 0.00000 0.00000 0.01047 0.00976 2.19056 A24 1.70706 0.00075 0.00000 -0.00509 -0.00520 1.70186 A25 1.45084 0.00024 0.00000 -0.00956 -0.00913 1.44170 A26 1.97745 -0.00038 0.00000 0.00499 0.00462 1.98207 A27 1.92665 0.00036 0.00000 -0.00224 -0.00210 1.92455 A28 1.87953 0.00021 0.00000 -0.00265 -0.00257 1.87696 A29 1.92251 -0.00063 0.00000 -0.00162 -0.00156 1.92095 A30 1.90644 0.00065 0.00000 -0.00238 -0.00220 1.90424 A31 1.84599 -0.00016 0.00000 0.00381 0.00374 1.84973 A32 1.98039 -0.00044 0.00000 -0.00039 -0.00050 1.97990 A33 1.93067 0.00034 0.00000 -0.00156 -0.00157 1.92910 A34 1.86073 -0.00008 0.00000 0.00423 0.00427 1.86500 A35 1.93155 -0.00065 0.00000 -0.00592 -0.00591 1.92564 A36 1.89480 0.00093 0.00000 0.00485 0.00488 1.89968 A37 1.85999 -0.00003 0.00000 -0.00062 -0.00063 1.85936 A38 1.75779 -0.00087 0.00000 -0.00457 -0.00444 1.75334 A39 1.87303 0.00169 0.00000 0.01171 0.01143 1.88446 A40 1.53762 -0.00067 0.00000 0.02140 0.02139 1.55901 A41 1.86582 0.00098 0.00000 -0.00098 -0.00100 1.86482 A42 2.12542 -0.00136 0.00000 -0.02290 -0.02289 2.10254 A43 2.18381 0.00023 0.00000 0.00804 0.00750 2.19131 A44 1.90587 0.00015 0.00000 -0.00171 -0.00211 1.90376 A45 2.35654 -0.00053 0.00000 -0.00247 -0.00236 2.35417 A46 2.02040 0.00040 0.00000 0.00471 0.00482 2.02522 A47 1.88546 -0.00243 0.00000 -0.00070 -0.00131 1.88415 A48 1.90844 -0.00015 0.00000 -0.00598 -0.00607 1.90237 A49 2.02431 0.00035 0.00000 0.00148 0.00147 2.02578 A50 2.35023 -0.00020 0.00000 0.00479 0.00479 2.35502 A51 1.86125 0.00136 0.00000 0.00081 0.00068 1.86193 A52 1.71299 -0.00023 0.00000 0.00356 0.00350 1.71650 A53 1.66232 -0.00122 0.00000 -0.07405 -0.07325 1.58906 A54 1.85603 0.00152 0.00000 0.01371 0.01326 1.86929 A55 2.17771 -0.00028 0.00000 0.01668 0.01500 2.19272 A56 2.09612 -0.00118 0.00000 0.01432 0.01288 2.10901 A57 1.13922 0.00028 0.00000 -0.02562 -0.02550 1.11373 A58 1.30015 0.00137 0.00000 0.06084 0.06059 1.36073 A59 1.03128 0.00049 0.00000 0.06161 0.06167 1.09295 D1 -0.58994 -0.00061 0.00000 -0.01477 -0.01469 -0.60463 D2 2.67852 0.00055 0.00000 0.01720 0.01727 2.69579 D3 2.92131 -0.00052 0.00000 0.02010 0.02011 2.94142 D4 -0.09341 0.00064 0.00000 0.05207 0.05207 -0.04134 D5 1.20818 -0.00125 0.00000 -0.00236 -0.00220 1.20599 D6 -1.80654 -0.00009 0.00000 0.02961 0.02976 -1.77677 D7 1.64813 -0.00099 0.00000 0.00232 0.00240 1.65053 D8 -1.36659 0.00017 0.00000 0.03428 0.03435 -1.33224 D9 0.66889 0.00056 0.00000 -0.02132 -0.02130 0.64759 D10 2.85168 -0.00038 0.00000 -0.03075 -0.03076 2.82092 D11 -1.41597 -0.00028 0.00000 -0.02992 -0.02992 -1.44589 D12 -2.82532 0.00027 0.00000 -0.05486 -0.05480 -2.88013 D13 -0.64253 -0.00067 0.00000 -0.06428 -0.06426 -0.70680 D14 1.37301 -0.00057 0.00000 -0.06345 -0.06342 1.30958 D15 -1.05221 0.00099 0.00000 -0.03544 -0.03541 -1.08762 D16 1.13058 0.00005 0.00000 -0.04487 -0.04487 1.08571 D17 -3.13707 0.00015 0.00000 -0.04404 -0.04403 3.10209 D18 -1.15738 0.00071 0.00000 -0.04320 -0.04321 -1.20059 D19 1.02541 -0.00023 0.00000 -0.05263 -0.05267 0.97274 D20 3.04095 -0.00013 0.00000 -0.05180 -0.05183 2.98911 D21 -2.91715 -0.00255 0.00000 -0.01202 -0.01194 -2.92908 D22 -0.96846 -0.00128 0.00000 -0.01114 -0.01115 -0.97961 D23 1.23666 -0.00096 0.00000 0.00739 0.00743 1.24409 D24 -0.82202 -0.00120 0.00000 -0.00816 -0.00818 -0.83021 D25 1.12666 0.00007 0.00000 -0.00728 -0.00739 1.11927 D26 -2.95140 0.00039 0.00000 0.01125 0.01118 -2.94022 D27 1.24196 -0.00140 0.00000 -0.00858 -0.00855 1.23342 D28 -3.09254 -0.00013 0.00000 -0.00770 -0.00776 -3.10029 D29 -0.88742 0.00020 0.00000 0.01082 0.01082 -0.87659 D30 -1.89055 -0.00065 0.00000 0.00342 0.00342 -1.88713 D31 0.23267 0.00047 0.00000 0.01517 0.01518 0.24784 D32 2.23640 0.00048 0.00000 0.01511 0.01511 2.25152 D33 -0.05278 0.00030 0.00000 0.02857 0.02847 -0.02430 D34 -3.01689 0.00092 0.00000 0.02273 0.02278 -2.99411 D35 -1.28132 0.00111 0.00000 0.01943 0.01992 -1.26140 D36 2.96290 -0.00086 0.00000 -0.00337 -0.00352 2.95938 D37 -0.00121 -0.00023 0.00000 -0.00921 -0.00921 -0.01042 D38 1.73436 -0.00005 0.00000 -0.01251 -0.01207 1.72229 D39 0.59608 0.00017 0.00000 -0.00868 -0.00861 0.58747 D40 -2.95733 0.00077 0.00000 0.02036 0.02053 -2.93679 D41 -1.19792 0.00119 0.00000 0.00506 0.00492 -1.19299 D42 -2.72364 -0.00047 0.00000 -0.00284 -0.00289 -2.72654 D43 0.00613 0.00013 0.00000 0.02620 0.02625 0.03239 D44 1.76555 0.00055 0.00000 0.01090 0.01064 1.77619 D45 1.06672 -0.00067 0.00000 -0.03363 -0.03383 1.03289 D46 -3.09633 -0.00022 0.00000 -0.03269 -0.03277 -3.12910 D47 -0.46581 -0.00058 0.00000 -0.02759 -0.02759 -0.49340 D48 -2.63128 0.00026 0.00000 -0.02741 -0.02733 -2.65861 D49 1.64455 0.00014 0.00000 -0.02928 -0.02924 1.61531 D50 3.06798 -0.00095 0.00000 -0.05497 -0.05504 3.01294 D51 0.90251 -0.00010 0.00000 -0.05480 -0.05478 0.84773 D52 -1.10484 -0.00023 0.00000 -0.05666 -0.05669 -1.16153 D53 1.26350 -0.00145 0.00000 -0.04979 -0.04980 1.21371 D54 -0.90197 -0.00061 0.00000 -0.04962 -0.04953 -0.95150 D55 -2.90932 -0.00073 0.00000 -0.05149 -0.05145 -2.96077 D56 1.32713 -0.00135 0.00000 -0.05380 -0.05407 1.27307 D57 -0.83834 -0.00051 0.00000 -0.05362 -0.05380 -0.89214 D58 -2.84569 -0.00063 0.00000 -0.05549 -0.05572 -2.90140 D59 1.10297 0.00029 0.00000 -0.01015 -0.00964 1.09333 D60 3.02012 0.00220 0.00000 0.00612 0.00613 3.02625 D61 -1.14322 0.00067 0.00000 0.00497 0.00493 -1.13829 D62 -1.01602 -0.00039 0.00000 -0.00348 -0.00304 -1.01906 D63 0.90112 0.00152 0.00000 0.01279 0.01273 0.91385 D64 3.02097 -0.00001 0.00000 0.01164 0.01153 3.03250 D65 -3.06562 -0.00050 0.00000 -0.00883 -0.00841 -3.07404 D66 -1.14848 0.00141 0.00000 0.00744 0.00735 -1.14112 D67 0.97137 -0.00012 0.00000 0.00629 0.00616 0.97753 D68 -0.14530 -0.00003 0.00000 0.01291 0.01295 -0.13235 D69 -2.17329 -0.00031 0.00000 0.00894 0.00884 -2.16445 D70 -0.14243 0.00046 0.00000 0.03838 0.03834 -0.10409 D71 -2.32475 0.00086 0.00000 0.04546 0.04546 -2.27928 D72 1.92286 0.00072 0.00000 0.04670 0.04670 1.96956 D73 2.02529 0.00016 0.00000 0.03785 0.03778 2.06307 D74 -0.15703 0.00056 0.00000 0.04494 0.04490 -0.11213 D75 -2.19260 0.00042 0.00000 0.04618 0.04613 -2.14647 D76 -2.23753 -0.00002 0.00000 0.04015 0.04014 -2.19740 D77 1.86333 0.00039 0.00000 0.04724 0.04726 1.91060 D78 -0.17224 0.00024 0.00000 0.04848 0.04850 -0.12375 D79 2.01664 0.00162 0.00000 -0.02458 -0.02496 1.99168 D80 -1.09293 0.00065 0.00000 -0.04738 -0.04749 -1.14042 D81 0.06240 -0.00019 0.00000 -0.03523 -0.03534 0.02706 D82 -3.04717 -0.00117 0.00000 -0.05803 -0.05787 -3.10504 D83 -2.61818 -0.00006 0.00000 -0.00724 -0.00770 -2.62588 D84 0.55544 -0.00104 0.00000 -0.03004 -0.03024 0.52520 D85 -0.08134 0.00025 0.00000 0.01431 0.01417 -0.06717 D86 -1.89634 -0.00059 0.00000 0.00483 0.00490 -1.89145 D87 1.81906 -0.00040 0.00000 -0.07481 -0.07487 1.74419 D88 1.79234 0.00038 0.00000 0.01362 0.01349 1.80583 D89 -0.02266 -0.00046 0.00000 0.00414 0.00422 -0.01845 D90 -2.59044 -0.00027 0.00000 -0.07550 -0.07555 -2.66599 D91 -1.82990 -0.00028 0.00000 -0.02611 -0.02638 -1.85628 D92 2.63828 -0.00113 0.00000 -0.03559 -0.03565 2.60263 D93 0.07050 -0.00093 0.00000 -0.11523 -0.11542 -0.04492 D94 -1.77036 0.00157 0.00000 -0.00590 -0.00556 -1.77593 D95 1.91854 0.00165 0.00000 0.03206 0.03218 1.95071 D96 -0.07765 0.00098 0.00000 0.05324 0.05317 -0.02447 D97 3.03881 0.00173 0.00000 0.07101 0.07082 3.10964 D98 0.06331 -0.00124 0.00000 -0.05060 -0.05041 0.01290 D99 -3.05997 -0.00130 0.00000 -0.06382 -0.06367 -3.12363 D100 -1.94550 -0.00078 0.00000 0.02258 0.02265 -1.92285 D101 -0.02410 0.00099 0.00000 0.02831 0.02821 0.00411 D102 2.57603 0.00111 0.00000 0.10439 0.10418 2.68022 D103 1.17295 -0.00069 0.00000 0.03919 0.03937 1.21233 D104 3.09435 0.00108 0.00000 0.04492 0.04494 3.13929 D105 -0.58870 0.00120 0.00000 0.12100 0.12091 -0.46779 D106 -1.49078 0.00039 0.00000 0.05690 0.05808 -1.43269 D107 -1.99747 -0.00065 0.00000 0.05158 0.05162 -1.94585 D108 2.29694 -0.00024 0.00000 -0.03278 -0.03198 2.26496 D109 1.79025 -0.00128 0.00000 -0.03811 -0.03844 1.75181 Item Value Threshold Converged? Maximum Force 0.011857 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.119185 0.001800 NO RMS Displacement 0.025212 0.001200 NO Predicted change in Energy=-1.623813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406275 1.365701 0.135037 2 6 0 -2.331775 0.689495 -0.658390 3 6 0 -2.329080 -0.707066 -0.625955 4 6 0 -1.384086 -1.347007 0.173257 5 6 0 -0.943430 -0.727268 1.454220 6 6 0 -1.031760 0.791594 1.457099 7 1 0 -1.237891 2.447036 0.009042 8 1 0 -2.940456 1.227114 -1.399388 9 1 0 -2.943788 -1.279924 -1.335512 10 1 0 -1.217001 -2.432871 0.084721 11 1 0 0.102839 -1.053185 1.704865 12 1 0 -1.600060 -1.136230 2.272706 13 1 0 -0.067569 1.237893 1.821453 14 1 0 -1.828386 1.108464 2.188462 15 6 0 0.276481 0.711811 -1.070586 16 6 0 1.409222 1.097678 -0.185390 17 8 0 2.069086 -0.068474 0.253454 18 6 0 1.389784 -1.180951 -0.284727 19 6 0 0.256361 -0.699367 -1.117830 20 1 0 -0.054002 1.379358 -1.870708 21 8 0 1.859063 2.154919 0.226400 22 8 0 1.830206 -2.277568 0.020687 23 1 0 -0.127968 -1.302796 -1.942614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394033 0.000000 3 C 2.393123 1.396940 0.000000 4 C 2.713068 2.395223 1.393298 0.000000 5 C 2.516940 2.897902 2.499512 1.489671 0.000000 6 C 1.489197 2.485107 2.875436 2.519126 1.521431 7 H 1.101596 2.175086 3.397392 3.800409 3.500208 8 H 2.174253 1.099366 2.170951 3.394348 3.993845 9 H 3.394965 2.170637 1.099773 2.171072 3.476990 10 H 3.803617 3.397662 2.172599 1.102206 2.204416 11 H 3.254657 3.814348 3.386260 2.154786 1.124155 12 H 3.296489 3.529873 3.019585 2.121028 1.126203 13 H 2.156958 3.402497 3.858381 3.336386 2.182625 14 H 2.112085 2.921215 3.386412 3.207459 2.166143 15 C 2.170891 2.640720 2.999976 2.922902 3.151789 16 C 2.846319 3.792809 4.174458 3.729300 3.399076 17 O 3.761518 4.557802 4.530456 3.683134 3.309245 18 C 3.805204 4.181888 3.764433 2.816324 2.945106 19 C 2.932327 2.972957 2.631826 2.185729 2.838259 20 H 2.419058 2.670932 3.328447 3.657866 4.035356 21 O 3.360602 4.526969 5.143735 4.773293 4.203393 22 O 4.874555 5.156228 4.492692 3.349760 3.485900 23 H 3.615463 3.236545 2.633131 2.461036 3.540436 6 7 8 9 10 6 C 0.000000 7 H 2.209038 0.000000 8 H 3.462992 2.524007 0.000000 9 H 3.968086 4.313715 2.507853 0.000000 10 H 3.509260 4.880539 4.309103 2.515580 0.000000 11 H 2.179888 4.113991 4.908950 4.310132 2.504073 12 H 2.169028 4.253838 4.567968 3.852984 2.572021 13 H 1.123210 2.473159 4.315948 4.957666 4.220419 14 H 1.126904 2.624944 3.758117 4.400785 4.164202 15 C 2.847288 2.543605 3.274497 3.795698 3.668003 16 C 2.958014 2.977546 4.517769 5.091607 4.408490 17 O 3.435655 4.162167 5.431938 5.396418 4.051816 18 C 3.576138 4.489239 5.078604 4.460245 2.915325 19 C 3.242295 3.660940 3.743025 3.259660 2.573317 20 H 3.517922 2.464750 2.928641 3.963468 4.439523 21 O 3.424928 3.118285 5.151640 6.107789 5.525401 22 O 4.435524 5.633404 6.087579 5.062172 3.051833 23 H 4.094063 4.370598 3.821730 2.880614 2.563815 11 12 13 14 15 11 H 0.000000 12 H 1.796999 0.000000 13 H 2.300362 2.861575 0.000000 14 H 2.938745 2.257849 1.803309 0.000000 15 C 3.293704 4.256085 2.959564 3.899896 0.000000 16 C 3.147365 4.482003 2.495594 4.014648 1.488478 17 O 2.634839 4.322050 2.954744 4.507741 2.361220 18 C 2.372978 3.934670 3.522878 4.659903 2.332287 19 C 2.848923 3.890101 3.535150 4.306506 1.412111 20 H 4.327422 5.087864 3.694895 4.438320 1.093176 21 O 3.944884 5.194666 2.664027 4.306047 2.503857 22 O 2.705432 4.259221 4.382096 5.435969 3.541373 23 H 3.663288 4.468078 4.541690 5.076553 2.232185 16 17 18 19 20 16 C 0.000000 17 O 1.409935 0.000000 18 C 2.280875 1.410211 0.000000 19 C 2.329786 2.358902 1.486819 0.000000 20 H 2.249592 3.334034 3.339915 2.232543 0.000000 21 O 1.220527 2.233454 3.407271 3.538722 2.942647 22 O 3.407635 2.234130 1.220581 2.502784 4.527772 23 H 3.348591 3.342650 2.251001 1.091835 2.684137 21 22 23 21 O 0.000000 22 O 4.437351 0.000000 23 H 4.539681 2.939247 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 -1.448747 1.313479 0.043946 2 6 0 -2.334628 0.550091 -0.714857 3 6 0 -2.262079 -0.840832 -0.607568 4 6 0 -1.290753 -1.388747 0.227652 5 6 0 -0.889045 -0.680065 1.474857 6 6 0 -1.053456 0.830400 1.396014 7 1 0 -1.334092 2.393652 -0.139349 8 1 0 -2.965270 1.016014 -1.485448 9 1 0 -2.843226 -1.481013 -1.287230 10 1 0 -1.068915 -2.467990 0.197977 11 1 0 0.170806 -0.938997 1.745766 12 1 0 -1.528995 -1.077294 2.312117 13 1 0 -0.114955 1.343537 1.738810 14 1 0 -1.869129 1.145337 2.106932 15 6 0 0.271534 0.681754 -1.119807 16 6 0 1.378430 1.170931 -0.253173 17 8 0 2.093438 0.064613 0.249560 18 6 0 1.473865 -1.107832 -0.230229 19 6 0 0.322485 -0.729151 -1.091366 20 1 0 -0.087444 1.288115 -1.955567 21 8 0 1.772326 2.269977 0.102680 22 8 0 1.966983 -2.162986 0.134877 23 1 0 -0.026386 -1.394366 -1.883756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192940 0.8813722 0.6761931 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5210593359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.003153 0.000925 0.009103 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.500270514066E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 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 -0.000119693 -0.000386784 -0.000723447 2 6 -0.000316611 0.001342277 0.000456076 3 6 0.000384487 -0.001479700 0.000059009 4 6 -0.000014964 0.000238220 -0.000505720 5 6 -0.000211389 -0.000471074 0.000259444 6 6 -0.000291324 0.000277523 0.000297826 7 1 -0.000653999 0.000303094 0.000394400 8 1 0.000254271 0.000030950 -0.000197866 9 1 0.000119206 0.000040815 -0.000057446 10 1 -0.000115991 -0.000015183 -0.000169298 11 1 -0.000053376 -0.000086437 0.000256594 12 1 -0.000288702 0.000054381 -0.000224519 13 1 0.000457272 -0.000336120 -0.000626986 14 1 0.000498634 0.000429751 0.000333215 15 6 0.000988922 -0.003586944 -0.001194162 16 6 -0.000284045 -0.000201466 0.000515879 17 8 -0.000893904 0.000064720 0.000640238 18 6 0.000250687 0.000302372 -0.000096116 19 6 0.000581411 0.003878948 0.000098001 20 1 -0.000414771 0.000205544 0.000806471 21 8 0.000416996 0.000095192 -0.000577361 22 8 0.000263337 0.000023480 -0.000433627 23 1 -0.000556453 -0.000723559 0.000689394 ------------------------------------------------------------------- Cartesian Forces: Max 0.003878948 RMS 0.000796046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002319284 RMS 0.000257209 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04048 0.00069 0.00455 0.00666 0.00934 Eigenvalues --- 0.00971 0.01148 0.01263 0.01445 0.01691 Eigenvalues --- 0.01890 0.02135 0.02184 0.02774 0.02887 Eigenvalues --- 0.02977 0.03206 0.03230 0.03329 0.03401 Eigenvalues --- 0.03472 0.03684 0.04343 0.04574 0.04953 Eigenvalues --- 0.05559 0.06155 0.06458 0.06984 0.07111 Eigenvalues --- 0.07270 0.08442 0.09870 0.10020 0.10473 Eigenvalues --- 0.11895 0.13835 0.14755 0.16846 0.22866 Eigenvalues --- 0.24999 0.25799 0.28363 0.30280 0.31770 Eigenvalues --- 0.32007 0.32100 0.33413 0.33918 0.34421 Eigenvalues --- 0.35224 0.35833 0.37168 0.37353 0.37732 Eigenvalues --- 0.38743 0.40740 0.40919 0.48854 0.57466 Eigenvalues --- 0.67379 1.18451 1.192721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D90 1 0.46465 0.42673 0.23128 0.22811 -0.17395 D108 D92 D39 D102 A59 1 -0.14975 0.14452 -0.12854 0.12525 0.12459 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06030 -0.09393 0.00069 -0.04048 2 R2 0.02241 -0.01627 0.00014 0.00069 3 R3 0.00693 -0.01061 -0.00079 0.00455 4 R4 -0.25904 0.42673 0.00085 0.00666 5 R5 0.05501 0.22811 -0.00012 0.00934 6 R6 -0.02761 0.06716 0.00017 0.00971 7 R7 -0.00268 0.00335 0.00001 0.01148 8 R8 0.03859 -0.09330 -0.00034 0.01263 9 R9 -0.00278 0.00273 -0.00056 0.01445 10 R10 0.22846 0.04349 -0.00018 0.01691 11 R11 0.01746 -0.01375 -0.00069 0.01890 12 R12 0.00679 -0.00175 -0.00027 0.02135 13 R13 -0.26546 0.46465 -0.00032 0.02184 14 R14 0.06857 0.23128 0.00005 0.02774 15 R15 0.00109 0.00580 -0.00002 0.02887 16 R16 -0.00168 0.00056 0.00018 0.02977 17 R17 -0.00280 0.00257 -0.00005 0.03206 18 R18 -0.00145 -0.00002 -0.00004 0.03230 19 R19 -0.00297 0.00347 -0.00009 0.03329 20 R20 0.00602 -0.00616 -0.00014 0.03401 21 R21 0.05910 -0.11001 0.00016 0.03472 22 R22 0.01337 -0.02079 -0.00047 0.03684 23 R23 0.00057 0.00422 -0.00023 0.04343 24 R24 0.00043 -0.00031 -0.00009 0.04574 25 R25 0.00045 0.00559 -0.00034 0.04953 26 R26 0.00622 -0.00783 0.00012 0.05559 27 R27 0.00042 -0.00015 -0.00025 0.06155 28 R28 0.02017 -0.01946 0.00001 0.06458 29 A1 -0.04747 0.02102 0.00014 0.06984 30 A2 -0.01125 0.02210 0.00002 0.07111 31 A3 0.07101 -0.04663 -0.00002 0.07270 32 A4 0.06074 -0.03015 0.00048 0.08442 33 A5 -0.00279 0.00771 0.00000 0.09870 34 A6 0.05379 -0.03618 0.00016 0.10020 35 A7 0.05511 -0.06690 0.00007 0.10473 36 A8 0.03137 -0.04606 -0.00017 0.11895 37 A9 0.03538 -0.02258 0.00024 0.13835 38 A10 -0.02794 0.01949 0.00001 0.14755 39 A11 -0.00158 0.01575 0.00018 0.16846 40 A12 0.03261 -0.03403 -0.00151 0.22866 41 A13 -0.00686 0.02351 -0.00045 0.24999 42 A14 0.03445 -0.01854 0.00046 0.25799 43 A15 -0.02110 -0.01493 0.00073 0.28363 44 A16 -0.02432 -0.00065 0.00017 0.30280 45 A17 0.07449 -0.03451 0.00025 0.31770 46 A18 -0.04390 0.02302 0.00004 0.32007 47 A19 -0.01546 0.02329 -0.00017 0.32100 48 A20 0.07055 -0.05697 -0.00143 0.33413 49 A21 0.00028 0.00668 -0.00010 0.33918 50 A22 0.06548 -0.04897 -0.00005 0.34421 51 A23 0.06299 -0.07621 -0.00020 0.35224 52 A24 0.02247 -0.03651 0.00043 0.35833 53 A25 0.02474 -0.00766 0.00006 0.37168 54 A26 -0.01751 0.01326 -0.00024 0.37353 55 A27 0.00075 0.00088 0.00032 0.37732 56 A28 0.00438 -0.01522 -0.00044 0.38743 57 A29 0.00323 0.01096 0.00076 0.40740 58 A30 0.00523 -0.01665 -0.00007 0.40919 59 A31 0.00561 0.00530 -0.00023 0.48854 60 A32 -0.01249 0.01902 -0.00153 0.57466 61 A33 -0.00227 0.00004 0.00006 0.67379 62 A34 0.00556 -0.01648 0.00004 1.18451 63 A35 0.00056 0.00760 -0.00018 1.19272 64 A36 0.00497 -0.01913 0.000001000.00000 65 A37 0.00510 0.00702 0.000001000.00000 66 A38 -0.00308 -0.04797 0.000001000.00000 67 A39 0.00738 -0.00823 0.000001000.00000 68 A40 0.15115 -0.07735 0.000001000.00000 69 A41 -0.00862 0.01393 0.000001000.00000 70 A42 -0.00474 0.02313 0.000001000.00000 71 A43 -0.07432 0.03486 0.000001000.00000 72 A44 0.00392 -0.01175 0.000001000.00000 73 A45 -0.00359 0.00542 0.000001000.00000 74 A46 -0.00030 0.00624 0.000001000.00000 75 A47 0.00967 -0.01065 0.000001000.00000 76 A48 0.00383 -0.01795 0.000001000.00000 77 A49 -0.00023 0.00564 0.000001000.00000 78 A50 -0.00356 0.01227 0.000001000.00000 79 A51 0.00171 -0.01155 0.000001000.00000 80 A52 -0.00759 -0.04783 0.000001000.00000 81 A53 0.16222 -0.09618 0.000001000.00000 82 A54 -0.00870 0.02527 0.000001000.00000 83 A55 -0.07533 0.02015 0.000001000.00000 84 A56 -0.00041 0.03534 0.000001000.00000 85 A57 -0.14924 0.10819 0.000001000.00000 86 A58 -0.13004 0.09016 0.000001000.00000 87 A59 -0.15829 0.12459 0.000001000.00000 88 D1 -0.14060 0.09806 0.000001000.00000 89 D2 -0.16547 0.09256 0.000001000.00000 90 D3 0.03295 -0.04647 0.000001000.00000 91 D4 0.00808 -0.05197 0.000001000.00000 92 D5 -0.04577 0.03288 0.000001000.00000 93 D6 -0.07064 0.02738 0.000001000.00000 94 D7 -0.05191 0.00618 0.000001000.00000 95 D8 -0.07678 0.00068 0.000001000.00000 96 D9 0.13061 -0.09869 0.000001000.00000 97 D10 0.12016 -0.07428 0.000001000.00000 98 D11 0.12816 -0.07517 0.000001000.00000 99 D12 -0.03639 0.04240 0.000001000.00000 100 D13 -0.04683 0.06681 0.000001000.00000 101 D14 -0.03884 0.06592 0.000001000.00000 102 D15 0.02837 -0.02821 0.000001000.00000 103 D16 0.01793 -0.00380 0.000001000.00000 104 D17 0.02592 -0.00469 0.000001000.00000 105 D18 0.04175 -0.02099 0.000001000.00000 106 D19 0.03131 0.00342 0.000001000.00000 107 D20 0.03930 0.00253 0.000001000.00000 108 D21 0.01708 0.00837 0.000001000.00000 109 D22 0.00871 0.00074 0.000001000.00000 110 D23 -0.00923 0.00547 0.000001000.00000 111 D24 -0.00539 0.01251 0.000001000.00000 112 D25 -0.01375 0.00488 0.000001000.00000 113 D26 -0.03170 0.00962 0.000001000.00000 114 D27 0.01256 -0.00025 0.000001000.00000 115 D28 0.00419 -0.00788 0.000001000.00000 116 D29 -0.01376 -0.00314 0.000001000.00000 117 D30 -0.03923 0.02222 0.000001000.00000 118 D31 -0.03142 0.00099 0.000001000.00000 119 D32 -0.00145 -0.01501 0.000001000.00000 120 D33 0.00038 0.01556 0.000001000.00000 121 D34 -0.01840 -0.01262 0.000001000.00000 122 D35 0.06886 -0.06940 0.000001000.00000 123 D36 0.02191 0.02570 0.000001000.00000 124 D37 0.00313 -0.00247 0.000001000.00000 125 D38 0.09039 -0.05925 0.000001000.00000 126 D39 0.15200 -0.12854 0.000001000.00000 127 D40 -0.02691 0.03335 0.000001000.00000 128 D41 0.04004 -0.04072 0.000001000.00000 129 D42 0.17686 -0.10208 0.000001000.00000 130 D43 -0.00205 0.05982 0.000001000.00000 131 D44 0.06491 -0.01426 0.000001000.00000 132 D45 0.10218 -0.03530 0.000001000.00000 133 D46 0.15498 -0.06658 0.000001000.00000 134 D47 -0.14952 0.12086 0.000001000.00000 135 D48 -0.14140 0.09591 0.000001000.00000 136 D49 -0.15089 0.09763 0.000001000.00000 137 D50 0.02374 -0.03675 0.000001000.00000 138 D51 0.03187 -0.06170 0.000001000.00000 139 D52 0.02238 -0.05998 0.000001000.00000 140 D53 -0.03697 0.02929 0.000001000.00000 141 D54 -0.02884 0.00434 0.000001000.00000 142 D55 -0.03833 0.00606 0.000001000.00000 143 D56 -0.04889 0.01491 0.000001000.00000 144 D57 -0.04076 -0.01004 0.000001000.00000 145 D58 -0.05025 -0.00833 0.000001000.00000 146 D59 -0.01142 -0.00030 0.000001000.00000 147 D60 -0.02320 0.00584 0.000001000.00000 148 D61 0.00524 0.01887 0.000001000.00000 149 D62 0.00936 -0.00491 0.000001000.00000 150 D63 -0.00241 0.00123 0.000001000.00000 151 D64 0.02602 0.01426 0.000001000.00000 152 D65 -0.01210 0.00902 0.000001000.00000 153 D66 -0.02388 0.01516 0.000001000.00000 154 D67 0.00456 0.02818 0.000001000.00000 155 D68 0.02708 0.02350 0.000001000.00000 156 D69 -0.00459 0.03677 0.000001000.00000 157 D70 0.01174 -0.00956 0.000001000.00000 158 D71 0.02367 -0.02981 0.000001000.00000 159 D72 0.01429 -0.03141 0.000001000.00000 160 D73 0.00232 0.00987 0.000001000.00000 161 D74 0.01426 -0.01039 0.000001000.00000 162 D75 0.00487 -0.01198 0.000001000.00000 163 D76 0.01390 0.01285 0.000001000.00000 164 D77 0.02583 -0.00741 0.000001000.00000 165 D78 0.01644 -0.00900 0.000001000.00000 166 D79 -0.00032 0.00880 0.000001000.00000 167 D80 -0.00535 0.02199 0.000001000.00000 168 D81 -0.00434 0.03267 0.000001000.00000 169 D82 -0.00937 0.04587 0.000001000.00000 170 D83 0.17579 -0.10647 0.000001000.00000 171 D84 0.17076 -0.09328 0.000001000.00000 172 D85 -0.00248 0.00451 0.000001000.00000 173 D86 0.00870 0.05264 0.000001000.00000 174 D87 0.17691 -0.12228 0.000001000.00000 175 D88 -0.00662 -0.04716 0.000001000.00000 176 D89 0.00456 0.00097 0.000001000.00000 177 D90 0.17278 -0.17395 0.000001000.00000 178 D91 -0.17199 0.09639 0.000001000.00000 179 D92 -0.16081 0.14452 0.000001000.00000 180 D93 0.00741 -0.03040 0.000001000.00000 181 D94 -0.08634 0.09963 0.000001000.00000 182 D95 0.10463 -0.06002 0.000001000.00000 183 D96 0.00197 -0.05394 0.000001000.00000 184 D97 0.00591 -0.06433 0.000001000.00000 185 D98 0.00063 0.05500 0.000001000.00000 186 D99 -0.00657 0.05991 0.000001000.00000 187 D100 0.00010 -0.01059 0.000001000.00000 188 D101 -0.00331 -0.03454 0.000001000.00000 189 D102 -0.18720 0.12525 0.000001000.00000 190 D103 0.00926 -0.01687 0.000001000.00000 191 D104 0.00585 -0.04082 0.000001000.00000 192 D105 -0.17803 0.11897 0.000001000.00000 193 D106 -0.11028 0.04380 0.000001000.00000 194 D107 -0.10557 0.08333 0.000001000.00000 195 D108 0.08534 -0.14975 0.000001000.00000 196 D109 0.09005 -0.11022 0.000001000.00000 RFO step: Lambda0=1.169417168D-05 Lambda=-3.62035784D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01627372 RMS(Int)= 0.00019765 Iteration 2 RMS(Cart)= 0.00023257 RMS(Int)= 0.00004592 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63434 -0.00039 0.00000 0.00190 0.00191 2.63625 R2 2.81418 0.00012 0.00000 0.00143 0.00147 2.81565 R3 2.08172 0.00015 0.00000 0.00064 0.00064 2.08235 R4 4.10239 0.00040 0.00000 -0.03055 -0.03056 4.07183 R5 4.57136 -0.00015 0.00000 -0.01028 -0.01027 4.56108 R6 2.63983 0.00081 0.00000 -0.00168 -0.00168 2.63816 R7 2.07750 0.00001 0.00000 0.00017 0.00017 2.07767 R8 2.63295 -0.00044 0.00000 -0.00116 -0.00125 2.63171 R9 2.07827 -0.00005 0.00000 -0.00024 -0.00024 2.07803 R10 4.97590 -0.00029 0.00000 -0.03210 -0.03204 4.94385 R11 2.81507 0.00000 0.00000 -0.00031 -0.00030 2.81477 R12 2.08287 0.00001 0.00000 -0.00036 -0.00036 2.08251 R13 4.13043 0.00031 0.00000 0.00692 0.00691 4.13734 R14 4.65068 -0.00013 0.00000 -0.03555 -0.03562 4.61507 R15 2.87509 0.00023 0.00000 0.00113 0.00118 2.87627 R16 2.12434 0.00003 0.00000 -0.00007 -0.00007 2.12428 R17 2.12821 -0.00001 0.00000 0.00023 0.00023 2.12844 R18 2.12256 0.00006 0.00000 0.00076 0.00076 2.12332 R19 2.12954 -0.00002 0.00000 -0.00080 -0.00080 2.12873 R20 2.81282 0.00002 0.00000 0.00240 0.00240 2.81521 R21 2.66850 -0.00232 0.00000 -0.00415 -0.00417 2.66434 R22 2.06580 -0.00009 0.00000 -0.00054 -0.00054 2.06527 R23 2.66439 -0.00061 0.00000 -0.00179 -0.00183 2.66256 R24 2.30646 0.00004 0.00000 -0.00004 -0.00004 2.30642 R25 2.66491 -0.00049 0.00000 0.00007 0.00005 2.66496 R26 2.80968 0.00002 0.00000 -0.00151 -0.00148 2.80820 R27 2.30656 -0.00003 0.00000 -0.00009 -0.00009 2.30647 R28 2.06327 0.00029 0.00000 0.00133 0.00140 2.06467 A1 2.07744 0.00026 0.00000 0.00346 0.00342 2.08085 A2 2.10893 -0.00020 0.00000 -0.00358 -0.00365 2.10528 A3 1.62325 -0.00001 0.00000 0.00583 0.00584 1.62909 A4 1.47259 -0.00007 0.00000 0.00374 0.00377 1.47636 A5 2.02809 -0.00007 0.00000 -0.00454 -0.00450 2.02359 A6 1.75379 -0.00023 0.00000 -0.00381 -0.00384 1.74995 A7 2.21140 -0.00024 0.00000 -0.00293 -0.00297 2.20843 A8 1.68471 0.00027 0.00000 0.00972 0.00972 1.69443 A9 1.38389 0.00025 0.00000 0.00892 0.00893 1.39282 A10 2.06059 -0.00019 0.00000 0.00040 0.00032 2.06091 A11 2.11063 0.00002 0.00000 -0.00196 -0.00196 2.10867 A12 2.10089 0.00013 0.00000 0.00004 0.00006 2.10095 A13 2.06440 -0.00008 0.00000 -0.00079 -0.00080 2.06360 A14 2.09982 0.00007 0.00000 0.00068 0.00069 2.10051 A15 1.78870 -0.00015 0.00000 0.00348 0.00346 1.79216 A16 2.10591 -0.00001 0.00000 0.00066 0.00065 2.10656 A17 1.59757 -0.00003 0.00000 0.00254 0.00259 1.60016 A18 2.09763 0.00019 0.00000 -0.00170 -0.00175 2.09588 A19 2.10509 -0.00015 0.00000 0.00249 0.00247 2.10755 A20 1.60492 0.00003 0.00000 -0.00205 -0.00207 1.60285 A21 2.01982 -0.00004 0.00000 0.00104 0.00110 2.02092 A22 1.73417 -0.00018 0.00000 0.00153 0.00154 1.73571 A23 2.19056 -0.00011 0.00000 0.00548 0.00541 2.19597 A24 1.70186 0.00014 0.00000 -0.00437 -0.00438 1.69749 A25 1.44170 0.00003 0.00000 -0.00860 -0.00857 1.43313 A26 1.98207 -0.00005 0.00000 0.00018 -0.00005 1.98202 A27 1.92455 -0.00006 0.00000 -0.00140 -0.00132 1.92324 A28 1.87696 0.00005 0.00000 -0.00228 -0.00223 1.87473 A29 1.92095 -0.00004 0.00000 0.00213 0.00220 1.92315 A30 1.90424 0.00010 0.00000 -0.00185 -0.00178 1.90246 A31 1.84973 0.00001 0.00000 0.00333 0.00329 1.85302 A32 1.97990 -0.00012 0.00000 0.00014 -0.00006 1.97984 A33 1.92910 -0.00001 0.00000 -0.00279 -0.00274 1.92635 A34 1.86500 0.00005 0.00000 0.00414 0.00420 1.86921 A35 1.92564 -0.00006 0.00000 -0.00274 -0.00267 1.92297 A36 1.89968 0.00017 0.00000 0.00285 0.00289 1.90256 A37 1.85936 0.00000 0.00000 -0.00135 -0.00137 1.85799 A38 1.75334 -0.00015 0.00000 -0.00247 -0.00245 1.75090 A39 1.88446 0.00026 0.00000 -0.00020 -0.00028 1.88418 A40 1.55901 -0.00025 0.00000 0.00928 0.00931 1.56832 A41 1.86482 0.00018 0.00000 -0.00101 -0.00104 1.86377 A42 2.10254 -0.00018 0.00000 -0.00383 -0.00385 2.09869 A43 2.19131 0.00007 0.00000 0.00073 0.00075 2.19206 A44 1.90376 0.00007 0.00000 0.00042 0.00034 1.90410 A45 2.35417 -0.00009 0.00000 -0.00140 -0.00137 2.35281 A46 2.02522 0.00002 0.00000 0.00103 0.00106 2.02627 A47 1.88415 -0.00043 0.00000 -0.00032 -0.00046 1.88369 A48 1.90237 0.00009 0.00000 -0.00028 -0.00032 1.90205 A49 2.02578 0.00000 0.00000 -0.00019 -0.00018 2.02560 A50 2.35502 -0.00009 0.00000 0.00051 0.00052 2.35554 A51 1.86193 0.00023 0.00000 0.00294 0.00291 1.86484 A52 1.71650 0.00010 0.00000 0.00106 0.00105 1.71754 A53 1.58906 -0.00030 0.00000 -0.02312 -0.02304 1.56602 A54 1.86929 0.00010 0.00000 0.00181 0.00174 1.87103 A55 2.19272 0.00006 0.00000 0.00683 0.00677 2.19949 A56 2.10901 -0.00017 0.00000 0.00195 0.00181 2.11082 A57 1.11373 0.00026 0.00000 -0.01035 -0.01036 1.10337 A58 1.36073 0.00014 0.00000 0.01476 0.01469 1.37543 A59 1.09295 0.00021 0.00000 0.01881 0.01880 1.11175 D1 -0.60463 -0.00007 0.00000 -0.00138 -0.00134 -0.60597 D2 2.69579 0.00016 0.00000 0.00945 0.00949 2.70527 D3 2.94142 -0.00002 0.00000 0.01272 0.01272 2.95414 D4 -0.04134 0.00021 0.00000 0.02355 0.02354 -0.01780 D5 1.20599 -0.00030 0.00000 -0.00173 -0.00170 1.20429 D6 -1.77677 -0.00006 0.00000 0.00910 0.00912 -1.76765 D7 1.65053 -0.00033 0.00000 -0.00136 -0.00134 1.64919 D8 -1.33224 -0.00009 0.00000 0.00947 0.00948 -1.32276 D9 0.64759 -0.00007 0.00000 -0.02497 -0.02499 0.62260 D10 2.82092 -0.00025 0.00000 -0.03068 -0.03071 2.79021 D11 -1.44589 -0.00023 0.00000 -0.03139 -0.03140 -1.47729 D12 -2.88013 -0.00015 0.00000 -0.03832 -0.03832 -2.91844 D13 -0.70680 -0.00033 0.00000 -0.04403 -0.04404 -0.75083 D14 1.30958 -0.00032 0.00000 -0.04474 -0.04473 1.26485 D15 -1.08762 0.00001 0.00000 -0.03054 -0.03054 -1.11816 D16 1.08571 -0.00017 0.00000 -0.03625 -0.03626 1.04944 D17 3.10209 -0.00015 0.00000 -0.03696 -0.03696 3.06513 D18 -1.20059 -0.00001 0.00000 -0.03140 -0.03138 -1.23198 D19 0.97274 -0.00019 0.00000 -0.03711 -0.03710 0.93563 D20 2.98911 -0.00017 0.00000 -0.03782 -0.03780 2.95131 D21 -2.92908 -0.00040 0.00000 -0.00500 -0.00498 -2.93407 D22 -0.97961 -0.00018 0.00000 -0.00723 -0.00725 -0.98686 D23 1.24409 -0.00015 0.00000 -0.00278 -0.00275 1.24134 D24 -0.83021 -0.00018 0.00000 -0.00065 -0.00069 -0.83090 D25 1.11927 0.00004 0.00000 -0.00287 -0.00296 1.11631 D26 -2.94022 0.00007 0.00000 0.00157 0.00154 -2.93868 D27 1.23342 -0.00023 0.00000 -0.00361 -0.00363 1.22978 D28 -3.10029 -0.00002 0.00000 -0.00584 -0.00591 -3.10620 D29 -0.87659 0.00002 0.00000 -0.00139 -0.00140 -0.87800 D30 -1.88713 -0.00013 0.00000 -0.00494 -0.00492 -1.89206 D31 0.24784 0.00006 0.00000 0.00157 0.00153 0.24937 D32 2.25152 0.00012 0.00000 0.00202 0.00202 2.25354 D33 -0.02430 0.00009 0.00000 0.01188 0.01188 -0.01242 D34 -2.99411 0.00020 0.00000 0.00825 0.00825 -2.98585 D35 -1.26140 0.00009 0.00000 0.01370 0.01377 -1.24763 D36 2.95938 -0.00016 0.00000 0.00092 0.00091 2.96030 D37 -0.01042 -0.00005 0.00000 -0.00270 -0.00271 -0.01313 D38 1.72229 -0.00015 0.00000 0.00274 0.00281 1.72510 D39 0.58747 0.00003 0.00000 0.00286 0.00282 0.59029 D40 -2.93679 0.00004 0.00000 0.00859 0.00859 -2.92820 D41 -1.19299 0.00020 0.00000 0.00257 0.00255 -1.19045 D42 -2.72654 -0.00007 0.00000 0.00649 0.00646 -2.72007 D43 0.03239 -0.00006 0.00000 0.01223 0.01223 0.04462 D44 1.77619 0.00010 0.00000 0.00621 0.00619 1.78237 D45 1.03289 -0.00017 0.00000 -0.01762 -0.01767 1.01522 D46 -3.12910 -0.00012 0.00000 -0.01564 -0.01564 3.13844 D47 -0.49340 -0.00020 0.00000 -0.02846 -0.02845 -0.52186 D48 -2.65861 -0.00007 0.00000 -0.03032 -0.03029 -2.68890 D49 1.61531 -0.00008 0.00000 -0.03227 -0.03227 1.58304 D50 3.01294 -0.00018 0.00000 -0.03427 -0.03428 2.97866 D51 0.84773 -0.00005 0.00000 -0.03613 -0.03612 0.81162 D52 -1.16153 -0.00006 0.00000 -0.03808 -0.03809 -1.19962 D53 1.21371 -0.00024 0.00000 -0.03037 -0.03040 1.18331 D54 -0.95150 -0.00010 0.00000 -0.03224 -0.03224 -0.98374 D55 -2.96077 -0.00011 0.00000 -0.03418 -0.03421 -2.99498 D56 1.27307 -0.00012 0.00000 -0.02666 -0.02669 1.24638 D57 -0.89214 0.00002 0.00000 -0.02852 -0.02853 -0.92067 D58 -2.90140 0.00000 0.00000 -0.03047 -0.03050 -2.93191 D59 1.09333 -0.00001 0.00000 -0.00844 -0.00836 1.08497 D60 3.02625 0.00019 0.00000 -0.00530 -0.00530 3.02095 D61 -1.13829 -0.00002 0.00000 -0.00743 -0.00742 -1.14571 D62 -1.01906 -0.00019 0.00000 -0.00647 -0.00634 -1.02541 D63 0.91385 0.00001 0.00000 -0.00333 -0.00328 0.91057 D64 3.03250 -0.00020 0.00000 -0.00546 -0.00540 3.02710 D65 -3.07404 -0.00014 0.00000 -0.00679 -0.00673 -3.08076 D66 -1.14112 0.00006 0.00000 -0.00365 -0.00366 -1.14478 D67 0.97753 -0.00015 0.00000 -0.00578 -0.00578 0.97174 D68 -0.13235 -0.00024 0.00000 -0.00713 -0.00707 -0.13943 D69 -2.16445 -0.00019 0.00000 -0.00327 -0.00326 -2.16771 D70 -0.10409 0.00022 0.00000 0.03660 0.03658 -0.06751 D71 -2.27928 0.00038 0.00000 0.04233 0.04233 -2.23695 D72 1.96956 0.00032 0.00000 0.04384 0.04382 2.01338 D73 2.06307 0.00007 0.00000 0.03655 0.03652 2.09958 D74 -0.11213 0.00023 0.00000 0.04227 0.04226 -0.06986 D75 -2.14647 0.00017 0.00000 0.04379 0.04376 -2.10271 D76 -2.19740 0.00013 0.00000 0.04069 0.04069 -2.15670 D77 1.91060 0.00028 0.00000 0.04641 0.04644 1.95703 D78 -0.12375 0.00022 0.00000 0.04793 0.04793 -0.07582 D79 1.99168 0.00018 0.00000 -0.02006 -0.02015 1.97154 D80 -1.14042 -0.00003 0.00000 -0.02764 -0.02769 -1.16811 D81 0.02706 -0.00009 0.00000 -0.01852 -0.01852 0.00854 D82 -3.10504 -0.00030 0.00000 -0.02610 -0.02606 -3.13110 D83 -2.62588 -0.00025 0.00000 -0.01149 -0.01154 -2.63742 D84 0.52520 -0.00046 0.00000 -0.01907 -0.01908 0.50612 D85 -0.06717 0.00010 0.00000 0.01036 0.01035 -0.05683 D86 -1.89145 -0.00014 0.00000 0.00731 0.00734 -1.88411 D87 1.74419 -0.00007 0.00000 -0.01452 -0.01454 1.72965 D88 1.80583 0.00012 0.00000 0.00705 0.00701 1.81284 D89 -0.01845 -0.00013 0.00000 0.00400 0.00400 -0.01445 D90 -2.66599 -0.00006 0.00000 -0.01784 -0.01788 -2.68387 D91 -1.85628 0.00020 0.00000 -0.00212 -0.00215 -1.85843 D92 2.60263 -0.00005 0.00000 -0.00517 -0.00516 2.59747 D93 -0.04492 0.00003 0.00000 -0.02701 -0.02703 -0.07195 D94 -1.77593 0.00035 0.00000 -0.00226 -0.00226 -1.77819 D95 1.95071 0.00015 0.00000 0.00705 0.00701 1.95773 D96 -0.02447 0.00031 0.00000 0.02589 0.02587 0.00140 D97 3.10964 0.00047 0.00000 0.03186 0.03182 3.14145 D98 0.01290 -0.00038 0.00000 -0.02336 -0.02333 -0.01043 D99 -3.12363 -0.00035 0.00000 -0.02786 -0.02785 3.13170 D100 -1.92285 0.00000 0.00000 0.00770 0.00773 -1.91512 D101 0.00411 0.00032 0.00000 0.01177 0.01175 0.01587 D102 2.68022 0.00033 0.00000 0.03401 0.03398 2.71420 D103 1.21233 -0.00003 0.00000 0.01342 0.01346 1.22579 D104 3.13929 0.00029 0.00000 0.01749 0.01748 -3.12641 D105 -0.46779 0.00029 0.00000 0.03973 0.03971 -0.42808 D106 -1.43269 -0.00016 0.00000 0.01578 0.01592 -1.41678 D107 -1.94585 -0.00008 0.00000 0.01220 0.01228 -1.93357 D108 2.26496 -0.00015 0.00000 -0.00903 -0.00896 2.25601 D109 1.75181 -0.00008 0.00000 -0.01262 -0.01259 1.73921 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.086376 0.001800 NO RMS Displacement 0.016272 0.001200 NO Predicted change in Energy=-1.865798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399292 1.358474 0.132411 2 6 0 -2.331632 0.685073 -0.657160 3 6 0 -2.329516 -0.710720 -0.630326 4 6 0 -1.388265 -1.352875 0.170378 5 6 0 -0.957697 -0.737290 1.456576 6 6 0 -1.012981 0.783755 1.451688 7 1 0 -1.242745 2.442840 0.014504 8 1 0 -2.937598 1.225967 -1.398134 9 1 0 -2.943601 -1.281077 -1.342238 10 1 0 -1.212883 -2.436667 0.075132 11 1 0 0.075724 -1.087058 1.727399 12 1 0 -1.641782 -1.126554 2.262246 13 1 0 -0.029412 1.208428 1.790435 14 1 0 -1.782678 1.125338 2.199913 15 6 0 0.269935 0.716773 -1.069556 16 6 0 1.402431 1.110302 -0.185285 17 8 0 2.053288 -0.051540 0.274817 18 6 0 1.390147 -1.167592 -0.276032 19 6 0 0.257940 -0.692410 -1.113057 20 1 0 -0.057213 1.380834 -1.873552 21 8 0 1.859848 2.172306 0.205294 22 8 0 1.843759 -2.261127 0.020815 23 1 0 -0.136265 -1.306822 -1.925966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395045 0.000000 3 C 2.393460 1.396053 0.000000 4 C 2.711637 2.393323 1.392639 0.000000 5 C 2.518064 2.894598 2.497550 1.489510 0.000000 6 C 1.489976 2.489140 2.881233 2.519481 1.522057 7 H 1.101934 2.174063 3.397325 3.801700 3.503434 8 H 2.174054 1.099456 2.170265 3.392799 3.990458 9 H 3.395101 2.170158 1.099648 2.170767 3.474605 10 H 3.800148 3.396044 2.173346 1.102014 2.204856 11 H 3.271129 3.823864 3.389053 2.153657 1.124118 12 H 3.281823 3.504400 3.002144 2.119293 1.126323 13 H 2.155951 3.400711 3.851453 3.321346 2.181511 14 H 2.115632 2.942456 3.417659 3.227401 2.168532 15 C 2.154721 2.634241 2.997967 2.927543 3.162709 16 C 2.830577 3.787705 4.176315 3.739214 3.417529 17 O 3.732121 4.542984 4.523580 3.680852 3.306484 18 C 3.785340 4.174837 3.764326 2.820139 2.949484 19 C 2.916116 2.968365 2.632166 2.189386 2.843027 20 H 2.413621 2.671456 3.329200 3.663675 4.048095 21 O 3.360004 4.530363 5.153724 4.793575 4.239105 22 O 4.861208 5.154962 4.499330 3.360546 3.497376 23 H 3.596659 3.224461 2.616175 2.442188 3.527138 6 7 8 9 10 6 C 0.000000 7 H 2.207001 0.000000 8 H 3.467158 2.519693 0.000000 9 H 3.974524 4.312913 2.507674 0.000000 10 H 3.507989 4.879975 4.308137 2.517878 0.000000 11 H 2.182025 4.139148 4.919263 4.310062 2.492377 12 H 2.168335 4.236997 4.540030 3.835481 2.585308 13 H 1.123612 2.479895 4.315648 4.950128 4.198760 14 H 1.126478 2.608323 3.780199 4.436824 4.186555 15 C 2.829670 2.538246 3.264277 3.793754 3.667867 16 C 2.936074 2.968590 4.507796 5.093645 4.414597 17 O 3.388916 4.141681 5.416616 5.394027 4.049269 18 C 3.545108 4.477917 5.071253 4.464419 2.917127 19 C 3.220594 3.654209 3.738034 3.263268 2.572460 20 H 3.511014 2.469433 2.923461 3.962234 4.439173 21 O 3.425598 3.120203 5.146068 6.115049 5.540871 22 O 4.413578 5.626175 6.085607 5.073187 3.062160 23 H 4.067885 4.364594 3.813278 2.867496 2.537725 11 12 13 14 15 11 H 0.000000 12 H 1.799291 0.000000 13 H 2.298756 2.876540 0.000000 14 H 2.927734 2.257157 1.802364 0.000000 15 C 3.333839 4.260683 2.917341 3.881955 0.000000 16 C 3.201078 4.501240 2.441981 3.979235 1.489747 17 O 2.663278 4.331174 2.867448 4.450356 2.361777 18 C 2.397483 3.954381 3.454113 4.631916 2.331392 19 C 2.873525 3.897448 3.482244 4.294660 1.409906 20 H 4.367495 5.089468 3.668146 4.431211 1.092892 21 O 4.015389 5.232106 2.647836 4.282831 2.504324 22 O 2.723383 4.296540 4.321821 5.419194 3.540300 23 H 3.666103 4.454233 4.488823 5.064480 2.234586 16 17 18 19 20 16 C 0.000000 17 O 1.408966 0.000000 18 C 2.279734 1.410235 0.000000 19 C 2.328173 2.358004 1.486035 0.000000 20 H 2.248108 3.334876 3.337873 2.230698 0.000000 21 O 1.220506 2.233325 3.406936 3.537054 2.936520 22 O 3.406432 2.233987 1.220533 2.502271 4.523959 23 H 3.352617 3.348629 2.252021 1.092575 2.689329 21 22 23 21 O 0.000000 22 O 4.437299 0.000000 23 H 4.542143 2.936179 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 -1.417551 1.327622 0.055202 2 6 0 -2.325064 0.589016 -0.704423 3 6 0 -2.277495 -0.803314 -0.614318 4 6 0 -1.318192 -1.377413 0.216098 5 6 0 -0.911779 -0.690468 1.473705 6 6 0 -1.016640 0.826171 1.399764 7 1 0 -1.296110 2.410080 -0.111521 8 1 0 -2.946136 1.075688 -1.470074 9 1 0 -2.870517 -1.425107 -1.300557 10 1 0 -1.107263 -2.458086 0.170362 11 1 0 0.131689 -0.993610 1.761666 12 1 0 -1.585204 -1.065035 2.295168 13 1 0 -0.048464 1.297704 1.720384 14 1 0 -1.799302 1.175909 2.130569 15 6 0 0.275304 0.687131 -1.113915 16 6 0 1.391713 1.157139 -0.246696 17 8 0 2.078749 0.039242 0.266599 18 6 0 1.454017 -1.121708 -0.234070 19 6 0 0.309417 -0.722214 -1.093487 20 1 0 -0.070930 1.303048 -1.947689 21 8 0 1.813072 2.250137 0.096011 22 8 0 1.942173 -2.185252 0.112742 23 1 0 -0.062104 -1.385370 -1.878290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198349 0.8831107 0.6770272 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7299459208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.003579 -0.000757 0.007287 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502407976462E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9989 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 -0.000357390 -0.000090818 0.000084301 2 6 -0.000075525 0.001493971 0.000008620 3 6 -0.000672462 -0.001195098 -0.000261369 4 6 0.001281990 0.000113957 0.000037506 5 6 -0.000566614 -0.000213891 0.000191854 6 6 -0.000051141 -0.000061450 0.000072512 7 1 -0.000335737 0.000235926 0.000148313 8 1 -0.000074241 0.000053098 0.000094168 9 1 0.000098761 -0.000008971 -0.000173247 10 1 -0.000468414 -0.000169370 -0.000015840 11 1 -0.000020735 0.000175821 0.000149509 12 1 -0.000029308 -0.000111824 -0.000122197 13 1 0.000115296 -0.000184348 -0.000173367 14 1 0.000300885 0.000189289 0.000155590 15 6 0.001262864 -0.000832963 -0.000845809 16 6 0.000005108 0.000279871 -0.000054612 17 8 -0.000049373 0.000001632 0.000275844 18 6 0.000097045 0.000028128 -0.000003344 19 6 -0.000863282 -0.000125262 0.000177405 20 1 -0.000522554 0.000383008 0.000287385 21 8 0.000221664 0.000149043 -0.000246603 22 8 0.000068340 -0.000119860 -0.000077400 23 1 0.000634822 0.000010109 0.000290781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493971 RMS 0.000422589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174207 RMS 0.000147029 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 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03857 0.00006 0.00199 0.00600 0.00829 Eigenvalues --- 0.00997 0.01135 0.01229 0.01351 0.01695 Eigenvalues --- 0.01728 0.02127 0.02151 0.02727 0.02887 Eigenvalues --- 0.02980 0.03204 0.03233 0.03325 0.03400 Eigenvalues --- 0.03468 0.03658 0.04315 0.04568 0.04940 Eigenvalues --- 0.05539 0.06151 0.06457 0.06976 0.07111 Eigenvalues --- 0.07266 0.08426 0.09882 0.10004 0.10443 Eigenvalues --- 0.11889 0.13838 0.14752 0.16855 0.22945 Eigenvalues --- 0.25009 0.25772 0.28312 0.30306 0.31770 Eigenvalues --- 0.32007 0.32101 0.33487 0.33925 0.34415 Eigenvalues --- 0.35214 0.35825 0.37161 0.37351 0.37720 Eigenvalues --- 0.38741 0.40745 0.40919 0.48786 0.57473 Eigenvalues --- 0.67316 1.18451 1.192721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D92 1 0.45126 0.44494 0.25648 0.22294 0.16477 D90 D108 D39 D83 A57 1 -0.14243 -0.13594 -0.12648 -0.12468 0.11922 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05980 -0.09281 0.00025 -0.03857 2 R2 0.02260 -0.01847 -0.00006 0.00006 3 R3 0.00677 -0.01157 -0.00078 0.00199 4 R4 -0.25252 0.44494 0.00024 0.00600 5 R5 0.05859 0.22294 -0.00025 0.00829 6 R6 -0.02741 0.06350 -0.00003 0.00997 7 R7 -0.00268 0.00367 -0.00010 0.01135 8 R8 0.03846 -0.08975 -0.00020 0.01229 9 R9 -0.00272 0.00288 -0.00021 0.01351 10 R10 0.23408 0.08638 -0.00005 0.01695 11 R11 0.01663 -0.01191 -0.00033 0.01728 12 R12 0.00676 -0.00202 -0.00008 0.02127 13 R13 -0.26310 0.45126 -0.00010 0.02151 14 R14 0.07690 0.25648 -0.00002 0.02727 15 R15 0.00068 0.00603 -0.00012 0.02887 16 R16 -0.00166 0.00023 0.00015 0.02980 17 R17 -0.00279 0.00273 -0.00010 0.03204 18 R18 -0.00153 0.00037 0.00016 0.03233 19 R19 -0.00283 0.00341 -0.00003 0.03325 20 R20 0.00567 -0.00871 -0.00007 0.03400 21 R21 0.05943 -0.11108 0.00008 0.03468 22 R22 0.01394 -0.02149 -0.00001 0.03658 23 R23 0.00094 0.00514 -0.00017 0.04315 24 R24 0.00045 -0.00023 -0.00013 0.04568 25 R25 0.00039 0.00481 0.00002 0.04940 26 R26 0.00619 -0.00627 0.00020 0.05539 27 R27 0.00044 -0.00007 -0.00002 0.06151 28 R28 0.01899 -0.01565 -0.00004 0.06457 29 A1 -0.04778 0.02487 0.00012 0.06976 30 A2 -0.01191 0.02413 0.00000 0.07111 31 A3 0.06993 -0.05171 0.00017 0.07266 32 A4 0.06040 -0.03865 0.00062 0.08426 33 A5 -0.00288 0.00849 0.00040 0.09882 34 A6 0.05418 -0.04227 0.00009 0.10004 35 A7 0.05450 -0.07152 0.00008 0.10443 36 A8 0.02956 -0.04722 -0.00014 0.11889 37 A9 0.03415 -0.02092 -0.00006 0.13838 38 A10 -0.02755 0.02090 0.00014 0.14752 39 A11 -0.00126 0.01529 -0.00009 0.16855 40 A12 0.03222 -0.03456 -0.00025 0.22945 41 A13 -0.00726 0.02358 0.00015 0.25009 42 A14 0.03420 -0.01795 -0.00039 0.25772 43 A15 -0.02130 -0.01225 -0.00015 0.28312 44 A16 -0.02388 -0.00106 -0.00007 0.30306 45 A17 0.07230 -0.03095 -0.00028 0.31770 46 A18 -0.04382 0.02115 0.00004 0.32007 47 A19 -0.01503 0.02373 -0.00010 0.32101 48 A20 0.07104 -0.05403 -0.00028 0.33487 49 A21 0.00080 0.00606 -0.00019 0.33925 50 A22 0.06497 -0.04692 0.00006 0.34415 51 A23 0.06322 -0.07805 0.00010 0.35214 52 A24 0.02211 -0.03808 -0.00004 0.35825 53 A25 0.02448 -0.01077 -0.00012 0.37161 54 A26 -0.01834 0.01497 0.00021 0.37351 55 A27 0.00151 0.00094 0.00016 0.37720 56 A28 0.00464 -0.01645 -0.00012 0.38741 57 A29 0.00323 0.01070 0.00014 0.40745 58 A30 0.00566 -0.01767 0.00000 0.40919 59 A31 0.00497 0.00587 0.00004 0.48786 60 A32 -0.01179 0.01880 -0.00012 0.57473 61 A33 -0.00227 -0.00102 0.00131 0.67316 62 A34 0.00498 -0.01494 0.00001 1.18451 63 A35 0.00084 0.00664 0.00021 1.19272 64 A36 0.00422 -0.01781 0.000001000.00000 65 A37 0.00534 0.00665 0.000001000.00000 66 A38 -0.00393 -0.04941 0.000001000.00000 67 A39 0.00762 -0.01062 0.000001000.00000 68 A40 0.15049 -0.08900 0.000001000.00000 69 A41 -0.00874 0.01545 0.000001000.00000 70 A42 -0.00441 0.02862 0.000001000.00000 71 A43 -0.07515 0.03778 0.000001000.00000 72 A44 0.00403 -0.01133 0.000001000.00000 73 A45 -0.00345 0.00602 0.000001000.00000 74 A46 -0.00057 0.00529 0.000001000.00000 75 A47 0.00960 -0.01066 0.000001000.00000 76 A48 0.00381 -0.01735 0.000001000.00000 77 A49 -0.00026 0.00576 0.000001000.00000 78 A50 -0.00355 0.01158 0.000001000.00000 79 A51 0.00083 -0.00871 0.000001000.00000 80 A52 -0.00830 -0.04638 0.000001000.00000 81 A53 0.16413 -0.07573 0.000001000.00000 82 A54 -0.00862 0.02431 0.000001000.00000 83 A55 -0.07439 0.01546 0.000001000.00000 84 A56 0.00208 0.02441 0.000001000.00000 85 A57 -0.14758 0.11922 0.000001000.00000 86 A58 -0.13140 0.06930 0.000001000.00000 87 A59 -0.16079 0.10750 0.000001000.00000 88 D1 -0.14008 0.10649 0.000001000.00000 89 D2 -0.16584 0.09906 0.000001000.00000 90 D3 0.03032 -0.05135 0.000001000.00000 91 D4 0.00455 -0.05879 0.000001000.00000 92 D5 -0.04521 0.03172 0.000001000.00000 93 D6 -0.07098 0.02429 0.000001000.00000 94 D7 -0.05205 0.00452 0.000001000.00000 95 D8 -0.07782 -0.00291 0.000001000.00000 96 D9 0.13347 -0.11414 0.000001000.00000 97 D10 0.12406 -0.09219 0.000001000.00000 98 D11 0.13199 -0.09317 0.000001000.00000 99 D12 -0.03064 0.03996 0.000001000.00000 100 D13 -0.04005 0.06191 0.000001000.00000 101 D14 -0.03211 0.06092 0.000001000.00000 102 D15 0.03191 -0.03479 0.000001000.00000 103 D16 0.02250 -0.01284 0.000001000.00000 104 D17 0.03044 -0.01383 0.000001000.00000 105 D18 0.04528 -0.02310 0.000001000.00000 106 D19 0.03586 -0.00115 0.000001000.00000 107 D20 0.04380 -0.00214 0.000001000.00000 108 D21 0.01827 0.00179 0.000001000.00000 109 D22 0.00947 -0.00543 0.000001000.00000 110 D23 -0.00847 -0.00352 0.000001000.00000 111 D24 -0.00444 0.00741 0.000001000.00000 112 D25 -0.01324 0.00019 0.000001000.00000 113 D26 -0.03119 0.00210 0.000001000.00000 114 D27 0.01345 -0.00658 0.000001000.00000 115 D28 0.00465 -0.01380 0.000001000.00000 116 D29 -0.01330 -0.01189 0.000001000.00000 117 D30 -0.03816 0.01645 0.000001000.00000 118 D31 -0.03082 -0.00894 0.000001000.00000 119 D32 -0.00150 -0.02399 0.000001000.00000 120 D33 -0.00141 0.01343 0.000001000.00000 121 D34 -0.01936 -0.01699 0.000001000.00000 122 D35 0.06543 -0.06787 0.000001000.00000 123 D36 0.02088 0.02584 0.000001000.00000 124 D37 0.00294 -0.00458 0.000001000.00000 125 D38 0.08773 -0.05546 0.000001000.00000 126 D39 0.15094 -0.12648 0.000001000.00000 127 D40 -0.02769 0.03164 0.000001000.00000 128 D41 0.03945 -0.04270 0.000001000.00000 129 D42 0.17478 -0.09764 0.000001000.00000 130 D43 -0.00385 0.06049 0.000001000.00000 131 D44 0.06330 -0.01385 0.000001000.00000 132 D45 0.10460 -0.03519 0.000001000.00000 133 D46 0.15690 -0.06472 0.000001000.00000 134 D47 -0.14520 0.11186 0.000001000.00000 135 D48 -0.13705 0.08594 0.000001000.00000 136 D49 -0.14629 0.08761 0.000001000.00000 137 D50 0.02761 -0.04222 0.000001000.00000 138 D51 0.03577 -0.06814 0.000001000.00000 139 D52 0.02652 -0.06647 0.000001000.00000 140 D53 -0.03260 0.02475 0.000001000.00000 141 D54 -0.02445 -0.00117 0.000001000.00000 142 D55 -0.03370 0.00049 0.000001000.00000 143 D56 -0.04506 0.01508 0.000001000.00000 144 D57 -0.03691 -0.01085 0.000001000.00000 145 D58 -0.04616 -0.00918 0.000001000.00000 146 D59 -0.01069 -0.00668 0.000001000.00000 147 D60 -0.02293 -0.00046 0.000001000.00000 148 D61 0.00638 0.00752 0.000001000.00000 149 D62 0.01009 -0.01037 0.000001000.00000 150 D63 -0.00215 -0.00415 0.000001000.00000 151 D64 0.02717 0.00383 0.000001000.00000 152 D65 -0.01142 0.00391 0.000001000.00000 153 D66 -0.02366 0.01013 0.000001000.00000 154 D67 0.00565 0.01811 0.000001000.00000 155 D68 0.02827 0.01148 0.000001000.00000 156 D69 -0.00345 0.02752 0.000001000.00000 157 D70 0.00641 0.00625 0.000001000.00000 158 D71 0.01748 -0.01148 0.000001000.00000 159 D72 0.00809 -0.01290 0.000001000.00000 160 D73 -0.00267 0.02689 0.000001000.00000 161 D74 0.00839 0.00916 0.000001000.00000 162 D75 -0.00099 0.00773 0.000001000.00000 163 D76 0.00841 0.02978 0.000001000.00000 164 D77 0.01947 0.01205 0.000001000.00000 165 D78 0.01009 0.01062 0.000001000.00000 166 D79 0.00212 0.00353 0.000001000.00000 167 D80 -0.00213 0.01513 0.000001000.00000 168 D81 -0.00182 0.03001 0.000001000.00000 169 D82 -0.00606 0.04162 0.000001000.00000 170 D83 0.17668 -0.12468 0.000001000.00000 171 D84 0.17244 -0.11307 0.000001000.00000 172 D85 -0.00331 0.01111 0.000001000.00000 173 D86 0.00904 0.05689 0.000001000.00000 174 D87 0.17951 -0.08884 0.000001000.00000 175 D88 -0.00836 -0.04248 0.000001000.00000 176 D89 0.00399 0.00330 0.000001000.00000 177 D90 0.17446 -0.14243 0.000001000.00000 178 D91 -0.17168 0.11898 0.000001000.00000 179 D92 -0.15934 0.16477 0.000001000.00000 180 D93 0.01114 0.01904 0.000001000.00000 181 D94 -0.08449 0.10705 0.000001000.00000 182 D95 0.10408 -0.07120 0.000001000.00000 183 D96 -0.00127 -0.05233 0.000001000.00000 184 D97 0.00208 -0.06150 0.000001000.00000 185 D98 0.00356 0.05482 0.000001000.00000 186 D99 -0.00296 0.06247 0.000001000.00000 187 D100 -0.00020 -0.01509 0.000001000.00000 188 D101 -0.00487 -0.03577 0.000001000.00000 189 D102 -0.18962 0.09810 0.000001000.00000 190 D103 0.00808 -0.02481 0.000001000.00000 191 D104 0.00341 -0.04549 0.000001000.00000 192 D105 -0.18134 0.08838 0.000001000.00000 193 D106 -0.11502 0.02754 0.000001000.00000 194 D107 -0.10826 0.06559 0.000001000.00000 195 D108 0.08340 -0.13594 0.000001000.00000 196 D109 0.09016 -0.09788 0.000001000.00000 RFO step: Lambda0=1.623044357D-06 Lambda=-3.20916257D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03281881 RMS(Int)= 0.00066235 Iteration 2 RMS(Cart)= 0.00078727 RMS(Int)= 0.00019064 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00019064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63625 -0.00007 0.00000 0.00649 0.00654 2.64279 R2 2.81565 0.00026 0.00000 -0.00078 -0.00076 2.81489 R3 2.08235 0.00017 0.00000 0.00051 0.00051 2.08286 R4 4.07183 0.00057 0.00000 0.01134 0.01107 4.08290 R5 4.56108 0.00017 0.00000 -0.02783 -0.02775 4.53334 R6 2.63816 0.00117 0.00000 -0.00297 -0.00289 2.63527 R7 2.07767 0.00000 0.00000 -0.00005 -0.00005 2.07762 R8 2.63171 0.00042 0.00000 0.00842 0.00842 2.64013 R9 2.07803 0.00006 0.00000 -0.00008 -0.00008 2.07795 R10 4.94385 0.00013 0.00000 0.05013 0.05008 4.99394 R11 2.81477 0.00000 0.00000 -0.00120 -0.00122 2.81354 R12 2.08251 0.00009 0.00000 0.00017 0.00017 2.08268 R13 4.13734 0.00010 0.00000 -0.02541 -0.02557 4.11177 R14 4.61507 -0.00010 0.00000 -0.00964 -0.00946 4.60560 R15 2.87627 0.00016 0.00000 0.00073 0.00072 2.87699 R16 2.12428 -0.00004 0.00000 0.00068 0.00068 2.12495 R17 2.12844 -0.00003 0.00000 -0.00079 -0.00079 2.12765 R18 2.12332 -0.00002 0.00000 0.00014 0.00014 2.12346 R19 2.12873 -0.00004 0.00000 -0.00041 -0.00041 2.12832 R20 2.81521 0.00013 0.00000 -0.00250 -0.00262 2.81260 R21 2.66434 0.00016 0.00000 -0.00571 -0.00589 2.65845 R22 2.06527 0.00018 0.00000 0.00195 0.00217 2.06744 R23 2.66256 0.00011 0.00000 0.00015 0.00018 2.66274 R24 2.30642 0.00013 0.00000 0.00017 0.00017 2.30659 R25 2.66496 0.00013 0.00000 -0.00114 -0.00101 2.66395 R26 2.80820 0.00015 0.00000 0.00253 0.00259 2.81079 R27 2.30647 0.00011 0.00000 0.00019 0.00019 2.30667 R28 2.06467 -0.00031 0.00000 0.00047 0.00058 2.06525 A1 2.08085 0.00009 0.00000 0.00513 0.00522 2.08607 A2 2.10528 -0.00016 0.00000 -0.00381 -0.00368 2.10160 A3 1.62909 0.00001 0.00000 -0.01238 -0.01253 1.61656 A4 1.47636 -0.00003 0.00000 -0.03034 -0.03044 1.44591 A5 2.02359 0.00004 0.00000 -0.00076 -0.00094 2.02265 A6 1.74995 -0.00009 0.00000 -0.00034 -0.00032 1.74963 A7 2.20843 -0.00006 0.00000 0.00755 0.00712 2.21555 A8 1.69443 0.00013 0.00000 0.01155 0.01159 1.70602 A9 1.39282 0.00008 0.00000 0.02175 0.02201 1.41483 A10 2.06091 -0.00015 0.00000 -0.00049 -0.00076 2.06015 A11 2.10867 0.00002 0.00000 -0.00295 -0.00286 2.10581 A12 2.10095 0.00013 0.00000 0.00092 0.00095 2.10190 A13 2.06360 -0.00015 0.00000 -0.00155 -0.00158 2.06201 A14 2.10051 0.00010 0.00000 0.00316 0.00318 2.10369 A15 1.79216 0.00001 0.00000 0.02355 0.02303 1.81520 A16 2.10656 0.00004 0.00000 -0.00141 -0.00142 2.10514 A17 1.60016 0.00004 0.00000 -0.00234 -0.00219 1.59797 A18 2.09588 0.00001 0.00000 0.00050 0.00052 2.09639 A19 2.10755 -0.00014 0.00000 -0.00522 -0.00517 2.10238 A20 1.60285 0.00000 0.00000 0.00781 0.00758 1.61043 A21 2.02092 0.00008 0.00000 0.00178 0.00171 2.02263 A22 1.73571 0.00009 0.00000 0.00015 0.00020 1.73591 A23 2.19597 0.00003 0.00000 -0.00124 -0.00166 2.19430 A24 1.69749 0.00005 0.00000 -0.00027 -0.00017 1.69732 A25 1.43313 0.00004 0.00000 -0.01679 -0.01651 1.41662 A26 1.98202 0.00007 0.00000 -0.00024 -0.00050 1.98153 A27 1.92324 0.00004 0.00000 -0.00116 -0.00110 1.92213 A28 1.87473 -0.00003 0.00000 0.00222 0.00229 1.87702 A29 1.92315 -0.00017 0.00000 -0.00598 -0.00604 1.91711 A30 1.90246 0.00010 0.00000 0.00517 0.00538 1.90784 A31 1.85302 0.00000 0.00000 0.00038 0.00035 1.85337 A32 1.97984 0.00009 0.00000 0.00110 0.00088 1.98071 A33 1.92635 0.00006 0.00000 -0.00100 -0.00091 1.92544 A34 1.86921 -0.00005 0.00000 0.00131 0.00135 1.87056 A35 1.92297 -0.00013 0.00000 -0.00247 -0.00256 1.92041 A36 1.90256 0.00006 0.00000 0.00196 0.00219 1.90476 A37 1.85799 -0.00002 0.00000 -0.00085 -0.00089 1.85710 A38 1.75090 0.00013 0.00000 -0.00423 -0.00401 1.74689 A39 1.88418 -0.00001 0.00000 0.00057 0.00003 1.88421 A40 1.56832 -0.00023 0.00000 -0.02105 -0.02082 1.54750 A41 1.86377 0.00002 0.00000 0.00324 0.00311 1.86688 A42 2.09869 -0.00018 0.00000 -0.00044 -0.00070 2.09799 A43 2.19206 0.00022 0.00000 0.01092 0.01100 2.20306 A44 1.90410 0.00001 0.00000 -0.00020 -0.00070 1.90340 A45 2.35281 -0.00006 0.00000 -0.00050 -0.00033 2.35247 A46 2.02627 0.00005 0.00000 0.00073 0.00090 2.02717 A47 1.88369 -0.00001 0.00000 -0.00179 -0.00207 1.88162 A48 1.90205 0.00003 0.00000 0.00117 0.00098 1.90302 A49 2.02560 0.00004 0.00000 0.00049 0.00058 2.02618 A50 2.35554 -0.00007 0.00000 -0.00165 -0.00156 2.35398 A51 1.86484 0.00008 0.00000 0.00398 0.00348 1.86832 A52 1.71754 0.00009 0.00000 0.01513 0.01539 1.73294 A53 1.56602 -0.00003 0.00000 0.00696 0.00712 1.57314 A54 1.87103 -0.00004 0.00000 -0.00221 -0.00239 1.86864 A55 2.19949 0.00005 0.00000 -0.00498 -0.00491 2.19458 A56 2.11082 -0.00007 0.00000 -0.00508 -0.00527 2.10555 A57 1.10337 0.00020 0.00000 0.01750 0.01731 1.12068 A58 1.37543 0.00014 0.00000 -0.02270 -0.02294 1.35249 A59 1.11175 0.00009 0.00000 -0.00813 -0.00829 1.10346 D1 -0.60597 -0.00002 0.00000 -0.00216 -0.00220 -0.60816 D2 2.70527 0.00002 0.00000 0.01445 0.01454 2.71981 D3 2.95414 0.00004 0.00000 -0.00351 -0.00364 2.95050 D4 -0.01780 0.00007 0.00000 0.01310 0.01310 -0.00471 D5 1.20429 -0.00009 0.00000 -0.00885 -0.00900 1.19529 D6 -1.76765 -0.00006 0.00000 0.00776 0.00774 -1.75991 D7 1.64919 -0.00008 0.00000 -0.01099 -0.01141 1.63778 D8 -1.32276 -0.00005 0.00000 0.00562 0.00533 -1.31743 D9 0.62260 0.00002 0.00000 -0.02515 -0.02508 0.59752 D10 2.79021 -0.00005 0.00000 -0.02836 -0.02851 2.76170 D11 -1.47729 -0.00008 0.00000 -0.02916 -0.02928 -1.50658 D12 -2.91844 -0.00009 0.00000 -0.02466 -0.02444 -2.94288 D13 -0.75083 -0.00015 0.00000 -0.02787 -0.02786 -0.77870 D14 1.26485 -0.00018 0.00000 -0.02868 -0.02864 1.23621 D15 -1.11816 0.00002 0.00000 -0.01178 -0.01154 -1.12970 D16 1.04944 -0.00004 0.00000 -0.01499 -0.01497 1.03448 D17 3.06513 -0.00007 0.00000 -0.01579 -0.01574 3.04938 D18 -1.23198 0.00002 0.00000 0.00890 0.00938 -1.22259 D19 0.93563 -0.00004 0.00000 0.00569 0.00595 0.94159 D20 2.95131 -0.00007 0.00000 0.00489 0.00518 2.95649 D21 -2.93407 -0.00030 0.00000 -0.04733 -0.04717 -2.98123 D22 -0.98686 -0.00023 0.00000 -0.04536 -0.04542 -1.03228 D23 1.24134 -0.00008 0.00000 -0.04201 -0.04189 1.19944 D24 -0.83090 -0.00022 0.00000 -0.04513 -0.04486 -0.87576 D25 1.11631 -0.00015 0.00000 -0.04316 -0.04312 1.07319 D26 -2.93868 0.00000 0.00000 -0.03981 -0.03959 -2.97826 D27 1.22978 -0.00016 0.00000 -0.04287 -0.04274 1.18704 D28 -3.10620 -0.00009 0.00000 -0.04090 -0.04099 3.13599 D29 -0.87800 0.00006 0.00000 -0.03755 -0.03746 -0.91546 D30 -1.89206 -0.00008 0.00000 -0.03235 -0.03224 -1.92429 D31 0.24937 -0.00001 0.00000 -0.04783 -0.04781 0.20156 D32 2.25354 0.00009 0.00000 -0.03175 -0.03138 2.22216 D33 -0.01242 0.00005 0.00000 0.01745 0.01740 0.00498 D34 -2.98585 0.00008 0.00000 0.01631 0.01642 -2.96944 D35 -1.24763 0.00018 0.00000 0.02940 0.02956 -1.21806 D36 2.96030 0.00001 0.00000 0.00053 0.00032 2.96062 D37 -0.01313 0.00004 0.00000 -0.00062 -0.00066 -0.01379 D38 1.72510 0.00014 0.00000 0.01248 0.01248 1.73758 D39 0.59029 0.00003 0.00000 -0.00589 -0.00581 0.58448 D40 -2.92820 -0.00012 0.00000 -0.01456 -0.01437 -2.94257 D41 -1.19045 -0.00008 0.00000 -0.01082 -0.01068 -1.20112 D42 -2.72007 0.00001 0.00000 -0.00428 -0.00436 -2.72443 D43 0.04462 -0.00015 0.00000 -0.01295 -0.01292 0.03170 D44 1.78237 -0.00010 0.00000 -0.00921 -0.00923 1.77315 D45 1.01522 -0.00018 0.00000 -0.03339 -0.03349 0.98173 D46 3.13844 -0.00006 0.00000 -0.02669 -0.02666 3.11178 D47 -0.52186 -0.00018 0.00000 -0.02221 -0.02230 -0.54415 D48 -2.68890 -0.00003 0.00000 -0.01325 -0.01313 -2.70203 D49 1.58304 -0.00003 0.00000 -0.01433 -0.01424 1.56880 D50 2.97866 0.00001 0.00000 -0.01251 -0.01269 2.96598 D51 0.81162 0.00016 0.00000 -0.00354 -0.00352 0.80810 D52 -1.19962 0.00016 0.00000 -0.00462 -0.00463 -1.20426 D53 1.18331 -0.00012 0.00000 -0.01277 -0.01308 1.17022 D54 -0.98374 0.00003 0.00000 -0.00381 -0.00392 -0.98766 D55 -2.99498 0.00003 0.00000 -0.00489 -0.00503 -3.00001 D56 1.24638 -0.00012 0.00000 0.00988 0.00957 1.25595 D57 -0.92067 0.00003 0.00000 0.01885 0.01873 -0.90193 D58 -2.93191 0.00002 0.00000 0.01777 0.01762 -2.91429 D59 1.08497 0.00007 0.00000 -0.04066 -0.04066 1.04431 D60 3.02095 0.00008 0.00000 -0.03619 -0.03631 2.98464 D61 -1.14571 0.00001 0.00000 -0.03889 -0.03895 -1.18465 D62 -1.02541 0.00005 0.00000 -0.04285 -0.04285 -1.06826 D63 0.91057 0.00006 0.00000 -0.03839 -0.03850 0.87207 D64 3.02710 -0.00001 0.00000 -0.04108 -0.04114 2.98596 D65 -3.08076 -0.00006 0.00000 -0.04467 -0.04463 -3.12540 D66 -1.14478 -0.00006 0.00000 -0.04021 -0.04028 -1.18507 D67 0.97174 -0.00012 0.00000 -0.04290 -0.04292 0.92882 D68 -0.13943 -0.00001 0.00000 -0.05001 -0.05004 -0.18947 D69 -2.16771 -0.00014 0.00000 -0.03963 -0.03981 -2.20752 D70 -0.06751 0.00016 0.00000 0.03491 0.03493 -0.03258 D71 -2.23695 0.00013 0.00000 0.03733 0.03746 -2.19950 D72 2.01338 0.00019 0.00000 0.03862 0.03871 2.05209 D73 2.09958 0.00013 0.00000 0.02856 0.02845 2.12804 D74 -0.06986 0.00010 0.00000 0.03097 0.03099 -0.03888 D75 -2.10271 0.00016 0.00000 0.03227 0.03224 -2.07047 D76 -2.15670 0.00009 0.00000 0.02864 0.02856 -2.12814 D77 1.95703 0.00006 0.00000 0.03105 0.03109 1.98813 D78 -0.07582 0.00012 0.00000 0.03235 0.03235 -0.04347 D79 1.97154 -0.00003 0.00000 -0.04797 -0.04846 1.92308 D80 -1.16811 -0.00006 0.00000 -0.06953 -0.06993 -1.23804 D81 0.00854 -0.00008 0.00000 -0.04793 -0.04787 -0.03933 D82 -3.13110 -0.00011 0.00000 -0.06949 -0.06935 3.08274 D83 -2.63742 -0.00026 0.00000 -0.07554 -0.07561 -2.71302 D84 0.50612 -0.00029 0.00000 -0.09710 -0.09708 0.40904 D85 -0.05683 0.00001 0.00000 0.05035 0.05041 -0.00642 D86 -1.88411 -0.00011 0.00000 0.03271 0.03272 -1.85139 D87 1.72965 0.00005 0.00000 0.06044 0.06030 1.78996 D88 1.81284 0.00016 0.00000 0.04720 0.04723 1.86007 D89 -0.01445 0.00004 0.00000 0.02956 0.02954 0.01510 D90 -2.68387 0.00021 0.00000 0.05730 0.05713 -2.62674 D91 -1.85843 0.00020 0.00000 0.07238 0.07263 -1.78580 D92 2.59747 0.00008 0.00000 0.05473 0.05495 2.65242 D93 -0.07195 0.00025 0.00000 0.08247 0.08253 0.01058 D94 -1.77819 0.00001 0.00000 0.01751 0.01705 -1.76114 D95 1.95773 -0.00012 0.00000 -0.01238 -0.01306 1.94467 D96 0.00140 0.00009 0.00000 0.04667 0.04644 0.04784 D97 3.14145 0.00011 0.00000 0.06370 0.06342 -3.07832 D98 -0.01043 -0.00006 0.00000 -0.02812 -0.02796 -0.03839 D99 3.13170 -0.00013 0.00000 -0.03198 -0.03173 3.09998 D100 -1.91512 -0.00010 0.00000 -0.01159 -0.01118 -1.92630 D101 0.01587 0.00001 0.00000 -0.00205 -0.00209 0.01378 D102 2.71420 -0.00011 0.00000 -0.02810 -0.02792 2.68628 D103 1.22579 -0.00001 0.00000 -0.00670 -0.00641 1.21938 D104 -3.12641 0.00010 0.00000 0.00285 0.00268 -3.12373 D105 -0.42808 -0.00002 0.00000 -0.02321 -0.02314 -0.45123 D106 -1.41678 -0.00003 0.00000 -0.00061 -0.00030 -1.41708 D107 -1.93357 -0.00009 0.00000 -0.00909 -0.00855 -1.94212 D108 2.25601 0.00014 0.00000 0.02991 0.02999 2.28600 D109 1.73921 0.00008 0.00000 0.02143 0.02174 1.76095 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.237848 0.001800 NO RMS Displacement 0.032821 0.001200 NO Predicted change in Energy=-1.828416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393025 1.355686 0.152715 2 6 0 -2.332407 0.698430 -0.648154 3 6 0 -2.332099 -0.696094 -0.648720 4 6 0 -1.398297 -1.355224 0.154671 5 6 0 -0.978809 -0.760918 1.453725 6 6 0 -0.999513 0.761364 1.460676 7 1 0 -1.235214 2.441745 0.050643 8 1 0 -2.927960 1.255442 -1.385577 9 1 0 -2.936986 -1.254557 -1.377665 10 1 0 -1.235109 -2.439817 0.046661 11 1 0 0.045347 -1.129994 1.735391 12 1 0 -1.680210 -1.146445 2.245598 13 1 0 0.000524 1.158432 1.784620 14 1 0 -1.745848 1.116931 2.225541 15 6 0 0.259039 0.704367 -1.077960 16 6 0 1.402691 1.134109 -0.227901 17 8 0 2.040489 -0.007577 0.296715 18 6 0 1.394125 -1.143533 -0.231563 19 6 0 0.262544 -0.702365 -1.090206 20 1 0 -0.110415 1.356955 -1.874551 21 8 0 1.888743 2.210748 0.079430 22 8 0 1.858944 -2.224779 0.092162 23 1 0 -0.097038 -1.334549 -1.905947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398504 0.000000 3 C 2.394569 1.394524 0.000000 4 C 2.710916 2.394699 1.397095 0.000000 5 C 2.518772 2.894791 2.501174 1.488863 0.000000 6 C 1.489574 2.495541 2.889553 2.518853 1.522438 7 H 1.102201 2.175155 3.396807 3.801893 3.505914 8 H 2.175412 1.099428 2.169448 3.395263 3.990807 9 H 3.396947 2.170682 1.099605 2.173879 3.477773 10 H 3.800267 3.396383 2.174284 1.102106 2.205498 11 H 3.279083 3.831205 3.394776 2.152560 1.124477 12 H 3.274644 3.493239 3.000808 2.120151 1.125903 13 H 2.154994 3.401845 3.847276 3.306342 2.180020 14 H 2.116151 2.962654 3.448496 3.243586 2.170338 15 C 2.160577 2.626853 2.976497 2.916857 3.176280 16 C 2.830194 3.783832 4.180358 3.766786 3.477145 17 O 3.697059 4.529177 4.526305 3.696158 3.319994 18 C 3.763239 4.177728 3.776104 2.826944 2.935542 19 C 2.919134 2.981847 2.631943 2.175854 2.831250 20 H 2.398938 2.622014 3.263979 3.623852 4.039421 21 O 3.392124 4.542531 5.176431 4.850408 4.352280 22 O 4.837221 5.163395 4.522237 3.371892 3.471252 23 H 3.626988 3.272907 2.642677 2.437181 3.520507 6 7 8 9 10 6 C 0.000000 7 H 2.206225 0.000000 8 H 3.473352 2.517028 0.000000 9 H 3.984208 4.312626 2.510029 0.000000 10 H 3.507492 4.881564 4.309524 2.515935 0.000000 11 H 2.178173 4.151570 4.926592 4.312881 2.491388 12 H 2.172369 4.229770 4.528949 3.836562 2.589643 13 H 1.123689 2.486084 4.316894 4.944848 4.182665 14 H 1.126261 2.597318 3.802204 4.475027 4.202241 15 C 2.834056 2.554412 3.248888 3.760556 3.658298 16 C 2.959868 2.957371 4.484359 5.085320 4.450429 17 O 3.344800 4.097556 5.395444 5.397571 4.087525 18 C 3.495970 4.455029 5.076145 4.481562 2.944593 19 C 3.200358 3.664731 3.754940 3.259531 2.560111 20 H 3.502708 2.479580 2.861462 3.880258 4.401303 21 O 3.514339 3.132619 5.124401 6.117118 5.602435 22 O 4.354384 5.599285 6.100009 5.109077 3.101851 23 H 4.067120 4.402737 3.872074 2.889773 2.515850 11 12 13 14 15 11 H 0.000000 12 H 1.799480 0.000000 13 H 2.289395 2.889606 0.000000 14 H 2.915013 2.264417 1.801652 0.000000 15 C 3.365337 4.269921 2.909874 3.886245 0.000000 16 C 3.289843 4.563267 2.452938 3.991613 1.488361 17 O 2.703738 4.351869 2.781168 4.395593 2.360120 18 C 2.385014 3.948147 3.362463 4.583284 2.327991 19 C 2.866015 3.885755 3.434508 4.282250 1.406790 20 H 4.386441 5.070197 3.666231 4.420748 1.094040 21 O 4.159432 5.357281 2.753255 4.360331 2.502933 22 O 2.681025 4.280853 4.214767 5.358439 3.536776 23 H 3.649858 4.447150 4.454746 5.079127 2.229245 16 17 18 19 20 16 C 0.000000 17 O 1.409062 0.000000 18 C 2.277661 1.409702 0.000000 19 C 2.327261 2.359528 1.487404 0.000000 20 H 2.247355 3.347049 3.348953 2.234971 0.000000 21 O 1.220594 2.234101 3.404785 3.535365 2.922950 22 O 3.404811 2.234007 1.220635 2.502845 4.535985 23 H 3.340554 3.343890 2.250248 1.092881 2.691720 21 22 23 21 O 0.000000 22 O 4.435646 0.000000 23 H 4.522630 2.934420 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 -1.369404 1.356934 0.137559 2 6 0 -2.305071 0.700796 -0.668558 3 6 0 -2.304385 -0.693725 -0.671495 4 6 0 -1.373955 -1.353977 0.134880 5 6 0 -0.960354 -0.761773 1.436779 6 6 0 -0.981498 0.760489 1.446227 7 1 0 -1.211438 2.443207 0.038031 8 1 0 -2.897520 1.258907 -1.407650 9 1 0 -2.905904 -1.251105 -1.404047 10 1 0 -1.210000 -2.438341 0.025745 11 1 0 0.062651 -1.131060 1.722326 12 1 0 -1.665133 -1.148831 2.224896 13 1 0 0.016995 1.157267 1.775250 14 1 0 -1.731292 1.114559 2.208401 15 6 0 0.288241 0.708144 -1.086932 16 6 0 1.428021 1.136738 -0.231112 17 8 0 2.063810 -0.005673 0.294367 18 6 0 1.420085 -1.140897 -0.238686 19 6 0 0.292180 -0.698565 -1.101555 20 1 0 -0.077875 1.361990 -1.884032 21 8 0 1.912425 2.212979 0.080189 22 8 0 1.883765 -2.222571 0.085244 23 1 0 -0.063635 -1.329453 -1.919947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202553 0.8797685 0.6752649 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5637695539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.016981 0.000566 0.014315 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502204381457E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9989 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 -0.002494984 -0.001669477 -0.001396778 2 6 0.002929150 0.002731409 0.001147749 3 6 0.001297456 -0.002858486 0.002547551 4 6 -0.000534928 0.001258059 -0.002945654 5 6 0.000018092 0.000340616 0.000108746 6 6 -0.000554486 -0.000212777 -0.000071112 7 1 -0.000053089 -0.000058283 -0.000062153 8 1 -0.000449766 0.000127143 0.000459367 9 1 -0.000030721 0.000076926 0.000147472 10 1 -0.000396824 -0.000102974 0.000150574 11 1 -0.000265025 -0.000205351 0.000398072 12 1 -0.000237624 0.000203624 -0.000113989 13 1 0.000215873 -0.000040531 -0.000337511 14 1 0.000151930 0.000000717 0.000179182 15 6 -0.000110214 0.005227196 -0.000876229 16 6 0.000191697 0.001072339 0.000432323 17 8 0.000753845 -0.000122014 -0.000517789 18 6 0.000577324 -0.000922376 -0.000079855 19 6 -0.001297635 -0.003539908 -0.000172214 20 1 0.001098117 -0.000809923 -0.000337443 21 8 -0.000600388 -0.000172736 0.000636793 22 8 -0.000141048 0.000064568 0.000110380 23 1 -0.000066753 -0.000387764 0.000592520 ------------------------------------------------------------------- Cartesian Forces: Max 0.005227196 RMS 0.001239635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003380005 RMS 0.000471876 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 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03858 -0.00206 0.00355 0.00558 0.00832 Eigenvalues --- 0.01006 0.01183 0.01285 0.01357 0.01694 Eigenvalues --- 0.01727 0.02125 0.02160 0.02721 0.02889 Eigenvalues --- 0.02981 0.03205 0.03232 0.03325 0.03405 Eigenvalues --- 0.03470 0.03658 0.04324 0.04579 0.04950 Eigenvalues --- 0.05547 0.06153 0.06460 0.06976 0.07112 Eigenvalues --- 0.07272 0.08421 0.09882 0.09997 0.10393 Eigenvalues --- 0.11890 0.13837 0.14754 0.16855 0.23000 Eigenvalues --- 0.24984 0.25783 0.28309 0.30322 0.31782 Eigenvalues --- 0.32007 0.32102 0.33519 0.33928 0.34426 Eigenvalues --- 0.35220 0.35826 0.37194 0.37351 0.37727 Eigenvalues --- 0.38753 0.40781 0.40909 0.48885 0.57513 Eigenvalues --- 0.67348 1.18450 1.192721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D92 1 0.45144 0.44456 0.25719 0.22106 0.16553 D90 D108 D39 D83 A57 1 -0.14276 -0.13679 -0.12632 -0.12539 0.12012 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05784 -0.09008 0.00003 -0.03858 2 R2 0.02272 -0.01921 0.00093 -0.00206 3 R3 0.00666 -0.01155 -0.00059 0.00355 4 R4 -0.25206 0.44456 -0.00047 0.00558 5 R5 0.06479 0.22106 0.00006 0.00832 6 R6 -0.02691 0.06299 0.00012 0.01006 7 R7 -0.00265 0.00364 0.00055 0.01183 8 R8 0.03730 -0.09001 0.00099 0.01285 9 R9 -0.00269 0.00290 0.00035 0.01357 10 R10 0.22938 0.08416 0.00008 0.01694 11 R11 0.01646 -0.01119 -0.00001 0.01727 12 R12 0.00669 -0.00205 0.00010 0.02125 13 R13 -0.25781 0.45144 -0.00054 0.02160 14 R14 0.07994 0.25719 0.00030 0.02721 15 R15 0.00041 0.00636 -0.00001 0.02889 16 R16 -0.00173 0.00028 -0.00014 0.02981 17 R17 -0.00267 0.00271 -0.00006 0.03205 18 R18 -0.00154 0.00033 0.00007 0.03232 19 R19 -0.00276 0.00339 0.00006 0.03325 20 R20 0.00554 -0.00814 -0.00036 0.03405 21 R21 0.05986 -0.11222 0.00025 0.03470 22 R22 0.01301 -0.01989 -0.00033 0.03658 23 R23 0.00080 0.00552 0.00058 0.04324 24 R24 0.00044 -0.00019 0.00066 0.04579 25 R25 0.00067 0.00463 -0.00035 0.04950 26 R26 0.00610 -0.00703 0.00008 0.05547 27 R27 0.00043 -0.00005 -0.00019 0.06153 28 R28 0.01907 -0.01632 -0.00023 0.06460 29 A1 -0.04764 0.02400 0.00014 0.06976 30 A2 -0.01095 0.02313 0.00007 0.07112 31 A3 0.07122 -0.05141 0.00015 0.07272 32 A4 0.06398 -0.03758 0.00009 0.08421 33 A5 -0.00357 0.00993 -0.00007 0.09882 34 A6 0.05421 -0.04249 0.00033 0.09997 35 A7 0.05413 -0.07278 -0.00016 0.10393 36 A8 0.02753 -0.04675 -0.00022 0.11890 37 A9 0.03013 -0.02042 0.00030 0.13837 38 A10 -0.02747 0.02160 -0.00013 0.14754 39 A11 -0.00068 0.01484 -0.00020 0.16855 40 A12 0.03216 -0.03472 0.00122 0.23000 41 A13 -0.00649 0.02217 -0.00031 0.24984 42 A14 0.03250 -0.01626 -0.00015 0.25783 43 A15 -0.02483 -0.01192 0.00069 0.28309 44 A16 -0.02304 -0.00139 0.00019 0.30322 45 A17 0.07116 -0.03109 0.00004 0.31782 46 A18 -0.04465 0.02211 0.00008 0.32007 47 A19 -0.01494 0.02487 0.00021 0.32102 48 A20 0.07022 -0.05427 0.00184 0.33519 49 A21 0.00080 0.00544 0.00083 0.33928 50 A22 0.06435 -0.04654 0.00114 0.34426 51 A23 0.06264 -0.07744 -0.00071 0.35220 52 A24 0.02186 -0.03892 0.00063 0.35826 53 A25 0.02682 -0.01080 -0.00196 0.37194 54 A26 -0.01842 0.01577 -0.00038 0.37351 55 A27 0.00158 0.00110 0.00042 0.37727 56 A28 0.00452 -0.01691 -0.00054 0.38753 57 A29 0.00399 0.01015 -0.00179 0.40781 58 A30 0.00507 -0.01755 0.00025 0.40909 59 A31 0.00484 0.00599 -0.00349 0.48885 60 A32 -0.01152 0.01766 0.00228 0.57513 61 A33 -0.00212 -0.00087 0.00225 0.67348 62 A34 0.00457 -0.01429 -0.00009 1.18450 63 A35 0.00109 0.00705 0.00017 1.19272 64 A36 0.00378 -0.01749 0.000001000.00000 65 A37 0.00548 0.00639 0.000001000.00000 66 A38 -0.00470 -0.04843 0.000001000.00000 67 A39 0.00722 -0.00984 0.000001000.00000 68 A40 0.15228 -0.08915 0.000001000.00000 69 A41 -0.00803 0.01428 0.000001000.00000 70 A42 -0.00136 0.02544 0.000001000.00000 71 A43 -0.07489 0.03720 0.000001000.00000 72 A44 0.00373 -0.01004 0.000001000.00000 73 A45 -0.00317 0.00537 0.000001000.00000 74 A46 -0.00058 0.00483 0.000001000.00000 75 A47 0.00973 -0.01006 0.000001000.00000 76 A48 0.00431 -0.01789 0.000001000.00000 77 A49 -0.00069 0.00605 0.000001000.00000 78 A50 -0.00364 0.01187 0.000001000.00000 79 A51 0.00100 -0.00981 0.000001000.00000 80 A52 -0.01056 -0.04764 0.000001000.00000 81 A53 0.16367 -0.07537 0.000001000.00000 82 A54 -0.00939 0.02626 0.000001000.00000 83 A55 -0.07430 0.01555 0.000001000.00000 84 A56 -0.00061 0.02690 0.000001000.00000 85 A57 -0.15000 0.12012 0.000001000.00000 86 A58 -0.12736 0.06911 0.000001000.00000 87 A59 -0.15941 0.10726 0.000001000.00000 88 D1 -0.14014 0.10671 0.000001000.00000 89 D2 -0.16770 0.10011 0.000001000.00000 90 D3 0.03017 -0.05108 0.000001000.00000 91 D4 0.00260 -0.05769 0.000001000.00000 92 D5 -0.04348 0.03115 0.000001000.00000 93 D6 -0.07104 0.02455 0.000001000.00000 94 D7 -0.04989 0.00394 0.000001000.00000 95 D8 -0.07746 -0.00266 0.000001000.00000 96 D9 0.13653 -0.11370 0.000001000.00000 97 D10 0.12781 -0.09203 0.000001000.00000 98 D11 0.13575 -0.09286 0.000001000.00000 99 D12 -0.02741 0.04006 0.000001000.00000 100 D13 -0.03614 0.06174 0.000001000.00000 101 D14 -0.02820 0.06091 0.000001000.00000 102 D15 0.03276 -0.03395 0.000001000.00000 103 D16 0.02404 -0.01227 0.000001000.00000 104 D17 0.03198 -0.01310 0.000001000.00000 105 D18 0.04417 -0.02400 0.000001000.00000 106 D19 0.03545 -0.00232 0.000001000.00000 107 D20 0.04339 -0.00315 0.000001000.00000 108 D21 0.02486 0.00067 0.000001000.00000 109 D22 0.01637 -0.00710 0.000001000.00000 110 D23 -0.00273 -0.00430 0.000001000.00000 111 D24 0.00144 0.00635 0.000001000.00000 112 D25 -0.00705 -0.00142 0.000001000.00000 113 D26 -0.02616 0.00138 0.000001000.00000 114 D27 0.01897 -0.00693 0.000001000.00000 115 D28 0.01048 -0.01470 0.000001000.00000 116 D29 -0.00862 -0.01190 0.000001000.00000 117 D30 -0.03349 0.01462 0.000001000.00000 118 D31 -0.02612 -0.00790 0.000001000.00000 119 D32 0.00243 -0.02456 0.000001000.00000 120 D33 -0.00358 0.01344 0.000001000.00000 121 D34 -0.02118 -0.01684 0.000001000.00000 122 D35 0.06106 -0.06821 0.000001000.00000 123 D36 0.02029 0.02552 0.000001000.00000 124 D37 0.00268 -0.00476 0.000001000.00000 125 D38 0.08493 -0.05613 0.000001000.00000 126 D39 0.15086 -0.12632 0.000001000.00000 127 D40 -0.02495 0.03175 0.000001000.00000 128 D41 0.04086 -0.04297 0.000001000.00000 129 D42 0.17402 -0.09749 0.000001000.00000 130 D43 -0.00179 0.06058 0.000001000.00000 131 D44 0.06402 -0.01414 0.000001000.00000 132 D45 0.11016 -0.03768 0.000001000.00000 133 D46 0.16168 -0.06664 0.000001000.00000 134 D47 -0.14221 0.11242 0.000001000.00000 135 D48 -0.13521 0.08674 0.000001000.00000 136 D49 -0.14429 0.08844 0.000001000.00000 137 D50 0.02866 -0.04265 0.000001000.00000 138 D51 0.03566 -0.06833 0.000001000.00000 139 D52 0.02658 -0.06663 0.000001000.00000 140 D53 -0.03112 0.02539 0.000001000.00000 141 D54 -0.02412 -0.00029 0.000001000.00000 142 D55 -0.03320 0.00141 0.000001000.00000 143 D56 -0.04563 0.01354 0.000001000.00000 144 D57 -0.03863 -0.01214 0.000001000.00000 145 D58 -0.04771 -0.01044 0.000001000.00000 146 D59 -0.00451 -0.00811 0.000001000.00000 147 D60 -0.01856 -0.00114 0.000001000.00000 148 D61 0.01126 0.00691 0.000001000.00000 149 D62 0.01646 -0.01209 0.000001000.00000 150 D63 0.00242 -0.00513 0.000001000.00000 151 D64 0.03223 0.00292 0.000001000.00000 152 D65 -0.00488 0.00300 0.000001000.00000 153 D66 -0.01893 0.00996 0.000001000.00000 154 D67 0.01088 0.01801 0.000001000.00000 155 D68 0.03280 0.01277 0.000001000.00000 156 D69 0.00160 0.02718 0.000001000.00000 157 D70 0.00220 0.00532 0.000001000.00000 158 D71 0.01262 -0.01197 0.000001000.00000 159 D72 0.00320 -0.01356 0.000001000.00000 160 D73 -0.00604 0.02597 0.000001000.00000 161 D74 0.00437 0.00868 0.000001000.00000 162 D75 -0.00505 0.00710 0.000001000.00000 163 D76 0.00497 0.02888 0.000001000.00000 164 D77 0.01538 0.01159 0.000001000.00000 165 D78 0.00596 0.01001 0.000001000.00000 166 D79 0.00763 0.00292 0.000001000.00000 167 D80 0.00645 0.01394 0.000001000.00000 168 D81 0.00420 0.02867 0.000001000.00000 169 D82 0.00302 0.03969 0.000001000.00000 170 D83 0.18396 -0.12539 0.000001000.00000 171 D84 0.18278 -0.11437 0.000001000.00000 172 D85 -0.00912 0.01009 0.000001000.00000 173 D86 0.00612 0.05687 0.000001000.00000 174 D87 0.17244 -0.09004 0.000001000.00000 175 D88 -0.01489 -0.04264 0.000001000.00000 176 D89 0.00035 0.00415 0.000001000.00000 177 D90 0.16667 -0.14276 0.000001000.00000 178 D91 -0.18137 0.11875 0.000001000.00000 179 D92 -0.16613 0.16553 0.000001000.00000 180 D93 0.00019 0.01862 0.000001000.00000 181 D94 -0.08402 0.10640 0.000001000.00000 182 D95 0.10794 -0.07205 0.000001000.00000 183 D96 -0.00673 -0.05146 0.000001000.00000 184 D97 -0.00575 -0.06021 0.000001000.00000 185 D98 0.00714 0.05377 0.000001000.00000 186 D99 0.00064 0.06163 0.000001000.00000 187 D100 0.00100 -0.01386 0.000001000.00000 188 D101 -0.00483 -0.03549 0.000001000.00000 189 D102 -0.18613 0.09847 0.000001000.00000 190 D103 0.00922 -0.02378 0.000001000.00000 191 D104 0.00340 -0.04542 0.000001000.00000 192 D105 -0.17791 0.08855 0.000001000.00000 193 D106 -0.11312 0.02751 0.000001000.00000 194 D107 -0.10680 0.06628 0.000001000.00000 195 D108 0.08008 -0.13679 0.000001000.00000 196 D109 0.08640 -0.09802 0.000001000.00000 RFO step: Lambda0=2.373188372D-08 Lambda=-2.46111341D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04326799 RMS(Int)= 0.00172818 Iteration 2 RMS(Cart)= 0.00191028 RMS(Int)= 0.00048553 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00048553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64279 -0.00293 0.00000 -0.02437 -0.02425 2.61854 R2 2.81489 -0.00022 0.00000 -0.00342 -0.00344 2.81144 R3 2.08286 -0.00006 0.00000 -0.00095 -0.00095 2.08191 R4 4.08290 0.00002 0.00000 0.08169 0.08199 4.16489 R5 4.53334 0.00038 0.00000 0.07891 0.07894 4.61227 R6 2.63527 0.00200 0.00000 0.00560 0.00573 2.64100 R7 2.07762 0.00000 0.00000 0.00084 0.00084 2.07846 R8 2.64013 -0.00265 0.00000 -0.00773 -0.00800 2.63213 R9 2.07795 -0.00012 0.00000 -0.00077 -0.00077 2.07718 R10 4.99394 -0.00009 0.00000 0.06414 0.06448 5.05842 R11 2.81354 0.00018 0.00000 0.00342 0.00337 2.81691 R12 2.08268 0.00003 0.00000 0.00069 0.00069 2.08336 R13 4.11177 -0.00008 0.00000 -0.07961 -0.08001 4.03175 R14 4.60560 -0.00017 0.00000 -0.00890 -0.00918 4.59642 R15 2.87699 -0.00029 0.00000 -0.00385 -0.00394 2.87305 R16 2.12495 -0.00007 0.00000 -0.00277 -0.00277 2.12218 R17 2.12765 0.00000 0.00000 0.00203 0.00203 2.12968 R18 2.12346 0.00008 0.00000 0.00247 0.00247 2.12593 R19 2.12832 0.00002 0.00000 0.00002 0.00002 2.12834 R20 2.81260 0.00039 0.00000 -0.00521 -0.00524 2.80735 R21 2.65845 0.00338 0.00000 0.03341 0.03383 2.69228 R22 2.06744 -0.00078 0.00000 -0.01451 -0.01468 2.05276 R23 2.66274 0.00097 0.00000 0.00192 0.00142 2.66417 R24 2.30659 -0.00023 0.00000 -0.00037 -0.00037 2.30622 R25 2.66395 0.00087 0.00000 -0.00408 -0.00437 2.65959 R26 2.81079 0.00044 0.00000 0.00825 0.00856 2.81935 R27 2.30667 -0.00008 0.00000 -0.00082 -0.00082 2.30585 R28 2.06525 -0.00027 0.00000 -0.00040 0.00000 2.06525 A1 2.08607 -0.00041 0.00000 0.01390 0.01274 2.09881 A2 2.10160 0.00020 0.00000 0.00531 0.00528 2.10689 A3 1.61656 0.00030 0.00000 -0.00241 -0.00211 1.61445 A4 1.44591 0.00043 0.00000 -0.00479 -0.00440 1.44152 A5 2.02265 0.00012 0.00000 -0.00317 -0.00294 2.01972 A6 1.74963 0.00020 0.00000 -0.03897 -0.03891 1.71071 A7 2.21555 -0.00002 0.00000 -0.05019 -0.04997 2.16558 A8 1.70602 -0.00027 0.00000 0.00161 0.00146 1.70748 A9 1.41483 -0.00010 0.00000 0.01678 0.01639 1.43122 A10 2.06015 0.00028 0.00000 0.00661 0.00593 2.06608 A11 2.10581 -0.00017 0.00000 0.00172 0.00157 2.10738 A12 2.10190 -0.00004 0.00000 -0.00091 -0.00098 2.10092 A13 2.06201 0.00020 0.00000 0.00086 0.00064 2.06266 A14 2.10369 -0.00004 0.00000 -0.00415 -0.00405 2.09964 A15 1.81520 0.00008 0.00000 0.02099 0.02068 1.83588 A16 2.10514 -0.00014 0.00000 0.00285 0.00296 2.10810 A17 1.59797 -0.00009 0.00000 0.00193 0.00256 1.60053 A18 2.09639 -0.00054 0.00000 -0.02779 -0.02906 2.06733 A19 2.10238 0.00028 0.00000 -0.00077 -0.00113 2.10125 A20 1.61043 0.00029 0.00000 0.01695 0.01744 1.62787 A21 2.02263 0.00009 0.00000 0.00704 0.00679 2.02942 A22 1.73591 0.00017 0.00000 0.03616 0.03634 1.77224 A23 2.19430 0.00012 0.00000 0.03528 0.03519 2.22949 A24 1.69732 -0.00001 0.00000 0.00424 0.00394 1.70126 A25 1.41662 -0.00003 0.00000 -0.00930 -0.00935 1.40726 A26 1.98153 0.00005 0.00000 0.00075 -0.00212 1.97941 A27 1.92213 0.00001 0.00000 0.00898 0.00968 1.93182 A28 1.87702 0.00002 0.00000 -0.01511 -0.01426 1.86276 A29 1.91711 0.00014 0.00000 0.00905 0.01005 1.92716 A30 1.90784 -0.00021 0.00000 -0.00845 -0.00790 1.89994 A31 1.85337 -0.00004 0.00000 0.00431 0.00394 1.85731 A32 1.98071 0.00025 0.00000 0.00608 0.00329 1.98400 A33 1.92544 -0.00017 0.00000 -0.00761 -0.00661 1.91883 A34 1.87056 -0.00001 0.00000 0.00841 0.00908 1.87964 A35 1.92041 0.00004 0.00000 0.00122 0.00212 1.92253 A36 1.90476 -0.00022 0.00000 -0.00137 -0.00061 1.90414 A37 1.85710 0.00008 0.00000 -0.00739 -0.00783 1.84927 A38 1.74689 -0.00003 0.00000 -0.00832 -0.00825 1.73864 A39 1.88421 -0.00051 0.00000 -0.03397 -0.03401 1.85020 A40 1.54750 0.00038 0.00000 0.00673 0.00650 1.55400 A41 1.86688 -0.00006 0.00000 0.00070 0.00014 1.86702 A42 2.09799 0.00022 0.00000 0.02502 0.02488 2.12287 A43 2.20306 -0.00008 0.00000 -0.00709 -0.00721 2.19585 A44 1.90340 -0.00035 0.00000 0.00195 0.00150 1.90490 A45 2.35247 0.00019 0.00000 0.00368 0.00377 2.35624 A46 2.02717 0.00016 0.00000 -0.00523 -0.00515 2.02202 A47 1.88162 0.00090 0.00000 0.00723 0.00631 1.88792 A48 1.90302 -0.00026 0.00000 0.00314 0.00328 1.90631 A49 2.02618 0.00014 0.00000 0.00000 -0.00008 2.02610 A50 2.35398 0.00012 0.00000 -0.00313 -0.00320 2.35078 A51 1.86832 -0.00023 0.00000 0.02718 0.02672 1.89504 A52 1.73294 0.00029 0.00000 0.00923 0.00976 1.74270 A53 1.57314 0.00001 0.00000 0.03386 0.03411 1.60724 A54 1.86864 -0.00020 0.00000 -0.00959 -0.01028 1.85836 A55 2.19458 0.00018 0.00000 0.00266 0.00090 2.19548 A56 2.10555 0.00000 0.00000 -0.03065 -0.03143 2.07412 A57 1.12068 -0.00015 0.00000 0.00570 0.00574 1.12641 A58 1.35249 -0.00040 0.00000 -0.04615 -0.04604 1.30645 A59 1.10346 0.00003 0.00000 -0.03470 -0.03478 1.06868 D1 -0.60816 0.00001 0.00000 0.03488 0.03528 -0.57289 D2 2.71981 -0.00037 0.00000 -0.00967 -0.00943 2.71038 D3 2.95050 0.00024 0.00000 -0.00812 -0.00794 2.94256 D4 -0.00471 -0.00014 0.00000 -0.05267 -0.05265 -0.05736 D5 1.19529 0.00034 0.00000 -0.00937 -0.00919 1.18610 D6 -1.75991 -0.00004 0.00000 -0.05392 -0.05390 -1.81382 D7 1.63778 0.00014 0.00000 -0.02357 -0.02322 1.61456 D8 -1.31743 -0.00025 0.00000 -0.06812 -0.06792 -1.38535 D9 0.59752 0.00001 0.00000 -0.10734 -0.10748 0.49004 D10 2.76170 0.00012 0.00000 -0.10713 -0.10738 2.65432 D11 -1.50658 0.00013 0.00000 -0.11515 -0.11507 -1.62165 D12 -2.94288 -0.00018 0.00000 -0.06449 -0.06464 -3.00752 D13 -0.77870 -0.00007 0.00000 -0.06428 -0.06454 -0.84324 D14 1.23621 -0.00006 0.00000 -0.07230 -0.07224 1.16397 D15 -1.12970 -0.00035 0.00000 -0.08484 -0.08461 -1.21431 D16 1.03448 -0.00024 0.00000 -0.08462 -0.08451 0.94996 D17 3.04938 -0.00023 0.00000 -0.09264 -0.09221 2.95718 D18 -1.22259 -0.00024 0.00000 -0.07414 -0.07422 -1.29682 D19 0.94159 -0.00012 0.00000 -0.07393 -0.07413 0.86746 D20 2.95649 -0.00011 0.00000 -0.08194 -0.08182 2.87467 D21 -2.98123 0.00049 0.00000 0.00996 0.00974 -2.97150 D22 -1.03228 0.00024 0.00000 -0.00364 -0.00376 -1.03604 D23 1.19944 0.00019 0.00000 -0.01618 -0.01616 1.18328 D24 -0.87576 0.00016 0.00000 0.01744 0.01657 -0.85919 D25 1.07319 -0.00008 0.00000 0.00384 0.00307 1.07626 D26 -2.97826 -0.00013 0.00000 -0.00870 -0.00933 -2.98760 D27 1.18704 0.00026 0.00000 0.00478 0.00456 1.19160 D28 3.13599 0.00002 0.00000 -0.00882 -0.00894 3.12705 D29 -0.91546 -0.00004 0.00000 -0.02136 -0.02135 -0.93681 D30 -1.92429 0.00002 0.00000 -0.01515 -0.01533 -1.93962 D31 0.20156 -0.00017 0.00000 -0.01706 -0.01714 0.18442 D32 2.22216 -0.00010 0.00000 -0.01779 -0.01792 2.20424 D33 0.00498 -0.00016 0.00000 -0.00454 -0.00465 0.00033 D34 -2.96944 -0.00025 0.00000 -0.00188 -0.00200 -2.97144 D35 -1.21806 -0.00032 0.00000 0.01250 0.01298 -1.20508 D36 2.96062 0.00021 0.00000 0.04020 0.04016 3.00079 D37 -0.01379 0.00012 0.00000 0.04285 0.04281 0.02902 D38 1.73758 0.00005 0.00000 0.05724 0.05779 1.79537 D39 0.58448 0.00022 0.00000 0.04096 0.04019 0.62467 D40 -2.94257 -0.00025 0.00000 -0.02192 -0.02187 -2.96444 D41 -1.20112 -0.00005 0.00000 -0.00685 -0.00688 -1.20801 D42 -2.72443 0.00033 0.00000 0.03761 0.03682 -2.68761 D43 0.03170 -0.00015 0.00000 -0.02527 -0.02523 0.00647 D44 1.77315 0.00005 0.00000 -0.01020 -0.01025 1.76290 D45 0.98173 -0.00017 0.00000 -0.01404 -0.01410 0.96763 D46 3.11178 -0.00022 0.00000 -0.01384 -0.01346 3.09833 D47 -0.54415 -0.00012 0.00000 -0.11165 -0.11098 -0.65513 D48 -2.70203 -0.00036 0.00000 -0.13096 -0.13021 -2.83224 D49 1.56880 -0.00033 0.00000 -0.13239 -0.13193 1.43687 D50 2.96598 0.00029 0.00000 -0.05031 -0.05017 2.91581 D51 0.80810 0.00005 0.00000 -0.06962 -0.06939 0.73870 D52 -1.20426 0.00008 0.00000 -0.07105 -0.07112 -1.27537 D53 1.17022 0.00018 0.00000 -0.07654 -0.07676 1.09346 D54 -0.98766 -0.00005 0.00000 -0.09585 -0.09599 -1.08365 D55 -3.00001 -0.00002 0.00000 -0.09728 -0.09771 -3.09772 D56 1.25595 0.00018 0.00000 -0.06404 -0.06409 1.19186 D57 -0.90193 -0.00005 0.00000 -0.08335 -0.08331 -0.98525 D58 -2.91429 -0.00003 0.00000 -0.08478 -0.08504 -2.99932 D59 1.04431 -0.00032 0.00000 -0.01547 -0.01502 1.02929 D60 2.98464 -0.00049 0.00000 -0.01428 -0.01410 2.97054 D61 -1.18465 -0.00046 0.00000 -0.03803 -0.03796 -1.22262 D62 -1.06826 0.00015 0.00000 0.00399 0.00468 -1.06357 D63 0.87207 -0.00003 0.00000 0.00518 0.00560 0.87768 D64 2.98596 0.00001 0.00000 -0.01857 -0.01826 2.96770 D65 -3.12540 0.00002 0.00000 -0.01281 -0.01250 -3.13790 D66 -1.18507 -0.00016 0.00000 -0.01161 -0.01158 -1.19665 D67 0.92882 -0.00012 0.00000 -0.03537 -0.03544 0.89338 D68 -0.18947 -0.00001 0.00000 -0.02641 -0.02657 -0.21604 D69 -2.20752 -0.00012 0.00000 -0.03454 -0.03457 -2.24209 D70 -0.03258 0.00005 0.00000 0.13902 0.13925 0.10667 D71 -2.19950 0.00005 0.00000 0.14361 0.14389 -2.05560 D72 2.05209 0.00005 0.00000 0.15263 0.15249 2.20458 D73 2.12804 0.00021 0.00000 0.15825 0.15825 2.28629 D74 -0.03888 0.00021 0.00000 0.16284 0.16289 0.12402 D75 -2.07047 0.00021 0.00000 0.17186 0.17148 -1.89899 D76 -2.12814 0.00013 0.00000 0.16373 0.16412 -1.96403 D77 1.98813 0.00013 0.00000 0.16833 0.16876 2.15689 D78 -0.04347 0.00013 0.00000 0.17734 0.17735 0.13388 D79 1.92308 0.00000 0.00000 0.02173 0.02171 1.94479 D80 -1.23804 -0.00001 0.00000 0.04877 0.04881 -1.18923 D81 -0.03933 0.00060 0.00000 0.06200 0.06197 0.02265 D82 3.08274 0.00058 0.00000 0.08903 0.08907 -3.11138 D83 -2.71302 0.00048 0.00000 0.03026 0.02989 -2.68313 D84 0.40904 0.00047 0.00000 0.05730 0.05699 0.46603 D85 -0.00642 -0.00001 0.00000 0.00952 0.00937 0.00296 D86 -1.85139 -0.00016 0.00000 -0.00797 -0.00817 -1.85956 D87 1.78996 -0.00009 0.00000 0.07755 0.07774 1.86770 D88 1.86007 -0.00028 0.00000 -0.01378 -0.01368 1.84639 D89 0.01510 -0.00043 0.00000 -0.03127 -0.03122 -0.01612 D90 -2.62674 -0.00036 0.00000 0.05424 0.05469 -2.57205 D91 -1.78580 -0.00005 0.00000 0.03178 0.03139 -1.75441 D92 2.65242 -0.00020 0.00000 0.01429 0.01385 2.66627 D93 0.01058 -0.00013 0.00000 0.09981 0.09976 0.11033 D94 -1.76114 -0.00021 0.00000 0.00349 0.00337 -1.75777 D95 1.94467 -0.00038 0.00000 -0.03967 -0.03967 1.90500 D96 0.04784 -0.00047 0.00000 -0.06721 -0.06759 -0.01976 D97 -3.07832 -0.00046 0.00000 -0.08868 -0.08898 3.11589 D98 -0.03839 0.00021 0.00000 0.04775 0.04795 0.00956 D99 3.09998 0.00037 0.00000 0.05066 0.05108 -3.13213 D100 -1.92630 0.00034 0.00000 -0.03937 -0.03894 -1.96524 D101 0.01378 0.00014 0.00000 -0.00903 -0.00915 0.00462 D102 2.68628 0.00014 0.00000 -0.07824 -0.07739 2.60889 D103 1.21938 0.00013 0.00000 -0.04306 -0.04291 1.17647 D104 -3.12373 -0.00006 0.00000 -0.01272 -0.01312 -3.13685 D105 -0.45123 -0.00006 0.00000 -0.08193 -0.08136 -0.53258 D106 -1.41708 -0.00019 0.00000 -0.05593 -0.05599 -1.47307 D107 -1.94212 0.00023 0.00000 -0.06129 -0.06137 -2.00349 D108 2.28600 -0.00007 0.00000 0.03302 0.03241 2.31841 D109 1.76095 0.00035 0.00000 0.02766 0.02703 1.78798 Item Value Threshold Converged? Maximum Force 0.003380 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.233235 0.001800 NO RMS Displacement 0.043328 0.001200 NO Predicted change in Energy=-1.457952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418312 1.356903 0.162692 2 6 0 -2.340970 0.694684 -0.631193 3 6 0 -2.320163 -0.702603 -0.649191 4 6 0 -1.371601 -1.356493 0.133579 5 6 0 -1.011901 -0.766294 1.454301 6 6 0 -0.961155 0.753172 1.443285 7 1 0 -1.272667 2.444832 0.068122 8 1 0 -2.981828 1.250408 -1.331331 9 1 0 -2.923781 -1.256846 -1.381785 10 1 0 -1.209520 -2.441400 0.023380 11 1 0 -0.039631 -1.188082 1.825706 12 1 0 -1.803103 -1.099060 2.184604 13 1 0 0.078660 1.108020 1.685119 14 1 0 -1.622425 1.149948 2.264122 15 6 0 0.271397 0.716886 -1.099340 16 6 0 1.402071 1.150042 -0.238573 17 8 0 2.067914 0.010872 0.257941 18 6 0 1.401298 -1.131529 -0.222991 19 6 0 0.257383 -0.707632 -1.081849 20 1 0 -0.110376 1.346537 -1.897952 21 8 0 1.851525 2.227003 0.118522 22 8 0 1.856092 -2.207013 0.131116 23 1 0 -0.049393 -1.353998 -1.907978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385671 0.000000 3 C 2.390409 1.397558 0.000000 4 C 2.713954 2.394134 1.392864 0.000000 5 C 2.518212 2.872310 2.477960 1.490646 0.000000 6 C 1.487751 2.492141 2.888709 2.516840 1.520353 7 H 1.101701 2.166410 3.393837 3.803175 3.507253 8 H 2.165185 1.099873 2.171951 3.396281 3.963262 9 H 3.388736 2.170605 1.099197 2.171525 3.455331 10 H 3.806588 3.397597 2.170090 1.102469 2.211915 11 H 3.338162 3.857113 3.400239 2.160046 1.123012 12 H 3.204364 3.381646 2.907735 2.111675 1.126976 13 H 2.149571 3.375019 3.805484 3.253360 2.180746 14 H 2.121439 3.017685 3.522240 3.299147 2.168071 15 C 2.203966 2.654076 2.988941 2.918635 3.219901 16 C 2.856286 3.791023 4.178029 3.756923 3.516451 17 O 3.738268 4.549331 4.537306 3.703432 3.394190 18 C 3.780377 4.184047 3.770265 2.804767 2.961459 19 C 2.935838 2.986807 2.613611 2.133512 2.836650 20 H 2.440709 2.646722 3.262137 3.608902 4.063792 21 O 3.383912 4.526266 5.155090 4.819773 4.352396 22 O 4.839858 5.159098 4.507020 3.337872 3.471581 23 H 3.675677 3.328453 2.676800 2.432323 3.546370 6 7 8 9 10 6 C 0.000000 7 H 2.202232 0.000000 8 H 3.468264 2.511244 0.000000 9 H 3.984105 4.304744 2.508433 0.000000 10 H 3.504727 4.886845 4.313440 2.513234 0.000000 11 H 2.182641 4.219898 4.956777 4.314052 2.487535 12 H 2.165454 4.161734 4.389896 3.741650 2.612491 13 H 1.124996 2.495562 4.299515 4.900320 4.125429 14 H 1.126269 2.573222 3.845172 4.558379 4.253140 15 C 2.825854 2.594783 3.304836 3.766239 3.664477 16 C 2.927626 2.987435 4.519155 5.080653 4.448313 17 O 3.336362 4.137593 5.437106 5.404889 4.100028 18 C 3.451053 4.474952 5.110170 4.479377 2.931354 19 C 3.161501 3.688023 3.793237 3.242129 2.525725 20 H 3.498539 2.534289 2.928402 3.867723 4.387266 21 O 3.440690 3.132182 5.139758 6.098498 5.583282 22 O 4.292012 5.606493 6.123559 5.102830 3.076447 23 H 4.062320 4.453367 3.964168 2.923769 2.501696 11 12 13 14 15 11 H 0.000000 12 H 1.801823 0.000000 13 H 2.303441 2.943079 0.000000 14 H 2.857241 2.257654 1.797413 0.000000 15 C 3.504502 4.287832 2.818395 3.884197 0.000000 16 C 3.436070 4.604713 2.335332 3.925693 1.485586 17 O 2.887407 4.464163 2.682853 4.352110 2.359691 18 C 2.505321 4.008211 3.225808 4.531421 2.336943 19 C 2.961913 3.881821 3.314310 4.263779 1.424694 20 H 4.504989 5.051092 3.595974 4.432585 1.086274 21 O 4.260722 5.356090 2.617136 4.222793 2.502088 22 O 2.739274 4.339825 4.069845 5.283842 3.546050 23 H 3.737382 4.459790 4.357554 5.113766 2.246188 16 17 18 19 20 16 C 0.000000 17 O 1.409816 0.000000 18 C 2.281624 1.407392 0.000000 19 C 2.339311 2.364172 1.491935 0.000000 20 H 2.253807 3.343176 3.351338 2.240732 0.000000 21 O 1.220398 2.231031 3.405742 3.548840 2.947956 22 O 3.407730 2.231584 1.220203 2.505055 4.540026 23 H 3.341239 3.322208 2.234542 1.092881 2.701242 21 22 23 21 O 0.000000 22 O 4.434037 0.000000 23 H 4.532523 2.918290 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 -1.385334 1.363262 0.148703 2 6 0 -2.310345 0.708712 -0.648795 3 6 0 -2.298838 -0.688648 -0.669363 4 6 0 -1.356697 -1.350327 0.114615 5 6 0 -0.996472 -0.765007 1.437364 6 6 0 -0.935536 0.754103 1.429332 7 1 0 -1.232172 2.450366 0.056551 8 1 0 -2.945661 1.270015 -1.349533 9 1 0 -2.904255 -1.237474 -1.404546 10 1 0 -1.201592 -2.436088 0.002795 11 1 0 -0.028008 -1.193983 1.810475 12 1 0 -1.791766 -1.093828 2.165003 13 1 0 0.106001 1.101532 1.674505 14 1 0 -1.596257 1.153768 2.249209 15 6 0 0.303313 0.714299 -1.110179 16 6 0 1.434630 1.138275 -0.245695 17 8 0 2.091553 -0.006248 0.250390 18 6 0 1.418557 -1.143265 -0.234400 19 6 0 0.279726 -0.710123 -1.095400 20 1 0 -0.072175 1.347976 -1.908587 21 8 0 1.890353 2.211538 0.114576 22 8 0 1.865231 -2.222426 0.118855 23 1 0 -0.029230 -1.352883 -1.923527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212924 0.8815160 0.6752432 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5776854429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000231 -0.000284 0.001246 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.495039241110E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9990 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 0.008163151 0.003184222 0.002589095 2 6 -0.007287716 -0.004764253 -0.003911910 3 6 -0.003654508 0.003293224 -0.004664019 4 6 0.003839826 -0.001208298 0.000886052 5 6 -0.000186264 -0.001333868 0.000954697 6 6 0.001027598 0.000914277 0.002275800 7 1 0.000137560 0.000479146 -0.000239073 8 1 0.000498933 -0.000285986 -0.000813961 9 1 -0.000317449 -0.000086105 -0.000243388 10 1 0.000246801 -0.000031850 0.000562686 11 1 0.000655483 0.000454741 -0.001016932 12 1 0.000493099 -0.000339010 0.000427767 13 1 -0.000591947 -0.000210462 0.001165228 14 1 -0.000318544 -0.000023122 -0.000237888 15 6 -0.003001159 -0.014806784 0.005493004 16 6 -0.000930626 -0.001162125 -0.002731292 17 8 -0.000029280 -0.000047224 0.001362621 18 6 -0.001643319 0.001553788 -0.000276780 19 6 0.004580639 0.011180937 0.001074996 20 1 -0.000224400 0.002158329 -0.002323915 21 8 0.000659242 0.001206179 -0.000345016 22 8 0.000285243 -0.000888961 -0.000006240 23 1 -0.002402364 0.000763208 0.000018468 ------------------------------------------------------------------- Cartesian Forces: Max 0.014806784 RMS 0.003173583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009248219 RMS 0.001197766 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03867 0.00117 0.00368 0.00663 0.00837 Eigenvalues --- 0.01008 0.01197 0.01334 0.01359 0.01702 Eigenvalues --- 0.01729 0.02120 0.02166 0.02738 0.02898 Eigenvalues --- 0.02991 0.03207 0.03240 0.03323 0.03413 Eigenvalues --- 0.03471 0.03682 0.04327 0.04590 0.04974 Eigenvalues --- 0.05559 0.06150 0.06472 0.06976 0.07112 Eigenvalues --- 0.07279 0.08432 0.09885 0.10023 0.10522 Eigenvalues --- 0.11904 0.13831 0.14760 0.16861 0.23082 Eigenvalues --- 0.25026 0.25882 0.28287 0.30306 0.31837 Eigenvalues --- 0.32008 0.32104 0.33645 0.33949 0.34471 Eigenvalues --- 0.35230 0.35821 0.37221 0.37366 0.37708 Eigenvalues --- 0.38749 0.40851 0.40921 0.49182 0.57592 Eigenvalues --- 0.67397 1.18451 1.192741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D92 1 0.45808 0.43626 0.25825 0.21704 0.16378 D90 D108 D83 D39 D47 1 -0.14728 -0.13771 -0.12843 -0.12667 0.11930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06359 -0.08910 -0.00161 -0.03867 2 R2 0.02394 -0.01953 -0.00060 0.00117 3 R3 0.00705 -0.01146 0.00017 0.00368 4 R4 -0.27063 0.43626 0.00159 0.00663 5 R5 0.04254 0.21704 0.00056 0.00837 6 R6 -0.02789 0.06283 0.00042 0.01008 7 R7 -0.00287 0.00360 -0.00060 0.01197 8 R8 0.03881 -0.08919 -0.00130 0.01334 9 R9 -0.00269 0.00293 -0.00024 0.01359 10 R10 0.21552 0.07832 -0.00075 0.01702 11 R11 0.01671 -0.01118 -0.00051 0.01729 12 R12 0.00687 -0.00210 0.00027 0.02120 13 R13 -0.25992 0.45808 0.00051 0.02166 14 R14 0.06868 0.25825 -0.00110 0.02738 15 R15 0.00069 0.00602 -0.00004 0.02898 16 R16 -0.00141 0.00044 0.00109 0.02991 17 R17 -0.00306 0.00260 0.00043 0.03207 18 R18 -0.00192 0.00021 0.00073 0.03240 19 R19 -0.00289 0.00339 0.00022 0.03323 20 R20 0.00631 -0.00702 -0.00003 0.03413 21 R21 0.05700 -0.11311 0.00009 0.03471 22 R22 0.01593 -0.02069 0.00161 0.03682 23 R23 0.00003 0.00616 -0.00056 0.04327 24 R24 0.00045 -0.00022 -0.00055 0.04590 25 R25 0.00146 0.00478 0.00096 0.04974 26 R26 0.00595 -0.00850 0.00010 0.05559 27 R27 0.00050 -0.00002 -0.00006 0.06150 28 R28 0.01969 -0.01706 0.00071 0.06472 29 A1 -0.04669 0.02010 -0.00015 0.06976 30 A2 -0.01125 0.02201 -0.00046 0.07112 31 A3 0.07145 -0.05018 0.00034 0.07279 32 A4 0.06427 -0.03656 0.00037 0.08432 33 A5 -0.00059 0.00738 0.00047 0.09885 34 A6 0.05959 -0.04031 -0.00021 0.10023 35 A7 0.06212 -0.06898 0.00029 0.10522 36 A8 0.02980 -0.04611 -0.00030 0.11904 37 A9 0.03008 -0.02210 -0.00084 0.13831 38 A10 -0.02745 0.02070 0.00056 0.14760 39 A11 -0.00175 0.01495 0.00116 0.16861 40 A12 0.03187 -0.03472 -0.00485 0.23082 41 A13 -0.00789 0.02294 0.00137 0.25026 42 A14 0.03357 -0.01549 0.00213 0.25882 43 A15 -0.02891 -0.01183 -0.00051 0.28287 44 A16 -0.02232 -0.00283 -0.00082 0.30306 45 A17 0.07496 -0.03224 0.00099 0.31837 46 A18 -0.04629 0.02770 0.00032 0.32008 47 A19 -0.01738 0.02759 -0.00013 0.32104 48 A20 0.07028 -0.05583 -0.00548 0.33645 49 A21 -0.00427 0.00824 -0.00228 0.33949 50 A22 0.06100 -0.05012 -0.00379 0.34471 51 A23 0.05840 -0.07971 0.00108 0.35230 52 A24 0.02419 -0.03916 -0.00103 0.35821 53 A25 0.03130 -0.01018 0.00323 0.37221 54 A26 -0.01809 0.01626 0.00224 0.37366 55 A27 -0.00003 -0.00003 -0.00066 0.37708 56 A28 0.00656 -0.01599 0.00168 0.38749 57 A29 0.00254 0.00943 0.00417 0.40851 58 A30 0.00617 -0.01752 -0.00134 0.40921 59 A31 0.00458 0.00585 0.00976 0.49182 60 A32 -0.01139 0.01725 -0.00520 0.57592 61 A33 -0.00173 -0.00036 -0.00400 0.67397 62 A34 0.00336 -0.01496 0.00021 1.18451 63 A35 0.00078 0.00695 0.00084 1.19274 64 A36 0.00350 -0.01722 0.000001000.00000 65 A37 0.00691 0.00692 0.000001000.00000 66 A38 -0.00050 -0.04686 0.000001000.00000 67 A39 0.01210 -0.00776 0.000001000.00000 68 A40 0.15002 -0.08889 0.000001000.00000 69 A41 -0.00680 0.01128 0.000001000.00000 70 A42 -0.00465 0.02447 0.000001000.00000 71 A43 -0.06996 0.03384 0.000001000.00000 72 A44 0.00287 -0.01002 0.000001000.00000 73 A45 -0.00349 0.00501 0.000001000.00000 74 A46 0.00066 0.00496 0.000001000.00000 75 A47 0.00923 -0.01110 0.000001000.00000 76 A48 0.00459 -0.02012 0.000001000.00000 77 A49 -0.00088 0.00698 0.000001000.00000 78 A50 -0.00371 0.01314 0.000001000.00000 79 A51 -0.00207 -0.01102 0.000001000.00000 80 A52 -0.00619 -0.04981 0.000001000.00000 81 A53 0.16099 -0.07890 0.000001000.00000 82 A54 -0.00982 0.02923 0.000001000.00000 83 A55 -0.08239 0.02136 0.000001000.00000 84 A56 -0.00340 0.03270 0.000001000.00000 85 A57 -0.15055 0.11802 0.000001000.00000 86 A58 -0.12096 0.07216 0.000001000.00000 87 A59 -0.15532 0.10984 0.000001000.00000 88 D1 -0.14847 0.10554 0.000001000.00000 89 D2 -0.17242 0.10100 0.000001000.00000 90 D3 0.03388 -0.05006 0.000001000.00000 91 D4 0.00994 -0.05461 0.000001000.00000 92 D5 -0.04311 0.03137 0.000001000.00000 93 D6 -0.06706 0.02682 0.000001000.00000 94 D7 -0.04668 0.00613 0.000001000.00000 95 D8 -0.07063 0.00158 0.000001000.00000 96 D9 0.15316 -0.10609 0.000001000.00000 97 D10 0.14448 -0.08458 0.000001000.00000 98 D11 0.15361 -0.08478 0.000001000.00000 99 D12 -0.02206 0.04493 0.000001000.00000 100 D13 -0.03073 0.06644 0.000001000.00000 101 D14 -0.02160 0.06623 0.000001000.00000 102 D15 0.04305 -0.02690 0.000001000.00000 103 D16 0.03438 -0.00539 0.000001000.00000 104 D17 0.04351 -0.00559 0.000001000.00000 105 D18 0.05395 -0.01928 0.000001000.00000 106 D19 0.04528 0.00223 0.000001000.00000 107 D20 0.05441 0.00203 0.000001000.00000 108 D21 0.02233 0.00066 0.000001000.00000 109 D22 0.01832 -0.00684 0.000001000.00000 110 D23 -0.00128 -0.00341 0.000001000.00000 111 D24 -0.00354 0.00610 0.000001000.00000 112 D25 -0.00755 -0.00140 0.000001000.00000 113 D26 -0.02715 0.00204 0.000001000.00000 114 D27 0.01633 -0.00609 0.000001000.00000 115 D28 0.01231 -0.01358 0.000001000.00000 116 D29 -0.00728 -0.01015 0.000001000.00000 117 D30 -0.03104 0.01437 0.000001000.00000 118 D31 -0.02635 -0.00520 0.000001000.00000 119 D32 0.00404 -0.02303 0.000001000.00000 120 D33 -0.00441 0.01393 0.000001000.00000 121 D34 -0.02421 -0.01633 0.000001000.00000 122 D35 0.06185 -0.06952 0.000001000.00000 123 D36 0.01664 0.02261 0.000001000.00000 124 D37 -0.00316 -0.00765 0.000001000.00000 125 D38 0.08290 -0.06084 0.000001000.00000 126 D39 0.14538 -0.12667 0.000001000.00000 127 D40 -0.02426 0.03290 0.000001000.00000 128 D41 0.04385 -0.04224 0.000001000.00000 129 D42 0.17096 -0.09752 0.000001000.00000 130 D43 0.00132 0.06205 0.000001000.00000 131 D44 0.06943 -0.01309 0.000001000.00000 132 D45 0.11225 -0.03879 0.000001000.00000 133 D46 0.16719 -0.06851 0.000001000.00000 134 D47 -0.12790 0.11930 0.000001000.00000 135 D48 -0.11751 0.09444 0.000001000.00000 136 D49 -0.12660 0.09648 0.000001000.00000 137 D50 0.03761 -0.03845 0.000001000.00000 138 D51 0.04800 -0.06331 0.000001000.00000 139 D52 0.03891 -0.06127 0.000001000.00000 140 D53 -0.02343 0.03258 0.000001000.00000 141 D54 -0.01304 0.00772 0.000001000.00000 142 D55 -0.02214 0.00976 0.000001000.00000 143 D56 -0.03894 0.01815 0.000001000.00000 144 D57 -0.02855 -0.00671 0.000001000.00000 145 D58 -0.03764 -0.00467 0.000001000.00000 146 D59 -0.00146 -0.00787 0.000001000.00000 147 D60 -0.01558 -0.00048 0.000001000.00000 148 D61 0.01561 0.00857 0.000001000.00000 149 D62 0.01648 -0.01242 0.000001000.00000 150 D63 0.00237 -0.00503 0.000001000.00000 151 D64 0.03355 0.00402 0.000001000.00000 152 D65 -0.00241 0.00401 0.000001000.00000 153 D66 -0.01652 0.01140 0.000001000.00000 154 D67 0.01466 0.02045 0.000001000.00000 155 D68 0.03473 0.01632 0.000001000.00000 156 D69 0.00435 0.02930 0.000001000.00000 157 D70 -0.01578 -0.00449 0.000001000.00000 158 D71 -0.00571 -0.02211 0.000001000.00000 159 D72 -0.01650 -0.02444 0.000001000.00000 160 D73 -0.02749 0.01518 0.000001000.00000 161 D74 -0.01742 -0.00243 0.000001000.00000 162 D75 -0.02820 -0.00477 0.000001000.00000 163 D76 -0.01690 0.01733 0.000001000.00000 164 D77 -0.00683 -0.00028 0.000001000.00000 165 D78 -0.01761 -0.00262 0.000001000.00000 166 D79 0.00740 0.00202 0.000001000.00000 167 D80 0.00222 0.01161 0.000001000.00000 168 D81 -0.00356 0.02530 0.000001000.00000 169 D82 -0.00873 0.03488 0.000001000.00000 170 D83 0.18537 -0.12843 0.000001000.00000 171 D84 0.18019 -0.11885 0.000001000.00000 172 D85 -0.00974 0.00807 0.000001000.00000 173 D86 0.00244 0.05611 0.000001000.00000 174 D87 0.16020 -0.09633 0.000001000.00000 175 D88 -0.00809 -0.04287 0.000001000.00000 176 D89 0.00408 0.00517 0.000001000.00000 177 D90 0.16184 -0.14728 0.000001000.00000 178 D91 -0.18515 0.11574 0.000001000.00000 179 D92 -0.17298 0.16378 0.000001000.00000 180 D93 -0.01522 0.01133 0.000001000.00000 181 D94 -0.09252 0.10824 0.000001000.00000 182 D95 0.11261 -0.06924 0.000001000.00000 183 D96 0.00127 -0.04672 0.000001000.00000 184 D97 0.00532 -0.05424 0.000001000.00000 185 D98 0.00111 0.05044 0.000001000.00000 186 D99 -0.00534 0.05736 0.000001000.00000 187 D100 0.00446 -0.01185 0.000001000.00000 188 D101 -0.00330 -0.03433 0.000001000.00000 189 D102 -0.17929 0.10105 0.000001000.00000 190 D103 0.01261 -0.02059 0.000001000.00000 191 D104 0.00485 -0.04307 0.000001000.00000 192 D105 -0.17114 0.09231 0.000001000.00000 193 D106 -0.09997 0.02985 0.000001000.00000 194 D107 -0.09716 0.07022 0.000001000.00000 195 D108 0.08158 -0.13771 0.000001000.00000 196 D109 0.08440 -0.09734 0.000001000.00000 RFO step: Lambda0=6.656398812D-05 Lambda=-1.57380864D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01721132 RMS(Int)= 0.00031744 Iteration 2 RMS(Cart)= 0.00031953 RMS(Int)= 0.00016216 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61854 0.00792 0.00000 0.01815 0.01814 2.63668 R2 2.81144 0.00228 0.00000 0.00216 0.00213 2.81358 R3 2.08191 0.00051 0.00000 0.00073 0.00073 2.08264 R4 4.16489 -0.00093 0.00000 -0.03885 -0.03866 4.12623 R5 4.61227 -0.00003 0.00000 -0.02338 -0.02342 4.58885 R6 2.64100 -0.00345 0.00000 -0.00189 -0.00193 2.63907 R7 2.07846 0.00008 0.00000 -0.00059 -0.00059 2.07787 R8 2.63213 0.00522 0.00000 0.00382 0.00374 2.63587 R9 2.07718 0.00038 0.00000 0.00052 0.00052 2.07770 R10 5.05842 -0.00028 0.00000 -0.05356 -0.05352 5.00490 R11 2.81691 0.00096 0.00000 -0.00033 -0.00033 2.81659 R12 2.08336 0.00001 0.00000 -0.00046 -0.00046 2.08291 R13 4.03175 -0.00039 0.00000 0.05386 0.05382 4.08557 R14 4.59642 -0.00077 0.00000 -0.01477 -0.01493 4.58149 R15 2.87305 0.00079 0.00000 0.00334 0.00331 2.87636 R16 2.12218 0.00006 0.00000 0.00118 0.00118 2.12337 R17 2.12968 0.00003 0.00000 -0.00101 -0.00101 2.12867 R18 2.12593 -0.00036 0.00000 -0.00173 -0.00173 2.12421 R19 2.12834 0.00001 0.00000 -0.00024 -0.00024 2.12811 R20 2.80735 -0.00116 0.00000 0.00277 0.00272 2.81007 R21 2.69228 -0.00925 0.00000 -0.02978 -0.02956 2.66273 R22 2.05276 0.00287 0.00000 0.01280 0.01279 2.06555 R23 2.66417 -0.00091 0.00000 0.00069 0.00051 2.66468 R24 2.30622 0.00121 0.00000 0.00045 0.00045 2.30667 R25 2.65959 -0.00097 0.00000 0.00373 0.00366 2.66325 R26 2.81935 -0.00061 0.00000 -0.00572 -0.00558 2.81376 R27 2.30585 0.00089 0.00000 0.00067 0.00067 2.30652 R28 2.06525 0.00134 0.00000 -0.00056 -0.00033 2.06492 A1 2.09881 0.00104 0.00000 -0.00292 -0.00310 2.09572 A2 2.10689 -0.00080 0.00000 -0.00638 -0.00642 2.10047 A3 1.61445 -0.00050 0.00000 -0.00148 -0.00144 1.61301 A4 1.44152 -0.00096 0.00000 -0.00160 -0.00157 1.43995 A5 2.01972 -0.00015 0.00000 0.00324 0.00327 2.02298 A6 1.71071 -0.00030 0.00000 0.01933 0.01937 1.73009 A7 2.16558 0.00036 0.00000 0.02451 0.02459 2.19017 A8 1.70748 0.00059 0.00000 -0.00097 -0.00105 1.70643 A9 1.43122 0.00006 0.00000 -0.00826 -0.00838 1.42284 A10 2.06608 -0.00090 0.00000 -0.00247 -0.00257 2.06350 A11 2.10738 0.00074 0.00000 -0.00071 -0.00085 2.10654 A12 2.10092 0.00005 0.00000 -0.00033 -0.00045 2.10047 A13 2.06266 -0.00073 0.00000 -0.00257 -0.00258 2.06008 A14 2.09964 0.00002 0.00000 0.00239 0.00237 2.10201 A15 1.83588 -0.00059 0.00000 -0.00803 -0.00817 1.82770 A16 2.10810 0.00063 0.00000 0.00057 0.00059 2.10868 A17 1.60053 0.00057 0.00000 -0.00203 -0.00182 1.59870 A18 2.06733 0.00158 0.00000 0.01598 0.01573 2.08306 A19 2.10125 -0.00090 0.00000 0.00471 0.00460 2.10585 A20 1.62787 -0.00007 0.00000 -0.00956 -0.00946 1.61841 A21 2.02942 -0.00058 0.00000 -0.00708 -0.00728 2.02214 A22 1.77224 -0.00069 0.00000 -0.01807 -0.01793 1.75432 A23 2.22949 -0.00029 0.00000 -0.01501 -0.01511 2.21438 A24 1.70126 0.00051 0.00000 -0.00327 -0.00343 1.69782 A25 1.40726 0.00039 0.00000 0.00359 0.00368 1.41094 A26 1.97941 0.00007 0.00000 0.00276 0.00238 1.98179 A27 1.93182 -0.00001 0.00000 -0.00620 -0.00613 1.92568 A28 1.86276 -0.00011 0.00000 0.00545 0.00557 1.86833 A29 1.92716 -0.00055 0.00000 -0.00511 -0.00495 1.92221 A30 1.89994 0.00051 0.00000 0.00264 0.00265 1.90259 A31 1.85731 0.00014 0.00000 0.00095 0.00092 1.85822 A32 1.98400 -0.00125 0.00000 -0.00281 -0.00322 1.98078 A33 1.91883 0.00080 0.00000 0.00580 0.00596 1.92479 A34 1.87964 0.00038 0.00000 -0.00330 -0.00322 1.87642 A35 1.92253 -0.00025 0.00000 -0.00327 -0.00310 1.91943 A36 1.90414 0.00079 0.00000 0.00204 0.00211 1.90625 A37 1.84927 -0.00040 0.00000 0.00186 0.00180 1.85107 A38 1.73864 -0.00050 0.00000 0.00144 0.00152 1.74016 A39 1.85020 0.00128 0.00000 0.01798 0.01803 1.86823 A40 1.55400 -0.00023 0.00000 0.00319 0.00302 1.55703 A41 1.86702 0.00092 0.00000 0.00232 0.00214 1.86916 A42 2.12287 -0.00114 0.00000 -0.02154 -0.02158 2.10130 A43 2.19585 -0.00009 0.00000 0.00783 0.00765 2.20350 A44 1.90490 0.00057 0.00000 -0.00193 -0.00208 1.90282 A45 2.35624 -0.00061 0.00000 -0.00180 -0.00174 2.35451 A46 2.02202 0.00005 0.00000 0.00378 0.00384 2.02586 A47 1.88792 -0.00259 0.00000 -0.00458 -0.00482 1.88310 A48 1.90631 0.00049 0.00000 -0.00287 -0.00273 1.90357 A49 2.02610 0.00001 0.00000 0.00080 0.00073 2.02683 A50 2.35078 -0.00050 0.00000 0.00207 0.00200 2.35278 A51 1.89504 0.00092 0.00000 -0.01242 -0.01263 1.88241 A52 1.74270 -0.00061 0.00000 -0.00706 -0.00669 1.73601 A53 1.60724 -0.00059 0.00000 -0.03459 -0.03442 1.57283 A54 1.85836 0.00065 0.00000 0.00799 0.00763 1.86599 A55 2.19548 -0.00058 0.00000 -0.00067 -0.00178 2.19370 A56 2.07412 0.00009 0.00000 0.02683 0.02630 2.10042 A57 1.12641 -0.00046 0.00000 -0.00883 -0.00870 1.11771 A58 1.30645 0.00127 0.00000 0.03742 0.03753 1.34398 A59 1.06868 0.00017 0.00000 0.03248 0.03252 1.10121 D1 -0.57289 -0.00051 0.00000 -0.01768 -0.01768 -0.59057 D2 2.71038 0.00039 0.00000 0.01043 0.01043 2.72082 D3 2.94256 -0.00073 0.00000 0.00051 0.00049 2.94304 D4 -0.05736 0.00017 0.00000 0.02863 0.02860 -0.02876 D5 1.18610 -0.00100 0.00000 0.00355 0.00358 1.18968 D6 -1.81382 -0.00010 0.00000 0.03166 0.03169 -1.78212 D7 1.61456 -0.00041 0.00000 0.00963 0.00969 1.62425 D8 -1.38535 0.00049 0.00000 0.03774 0.03780 -1.34755 D9 0.49004 0.00050 0.00000 0.03968 0.03964 0.52969 D10 2.65432 -0.00013 0.00000 0.03780 0.03780 2.69212 D11 -1.62165 0.00003 0.00000 0.04121 0.04126 -1.58039 D12 -3.00752 0.00056 0.00000 0.02044 0.02032 -2.98720 D13 -0.84324 -0.00007 0.00000 0.01856 0.01848 -0.82476 D14 1.16397 0.00009 0.00000 0.02198 0.02194 1.18591 D15 -1.21431 0.00104 0.00000 0.03032 0.03029 -1.18402 D16 0.94996 0.00041 0.00000 0.02844 0.02845 0.97841 D17 2.95718 0.00057 0.00000 0.03186 0.03191 2.98909 D18 -1.29682 0.00073 0.00000 0.02607 0.02598 -1.27084 D19 0.86746 0.00011 0.00000 0.02419 0.02414 0.89160 D20 2.87467 0.00027 0.00000 0.02760 0.02760 2.90227 D21 -2.97150 -0.00186 0.00000 -0.01692 -0.01702 -2.98851 D22 -1.03604 -0.00068 0.00000 -0.00865 -0.00875 -1.04479 D23 1.18328 -0.00061 0.00000 0.00428 0.00424 1.18752 D24 -0.85919 -0.00094 0.00000 -0.01755 -0.01774 -0.87693 D25 1.07626 0.00024 0.00000 -0.00928 -0.00948 1.06678 D26 -2.98760 0.00031 0.00000 0.00365 0.00352 -2.98408 D27 1.19160 -0.00103 0.00000 -0.01001 -0.01007 1.18152 D28 3.12705 0.00015 0.00000 -0.00174 -0.00181 3.12524 D29 -0.93681 0.00022 0.00000 0.01119 0.01119 -0.92562 D30 -1.93962 -0.00026 0.00000 0.00523 0.00518 -1.93443 D31 0.18442 0.00043 0.00000 0.00697 0.00695 0.19137 D32 2.20424 0.00035 0.00000 0.00944 0.00939 2.21363 D33 0.00033 0.00016 0.00000 0.00928 0.00923 0.00955 D34 -2.97144 0.00063 0.00000 0.00671 0.00672 -2.96472 D35 -1.20508 0.00095 0.00000 -0.00006 0.00010 -1.20498 D36 3.00079 -0.00068 0.00000 -0.01876 -0.01882 2.98197 D37 0.02902 -0.00021 0.00000 -0.02133 -0.02133 0.00769 D38 1.79537 0.00011 0.00000 -0.02809 -0.02795 1.76743 D39 0.62467 0.00029 0.00000 -0.02096 -0.02108 0.60359 D40 -2.96444 0.00040 0.00000 0.01102 0.01118 -2.95326 D41 -1.20801 0.00080 0.00000 0.00217 0.00214 -1.20587 D42 -2.68761 -0.00026 0.00000 -0.01819 -0.01839 -2.70600 D43 0.00647 -0.00014 0.00000 0.01378 0.01388 0.02034 D44 1.76290 0.00026 0.00000 0.00493 0.00484 1.76774 D45 0.96763 0.00049 0.00000 -0.00331 -0.00322 0.96442 D46 3.09833 0.00058 0.00000 -0.00312 -0.00297 3.09535 D47 -0.65513 -0.00057 0.00000 0.04170 0.04187 -0.61326 D48 -2.83224 0.00013 0.00000 0.05129 0.05144 -2.78080 D49 1.43687 0.00003 0.00000 0.05027 0.05039 1.48726 D50 2.91581 -0.00057 0.00000 0.00833 0.00845 2.92426 D51 0.73870 0.00012 0.00000 0.01792 0.01801 0.75672 D52 -1.27537 0.00003 0.00000 0.01691 0.01697 -1.25841 D53 1.09346 -0.00058 0.00000 0.02469 0.02468 1.11814 D54 -1.08365 0.00012 0.00000 0.03429 0.03424 -1.04940 D55 -3.09772 0.00002 0.00000 0.03327 0.03320 -3.06453 D56 1.19186 -0.00044 0.00000 0.01865 0.01864 1.21050 D57 -0.98525 0.00025 0.00000 0.02825 0.02821 -0.95704 D58 -2.99932 0.00016 0.00000 0.02723 0.02716 -2.97216 D59 1.02929 0.00074 0.00000 -0.00056 -0.00038 1.02891 D60 2.97054 0.00149 0.00000 0.00128 0.00126 2.97181 D61 -1.22262 0.00136 0.00000 0.02013 0.02016 -1.20246 D62 -1.06357 -0.00075 0.00000 -0.01125 -0.01109 -1.07467 D63 0.87768 -0.00001 0.00000 -0.00941 -0.00945 0.86823 D64 2.96770 -0.00013 0.00000 0.00945 0.00945 2.97715 D65 -3.13790 -0.00011 0.00000 0.00195 0.00208 -3.13581 D66 -1.19665 0.00063 0.00000 0.00380 0.00373 -1.19292 D67 0.89338 0.00050 0.00000 0.02265 0.02262 0.91600 D68 -0.21604 -0.00015 0.00000 0.01354 0.01345 -0.20259 D69 -2.24209 0.00034 0.00000 0.02273 0.02271 -2.21937 D70 0.10667 -0.00030 0.00000 -0.05140 -0.05132 0.05535 D71 -2.05560 -0.00025 0.00000 -0.05443 -0.05439 -2.11000 D72 2.20458 -0.00008 0.00000 -0.05600 -0.05603 2.14855 D73 2.28629 -0.00071 0.00000 -0.06157 -0.06151 2.22478 D74 0.12402 -0.00065 0.00000 -0.06460 -0.06459 0.05943 D75 -1.89899 -0.00048 0.00000 -0.06617 -0.06622 -1.96521 D76 -1.96403 -0.00056 0.00000 -0.06176 -0.06166 -2.02569 D77 2.15689 -0.00050 0.00000 -0.06480 -0.06474 2.09214 D78 0.13388 -0.00033 0.00000 -0.06637 -0.06637 0.06751 D79 1.94479 0.00045 0.00000 -0.01770 -0.01759 1.92720 D80 -1.18923 0.00060 0.00000 -0.02700 -0.02694 -1.21617 D81 0.02265 -0.00101 0.00000 -0.03845 -0.03844 -0.01579 D82 -3.11138 -0.00086 0.00000 -0.04775 -0.04778 3.12402 D83 -2.68313 -0.00039 0.00000 -0.01776 -0.01784 -2.70097 D84 0.46603 -0.00024 0.00000 -0.02706 -0.02719 0.43884 D85 0.00296 0.00042 0.00000 0.00818 0.00816 0.01112 D86 -1.85956 0.00045 0.00000 0.01775 0.01760 -1.84196 D87 1.86770 0.00008 0.00000 -0.04979 -0.04959 1.81811 D88 1.84639 0.00072 0.00000 0.01781 0.01798 1.86437 D89 -0.01612 0.00075 0.00000 0.02738 0.02742 0.01130 D90 -2.57205 0.00038 0.00000 -0.04016 -0.03977 -2.61182 D91 -1.75441 -0.00025 0.00000 -0.01351 -0.01369 -1.76809 D92 2.66627 -0.00022 0.00000 -0.00395 -0.00425 2.66202 D93 0.11033 -0.00059 0.00000 -0.07149 -0.07144 0.03890 D94 -1.75777 0.00085 0.00000 -0.00154 -0.00149 -1.75926 D95 1.90500 0.00141 0.00000 0.02680 0.02695 1.93195 D96 -0.01976 0.00091 0.00000 0.03362 0.03342 0.01366 D97 3.11589 0.00079 0.00000 0.04090 0.04077 -3.12653 D98 0.00956 -0.00041 0.00000 -0.01617 -0.01615 -0.00660 D99 -3.13213 -0.00076 0.00000 -0.01746 -0.01730 3.13376 D100 -1.96524 -0.00120 0.00000 0.00592 0.00611 -1.95913 D101 0.00462 -0.00024 0.00000 -0.00788 -0.00793 -0.00331 D102 2.60889 -0.00018 0.00000 0.04369 0.04420 2.65309 D103 1.17647 -0.00076 0.00000 0.00754 0.00756 1.18403 D104 -3.13685 0.00020 0.00000 -0.00626 -0.00648 3.13985 D105 -0.53258 0.00026 0.00000 0.04532 0.04565 -0.48693 D106 -1.47307 0.00021 0.00000 0.04146 0.04145 -1.43162 D107 -2.00349 -0.00050 0.00000 0.04430 0.04403 -1.95947 D108 2.31841 -0.00032 0.00000 -0.02650 -0.02680 2.29160 D109 1.78798 -0.00103 0.00000 -0.02366 -0.02423 1.76375 Item Value Threshold Converged? Maximum Force 0.009248 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.084148 0.001800 NO RMS Displacement 0.017203 0.001200 NO Predicted change in Energy=-8.419124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402259 1.352808 0.163105 2 6 0 -2.337050 0.695549 -0.637494 3 6 0 -2.326941 -0.700850 -0.654160 4 6 0 -1.388822 -1.359174 0.140903 5 6 0 -1.004056 -0.771265 1.455372 6 6 0 -0.971249 0.750487 1.454696 7 1 0 -1.251265 2.440054 0.064651 8 1 0 -2.952938 1.255282 -1.356119 9 1 0 -2.928582 -1.253443 -1.390029 10 1 0 -1.220995 -2.443031 0.031403 11 1 0 -0.012168 -1.179374 1.790290 12 1 0 -1.764409 -1.121549 2.209056 13 1 0 0.056797 1.112540 1.729648 14 1 0 -1.662099 1.136551 2.255872 15 6 0 0.263783 0.708443 -1.092601 16 6 0 1.402455 1.151398 -0.244978 17 8 0 2.057468 0.015992 0.274787 18 6 0 1.398215 -1.127861 -0.218359 19 6 0 0.265547 -0.700591 -1.085289 20 1 0 -0.111645 1.350165 -1.893841 21 8 0 1.866636 2.233212 0.077771 22 8 0 1.852400 -2.204249 0.134996 23 1 0 -0.079308 -1.342738 -1.899374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395272 0.000000 3 C 2.395928 1.396535 0.000000 4 C 2.712106 2.393100 1.394842 0.000000 5 C 2.517976 2.882448 2.491006 1.490474 0.000000 6 C 1.488881 2.499138 2.896818 2.520137 1.522106 7 H 1.102087 2.171459 3.396917 3.802482 3.508246 8 H 2.173053 1.099564 2.170500 3.394542 3.976118 9 H 3.396238 2.171356 1.099470 2.173890 3.468805 10 H 3.802446 3.397601 2.174468 1.102226 2.206706 11 H 3.315422 3.848967 3.400367 2.155918 1.123639 12 H 3.231023 3.425290 2.948124 2.115370 1.126444 13 H 2.154212 3.392307 3.827941 3.274644 2.179302 14 H 2.119895 3.003599 3.505188 3.282746 2.171079 15 C 2.183506 2.640383 2.981642 2.920218 3.207666 16 C 2.841393 3.787580 4.184094 3.774003 3.518397 17 O 3.710696 4.539367 4.538706 3.712940 3.374387 18 C 3.760570 4.177643 3.774791 2.819601 2.949482 19 C 2.925151 2.987180 2.628092 2.161993 2.841099 20 H 2.428316 2.638060 3.263588 3.621033 4.063753 21 O 3.386453 4.532878 5.170158 4.848425 4.377846 22 O 4.821436 5.153355 4.511083 3.349583 3.457771 23 H 3.642799 3.293077 2.648477 2.424422 3.526480 6 7 8 9 10 6 C 0.000000 7 H 2.205735 0.000000 8 H 3.476002 2.513556 0.000000 9 H 3.992411 4.309455 2.509072 0.000000 10 H 3.505238 4.883292 4.313046 2.520208 0.000000 11 H 2.181015 4.196838 4.947279 4.315714 2.480277 12 H 2.168566 4.188890 4.446616 3.784985 2.604571 13 H 1.124082 2.499107 4.312869 4.923693 4.142327 14 H 1.126145 2.582509 3.837557 4.539675 4.237481 15 C 2.831218 2.575477 3.273495 3.758810 3.660565 16 C 2.946878 2.966266 4.496095 5.084514 4.458564 17 O 3.332387 4.107061 5.412935 5.407752 4.105405 18 C 3.455672 4.453072 5.089833 4.484390 2.941482 19 C 3.175975 3.672429 3.775902 3.255914 2.548118 20 H 3.508736 2.514415 2.893285 3.868816 4.396084 21 O 3.485396 3.124782 5.122566 6.107807 5.603825 22 O 4.294773 5.586344 6.105985 5.107595 3.084397 23 H 4.053015 4.420451 3.911851 2.895819 2.498398 11 12 13 14 15 11 H 0.000000 12 H 1.802514 0.000000 13 H 2.293753 2.921947 0.000000 14 H 2.881415 2.260901 1.797802 0.000000 15 C 3.457031 4.285250 2.858536 3.886460 0.000000 16 C 3.402348 4.606256 2.389865 3.955498 1.487026 17 O 2.830025 4.431946 2.705869 4.360681 2.359353 18 C 2.454894 3.986800 3.257841 4.540364 2.328786 19 C 2.928363 3.892382 3.354831 4.272501 1.409054 20 H 4.470043 5.067027 3.635177 4.435048 1.093041 21 O 4.255392 5.383426 2.694461 4.289378 2.502764 22 O 2.695734 4.307583 4.094899 5.292520 3.537580 23 H 3.693889 4.446087 4.383687 5.090989 2.230681 16 17 18 19 20 16 C 0.000000 17 O 1.410087 0.000000 18 C 2.279418 1.409329 0.000000 19 C 2.329923 2.360991 1.488980 0.000000 20 H 2.247388 3.344849 3.350750 2.236433 0.000000 21 O 1.220636 2.234121 3.406452 3.538840 2.929269 22 O 3.406933 2.234069 1.220556 2.503634 4.539550 23 H 3.339664 3.337504 2.248345 1.092709 2.693103 21 22 23 21 O 0.000000 22 O 4.437852 0.000000 23 H 4.525838 2.934682 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 -1.353719 1.371966 0.164437 2 6 0 -2.297121 0.742477 -0.648285 3 6 0 -2.312026 -0.653528 -0.683792 4 6 0 -1.388898 -1.339274 0.105620 5 6 0 -0.998621 -0.776126 1.429274 6 6 0 -0.938492 0.744661 1.449287 7 1 0 -1.182854 2.457543 0.081227 8 1 0 -2.900132 1.322825 -1.361457 9 1 0 -2.920700 -1.185247 -1.429194 10 1 0 -1.240148 -2.424406 -0.017926 11 1 0 -0.015498 -1.206497 1.762160 12 1 0 -1.767992 -1.122769 2.175452 13 1 0 0.094841 1.084411 1.732753 14 1 0 -1.625328 1.132289 2.253154 15 6 0 0.305230 0.714658 -1.093949 16 6 0 1.448452 1.125594 -0.236382 17 8 0 2.080998 -0.028312 0.270305 18 6 0 1.403184 -1.153370 -0.240595 19 6 0 0.281664 -0.694150 -1.105680 20 1 0 -0.055575 1.373757 -1.887766 21 8 0 1.930758 2.194434 0.102607 22 8 0 1.836625 -2.242419 0.099785 23 1 0 -0.071579 -1.318973 -1.929590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196349 0.8804389 0.6753551 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5046985442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.004352 0.000205 0.005854 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503211710763E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9989 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 -0.001124488 -0.000926869 -0.001431016 2 6 0.001186212 0.001457491 0.001099707 3 6 0.000197978 -0.000544869 0.000363508 4 6 -0.000363420 0.000222739 0.000142642 5 6 -0.000302394 -0.000128882 -0.000258151 6 6 -0.000103670 -0.000218671 0.000204131 7 1 0.000153911 0.000003730 -0.000002924 8 1 0.000087870 0.000041693 0.000016094 9 1 -0.000001568 0.000026788 0.000036169 10 1 -0.000224843 0.000001397 -0.000006290 11 1 0.000181807 0.000164912 -0.000329486 12 1 0.000296418 -0.000198533 0.000171055 13 1 0.000007903 0.000169865 0.000121707 14 1 -0.000259438 -0.000162481 -0.000150407 15 6 -0.000630326 0.001283723 -0.000555347 16 6 0.000088347 0.000236842 0.000448258 17 8 -0.000173191 -0.000098578 0.000118129 18 6 0.000280520 -0.000219216 0.000056791 19 6 0.000886705 -0.000105547 -0.000341548 20 1 0.000274704 -0.000493449 0.000168685 21 8 -0.000014466 -0.000177264 -0.000119421 22 8 0.000037945 0.000071571 -0.000074335 23 1 -0.000482517 -0.000406394 0.000322049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457491 RMS 0.000467060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001753367 RMS 0.000172177 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03903 0.00045 0.00371 0.00597 0.00838 Eigenvalues --- 0.01009 0.01200 0.01357 0.01366 0.01713 Eigenvalues --- 0.01726 0.02120 0.02178 0.02743 0.02892 Eigenvalues --- 0.03009 0.03216 0.03239 0.03324 0.03408 Eigenvalues --- 0.03469 0.03694 0.04337 0.04591 0.04967 Eigenvalues --- 0.05552 0.06151 0.06476 0.06976 0.07115 Eigenvalues --- 0.07278 0.08423 0.09886 0.10006 0.10446 Eigenvalues --- 0.11896 0.13841 0.14758 0.16863 0.23092 Eigenvalues --- 0.25024 0.25810 0.28292 0.30326 0.31821 Eigenvalues --- 0.32008 0.32103 0.33646 0.33947 0.34486 Eigenvalues --- 0.35228 0.35832 0.37242 0.37364 0.37734 Eigenvalues --- 0.38773 0.40859 0.40920 0.49298 0.57602 Eigenvalues --- 0.67405 1.18451 1.192741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D92 1 0.46020 0.43276 0.25434 0.21453 0.16205 D90 D108 D39 D83 D47 1 -0.15115 -0.14090 -0.12811 -0.12572 0.12207 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05932 -0.09095 0.00033 -0.03903 2 R2 0.02356 -0.01907 -0.00065 0.00045 3 R3 0.00676 -0.01122 0.00020 0.00371 4 R4 -0.25931 0.43276 0.00035 0.00597 5 R5 0.05449 0.21453 0.00004 0.00838 6 R6 -0.02742 0.06326 0.00002 0.01009 7 R7 -0.00271 0.00363 -0.00001 0.01200 8 R8 0.03805 -0.09020 -0.00001 0.01357 9 R9 -0.00269 0.00286 0.00004 0.01366 10 R10 0.22663 0.07458 0.00004 0.01713 11 R11 0.01582 -0.01134 -0.00009 0.01726 12 R12 0.00673 -0.00215 0.00012 0.02120 13 R13 -0.25833 0.46020 -0.00019 0.02178 14 R14 0.07952 0.25434 0.00001 0.02743 15 R15 0.00030 0.00627 0.00004 0.02892 16 R16 -0.00155 0.00056 -0.00013 0.03009 17 R17 -0.00283 0.00250 -0.00017 0.03216 18 R18 -0.00165 0.00029 -0.00003 0.03239 19 R19 -0.00276 0.00334 0.00000 0.03324 20 R20 0.00585 -0.00670 -0.00005 0.03408 21 R21 0.05978 -0.11249 0.00008 0.03469 22 R22 0.01379 -0.02079 -0.00007 0.03694 23 R23 0.00036 0.00567 0.00022 0.04337 24 R24 0.00041 -0.00036 0.00015 0.04591 25 R25 0.00086 0.00485 0.00014 0.04967 26 R26 0.00599 -0.00832 0.00008 0.05552 27 R27 0.00044 -0.00005 -0.00006 0.06151 28 R28 0.01884 -0.01602 -0.00023 0.06476 29 A1 -0.04717 0.02069 0.00008 0.06976 30 A2 -0.01012 0.02214 0.00010 0.07115 31 A3 0.07139 -0.04942 -0.00006 0.07278 32 A4 0.06474 -0.03588 0.00001 0.08423 33 A5 -0.00235 0.00852 -0.00014 0.09886 34 A6 0.05663 -0.03865 -0.00001 0.10006 35 A7 0.05712 -0.06735 -0.00010 0.10446 36 A8 0.02799 -0.04671 -0.00003 0.11896 37 A9 0.02988 -0.02212 0.00006 0.13841 38 A10 -0.02742 0.02114 -0.00008 0.14758 39 A11 -0.00102 0.01469 -0.00007 0.16863 40 A12 0.03193 -0.03491 0.00023 0.23092 41 A13 -0.00682 0.02235 -0.00061 0.25024 42 A14 0.03275 -0.01582 -0.00004 0.25810 43 A15 -0.02682 -0.01363 0.00005 0.28292 44 A16 -0.02286 -0.00202 -0.00004 0.30326 45 A17 0.07175 -0.03117 -0.00061 0.31821 46 A18 -0.04566 0.02617 -0.00010 0.32008 47 A19 -0.01657 0.02660 -0.00021 0.32103 48 A20 0.07044 -0.05606 0.00006 0.33646 49 A21 -0.00066 0.00616 0.00001 0.33947 50 A22 0.06235 -0.05036 0.00040 0.34486 51 A23 0.06083 -0.08098 -0.00014 0.35228 52 A24 0.02270 -0.03929 0.00047 0.35832 53 A25 0.02810 -0.00986 -0.00037 0.37242 54 A26 -0.01895 0.01631 -0.00013 0.37364 55 A27 0.00142 -0.00042 0.00061 0.37734 56 A28 0.00558 -0.01535 -0.00057 0.38773 57 A29 0.00339 0.00915 -0.00041 0.40859 58 A30 0.00594 -0.01713 -0.00005 0.40920 59 A31 0.00423 0.00576 -0.00144 0.49298 60 A32 -0.01072 0.01684 0.00040 0.57602 61 A33 -0.00257 -0.00047 0.00048 0.67405 62 A34 0.00383 -0.01504 -0.00007 1.18451 63 A35 0.00124 0.00725 -0.00012 1.19274 64 A36 0.00308 -0.01733 0.000001000.00000 65 A37 0.00645 0.00733 0.000001000.00000 66 A38 -0.00315 -0.04701 0.000001000.00000 67 A39 0.00929 -0.00725 0.000001000.00000 68 A40 0.15077 -0.08767 0.000001000.00000 69 A41 -0.00799 0.01227 0.000001000.00000 70 A42 -0.00139 0.02367 0.000001000.00000 71 A43 -0.07385 0.03632 0.000001000.00000 72 A44 0.00354 -0.01013 0.000001000.00000 73 A45 -0.00334 0.00498 0.000001000.00000 74 A46 -0.00020 0.00517 0.000001000.00000 75 A47 0.00969 -0.01056 0.000001000.00000 76 A48 0.00430 -0.01925 0.000001000.00000 77 A49 -0.00075 0.00640 0.000001000.00000 78 A50 -0.00356 0.01286 0.000001000.00000 79 A51 -0.00047 -0.01228 0.000001000.00000 80 A52 -0.00916 -0.04885 0.000001000.00000 81 A53 0.16379 -0.08104 0.000001000.00000 82 A54 -0.00951 0.02815 0.000001000.00000 83 A55 -0.07615 0.01722 0.000001000.00000 84 A56 -0.00139 0.03092 0.000001000.00000 85 A57 -0.14920 0.11691 0.000001000.00000 86 A58 -0.12604 0.07507 0.000001000.00000 87 A59 -0.15946 0.11290 0.000001000.00000 88 D1 -0.14387 0.10378 0.000001000.00000 89 D2 -0.17014 0.10107 0.000001000.00000 90 D3 0.03156 -0.04865 0.000001000.00000 91 D4 0.00529 -0.05136 0.000001000.00000 92 D5 -0.04269 0.03240 0.000001000.00000 93 D6 -0.06896 0.02969 0.000001000.00000 94 D7 -0.04835 0.00701 0.000001000.00000 95 D8 -0.07462 0.00430 0.000001000.00000 96 D9 0.14589 -0.10313 0.000001000.00000 97 D10 0.13763 -0.08152 0.000001000.00000 98 D11 0.14608 -0.08144 0.000001000.00000 99 D12 -0.02317 0.04561 0.000001000.00000 100 D13 -0.03142 0.06721 0.000001000.00000 101 D14 -0.02298 0.06730 0.000001000.00000 102 D15 0.03869 -0.02632 0.000001000.00000 103 D16 0.03044 -0.00472 0.000001000.00000 104 D17 0.03888 -0.00463 0.000001000.00000 105 D18 0.04977 -0.01794 0.000001000.00000 106 D19 0.04152 0.00366 0.000001000.00000 107 D20 0.04996 0.00374 0.000001000.00000 108 D21 0.02571 -0.00012 0.000001000.00000 109 D22 0.01858 -0.00757 0.000001000.00000 110 D23 -0.00137 -0.00347 0.000001000.00000 111 D24 0.00089 0.00491 0.000001000.00000 112 D25 -0.00625 -0.00255 0.000001000.00000 113 D26 -0.02619 0.00156 0.000001000.00000 114 D27 0.01913 -0.00737 0.000001000.00000 115 D28 0.01200 -0.01483 0.000001000.00000 116 D29 -0.00795 -0.01072 0.000001000.00000 117 D30 -0.03176 0.01422 0.000001000.00000 118 D31 -0.02582 -0.00620 0.000001000.00000 119 D32 0.00306 -0.02369 0.000001000.00000 120 D33 -0.00514 0.01405 0.000001000.00000 121 D34 -0.02326 -0.01597 0.000001000.00000 122 D35 0.05935 -0.06886 0.000001000.00000 123 D36 0.01774 0.02173 0.000001000.00000 124 D37 -0.00038 -0.00829 0.000001000.00000 125 D38 0.08223 -0.06118 0.000001000.00000 126 D39 0.14796 -0.12811 0.000001000.00000 127 D40 -0.02467 0.03486 0.000001000.00000 128 D41 0.04240 -0.04134 0.000001000.00000 129 D42 0.17173 -0.09934 0.000001000.00000 130 D43 -0.00090 0.06363 0.000001000.00000 131 D44 0.06617 -0.01257 0.000001000.00000 132 D45 0.11245 -0.03839 0.000001000.00000 133 D46 0.16513 -0.06795 0.000001000.00000 134 D47 -0.13341 0.12207 0.000001000.00000 135 D48 -0.12489 0.09817 0.000001000.00000 136 D49 -0.13374 0.10010 0.000001000.00000 137 D50 0.03423 -0.03778 0.000001000.00000 138 D51 0.04274 -0.06168 0.000001000.00000 139 D52 0.03390 -0.05974 0.000001000.00000 140 D53 -0.02559 0.03297 0.000001000.00000 141 D54 -0.01707 0.00907 0.000001000.00000 142 D55 -0.02592 0.01101 0.000001000.00000 143 D56 -0.04052 0.01919 0.000001000.00000 144 D57 -0.03200 -0.00471 0.000001000.00000 145 D58 -0.04084 -0.00277 0.000001000.00000 146 D59 -0.00206 -0.00854 0.000001000.00000 147 D60 -0.01637 -0.00155 0.000001000.00000 148 D61 0.01328 0.00914 0.000001000.00000 149 D62 0.01755 -0.01354 0.000001000.00000 150 D63 0.00324 -0.00656 0.000001000.00000 151 D64 0.03289 0.00413 0.000001000.00000 152 D65 -0.00329 0.00324 0.000001000.00000 153 D66 -0.01759 0.01023 0.000001000.00000 154 D67 0.01205 0.02092 0.000001000.00000 155 D68 0.03372 0.01567 0.000001000.00000 156 D69 0.00241 0.02991 0.000001000.00000 157 D70 -0.00888 -0.00734 0.000001000.00000 158 D71 0.00139 -0.02465 0.000001000.00000 159 D72 -0.00885 -0.02763 0.000001000.00000 160 D73 -0.01842 0.01131 0.000001000.00000 161 D74 -0.00815 -0.00600 0.000001000.00000 162 D75 -0.01838 -0.00898 0.000001000.00000 163 D76 -0.00794 0.01351 0.000001000.00000 164 D77 0.00233 -0.00380 0.000001000.00000 165 D78 -0.00791 -0.00678 0.000001000.00000 166 D79 0.00764 0.00086 0.000001000.00000 167 D80 0.00440 0.00847 0.000001000.00000 168 D81 0.00120 0.02369 0.000001000.00000 169 D82 -0.00204 0.03129 0.000001000.00000 170 D83 0.18338 -0.12572 0.000001000.00000 171 D84 0.18014 -0.11812 0.000001000.00000 172 D85 -0.01073 0.00876 0.000001000.00000 173 D86 0.00382 0.05695 0.000001000.00000 174 D87 0.16841 -0.10040 0.000001000.00000 175 D88 -0.01373 -0.04199 0.000001000.00000 176 D89 0.00082 0.00620 0.000001000.00000 177 D90 0.16540 -0.15115 0.000001000.00000 178 D91 -0.18356 0.11385 0.000001000.00000 179 D92 -0.16900 0.16205 0.000001000.00000 180 D93 -0.00442 0.00470 0.000001000.00000 181 D94 -0.08584 0.10450 0.000001000.00000 182 D95 0.10980 -0.06792 0.000001000.00000 183 D96 -0.00268 -0.04520 0.000001000.00000 184 D97 -0.00012 -0.05120 0.000001000.00000 185 D98 0.00335 0.04879 0.000001000.00000 186 D99 -0.00340 0.05702 0.000001000.00000 187 D100 0.00440 -0.00989 0.000001000.00000 188 D101 -0.00262 -0.03404 0.000001000.00000 189 D102 -0.18312 0.10835 0.000001000.00000 190 D103 0.01292 -0.02029 0.000001000.00000 191 D104 0.00591 -0.04444 0.000001000.00000 192 D105 -0.17459 0.09795 0.000001000.00000 193 D106 -0.11008 0.03417 0.000001000.00000 194 D107 -0.10410 0.07341 0.000001000.00000 195 D108 0.08096 -0.14090 0.000001000.00000 196 D109 0.08693 -0.10166 0.000001000.00000 RFO step: Lambda0=2.781000602D-06 Lambda=-4.92676943D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05099820 RMS(Int)= 0.00172131 Iteration 2 RMS(Cart)= 0.00200452 RMS(Int)= 0.00044248 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00044248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63668 -0.00175 0.00000 -0.01145 -0.01111 2.62557 R2 2.81358 0.00013 0.00000 0.00739 0.00736 2.82094 R3 2.08264 0.00003 0.00000 0.00120 0.00120 2.08384 R4 4.12623 -0.00004 0.00000 -0.06786 -0.06815 4.05808 R5 4.58885 -0.00007 0.00000 -0.03832 -0.03808 4.55077 R6 2.63907 0.00064 0.00000 -0.00061 -0.00019 2.63888 R7 2.07787 -0.00004 0.00000 -0.00003 -0.00003 2.07785 R8 2.63587 -0.00039 0.00000 -0.00127 -0.00159 2.63428 R9 2.07770 -0.00004 0.00000 -0.00005 -0.00005 2.07765 R10 5.00490 -0.00002 0.00000 -0.03427 -0.03410 4.97080 R11 2.81659 -0.00043 0.00000 -0.00539 -0.00546 2.81113 R12 2.08291 -0.00003 0.00000 -0.00018 -0.00018 2.08273 R13 4.08557 0.00014 0.00000 0.03780 0.03734 4.12291 R14 4.58149 0.00005 0.00000 0.01175 0.01201 4.59350 R15 2.87636 -0.00008 0.00000 -0.00064 -0.00075 2.87562 R16 2.12337 0.00000 0.00000 0.00165 0.00165 2.12502 R17 2.12867 -0.00002 0.00000 -0.00125 -0.00125 2.12742 R18 2.12421 0.00009 0.00000 -0.00024 -0.00024 2.12397 R19 2.12811 0.00000 0.00000 0.00011 0.00011 2.12821 R20 2.81007 0.00023 0.00000 0.00641 0.00645 2.81652 R21 2.66273 0.00047 0.00000 0.01205 0.01170 2.67443 R22 2.06555 -0.00043 0.00000 -0.00669 -0.00667 2.05888 R23 2.66468 0.00015 0.00000 -0.00158 -0.00151 2.66316 R24 2.30667 -0.00019 0.00000 -0.00080 -0.00080 2.30587 R25 2.66325 0.00001 0.00000 0.00089 0.00089 2.66414 R26 2.81376 0.00017 0.00000 -0.00453 -0.00459 2.80917 R27 2.30652 -0.00007 0.00000 -0.00013 -0.00013 2.30639 R28 2.06492 0.00010 0.00000 0.00225 0.00235 2.06727 A1 2.09572 -0.00005 0.00000 -0.01626 -0.01728 2.07843 A2 2.10047 0.00000 0.00000 0.01012 0.01019 2.11065 A3 1.61301 0.00016 0.00000 0.01837 0.01849 1.63150 A4 1.43995 0.00017 0.00000 0.02854 0.02883 1.46877 A5 2.02298 0.00002 0.00000 -0.00718 -0.00687 2.01611 A6 1.73009 -0.00002 0.00000 0.02529 0.02516 1.75524 A7 2.19017 -0.00011 0.00000 0.02598 0.02565 2.21582 A8 1.70643 -0.00009 0.00000 -0.00842 -0.00825 1.69818 A9 1.42284 -0.00001 0.00000 -0.01589 -0.01576 1.40709 A10 2.06350 0.00017 0.00000 -0.00459 -0.00534 2.05816 A11 2.10654 -0.00016 0.00000 0.00345 0.00377 2.11031 A12 2.10047 0.00000 0.00000 0.00156 0.00199 2.10247 A13 2.06008 -0.00004 0.00000 0.00567 0.00529 2.06537 A14 2.10201 0.00006 0.00000 -0.00198 -0.00165 2.10035 A15 1.82770 -0.00005 0.00000 -0.02797 -0.02833 1.79938 A16 2.10868 -0.00002 0.00000 -0.00435 -0.00430 2.10438 A17 1.59870 -0.00003 0.00000 0.00731 0.00771 1.60641 A18 2.08306 -0.00014 0.00000 0.01375 0.01301 2.09607 A19 2.10585 0.00011 0.00000 -0.00837 -0.00825 2.09760 A20 1.61841 -0.00001 0.00000 -0.00720 -0.00727 1.61114 A21 2.02214 0.00003 0.00000 0.00545 0.00570 2.02784 A22 1.75432 0.00001 0.00000 -0.02401 -0.02404 1.73028 A23 2.21438 0.00003 0.00000 -0.02282 -0.02300 2.19138 A24 1.69782 0.00001 0.00000 0.00363 0.00378 1.70161 A25 1.41094 -0.00001 0.00000 0.01066 0.01084 1.42178 A26 1.98179 -0.00001 0.00000 -0.00234 -0.00488 1.97691 A27 1.92568 -0.00006 0.00000 -0.00224 -0.00148 1.92420 A28 1.86833 0.00004 0.00000 0.01106 0.01178 1.88011 A29 1.92221 0.00003 0.00000 -0.00540 -0.00486 1.91735 A30 1.90259 -0.00001 0.00000 0.00677 0.00775 1.91034 A31 1.85822 0.00000 0.00000 -0.00760 -0.00800 1.85022 A32 1.98078 0.00006 0.00000 0.00432 0.00170 1.98249 A33 1.92479 -0.00010 0.00000 -0.00448 -0.00365 1.92114 A34 1.87642 0.00001 0.00000 -0.00821 -0.00748 1.86893 A35 1.91943 0.00005 0.00000 0.00332 0.00390 1.92333 A36 1.90625 -0.00007 0.00000 -0.00547 -0.00443 1.90183 A37 1.85107 0.00005 0.00000 0.01069 0.01025 1.86132 A38 1.74016 0.00004 0.00000 0.00517 0.00542 1.74558 A39 1.86823 -0.00011 0.00000 0.01382 0.01308 1.88132 A40 1.55703 0.00008 0.00000 0.01357 0.01392 1.57095 A41 1.86916 -0.00012 0.00000 -0.00794 -0.00800 1.86116 A42 2.10130 0.00011 0.00000 0.00847 0.00809 2.10938 A43 2.20350 0.00001 0.00000 -0.01631 -0.01632 2.18718 A44 1.90282 -0.00003 0.00000 0.00234 0.00222 1.90504 A45 2.35451 0.00003 0.00000 -0.00247 -0.00243 2.35208 A46 2.02586 0.00001 0.00000 0.00012 0.00016 2.02602 A47 1.88310 0.00019 0.00000 0.00237 0.00219 1.88529 A48 1.90357 -0.00008 0.00000 -0.00126 -0.00152 1.90205 A49 2.02683 0.00002 0.00000 -0.00128 -0.00115 2.02568 A50 2.35278 0.00007 0.00000 0.00254 0.00267 2.35544 A51 1.88241 -0.00004 0.00000 -0.01529 -0.01586 1.86655 A52 1.73601 0.00000 0.00000 -0.00659 -0.00649 1.72952 A53 1.57283 -0.00007 0.00000 -0.01250 -0.01211 1.56072 A54 1.86599 0.00006 0.00000 0.00463 0.00447 1.87046 A55 2.19370 -0.00003 0.00000 0.01495 0.01478 2.20848 A56 2.10042 0.00003 0.00000 -0.00172 -0.00197 2.09846 A57 1.11771 0.00001 0.00000 -0.01624 -0.01654 1.10117 A58 1.34398 -0.00006 0.00000 0.02300 0.02257 1.36655 A59 1.10121 0.00005 0.00000 0.01323 0.01288 1.11409 D1 -0.59057 0.00004 0.00000 -0.01862 -0.01793 -0.60849 D2 2.72082 -0.00002 0.00000 -0.02154 -0.02095 2.69987 D3 2.94304 0.00010 0.00000 0.02202 0.02247 2.96552 D4 -0.02876 0.00004 0.00000 0.01909 0.01945 -0.00930 D5 1.18968 0.00011 0.00000 0.01924 0.01918 1.20886 D6 -1.78212 0.00005 0.00000 0.01632 0.01616 -1.76596 D7 1.62425 0.00001 0.00000 0.02567 0.02557 1.64982 D8 -1.34755 -0.00005 0.00000 0.02274 0.02255 -1.32500 D9 0.52969 0.00012 0.00000 0.10598 0.10597 0.63566 D10 2.69212 0.00015 0.00000 0.11008 0.10954 2.80166 D11 -1.58039 0.00017 0.00000 0.11585 0.11564 -1.46475 D12 -2.98720 0.00006 0.00000 0.07096 0.07159 -2.91561 D13 -0.82476 0.00009 0.00000 0.07506 0.07515 -0.74961 D14 1.18591 0.00011 0.00000 0.08083 0.08125 1.26717 D15 -1.18402 -0.00005 0.00000 0.07288 0.07359 -1.11043 D16 0.97841 -0.00002 0.00000 0.07698 0.07716 1.05557 D17 2.98909 0.00000 0.00000 0.08276 0.08326 3.07235 D18 -1.27084 0.00000 0.00000 0.05906 0.05953 -1.21131 D19 0.89160 0.00003 0.00000 0.06316 0.06309 0.95469 D20 2.90227 0.00005 0.00000 0.06894 0.06919 2.97147 D21 -2.98851 0.00010 0.00000 0.04214 0.04223 -2.94629 D22 -1.04479 -0.00005 0.00000 0.03973 0.03972 -1.00508 D23 1.18752 -0.00003 0.00000 0.03048 0.03069 1.21821 D24 -0.87693 0.00008 0.00000 0.03309 0.03286 -0.84408 D25 1.06678 -0.00007 0.00000 0.03069 0.03035 1.09713 D26 -2.98408 -0.00005 0.00000 0.02144 0.02132 -2.96276 D27 1.18152 0.00008 0.00000 0.02954 0.02957 1.21109 D28 3.12524 -0.00007 0.00000 0.02714 0.02706 -3.13089 D29 -0.92562 -0.00005 0.00000 0.01789 0.01803 -0.90759 D30 -1.93443 -0.00011 0.00000 0.02039 0.02035 -1.91409 D31 0.19137 -0.00007 0.00000 0.02895 0.02924 0.22061 D32 2.21363 -0.00007 0.00000 0.01328 0.01351 2.22713 D33 0.00955 -0.00006 0.00000 -0.02675 -0.02677 -0.01722 D34 -2.96472 -0.00003 0.00000 -0.02192 -0.02203 -2.98675 D35 -1.20498 -0.00008 0.00000 -0.03190 -0.03147 -1.23646 D36 2.98197 -0.00002 0.00000 -0.02364 -0.02358 2.95839 D37 0.00769 0.00001 0.00000 -0.01882 -0.01884 -0.01114 D38 1.76743 -0.00004 0.00000 -0.02879 -0.02828 1.73915 D39 0.60359 0.00004 0.00000 -0.00602 -0.00651 0.59708 D40 -2.95326 0.00004 0.00000 0.02501 0.02474 -2.92852 D41 -1.20587 0.00007 0.00000 0.02358 0.02354 -1.18233 D42 -2.70600 0.00002 0.00000 -0.01062 -0.01100 -2.71699 D43 0.02034 0.00002 0.00000 0.02041 0.02025 0.04060 D44 1.76774 0.00004 0.00000 0.01898 0.01906 1.78679 D45 0.96442 -0.00017 0.00000 0.03000 0.02946 0.99388 D46 3.09535 -0.00013 0.00000 0.02478 0.02469 3.12005 D47 -0.61326 0.00015 0.00000 0.09561 0.09558 -0.51768 D48 -2.78080 0.00016 0.00000 0.10622 0.10671 -2.67410 D49 1.48726 0.00017 0.00000 0.11022 0.11041 1.59767 D50 2.92426 0.00013 0.00000 0.06936 0.06888 2.99313 D51 0.75672 0.00014 0.00000 0.07997 0.08000 0.83671 D52 -1.25841 0.00014 0.00000 0.08397 0.08370 -1.17471 D53 1.11814 0.00011 0.00000 0.07654 0.07589 1.19403 D54 -1.04940 0.00011 0.00000 0.08715 0.08702 -0.96239 D55 -3.06453 0.00012 0.00000 0.09115 0.09071 -2.97381 D56 1.21050 0.00011 0.00000 0.06372 0.06314 1.27365 D57 -0.95704 0.00012 0.00000 0.07433 0.07427 -0.88277 D58 -2.97216 0.00012 0.00000 0.07833 0.07797 -2.89419 D59 1.02891 -0.00021 0.00000 0.03552 0.03547 1.06438 D60 2.97181 -0.00016 0.00000 0.03322 0.03303 3.00484 D61 -1.20246 -0.00014 0.00000 0.02835 0.02816 -1.17430 D62 -1.07467 -0.00007 0.00000 0.02706 0.02747 -1.04720 D63 0.86823 -0.00002 0.00000 0.02476 0.02504 0.89327 D64 2.97715 0.00000 0.00000 0.01989 0.02017 2.99732 D65 -3.13581 -0.00011 0.00000 0.02621 0.02628 -3.10953 D66 -1.19292 -0.00005 0.00000 0.02391 0.02385 -1.16907 D67 0.91600 -0.00004 0.00000 0.01904 0.01898 0.93498 D68 -0.20259 0.00000 0.00000 0.02722 0.02720 -0.17539 D69 -2.21937 -0.00003 0.00000 0.01640 0.01625 -2.20313 D70 0.05535 -0.00009 0.00000 -0.13379 -0.13377 -0.07842 D71 -2.11000 -0.00004 0.00000 -0.13362 -0.13323 -2.24323 D72 2.14855 -0.00009 0.00000 -0.14523 -0.14525 2.00330 D73 2.22478 -0.00014 0.00000 -0.14266 -0.14302 2.08176 D74 0.05943 -0.00009 0.00000 -0.14250 -0.14248 -0.08305 D75 -1.96521 -0.00015 0.00000 -0.15411 -0.15449 -2.11970 D76 -2.02569 -0.00013 0.00000 -0.15097 -0.15095 -2.17664 D77 2.09214 -0.00008 0.00000 -0.15080 -0.15041 1.94173 D78 0.06751 -0.00013 0.00000 -0.16241 -0.16242 -0.09492 D79 1.92720 -0.00007 0.00000 0.02714 0.02647 1.95367 D80 -1.21617 -0.00013 0.00000 0.01833 0.01777 -1.19840 D81 -0.01579 0.00007 0.00000 0.01245 0.01254 -0.00325 D82 3.12402 0.00001 0.00000 0.00363 0.00384 3.12786 D83 -2.70097 0.00008 0.00000 0.04815 0.04814 -2.65283 D84 0.43884 0.00002 0.00000 0.03934 0.03944 0.47828 D85 0.01112 -0.00005 0.00000 -0.05015 -0.05024 -0.03912 D86 -1.84196 -0.00006 0.00000 -0.03841 -0.03833 -1.88028 D87 1.81811 -0.00018 0.00000 -0.07172 -0.07214 1.74596 D88 1.86437 -0.00010 0.00000 -0.04193 -0.04213 1.82224 D89 0.01130 -0.00011 0.00000 -0.03019 -0.03022 -0.01892 D90 -2.61182 -0.00023 0.00000 -0.06350 -0.06404 -2.67586 D91 -1.76809 -0.00008 0.00000 -0.07176 -0.07137 -1.83947 D92 2.66202 -0.00009 0.00000 -0.06001 -0.05946 2.60256 D93 0.03890 -0.00021 0.00000 -0.09333 -0.09328 -0.05438 D94 -1.75926 -0.00011 0.00000 -0.01491 -0.01560 -1.77487 D95 1.93195 -0.00007 0.00000 0.02381 0.02278 1.95473 D96 0.01366 0.00000 0.00000 0.01192 0.01168 0.02534 D97 -3.12653 0.00005 0.00000 0.01888 0.01856 -3.10797 D98 -0.00660 -0.00007 0.00000 -0.03075 -0.03057 -0.03717 D99 3.13376 0.00001 0.00000 -0.03354 -0.03326 3.10050 D100 -1.95913 0.00013 0.00000 0.05642 0.05700 -1.90213 D101 -0.00331 0.00011 0.00000 0.03858 0.03852 0.03522 D102 2.65309 0.00020 0.00000 0.07556 0.07559 2.72869 D103 1.18403 0.00003 0.00000 0.05995 0.06041 1.24444 D104 3.13985 0.00001 0.00000 0.04210 0.04194 -3.10139 D105 -0.48693 0.00010 0.00000 0.07908 0.07901 -0.40792 D106 -1.43162 0.00007 0.00000 0.01908 0.01980 -1.41182 D107 -1.95947 0.00011 0.00000 0.02464 0.02543 -1.93404 D108 2.29160 -0.00008 0.00000 -0.02090 -0.02057 2.27104 D109 1.76375 -0.00004 0.00000 -0.01534 -0.01494 1.74882 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.256181 0.001800 NO RMS Displacement 0.051014 0.001200 NO Predicted change in Energy=-3.607422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392891 1.357540 0.129622 2 6 0 -2.327907 0.696374 -0.657153 3 6 0 -2.335245 -0.699776 -0.630011 4 6 0 -1.394012 -1.351060 0.165693 5 6 0 -0.958145 -0.745465 1.452622 6 6 0 -1.014757 0.775192 1.451086 7 1 0 -1.230167 2.443149 0.024902 8 1 0 -2.932335 1.242753 -1.395490 9 1 0 -2.954297 -1.265837 -1.340732 10 1 0 -1.235937 -2.436747 0.060843 11 1 0 0.080760 -1.088740 1.712166 12 1 0 -1.628844 -1.144828 2.263832 13 1 0 -0.032190 1.200464 1.793108 14 1 0 -1.789269 1.113400 2.195450 15 6 0 0.266444 0.715705 -1.072948 16 6 0 1.397588 1.118419 -0.189919 17 8 0 2.039753 -0.038379 0.295395 18 6 0 1.394653 -1.161421 -0.261526 19 6 0 0.258332 -0.699236 -1.101161 20 1 0 -0.069029 1.363730 -1.881995 21 8 0 1.865730 2.184730 0.174428 22 8 0 1.865596 -2.249228 0.029124 23 1 0 -0.124317 -1.332384 -1.907033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389391 0.000000 3 C 2.386969 1.396433 0.000000 4 C 2.708840 2.396084 1.394000 0.000000 5 C 2.522294 2.899362 2.497170 1.487586 0.000000 6 C 1.492776 2.485004 2.872313 2.513368 1.521712 7 H 1.102721 2.172891 3.395304 3.800354 3.504232 8 H 2.170030 1.099548 2.171611 3.395821 3.995270 9 H 3.388515 2.170234 1.099443 2.170499 3.472498 10 H 3.798154 3.394755 2.168601 1.102133 2.207861 11 H 3.265024 3.821253 3.387354 2.152985 1.124510 12 H 3.297328 3.522906 3.011877 2.121289 1.125784 13 H 2.154847 3.395320 3.845320 3.318632 2.181734 14 H 2.117633 2.932811 3.401312 3.217096 2.167473 15 C 2.147445 2.627531 2.994757 2.926237 3.164355 16 C 2.818875 3.778325 4.175352 3.744038 3.423665 17 O 3.709328 4.530305 4.520446 3.678410 3.290370 18 C 3.777375 4.179160 3.776380 2.827567 2.940575 19 C 2.910617 2.972121 2.636025 2.181750 2.829092 20 H 2.408164 2.654832 3.310779 3.649478 4.044614 21 O 3.362271 4.526955 5.159040 4.809138 4.265454 22 O 4.861750 5.170398 4.525741 3.383845 3.501594 23 H 3.604571 3.245592 2.630434 2.430775 3.510987 6 7 8 9 10 6 C 0.000000 7 H 2.205104 0.000000 8 H 3.463916 2.521079 0.000000 9 H 3.965080 4.312094 2.509284 0.000000 10 H 3.506885 4.880032 4.305508 2.507630 0.000000 11 H 2.177743 4.127909 4.916516 4.308494 2.505529 12 H 2.173508 4.247980 4.559636 3.842441 2.583910 13 H 1.123954 2.471026 4.310428 4.943916 4.204646 14 H 1.126203 2.606167 3.770701 4.418443 4.179266 15 C 2.831212 2.535584 3.257914 3.790962 3.671591 16 C 2.937705 2.950620 4.496343 5.093913 4.431426 17 O 3.365643 4.113822 5.405743 5.396675 4.066611 18 C 3.533945 4.468182 5.078263 4.482071 2.941153 19 C 3.210710 3.654892 3.746773 3.270996 2.569443 20 H 3.514286 2.479848 2.906862 3.941111 4.424920 21 O 3.451646 3.110260 5.135503 6.118397 5.566982 22 O 4.411975 5.621581 6.102754 5.106362 3.107358 23 H 4.063462 4.382913 3.844213 2.886851 2.515523 11 12 13 14 15 11 H 0.000000 12 H 1.797283 0.000000 13 H 2.293418 2.875983 0.000000 14 H 2.929162 2.264951 1.804657 0.000000 15 C 3.323757 4.264716 2.922063 3.881565 0.000000 16 C 3.197423 4.505826 2.446097 3.980712 1.490438 17 O 2.635935 4.307851 2.840920 4.426987 2.363393 18 C 2.372142 3.939447 3.440335 4.620487 2.335565 19 C 2.845708 3.883705 3.474199 4.283219 1.415245 20 H 4.353739 5.090557 3.678913 4.432545 1.089512 21 O 4.033158 5.259621 2.681605 4.311763 2.504335 22 O 2.713854 4.292404 4.314349 5.418328 3.544386 23 H 3.633184 4.437893 4.484958 5.058092 2.245676 16 17 18 19 20 16 C 0.000000 17 O 1.409286 0.000000 18 C 2.280966 1.409801 0.000000 19 C 2.330695 2.358085 1.486549 0.000000 20 H 2.252613 3.339745 3.338363 2.229954 0.000000 21 O 1.220215 2.233189 3.407153 3.539508 2.940444 22 O 3.407060 2.233626 1.220487 2.502662 4.522014 23 H 3.357248 3.347886 2.245929 1.093950 2.696796 21 22 23 21 O 0.000000 22 O 4.436338 0.000000 23 H 4.545642 2.923878 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 -1.407189 1.327238 0.070110 2 6 0 -2.321138 0.613076 -0.694795 3 6 0 -2.287551 -0.781010 -0.621176 4 6 0 -1.328892 -1.377526 0.196368 5 6 0 -0.913048 -0.716904 1.462688 6 6 0 -1.014253 0.800540 1.410472 7 1 0 -1.276222 2.413074 -0.070605 8 1 0 -2.940152 1.116594 -1.451299 9 1 0 -2.888584 -1.388348 -1.313039 10 1 0 -1.138859 -2.460986 0.127834 11 1 0 0.135064 -1.020683 1.734172 12 1 0 -1.573041 -1.108588 2.286327 13 1 0 -0.045138 1.265640 1.738758 14 1 0 -1.799550 1.140426 2.142674 15 6 0 0.272193 0.694774 -1.109375 16 6 0 1.389614 1.159704 -0.239538 17 8 0 2.064666 0.039059 0.284436 18 6 0 1.453691 -1.120358 -0.235179 19 6 0 0.305647 -0.719949 -1.090454 20 1 0 -0.080850 1.305386 -1.939766 21 8 0 1.825681 2.250840 0.089387 22 8 0 1.955883 -2.183587 0.091833 23 1 0 -0.056965 -1.390527 -1.875033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213075 0.8824467 0.6762979 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7754373861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 0.016858 -0.000853 -0.020557 Ang= 3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501159877071E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9989 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 0.005529637 0.003363931 0.005771989 2 6 -0.004924569 -0.003548426 -0.003818409 3 6 -0.000951003 -0.000114882 -0.001241764 4 6 0.001125757 -0.000367188 -0.001886360 5 6 0.000783590 0.000455472 0.000721745 6 6 -0.000140964 0.000984714 -0.000251399 7 1 -0.000392587 -0.000061550 -0.000254714 8 1 -0.000238136 -0.000134212 -0.000040944 9 1 -0.000114461 -0.000047632 -0.000191366 10 1 0.000021939 -0.000201550 0.000572096 11 1 -0.000219686 -0.000282530 0.000458427 12 1 -0.000468775 0.000367492 -0.000166670 13 1 -0.000123932 -0.000443193 0.000041138 14 1 0.000386557 0.000361922 0.000166641 15 6 0.000941813 -0.006594565 0.002443809 16 6 -0.000286981 -0.000702118 -0.001630708 17 8 0.000555894 0.000567890 -0.000240463 18 6 -0.000518353 0.001035485 -0.000228939 19 6 -0.001304589 0.001453971 0.000329478 20 1 -0.000257516 0.001932644 -0.001409784 21 8 -0.000051357 0.000574170 0.000449963 22 8 -0.000108404 -0.000244203 0.000187468 23 1 0.000756128 0.001644359 0.000218767 ------------------------------------------------------------------- Cartesian Forces: Max 0.006594565 RMS 0.001735194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006646599 RMS 0.000643229 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 10 11 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03871 0.00179 0.00271 0.00658 0.00828 Eigenvalues --- 0.01030 0.01178 0.01274 0.01356 0.01702 Eigenvalues --- 0.01729 0.02119 0.02190 0.02765 0.02892 Eigenvalues --- 0.03061 0.03232 0.03268 0.03341 0.03406 Eigenvalues --- 0.03463 0.03780 0.04348 0.04571 0.04934 Eigenvalues --- 0.05547 0.06152 0.06498 0.06974 0.07121 Eigenvalues --- 0.07278 0.08419 0.09895 0.10012 0.10466 Eigenvalues --- 0.11891 0.13879 0.14795 0.16870 0.23197 Eigenvalues --- 0.25178 0.25824 0.28330 0.30305 0.31949 Eigenvalues --- 0.32014 0.32120 0.33693 0.33955 0.34538 Eigenvalues --- 0.35229 0.35890 0.37269 0.37367 0.37809 Eigenvalues --- 0.38831 0.40917 0.40964 0.49491 0.57723 Eigenvalues --- 0.67429 1.18450 1.192781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D92 1 0.45389 0.43488 0.25887 0.21043 0.16762 D90 D108 D83 D39 D84 1 -0.14357 -0.13957 -0.13291 -0.12782 -0.12610 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06089 -0.09999 -0.00094 -0.03871 2 R2 0.02132 -0.01389 0.00068 0.00179 3 R3 0.00658 -0.01061 -0.00017 0.00271 4 R4 -0.25072 0.43488 -0.00062 0.00658 5 R5 0.05906 0.21043 -0.00013 0.00828 6 R6 -0.02751 0.06169 0.00024 0.01030 7 R7 -0.00270 0.00410 0.00008 0.01178 8 R8 0.03861 -0.08730 0.00007 0.01274 9 R9 -0.00267 0.00264 0.00003 0.01356 10 R10 0.23070 0.08086 -0.00001 0.01702 11 R11 0.01750 -0.01489 -0.00026 0.01729 12 R12 0.00673 -0.00228 -0.00017 0.02119 13 R13 -0.26086 0.45389 0.00038 0.02190 14 R14 0.08013 0.25887 -0.00021 0.02765 15 R15 0.00069 0.00649 -0.00011 0.02892 16 R16 -0.00175 0.00056 0.00056 0.03061 17 R17 -0.00266 0.00255 0.00017 0.03232 18 R18 -0.00161 0.00028 0.00063 0.03268 19 R19 -0.00276 0.00343 0.00042 0.03341 20 R20 0.00539 -0.00698 -0.00040 0.03406 21 R21 0.05834 -0.11113 0.00008 0.03463 22 R22 0.01535 -0.02465 0.00093 0.03780 23 R23 0.00078 0.00662 -0.00059 0.04348 24 R24 0.00052 -0.00052 0.00003 0.04571 25 R25 0.00053 0.00479 0.00005 0.04934 26 R26 0.00621 -0.00795 -0.00012 0.05547 27 R27 0.00045 0.00002 -0.00013 0.06152 28 R28 0.01812 -0.01057 0.00083 0.06498 29 A1 -0.04799 0.02447 -0.00006 0.06974 30 A2 -0.01341 0.02655 -0.00040 0.07121 31 A3 0.06972 -0.04994 0.00049 0.07278 32 A4 0.06170 -0.03733 0.00052 0.08419 33 A5 -0.00258 0.00699 0.00054 0.09895 34 A6 0.05379 -0.04175 0.00034 0.10012 35 A7 0.05352 -0.07037 0.00054 0.10466 36 A8 0.02907 -0.04660 -0.00022 0.11891 37 A9 0.03214 -0.01986 -0.00069 0.13879 38 A10 -0.02690 0.02072 0.00086 0.14795 39 A11 -0.00170 0.01549 0.00030 0.16870 40 A12 0.03191 -0.03528 -0.00163 0.23197 41 A13 -0.00783 0.02473 0.00240 0.25178 42 A14 0.03370 -0.01677 0.00018 0.25824 43 A15 -0.02202 -0.01352 0.00017 0.28330 44 A16 -0.02266 -0.00347 -0.00003 0.30305 45 A17 0.07052 -0.03253 0.00226 0.31949 46 A18 -0.04476 0.02351 0.00090 0.32014 47 A19 -0.01410 0.02389 0.00127 0.32120 48 A20 0.07028 -0.05671 -0.00088 0.33693 49 A21 -0.00028 0.00761 0.00008 0.33955 50 A22 0.06560 -0.04840 -0.00173 0.34538 51 A23 0.06438 -0.07891 0.00047 0.35229 52 A24 0.02161 -0.04181 -0.00168 0.35890 53 A25 0.02613 -0.01429 0.00115 0.37269 54 A26 -0.01707 0.01190 0.00043 0.37367 55 A27 0.00064 0.00217 -0.00221 0.37809 56 A28 0.00431 -0.01542 0.00222 0.38831 57 A29 0.00418 0.00950 -0.00004 0.40917 58 A30 0.00407 -0.01486 0.00247 0.40964 59 A31 0.00540 0.00557 0.00514 0.49491 60 A32 -0.01260 0.02044 -0.00242 0.57723 61 A33 -0.00102 -0.00329 -0.00072 0.67429 62 A34 0.00471 -0.01455 0.00018 1.18450 63 A35 0.00062 0.00756 0.00029 1.19278 64 A36 0.00472 -0.01927 0.000001000.00000 65 A37 0.00486 0.00746 0.000001000.00000 66 A38 -0.00397 -0.04516 0.000001000.00000 67 A39 0.00837 -0.01004 0.000001000.00000 68 A40 0.15017 -0.09055 0.000001000.00000 69 A41 -0.00800 0.01253 0.000001000.00000 70 A42 -0.00577 0.03011 0.000001000.00000 71 A43 -0.07390 0.03706 0.000001000.00000 72 A44 0.00384 -0.01071 0.000001000.00000 73 A45 -0.00331 0.00570 0.000001000.00000 74 A46 -0.00056 0.00506 0.000001000.00000 75 A47 0.00932 -0.00942 0.000001000.00000 76 A48 0.00419 -0.01903 0.000001000.00000 77 A49 -0.00049 0.00636 0.000001000.00000 78 A50 -0.00373 0.01271 0.000001000.00000 79 A51 0.00012 -0.00924 0.000001000.00000 80 A52 -0.00870 -0.05121 0.000001000.00000 81 A53 0.16444 -0.07643 0.000001000.00000 82 A54 -0.00907 0.02846 0.000001000.00000 83 A55 -0.07577 0.01471 0.000001000.00000 84 A56 0.00280 0.02473 0.000001000.00000 85 A57 -0.14736 0.12007 0.000001000.00000 86 A58 -0.12935 0.06985 0.000001000.00000 87 A59 -0.16090 0.10779 0.000001000.00000 88 D1 -0.13959 0.10616 0.000001000.00000 89 D2 -0.16494 0.10327 0.000001000.00000 90 D3 0.02950 -0.04812 0.000001000.00000 91 D4 0.00414 -0.05102 0.000001000.00000 92 D5 -0.04574 0.03320 0.000001000.00000 93 D6 -0.07109 0.03031 0.000001000.00000 94 D7 -0.05227 0.00668 0.000001000.00000 95 D8 -0.07763 0.00379 0.000001000.00000 96 D9 0.13162 -0.10877 0.000001000.00000 97 D10 0.12236 -0.08630 0.000001000.00000 98 D11 0.13019 -0.08720 0.000001000.00000 99 D12 -0.03042 0.04185 0.000001000.00000 100 D13 -0.03967 0.06432 0.000001000.00000 101 D14 -0.03185 0.06343 0.000001000.00000 102 D15 0.03100 -0.03193 0.000001000.00000 103 D16 0.02174 -0.00946 0.000001000.00000 104 D17 0.02957 -0.01035 0.000001000.00000 105 D18 0.04300 -0.02081 0.000001000.00000 106 D19 0.03374 0.00166 0.000001000.00000 107 D20 0.04157 0.00076 0.000001000.00000 108 D21 0.01936 0.00221 0.000001000.00000 109 D22 0.01158 -0.00586 0.000001000.00000 110 D23 -0.00540 -0.00493 0.000001000.00000 111 D24 -0.00295 0.00738 0.000001000.00000 112 D25 -0.01072 -0.00069 0.000001000.00000 113 D26 -0.02770 0.00024 0.000001000.00000 114 D27 0.01551 -0.00842 0.000001000.00000 115 D28 0.00773 -0.01648 0.000001000.00000 116 D29 -0.00925 -0.01555 0.000001000.00000 117 D30 -0.03509 0.01411 0.000001000.00000 118 D31 -0.02759 -0.00982 0.000001000.00000 119 D32 0.00234 -0.02778 0.000001000.00000 120 D33 -0.00027 0.01271 0.000001000.00000 121 D34 -0.01887 -0.01632 0.000001000.00000 122 D35 0.06386 -0.06998 0.000001000.00000 123 D36 0.02164 0.02062 0.000001000.00000 124 D37 0.00305 -0.00841 0.000001000.00000 125 D38 0.08578 -0.06207 0.000001000.00000 126 D39 0.15003 -0.12782 0.000001000.00000 127 D40 -0.02663 0.03812 0.000001000.00000 128 D41 0.03855 -0.04109 0.000001000.00000 129 D42 0.17444 -0.10007 0.000001000.00000 130 D43 -0.00223 0.06586 0.000001000.00000 131 D44 0.06296 -0.01334 0.000001000.00000 132 D45 0.10814 -0.03526 0.000001000.00000 133 D46 0.16007 -0.06490 0.000001000.00000 134 D47 -0.14557 0.11852 0.000001000.00000 135 D48 -0.13910 0.09576 0.000001000.00000 136 D49 -0.14826 0.09661 0.000001000.00000 137 D50 0.02674 -0.04432 0.000001000.00000 138 D51 0.03321 -0.06707 0.000001000.00000 139 D52 0.02405 -0.06623 0.000001000.00000 140 D53 -0.03358 0.02784 0.000001000.00000 141 D54 -0.02712 0.00508 0.000001000.00000 142 D55 -0.03628 0.00593 0.000001000.00000 143 D56 -0.04773 0.01689 0.000001000.00000 144 D57 -0.04126 -0.00586 0.000001000.00000 145 D58 -0.05042 -0.00502 0.000001000.00000 146 D59 -0.00858 -0.00763 0.000001000.00000 147 D60 -0.02176 0.00065 0.000001000.00000 148 D61 0.00995 0.00779 0.000001000.00000 149 D62 0.01289 -0.01272 0.000001000.00000 150 D63 -0.00030 -0.00443 0.000001000.00000 151 D64 0.03142 0.00270 0.000001000.00000 152 D65 -0.00773 0.00133 0.000001000.00000 153 D66 -0.02091 0.00962 0.000001000.00000 154 D67 0.01080 0.01675 0.000001000.00000 155 D68 0.03204 0.01191 0.000001000.00000 156 D69 0.00164 0.02731 0.000001000.00000 157 D70 0.00846 -0.00128 0.000001000.00000 158 D71 0.01863 -0.01790 0.000001000.00000 159 D72 0.00964 -0.01997 0.000001000.00000 160 D73 0.00014 0.01736 0.000001000.00000 161 D74 0.01032 0.00073 0.000001000.00000 162 D75 0.00133 -0.00134 0.000001000.00000 163 D76 0.01137 0.02095 0.000001000.00000 164 D77 0.02154 0.00432 0.000001000.00000 165 D78 0.01255 0.00226 0.000001000.00000 166 D79 0.00509 -0.00446 0.000001000.00000 167 D80 0.00169 0.00234 0.000001000.00000 168 D81 0.00004 0.02037 0.000001000.00000 169 D82 -0.00336 0.02718 0.000001000.00000 170 D83 0.17989 -0.13291 0.000001000.00000 171 D84 0.17649 -0.12610 0.000001000.00000 172 D85 -0.00463 0.00851 0.000001000.00000 173 D86 0.00872 0.05823 0.000001000.00000 174 D87 0.17857 -0.09391 0.000001000.00000 175 D88 -0.00908 -0.04115 0.000001000.00000 176 D89 0.00427 0.00857 0.000001000.00000 177 D90 0.17411 -0.14357 0.000001000.00000 178 D91 -0.17325 0.11790 0.000001000.00000 179 D92 -0.15990 0.16762 0.000001000.00000 180 D93 0.00995 0.01548 0.000001000.00000 181 D94 -0.08627 0.10443 0.000001000.00000 182 D95 0.10412 -0.07121 0.000001000.00000 183 D96 -0.00438 -0.04264 0.000001000.00000 184 D97 -0.00167 -0.04805 0.000001000.00000 185 D98 0.00678 0.04873 0.000001000.00000 186 D99 0.00125 0.05756 0.000001000.00000 187 D100 -0.00127 -0.01330 0.000001000.00000 188 D101 -0.00719 -0.03517 0.000001000.00000 189 D102 -0.19004 0.10205 0.000001000.00000 190 D103 0.00573 -0.02445 0.000001000.00000 191 D104 -0.00018 -0.04632 0.000001000.00000 192 D105 -0.18303 0.09089 0.000001000.00000 193 D106 -0.11623 0.03075 0.000001000.00000 194 D107 -0.10935 0.06807 0.000001000.00000 195 D108 0.08035 -0.13957 0.000001000.00000 196 D109 0.08723 -0.10225 0.000001000.00000 RFO step: Lambda0=2.299832467D-05 Lambda=-5.67537609D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02391431 RMS(Int)= 0.00036443 Iteration 2 RMS(Cart)= 0.00042219 RMS(Int)= 0.00010464 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62557 0.00665 0.00000 0.01147 0.01157 2.63714 R2 2.82094 -0.00053 0.00000 -0.00604 -0.00606 2.81488 R3 2.08384 -0.00009 0.00000 -0.00124 -0.00124 2.08260 R4 4.05808 0.00019 0.00000 0.04171 0.04166 4.09974 R5 4.55077 0.00059 0.00000 0.02271 0.02274 4.57351 R6 2.63888 -0.00102 0.00000 0.00020 0.00030 2.63918 R7 2.07785 0.00009 0.00000 -0.00025 -0.00025 2.07760 R8 2.63428 0.00100 0.00000 -0.00059 -0.00067 2.63360 R9 2.07765 0.00021 0.00000 0.00025 0.00025 2.07790 R10 4.97080 0.00008 0.00000 0.01980 0.01978 4.99058 R11 2.81113 0.00157 0.00000 0.00454 0.00454 2.81567 R12 2.08273 0.00015 0.00000 0.00024 0.00024 2.08296 R13 4.12291 -0.00003 0.00000 -0.01568 -0.01578 4.10713 R14 4.59350 -0.00052 0.00000 -0.00329 -0.00319 4.59031 R15 2.87562 0.00031 0.00000 0.00072 0.00070 2.87632 R16 2.12502 -0.00001 0.00000 -0.00087 -0.00087 2.12415 R17 2.12742 0.00003 0.00000 0.00060 0.00060 2.12802 R18 2.12397 -0.00026 0.00000 -0.00010 -0.00010 2.12386 R19 2.12821 -0.00005 0.00000 0.00001 0.00001 2.12823 R20 2.81652 -0.00082 0.00000 -0.00403 -0.00402 2.81250 R21 2.67443 -0.00259 0.00000 -0.01001 -0.01012 2.66431 R22 2.05888 0.00180 0.00000 0.00628 0.00630 2.06518 R23 2.66316 -0.00085 0.00000 0.00054 0.00058 2.66374 R24 2.30587 0.00062 0.00000 0.00059 0.00059 2.30647 R25 2.66414 -0.00011 0.00000 -0.00019 -0.00018 2.66395 R26 2.80917 -0.00024 0.00000 0.00264 0.00261 2.81178 R27 2.30639 0.00022 0.00000 0.00011 0.00011 2.30650 R28 2.06727 -0.00060 0.00000 -0.00303 -0.00301 2.06425 A1 2.07843 0.00026 0.00000 0.00855 0.00831 2.08674 A2 2.11065 -0.00021 0.00000 -0.00723 -0.00725 2.10340 A3 1.63150 -0.00057 0.00000 -0.01225 -0.01222 1.61927 A4 1.46877 -0.00064 0.00000 -0.01669 -0.01663 1.45214 A5 2.01611 0.00000 0.00000 0.00688 0.00693 2.02304 A6 1.75524 0.00015 0.00000 -0.01075 -0.01079 1.74446 A7 2.21582 0.00050 0.00000 -0.01065 -0.01074 2.20508 A8 1.69818 0.00031 0.00000 0.00300 0.00305 1.70123 A9 1.40709 -0.00004 0.00000 0.00509 0.00513 1.41222 A10 2.05816 -0.00073 0.00000 0.00302 0.00288 2.06104 A11 2.11031 0.00057 0.00000 -0.00224 -0.00218 2.10813 A12 2.10247 0.00011 0.00000 -0.00112 -0.00104 2.10143 A13 2.06537 -0.00017 0.00000 -0.00304 -0.00312 2.06225 A14 2.10035 -0.00008 0.00000 0.00086 0.00094 2.10129 A15 1.79938 -0.00018 0.00000 0.01588 0.01578 1.81515 A16 2.10438 0.00024 0.00000 0.00282 0.00282 2.10721 A17 1.60641 0.00044 0.00000 -0.00398 -0.00388 1.60253 A18 2.09607 0.00062 0.00000 -0.00447 -0.00462 2.09145 A19 2.09760 -0.00051 0.00000 0.00535 0.00537 2.10297 A20 1.61114 0.00032 0.00000 0.00443 0.00439 1.61553 A21 2.02784 -0.00018 0.00000 -0.00622 -0.00619 2.02165 A22 1.73028 -0.00038 0.00000 0.01014 0.01013 1.74041 A23 2.19138 -0.00047 0.00000 0.00894 0.00889 2.20026 A24 1.70161 0.00024 0.00000 0.00009 0.00015 1.70175 A25 1.42178 0.00036 0.00000 -0.00206 -0.00200 1.41978 A26 1.97691 0.00038 0.00000 0.00524 0.00475 1.98166 A27 1.92420 0.00003 0.00000 -0.00061 -0.00048 1.92372 A28 1.88011 -0.00019 0.00000 -0.00586 -0.00572 1.87439 A29 1.91735 -0.00031 0.00000 0.00225 0.00232 1.91967 A30 1.91034 0.00000 0.00000 -0.00527 -0.00504 1.90531 A31 1.85022 0.00007 0.00000 0.00395 0.00387 1.85410 A32 1.98249 -0.00047 0.00000 -0.00098 -0.00150 1.98099 A33 1.92114 0.00043 0.00000 0.00356 0.00373 1.92487 A34 1.86893 0.00006 0.00000 0.00267 0.00280 1.87174 A35 1.92333 -0.00017 0.00000 -0.00302 -0.00295 1.92038 A36 1.90183 0.00037 0.00000 0.00262 0.00287 1.90469 A37 1.86132 -0.00020 0.00000 -0.00496 -0.00505 1.85627 A38 1.74558 -0.00038 0.00000 -0.00581 -0.00577 1.73981 A39 1.88132 0.00059 0.00000 -0.00314 -0.00334 1.87798 A40 1.57095 -0.00022 0.00000 -0.00944 -0.00936 1.56159 A41 1.86116 0.00062 0.00000 0.00589 0.00589 1.86705 A42 2.10938 -0.00064 0.00000 -0.00735 -0.00750 2.10189 A43 2.18718 -0.00003 0.00000 0.01075 0.01076 2.19794 A44 1.90504 0.00027 0.00000 -0.00158 -0.00162 1.90342 A45 2.35208 -0.00022 0.00000 0.00139 0.00140 2.35348 A46 2.02602 -0.00005 0.00000 0.00025 0.00026 2.02628 A47 1.88529 -0.00095 0.00000 -0.00201 -0.00206 1.88323 A48 1.90205 0.00045 0.00000 0.00141 0.00131 1.90336 A49 2.02568 -0.00013 0.00000 0.00048 0.00053 2.02621 A50 2.35544 -0.00032 0.00000 -0.00189 -0.00184 2.35360 A51 1.86655 0.00020 0.00000 0.00587 0.00571 1.87226 A52 1.72952 0.00025 0.00000 0.00554 0.00555 1.73508 A53 1.56072 -0.00012 0.00000 0.00650 0.00661 1.56733 A54 1.87046 -0.00039 0.00000 -0.00293 -0.00295 1.86751 A55 2.20848 0.00020 0.00000 -0.00804 -0.00809 2.20039 A56 2.09846 0.00005 0.00000 0.00245 0.00238 2.10083 A57 1.10117 -0.00016 0.00000 0.01042 0.01035 1.11152 A58 1.36655 0.00063 0.00000 -0.01061 -0.01073 1.35582 A59 1.11409 0.00021 0.00000 -0.00615 -0.00625 1.10784 D1 -0.60849 -0.00034 0.00000 0.00598 0.00614 -0.60235 D2 2.69987 -0.00003 0.00000 0.00838 0.00851 2.70838 D3 2.96552 -0.00047 0.00000 -0.01733 -0.01716 2.94836 D4 -0.00930 -0.00016 0.00000 -0.01493 -0.01480 -0.02410 D5 1.20886 -0.00045 0.00000 -0.01199 -0.01203 1.19682 D6 -1.76596 -0.00014 0.00000 -0.00960 -0.00967 -1.77563 D7 1.64982 -0.00007 0.00000 -0.01452 -0.01455 1.63527 D8 -1.32500 0.00024 0.00000 -0.01213 -0.01219 -1.33719 D9 0.63566 -0.00011 0.00000 -0.04803 -0.04799 0.58767 D10 2.80166 -0.00035 0.00000 -0.04998 -0.05009 2.75156 D11 -1.46475 -0.00033 0.00000 -0.05254 -0.05259 -1.51734 D12 -2.91561 -0.00004 0.00000 -0.02941 -0.02919 -2.94480 D13 -0.74961 -0.00028 0.00000 -0.03136 -0.03129 -0.78090 D14 1.26717 -0.00026 0.00000 -0.03391 -0.03379 1.23338 D15 -1.11043 0.00040 0.00000 -0.02960 -0.02940 -1.13983 D16 1.05557 0.00016 0.00000 -0.03155 -0.03151 1.02407 D17 3.07235 0.00018 0.00000 -0.03411 -0.03400 3.03835 D18 -1.21131 0.00019 0.00000 -0.02292 -0.02277 -1.23408 D19 0.95469 -0.00005 0.00000 -0.02486 -0.02487 0.92982 D20 2.97147 -0.00002 0.00000 -0.02742 -0.02737 2.94410 D21 -2.94629 -0.00074 0.00000 -0.02403 -0.02400 -2.97028 D22 -1.00508 -0.00002 0.00000 -0.02096 -0.02096 -1.02604 D23 1.21821 0.00001 0.00000 -0.01395 -0.01391 1.20431 D24 -0.84408 -0.00058 0.00000 -0.02023 -0.02024 -0.86431 D25 1.09713 0.00013 0.00000 -0.01716 -0.01720 1.07994 D26 -2.96276 0.00016 0.00000 -0.01014 -0.01015 -2.97291 D27 1.21109 -0.00046 0.00000 -0.01481 -0.01478 1.19631 D28 -3.13089 0.00026 0.00000 -0.01173 -0.01174 3.14056 D29 -0.90759 0.00028 0.00000 -0.00472 -0.00469 -0.91228 D30 -1.91409 0.00029 0.00000 -0.00750 -0.00751 -1.92160 D31 0.22061 0.00028 0.00000 -0.01393 -0.01385 0.20676 D32 2.22713 0.00033 0.00000 -0.00320 -0.00315 2.22399 D33 -0.01722 0.00015 0.00000 0.01511 0.01510 -0.00212 D34 -2.98675 0.00018 0.00000 0.01063 0.01061 -2.97614 D35 -1.23646 0.00056 0.00000 0.01624 0.01633 -1.22012 D36 2.95839 -0.00011 0.00000 0.01261 0.01262 2.97101 D37 -0.01114 -0.00009 0.00000 0.00814 0.00814 -0.00301 D38 1.73915 0.00030 0.00000 0.01374 0.01386 1.75301 D39 0.59708 -0.00007 0.00000 -0.00118 -0.00128 0.59580 D40 -2.92852 -0.00032 0.00000 -0.01847 -0.01855 -2.94708 D41 -1.18233 0.00008 0.00000 -0.01495 -0.01494 -1.19727 D42 -2.71699 -0.00013 0.00000 0.00311 0.00303 -2.71396 D43 0.04060 -0.00038 0.00000 -0.01419 -0.01424 0.02635 D44 1.78679 0.00002 0.00000 -0.01066 -0.01064 1.77616 D45 0.99388 0.00039 0.00000 -0.01457 -0.01471 0.97917 D46 3.12005 0.00040 0.00000 -0.01189 -0.01192 3.10813 D47 -0.51768 -0.00060 0.00000 -0.04117 -0.04120 -0.55887 D48 -2.67410 -0.00050 0.00000 -0.04746 -0.04735 -2.72145 D49 1.59767 -0.00049 0.00000 -0.04856 -0.04852 1.54915 D50 2.99313 -0.00029 0.00000 -0.02699 -0.02715 2.96598 D51 0.83671 -0.00018 0.00000 -0.03329 -0.03331 0.80341 D52 -1.17471 -0.00017 0.00000 -0.03439 -0.03447 -1.20918 D53 1.19403 -0.00031 0.00000 -0.03086 -0.03102 1.16301 D54 -0.96239 -0.00021 0.00000 -0.03715 -0.03718 -0.99957 D55 -2.97381 -0.00020 0.00000 -0.03825 -0.03834 -3.01216 D56 1.27365 -0.00035 0.00000 -0.02462 -0.02478 1.24887 D57 -0.88277 -0.00025 0.00000 -0.03091 -0.03093 -0.91371 D58 -2.89419 -0.00024 0.00000 -0.03202 -0.03210 -2.92629 D59 1.06438 0.00085 0.00000 -0.01750 -0.01754 1.04684 D60 3.00484 0.00059 0.00000 -0.01682 -0.01689 2.98795 D61 -1.17430 0.00065 0.00000 -0.01270 -0.01275 -1.18705 D62 -1.04720 0.00021 0.00000 -0.01533 -0.01528 -1.06247 D63 0.89327 -0.00005 0.00000 -0.01465 -0.01463 0.87864 D64 2.99732 0.00000 0.00000 -0.01053 -0.01049 2.98682 D65 -3.10953 0.00042 0.00000 -0.01127 -0.01128 -3.12081 D66 -1.16907 0.00016 0.00000 -0.01059 -0.01062 -1.17970 D67 0.93498 0.00021 0.00000 -0.00647 -0.00649 0.92849 D68 -0.17539 0.00005 0.00000 -0.01368 -0.01370 -0.18909 D69 -2.20313 0.00010 0.00000 -0.00611 -0.00615 -2.20928 D70 -0.07842 0.00007 0.00000 0.05937 0.05937 -0.01904 D71 -2.24323 -0.00002 0.00000 0.05775 0.05785 -2.18538 D72 2.00330 0.00010 0.00000 0.06393 0.06395 2.06726 D73 2.08176 0.00014 0.00000 0.06406 0.06397 2.14573 D74 -0.08305 0.00006 0.00000 0.06244 0.06245 -0.02060 D75 -2.11970 0.00018 0.00000 0.06862 0.06855 -2.05115 D76 -2.17664 0.00005 0.00000 0.06708 0.06707 -2.10957 D77 1.94173 -0.00003 0.00000 0.06546 0.06554 2.00728 D78 -0.09492 0.00008 0.00000 0.07165 0.07165 -0.02327 D79 1.95367 0.00046 0.00000 -0.00835 -0.00855 1.94512 D80 -1.19840 0.00064 0.00000 -0.00061 -0.00078 -1.19918 D81 -0.00325 -0.00023 0.00000 -0.00448 -0.00445 -0.00770 D82 3.12786 -0.00006 0.00000 0.00326 0.00331 3.13118 D83 -2.65283 -0.00019 0.00000 -0.02495 -0.02491 -2.67775 D84 0.47828 -0.00001 0.00000 -0.01721 -0.01715 0.46113 D85 -0.03912 0.00042 0.00000 0.02752 0.02749 -0.01164 D86 -1.88028 0.00021 0.00000 0.02010 0.02014 -1.86015 D87 1.74596 0.00051 0.00000 0.03721 0.03709 1.78306 D88 1.82224 0.00050 0.00000 0.02219 0.02211 1.84434 D89 -0.01892 0.00029 0.00000 0.01477 0.01476 -0.00417 D90 -2.67586 0.00060 0.00000 0.03187 0.03172 -2.64414 D91 -1.83947 0.00024 0.00000 0.03719 0.03729 -1.80218 D92 2.60256 0.00004 0.00000 0.02977 0.02994 2.63250 D93 -0.05438 0.00034 0.00000 0.04688 0.04690 -0.00748 D94 -1.77487 0.00065 0.00000 0.01348 0.01323 -1.76163 D95 1.95473 0.00057 0.00000 -0.00808 -0.00839 1.94634 D96 0.02534 0.00006 0.00000 -0.00834 -0.00840 0.01694 D97 -3.10797 -0.00008 0.00000 -0.01447 -0.01454 -3.12251 D98 -0.03717 0.00013 0.00000 0.01758 0.01763 -0.01954 D99 3.10050 -0.00008 0.00000 0.01700 0.01707 3.11757 D100 -1.90213 -0.00046 0.00000 -0.02816 -0.02799 -1.93012 D101 0.03522 -0.00026 0.00000 -0.02046 -0.02047 0.01475 D102 2.72869 -0.00048 0.00000 -0.03963 -0.03963 2.68906 D103 1.24444 -0.00021 0.00000 -0.02744 -0.02730 1.21714 D104 -3.10139 0.00000 0.00000 -0.01973 -0.01978 -3.12118 D105 -0.40792 -0.00022 0.00000 -0.03890 -0.03894 -0.44686 D106 -1.41182 -0.00024 0.00000 -0.00863 -0.00842 -1.42024 D107 -1.93404 -0.00021 0.00000 -0.01043 -0.01021 -1.94425 D108 2.27104 0.00020 0.00000 0.01230 0.01241 2.28345 D109 1.74882 0.00022 0.00000 0.01050 0.01062 1.75944 Item Value Threshold Converged? Maximum Force 0.006647 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.119225 0.001800 NO RMS Displacement 0.023903 0.001200 NO Predicted change in Energy=-3.002668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396809 1.357175 0.149058 2 6 0 -2.333409 0.696899 -0.647358 3 6 0 -2.331635 -0.699689 -0.643824 4 6 0 -1.393538 -1.354156 0.152348 5 6 0 -0.979731 -0.756880 1.453153 6 6 0 -0.995503 0.765118 1.455673 7 1 0 -1.238129 2.442602 0.043130 8 1 0 -2.942848 1.250679 -1.375803 9 1 0 -2.941984 -1.258640 -1.367783 10 1 0 -1.232768 -2.439767 0.049526 11 1 0 0.038968 -1.131074 1.745931 12 1 0 -1.691935 -1.135288 2.239074 13 1 0 0.008572 1.159967 1.770443 14 1 0 -1.733699 1.125304 2.226181 15 6 0 0.266061 0.707287 -1.083499 16 6 0 1.400067 1.133090 -0.218750 17 8 0 2.051738 -0.011863 0.282602 18 6 0 1.398838 -1.146230 -0.241038 19 6 0 0.263365 -0.702560 -1.094151 20 1 0 -0.090163 1.355385 -1.888101 21 8 0 1.861805 2.208532 0.127535 22 8 0 1.862801 -2.228568 0.079920 23 1 0 -0.100550 -1.338967 -1.903962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395515 0.000000 3 C 2.394421 1.396594 0.000000 4 C 2.711335 2.393682 1.393643 0.000000 5 C 2.518700 2.891031 2.495642 1.489989 0.000000 6 C 1.489572 2.493469 2.887697 2.519605 1.522082 7 H 1.102067 2.173451 3.397301 3.801507 3.505941 8 H 2.174116 1.099419 2.171016 3.394226 3.985864 9 H 3.395712 2.171062 1.099577 2.172005 3.472733 10 H 3.801788 3.396429 2.171662 1.102257 2.205970 11 H 3.286768 3.833730 3.393638 2.154378 1.124050 12 H 3.266136 3.478490 2.984974 2.119286 1.126099 13 H 2.154734 3.397803 3.842340 3.302266 2.179844 14 H 2.117003 2.966548 3.453267 3.250264 2.169944 15 C 2.169490 2.635825 2.986791 2.920810 3.182826 16 C 2.829843 3.783227 4.179158 3.758768 3.468527 17 O 3.712759 4.538357 4.532695 3.699817 3.333923 18 C 3.772912 4.182331 3.778633 2.827606 2.946094 19 C 2.923056 2.983513 2.633786 2.173399 2.834959 20 H 2.420195 2.646734 3.285689 3.633707 4.051786 21 O 3.368062 4.526070 5.161170 4.826036 4.315699 22 O 4.846380 5.166766 4.522673 3.372475 3.483048 23 H 3.628273 3.272532 2.640902 2.429086 3.518807 6 7 8 9 10 6 C 0.000000 7 H 2.206378 0.000000 8 H 3.470617 2.517959 0.000000 9 H 3.981996 4.311959 2.509332 0.000000 10 H 3.507824 4.882376 4.309911 2.515004 0.000000 11 H 2.179432 4.159528 4.930436 4.312489 2.491541 12 H 2.170317 4.222489 4.508322 3.819327 2.589715 13 H 1.123901 2.486570 4.314855 4.940031 4.178584 14 H 1.126210 2.597418 3.801585 4.478808 4.206957 15 C 2.835892 2.557968 3.267693 3.773227 3.665267 16 C 2.945819 2.956938 4.495943 5.088620 4.446246 17 O 3.356407 4.111566 5.412043 5.405135 4.091091 18 C 3.502135 4.462518 5.087544 4.486082 2.946696 19 C 3.200067 3.666053 3.764874 3.264715 2.562089 20 H 3.514098 2.495901 2.900211 3.903427 4.411703 21 O 3.465776 3.109905 5.124666 6.110127 5.584725 22 O 4.361737 5.606867 6.108891 5.111023 3.102915 23 H 4.063898 4.402899 3.881221 2.892696 2.511931 11 12 13 14 15 11 H 0.000000 12 H 1.799787 0.000000 13 H 2.291374 2.894742 0.000000 14 H 2.909335 2.261014 1.801224 0.000000 15 C 3.381836 4.274146 2.901069 3.889442 0.000000 16 C 3.292264 4.554878 2.427729 3.974699 1.488310 17 O 2.728591 4.370921 2.785926 4.404563 2.360519 18 C 2.407805 3.962822 3.361167 4.589099 2.329903 19 C 2.880979 3.888552 3.426343 4.284152 1.409890 20 H 4.405150 5.079636 3.665090 4.436380 1.092846 21 O 4.134599 5.316841 2.689444 4.301784 2.503345 22 O 2.703045 4.300390 4.216421 5.365604 3.538695 23 H 3.658470 4.442831 4.444978 5.079162 2.234887 16 17 18 19 20 16 C 0.000000 17 O 1.409591 0.000000 18 C 2.279429 1.409704 0.000000 19 C 2.329813 2.360251 1.487932 0.000000 20 H 2.248763 3.342014 3.344850 2.233938 0.000000 21 O 1.220529 2.233892 3.406554 3.538641 2.932717 22 O 3.406475 2.233956 1.220545 2.503065 4.531213 23 H 3.347067 3.342845 2.247360 1.092356 2.694418 21 22 23 21 O 0.000000 22 O 4.437355 0.000000 23 H 4.534596 2.929492 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 -1.385644 1.347663 0.115993 2 6 0 -2.313339 0.668470 -0.674918 3 6 0 -2.297963 -0.727883 -0.654093 4 6 0 -1.355956 -1.363259 0.152853 5 6 0 -0.951945 -0.745946 1.447367 6 6 0 -0.982559 0.775740 1.431003 7 1 0 -1.237230 2.433199 -0.002898 8 1 0 -2.925930 1.207223 -1.411938 9 1 0 -2.900632 -1.301677 -1.372855 10 1 0 -1.184301 -2.448433 0.063947 11 1 0 0.069458 -1.106512 1.747726 12 1 0 -1.662812 -1.121570 2.235831 13 1 0 0.016659 1.184251 1.743790 14 1 0 -1.726568 1.138173 2.194836 15 6 0 0.287220 0.698904 -1.103566 16 6 0 1.414388 1.146427 -0.240849 17 8 0 2.075661 0.014183 0.276536 18 6 0 1.435444 -1.132897 -0.234926 19 6 0 0.298298 -0.710927 -1.096775 20 1 0 -0.072858 1.333500 -1.917166 21 8 0 1.864568 2.230529 0.093444 22 8 0 1.908957 -2.206598 0.100757 23 1 0 -0.056934 -1.360815 -1.899705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198238 0.8807113 0.6754534 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5453441248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.007272 0.000636 0.008233 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504071849195E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 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 -0.001028837 -0.000685757 -0.000733350 2 6 0.000843826 0.000923760 0.000643907 3 6 -0.000421495 -0.000079483 -0.000092712 4 6 0.000468355 -0.000220518 0.000387525 5 6 -0.000030470 -0.000095745 -0.000135759 6 6 0.000008874 -0.000094654 -0.000053927 7 1 -0.000070031 0.000053094 0.000009193 8 1 0.000033268 0.000034888 0.000014700 9 1 0.000021280 0.000042265 -0.000042682 10 1 -0.000030906 -0.000019287 0.000025417 11 1 -0.000004558 -0.000066528 0.000059847 12 1 -0.000090263 0.000011150 -0.000087317 13 1 0.000050683 0.000004155 -0.000081327 14 1 0.000083014 0.000055632 0.000076502 15 6 0.000008644 0.000036214 -0.000318946 16 6 -0.000034393 0.000053495 0.000088567 17 8 -0.000005729 0.000037976 -0.000073233 18 6 0.000190049 -0.000092702 -0.000003348 19 6 0.000190299 0.000106755 0.000139721 20 1 0.000066074 -0.000035171 0.000129215 21 8 0.000007560 0.000025086 -0.000005239 22 8 -0.000089692 -0.000000825 0.000095908 23 1 -0.000165555 0.000006201 -0.000042662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028837 RMS 0.000270971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136872 RMS 0.000102518 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 10 11 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03882 0.00144 0.00354 0.00651 0.00834 Eigenvalues --- 0.00921 0.01119 0.01218 0.01352 0.01703 Eigenvalues --- 0.01731 0.02094 0.02173 0.02772 0.02894 Eigenvalues --- 0.03064 0.03233 0.03267 0.03340 0.03364 Eigenvalues --- 0.03456 0.03787 0.04316 0.04528 0.04922 Eigenvalues --- 0.05551 0.06140 0.06501 0.06969 0.07121 Eigenvalues --- 0.07279 0.08401 0.09894 0.09997 0.10462 Eigenvalues --- 0.11887 0.13876 0.14785 0.16873 0.23210 Eigenvalues --- 0.25174 0.25837 0.28320 0.30328 0.31974 Eigenvalues --- 0.32018 0.32128 0.33695 0.33963 0.34551 Eigenvalues --- 0.35233 0.35889 0.37285 0.37369 0.37816 Eigenvalues --- 0.38833 0.40921 0.40987 0.49506 0.57739 Eigenvalues --- 0.67394 1.18451 1.192771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D92 1 0.45067 0.44137 0.25617 0.21994 0.16435 D90 D108 D39 D83 A57 1 -0.14534 -0.13901 -0.12472 -0.12472 0.11881 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05910 -0.10010 0.00021 -0.03882 2 R2 0.02276 -0.01463 0.00021 0.00144 3 R3 0.00676 -0.01064 -0.00010 0.00354 4 R4 -0.25658 0.44137 -0.00004 0.00651 5 R5 0.05625 0.21994 0.00005 0.00834 6 R6 -0.02753 0.06239 0.00004 0.00921 7 R7 -0.00267 0.00409 0.00002 0.01119 8 R8 0.03891 -0.08745 0.00001 0.01218 9 R9 -0.00271 0.00260 0.00001 0.01352 10 R10 0.22795 0.08264 -0.00003 0.01703 11 R11 0.01647 -0.01390 -0.00004 0.01731 12 R12 0.00672 -0.00224 0.00006 0.02094 13 R13 -0.26012 0.45067 -0.00009 0.02173 14 R14 0.07888 0.25617 -0.00008 0.02772 15 R15 0.00038 0.00667 -0.00004 0.02894 16 R16 -0.00164 0.00048 0.00004 0.03064 17 R17 -0.00275 0.00260 -0.00002 0.03233 18 R18 -0.00161 0.00036 -0.00003 0.03267 19 R19 -0.00278 0.00339 -0.00004 0.03340 20 R20 0.00572 -0.00684 -0.00007 0.03364 21 R21 0.05972 -0.11213 0.00001 0.03456 22 R22 0.01400 -0.02423 -0.00002 0.03787 23 R23 0.00059 0.00702 0.00006 0.04316 24 R24 0.00044 -0.00048 0.00005 0.04528 25 R25 0.00067 0.00449 0.00000 0.04922 26 R26 0.00609 -0.00777 0.00012 0.05551 27 R27 0.00044 -0.00001 -0.00004 0.06140 28 R28 0.01883 -0.01107 -0.00009 0.06501 29 A1 -0.04759 0.02355 0.00007 0.06969 30 A2 -0.01108 0.02520 0.00002 0.07121 31 A3 0.07099 -0.04961 0.00001 0.07279 32 A4 0.06353 -0.03643 0.00002 0.08401 33 A5 -0.00296 0.00725 -0.00004 0.09894 34 A6 0.05498 -0.04373 0.00008 0.09997 35 A7 0.05520 -0.07364 -0.00003 0.10462 36 A8 0.02874 -0.04735 -0.00007 0.11887 37 A9 0.03132 -0.02012 0.00000 0.13876 38 A10 -0.02742 0.02157 0.00004 0.14785 39 A11 -0.00118 0.01554 0.00000 0.16873 40 A12 0.03204 -0.03551 -0.00001 0.23210 41 A13 -0.00701 0.02352 -0.00035 0.25174 42 A14 0.03308 -0.01636 -0.00002 0.25837 43 A15 -0.02453 -0.01221 -0.00025 0.28320 44 A16 -0.02300 -0.00280 0.00002 0.30328 45 A17 0.07124 -0.03185 -0.00054 0.31974 46 A18 -0.04532 0.02336 -0.00028 0.32018 47 A19 -0.01584 0.02505 -0.00046 0.32128 48 A20 0.07031 -0.05534 -0.00025 0.33695 49 A21 -0.00003 0.00732 -0.00014 0.33963 50 A22 0.06402 -0.04706 0.00015 0.34551 51 A23 0.06281 -0.07714 0.00007 0.35233 52 A24 0.02213 -0.04040 0.00031 0.35889 53 A25 0.02689 -0.01349 0.00002 0.37285 54 A26 -0.01832 0.01284 0.00010 0.37369 55 A27 0.00125 0.00174 0.00034 0.37816 56 A28 0.00486 -0.01603 -0.00050 0.38833 57 A29 0.00371 0.00986 -0.00002 0.40921 58 A30 0.00526 -0.01578 -0.00026 0.40987 59 A31 0.00485 0.00603 -0.00064 0.49506 60 A32 -0.01165 0.01953 0.00008 0.57739 61 A33 -0.00210 -0.00281 0.00018 0.67394 62 A34 0.00448 -0.01420 0.00001 1.18451 63 A35 0.00113 0.00750 0.00003 1.19277 64 A36 0.00381 -0.01862 0.000001000.00000 65 A37 0.00563 0.00698 0.000001000.00000 66 A38 -0.00286 -0.04695 0.000001000.00000 67 A39 0.00837 -0.01093 0.000001000.00000 68 A40 0.15070 -0.08812 0.000001000.00000 69 A41 -0.00823 0.01213 0.000001000.00000 70 A42 -0.00248 0.02820 0.000001000.00000 71 A43 -0.07453 0.03640 0.000001000.00000 72 A44 0.00373 -0.01055 0.000001000.00000 73 A45 -0.00335 0.00581 0.000001000.00000 74 A46 -0.00039 0.00477 0.000001000.00000 75 A47 0.00966 -0.00969 0.000001000.00000 76 A48 0.00419 -0.01976 0.000001000.00000 77 A49 -0.00063 0.00692 0.000001000.00000 78 A50 -0.00359 0.01288 0.000001000.00000 79 A51 0.00019 -0.00853 0.000001000.00000 80 A52 -0.00911 -0.05044 0.000001000.00000 81 A53 0.16395 -0.07657 0.000001000.00000 82 A54 -0.00924 0.02898 0.000001000.00000 83 A55 -0.07562 0.01595 0.000001000.00000 84 A56 0.00012 0.02491 0.000001000.00000 85 A57 -0.14861 0.11881 0.000001000.00000 86 A58 -0.12774 0.06903 0.000001000.00000 87 A59 -0.16018 0.10750 0.000001000.00000 88 D1 -0.14143 0.10847 0.000001000.00000 89 D2 -0.16746 0.10127 0.000001000.00000 90 D3 0.03114 -0.04927 0.000001000.00000 91 D4 0.00512 -0.05647 0.000001000.00000 92 D5 -0.04394 0.03240 0.000001000.00000 93 D6 -0.06997 0.02520 0.000001000.00000 94 D7 -0.05006 0.00513 0.000001000.00000 95 D8 -0.07608 -0.00207 0.000001000.00000 96 D9 0.13816 -0.11166 0.000001000.00000 97 D10 0.12941 -0.08952 0.000001000.00000 98 D11 0.13750 -0.09061 0.000001000.00000 99 D12 -0.02796 0.04293 0.000001000.00000 100 D13 -0.03671 0.06507 0.000001000.00000 101 D14 -0.02862 0.06398 0.000001000.00000 102 D15 0.03399 -0.03307 0.000001000.00000 103 D16 0.02524 -0.01093 0.000001000.00000 104 D17 0.03333 -0.01202 0.000001000.00000 105 D18 0.04555 -0.02265 0.000001000.00000 106 D19 0.03680 -0.00051 0.000001000.00000 107 D20 0.04489 -0.00160 0.000001000.00000 108 D21 0.02287 0.00255 0.000001000.00000 109 D22 0.01528 -0.00669 0.000001000.00000 110 D23 -0.00345 -0.00487 0.000001000.00000 111 D24 -0.00071 0.00820 0.000001000.00000 112 D25 -0.00830 -0.00104 0.000001000.00000 113 D26 -0.02703 0.00078 0.000001000.00000 114 D27 0.01724 -0.00755 0.000001000.00000 115 D28 0.00965 -0.01680 0.000001000.00000 116 D29 -0.00909 -0.01498 0.000001000.00000 117 D30 -0.03373 0.01334 0.000001000.00000 118 D31 -0.02680 -0.00880 0.000001000.00000 119 D32 0.00229 -0.02746 0.000001000.00000 120 D33 -0.00301 0.01170 0.000001000.00000 121 D34 -0.02122 -0.01725 0.000001000.00000 122 D35 0.06158 -0.06976 0.000001000.00000 123 D36 0.01959 0.02398 0.000001000.00000 124 D37 0.00138 -0.00497 0.000001000.00000 125 D38 0.08417 -0.05748 0.000001000.00000 126 D39 0.14967 -0.12472 0.000001000.00000 127 D40 -0.02521 0.03619 0.000001000.00000 128 D41 0.04093 -0.04085 0.000001000.00000 129 D42 0.17357 -0.09701 0.000001000.00000 130 D43 -0.00131 0.06390 0.000001000.00000 131 D44 0.06483 -0.01314 0.000001000.00000 132 D45 0.11034 -0.03744 0.000001000.00000 133 D46 0.16264 -0.06695 0.000001000.00000 134 D47 -0.14058 0.11521 0.000001000.00000 135 D48 -0.13293 0.09143 0.000001000.00000 136 D49 -0.14203 0.09228 0.000001000.00000 137 D50 0.02936 -0.04221 0.000001000.00000 138 D51 0.03701 -0.06600 0.000001000.00000 139 D52 0.02791 -0.06515 0.000001000.00000 140 D53 -0.03049 0.02737 0.000001000.00000 141 D54 -0.02284 0.00359 0.000001000.00000 142 D55 -0.03195 0.00444 0.000001000.00000 143 D56 -0.04503 0.01642 0.000001000.00000 144 D57 -0.03738 -0.00736 0.000001000.00000 145 D58 -0.04648 -0.00651 0.000001000.00000 146 D59 -0.00534 -0.00922 0.000001000.00000 147 D60 -0.01897 -0.00028 0.000001000.00000 148 D61 0.01159 0.00568 0.000001000.00000 149 D62 0.01538 -0.01341 0.000001000.00000 150 D63 0.00175 -0.00447 0.000001000.00000 151 D64 0.03231 0.00150 0.000001000.00000 152 D65 -0.00579 0.00090 0.000001000.00000 153 D66 -0.01942 0.00984 0.000001000.00000 154 D67 0.01114 0.01580 0.000001000.00000 155 D68 0.03298 0.01104 0.000001000.00000 156 D69 0.00179 0.02586 0.000001000.00000 157 D70 0.00069 0.00258 0.000001000.00000 158 D71 0.01114 -0.01387 0.000001000.00000 159 D72 0.00150 -0.01578 0.000001000.00000 160 D73 -0.00824 0.02189 0.000001000.00000 161 D74 0.00221 0.00543 0.000001000.00000 162 D75 -0.00743 0.00353 0.000001000.00000 163 D76 0.00273 0.02565 0.000001000.00000 164 D77 0.01319 0.00919 0.000001000.00000 165 D78 0.00355 0.00729 0.000001000.00000 166 D79 0.00578 0.00147 0.000001000.00000 167 D80 0.00217 0.01268 0.000001000.00000 168 D81 0.00032 0.02832 0.000001000.00000 169 D82 -0.00329 0.03954 0.000001000.00000 170 D83 0.18150 -0.12472 0.000001000.00000 171 D84 0.17790 -0.11350 0.000001000.00000 172 D85 -0.00803 0.00796 0.000001000.00000 173 D86 0.00593 0.05619 0.000001000.00000 174 D87 0.17333 -0.09303 0.000001000.00000 175 D88 -0.01126 -0.04435 0.000001000.00000 176 D89 0.00269 0.00389 0.000001000.00000 177 D90 0.17009 -0.14534 0.000001000.00000 178 D91 -0.17861 0.11611 0.000001000.00000 179 D92 -0.16466 0.16435 0.000001000.00000 180 D93 0.00275 0.01512 0.000001000.00000 181 D94 -0.08630 0.10430 0.000001000.00000 182 D95 0.10689 -0.07212 0.000001000.00000 183 D96 -0.00322 -0.05037 0.000001000.00000 184 D97 -0.00036 -0.05923 0.000001000.00000 185 D98 0.00484 0.05305 0.000001000.00000 186 D99 -0.00115 0.06158 0.000001000.00000 187 D100 0.00128 -0.01450 0.000001000.00000 188 D101 -0.00485 -0.03499 0.000001000.00000 189 D102 -0.18670 0.10081 0.000001000.00000 190 D103 0.00885 -0.02526 0.000001000.00000 191 D104 0.00272 -0.04575 0.000001000.00000 192 D105 -0.17913 0.09005 0.000001000.00000 193 D106 -0.11326 0.02877 0.000001000.00000 194 D107 -0.10700 0.06613 0.000001000.00000 195 D108 0.08084 -0.13901 0.000001000.00000 196 D109 0.08710 -0.10165 0.000001000.00000 RFO step: Lambda0=1.181617643D-06 Lambda=-4.07137939D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01113642 RMS(Int)= 0.00007510 Iteration 2 RMS(Cart)= 0.00008997 RMS(Int)= 0.00001786 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63714 -0.00114 0.00000 -0.00522 -0.00521 2.63193 R2 2.81488 0.00011 0.00000 0.00120 0.00120 2.81609 R3 2.08260 0.00004 0.00000 0.00076 0.00076 2.08337 R4 4.09974 0.00008 0.00000 0.00144 0.00143 4.10117 R5 4.57351 0.00000 0.00000 0.00417 0.00417 4.57768 R6 2.63918 0.00030 0.00000 0.00036 0.00037 2.63955 R7 2.07760 -0.00001 0.00000 0.00025 0.00025 2.07785 R8 2.63360 0.00031 0.00000 0.00366 0.00365 2.63725 R9 2.07790 -0.00001 0.00000 -0.00034 -0.00034 2.07756 R10 4.99058 0.00003 0.00000 0.00018 0.00020 4.99078 R11 2.81567 -0.00031 0.00000 -0.00096 -0.00097 2.81471 R12 2.08296 0.00001 0.00000 -0.00010 -0.00010 2.08286 R13 4.10713 -0.00001 0.00000 -0.01014 -0.01016 4.09697 R14 4.59031 0.00002 0.00000 -0.01234 -0.01234 4.57797 R15 2.87632 0.00004 0.00000 -0.00004 -0.00004 2.87628 R16 2.12415 0.00003 0.00000 -0.00005 -0.00005 2.12410 R17 2.12802 -0.00001 0.00000 0.00014 0.00014 2.12816 R18 2.12386 0.00002 0.00000 0.00027 0.00027 2.12413 R19 2.12823 0.00002 0.00000 -0.00010 -0.00010 2.12813 R20 2.81250 0.00003 0.00000 -0.00024 -0.00024 2.81225 R21 2.66431 -0.00001 0.00000 0.00098 0.00097 2.66528 R22 2.06518 -0.00009 0.00000 -0.00081 -0.00081 2.06437 R23 2.66374 0.00002 0.00000 0.00016 0.00016 2.66390 R24 2.30647 0.00002 0.00000 0.00000 0.00000 2.30647 R25 2.66395 0.00003 0.00000 -0.00022 -0.00022 2.66373 R26 2.81178 0.00010 0.00000 0.00078 0.00078 2.81256 R27 2.30650 -0.00001 0.00000 -0.00006 -0.00006 2.30643 R28 2.06425 0.00008 0.00000 0.00107 0.00107 2.06532 A1 2.08674 0.00007 0.00000 0.00385 0.00382 2.09056 A2 2.10340 -0.00009 0.00000 -0.00056 -0.00055 2.10285 A3 1.61927 0.00010 0.00000 -0.00020 -0.00020 1.61908 A4 1.45214 0.00007 0.00000 -0.00322 -0.00321 1.44893 A5 2.02304 0.00002 0.00000 -0.00251 -0.00249 2.02055 A6 1.74446 -0.00010 0.00000 -0.00474 -0.00474 1.73971 A7 2.20508 -0.00012 0.00000 -0.00493 -0.00494 2.20014 A8 1.70123 0.00000 0.00000 0.00302 0.00302 1.70425 A9 1.41222 0.00001 0.00000 0.00591 0.00591 1.41813 A10 2.06104 0.00012 0.00000 0.00075 0.00071 2.06175 A11 2.10813 -0.00011 0.00000 -0.00050 -0.00049 2.10764 A12 2.10143 0.00000 0.00000 -0.00040 -0.00038 2.10105 A13 2.06225 -0.00010 0.00000 -0.00105 -0.00107 2.06118 A14 2.10129 0.00004 0.00000 -0.00034 -0.00033 2.10096 A15 1.81515 -0.00003 0.00000 0.00303 0.00301 1.81817 A16 2.10721 0.00005 0.00000 0.00086 0.00087 2.10807 A17 1.60253 0.00000 0.00000 -0.00081 -0.00079 1.60174 A18 2.09145 -0.00007 0.00000 -0.00384 -0.00387 2.08758 A19 2.10297 0.00007 0.00000 -0.00030 -0.00030 2.10267 A20 1.61553 -0.00006 0.00000 0.00205 0.00205 1.61758 A21 2.02165 -0.00001 0.00000 0.00152 0.00153 2.02318 A22 1.74041 0.00004 0.00000 0.00446 0.00446 1.74486 A23 2.20026 0.00006 0.00000 0.00575 0.00575 2.20601 A24 1.70175 0.00002 0.00000 0.00017 0.00017 1.70192 A25 1.41978 0.00002 0.00000 -0.00296 -0.00296 1.41682 A26 1.98166 -0.00008 0.00000 -0.00082 -0.00094 1.98072 A27 1.92372 -0.00001 0.00000 0.00065 0.00069 1.92441 A28 1.87439 0.00001 0.00000 -0.00202 -0.00199 1.87240 A29 1.91967 0.00008 0.00000 0.00076 0.00080 1.92047 A30 1.90531 0.00001 0.00000 -0.00005 -0.00002 1.90529 A31 1.85410 0.00000 0.00000 0.00158 0.00156 1.85566 A32 1.98099 0.00008 0.00000 0.00064 0.00053 1.98152 A33 1.92487 -0.00003 0.00000 -0.00124 -0.00121 1.92366 A34 1.87174 -0.00003 0.00000 0.00186 0.00189 1.87363 A35 1.92038 -0.00001 0.00000 0.00016 0.00020 1.92058 A36 1.90469 -0.00001 0.00000 0.00041 0.00044 1.90513 A37 1.85627 0.00000 0.00000 -0.00194 -0.00196 1.85431 A38 1.73981 0.00003 0.00000 0.00096 0.00097 1.74078 A39 1.87798 -0.00005 0.00000 -0.00463 -0.00466 1.87332 A40 1.56159 -0.00002 0.00000 0.00175 0.00176 1.56335 A41 1.86705 -0.00001 0.00000 0.00021 0.00021 1.86726 A42 2.10189 -0.00003 0.00000 -0.00127 -0.00128 2.10061 A43 2.19794 0.00006 0.00000 0.00193 0.00194 2.19988 A44 1.90342 -0.00001 0.00000 -0.00018 -0.00018 1.90324 A45 2.35348 -0.00001 0.00000 0.00020 0.00020 2.35368 A46 2.02628 0.00001 0.00000 -0.00003 -0.00003 2.02625 A47 1.88323 0.00005 0.00000 0.00053 0.00052 1.88376 A48 1.90336 -0.00008 0.00000 -0.00015 -0.00015 1.90321 A49 2.02621 0.00005 0.00000 0.00028 0.00028 2.02649 A50 2.35360 0.00003 0.00000 -0.00011 -0.00011 2.35349 A51 1.87226 0.00004 0.00000 0.00485 0.00483 1.87709 A52 1.73508 -0.00006 0.00000 0.00101 0.00102 1.73609 A53 1.56733 0.00000 0.00000 -0.00204 -0.00203 1.56530 A54 1.86751 0.00005 0.00000 -0.00033 -0.00034 1.86717 A55 2.20039 -0.00011 0.00000 -0.00373 -0.00372 2.19667 A56 2.10083 0.00007 0.00000 0.00241 0.00241 2.10324 A57 1.11152 0.00004 0.00000 -0.00110 -0.00111 1.11041 A58 1.35582 -0.00001 0.00000 -0.00122 -0.00124 1.35459 A59 1.10784 -0.00002 0.00000 0.00043 0.00041 1.10825 D1 -0.60235 0.00006 0.00000 0.00465 0.00467 -0.59768 D2 2.70838 0.00004 0.00000 0.00574 0.00576 2.71413 D3 2.94836 0.00006 0.00000 0.00304 0.00304 2.95140 D4 -0.02410 0.00004 0.00000 0.00413 0.00413 -0.01997 D5 1.19682 0.00002 0.00000 -0.00029 -0.00029 1.19654 D6 -1.77563 0.00000 0.00000 0.00080 0.00080 -1.77483 D7 1.63527 -0.00002 0.00000 -0.00210 -0.00211 1.63316 D8 -1.33719 -0.00004 0.00000 -0.00101 -0.00102 -1.33820 D9 0.58767 0.00003 0.00000 -0.02014 -0.02015 0.56751 D10 2.75156 0.00004 0.00000 -0.02041 -0.02043 2.73113 D11 -1.51734 0.00001 0.00000 -0.02233 -0.02234 -1.53967 D12 -2.94480 0.00000 0.00000 -0.01825 -0.01825 -2.96305 D13 -0.78090 0.00001 0.00000 -0.01852 -0.01853 -0.79943 D14 1.23338 -0.00002 0.00000 -0.02044 -0.02043 1.21295 D15 -1.13983 -0.00005 0.00000 -0.01808 -0.01807 -1.15790 D16 1.02407 -0.00004 0.00000 -0.01835 -0.01835 1.00572 D17 3.03835 -0.00006 0.00000 -0.02027 -0.02025 3.01810 D18 -1.23408 -0.00005 0.00000 -0.01509 -0.01508 -1.24916 D19 0.92982 -0.00003 0.00000 -0.01536 -0.01536 0.91446 D20 2.94410 -0.00006 0.00000 -0.01728 -0.01726 2.92684 D21 -2.97028 -0.00009 0.00000 -0.00857 -0.00857 -2.97885 D22 -1.02604 -0.00011 0.00000 -0.00938 -0.00938 -1.03541 D23 1.20431 -0.00006 0.00000 -0.00770 -0.00769 1.19661 D24 -0.86431 -0.00001 0.00000 -0.00543 -0.00544 -0.86976 D25 1.07994 -0.00003 0.00000 -0.00623 -0.00625 1.07368 D26 -2.97291 0.00002 0.00000 -0.00456 -0.00457 -2.97748 D27 1.19631 -0.00002 0.00000 -0.00838 -0.00839 1.18793 D28 3.14056 -0.00003 0.00000 -0.00919 -0.00920 3.13136 D29 -0.91228 0.00001 0.00000 -0.00751 -0.00751 -0.91980 D30 -1.92160 -0.00010 0.00000 -0.00700 -0.00700 -1.92860 D31 0.20676 0.00001 0.00000 -0.00620 -0.00620 0.20056 D32 2.22399 0.00002 0.00000 -0.00584 -0.00584 2.21815 D33 -0.00212 -0.00003 0.00000 0.00202 0.00202 -0.00010 D34 -2.97614 0.00001 0.00000 0.00543 0.00543 -2.97071 D35 -1.22012 0.00001 0.00000 0.00628 0.00630 -1.21383 D36 2.97101 -0.00002 0.00000 0.00093 0.00093 2.97194 D37 -0.00301 0.00002 0.00000 0.00434 0.00434 0.00133 D38 1.75301 0.00002 0.00000 0.00519 0.00520 1.75821 D39 0.59580 0.00003 0.00000 0.00656 0.00654 0.60234 D40 -2.94708 0.00003 0.00000 -0.00058 -0.00058 -2.94766 D41 -1.19727 0.00003 0.00000 0.00081 0.00081 -1.19646 D42 -2.71396 -0.00001 0.00000 0.00301 0.00299 -2.71096 D43 0.02635 -0.00001 0.00000 -0.00413 -0.00413 0.02223 D44 1.77616 -0.00001 0.00000 -0.00273 -0.00273 1.77342 D45 0.97917 -0.00013 0.00000 -0.00649 -0.00650 0.97267 D46 3.10813 -0.00009 0.00000 -0.00651 -0.00651 3.10162 D47 -0.55887 0.00006 0.00000 -0.02192 -0.02191 -0.58078 D48 -2.72145 0.00003 0.00000 -0.02281 -0.02279 -2.74424 D49 1.54915 0.00003 0.00000 -0.02390 -0.02389 1.52526 D50 2.96598 0.00005 0.00000 -0.01476 -0.01476 2.95122 D51 0.80341 0.00001 0.00000 -0.01566 -0.01564 0.78776 D52 -1.20918 0.00001 0.00000 -0.01674 -0.01674 -1.22592 D53 1.16301 0.00000 0.00000 -0.01780 -0.01781 1.14520 D54 -0.99957 -0.00003 0.00000 -0.01869 -0.01869 -1.01826 D55 -3.01216 -0.00003 0.00000 -0.01977 -0.01979 -3.03195 D56 1.24887 -0.00002 0.00000 -0.01536 -0.01537 1.23350 D57 -0.91371 -0.00005 0.00000 -0.01625 -0.01625 -0.92996 D58 -2.92629 -0.00005 0.00000 -0.01734 -0.01735 -2.94364 D59 1.04684 -0.00014 0.00000 -0.00970 -0.00970 1.03714 D60 2.98795 -0.00010 0.00000 -0.00821 -0.00821 2.97974 D61 -1.18705 -0.00004 0.00000 -0.00605 -0.00605 -1.19310 D62 -1.06247 -0.00007 0.00000 -0.00692 -0.00689 -1.06937 D63 0.87864 -0.00003 0.00000 -0.00543 -0.00540 0.87324 D64 2.98682 0.00004 0.00000 -0.00326 -0.00324 2.98358 D65 -3.12081 -0.00008 0.00000 -0.00961 -0.00961 -3.13042 D66 -1.17970 -0.00004 0.00000 -0.00812 -0.00812 -1.18782 D67 0.92849 0.00003 0.00000 -0.00596 -0.00596 0.92253 D68 -0.18909 0.00004 0.00000 -0.00466 -0.00465 -0.19374 D69 -2.20928 0.00002 0.00000 -0.00543 -0.00543 -2.21472 D70 -0.01904 0.00005 0.00000 0.02792 0.02792 0.00887 D71 -2.18538 0.00004 0.00000 0.02895 0.02896 -2.15642 D72 2.06726 0.00005 0.00000 0.03097 0.03096 2.09822 D73 2.14573 0.00003 0.00000 0.02875 0.02874 2.17448 D74 -0.02060 0.00003 0.00000 0.02979 0.02979 0.00919 D75 -2.05115 0.00004 0.00000 0.03181 0.03179 -2.01936 D76 -2.10957 0.00008 0.00000 0.03106 0.03106 -2.07851 D77 2.00728 0.00008 0.00000 0.03209 0.03211 2.03938 D78 -0.02327 0.00009 0.00000 0.03411 0.03411 0.01084 D79 1.94512 -0.00002 0.00000 -0.00822 -0.00824 1.93688 D80 -1.19918 -0.00002 0.00000 -0.01049 -0.01051 -1.20970 D81 -0.00770 0.00003 0.00000 -0.00361 -0.00361 -0.01131 D82 3.13118 0.00002 0.00000 -0.00589 -0.00588 3.12530 D83 -2.67775 -0.00002 0.00000 -0.00585 -0.00586 -2.68361 D84 0.46113 -0.00003 0.00000 -0.00813 -0.00813 0.45300 D85 -0.01164 -0.00006 0.00000 0.00983 0.00983 -0.00180 D86 -1.86015 -0.00003 0.00000 0.00686 0.00686 -1.85329 D87 1.78306 -0.00008 0.00000 0.00928 0.00927 1.79233 D88 1.84434 -0.00005 0.00000 0.00910 0.00910 1.85344 D89 -0.00417 -0.00002 0.00000 0.00613 0.00613 0.00196 D90 -2.64414 -0.00008 0.00000 0.00855 0.00853 -2.63561 D91 -1.80218 -0.00003 0.00000 0.01034 0.01035 -1.79182 D92 2.63250 0.00000 0.00000 0.00737 0.00738 2.63988 D93 -0.00748 -0.00005 0.00000 0.00979 0.00979 0.00231 D94 -1.76163 -0.00002 0.00000 -0.00203 -0.00204 -1.76368 D95 1.94634 -0.00006 0.00000 -0.00398 -0.00400 1.94234 D96 0.01694 -0.00003 0.00000 -0.00062 -0.00063 0.01631 D97 -3.12251 -0.00002 0.00000 0.00118 0.00116 -3.12135 D98 -0.01954 0.00001 0.00000 0.00446 0.00447 -0.01508 D99 3.11757 0.00005 0.00000 0.00864 0.00865 3.12622 D100 -1.93012 -0.00002 0.00000 -0.01232 -0.01230 -1.94242 D101 0.01475 0.00001 0.00000 -0.00675 -0.00675 0.00799 D102 2.68906 0.00000 0.00000 -0.01106 -0.01106 2.67801 D103 1.21714 -0.00007 0.00000 -0.01762 -0.01760 1.19954 D104 -3.12118 -0.00004 0.00000 -0.01205 -0.01205 -3.13323 D105 -0.44686 -0.00005 0.00000 -0.01636 -0.01636 -0.46322 D106 -1.42024 0.00006 0.00000 -0.00122 -0.00121 -1.42144 D107 -1.94425 -0.00002 0.00000 -0.00351 -0.00349 -1.94774 D108 2.28345 0.00001 0.00000 0.00251 0.00252 2.28597 D109 1.75944 -0.00006 0.00000 0.00022 0.00023 1.75967 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.053002 0.001800 NO RMS Displacement 0.011138 0.001200 NO Predicted change in Energy=-2.019694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397578 1.353519 0.152102 2 6 0 -2.333369 0.697344 -0.643828 3 6 0 -2.331465 -0.699442 -0.646895 4 6 0 -1.391624 -1.357176 0.147908 5 6 0 -0.988542 -0.764769 1.453712 6 6 0 -0.985357 0.757288 1.454141 7 1 0 -1.242175 2.440385 0.052038 8 1 0 -2.943607 1.254206 -1.369450 9 1 0 -2.939166 -1.254613 -1.375701 10 1 0 -1.230474 -2.442270 0.040888 11 1 0 0.020659 -1.152045 1.761873 12 1 0 -1.718789 -1.133171 2.227849 13 1 0 0.028219 1.140285 1.753221 14 1 0 -1.705652 1.128118 2.236376 15 6 0 0.263806 0.709009 -1.086599 16 6 0 1.400199 1.142375 -0.228994 17 8 0 2.053243 0.001667 0.280413 18 6 0 1.398716 -1.137457 -0.230393 19 6 0 0.263836 -0.701394 -1.088916 20 1 0 -0.097219 1.353106 -1.891696 21 8 0 1.864257 2.220687 0.105054 22 8 0 1.857901 -2.216980 0.106401 23 1 0 -0.096304 -1.340315 -1.899199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392759 0.000000 3 C 2.392738 1.396791 0.000000 4 C 2.710705 2.394741 1.395574 0.000000 5 C 2.519651 2.888946 2.494045 1.489478 0.000000 6 C 1.490209 2.494435 2.889364 2.518384 1.522060 7 H 1.102470 2.170974 3.396112 3.801710 3.507425 8 H 2.171449 1.099551 2.171071 3.395636 3.983564 9 H 3.393086 2.170890 1.099397 2.174118 3.471377 10 H 3.801093 3.397409 2.173171 1.102203 2.206493 11 H 3.298577 3.840454 3.396984 2.154415 1.124025 12 H 3.255077 3.460495 2.971135 2.117397 1.126175 13 H 2.154517 3.393986 3.835787 3.290941 2.180077 14 H 2.118942 2.979123 3.470572 3.261442 2.170214 15 C 2.170247 2.634673 2.985382 2.921229 3.192738 16 C 2.831496 3.782813 4.182374 3.766177 3.489238 17 O 3.708386 4.536579 4.536201 3.705553 3.349106 18 C 3.764376 4.179221 3.778834 2.824426 2.945183 19 C 2.919433 2.983294 2.632674 2.168024 2.835034 20 H 2.422404 2.643401 3.279381 3.630578 4.058522 21 O 3.375464 4.527854 5.166882 4.837737 4.343994 22 O 4.832048 5.159735 4.518978 3.361606 3.467910 23 H 3.627381 3.276045 2.641009 2.422558 3.517009 6 7 8 9 10 6 C 0.000000 7 H 2.205598 0.000000 8 H 3.471936 2.514462 0.000000 9 H 3.984109 4.309435 2.508831 0.000000 10 H 3.506357 4.882681 4.311358 2.517316 0.000000 11 H 2.179981 4.174187 4.937824 4.314563 2.488334 12 H 2.170342 4.210893 4.487796 3.806526 2.595186 13 H 1.124042 2.489615 4.312285 4.932652 4.165464 14 H 1.126158 2.590018 3.814501 4.499563 4.218250 15 C 2.831625 2.561667 3.265692 3.768079 3.665332 16 C 2.944844 2.957354 4.492415 5.088278 4.454543 17 O 3.343902 4.106005 5.409197 5.407874 4.100366 18 C 3.480160 4.455898 5.086578 4.488059 2.947672 19 C 3.186749 3.666145 3.767062 3.263053 2.557355 20 H 3.512607 2.504236 2.895590 3.891415 4.407269 21 O 3.475898 3.114642 5.120918 6.110910 5.596842 22 O 4.329756 5.595040 6.105878 5.112203 3.097274 23 H 4.054040 4.406136 3.888356 2.891930 2.502915 11 12 13 14 15 11 H 0.000000 12 H 1.800880 0.000000 13 H 2.292359 2.906185 0.000000 14 H 2.899042 2.261343 1.799971 0.000000 15 C 3.411222 4.279004 2.882027 3.885432 0.000000 16 C 3.336322 4.576273 2.410707 3.965421 1.488181 17 O 2.767159 4.394154 2.750697 4.384515 2.360326 18 C 2.422473 3.970114 3.316789 4.566714 2.330353 19 C 2.896414 3.888208 3.394854 4.275928 1.410405 20 H 4.431505 5.077569 3.653278 4.436063 1.092420 21 O 4.185597 5.347227 2.693465 4.298894 2.503328 22 O 2.692607 4.297429 4.163049 5.331546 3.539180 23 H 3.667775 4.439357 4.416905 5.078006 2.233769 16 17 18 19 20 16 C 0.000000 17 O 1.409673 0.000000 18 C 2.279833 1.409586 0.000000 19 C 2.330294 2.360367 1.488343 0.000000 20 H 2.247497 3.341995 3.346738 2.235126 0.000000 21 O 1.220530 2.233945 3.406814 3.539134 2.930375 22 O 3.406941 2.234018 1.220512 2.503363 4.534357 23 H 3.345573 3.342481 2.249700 1.092923 2.693432 21 22 23 21 O 0.000000 22 O 4.437671 0.000000 23 H 4.532280 2.934261 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 -1.367762 1.358488 0.137487 2 6 0 -2.304157 0.706731 -0.661358 3 6 0 -2.307785 -0.690048 -0.665660 4 6 0 -1.372550 -1.352204 0.130902 5 6 0 -0.970386 -0.762548 1.438233 6 6 0 -0.961164 0.759484 1.440021 7 1 0 -1.207799 2.444816 0.038776 8 1 0 -2.910365 1.266648 -1.388006 9 1 0 -2.915860 -1.242163 -1.396473 10 1 0 -1.215439 -2.437835 0.023321 11 1 0 0.036498 -1.154097 1.748568 12 1 0 -1.704021 -1.128728 2.210218 13 1 0 0.053172 1.138192 1.741970 14 1 0 -1.681935 1.132483 2.220785 15 6 0 0.294143 0.708477 -1.097635 16 6 0 1.430099 1.136577 -0.236812 17 8 0 2.077338 -0.007161 0.273211 18 6 0 1.419577 -1.143230 -0.240238 19 6 0 0.288584 -0.701912 -1.101203 20 1 0 -0.062311 1.354708 -1.903058 21 8 0 1.897595 2.212744 0.099350 22 8 0 1.873632 -2.224861 0.096742 23 1 0 -0.072061 -1.338688 -1.912950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200730 0.8811440 0.6755756 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5836700253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005067 -0.000211 0.006113 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504112807438E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9989 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 0.001437175 0.000968833 0.001383007 2 6 -0.001159402 -0.001068520 -0.000940698 3 6 0.000654821 -0.000368903 0.000334914 4 6 -0.000741546 0.000546729 -0.000935678 5 6 0.000080085 0.000090804 0.000048925 6 6 -0.000114315 0.000149853 -0.000024737 7 1 0.000061143 -0.000080378 -0.000051719 8 1 -0.000097910 -0.000030032 0.000011588 9 1 -0.000042940 -0.000081532 0.000073122 10 1 -0.000053747 -0.000011301 0.000053204 11 1 0.000003562 0.000024389 -0.000039812 12 1 0.000045193 0.000000219 0.000056202 13 1 -0.000014240 -0.000023819 0.000029922 14 1 -0.000041150 -0.000017902 -0.000053805 15 6 -0.000036169 0.000016221 0.000238798 16 6 0.000039144 -0.000080155 -0.000157636 17 8 0.000014875 -0.000045664 0.000036850 18 6 -0.000176159 0.000115893 -0.000041126 19 6 -0.000081915 -0.000035515 -0.000059536 20 1 -0.000001517 -0.000035590 -0.000163865 21 8 -0.000051859 -0.000008416 0.000060253 22 8 0.000079996 -0.000033087 -0.000051826 23 1 0.000196875 0.000007874 0.000193655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437175 RMS 0.000400599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642134 RMS 0.000151330 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 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03927 0.00066 0.00369 0.00636 0.00839 Eigenvalues --- 0.00919 0.01122 0.01220 0.01352 0.01692 Eigenvalues --- 0.01725 0.02092 0.02186 0.02776 0.02896 Eigenvalues --- 0.03060 0.03231 0.03270 0.03340 0.03357 Eigenvalues --- 0.03455 0.03774 0.04323 0.04528 0.04927 Eigenvalues --- 0.05551 0.06138 0.06507 0.06969 0.07122 Eigenvalues --- 0.07279 0.08399 0.09895 0.10003 0.10459 Eigenvalues --- 0.11891 0.13876 0.14785 0.16873 0.23198 Eigenvalues --- 0.25197 0.25838 0.28324 0.30331 0.31998 Eigenvalues --- 0.32040 0.32176 0.33694 0.33969 0.34557 Eigenvalues --- 0.35235 0.35903 0.37285 0.37372 0.37833 Eigenvalues --- 0.38876 0.40922 0.40998 0.49564 0.57738 Eigenvalues --- 0.67394 1.18451 1.192781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D92 1 0.45406 0.43699 0.25747 0.21489 0.16366 D90 D108 D39 D83 D47 1 -0.14716 -0.14026 -0.12654 -0.12594 0.12081 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06000 -0.10126 -0.00019 -0.03927 2 R2 0.02286 -0.01481 0.00004 0.00066 3 R3 0.00667 -0.01049 0.00013 0.00369 4 R4 -0.25680 0.43699 0.00006 0.00636 5 R5 0.05536 0.21489 -0.00006 0.00839 6 R6 -0.02752 0.06268 0.00007 0.00919 7 R7 -0.00271 0.00410 -0.00011 0.01122 8 R8 0.03828 -0.08704 0.00005 0.01220 9 R9 -0.00267 0.00255 0.00002 0.01352 10 R10 0.22786 0.07978 0.00001 0.01692 11 R11 0.01642 -0.01405 0.00001 0.01725 12 R12 0.00675 -0.00226 -0.00003 0.02092 13 R13 -0.25963 0.45406 0.00013 0.02186 14 R14 0.08003 0.25747 0.00014 0.02776 15 R15 0.00033 0.00665 0.00004 0.02896 16 R16 -0.00164 0.00064 -0.00002 0.03060 17 R17 -0.00277 0.00252 -0.00002 0.03231 18 R18 -0.00164 0.00035 0.00008 0.03270 19 R19 -0.00277 0.00340 0.00010 0.03340 20 R20 0.00573 -0.00634 -0.00001 0.03357 21 R21 0.05957 -0.11224 0.00000 0.03455 22 R22 0.01420 -0.02431 -0.00011 0.03774 23 R23 0.00057 0.00697 -0.00001 0.04323 24 R24 0.00044 -0.00055 0.00005 0.04528 25 R25 0.00072 0.00462 -0.00006 0.04927 26 R26 0.00603 -0.00806 -0.00005 0.05551 27 R27 0.00044 -0.00004 -0.00001 0.06138 28 R28 0.01856 -0.01101 0.00011 0.06507 29 A1 -0.04778 0.02234 -0.00005 0.06969 30 A2 -0.01112 0.02470 -0.00004 0.07122 31 A3 0.07100 -0.04897 -0.00004 0.07279 32 A4 0.06399 -0.03549 -0.00002 0.08399 33 A5 -0.00254 0.00771 0.00000 0.09895 34 A6 0.05553 -0.04188 -0.00017 0.10003 35 A7 0.05567 -0.07122 0.00002 0.10459 36 A8 0.02842 -0.04748 0.00007 0.11891 37 A9 0.03074 -0.02137 -0.00003 0.13876 38 A10 -0.02725 0.02156 -0.00005 0.14785 39 A11 -0.00122 0.01527 0.00004 0.16873 40 A12 0.03197 -0.03556 -0.00012 0.23198 41 A13 -0.00715 0.02348 0.00044 0.25197 42 A14 0.03313 -0.01605 0.00001 0.25838 43 A15 -0.02519 -0.01297 0.00047 0.28324 44 A16 -0.02277 -0.00291 -0.00011 0.30331 45 A17 0.07130 -0.03202 0.00040 0.31998 46 A18 -0.04553 0.02480 0.00063 0.32040 47 A19 -0.01602 0.02594 0.00105 0.32176 48 A20 0.07030 -0.05626 0.00030 0.33694 49 A21 -0.00059 0.00711 0.00033 0.33969 50 A22 0.06348 -0.04864 -0.00017 0.34557 51 A23 0.06229 -0.07896 -0.00013 0.35235 52 A24 0.02229 -0.04056 -0.00049 0.35903 53 A25 0.02729 -0.01243 0.00003 0.37285 54 A26 -0.01846 0.01330 -0.00019 0.37372 55 A27 0.00124 0.00108 -0.00051 0.37833 56 A28 0.00518 -0.01541 0.00089 0.38876 57 A29 0.00368 0.00954 0.00000 0.40922 58 A30 0.00532 -0.01570 0.00042 0.40998 59 A31 0.00461 0.00580 0.00063 0.49564 60 A32 -0.01141 0.01905 -0.00016 0.57738 61 A33 -0.00206 -0.00256 -0.00005 0.67394 62 A34 0.00417 -0.01459 -0.00003 1.18451 63 A35 0.00104 0.00776 0.00000 1.19278 64 A36 0.00362 -0.01864 0.000001000.00000 65 A37 0.00595 0.00742 0.000001000.00000 66 A38 -0.00299 -0.04603 0.000001000.00000 67 A39 0.00882 -0.00939 0.000001000.00000 68 A40 0.15046 -0.08886 0.000001000.00000 69 A41 -0.00817 0.01167 0.000001000.00000 70 A42 -0.00235 0.02706 0.000001000.00000 71 A43 -0.07453 0.03686 0.000001000.00000 72 A44 0.00369 -0.01052 0.000001000.00000 73 A45 -0.00335 0.00563 0.000001000.00000 74 A46 -0.00036 0.00492 0.000001000.00000 75 A47 0.00960 -0.00962 0.000001000.00000 76 A48 0.00421 -0.02014 0.000001000.00000 77 A49 -0.00063 0.00698 0.000001000.00000 78 A50 -0.00358 0.01316 0.000001000.00000 79 A51 -0.00012 -0.01009 0.000001000.00000 80 A52 -0.00911 -0.05078 0.000001000.00000 81 A53 0.16418 -0.07728 0.000001000.00000 82 A54 -0.00928 0.02949 0.000001000.00000 83 A55 -0.07534 0.01546 0.000001000.00000 84 A56 -0.00061 0.02680 0.000001000.00000 85 A57 -0.14839 0.11886 0.000001000.00000 86 A58 -0.12748 0.07062 0.000001000.00000 87 A59 -0.16034 0.10862 0.000001000.00000 88 D1 -0.14237 0.10645 0.000001000.00000 89 D2 -0.16868 0.10150 0.000001000.00000 90 D3 0.03091 -0.04910 0.000001000.00000 91 D4 0.00461 -0.05405 0.000001000.00000 92 D5 -0.04376 0.03236 0.000001000.00000 93 D6 -0.07006 0.02741 0.000001000.00000 94 D7 -0.04979 0.00597 0.000001000.00000 95 D8 -0.07609 0.00103 0.000001000.00000 96 D9 0.14095 -0.10598 0.000001000.00000 97 D10 0.13231 -0.08370 0.000001000.00000 98 D11 0.14061 -0.08433 0.000001000.00000 99 D12 -0.02577 0.04615 0.000001000.00000 100 D13 -0.03441 0.06843 0.000001000.00000 101 D14 -0.02611 0.06780 0.000001000.00000 102 D15 0.03593 -0.02860 0.000001000.00000 103 D16 0.02730 -0.00632 0.000001000.00000 104 D17 0.03559 -0.00695 0.000001000.00000 105 D18 0.04733 -0.01916 0.000001000.00000 106 D19 0.03870 0.00312 0.000001000.00000 107 D20 0.04700 0.00249 0.000001000.00000 108 D21 0.02418 0.00208 0.000001000.00000 109 D22 0.01677 -0.00657 0.000001000.00000 110 D23 -0.00254 -0.00383 0.000001000.00000 111 D24 0.00005 0.00726 0.000001000.00000 112 D25 -0.00736 -0.00139 0.000001000.00000 113 D26 -0.02667 0.00135 0.000001000.00000 114 D27 0.01835 -0.00739 0.000001000.00000 115 D28 0.01094 -0.01604 0.000001000.00000 116 D29 -0.00837 -0.01330 0.000001000.00000 117 D30 -0.03280 0.01393 0.000001000.00000 118 D31 -0.02642 -0.00744 0.000001000.00000 119 D32 0.00287 -0.02618 0.000001000.00000 120 D33 -0.00340 0.01220 0.000001000.00000 121 D34 -0.02202 -0.01707 0.000001000.00000 122 D35 0.06063 -0.07025 0.000001000.00000 123 D36 0.01946 0.02225 0.000001000.00000 124 D37 0.00085 -0.00702 0.000001000.00000 125 D38 0.08349 -0.06020 0.000001000.00000 126 D39 0.14864 -0.12654 0.000001000.00000 127 D40 -0.02511 0.03665 0.000001000.00000 128 D41 0.04115 -0.04094 0.000001000.00000 129 D42 0.17305 -0.09848 0.000001000.00000 130 D43 -0.00069 0.06471 0.000001000.00000 131 D44 0.06557 -0.01288 0.000001000.00000 132 D45 0.11133 -0.03681 0.000001000.00000 133 D46 0.16381 -0.06633 0.000001000.00000 134 D47 -0.13764 0.12081 0.000001000.00000 135 D48 -0.12983 0.09760 0.000001000.00000 136 D49 -0.13882 0.09873 0.000001000.00000 137 D50 0.03136 -0.03924 0.000001000.00000 138 D51 0.03917 -0.06245 0.000001000.00000 139 D52 0.03017 -0.06133 0.000001000.00000 140 D53 -0.02852 0.03168 0.000001000.00000 141 D54 -0.02071 0.00847 0.000001000.00000 142 D55 -0.02971 0.00960 0.000001000.00000 143 D56 -0.04321 0.01951 0.000001000.00000 144 D57 -0.03540 -0.00370 0.000001000.00000 145 D58 -0.04440 -0.00257 0.000001000.00000 146 D59 -0.00390 -0.00893 0.000001000.00000 147 D60 -0.01775 -0.00033 0.000001000.00000 148 D61 0.01216 0.00744 0.000001000.00000 149 D62 0.01648 -0.01362 0.000001000.00000 150 D63 0.00263 -0.00502 0.000001000.00000 151 D64 0.03254 0.00275 0.000001000.00000 152 D65 -0.00436 0.00173 0.000001000.00000 153 D66 -0.01821 0.01033 0.000001000.00000 154 D67 0.01170 0.01810 0.000001000.00000 155 D68 0.03325 0.01312 0.000001000.00000 156 D69 0.00225 0.02796 0.000001000.00000 157 D70 -0.00281 -0.00439 0.000001000.00000 158 D71 0.00747 -0.02101 0.000001000.00000 159 D72 -0.00238 -0.02359 0.000001000.00000 160 D73 -0.01190 0.01416 0.000001000.00000 161 D74 -0.00161 -0.00246 0.000001000.00000 162 D75 -0.01147 -0.00504 0.000001000.00000 163 D76 -0.00116 0.01749 0.000001000.00000 164 D77 0.00913 0.00088 0.000001000.00000 165 D78 -0.00073 -0.00170 0.000001000.00000 166 D79 0.00663 0.00066 0.000001000.00000 167 D80 0.00354 0.00987 0.000001000.00000 168 D81 0.00070 0.02558 0.000001000.00000 169 D82 -0.00239 0.03479 0.000001000.00000 170 D83 0.18195 -0.12594 0.000001000.00000 171 D84 0.17886 -0.11674 0.000001000.00000 172 D85 -0.00906 0.00683 0.000001000.00000 173 D86 0.00512 0.05582 0.000001000.00000 174 D87 0.17192 -0.09638 0.000001000.00000 175 D88 -0.01219 -0.04395 0.000001000.00000 176 D89 0.00199 0.00504 0.000001000.00000 177 D90 0.16879 -0.14716 0.000001000.00000 178 D91 -0.18004 0.11467 0.000001000.00000 179 D92 -0.16586 0.16366 0.000001000.00000 180 D93 0.00094 0.01146 0.000001000.00000 181 D94 -0.08583 0.10358 0.000001000.00000 182 D95 0.10771 -0.07089 0.000001000.00000 183 D96 -0.00309 -0.04711 0.000001000.00000 184 D97 -0.00064 -0.05439 0.000001000.00000 185 D98 0.00435 0.05030 0.000001000.00000 186 D99 -0.00233 0.05906 0.000001000.00000 187 D100 0.00247 -0.01193 0.000001000.00000 188 D101 -0.00406 -0.03409 0.000001000.00000 189 D102 -0.18587 0.10428 0.000001000.00000 190 D103 0.01094 -0.02301 0.000001000.00000 191 D104 0.00441 -0.04518 0.000001000.00000 192 D105 -0.17741 0.09319 0.000001000.00000 193 D106 -0.11255 0.03069 0.000001000.00000 194 D107 -0.10601 0.06835 0.000001000.00000 195 D108 0.08109 -0.14026 0.000001000.00000 196 D109 0.08763 -0.10260 0.000001000.00000 RFO step: Lambda0=9.583973364D-07 Lambda=-2.46248955D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00536743 RMS(Int)= 0.00002251 Iteration 2 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000977 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63193 0.00164 0.00000 0.00588 0.00588 2.63782 R2 2.81609 -0.00031 0.00000 -0.00151 -0.00151 2.81458 R3 2.08337 -0.00007 0.00000 -0.00057 -0.00057 2.08279 R4 4.10117 -0.00007 0.00000 0.00459 0.00459 4.10576 R5 4.57768 0.00006 0.00000 0.00740 0.00741 4.58510 R6 2.63955 -0.00017 0.00000 -0.00015 -0.00016 2.63939 R7 2.07785 0.00003 0.00000 -0.00019 -0.00019 2.07766 R8 2.63725 -0.00074 0.00000 -0.00473 -0.00473 2.63252 R9 2.07756 0.00002 0.00000 0.00029 0.00029 2.07785 R10 4.99078 -0.00002 0.00000 0.01122 0.01120 5.00198 R11 2.81471 0.00030 0.00000 0.00117 0.00117 2.81588 R12 2.08286 0.00000 0.00000 0.00010 0.00010 2.08297 R13 4.09697 0.00007 0.00000 0.00065 0.00064 4.09761 R14 4.57797 -0.00009 0.00000 -0.00643 -0.00642 4.57155 R15 2.87628 -0.00002 0.00000 0.00019 0.00020 2.87648 R16 2.12410 -0.00002 0.00000 -0.00015 -0.00015 2.12395 R17 2.12816 0.00001 0.00000 0.00004 0.00004 2.12820 R18 2.12413 -0.00001 0.00000 0.00013 0.00013 2.12426 R19 2.12813 -0.00002 0.00000 -0.00007 -0.00007 2.12806 R20 2.81225 -0.00008 0.00000 -0.00026 -0.00026 2.81200 R21 2.66528 0.00001 0.00000 -0.00073 -0.00073 2.66455 R22 2.06437 0.00004 0.00000 -0.00017 -0.00016 2.06421 R23 2.66390 -0.00002 0.00000 0.00012 0.00012 2.66402 R24 2.30647 -0.00001 0.00000 0.00001 0.00001 2.30648 R25 2.66373 -0.00005 0.00000 -0.00018 -0.00019 2.66355 R26 2.81256 -0.00010 0.00000 -0.00016 -0.00016 2.81240 R27 2.30643 0.00005 0.00000 0.00008 0.00008 2.30651 R28 2.06532 -0.00011 0.00000 -0.00065 -0.00064 2.06468 A1 2.09056 -0.00012 0.00000 -0.00066 -0.00066 2.08991 A2 2.10285 0.00011 0.00000 -0.00077 -0.00077 2.10208 A3 1.61908 -0.00012 0.00000 -0.00236 -0.00237 1.61671 A4 1.44893 -0.00007 0.00000 -0.00570 -0.00570 1.44323 A5 2.02055 0.00001 0.00000 0.00208 0.00208 2.02263 A6 1.73971 0.00011 0.00000 0.00080 0.00080 1.74051 A7 2.20014 0.00012 0.00000 0.00088 0.00085 2.20099 A8 1.70425 -0.00001 0.00000 -0.00013 -0.00013 1.70413 A9 1.41813 -0.00001 0.00000 0.00324 0.00324 1.42137 A10 2.06175 -0.00019 0.00000 -0.00034 -0.00035 2.06140 A11 2.10764 0.00016 0.00000 0.00006 0.00007 2.10770 A12 2.10105 0.00002 0.00000 0.00033 0.00034 2.10139 A13 2.06118 0.00012 0.00000 0.00035 0.00034 2.06153 A14 2.10096 -0.00003 0.00000 0.00086 0.00085 2.10181 A15 1.81817 0.00000 0.00000 0.00587 0.00584 1.82401 A16 2.10807 -0.00008 0.00000 -0.00052 -0.00052 2.10755 A17 1.60174 0.00004 0.00000 0.00344 0.00344 1.60518 A18 2.08758 0.00011 0.00000 0.00078 0.00078 2.08836 A19 2.10267 -0.00012 0.00000 0.00079 0.00079 2.10346 A20 1.61758 0.00019 0.00000 0.00323 0.00322 1.62080 A21 2.02318 -0.00001 0.00000 -0.00200 -0.00201 2.02117 A22 1.74486 -0.00016 0.00000 -0.00202 -0.00201 1.74285 A23 2.20601 -0.00018 0.00000 -0.00262 -0.00267 2.20334 A24 1.70192 0.00002 0.00000 -0.00009 -0.00009 1.70183 A25 1.41682 0.00002 0.00000 -0.00421 -0.00421 1.41261 A26 1.98072 0.00019 0.00000 0.00039 0.00038 1.98110 A27 1.92441 -0.00003 0.00000 -0.00015 -0.00015 1.92426 A28 1.87240 -0.00006 0.00000 0.00011 0.00012 1.87251 A29 1.92047 -0.00010 0.00000 0.00009 0.00008 1.92055 A30 1.90529 -0.00004 0.00000 -0.00043 -0.00042 1.90487 A31 1.85566 0.00003 0.00000 -0.00004 -0.00004 1.85561 A32 1.98152 -0.00015 0.00000 -0.00028 -0.00028 1.98124 A33 1.92366 0.00004 0.00000 0.00033 0.00033 1.92399 A34 1.87363 0.00005 0.00000 0.00012 0.00012 1.87375 A35 1.92058 0.00005 0.00000 -0.00080 -0.00081 1.91977 A36 1.90513 0.00003 0.00000 0.00052 0.00053 1.90567 A37 1.85431 -0.00001 0.00000 0.00017 0.00017 1.85448 A38 1.74078 -0.00009 0.00000 -0.00569 -0.00568 1.73510 A39 1.87332 0.00006 0.00000 0.00038 0.00035 1.87367 A40 1.56335 0.00006 0.00000 0.00183 0.00184 1.56519 A41 1.86726 0.00003 0.00000 -0.00002 -0.00002 1.86723 A42 2.10061 0.00003 0.00000 0.00304 0.00304 2.10365 A43 2.19988 -0.00008 0.00000 -0.00143 -0.00142 2.19846 A44 1.90324 0.00001 0.00000 0.00016 0.00016 1.90340 A45 2.35368 0.00000 0.00000 -0.00010 -0.00010 2.35359 A46 2.02625 0.00000 0.00000 -0.00005 -0.00005 2.02620 A47 1.88376 -0.00005 0.00000 -0.00041 -0.00041 1.88335 A48 1.90321 0.00008 0.00000 0.00015 0.00014 1.90335 A49 2.02649 -0.00005 0.00000 -0.00010 -0.00010 2.02639 A50 2.35349 -0.00003 0.00000 -0.00005 -0.00005 2.35343 A51 1.87709 -0.00004 0.00000 -0.00048 -0.00051 1.87658 A52 1.73609 0.00012 0.00000 0.00415 0.00416 1.74025 A53 1.56530 -0.00006 0.00000 -0.00364 -0.00362 1.56168 A54 1.86717 -0.00006 0.00000 0.00008 0.00008 1.86725 A55 2.19667 0.00014 0.00000 0.00441 0.00442 2.20109 A56 2.10324 -0.00009 0.00000 -0.00443 -0.00443 2.09881 A57 1.11041 -0.00006 0.00000 -0.00098 -0.00098 1.10943 A58 1.35459 0.00004 0.00000 -0.00260 -0.00262 1.35197 A59 1.10825 0.00007 0.00000 0.00310 0.00308 1.11133 D1 -0.59768 -0.00008 0.00000 -0.00150 -0.00150 -0.59918 D2 2.71413 -0.00005 0.00000 -0.00188 -0.00187 2.71226 D3 2.95140 -0.00011 0.00000 -0.00380 -0.00381 2.94759 D4 -0.01997 -0.00008 0.00000 -0.00418 -0.00418 -0.02415 D5 1.19654 -0.00004 0.00000 -0.00210 -0.00210 1.19444 D6 -1.77483 -0.00001 0.00000 -0.00248 -0.00248 -1.77731 D7 1.63316 -0.00002 0.00000 -0.00423 -0.00424 1.62892 D8 -1.33820 0.00001 0.00000 -0.00461 -0.00462 -1.34282 D9 0.56751 -0.00007 0.00000 -0.00354 -0.00353 0.56398 D10 2.73113 -0.00009 0.00000 -0.00455 -0.00455 2.72658 D11 -1.53967 -0.00006 0.00000 -0.00411 -0.00411 -1.54378 D12 -2.96305 -0.00002 0.00000 -0.00194 -0.00193 -2.96498 D13 -0.79943 -0.00004 0.00000 -0.00295 -0.00295 -0.80238 D14 1.21295 0.00000 0.00000 -0.00251 -0.00251 1.21044 D15 -1.15790 0.00003 0.00000 -0.00106 -0.00104 -1.15894 D16 1.00572 0.00001 0.00000 -0.00207 -0.00206 1.00366 D17 3.01810 0.00004 0.00000 -0.00163 -0.00162 3.01648 D18 -1.24916 0.00005 0.00000 0.00469 0.00470 -1.24446 D19 0.91446 0.00003 0.00000 0.00368 0.00369 0.91814 D20 2.92684 0.00006 0.00000 0.00412 0.00413 2.93096 D21 -2.97885 0.00012 0.00000 -0.00622 -0.00622 -2.98507 D22 -1.03541 0.00013 0.00000 -0.00841 -0.00842 -1.04383 D23 1.19661 0.00008 0.00000 -0.00914 -0.00914 1.18747 D24 -0.86976 -0.00001 0.00000 -0.00731 -0.00731 -0.87707 D25 1.07368 0.00001 0.00000 -0.00950 -0.00950 1.06418 D26 -2.97748 -0.00004 0.00000 -0.01023 -0.01023 -2.98771 D27 1.18793 0.00003 0.00000 -0.00498 -0.00498 1.18295 D28 3.13136 0.00004 0.00000 -0.00717 -0.00718 3.12419 D29 -0.91980 -0.00001 0.00000 -0.00790 -0.00790 -0.92770 D30 -1.92860 0.00013 0.00000 -0.00743 -0.00744 -1.93604 D31 0.20056 -0.00004 0.00000 -0.01246 -0.01246 0.18810 D32 2.21815 -0.00001 0.00000 -0.00733 -0.00732 2.21083 D33 -0.00010 0.00003 0.00000 0.00392 0.00392 0.00382 D34 -2.97071 -0.00002 0.00000 -0.00048 -0.00048 -2.97119 D35 -1.21383 0.00002 0.00000 0.00779 0.00781 -1.20602 D36 2.97194 0.00002 0.00000 0.00428 0.00427 2.97620 D37 0.00133 -0.00003 0.00000 -0.00013 -0.00013 0.00119 D38 1.75821 0.00001 0.00000 0.00814 0.00815 1.76636 D39 0.60234 -0.00004 0.00000 -0.00201 -0.00200 0.60033 D40 -2.94766 -0.00011 0.00000 -0.00370 -0.00369 -2.95135 D41 -1.19646 0.00001 0.00000 -0.00172 -0.00172 -1.19817 D42 -2.71096 0.00002 0.00000 0.00255 0.00255 -2.70841 D43 0.02223 -0.00005 0.00000 0.00087 0.00086 0.02309 D44 1.77342 0.00007 0.00000 0.00285 0.00284 1.77627 D45 0.97267 0.00016 0.00000 -0.01182 -0.01184 0.96082 D46 3.10162 0.00015 0.00000 -0.00869 -0.00868 3.09294 D47 -0.58078 -0.00014 0.00000 -0.00309 -0.00310 -0.58387 D48 -2.74424 -0.00013 0.00000 -0.00338 -0.00337 -2.74761 D49 1.52526 -0.00011 0.00000 -0.00331 -0.00331 1.52195 D50 2.95122 -0.00005 0.00000 -0.00208 -0.00209 2.94913 D51 0.78776 -0.00003 0.00000 -0.00237 -0.00236 0.78540 D52 -1.22592 -0.00001 0.00000 -0.00230 -0.00230 -1.22822 D53 1.14520 0.00002 0.00000 -0.00029 -0.00031 1.14489 D54 -1.01826 0.00003 0.00000 -0.00058 -0.00058 -1.01884 D55 -3.03195 0.00005 0.00000 -0.00051 -0.00052 -3.03247 D56 1.23350 0.00005 0.00000 0.00695 0.00692 1.24043 D57 -0.92996 0.00006 0.00000 0.00666 0.00665 -0.92331 D58 -2.94364 0.00008 0.00000 0.00673 0.00671 -2.93693 D59 1.03714 0.00018 0.00000 -0.00875 -0.00875 1.02839 D60 2.97974 0.00015 0.00000 -0.00712 -0.00712 2.97262 D61 -1.19310 0.00006 0.00000 -0.01194 -0.01195 -1.20505 D62 -1.06937 0.00004 0.00000 -0.00997 -0.00997 -1.07934 D63 0.87324 0.00001 0.00000 -0.00835 -0.00835 0.86489 D64 2.98358 -0.00008 0.00000 -0.01316 -0.01318 2.97041 D65 -3.13042 0.00009 0.00000 -0.00737 -0.00736 -3.13778 D66 -1.18782 0.00006 0.00000 -0.00574 -0.00574 -1.19356 D67 0.92253 -0.00003 0.00000 -0.01056 -0.01057 0.91196 D68 -0.19374 -0.00008 0.00000 -0.01590 -0.01589 -0.20963 D69 -2.21472 -0.00004 0.00000 -0.00977 -0.00978 -2.22450 D70 0.00887 -0.00005 0.00000 0.00420 0.00420 0.01307 D71 -2.15642 -0.00002 0.00000 0.00459 0.00460 -2.15182 D72 2.09822 -0.00005 0.00000 0.00454 0.00454 2.10276 D73 2.17448 -0.00003 0.00000 0.00435 0.00435 2.17882 D74 0.00919 0.00000 0.00000 0.00475 0.00475 0.01393 D75 -2.01936 -0.00003 0.00000 0.00469 0.00469 -2.01467 D76 -2.07851 -0.00008 0.00000 0.00411 0.00410 -2.07441 D77 2.03938 -0.00005 0.00000 0.00450 0.00450 2.04388 D78 0.01084 -0.00008 0.00000 0.00445 0.00445 0.01528 D79 1.93688 0.00002 0.00000 -0.00406 -0.00407 1.93281 D80 -1.20970 0.00005 0.00000 -0.00039 -0.00040 -1.21009 D81 -0.01131 -0.00002 0.00000 -0.00221 -0.00221 -0.01352 D82 3.12530 0.00001 0.00000 0.00146 0.00147 3.12676 D83 -2.68361 0.00004 0.00000 -0.00465 -0.00467 -2.68827 D84 0.45300 0.00007 0.00000 -0.00098 -0.00099 0.45201 D85 -0.00180 0.00018 0.00000 0.01186 0.01185 0.01005 D86 -1.85329 0.00008 0.00000 0.00734 0.00734 -1.84595 D87 1.79233 0.00014 0.00000 0.00879 0.00878 1.80110 D88 1.85344 0.00011 0.00000 0.00560 0.00560 1.85905 D89 0.00196 0.00002 0.00000 0.00109 0.00109 0.00305 D90 -2.63561 0.00007 0.00000 0.00254 0.00253 -2.63308 D91 -1.79182 0.00009 0.00000 0.00981 0.00981 -1.78201 D92 2.63988 0.00000 0.00000 0.00530 0.00530 2.64518 D93 0.00231 0.00005 0.00000 0.00674 0.00674 0.00905 D94 -1.76368 0.00007 0.00000 0.00521 0.00519 -1.75848 D95 1.94234 0.00010 0.00000 0.00151 0.00148 1.94382 D96 0.01631 0.00002 0.00000 0.00244 0.00243 0.01874 D97 -3.12135 -0.00001 0.00000 -0.00046 -0.00047 -3.12182 D98 -0.01508 -0.00001 0.00000 -0.00175 -0.00174 -0.01682 D99 3.12622 -0.00003 0.00000 -0.00571 -0.00570 3.12052 D100 -1.94242 0.00001 0.00000 -0.00077 -0.00076 -1.94318 D101 0.00799 -0.00001 0.00000 0.00037 0.00036 0.00836 D102 2.67801 0.00002 0.00000 0.00199 0.00199 2.68000 D103 1.19954 0.00004 0.00000 0.00424 0.00425 1.20379 D104 -3.13323 0.00003 0.00000 0.00538 0.00537 -3.12786 D105 -0.46322 0.00005 0.00000 0.00700 0.00700 -0.45622 D106 -1.42144 -0.00013 0.00000 0.00284 0.00284 -1.41861 D107 -1.94774 0.00005 0.00000 0.00219 0.00223 -1.94551 D108 2.28597 -0.00008 0.00000 0.00284 0.00283 2.28879 D109 1.75967 0.00010 0.00000 0.00219 0.00222 1.76189 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.019035 0.001800 NO RMS Displacement 0.005368 0.001200 NO Predicted change in Energy=-1.189040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394253 1.354525 0.155877 2 6 0 -2.334021 0.699813 -0.642025 3 6 0 -2.332155 -0.696872 -0.649435 4 6 0 -1.395618 -1.356349 0.143427 5 6 0 -0.991905 -0.767765 1.451471 6 6 0 -0.981690 0.754362 1.455084 7 1 0 -1.236843 2.440813 0.056021 8 1 0 -2.945861 1.259204 -1.364191 9 1 0 -2.941545 -1.250652 -1.378122 10 1 0 -1.236451 -2.441762 0.036111 11 1 0 0.014825 -1.160403 1.760635 12 1 0 -1.725193 -1.133960 2.223810 13 1 0 0.034862 1.131217 1.752110 14 1 0 -1.697867 1.127410 2.239985 15 6 0 0.263330 0.706720 -1.090428 16 6 0 1.398066 1.146491 -0.234125 17 8 0 2.051752 0.009697 0.283322 18 6 0 1.400860 -1.132954 -0.223969 19 6 0 0.266586 -0.703287 -1.086361 20 1 0 -0.102372 1.345026 -1.897905 21 8 0 1.858605 2.227431 0.096304 22 8 0 1.864642 -2.209959 0.114737 23 1 0 -0.088240 -1.350388 -1.892027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395872 0.000000 3 C 2.395082 1.396706 0.000000 4 C 2.710903 2.392768 1.393069 0.000000 5 C 2.518842 2.887522 2.493010 1.490098 0.000000 6 C 1.489411 2.495925 2.891166 2.519302 1.522166 7 H 1.102166 2.173051 3.397418 3.801485 3.507457 8 H 2.174207 1.099450 2.171116 3.393712 3.981771 9 H 3.396206 2.171460 1.099551 2.171675 3.469996 10 H 3.801453 3.396178 2.171447 1.102258 2.205745 11 H 3.299335 3.840606 3.395823 2.154787 1.123945 12 H 3.252450 3.456357 2.969004 2.118034 1.126196 13 H 2.154111 3.395526 3.835635 3.289698 2.179625 14 H 2.118317 2.982199 3.475496 3.264348 2.170674 15 C 2.172673 2.635781 2.983469 2.920746 3.195461 16 C 2.827088 3.780790 4.181509 3.769804 3.495364 17 O 3.701319 4.535144 4.537391 3.710797 3.351548 18 C 3.760917 4.181285 3.782405 2.829342 2.943771 19 C 2.921667 2.988190 2.635223 2.168361 2.833469 20 H 2.426328 2.640794 3.271079 3.624492 4.058752 21 O 3.368472 4.522926 5.164314 4.841040 4.351217 22 O 4.829870 5.164130 4.526201 3.370277 3.467945 23 H 3.635401 3.287760 2.646936 2.419162 3.512127 6 7 8 9 10 6 C 0.000000 7 H 2.206037 0.000000 8 H 3.472916 2.516732 0.000000 9 H 3.985997 4.311576 2.509899 0.000000 10 H 3.506223 4.882616 4.310462 2.515183 0.000000 11 H 2.180075 4.176259 4.938086 4.312779 2.486274 12 H 2.170138 4.209133 4.482300 3.803557 2.595235 13 H 1.124109 2.491786 4.314211 4.932611 4.162579 14 H 1.126119 2.589840 3.816404 4.504732 4.220066 15 C 2.834074 2.563580 3.267888 3.766337 3.664883 16 C 2.944560 2.949949 4.489928 5.087951 4.459738 17 O 3.336065 4.095956 5.408485 5.411275 4.108898 18 C 3.472424 4.450583 5.090826 4.494709 2.955678 19 C 3.184632 3.667520 3.774702 3.267543 2.557608 20 H 3.516336 2.511095 2.894416 3.881832 4.400718 21 O 3.476132 3.103055 5.114039 6.108390 5.602174 22 O 4.322654 5.590380 6.112550 5.123313 3.110739 23 H 4.053564 4.414452 3.905711 2.900929 2.495436 11 12 13 14 15 11 H 0.000000 12 H 1.800804 0.000000 13 H 2.291723 2.907116 0.000000 14 H 2.897788 2.261593 1.800107 0.000000 15 C 3.417084 4.280946 2.883126 3.887791 0.000000 16 C 3.348758 4.582210 2.409085 3.963129 1.488045 17 O 2.775006 4.397586 2.735506 4.374638 2.360399 18 C 2.420847 3.970369 3.301107 4.558775 2.330049 19 C 2.894430 3.887145 3.387627 4.274939 1.410017 20 H 4.435743 5.076165 3.658846 4.440168 1.092333 21 O 4.200826 5.354329 2.696186 4.295801 2.503157 22 O 2.689308 4.300335 4.146389 5.324114 3.538876 23 H 3.659052 4.434701 4.410584 5.079755 2.235589 16 17 18 19 20 16 C 0.000000 17 O 1.409737 0.000000 18 C 2.279469 1.409488 0.000000 19 C 2.329856 2.360338 1.488258 0.000000 20 H 2.249198 3.343816 3.346962 2.233902 0.000000 21 O 1.220537 2.233971 3.406508 3.538690 2.932735 22 O 3.406634 2.233899 1.220555 2.503294 4.534070 23 H 3.345467 3.340890 2.246579 1.092584 2.695458 21 22 23 21 O 0.000000 22 O 4.437432 0.000000 23 H 4.532600 2.929115 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 -1.361007 1.360420 0.146907 2 6 0 -2.303285 0.715538 -0.656023 3 6 0 -2.310428 -0.681080 -0.669974 4 6 0 -1.379862 -1.350301 0.121753 5 6 0 -0.975140 -0.770460 1.433384 6 6 0 -0.955097 0.751536 1.444151 7 1 0 -1.196368 2.446121 0.052472 8 1 0 -2.909959 1.282245 -1.376843 9 1 0 -2.921832 -1.227494 -1.402525 10 1 0 -1.227484 -2.436208 0.009687 11 1 0 0.028372 -1.171044 1.742818 12 1 0 -1.712421 -1.135505 2.202459 13 1 0 0.063234 1.120413 1.745072 14 1 0 -1.670518 1.125541 2.229286 15 6 0 0.295005 0.707730 -1.098938 16 6 0 1.430734 1.136143 -0.238205 17 8 0 2.075958 -0.007262 0.275280 18 6 0 1.418777 -1.143295 -0.238723 19 6 0 0.289141 -0.702272 -1.101471 20 1 0 -0.064845 1.352155 -1.904181 21 8 0 1.897543 2.212525 0.098250 22 8 0 1.874868 -2.224849 0.095905 23 1 0 -0.068144 -1.343292 -1.910903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201493 0.8809987 0.6755050 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5767893840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001361 -0.000075 0.000667 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504081552940E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9989 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 -0.001242455 -0.000847549 -0.001228192 2 6 0.001145891 0.000911188 0.000851591 3 6 -0.001000293 0.000664067 -0.000676955 4 6 0.000950112 -0.000771367 0.001222327 5 6 -0.000038654 0.000041572 -0.000077392 6 6 0.000063339 -0.000117321 0.000064913 7 1 0.000040325 -0.000015157 -0.000033370 8 1 0.000056925 0.000036899 0.000038052 9 1 -0.000019601 0.000090419 -0.000064590 10 1 -0.000013494 -0.000058862 -0.000016102 11 1 0.000016421 0.000029874 -0.000029621 12 1 0.000044867 -0.000028978 -0.000002602 13 1 -0.000041365 0.000040998 0.000071462 14 1 -0.000053910 -0.000048624 -0.000014270 15 6 -0.000054340 -0.000200305 0.000097088 16 6 -0.000086411 0.000098661 0.000103521 17 8 0.000047024 0.000079877 -0.000048409 18 6 0.000218140 -0.000038950 -0.000061056 19 6 0.000037954 -0.000192944 -0.000007877 20 1 0.000062799 0.000139573 -0.000047414 21 8 0.000025201 0.000004243 -0.000034155 22 8 -0.000062351 0.000012122 0.000064097 23 1 -0.000096127 0.000170565 -0.000171044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242455 RMS 0.000415157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001493640 RMS 0.000157574 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 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03976 -0.00276 0.00296 0.00648 0.00839 Eigenvalues --- 0.00917 0.01139 0.01221 0.01350 0.01683 Eigenvalues --- 0.01724 0.02091 0.02200 0.02826 0.02903 Eigenvalues --- 0.03056 0.03231 0.03284 0.03350 0.03361 Eigenvalues --- 0.03455 0.03770 0.04328 0.04526 0.04929 Eigenvalues --- 0.05550 0.06137 0.06518 0.06970 0.07123 Eigenvalues --- 0.07285 0.08396 0.09896 0.10024 0.10460 Eigenvalues --- 0.11891 0.13875 0.14790 0.16873 0.23202 Eigenvalues --- 0.25230 0.25835 0.28412 0.30335 0.32005 Eigenvalues --- 0.32074 0.32572 0.33704 0.34002 0.34564 Eigenvalues --- 0.35250 0.35959 0.37285 0.37388 0.37874 Eigenvalues --- 0.39091 0.40921 0.41044 0.49636 0.57741 Eigenvalues --- 0.67395 1.18451 1.192781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D92 1 0.45310 0.43647 0.25051 0.21735 0.16656 D90 D108 D83 D39 D84 1 -0.14607 -0.13630 -0.13086 -0.12663 -0.12173 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05883 -0.10489 0.00010 -0.03976 2 R2 0.02299 -0.01424 -0.00004 -0.00276 3 R3 0.00673 -0.01028 -0.00008 0.00296 4 R4 -0.25714 0.43647 0.00003 0.00648 5 R5 0.05463 0.21735 0.00002 0.00839 6 R6 -0.02751 0.06282 -0.00001 0.00917 7 R7 -0.00268 0.00421 0.00006 0.01139 8 R8 0.03929 -0.08384 -0.00002 0.01221 9 R9 -0.00270 0.00232 0.00003 0.01350 10 R10 0.22666 0.08476 0.00000 0.01683 11 R11 0.01620 -0.01473 -0.00001 0.01724 12 R12 0.00672 -0.00228 0.00007 0.02091 13 R13 -0.25881 0.45310 -0.00007 0.02200 14 R14 0.08143 0.25051 -0.00020 0.02826 15 R15 0.00021 0.00663 -0.00010 0.02903 16 R16 -0.00162 0.00068 0.00001 0.03056 17 R17 -0.00277 0.00242 0.00003 0.03231 18 R18 -0.00165 0.00040 -0.00009 0.03284 19 R19 -0.00275 0.00334 -0.00005 0.03350 20 R20 0.00568 -0.00629 0.00011 0.03361 21 R21 0.05969 -0.11235 0.00000 0.03455 22 R22 0.01442 -0.02396 -0.00004 0.03770 23 R23 0.00051 0.00696 0.00004 0.04328 24 R24 0.00044 -0.00060 0.00003 0.04526 25 R25 0.00078 0.00470 0.00000 0.04929 26 R26 0.00609 -0.00770 0.00000 0.05550 27 R27 0.00044 -0.00009 -0.00001 0.06137 28 R28 0.01836 -0.01107 -0.00009 0.06518 29 A1 -0.04745 0.02271 0.00004 0.06970 30 A2 -0.01075 0.02364 0.00002 0.07123 31 A3 0.07114 -0.04957 0.00007 0.07285 32 A4 0.06479 -0.03903 0.00008 0.08396 33 A5 -0.00296 0.00800 0.00006 0.09896 34 A6 0.05557 -0.04109 0.00022 0.10024 35 A7 0.05545 -0.06993 0.00003 0.10460 36 A8 0.02825 -0.04728 -0.00011 0.11891 37 A9 0.03011 -0.01893 -0.00013 0.13875 38 A10 -0.02727 0.02237 0.00021 0.14790 39 A11 -0.00113 0.01463 -0.00002 0.16873 40 A12 0.03188 -0.03582 0.00013 0.23202 41 A13 -0.00706 0.02237 -0.00025 0.25230 42 A14 0.03266 -0.01548 -0.00012 0.25835 43 A15 -0.02566 -0.00998 -0.00058 0.28412 44 A16 -0.02255 -0.00243 0.00010 0.30335 45 A17 0.07025 -0.02991 -0.00007 0.32005 46 A18 -0.04590 0.02433 -0.00017 0.32074 47 A19 -0.01631 0.02625 0.00129 0.32572 48 A20 0.07012 -0.05506 -0.00034 0.33704 49 A21 -0.00004 0.00698 -0.00045 0.34002 50 A22 0.06353 -0.04914 0.00012 0.34564 51 A23 0.06281 -0.07949 0.00031 0.35250 52 A24 0.02222 -0.04011 0.00050 0.35959 53 A25 0.02776 -0.01478 0.00001 0.37285 54 A26 -0.01846 0.01293 0.00031 0.37388 55 A27 0.00128 0.00122 0.00040 0.37874 56 A28 0.00513 -0.01525 -0.00107 0.39091 57 A29 0.00367 0.00914 -0.00001 0.40921 58 A30 0.00535 -0.01521 -0.00047 0.41044 59 A31 0.00462 0.00583 -0.00038 0.49636 60 A32 -0.01132 0.01917 0.00013 0.57741 61 A33 -0.00212 -0.00271 -0.00002 0.67395 62 A34 0.00415 -0.01440 0.00000 1.18451 63 A35 0.00117 0.00746 0.00001 1.19278 64 A36 0.00350 -0.01846 0.000001000.00000 65 A37 0.00592 0.00742 0.000001000.00000 66 A38 -0.00271 -0.04848 0.000001000.00000 67 A39 0.00898 -0.00939 0.000001000.00000 68 A40 0.15030 -0.08749 0.000001000.00000 69 A41 -0.00798 0.01192 0.000001000.00000 70 A42 -0.00227 0.02601 0.000001000.00000 71 A43 -0.07433 0.03753 0.000001000.00000 72 A44 0.00361 -0.01062 0.000001000.00000 73 A45 -0.00330 0.00558 0.000001000.00000 74 A46 -0.00031 0.00506 0.000001000.00000 75 A47 0.00965 -0.00953 0.000001000.00000 76 A48 0.00428 -0.02014 0.000001000.00000 77 A49 -0.00070 0.00700 0.000001000.00000 78 A50 -0.00361 0.01318 0.000001000.00000 79 A51 -0.00026 -0.01022 0.000001000.00000 80 A52 -0.00935 -0.04787 0.000001000.00000 81 A53 0.16438 -0.08043 0.000001000.00000 82 A54 -0.00948 0.02931 0.000001000.00000 83 A55 -0.07570 0.01551 0.000001000.00000 84 A56 0.00003 0.02731 0.000001000.00000 85 A57 -0.14824 0.11749 0.000001000.00000 86 A58 -0.12675 0.07043 0.000001000.00000 87 A59 -0.16063 0.11125 0.000001000.00000 88 D1 -0.14219 0.10533 0.000001000.00000 89 D2 -0.16838 0.10106 0.000001000.00000 90 D3 0.03110 -0.04979 0.000001000.00000 91 D4 0.00491 -0.05406 0.000001000.00000 92 D5 -0.04340 0.03191 0.000001000.00000 93 D6 -0.06959 0.02764 0.000001000.00000 94 D7 -0.04937 0.00449 0.000001000.00000 95 D8 -0.07555 0.00022 0.000001000.00000 96 D9 0.14123 -0.10723 0.000001000.00000 97 D10 0.13278 -0.08539 0.000001000.00000 98 D11 0.14101 -0.08601 0.000001000.00000 99 D12 -0.02560 0.04441 0.000001000.00000 100 D13 -0.03404 0.06625 0.000001000.00000 101 D14 -0.02581 0.06563 0.000001000.00000 102 D15 0.03602 -0.02979 0.000001000.00000 103 D16 0.02758 -0.00795 0.000001000.00000 104 D17 0.03580 -0.00857 0.000001000.00000 105 D18 0.04675 -0.01716 0.000001000.00000 106 D19 0.03831 0.00468 0.000001000.00000 107 D20 0.04653 0.00406 0.000001000.00000 108 D21 0.02485 -0.00602 0.000001000.00000 109 D22 0.01775 -0.01522 0.000001000.00000 110 D23 -0.00113 -0.01138 0.000001000.00000 111 D24 0.00093 -0.00035 0.000001000.00000 112 D25 -0.00617 -0.00955 0.000001000.00000 113 D26 -0.02505 -0.00570 0.000001000.00000 114 D27 0.01885 -0.01455 0.000001000.00000 115 D28 0.01175 -0.02375 0.000001000.00000 116 D29 -0.00713 -0.01991 0.000001000.00000 117 D30 -0.03147 0.00705 0.000001000.00000 118 D31 -0.02486 -0.01537 0.000001000.00000 119 D32 0.00400 -0.03238 0.000001000.00000 120 D33 -0.00400 0.01432 0.000001000.00000 121 D34 -0.02218 -0.01550 0.000001000.00000 122 D35 0.05926 -0.06435 0.000001000.00000 123 D36 0.01878 0.02365 0.000001000.00000 124 D37 0.00059 -0.00617 0.000001000.00000 125 D38 0.08204 -0.05502 0.000001000.00000 126 D39 0.14875 -0.12663 0.000001000.00000 127 D40 -0.02477 0.03531 0.000001000.00000 128 D41 0.04134 -0.04101 0.000001000.00000 129 D42 0.17250 -0.09800 0.000001000.00000 130 D43 -0.00102 0.06394 0.000001000.00000 131 D44 0.06509 -0.01238 0.000001000.00000 132 D45 0.11308 -0.04587 0.000001000.00000 133 D46 0.16525 -0.07399 0.000001000.00000 134 D47 -0.13733 0.11858 0.000001000.00000 135 D48 -0.12953 0.09607 0.000001000.00000 136 D49 -0.13851 0.09700 0.000001000.00000 137 D50 0.03136 -0.04015 0.000001000.00000 138 D51 0.03917 -0.06266 0.000001000.00000 139 D52 0.03018 -0.06173 0.000001000.00000 140 D53 -0.02835 0.03034 0.000001000.00000 141 D54 -0.02055 0.00783 0.000001000.00000 142 D55 -0.02954 0.00876 0.000001000.00000 143 D56 -0.04376 0.02140 0.000001000.00000 144 D57 -0.03596 -0.00112 0.000001000.00000 145 D58 -0.04495 -0.00018 0.000001000.00000 146 D59 -0.00290 -0.01754 0.000001000.00000 147 D60 -0.01714 -0.00809 0.000001000.00000 148 D61 0.01384 -0.00017 0.000001000.00000 149 D62 0.01773 -0.02182 0.000001000.00000 150 D63 0.00349 -0.01237 0.000001000.00000 151 D64 0.03447 -0.00446 0.000001000.00000 152 D65 -0.00348 -0.00655 0.000001000.00000 153 D66 -0.01772 0.00291 0.000001000.00000 154 D67 0.01326 0.01082 0.000001000.00000 155 D68 0.03498 0.00509 0.000001000.00000 156 D69 0.00380 0.02091 0.000001000.00000 157 D70 -0.00335 -0.00088 0.000001000.00000 158 D71 0.00684 -0.01711 0.000001000.00000 159 D72 -0.00299 -0.01963 0.000001000.00000 160 D73 -0.01241 0.01728 0.000001000.00000 161 D74 -0.00222 0.00104 0.000001000.00000 162 D75 -0.01204 -0.00147 0.000001000.00000 163 D76 -0.00166 0.02070 0.000001000.00000 164 D77 0.00853 0.00446 0.000001000.00000 165 D78 -0.00129 0.00195 0.000001000.00000 166 D79 0.00736 -0.00375 0.000001000.00000 167 D80 0.00356 0.00537 0.000001000.00000 168 D81 0.00105 0.02199 0.000001000.00000 169 D82 -0.00275 0.03112 0.000001000.00000 170 D83 0.18282 -0.13086 0.000001000.00000 171 D84 0.17902 -0.12173 0.000001000.00000 172 D85 -0.01016 0.01513 0.000001000.00000 173 D86 0.00445 0.06097 0.000001000.00000 174 D87 0.17143 -0.09267 0.000001000.00000 175 D88 -0.01285 -0.03827 0.000001000.00000 176 D89 0.00176 0.00757 0.000001000.00000 177 D90 0.16874 -0.14607 0.000001000.00000 178 D91 -0.18094 0.12071 0.000001000.00000 179 D92 -0.16633 0.16656 0.000001000.00000 180 D93 0.00065 0.01291 0.000001000.00000 181 D94 -0.08666 0.10619 0.000001000.00000 182 D95 0.10748 -0.06944 0.000001000.00000 183 D96 -0.00340 -0.04398 0.000001000.00000 184 D97 -0.00039 -0.05118 0.000001000.00000 185 D98 0.00453 0.04873 0.000001000.00000 186 D99 -0.00147 0.05636 0.000001000.00000 187 D100 0.00288 -0.01360 0.000001000.00000 188 D101 -0.00403 -0.03478 0.000001000.00000 189 D102 -0.18534 0.10389 0.000001000.00000 190 D103 0.01046 -0.02321 0.000001000.00000 191 D104 0.00356 -0.04439 0.000001000.00000 192 D105 -0.17775 0.09427 0.000001000.00000 193 D106 -0.11338 0.03558 0.000001000.00000 194 D107 -0.10698 0.07144 0.000001000.00000 195 D108 0.08009 -0.13630 0.000001000.00000 196 D109 0.08650 -0.10045 0.000001000.00000 RFO step: Lambda0=2.533755415D-07 Lambda=-2.76539505D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07250279 RMS(Int)= 0.00249374 Iteration 2 RMS(Cart)= 0.00293183 RMS(Int)= 0.00098562 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00098561 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63782 -0.00149 0.00000 -0.03108 -0.03099 2.60682 R2 2.81458 0.00030 0.00000 0.00744 0.00757 2.82215 R3 2.08279 -0.00001 0.00000 0.00224 0.00224 2.08504 R4 4.10576 0.00002 0.00000 0.01457 0.01334 4.11910 R5 4.58510 -0.00004 0.00000 0.03653 0.03725 4.62235 R6 2.63939 0.00004 0.00000 -0.00192 -0.00220 2.63719 R7 2.07766 -0.00004 0.00000 0.00102 0.00102 2.07868 R8 2.63252 0.00111 0.00000 0.03724 0.03725 2.66977 R9 2.07785 0.00001 0.00000 -0.00186 -0.00186 2.07599 R10 5.00198 0.00012 0.00000 0.12104 0.12105 5.12304 R11 2.81588 -0.00024 0.00000 -0.00649 -0.00644 2.80943 R12 2.08297 0.00006 0.00000 -0.00079 -0.00079 2.08217 R13 4.09761 -0.00004 0.00000 -0.04534 -0.04673 4.05088 R14 4.57155 0.00010 0.00000 -0.06932 -0.06872 4.50284 R15 2.87648 -0.00001 0.00000 -0.00126 -0.00105 2.87543 R16 2.12395 0.00000 0.00000 -0.00068 -0.00068 2.12327 R17 2.12820 -0.00002 0.00000 -0.00030 -0.00030 2.12790 R18 2.12426 0.00000 0.00000 0.00015 0.00015 2.12441 R19 2.12806 0.00001 0.00000 -0.00017 -0.00017 2.12789 R20 2.81200 0.00002 0.00000 -0.00467 -0.00470 2.80729 R21 2.66455 -0.00003 0.00000 0.00369 0.00378 2.66833 R22 2.06421 0.00011 0.00000 0.00362 0.00459 2.06880 R23 2.66402 0.00000 0.00000 0.00022 0.00018 2.66419 R24 2.30648 0.00000 0.00000 -0.00013 -0.00013 2.30635 R25 2.66355 0.00007 0.00000 -0.00076 -0.00075 2.66280 R26 2.81240 0.00011 0.00000 0.00721 0.00726 2.81967 R27 2.30651 -0.00002 0.00000 -0.00019 -0.00019 2.30633 R28 2.06468 0.00000 0.00000 0.00049 0.00133 2.06602 A1 2.08991 0.00013 0.00000 0.01045 0.01095 2.10086 A2 2.10208 -0.00013 0.00000 0.00866 0.00887 2.11095 A3 1.61671 0.00011 0.00000 -0.02031 -0.02174 1.59496 A4 1.44323 0.00004 0.00000 -0.06489 -0.06494 1.37829 A5 2.02263 -0.00001 0.00000 -0.01436 -0.01490 2.00774 A6 1.74051 -0.00008 0.00000 0.00635 0.00677 1.74728 A7 2.20099 -0.00006 0.00000 0.01221 0.00967 2.21066 A8 1.70413 -0.00001 0.00000 0.00317 0.00376 1.70788 A9 1.42137 -0.00004 0.00000 0.04764 0.04930 1.47067 A10 2.06140 0.00023 0.00000 -0.00066 -0.00162 2.05978 A11 2.10770 -0.00019 0.00000 0.00070 0.00121 2.10892 A12 2.10139 -0.00003 0.00000 0.00119 0.00146 2.10285 A13 2.06153 -0.00019 0.00000 -0.00198 -0.00211 2.05941 A14 2.10181 0.00005 0.00000 -0.00298 -0.00318 2.09863 A15 1.82401 -0.00004 0.00000 0.04368 0.04006 1.86407 A16 2.10755 0.00013 0.00000 0.00382 0.00396 2.11151 A17 1.60518 0.00004 0.00000 0.01787 0.01906 1.62424 A18 2.08836 -0.00012 0.00000 -0.01375 -0.01359 2.07477 A19 2.10346 0.00011 0.00000 -0.01727 -0.01726 2.08620 A20 1.62080 -0.00021 0.00000 0.02586 0.02431 1.64511 A21 2.02117 0.00004 0.00000 0.01815 0.01768 2.03885 A22 1.74285 0.00015 0.00000 0.00001 0.00059 1.74345 A23 2.20334 0.00015 0.00000 -0.00233 -0.00478 2.19857 A24 1.70183 0.00000 0.00000 0.00492 0.00555 1.70738 A25 1.41261 0.00003 0.00000 -0.04510 -0.04320 1.36941 A26 1.98110 -0.00018 0.00000 -0.00957 -0.01100 1.97010 A27 1.92426 0.00005 0.00000 0.00838 0.00877 1.93303 A28 1.87251 0.00005 0.00000 -0.00034 0.00013 1.87265 A29 1.92055 0.00008 0.00000 -0.00283 -0.00291 1.91764 A30 1.90487 0.00004 0.00000 0.00582 0.00683 1.91170 A31 1.85561 -0.00003 0.00000 -0.00083 -0.00108 1.85453 A32 1.98124 0.00015 0.00000 0.00743 0.00645 1.98769 A33 1.92399 -0.00002 0.00000 -0.00515 -0.00475 1.91924 A34 1.87375 -0.00006 0.00000 0.00132 0.00151 1.87525 A35 1.91977 -0.00007 0.00000 -0.00055 -0.00094 1.91883 A36 1.90567 -0.00003 0.00000 -0.00212 -0.00112 1.90455 A37 1.85448 0.00002 0.00000 -0.00143 -0.00160 1.85288 A38 1.73510 0.00008 0.00000 -0.03842 -0.03704 1.69806 A39 1.87367 -0.00003 0.00000 -0.00846 -0.01160 1.86207 A40 1.56519 -0.00006 0.00000 0.01186 0.01260 1.57779 A41 1.86723 0.00001 0.00000 0.00897 0.00890 1.87614 A42 2.10365 -0.00007 0.00000 0.00442 0.00351 2.10716 A43 2.19846 0.00007 0.00000 0.00212 0.00302 2.20148 A44 1.90340 0.00001 0.00000 -0.00297 -0.00313 1.90027 A45 2.35359 -0.00001 0.00000 0.00175 0.00183 2.35541 A46 2.02620 0.00000 0.00000 0.00123 0.00131 2.02751 A47 1.88335 0.00002 0.00000 0.00000 -0.00005 1.88330 A48 1.90335 -0.00006 0.00000 0.00446 0.00445 1.90780 A49 2.02639 0.00003 0.00000 -0.00094 -0.00095 2.02543 A50 2.35343 0.00003 0.00000 -0.00358 -0.00363 2.34980 A51 1.87658 0.00003 0.00000 0.00761 0.00458 1.88116 A52 1.74025 -0.00009 0.00000 0.04886 0.05018 1.79043 A53 1.56168 0.00008 0.00000 -0.01571 -0.01494 1.54675 A54 1.86725 0.00002 0.00000 -0.01084 -0.01101 1.85624 A55 2.20109 -0.00015 0.00000 -0.00014 0.00055 2.20164 A56 2.09881 0.00012 0.00000 -0.00706 -0.00772 2.09109 A57 1.10943 0.00003 0.00000 -0.00876 -0.00965 1.09978 A58 1.35197 0.00001 0.00000 -0.03563 -0.03769 1.31428 A59 1.11133 -0.00006 0.00000 0.00799 0.00699 1.11832 D1 -0.59918 0.00006 0.00000 0.00364 0.00318 -0.59600 D2 2.71226 0.00002 0.00000 -0.00463 -0.00408 2.70818 D3 2.94759 0.00008 0.00000 -0.00649 -0.00775 2.93984 D4 -0.02415 0.00004 0.00000 -0.01476 -0.01501 -0.03916 D5 1.19444 0.00005 0.00000 0.00077 -0.00017 1.19427 D6 -1.77731 0.00001 0.00000 -0.00750 -0.00743 -1.78473 D7 1.62892 0.00006 0.00000 -0.01939 -0.02201 1.60691 D8 -1.34282 0.00002 0.00000 -0.02767 -0.02927 -1.37209 D9 0.56398 0.00012 0.00000 -0.04347 -0.04324 0.52074 D10 2.72658 0.00012 0.00000 -0.04270 -0.04340 2.68318 D11 -1.54378 0.00011 0.00000 -0.04634 -0.04693 -1.59071 D12 -2.96498 0.00008 0.00000 -0.02891 -0.02798 -2.99296 D13 -0.80238 0.00007 0.00000 -0.02814 -0.02815 -0.83053 D14 1.21044 0.00006 0.00000 -0.03178 -0.03167 1.17877 D15 -1.15894 0.00001 0.00000 -0.02604 -0.02446 -1.18340 D16 1.00366 0.00001 0.00000 -0.02527 -0.02463 0.97903 D17 3.01648 0.00000 0.00000 -0.02891 -0.02815 2.98832 D18 -1.24446 -0.00002 0.00000 0.03232 0.03397 -1.21048 D19 0.91814 -0.00002 0.00000 0.03310 0.03380 0.95195 D20 2.93096 -0.00003 0.00000 0.02945 0.03028 2.96124 D21 -2.98507 -0.00018 0.00000 -0.10995 -0.11023 -3.09530 D22 -1.04383 -0.00015 0.00000 -0.11806 -0.11802 -1.16185 D23 1.18747 -0.00010 0.00000 -0.11314 -0.11266 1.07481 D24 -0.87707 -0.00003 0.00000 -0.10285 -0.10290 -0.97997 D25 1.06418 0.00000 0.00000 -0.11095 -0.11069 0.95348 D26 -2.98771 0.00005 0.00000 -0.10603 -0.10533 -3.09304 D27 1.18295 -0.00006 0.00000 -0.11544 -0.11579 1.06716 D28 3.12419 -0.00003 0.00000 -0.12355 -0.12358 3.00061 D29 -0.92770 0.00002 0.00000 -0.11863 -0.11822 -1.04592 D30 -1.93604 -0.00013 0.00000 -0.09511 -0.09535 -2.03139 D31 0.18810 0.00006 0.00000 -0.12864 -0.12850 0.05960 D32 2.21083 0.00001 0.00000 -0.10919 -0.10761 2.10322 D33 0.00382 -0.00005 0.00000 0.01188 0.01185 0.01567 D34 -2.97119 0.00000 0.00000 0.01917 0.02021 -2.95098 D35 -1.20602 0.00004 0.00000 0.06821 0.06887 -1.13715 D36 2.97620 -0.00002 0.00000 0.02008 0.01906 2.99526 D37 0.00119 0.00003 0.00000 0.02737 0.02742 0.02861 D38 1.76636 0.00007 0.00000 0.07640 0.07608 1.84244 D39 0.60033 0.00003 0.00000 0.01700 0.01751 0.61784 D40 -2.95135 0.00011 0.00000 -0.01465 -0.01292 -2.96427 D41 -1.19817 0.00000 0.00000 0.00410 0.00513 -1.19304 D42 -2.70841 -0.00003 0.00000 0.00901 0.00837 -2.70004 D43 0.02309 0.00005 0.00000 -0.02265 -0.02206 0.00103 D44 1.77627 -0.00006 0.00000 -0.00390 -0.00400 1.77226 D45 0.96082 -0.00021 0.00000 -0.10231 -0.10259 0.85823 D46 3.09294 -0.00014 0.00000 -0.09072 -0.08986 3.00307 D47 -0.58387 0.00018 0.00000 -0.05648 -0.05658 -0.64045 D48 -2.74761 0.00017 0.00000 -0.05217 -0.05136 -2.79897 D49 1.52195 0.00015 0.00000 -0.05534 -0.05473 1.46723 D50 2.94913 0.00008 0.00000 -0.01860 -0.01925 2.92989 D51 0.78540 0.00007 0.00000 -0.01429 -0.01403 0.77137 D52 -1.22822 0.00005 0.00000 -0.01747 -0.01740 -1.24562 D53 1.14489 -0.00001 0.00000 -0.02959 -0.03129 1.11360 D54 -1.01884 -0.00002 0.00000 -0.02528 -0.02607 -1.04491 D55 -3.03247 -0.00004 0.00000 -0.02846 -0.02944 -3.06190 D56 1.24043 -0.00007 0.00000 0.03004 0.02862 1.26905 D57 -0.92331 -0.00008 0.00000 0.03435 0.03384 -0.88947 D58 -2.93693 -0.00010 0.00000 0.03118 0.03048 -2.90646 D59 1.02839 -0.00015 0.00000 -0.11792 -0.11779 0.91060 D60 2.97262 -0.00015 0.00000 -0.10758 -0.10727 2.86535 D61 -1.20505 -0.00002 0.00000 -0.11337 -0.11359 -1.31864 D62 -1.07934 0.00000 0.00000 -0.10979 -0.10971 -1.18905 D63 0.86489 0.00000 0.00000 -0.09945 -0.09918 0.76571 D64 2.97041 0.00013 0.00000 -0.10524 -0.10550 2.86490 D65 -3.13778 -0.00007 0.00000 -0.13004 -0.12983 3.01557 D66 -1.19356 -0.00007 0.00000 -0.11970 -0.11931 -1.31286 D67 0.91196 0.00005 0.00000 -0.12550 -0.12563 0.78633 D68 -0.20963 0.00014 0.00000 -0.12916 -0.12933 -0.33896 D69 -2.22450 0.00005 0.00000 -0.11829 -0.11956 -2.34405 D70 0.01307 0.00000 0.00000 0.07352 0.07361 0.08668 D71 -2.15182 -0.00003 0.00000 0.07527 0.07585 -2.07597 D72 2.10276 0.00000 0.00000 0.07853 0.07895 2.18171 D73 2.17882 -0.00001 0.00000 0.07533 0.07484 2.25367 D74 0.01393 -0.00004 0.00000 0.07707 0.07708 0.09102 D75 -2.01467 0.00000 0.00000 0.08034 0.08018 -1.93449 D76 -2.07441 0.00002 0.00000 0.07608 0.07583 -1.99858 D77 2.04388 -0.00001 0.00000 0.07783 0.07806 2.12195 D78 0.01528 0.00003 0.00000 0.08109 0.08116 0.09645 D79 1.93281 0.00004 0.00000 -0.05237 -0.05463 1.87818 D80 -1.21009 -0.00001 0.00000 -0.05220 -0.05399 -1.26408 D81 -0.01352 0.00004 0.00000 -0.03073 -0.03015 -0.04367 D82 3.12676 -0.00001 0.00000 -0.03056 -0.02951 3.09726 D83 -2.68827 0.00000 0.00000 -0.06073 -0.06157 -2.74984 D84 0.45201 -0.00004 0.00000 -0.06055 -0.06092 0.39109 D85 0.01005 -0.00020 0.00000 0.12280 0.12259 0.13264 D86 -1.84595 -0.00012 0.00000 0.06918 0.06876 -1.77719 D87 1.80110 -0.00015 0.00000 0.10806 0.10674 1.90784 D88 1.85905 -0.00012 0.00000 0.07988 0.07999 1.93903 D89 0.00305 -0.00003 0.00000 0.02625 0.02615 0.02921 D90 -2.63308 -0.00006 0.00000 0.06514 0.06413 -2.56895 D91 -1.78201 -0.00013 0.00000 0.11293 0.11389 -1.66812 D92 2.64518 -0.00005 0.00000 0.05931 0.06005 2.70523 D93 0.00905 -0.00008 0.00000 0.09819 0.09803 0.10708 D94 -1.75848 -0.00005 0.00000 0.03722 0.03528 -1.72320 D95 1.94382 -0.00007 0.00000 -0.00091 -0.00402 1.93981 D96 0.01874 -0.00003 0.00000 0.02206 0.02103 0.03977 D97 -3.12182 0.00001 0.00000 0.02192 0.02052 -3.10130 D98 -0.01682 0.00001 0.00000 -0.00571 -0.00477 -0.02160 D99 3.12052 0.00003 0.00000 -0.01787 -0.01646 3.10406 D100 -1.94318 0.00001 0.00000 -0.03802 -0.03570 -1.97888 D101 0.00836 0.00002 0.00000 -0.01363 -0.01404 -0.00568 D102 2.68000 -0.00005 0.00000 -0.04727 -0.04616 2.63384 D103 1.20379 -0.00002 0.00000 -0.02264 -0.02095 1.18283 D104 -3.12786 -0.00002 0.00000 0.00175 0.00070 -3.12716 D105 -0.45622 -0.00008 0.00000 -0.03190 -0.03142 -0.48763 D106 -1.41861 0.00018 0.00000 0.02592 0.02594 -1.39267 D107 -1.94551 -0.00006 0.00000 0.00265 0.00567 -1.93985 D108 2.28879 0.00019 0.00000 0.07003 0.06887 2.35766 D109 1.76189 -0.00005 0.00000 0.04676 0.04859 1.81048 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.362543 0.001800 NO RMS Displacement 0.072612 0.001200 NO Predicted change in Energy=-8.092425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365826 1.339845 0.185382 2 6 0 -2.314787 0.743451 -0.618814 3 6 0 -2.344693 -0.650673 -0.674089 4 6 0 -1.413697 -1.365654 0.112044 5 6 0 -1.034964 -0.826005 1.444553 6 6 0 -0.945098 0.692828 1.463918 7 1 0 -1.170907 2.424142 0.124582 8 1 0 -2.923255 1.342591 -1.312194 9 1 0 -2.956934 -1.161444 -1.429814 10 1 0 -1.299006 -2.451543 -0.035395 11 1 0 -0.063575 -1.270557 1.792722 12 1 0 -1.818307 -1.166184 2.178455 13 1 0 0.099586 1.011735 1.729879 14 1 0 -1.611642 1.091422 2.279261 15 6 0 0.241754 0.674125 -1.127531 16 6 0 1.373072 1.206386 -0.325225 17 8 0 2.046410 0.128485 0.284995 18 6 0 1.425808 -1.064349 -0.136360 19 6 0 0.282548 -0.734371 -1.036606 20 1 0 -0.181129 1.255782 -1.952968 21 8 0 1.819075 2.318984 -0.095546 22 8 0 1.921357 -2.100802 0.275596 23 1 0 -0.016278 -1.439837 -1.816542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379472 0.000000 3 C 2.378872 1.395540 0.000000 4 C 2.706916 2.407165 1.412783 0.000000 5 C 2.527031 2.891128 2.496953 1.486688 0.000000 6 C 1.493418 2.493268 2.887029 2.506891 1.521613 7 H 1.103354 2.164675 3.386759 3.797586 3.510592 8 H 2.160631 1.099990 2.171408 3.412009 3.983479 9 H 3.375934 2.167648 1.098565 2.191028 3.473970 10 H 3.798398 3.402966 2.178193 1.101838 2.214122 11 H 3.330705 3.865189 3.416564 2.157905 1.123586 12 H 3.233769 3.423144 2.946157 2.115077 1.126037 13 H 2.154196 3.378984 3.810140 3.249523 2.178510 14 H 2.122844 3.002388 3.506356 3.282260 2.169290 15 C 2.179733 2.607585 2.941157 2.904783 3.239755 16 C 2.789282 3.728378 4.170390 3.817418 3.614051 17 O 3.622246 4.496119 4.561657 3.772891 3.427899 18 C 3.698227 4.182457 3.831051 2.866231 2.934534 19 C 2.917664 3.017392 2.653454 2.143633 2.810762 20 H 2.446040 2.568062 3.154538 3.557446 4.075048 21 O 3.343834 4.454764 5.146896 4.906166 4.517566 22 O 4.759386 5.180218 4.604775 3.419031 3.425113 23 H 3.681794 3.388870 2.710995 2.382798 3.471203 6 7 8 9 10 6 C 0.000000 7 H 2.200513 0.000000 8 H 3.470172 2.510937 0.000000 9 H 3.982398 4.296797 2.507022 0.000000 10 H 3.501466 4.879990 4.320168 2.521405 0.000000 11 H 2.177171 4.202341 4.964556 4.332224 2.502605 12 H 2.174622 4.186640 4.438411 3.783662 2.612078 13 H 1.124189 2.487172 4.301307 4.903946 4.131168 14 H 1.126029 2.571581 3.831704 4.543396 4.243580 15 C 2.850364 2.574093 3.240097 3.700310 3.651918 16 C 2.972993 2.856061 4.410339 5.057241 4.539212 17 O 3.264576 3.955616 5.359350 5.444073 4.236862 18 C 3.357045 4.356671 5.107866 4.570654 3.059267 19 C 3.129957 3.665664 3.829738 3.291086 2.540161 20 H 3.546220 2.580880 2.817336 3.717763 4.320994 21 O 3.566085 2.999917 4.992321 6.058375 5.699471 22 O 4.175289 5.482701 6.152097 5.252479 3.254300 23 H 4.021490 4.475652 4.055464 2.979013 2.416904 11 12 13 14 15 11 H 0.000000 12 H 1.799658 0.000000 13 H 2.288979 2.936471 0.000000 14 H 2.865689 2.269285 1.799020 0.000000 15 C 3.521774 4.308147 2.880796 3.900697 0.000000 16 C 3.561586 4.699191 2.425512 3.962964 1.485556 17 O 2.946624 4.494150 2.580299 4.276176 2.355788 18 C 2.445841 3.986604 3.090604 4.439445 2.325230 19 C 2.900412 3.864799 3.276553 4.232782 1.412017 20 H 4.519557 5.061119 3.701584 4.470474 1.094761 21 O 4.471546 5.527026 2.828024 4.349302 2.501699 22 O 2.632666 4.298775 3.888660 5.165950 3.534127 23 H 3.613540 4.391149 4.312857 5.072283 2.238337 16 17 18 19 20 16 C 0.000000 17 O 1.409830 0.000000 18 C 2.279185 1.409092 0.000000 19 C 2.337058 2.366930 1.492103 0.000000 20 H 2.251117 3.352791 3.356384 2.239514 0.000000 21 O 1.220470 2.234900 3.406357 3.545347 2.929374 22 O 3.405744 2.232812 1.220456 2.504935 4.544623 23 H 3.340182 3.336281 2.245799 1.093289 2.704099 21 22 23 21 O 0.000000 22 O 4.436521 0.000000 23 H 4.523172 2.927173 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 -1.259711 1.370788 0.301005 2 6 0 -2.238286 0.915459 -0.558070 3 6 0 -2.353812 -0.462131 -0.748940 4 6 0 -1.473987 -1.306554 -0.035630 5 6 0 -1.071567 -0.923551 1.343358 6 6 0 -0.888259 0.577685 1.510678 7 1 0 -0.997839 2.441658 0.346268 8 1 0 -2.803976 1.615776 -1.190154 9 1 0 -2.991355 -0.858022 -1.551221 10 1 0 -1.425555 -2.377983 -0.288101 11 1 0 -0.131812 -1.459282 1.647164 12 1 0 -1.879291 -1.284175 2.040130 13 1 0 0.172318 0.803758 1.807102 14 1 0 -1.534357 0.935735 2.360560 15 6 0 0.312438 0.737346 -1.069517 16 6 0 1.469073 1.117833 -0.218458 17 8 0 2.070512 -0.053993 0.284254 18 6 0 1.380296 -1.159380 -0.251712 19 6 0 0.265614 -0.673121 -1.116239 20 1 0 -0.068222 1.421613 -1.834617 21 8 0 1.981353 2.172992 0.118817 22 8 0 1.808169 -2.259725 0.057606 23 1 0 -0.070974 -1.279511 -1.961390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216652 0.8804921 0.6747669 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5981269127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999203 -0.034488 0.000505 0.020105 Ang= -4.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.492460651751E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9990 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 0.014392766 0.007945943 0.012112324 2 6 -0.011947968 -0.009747970 -0.008831337 3 6 0.009239720 -0.007595011 0.007251468 4 6 -0.009996365 0.007774466 -0.011992970 5 6 0.000097616 0.000935797 0.000236413 6 6 -0.000414587 0.001572755 0.000067858 7 1 -0.000167469 0.000074651 -0.000456925 8 1 -0.000147180 -0.000288279 -0.000653766 9 1 0.000069524 -0.000975374 0.000831286 10 1 0.000364339 0.000202838 0.000856137 11 1 0.000166137 -0.000443115 -0.000511522 12 1 -0.000083529 0.000409360 0.000329102 13 1 0.000117768 -0.000002102 -0.000054162 14 1 -0.000204672 0.000032190 -0.000319997 15 6 -0.002241684 0.002886728 -0.000178444 16 6 -0.000601551 -0.000928626 0.000165772 17 8 0.000301662 -0.000473602 -0.000334202 18 6 0.000132109 -0.000772983 -0.001473216 19 6 -0.000663462 0.000046355 0.002037236 20 1 0.001761866 -0.001182597 0.000692261 21 8 -0.000123984 0.000129713 0.000275406 22 8 -0.000243187 -0.000157202 0.000557062 23 1 0.000192132 0.000556068 -0.000605784 ------------------------------------------------------------------- Cartesian Forces: Max 0.014392766 RMS 0.004288683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015498463 RMS 0.001634883 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 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 --- -0.03985 0.00062 0.00308 0.00648 0.00845 Eigenvalues --- 0.00918 0.01140 0.01221 0.01352 0.01684 Eigenvalues --- 0.01725 0.02087 0.02206 0.02825 0.02917 Eigenvalues --- 0.03056 0.03232 0.03290 0.03351 0.03376 Eigenvalues --- 0.03455 0.03773 0.04318 0.04528 0.04935 Eigenvalues --- 0.05563 0.06130 0.06520 0.06969 0.07123 Eigenvalues --- 0.07280 0.08393 0.09897 0.10043 0.10478 Eigenvalues --- 0.11890 0.13869 0.14796 0.16868 0.23183 Eigenvalues --- 0.25205 0.25777 0.28446 0.30320 0.32006 Eigenvalues --- 0.32077 0.32874 0.33707 0.34066 0.34562 Eigenvalues --- 0.35270 0.36010 0.37274 0.37409 0.37880 Eigenvalues --- 0.39330 0.40915 0.41102 0.49683 0.57728 Eigenvalues --- 0.67348 1.18450 1.192771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D92 1 0.45471 0.43618 0.25723 0.21299 0.16110 D90 D108 D83 D39 D47 1 -0.15159 -0.14246 -0.12636 -0.12548 0.12250 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06085 -0.10113 -0.00171 -0.03985 2 R2 0.02175 -0.01569 0.00063 0.00062 3 R3 0.00640 -0.01031 -0.00047 0.00308 4 R4 -0.25679 0.43618 0.00025 0.00648 5 R5 0.05236 0.21299 0.00058 0.00845 6 R6 -0.02699 0.06204 -0.00010 0.00918 7 R7 -0.00278 0.00420 0.00010 0.01140 8 R8 0.03554 -0.08614 0.00032 0.01221 9 R9 -0.00245 0.00237 0.00026 0.01352 10 R10 0.21313 0.07190 -0.00027 0.01684 11 R11 0.01693 -0.01313 0.00006 0.01725 12 R12 0.00676 -0.00228 0.00034 0.02087 13 R13 -0.24989 0.45471 0.00056 0.02206 14 R14 0.09197 0.25723 0.00084 0.02825 15 R15 -0.00016 0.00678 0.00078 0.02917 16 R16 -0.00152 0.00073 -0.00041 0.03056 17 R17 -0.00271 0.00242 -0.00019 0.03232 18 R18 -0.00166 0.00035 0.00081 0.03290 19 R19 -0.00271 0.00336 0.00042 0.03351 20 R20 0.00558 -0.00477 -0.00129 0.03376 21 R21 0.05877 -0.11200 0.00020 0.03455 22 R22 0.01450 -0.02321 0.00057 0.03773 23 R23 0.00002 0.00793 -0.00057 0.04318 24 R24 0.00046 -0.00059 0.00049 0.04528 25 R25 0.00110 0.00433 -0.00064 0.04935 26 R26 0.00577 -0.00948 -0.00039 0.05563 27 R27 0.00047 -0.00009 -0.00033 0.06130 28 R28 0.01662 -0.01131 0.00068 0.06520 29 A1 -0.04770 0.02066 -0.00026 0.06969 30 A2 -0.01025 0.02055 -0.00026 0.07123 31 A3 0.07397 -0.04682 -0.00068 0.07280 32 A4 0.07464 -0.03222 -0.00078 0.08393 33 A5 -0.00147 0.01049 -0.00071 0.09897 34 A6 0.05525 -0.04357 -0.00254 0.10043 35 A7 0.05283 -0.07186 -0.00018 0.10478 36 A8 0.02619 -0.04571 0.00095 0.11890 37 A9 0.02219 -0.02297 0.00049 0.13869 38 A10 -0.02635 0.02421 -0.00151 0.14796 39 A11 -0.00165 0.01383 0.00058 0.16868 40 A12 0.03124 -0.03691 -0.00139 0.23183 41 A13 -0.00747 0.02096 0.00122 0.25205 42 A14 0.03064 -0.01206 0.00125 0.25777 43 A15 -0.03075 -0.01273 0.00537 0.28446 44 A16 -0.01983 -0.00425 -0.00100 0.30320 45 A17 0.06387 -0.03072 0.00037 0.32006 46 A18 -0.04741 0.02744 0.00103 0.32077 47 A19 -0.01587 0.03064 -0.01161 0.32874 48 A20 0.06873 -0.05719 0.00318 0.33707 49 A21 -0.00278 0.00566 0.00688 0.34066 50 A22 0.06258 -0.04806 -0.00138 0.34562 51 A23 0.06513 -0.07872 -0.00313 0.35270 52 A24 0.02150 -0.04201 -0.00568 0.36010 53 A25 0.03302 -0.01025 -0.00004 0.37274 54 A26 -0.01684 0.01535 -0.00290 0.37409 55 A27 -0.00091 0.00193 -0.00394 0.37880 56 A28 0.00605 -0.01734 0.01240 0.39330 57 A29 0.00504 0.00739 0.00000 0.40915 58 A30 0.00336 -0.01496 0.00579 0.41102 59 A31 0.00467 0.00616 0.00418 0.49683 60 A32 -0.01208 0.01773 -0.00057 0.57728 61 A33 -0.00045 -0.00359 0.00012 0.67348 62 A34 0.00291 -0.01267 -0.00002 1.18450 63 A35 0.00086 0.00874 0.00020 1.19277 64 A36 0.00404 -0.01884 0.000001000.00000 65 A37 0.00610 0.00724 0.000001000.00000 66 A38 -0.00155 -0.04259 0.000001000.00000 67 A39 0.01114 -0.00801 0.000001000.00000 68 A40 0.14939 -0.09034 0.000001000.00000 69 A41 -0.00724 0.00794 0.000001000.00000 70 A42 0.00172 0.02292 0.000001000.00000 71 A43 -0.07414 0.03769 0.000001000.00000 72 A44 0.00324 -0.00860 0.000001000.00000 73 A45 -0.00312 0.00451 0.000001000.00000 74 A46 -0.00012 0.00409 0.000001000.00000 75 A47 0.00948 -0.00904 0.000001000.00000 76 A48 0.00469 -0.02225 0.000001000.00000 77 A49 -0.00117 0.00804 0.000001000.00000 78 A50 -0.00361 0.01437 0.000001000.00000 79 A51 -0.00029 -0.01198 0.000001000.00000 80 A52 -0.01459 -0.05474 0.000001000.00000 81 A53 0.16509 -0.07636 0.000001000.00000 82 A54 -0.00993 0.03345 0.000001000.00000 83 A55 -0.07416 0.01422 0.000001000.00000 84 A56 -0.00544 0.03130 0.000001000.00000 85 A57 -0.14671 0.11870 0.000001000.00000 86 A58 -0.11798 0.07203 0.000001000.00000 87 A59 -0.16075 0.10962 0.000001000.00000 88 D1 -0.14325 0.10602 0.000001000.00000 89 D2 -0.16864 0.10166 0.000001000.00000 90 D3 0.03351 -0.04974 0.000001000.00000 91 D4 0.00812 -0.05410 0.000001000.00000 92 D5 -0.04125 0.02992 0.000001000.00000 93 D6 -0.06664 0.02556 0.000001000.00000 94 D7 -0.04661 0.00671 0.000001000.00000 95 D8 -0.07200 0.00236 0.000001000.00000 96 D9 0.14701 -0.10313 0.000001000.00000 97 D10 0.13891 -0.08136 0.000001000.00000 98 D11 0.14749 -0.08160 0.000001000.00000 99 D12 -0.02095 0.04589 0.000001000.00000 100 D13 -0.02905 0.06766 0.000001000.00000 101 D14 -0.02047 0.06742 0.000001000.00000 102 D15 0.03751 -0.02607 0.000001000.00000 103 D16 0.02941 -0.00430 0.000001000.00000 104 D17 0.03799 -0.00455 0.000001000.00000 105 D18 0.04255 -0.02306 0.000001000.00000 106 D19 0.03445 -0.00129 0.000001000.00000 107 D20 0.04303 -0.00154 0.000001000.00000 108 D21 0.03871 0.00084 0.000001000.00000 109 D22 0.03315 -0.00836 0.000001000.00000 110 D23 0.01416 -0.00484 0.000001000.00000 111 D24 0.01386 0.00564 0.000001000.00000 112 D25 0.00830 -0.00357 0.000001000.00000 113 D26 -0.01069 -0.00005 0.000001000.00000 114 D27 0.03310 -0.00660 0.000001000.00000 115 D28 0.02754 -0.01580 0.000001000.00000 116 D29 0.00855 -0.01228 0.000001000.00000 117 D30 -0.01748 0.00966 0.000001000.00000 118 D31 -0.01137 -0.00279 0.000001000.00000 119 D32 0.01832 -0.02669 0.000001000.00000 120 D33 -0.00514 0.01106 0.000001000.00000 121 D34 -0.02422 -0.01812 0.000001000.00000 122 D35 0.04842 -0.07044 0.000001000.00000 123 D36 0.01699 0.02030 0.000001000.00000 124 D37 -0.00210 -0.00888 0.000001000.00000 125 D38 0.07055 -0.06120 0.000001000.00000 126 D39 0.14507 -0.12548 0.000001000.00000 127 D40 -0.02063 0.03505 0.000001000.00000 128 D41 0.04215 -0.04196 0.000001000.00000 129 D42 0.16961 -0.09686 0.000001000.00000 130 D43 0.00391 0.06367 0.000001000.00000 131 D44 0.06669 -0.01335 0.000001000.00000 132 D45 0.12967 -0.04360 0.000001000.00000 133 D46 0.17986 -0.07200 0.000001000.00000 134 D47 -0.12920 0.12250 0.000001000.00000 135 D48 -0.12272 0.10003 0.000001000.00000 136 D49 -0.13125 0.10153 0.000001000.00000 137 D50 0.03494 -0.03979 0.000001000.00000 138 D51 0.04142 -0.06226 0.000001000.00000 139 D52 0.03289 -0.06075 0.000001000.00000 140 D53 -0.02453 0.03443 0.000001000.00000 141 D54 -0.01805 0.01196 0.000001000.00000 142 D55 -0.02658 0.01346 0.000001000.00000 143 D56 -0.04520 0.01491 0.000001000.00000 144 D57 -0.03871 -0.00756 0.000001000.00000 145 D58 -0.04725 -0.00605 0.000001000.00000 146 D59 0.01244 -0.01080 0.000001000.00000 147 D60 -0.00508 -0.00186 0.000001000.00000 148 D61 0.02818 0.00610 0.000001000.00000 149 D62 0.03275 -0.01606 0.000001000.00000 150 D63 0.01522 -0.00711 0.000001000.00000 151 D64 0.04848 0.00085 0.000001000.00000 152 D65 0.01381 0.00185 0.000001000.00000 153 D66 -0.00372 0.01079 0.000001000.00000 154 D67 0.02954 0.01875 0.000001000.00000 155 D68 0.04738 0.01824 0.000001000.00000 156 D69 0.02028 0.02723 0.000001000.00000 157 D70 -0.01060 -0.00932 0.000001000.00000 158 D71 -0.00180 -0.02442 0.000001000.00000 159 D72 -0.01194 -0.02725 0.000001000.00000 160 D73 -0.02016 0.00988 0.000001000.00000 161 D74 -0.01136 -0.00522 0.000001000.00000 162 D75 -0.02150 -0.00805 0.000001000.00000 163 D76 -0.00967 0.01291 0.000001000.00000 164 D77 -0.00086 -0.00219 0.000001000.00000 165 D78 -0.01101 -0.00502 0.000001000.00000 166 D79 0.01396 0.00174 0.000001000.00000 167 D80 0.01029 0.01036 0.000001000.00000 168 D81 0.00436 0.02467 0.000001000.00000 169 D82 0.00070 0.03329 0.000001000.00000 170 D83 0.18916 -0.12636 0.000001000.00000 171 D84 0.18549 -0.11775 0.000001000.00000 172 D85 -0.02198 0.00040 0.000001000.00000 173 D86 -0.00093 0.05265 0.000001000.00000 174 D87 0.16146 -0.10390 0.000001000.00000 175 D88 -0.02208 -0.04728 0.000001000.00000 176 D89 -0.00103 0.00496 0.000001000.00000 177 D90 0.16136 -0.15159 0.000001000.00000 178 D91 -0.19394 0.10885 0.000001000.00000 179 D92 -0.17289 0.16110 0.000001000.00000 180 D93 -0.01050 0.00455 0.000001000.00000 181 D94 -0.08837 0.10191 0.000001000.00000 182 D95 0.11003 -0.07023 0.000001000.00000 183 D96 -0.00561 -0.04554 0.000001000.00000 184 D97 -0.00272 -0.05233 0.000001000.00000 185 D98 0.00537 0.04819 0.000001000.00000 186 D99 0.00060 0.05689 0.000001000.00000 187 D100 0.00729 -0.00913 0.000001000.00000 188 D101 -0.00271 -0.03273 0.000001000.00000 189 D102 -0.17832 0.10539 0.000001000.00000 190 D103 0.01326 -0.01991 0.000001000.00000 191 D104 0.00325 -0.04351 0.000001000.00000 192 D105 -0.17235 0.09461 0.000001000.00000 193 D106 -0.11427 0.03251 0.000001000.00000 194 D107 -0.10835 0.07059 0.000001000.00000 195 D108 0.07296 -0.14246 0.000001000.00000 196 D109 0.07888 -0.10438 0.000001000.00000 RFO step: Lambda0=7.361426640D-05 Lambda=-1.93805098D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02792648 RMS(Int)= 0.00038866 Iteration 2 RMS(Cart)= 0.00047437 RMS(Int)= 0.00013596 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60682 0.01550 0.00000 0.03377 0.03376 2.64058 R2 2.82215 -0.00312 0.00000 -0.00821 -0.00820 2.81396 R3 2.08504 0.00007 0.00000 -0.00216 -0.00216 2.08288 R4 4.11910 -0.00097 0.00000 0.00533 0.00513 4.12423 R5 4.62235 0.00010 0.00000 -0.00122 -0.00118 4.62117 R6 2.63719 -0.00066 0.00000 0.00218 0.00211 2.63930 R7 2.07868 0.00034 0.00000 -0.00108 -0.00108 2.07760 R8 2.66977 -0.01145 0.00000 -0.04003 -0.04012 2.62965 R9 2.07599 -0.00016 0.00000 0.00174 0.00174 2.07773 R10 5.12304 -0.00140 0.00000 -0.03772 -0.03746 5.08558 R11 2.80943 0.00236 0.00000 0.00717 0.00718 2.81661 R12 2.08217 -0.00028 0.00000 0.00079 0.00079 2.08296 R13 4.05088 0.00054 0.00000 0.03188 0.03173 4.08261 R14 4.50284 -0.00030 0.00000 0.03786 0.03775 4.54059 R15 2.87543 0.00001 0.00000 0.00103 0.00104 2.87648 R16 2.12327 0.00016 0.00000 0.00021 0.00021 2.12348 R17 2.12790 0.00015 0.00000 0.00043 0.00043 2.12833 R18 2.12441 0.00010 0.00000 0.00041 0.00041 2.12482 R19 2.12789 -0.00010 0.00000 -0.00001 -0.00001 2.12788 R20 2.80729 -0.00063 0.00000 0.00240 0.00238 2.80968 R21 2.66833 0.00068 0.00000 -0.00386 -0.00379 2.66454 R22 2.06880 -0.00205 0.00000 -0.00782 -0.00767 2.06113 R23 2.66419 0.00028 0.00000 0.00087 0.00084 2.66503 R24 2.30635 0.00012 0.00000 0.00011 0.00011 2.30646 R25 2.66280 -0.00015 0.00000 0.00021 0.00021 2.66300 R26 2.81967 -0.00044 0.00000 -0.00485 -0.00482 2.81485 R27 2.30633 0.00022 0.00000 0.00013 0.00013 2.30646 R28 2.06602 0.00040 0.00000 0.00039 0.00049 2.06651 A1 2.10086 -0.00160 0.00000 -0.00804 -0.00793 2.09293 A2 2.11095 0.00145 0.00000 -0.00613 -0.00611 2.10485 A3 1.59496 -0.00098 0.00000 0.00563 0.00542 1.60038 A4 1.37829 -0.00008 0.00000 0.02275 0.02265 1.40094 A5 2.00774 0.00020 0.00000 0.01367 0.01358 2.02131 A6 1.74728 0.00101 0.00000 -0.00404 -0.00395 1.74333 A7 2.21066 0.00051 0.00000 -0.00671 -0.00691 2.20375 A8 1.70788 -0.00009 0.00000 -0.00135 -0.00130 1.70658 A9 1.47067 0.00011 0.00000 -0.01860 -0.01830 1.45237 A10 2.05978 -0.00184 0.00000 0.00155 0.00140 2.06118 A11 2.10892 0.00154 0.00000 -0.00186 -0.00180 2.10712 A12 2.10285 0.00024 0.00000 -0.00106 -0.00104 2.10181 A13 2.05941 0.00158 0.00000 0.00237 0.00232 2.06174 A14 2.09863 -0.00047 0.00000 0.00238 0.00235 2.10097 A15 1.86407 0.00009 0.00000 -0.01424 -0.01482 1.84925 A16 2.11151 -0.00105 0.00000 -0.00323 -0.00322 2.10829 A17 1.62424 -0.00031 0.00000 -0.00538 -0.00517 1.61907 A18 2.07477 0.00116 0.00000 0.00860 0.00864 2.08341 A19 2.08620 -0.00124 0.00000 0.01452 0.01450 2.10070 A20 1.64511 0.00249 0.00000 -0.00469 -0.00496 1.64015 A21 2.03885 -0.00024 0.00000 -0.01548 -0.01562 2.02324 A22 1.74345 -0.00194 0.00000 -0.00618 -0.00607 1.73738 A23 2.19857 -0.00190 0.00000 -0.00466 -0.00488 2.19369 A24 1.70738 0.00014 0.00000 -0.00609 -0.00608 1.70130 A25 1.36941 0.00006 0.00000 0.01516 0.01544 1.38485 A26 1.97010 0.00224 0.00000 0.00819 0.00806 1.97816 A27 1.93303 -0.00079 0.00000 -0.00709 -0.00712 1.92591 A28 1.87265 -0.00068 0.00000 -0.00122 -0.00112 1.87152 A29 1.91764 -0.00083 0.00000 0.00410 0.00414 1.92178 A30 1.91170 -0.00051 0.00000 -0.00728 -0.00721 1.90449 A31 1.85453 0.00048 0.00000 0.00275 0.00273 1.85726 A32 1.98769 -0.00193 0.00000 -0.00441 -0.00452 1.98317 A33 1.91924 0.00014 0.00000 0.00226 0.00235 1.92159 A34 1.87525 0.00083 0.00000 -0.00010 -0.00013 1.87513 A35 1.91883 0.00099 0.00000 0.00071 0.00065 1.91948 A36 1.90455 0.00030 0.00000 0.00072 0.00083 1.90538 A37 1.85288 -0.00022 0.00000 0.00118 0.00117 1.85405 A38 1.69806 -0.00102 0.00000 0.01014 0.01031 1.70837 A39 1.86207 0.00025 0.00000 0.00554 0.00518 1.86725 A40 1.57779 0.00103 0.00000 -0.00132 -0.00125 1.57654 A41 1.87614 0.00018 0.00000 -0.00656 -0.00657 1.86957 A42 2.10716 0.00052 0.00000 0.00613 0.00596 2.11312 A43 2.20148 -0.00088 0.00000 -0.00541 -0.00526 2.19622 A44 1.90027 -0.00017 0.00000 0.00222 0.00217 1.90244 A45 2.35541 0.00011 0.00000 -0.00087 -0.00085 2.35456 A46 2.02751 0.00007 0.00000 -0.00135 -0.00133 2.02618 A47 1.88330 0.00011 0.00000 0.00042 0.00038 1.88368 A48 1.90780 0.00011 0.00000 -0.00422 -0.00422 1.90358 A49 2.02543 -0.00009 0.00000 0.00113 0.00109 2.02653 A50 2.34980 -0.00001 0.00000 0.00331 0.00327 2.35307 A51 1.88116 -0.00049 0.00000 -0.00152 -0.00177 1.87939 A52 1.79043 0.00118 0.00000 -0.02034 -0.02017 1.77026 A53 1.54675 -0.00051 0.00000 0.00503 0.00501 1.55176 A54 1.85624 -0.00021 0.00000 0.00891 0.00886 1.86511 A55 2.20164 0.00107 0.00000 0.00054 0.00060 2.20224 A56 2.09109 -0.00091 0.00000 -0.00178 -0.00183 2.08926 A57 1.09978 -0.00052 0.00000 0.00308 0.00297 1.10275 A58 1.31428 0.00012 0.00000 0.01360 0.01326 1.32754 A59 1.11832 0.00038 0.00000 -0.00085 -0.00090 1.11742 D1 -0.59600 -0.00060 0.00000 0.00132 0.00123 -0.59477 D2 2.70818 -0.00024 0.00000 0.01091 0.01099 2.71917 D3 2.93984 -0.00078 0.00000 -0.00018 -0.00040 2.93944 D4 -0.03916 -0.00042 0.00000 0.00941 0.00936 -0.02980 D5 1.19427 -0.00026 0.00000 -0.00124 -0.00137 1.19290 D6 -1.78473 0.00010 0.00000 0.00835 0.00839 -1.77634 D7 1.60691 -0.00035 0.00000 0.00521 0.00481 1.61173 D8 -1.37209 0.00001 0.00000 0.01480 0.01457 -1.35752 D9 0.52074 -0.00094 0.00000 0.00608 0.00607 0.52681 D10 2.68318 -0.00095 0.00000 0.00552 0.00542 2.68860 D11 -1.59071 -0.00068 0.00000 0.00804 0.00795 -1.58276 D12 -2.99296 -0.00047 0.00000 0.00356 0.00365 -2.98931 D13 -0.83053 -0.00048 0.00000 0.00300 0.00301 -0.82752 D14 1.17877 -0.00021 0.00000 0.00552 0.00553 1.18430 D15 -1.18340 0.00002 0.00000 0.00396 0.00410 -1.17931 D16 0.97903 0.00001 0.00000 0.00340 0.00345 0.98248 D17 2.98832 0.00027 0.00000 0.00592 0.00598 2.99430 D18 -1.21048 0.00018 0.00000 -0.01499 -0.01474 -1.22523 D19 0.95195 0.00017 0.00000 -0.01554 -0.01539 0.93656 D20 2.96124 0.00043 0.00000 -0.01303 -0.01286 2.94838 D21 -3.09530 0.00206 0.00000 0.04880 0.04873 -3.04657 D22 -1.16185 0.00194 0.00000 0.04689 0.04685 -1.11500 D23 1.07481 0.00146 0.00000 0.04193 0.04199 1.11680 D24 -0.97997 0.00034 0.00000 0.04126 0.04127 -0.93870 D25 0.95348 0.00022 0.00000 0.03935 0.03939 0.99287 D26 -3.09304 -0.00026 0.00000 0.03440 0.03453 -3.05851 D27 1.06716 0.00078 0.00000 0.05418 0.05413 1.12129 D28 3.00061 0.00066 0.00000 0.05228 0.05225 3.05286 D29 -1.04592 0.00017 0.00000 0.04732 0.04739 -0.99853 D30 -2.03139 0.00167 0.00000 0.03652 0.03653 -1.99486 D31 0.05960 -0.00030 0.00000 0.04198 0.04197 0.10157 D32 2.10322 0.00017 0.00000 0.04302 0.04328 2.14649 D33 0.01567 0.00015 0.00000 -0.00090 -0.00083 0.01484 D34 -2.95098 -0.00011 0.00000 -0.01020 -0.01001 -2.96099 D35 -1.13715 -0.00066 0.00000 -0.02542 -0.02533 -1.16248 D36 2.99526 -0.00008 0.00000 -0.01053 -0.01064 2.98463 D37 0.02861 -0.00035 0.00000 -0.01983 -0.01982 0.00880 D38 1.84244 -0.00089 0.00000 -0.03506 -0.03514 1.80731 D39 0.61784 -0.00015 0.00000 -0.01130 -0.01128 0.60656 D40 -2.96427 -0.00101 0.00000 0.00390 0.00427 -2.96000 D41 -1.19304 0.00040 0.00000 -0.00320 -0.00310 -1.19613 D42 -2.70004 0.00018 0.00000 -0.00133 -0.00148 -2.70152 D43 0.00103 -0.00068 0.00000 0.01387 0.01408 0.01510 D44 1.77226 0.00073 0.00000 0.00677 0.00671 1.77897 D45 0.85823 0.00247 0.00000 0.03933 0.03937 0.89760 D46 3.00307 0.00186 0.00000 0.03608 0.03620 3.03927 D47 -0.64045 -0.00183 0.00000 0.01762 0.01768 -0.62277 D48 -2.79897 -0.00179 0.00000 0.01160 0.01174 -2.78722 D49 1.46723 -0.00156 0.00000 0.01275 0.01286 1.48009 D50 2.92989 -0.00074 0.00000 -0.00445 -0.00440 2.92549 D51 0.77137 -0.00070 0.00000 -0.01047 -0.01034 0.76103 D52 -1.24562 -0.00047 0.00000 -0.00933 -0.00922 -1.25484 D53 1.11360 0.00027 0.00000 0.01085 0.01060 1.12421 D54 -1.04491 0.00031 0.00000 0.00483 0.00466 -1.04025 D55 -3.06190 0.00054 0.00000 0.00598 0.00578 -3.05612 D56 1.26905 0.00046 0.00000 -0.01044 -0.01054 1.25851 D57 -0.88947 0.00050 0.00000 -0.01646 -0.01648 -0.90595 D58 -2.90646 0.00073 0.00000 -0.01531 -0.01537 -2.92182 D59 0.91060 0.00163 0.00000 0.04408 0.04416 0.95476 D60 2.86535 0.00172 0.00000 0.04457 0.04467 2.91002 D61 -1.31864 0.00078 0.00000 0.04189 0.04197 -1.27667 D62 -1.18905 0.00018 0.00000 0.03752 0.03757 -1.15148 D63 0.76571 0.00028 0.00000 0.03801 0.03807 0.80378 D64 2.86490 -0.00067 0.00000 0.03532 0.03537 2.90027 D65 3.01557 0.00089 0.00000 0.05697 0.05699 3.07256 D66 -1.31286 0.00099 0.00000 0.05746 0.05750 -1.25536 D67 0.78633 0.00005 0.00000 0.05477 0.05479 0.84113 D68 -0.33896 -0.00046 0.00000 0.04467 0.04455 -0.29441 D69 -2.34405 0.00001 0.00000 0.05370 0.05358 -2.29047 D70 0.08668 -0.00047 0.00000 -0.02333 -0.02326 0.06342 D71 -2.07597 0.00000 0.00000 -0.02362 -0.02354 -2.09951 D72 2.18171 -0.00047 0.00000 -0.02585 -0.02579 2.15592 D73 2.25367 -0.00051 0.00000 -0.02356 -0.02354 2.23012 D74 0.09102 -0.00004 0.00000 -0.02385 -0.02382 0.06719 D75 -1.93449 -0.00050 0.00000 -0.02608 -0.02607 -1.96056 D76 -1.99858 -0.00071 0.00000 -0.02209 -0.02206 -2.02065 D77 2.12195 -0.00024 0.00000 -0.02238 -0.02234 2.09961 D78 0.09645 -0.00070 0.00000 -0.02461 -0.02459 0.07185 D79 1.87818 0.00003 0.00000 0.02388 0.02358 1.90175 D80 -1.26408 -0.00009 0.00000 0.02092 0.02066 -1.24342 D81 -0.04367 0.00011 0.00000 0.01567 0.01575 -0.02793 D82 3.09726 -0.00002 0.00000 0.01272 0.01283 3.11009 D83 -2.74984 0.00072 0.00000 0.02958 0.02953 -2.72032 D84 0.39109 0.00059 0.00000 0.02662 0.02661 0.41770 D85 0.13264 0.00197 0.00000 -0.03873 -0.03873 0.09391 D86 -1.77719 0.00093 0.00000 -0.01900 -0.01903 -1.79622 D87 1.90784 0.00141 0.00000 -0.03302 -0.03322 1.87462 D88 1.93903 0.00100 0.00000 -0.02773 -0.02772 1.91132 D89 0.02921 -0.00004 0.00000 -0.00800 -0.00802 0.02118 D90 -2.56895 0.00044 0.00000 -0.02203 -0.02221 -2.59116 D91 -1.66812 0.00082 0.00000 -0.03893 -0.03877 -1.70690 D92 2.70523 -0.00022 0.00000 -0.01920 -0.01908 2.68615 D93 0.10708 0.00026 0.00000 -0.03322 -0.03327 0.07381 D94 -1.72320 0.00052 0.00000 -0.01165 -0.01191 -1.73511 D95 1.93981 0.00088 0.00000 0.00444 0.00408 1.94388 D96 0.03977 -0.00012 0.00000 -0.01672 -0.01687 0.02289 D97 -3.10130 -0.00002 0.00000 -0.01439 -0.01458 -3.11588 D98 -0.02160 0.00010 0.00000 0.01186 0.01195 -0.00965 D99 3.10406 0.00036 0.00000 0.02367 0.02380 3.12786 D100 -1.97888 0.00010 0.00000 0.00467 0.00495 -1.97393 D101 -0.00568 -0.00003 0.00000 -0.00215 -0.00218 -0.00787 D102 2.63384 0.00026 0.00000 0.01137 0.01151 2.64535 D103 1.18283 -0.00024 0.00000 -0.01018 -0.01000 1.17283 D104 -3.12716 -0.00036 0.00000 -0.01701 -0.01713 3.13890 D105 -0.48763 -0.00008 0.00000 -0.00349 -0.00344 -0.49107 D106 -1.39267 -0.00197 0.00000 -0.01529 -0.01536 -1.40802 D107 -1.93985 0.00073 0.00000 -0.00211 -0.00180 -1.94165 D108 2.35766 -0.00174 0.00000 -0.03401 -0.03418 2.32348 D109 1.81048 0.00096 0.00000 -0.02082 -0.02063 1.78985 Item Value Threshold Converged? Maximum Force 0.015498 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.148837 0.001800 NO RMS Displacement 0.027904 0.001200 NO Predicted change in Energy=-1.014046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375533 1.349876 0.180736 2 6 0 -2.327940 0.721260 -0.625683 3 6 0 -2.339668 -0.674842 -0.663325 4 6 0 -1.414254 -1.360001 0.118076 5 6 0 -1.020951 -0.802287 1.443148 6 6 0 -0.953510 0.718273 1.461492 7 1 0 -1.200534 2.435125 0.100258 8 1 0 -2.937016 1.302416 -1.332791 9 1 0 -2.952044 -1.205886 -1.406197 10 1 0 -1.273315 -2.445826 -0.008756 11 1 0 -0.038775 -1.236596 1.773896 12 1 0 -1.789205 -1.146519 2.191323 13 1 0 0.084587 1.053518 1.733993 14 1 0 -1.632776 1.108796 2.270205 15 6 0 0.251756 0.691264 -1.115894 16 6 0 1.384189 1.185906 -0.289122 17 8 0 2.052383 0.082772 0.281391 18 6 0 1.415313 -1.090671 -0.169189 19 6 0 0.280021 -0.717287 -1.058272 20 1 0 -0.150495 1.288893 -1.934834 21 8 0 1.835859 2.286594 -0.016784 22 8 0 1.887738 -2.144199 0.226514 23 1 0 -0.036318 -1.402223 -1.849879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397336 0.000000 3 C 2.396138 1.396659 0.000000 4 C 2.710877 2.391578 1.391553 0.000000 5 C 2.520162 2.882616 2.488470 1.490486 0.000000 6 C 1.489082 2.499074 2.894314 2.517196 1.522165 7 H 1.102210 2.176090 3.398909 3.801181 3.509478 8 H 2.175142 1.099416 2.171303 3.392975 3.975791 9 H 3.396418 2.170852 1.099486 2.170704 3.465657 10 H 3.801803 3.394594 2.168399 1.102255 2.207472 11 H 3.318873 3.851163 3.398488 2.156134 1.123695 12 H 3.231961 3.422624 2.945251 2.117667 1.126266 13 H 2.152299 3.390982 3.822483 3.268453 2.179637 14 H 2.119004 3.003266 3.505234 3.282434 2.170390 15 C 2.182450 2.626031 2.964210 2.916497 3.224775 16 C 2.804233 3.756205 4.179656 3.805094 3.569086 17 O 3.655994 4.518592 4.555938 3.758435 3.402703 18 C 3.723915 4.183710 3.810114 2.856836 2.935674 19 C 2.923895 3.009653 2.649633 2.160426 2.820790 20 H 2.445418 2.603335 3.203977 3.581643 4.067123 21 O 3.351045 4.489795 5.159763 4.886623 4.453533 22 O 4.781171 5.168079 4.563089 3.395567 3.426573 23 H 3.673002 3.355499 2.691174 2.402777 3.489048 6 7 8 9 10 6 C 0.000000 7 H 2.204895 0.000000 8 H 3.476138 2.520323 0.000000 9 H 3.990008 4.312094 2.509421 0.000000 10 H 3.503630 4.882710 4.309325 2.511657 0.000000 11 H 2.180791 4.199081 4.949534 4.312896 2.482775 12 H 2.169905 4.188945 4.442311 3.781252 2.606662 13 H 1.124407 2.495889 4.312447 4.918010 4.138415 14 H 1.126023 2.579661 3.836680 4.540282 4.237713 15 C 2.845402 2.574727 3.254047 3.734674 3.659635 16 C 2.957731 2.897060 4.446981 5.076558 4.508926 17 O 3.291184 4.018437 5.383977 5.436255 4.187870 18 C 3.397458 4.398465 5.101334 4.540624 3.015113 19 C 3.151451 3.670413 3.808397 3.287251 2.549938 20 H 3.536308 2.560864 2.850849 3.788411 4.349555 21 O 3.524984 3.042276 5.047853 6.087028 5.662405 22 O 4.218010 5.524814 6.130974 5.193232 3.184115 23 H 4.037688 4.459111 3.999563 2.955818 2.451327 11 12 13 14 15 11 H 0.000000 12 H 1.801768 0.000000 13 H 2.293781 2.925818 0.000000 14 H 2.878894 2.262109 1.799976 0.000000 15 C 3.485963 4.298912 2.877678 3.897623 0.000000 16 C 3.485597 4.654379 2.408213 3.957042 1.486818 17 O 2.888121 4.462823 2.631467 4.311438 2.359009 18 C 2.431305 3.980461 3.160772 4.480976 2.329251 19 C 2.896979 3.876313 3.312203 4.251133 1.410012 20 H 4.488346 5.063770 3.683878 4.462280 1.090701 21 O 4.374204 5.459221 2.766343 4.318444 2.502500 22 O 2.632411 4.286695 3.968531 5.210823 3.538127 23 H 3.627559 4.412404 4.346196 5.082223 2.237054 16 17 18 19 20 16 C 0.000000 17 O 1.410274 0.000000 18 C 2.279947 1.409201 0.000000 19 C 2.330863 2.361367 1.489554 0.000000 20 H 2.252605 3.349485 3.351356 2.231247 0.000000 21 O 1.220528 2.234418 3.406760 3.539581 2.935971 22 O 3.407204 2.233723 1.220527 2.504298 4.540037 23 H 3.339494 3.333195 2.242546 1.093549 2.694877 21 22 23 21 O 0.000000 22 O 4.437771 0.000000 23 H 4.524672 2.926418 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 -1.287736 1.381023 0.248618 2 6 0 -2.265551 0.848168 -0.595474 3 6 0 -2.342350 -0.540940 -0.718504 4 6 0 -1.452782 -1.315166 0.020187 5 6 0 -1.038643 -0.858500 1.377203 6 6 0 -0.900308 0.653265 1.488630 7 1 0 -1.061940 2.459769 0.234845 8 1 0 -2.844255 1.499340 -1.266141 9 1 0 -2.976179 -0.996326 -1.492942 10 1 0 -1.362265 -2.396621 -0.172760 11 1 0 -0.079029 -1.357744 1.681482 12 1 0 -1.824836 -1.211434 2.102333 13 1 0 0.151327 0.922230 1.781913 14 1 0 -1.563504 1.025037 2.319222 15 6 0 0.311681 0.727358 -1.084677 16 6 0 1.462992 1.116959 -0.228336 17 8 0 2.076857 -0.049065 0.274088 18 6 0 1.387296 -1.161647 -0.247943 19 6 0 0.273905 -0.681857 -1.113353 20 1 0 -0.059252 1.392098 -1.865803 21 8 0 1.964602 2.176578 0.111197 22 8 0 1.808557 -2.258358 0.082888 23 1 0 -0.071225 -1.301570 -1.945634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210197 0.8804327 0.6749942 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5618161059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.013585 -0.000558 -0.004472 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501420434946E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 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 -0.002712420 -0.001989881 -0.002864367 2 6 0.002549324 0.002097669 0.001951135 3 6 -0.002032908 0.001639891 -0.001990550 4 6 0.001999310 -0.002172353 0.003071465 5 6 -0.000073671 0.000175062 -0.000234018 6 6 0.000245821 0.000046831 0.000242326 7 1 -0.000121460 -0.000123126 -0.000289916 8 1 0.000095754 0.000073228 0.000042498 9 1 -0.000143613 0.000062962 -0.000080885 10 1 0.000192433 -0.000107881 0.000210076 11 1 -0.000004742 0.000081603 -0.000063534 12 1 0.000164763 -0.000097437 0.000055640 13 1 -0.000084974 -0.000014707 0.000198258 14 1 -0.000116179 -0.000044621 -0.000046632 15 6 0.000089854 -0.000988173 0.001360060 16 6 0.000129236 -0.000050647 0.000035216 17 8 0.000080538 0.000198727 -0.000023744 18 6 -0.000011116 0.000120903 -0.000055238 19 6 0.000158394 -0.000545000 -0.000988571 20 1 0.000232481 0.000998916 -0.000613058 21 8 -0.000152896 -0.000047068 0.000117040 22 8 0.000076865 0.000025543 -0.000064552 23 1 -0.000560794 0.000659556 0.000031351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071465 RMS 0.001008588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003259784 RMS 0.000373973 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 16 17 20 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 --- -0.04054 -0.00446 0.00288 0.00640 0.00838 Eigenvalues --- 0.00922 0.01143 0.01219 0.01350 0.01684 Eigenvalues --- 0.01727 0.02084 0.02205 0.02841 0.02926 Eigenvalues --- 0.03061 0.03232 0.03300 0.03350 0.03400 Eigenvalues --- 0.03457 0.03768 0.04325 0.04528 0.04936 Eigenvalues --- 0.05557 0.06134 0.06524 0.06970 0.07123 Eigenvalues --- 0.07291 0.08400 0.09900 0.10106 0.10453 Eigenvalues --- 0.11904 0.13875 0.14830 0.16873 0.23206 Eigenvalues --- 0.25228 0.25813 0.28567 0.30332 0.32006 Eigenvalues --- 0.32080 0.33244 0.33746 0.34293 0.34573 Eigenvalues --- 0.35318 0.36144 0.37280 0.37442 0.37939 Eigenvalues --- 0.39937 0.40919 0.41288 0.49742 0.57737 Eigenvalues --- 0.67373 1.18451 1.192781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 D90 1 0.45845 0.42951 0.25959 0.21073 -0.15600 D92 D108 D47 D39 D83 1 0.15527 -0.14324 0.12872 -0.12713 -0.12156 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05712 -0.10852 0.00031 -0.04054 2 R2 0.02313 -0.01396 -0.00121 -0.00446 3 R3 0.00670 -0.01023 0.00018 0.00288 4 R4 -0.25877 0.42951 0.00000 0.00640 5 R5 0.05045 0.21073 0.00000 0.00838 6 R6 -0.02730 0.06278 0.00003 0.00922 7 R7 -0.00266 0.00444 -0.00006 0.01143 8 R8 0.04077 -0.07985 0.00007 0.01219 9 R9 -0.00268 0.00222 0.00000 0.01350 10 R10 0.21686 0.06772 -0.00004 0.01684 11 R11 0.01578 -0.01460 -0.00006 0.01727 12 R12 0.00670 -0.00238 0.00000 0.02084 13 R13 -0.25510 0.45845 -0.00002 0.02205 14 R14 0.08649 0.25959 -0.00016 0.02841 15 R15 -0.00015 0.00671 -0.00013 0.02926 16 R16 -0.00155 0.00072 0.00008 0.03061 17 R17 -0.00277 0.00233 -0.00001 0.03232 18 R18 -0.00172 0.00021 -0.00010 0.03300 19 R19 -0.00272 0.00332 0.00000 0.03350 20 R20 0.00554 -0.00484 0.00019 0.03400 21 R21 0.05949 -0.11212 -0.00007 0.03457 22 R22 0.01561 -0.02124 -0.00003 0.03768 23 R23 0.00009 0.00687 -0.00001 0.04325 24 R24 0.00044 -0.00064 0.00007 0.04528 25 R25 0.00106 0.00484 -0.00003 0.04936 26 R26 0.00615 -0.00905 -0.00007 0.05557 27 R27 0.00045 -0.00008 0.00009 0.06134 28 R28 0.01694 -0.01223 -0.00004 0.06524 29 A1 -0.04646 0.02086 -0.00001 0.06970 30 A2 -0.00976 0.01925 0.00001 0.07123 31 A3 0.07279 -0.04424 0.00006 0.07291 32 A4 0.07093 -0.02871 0.00011 0.08400 33 A5 -0.00337 0.01071 0.00006 0.09900 34 A6 0.05589 -0.04239 0.00057 0.10106 35 A7 0.05443 -0.07010 0.00010 0.10453 36 A8 0.02707 -0.04686 -0.00031 0.11904 37 A9 0.02524 -0.02635 -0.00025 0.13875 38 A10 -0.02714 0.02508 0.00057 0.14830 39 A11 -0.00094 0.01310 -0.00008 0.16873 40 A12 0.03167 -0.03715 0.00029 0.23206 41 A13 -0.00711 0.01983 0.00015 0.25228 42 A14 0.03125 -0.01239 -0.00015 0.25813 43 A15 -0.02843 -0.01685 -0.00100 0.28567 44 A16 -0.02112 -0.00294 0.00010 0.30332 45 A17 0.06618 -0.03001 0.00004 0.32006 46 A18 -0.04729 0.02651 -0.00012 0.32080 47 A19 -0.01715 0.03161 -0.00164 0.33244 48 A20 0.06892 -0.06059 -0.00056 0.33746 49 A21 0.00040 0.00399 -0.00175 0.34293 50 A22 0.06344 -0.04789 0.00036 0.34573 51 A23 0.06492 -0.07790 0.00084 0.35318 52 A24 0.02243 -0.04149 0.00136 0.36144 53 A25 0.03145 -0.00811 0.00005 0.37280 54 A26 -0.01817 0.01477 0.00069 0.37442 55 A27 0.00085 0.00103 0.00077 0.37939 56 A28 0.00552 -0.01597 0.00296 0.39937 57 A29 0.00386 0.00830 0.00005 0.40919 58 A30 0.00509 -0.01534 -0.00207 0.41288 59 A31 0.00436 0.00571 -0.00088 0.49742 60 A32 -0.01110 0.01795 -0.00005 0.57737 61 A33 -0.00166 -0.00237 0.00011 0.67373 62 A34 0.00356 -0.01395 -0.00007 1.18451 63 A35 0.00101 0.00772 -0.00008 1.19278 64 A36 0.00344 -0.01838 0.000001000.00000 65 A37 0.00604 0.00763 0.000001000.00000 66 A38 -0.00157 -0.04086 0.000001000.00000 67 A39 0.01019 -0.00724 0.000001000.00000 68 A40 0.14950 -0.08922 0.000001000.00000 69 A41 -0.00697 0.00924 0.000001000.00000 70 A42 -0.00097 0.02220 0.000001000.00000 71 A43 -0.07381 0.03737 0.000001000.00000 72 A44 0.00316 -0.00932 0.000001000.00000 73 A45 -0.00312 0.00454 0.000001000.00000 74 A46 -0.00005 0.00480 0.000001000.00000 75 A47 0.00956 -0.00962 0.000001000.00000 76 A48 0.00482 -0.02128 0.000001000.00000 77 A49 -0.00101 0.00720 0.000001000.00000 78 A50 -0.00384 0.01413 0.000001000.00000 79 A51 -0.00015 -0.01190 0.000001000.00000 80 A52 -0.01211 -0.05638 0.000001000.00000 81 A53 0.16484 -0.07714 0.000001000.00000 82 A54 -0.01049 0.03178 0.000001000.00000 83 A55 -0.07514 0.01434 0.000001000.00000 84 A56 -0.00213 0.03202 0.000001000.00000 85 A57 -0.14741 0.11682 0.000001000.00000 86 A58 -0.12160 0.07582 0.000001000.00000 87 A59 -0.16090 0.11012 0.000001000.00000 88 D1 -0.14336 0.10453 0.000001000.00000 89 D2 -0.16992 0.10148 0.000001000.00000 90 D3 0.03224 -0.04691 0.000001000.00000 91 D4 0.00567 -0.04995 0.000001000.00000 92 D5 -0.04222 0.03210 0.000001000.00000 93 D6 -0.06878 0.02905 0.000001000.00000 94 D7 -0.04759 0.00981 0.000001000.00000 95 D8 -0.07416 0.00676 0.000001000.00000 96 D9 0.14582 -0.09706 0.000001000.00000 97 D10 0.13772 -0.07556 0.000001000.00000 98 D11 0.14598 -0.07545 0.000001000.00000 99 D12 -0.02248 0.04912 0.000001000.00000 100 D13 -0.03058 0.07062 0.000001000.00000 101 D14 -0.02232 0.07072 0.000001000.00000 102 D15 0.03786 -0.02448 0.000001000.00000 103 D16 0.02975 -0.00298 0.000001000.00000 104 D17 0.03801 -0.00288 0.000001000.00000 105 D18 0.04452 -0.02321 0.000001000.00000 106 D19 0.03641 -0.00171 0.000001000.00000 107 D20 0.04467 -0.00161 0.000001000.00000 108 D21 0.03245 0.00481 0.000001000.00000 109 D22 0.02702 -0.00260 0.000001000.00000 110 D23 0.00878 0.00084 0.000001000.00000 111 D24 0.00862 0.01057 0.000001000.00000 112 D25 0.00320 0.00316 0.000001000.00000 113 D26 -0.01504 0.00660 0.000001000.00000 114 D27 0.02626 -0.00139 0.000001000.00000 115 D28 0.02083 -0.00881 0.000001000.00000 116 D29 0.00259 -0.00537 0.000001000.00000 117 D30 -0.02223 0.01471 0.000001000.00000 118 D31 -0.01534 0.00358 0.000001000.00000 119 D32 0.01290 -0.02002 0.000001000.00000 120 D33 -0.00553 0.01103 0.000001000.00000 121 D34 -0.02378 -0.01909 0.000001000.00000 122 D35 0.05246 -0.07276 0.000001000.00000 123 D36 0.01762 0.01921 0.000001000.00000 124 D37 -0.00062 -0.01091 0.000001000.00000 125 D38 0.07561 -0.06459 0.000001000.00000 126 D39 0.14720 -0.12713 0.000001000.00000 127 D40 -0.02328 0.03913 0.000001000.00000 128 D41 0.04194 -0.04069 0.000001000.00000 129 D42 0.17072 -0.09780 0.000001000.00000 130 D43 0.00024 0.06846 0.000001000.00000 131 D44 0.06546 -0.01136 0.000001000.00000 132 D45 0.12302 -0.03770 0.000001000.00000 133 D46 0.17408 -0.06611 0.000001000.00000 134 D47 -0.13237 0.12872 0.000001000.00000 135 D48 -0.12469 0.10609 0.000001000.00000 136 D49 -0.13339 0.10770 0.000001000.00000 137 D50 0.03428 -0.03663 0.000001000.00000 138 D51 0.04196 -0.05926 0.000001000.00000 139 D52 0.03325 -0.05765 0.000001000.00000 140 D53 -0.02577 0.03566 0.000001000.00000 141 D54 -0.01809 0.01303 0.000001000.00000 142 D55 -0.02679 0.01464 0.000001000.00000 143 D56 -0.04474 0.01470 0.000001000.00000 144 D57 -0.03706 -0.00793 0.000001000.00000 145 D58 -0.04577 -0.00632 0.000001000.00000 146 D59 0.00664 -0.00444 0.000001000.00000 147 D60 -0.01017 0.00256 0.000001000.00000 148 D61 0.02320 0.01282 0.000001000.00000 149 D62 0.02759 -0.00876 0.000001000.00000 150 D63 0.01078 -0.00175 0.000001000.00000 151 D64 0.04415 0.00851 0.000001000.00000 152 D65 0.00625 0.00927 0.000001000.00000 153 D66 -0.01056 0.01628 0.000001000.00000 154 D67 0.02281 0.02654 0.000001000.00000 155 D68 0.04348 0.02501 0.000001000.00000 156 D69 0.01316 0.03503 0.000001000.00000 157 D70 -0.00910 -0.01428 0.000001000.00000 158 D71 0.00043 -0.03027 0.000001000.00000 159 D72 -0.00940 -0.03325 0.000001000.00000 160 D73 -0.01837 0.00433 0.000001000.00000 161 D74 -0.00883 -0.01166 0.000001000.00000 162 D75 -0.01866 -0.01464 0.000001000.00000 163 D76 -0.00795 0.00703 0.000001000.00000 164 D77 0.00159 -0.00896 0.000001000.00000 165 D78 -0.00824 -0.01194 0.000001000.00000 166 D79 0.01136 0.00496 0.000001000.00000 167 D80 0.00761 0.01361 0.000001000.00000 168 D81 0.00279 0.02590 0.000001000.00000 169 D82 -0.00095 0.03455 0.000001000.00000 170 D83 0.18713 -0.12156 0.000001000.00000 171 D84 0.18339 -0.11291 0.000001000.00000 172 D85 -0.01844 -0.00578 0.000001000.00000 173 D86 -0.00009 0.04925 0.000001000.00000 174 D87 0.16435 -0.11111 0.000001000.00000 175 D88 -0.01891 -0.05068 0.000001000.00000 176 D89 -0.00055 0.00436 0.000001000.00000 177 D90 0.16389 -0.15600 0.000001000.00000 178 D91 -0.18913 0.10024 0.000001000.00000 179 D92 -0.17078 0.15527 0.000001000.00000 180 D93 -0.00634 -0.00509 0.000001000.00000 181 D94 -0.08952 0.10014 0.000001000.00000 182 D95 0.10787 -0.06776 0.000001000.00000 183 D96 -0.00373 -0.04684 0.000001000.00000 184 D97 -0.00077 -0.05367 0.000001000.00000 185 D98 0.00367 0.04903 0.000001000.00000 186 D99 -0.00220 0.05872 0.000001000.00000 187 D100 0.00688 -0.00760 0.000001000.00000 188 D101 -0.00192 -0.03299 0.000001000.00000 189 D102 -0.17984 0.10855 0.000001000.00000 190 D103 0.01428 -0.01982 0.000001000.00000 191 D104 0.00549 -0.04520 0.000001000.00000 192 D105 -0.17243 0.09633 0.000001000.00000 193 D106 -0.11329 0.03451 0.000001000.00000 194 D107 -0.10810 0.07124 0.000001000.00000 195 D108 0.07623 -0.14324 0.000001000.00000 196 D109 0.08142 -0.10651 0.000001000.00000 RFO step: Lambda0=2.374483476D-06 Lambda=-4.77485465D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06705896 RMS(Int)= 0.00233959 Iteration 2 RMS(Cart)= 0.00255318 RMS(Int)= 0.00093148 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00093148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64058 -0.00326 0.00000 -0.02785 -0.02710 2.61349 R2 2.81396 0.00077 0.00000 0.00825 0.00838 2.82234 R3 2.08288 -0.00012 0.00000 0.00173 0.00173 2.08461 R4 4.12423 -0.00003 0.00000 -0.07090 -0.07186 4.05237 R5 4.62117 -0.00005 0.00000 -0.06596 -0.06484 4.55633 R6 2.63930 0.00024 0.00000 -0.00112 -0.00117 2.63813 R7 2.07760 -0.00004 0.00000 0.00096 0.00096 2.07856 R8 2.62965 0.00276 0.00000 0.03575 0.03565 2.66531 R9 2.07773 0.00010 0.00000 -0.00086 -0.00086 2.07686 R10 5.08558 0.00017 0.00000 -0.11844 -0.12007 4.96551 R11 2.81661 -0.00051 0.00000 -0.00656 -0.00647 2.81014 R12 2.08296 0.00011 0.00000 -0.00104 -0.00104 2.08192 R13 4.08261 -0.00005 0.00000 0.02126 0.01983 4.10245 R14 4.54059 0.00017 0.00000 0.03989 0.04164 4.58223 R15 2.87648 0.00002 0.00000 -0.00097 -0.00069 2.87579 R16 2.12348 -0.00005 0.00000 0.00070 0.00070 2.12418 R17 2.12833 -0.00005 0.00000 -0.00059 -0.00059 2.12774 R18 2.12482 -0.00003 0.00000 -0.00148 -0.00148 2.12334 R19 2.12788 0.00002 0.00000 0.00001 0.00001 2.12788 R20 2.80968 0.00004 0.00000 0.00437 0.00446 2.81414 R21 2.66454 -0.00015 0.00000 0.00536 0.00512 2.66965 R22 2.06113 0.00087 0.00000 0.01583 0.01636 2.07749 R23 2.66503 -0.00017 0.00000 -0.00413 -0.00406 2.66097 R24 2.30646 -0.00007 0.00000 -0.00010 -0.00010 2.30636 R25 2.66300 0.00008 0.00000 0.00218 0.00213 2.66514 R26 2.81485 0.00003 0.00000 -0.00272 -0.00282 2.81203 R27 2.30646 -0.00001 0.00000 0.00013 0.00013 2.30659 R28 2.06651 -0.00028 0.00000 -0.00648 -0.00587 2.06063 A1 2.09293 0.00036 0.00000 -0.00305 -0.00354 2.08939 A2 2.10485 -0.00037 0.00000 -0.00730 -0.00733 2.09752 A3 1.60038 0.00026 0.00000 0.03207 0.03099 1.63136 A4 1.40094 0.00008 0.00000 0.06551 0.06590 1.46684 A5 2.02131 -0.00001 0.00000 -0.00269 -0.00268 2.01863 A6 1.74333 -0.00023 0.00000 0.00531 0.00525 1.74858 A7 2.20375 -0.00002 0.00000 0.01146 0.00840 2.21215 A8 1.70658 0.00000 0.00000 -0.00379 -0.00293 1.70365 A9 1.45237 -0.00018 0.00000 -0.04776 -0.04673 1.40564 A10 2.06118 0.00042 0.00000 0.00147 0.00083 2.06201 A11 2.10712 -0.00035 0.00000 -0.00057 -0.00023 2.10688 A12 2.10181 -0.00006 0.00000 -0.00085 -0.00063 2.10118 A13 2.06174 -0.00042 0.00000 -0.00398 -0.00436 2.05738 A14 2.10097 0.00019 0.00000 0.00227 0.00257 2.10354 A15 1.84925 -0.00015 0.00000 -0.04450 -0.04695 1.80230 A16 2.10829 0.00022 0.00000 0.00143 0.00136 2.10965 A17 1.61907 0.00012 0.00000 -0.01005 -0.00903 1.61004 A18 2.08341 -0.00023 0.00000 0.00423 0.00397 2.08738 A19 2.10070 0.00032 0.00000 0.00406 0.00450 2.10520 A20 1.64015 -0.00061 0.00000 -0.03169 -0.03257 1.60759 A21 2.02324 0.00001 0.00000 0.00161 0.00120 2.02444 A22 1.73738 0.00040 0.00000 0.00667 0.00694 1.74432 A23 2.19369 0.00036 0.00000 0.01489 0.01198 2.20566 A24 1.70130 0.00001 0.00000 0.00177 0.00218 1.70348 A25 1.38485 0.00014 0.00000 0.04059 0.04183 1.42667 A26 1.97816 -0.00042 0.00000 0.00215 0.00073 1.97889 A27 1.92591 0.00015 0.00000 -0.00072 -0.00018 1.92573 A28 1.87152 0.00013 0.00000 0.00369 0.00400 1.87552 A29 1.92178 0.00016 0.00000 -0.00307 -0.00336 1.91842 A30 1.90449 0.00010 0.00000 0.00273 0.00390 1.90839 A31 1.85726 -0.00010 0.00000 -0.00500 -0.00524 1.85202 A32 1.98317 0.00038 0.00000 -0.00051 -0.00202 1.98115 A33 1.92159 -0.00001 0.00000 0.00359 0.00403 1.92561 A34 1.87513 -0.00015 0.00000 -0.00361 -0.00312 1.87200 A35 1.91948 -0.00024 0.00000 -0.00125 -0.00146 1.91803 A36 1.90538 -0.00005 0.00000 -0.00004 0.00112 1.90650 A37 1.85405 0.00005 0.00000 0.00190 0.00165 1.85570 A38 1.70837 0.00023 0.00000 0.04119 0.04241 1.75078 A39 1.86725 0.00001 0.00000 0.01456 0.01164 1.87889 A40 1.57654 -0.00023 0.00000 -0.00524 -0.00441 1.57213 A41 1.86957 0.00001 0.00000 -0.00038 -0.00080 1.86877 A42 2.11312 -0.00016 0.00000 -0.02331 -0.02405 2.08907 A43 2.19622 0.00016 0.00000 0.00019 0.00055 2.19677 A44 1.90244 0.00008 0.00000 0.00074 0.00080 1.90324 A45 2.35456 -0.00007 0.00000 -0.00251 -0.00254 2.35202 A46 2.02618 -0.00001 0.00000 0.00178 0.00175 2.02793 A47 1.88368 -0.00009 0.00000 -0.00055 -0.00061 1.88308 A48 1.90358 0.00004 0.00000 0.00321 0.00299 1.90657 A49 2.02653 -0.00006 0.00000 -0.00280 -0.00269 2.02384 A50 2.35307 0.00002 0.00000 -0.00040 -0.00030 2.35277 A51 1.87939 0.00009 0.00000 -0.00389 -0.00739 1.87200 A52 1.77026 -0.00029 0.00000 -0.04186 -0.04087 1.72939 A53 1.55176 0.00018 0.00000 0.01281 0.01434 1.56610 A54 1.86511 -0.00004 0.00000 -0.00236 -0.00207 1.86303 A55 2.20224 -0.00020 0.00000 -0.00336 -0.00301 2.19923 A56 2.08926 0.00024 0.00000 0.02186 0.02116 2.11042 A57 1.10275 0.00001 0.00000 -0.00571 -0.00673 1.09602 A58 1.32754 0.00007 0.00000 0.03963 0.03834 1.36588 A59 1.11742 -0.00009 0.00000 -0.00685 -0.00835 1.10907 D1 -0.59477 0.00013 0.00000 -0.01286 -0.01282 -0.60759 D2 2.71917 0.00003 0.00000 -0.01316 -0.01257 2.70660 D3 2.93944 0.00019 0.00000 0.02596 0.02542 2.96486 D4 -0.02980 0.00009 0.00000 0.02567 0.02567 -0.00414 D5 1.19290 0.00008 0.00000 0.01195 0.01124 1.20414 D6 -1.77634 -0.00002 0.00000 0.01165 0.01149 -1.76485 D7 1.61173 0.00023 0.00000 0.03849 0.03696 1.64869 D8 -1.35752 0.00013 0.00000 0.03820 0.03721 -1.32031 D9 0.52681 0.00031 0.00000 0.07842 0.07907 0.60588 D10 2.68860 0.00027 0.00000 0.07918 0.07877 2.76737 D11 -1.58276 0.00024 0.00000 0.08131 0.08109 -1.50167 D12 -2.98931 0.00017 0.00000 0.04038 0.04149 -2.94782 D13 -0.82752 0.00014 0.00000 0.04114 0.04120 -0.78632 D14 1.18430 0.00011 0.00000 0.04327 0.04352 1.22782 D15 -1.17931 0.00004 0.00000 0.03810 0.04015 -1.13915 D16 0.98248 0.00001 0.00000 0.03886 0.03986 1.02234 D17 2.99430 -0.00002 0.00000 0.04099 0.04218 3.03648 D18 -1.22523 -0.00010 0.00000 -0.02116 -0.02036 -1.24558 D19 0.93656 -0.00014 0.00000 -0.02040 -0.02065 0.91591 D20 2.94838 -0.00017 0.00000 -0.01827 -0.01833 2.93005 D21 -3.04657 -0.00034 0.00000 0.07944 0.07920 -2.96737 D22 -1.11500 -0.00025 0.00000 0.09845 0.09856 -1.01643 D23 1.11680 -0.00017 0.00000 0.10017 0.10028 1.21708 D24 -0.93870 0.00006 0.00000 0.08412 0.08362 -0.85507 D25 0.99287 0.00015 0.00000 0.10314 0.10299 1.09586 D26 -3.05851 0.00023 0.00000 0.10485 0.10471 -2.95381 D27 1.12129 -0.00001 0.00000 0.08160 0.08132 1.20261 D28 3.05286 0.00008 0.00000 0.10062 0.10068 -3.12965 D29 -0.99853 0.00016 0.00000 0.10233 0.10240 -0.89613 D30 -1.99486 -0.00023 0.00000 0.08129 0.08019 -1.91467 D31 0.10157 0.00029 0.00000 0.12910 0.12980 0.23136 D32 2.14649 0.00013 0.00000 0.09202 0.09287 2.23936 D33 0.01484 -0.00008 0.00000 -0.02348 -0.02388 -0.00904 D34 -2.96099 -0.00003 0.00000 -0.02169 -0.02115 -2.98214 D35 -1.16248 0.00010 0.00000 -0.06286 -0.06199 -1.22448 D36 2.98463 -0.00001 0.00000 -0.02316 -0.02409 2.96054 D37 0.00880 0.00004 0.00000 -0.02136 -0.02136 -0.01256 D38 1.80731 0.00017 0.00000 -0.06253 -0.06220 1.74510 D39 0.60656 0.00001 0.00000 -0.00225 -0.00164 0.60492 D40 -2.96000 0.00026 0.00000 0.02448 0.02538 -2.93462 D41 -1.19613 -0.00005 0.00000 0.00796 0.00885 -1.18729 D42 -2.70152 -0.00004 0.00000 -0.00398 -0.00426 -2.70579 D43 0.01510 0.00020 0.00000 0.02275 0.02276 0.03786 D44 1.77897 -0.00010 0.00000 0.00624 0.00622 1.78519 D45 0.89760 -0.00044 0.00000 0.09104 0.08953 0.98713 D46 3.03927 -0.00023 0.00000 0.07901 0.07900 3.11827 D47 -0.62277 0.00048 0.00000 0.06824 0.06775 -0.55502 D48 -2.78722 0.00047 0.00000 0.07125 0.07177 -2.71546 D49 1.48009 0.00043 0.00000 0.07550 0.07584 1.55593 D50 2.92549 0.00017 0.00000 0.04212 0.04119 2.96668 D51 0.76103 0.00015 0.00000 0.04513 0.04521 0.80624 D52 -1.25484 0.00012 0.00000 0.04938 0.04928 -1.20556 D53 1.12421 -0.00006 0.00000 0.03604 0.03457 1.15878 D54 -1.04025 -0.00007 0.00000 0.03905 0.03859 -1.00166 D55 -3.05612 -0.00011 0.00000 0.04330 0.04266 -3.01346 D56 1.25851 -0.00022 0.00000 -0.02229 -0.02400 1.23450 D57 -0.90595 -0.00024 0.00000 -0.01928 -0.01998 -0.92593 D58 -2.92182 -0.00027 0.00000 -0.01503 -0.01591 -2.93773 D59 0.95476 -0.00012 0.00000 0.10457 0.10380 1.05856 D60 2.91002 -0.00026 0.00000 0.08279 0.08245 2.99248 D61 -1.27667 0.00000 0.00000 0.10406 0.10314 -1.17353 D62 -1.15148 0.00019 0.00000 0.10651 0.10611 -1.04537 D63 0.80378 0.00006 0.00000 0.08474 0.08477 0.88855 D64 2.90027 0.00032 0.00000 0.10600 0.10545 3.00572 D65 3.07256 0.00009 0.00000 0.10279 0.10260 -3.10803 D66 -1.25536 -0.00005 0.00000 0.08101 0.08126 -1.17411 D67 0.84113 0.00021 0.00000 0.10228 0.10194 0.94307 D68 -0.29441 0.00033 0.00000 0.12769 0.12794 -0.16647 D69 -2.29047 0.00019 0.00000 0.09538 0.09415 -2.19632 D70 0.06342 -0.00003 0.00000 -0.09280 -0.09295 -0.02953 D71 -2.09951 -0.00012 0.00000 -0.09618 -0.09564 -2.19515 D72 2.15592 -0.00001 0.00000 -0.09775 -0.09745 2.05848 D73 2.23012 -0.00002 0.00000 -0.09453 -0.09523 2.13489 D74 0.06719 -0.00011 0.00000 -0.09792 -0.09792 -0.03072 D75 -1.96056 0.00000 0.00000 -0.09948 -0.09973 -2.06029 D76 -2.02065 0.00001 0.00000 -0.10073 -0.10120 -2.12185 D77 2.09961 -0.00008 0.00000 -0.10412 -0.10389 1.99572 D78 0.07185 0.00003 0.00000 -0.10568 -0.10570 -0.03385 D79 1.90175 0.00017 0.00000 0.05460 0.05295 1.95470 D80 -1.24342 0.00017 0.00000 0.05830 0.05709 -1.18633 D81 -0.02793 0.00008 0.00000 0.02330 0.02386 -0.00406 D82 3.11009 0.00008 0.00000 0.02700 0.02800 3.13809 D83 -2.72032 0.00002 0.00000 0.06932 0.06815 -2.65217 D84 0.41770 0.00002 0.00000 0.07302 0.07228 0.48999 D85 0.09391 -0.00066 0.00000 -0.12691 -0.12721 -0.03330 D86 -1.79622 -0.00035 0.00000 -0.07684 -0.07728 -1.87350 D87 1.87462 -0.00044 0.00000 -0.11467 -0.11564 1.75897 D88 1.91132 -0.00040 0.00000 -0.07528 -0.07515 1.83617 D89 0.02118 -0.00009 0.00000 -0.02521 -0.02522 -0.00403 D90 -2.59116 -0.00018 0.00000 -0.06304 -0.06358 -2.65474 D91 -1.70690 -0.00044 0.00000 -0.13190 -0.13113 -1.83802 D92 2.68615 -0.00013 0.00000 -0.08182 -0.08119 2.60496 D93 0.07381 -0.00022 0.00000 -0.11965 -0.11956 -0.04575 D94 -1.73511 -0.00011 0.00000 -0.04262 -0.04402 -1.77914 D95 1.94388 -0.00012 0.00000 0.01442 0.01148 1.95537 D96 0.02289 -0.00004 0.00000 -0.01115 -0.01201 0.01088 D97 -3.11588 -0.00004 0.00000 -0.01405 -0.01527 -3.13115 D98 -0.00965 -0.00002 0.00000 -0.00461 -0.00379 -0.01344 D99 3.12786 -0.00001 0.00000 -0.00144 -0.00022 3.12764 D100 -1.97393 0.00010 0.00000 0.04161 0.04377 -1.93016 D101 -0.00787 0.00007 0.00000 0.01924 0.01876 0.01089 D102 2.64535 0.00000 0.00000 0.04567 0.04651 2.69186 D103 1.17283 0.00010 0.00000 0.03760 0.03925 1.21208 D104 3.13890 0.00006 0.00000 0.01523 0.01423 -3.13006 D105 -0.49107 0.00000 0.00000 0.04167 0.04199 -0.44909 D106 -1.40802 0.00041 0.00000 -0.00549 -0.00499 -1.41301 D107 -1.94165 -0.00020 0.00000 -0.00415 -0.00097 -1.94262 D108 2.32348 0.00040 0.00000 -0.03996 -0.04078 2.28269 D109 1.78985 -0.00021 0.00000 -0.03862 -0.03677 1.75308 Item Value Threshold Converged? Maximum Force 0.003260 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.311455 0.001800 NO RMS Displacement 0.067087 0.001200 NO Predicted change in Energy=-2.187294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393064 1.347848 0.134158 2 6 0 -2.326143 0.696971 -0.652229 3 6 0 -2.336682 -0.698994 -0.642410 4 6 0 -1.385494 -1.360072 0.162265 5 6 0 -0.973477 -0.757355 1.457770 6 6 0 -0.998649 0.764223 1.451127 7 1 0 -1.240963 2.435351 0.028838 8 1 0 -2.928103 1.252800 -1.386080 9 1 0 -2.954823 -1.257598 -1.359159 10 1 0 -1.220997 -2.444649 0.060329 11 1 0 0.048558 -1.122151 1.750850 12 1 0 -1.679699 -1.138583 2.247507 13 1 0 0.001038 1.164580 1.771853 14 1 0 -1.743970 1.126227 2.213612 15 6 0 0.260893 0.711439 -1.073299 16 6 0 1.398815 1.130384 -0.208851 17 8 0 2.054079 -0.017569 0.276583 18 6 0 1.395246 -1.147859 -0.250118 19 6 0 0.255840 -0.701081 -1.096564 20 1 0 -0.076996 1.370225 -1.885962 21 8 0 1.857210 2.203730 0.148031 22 8 0 1.857111 -2.231969 0.068058 23 1 0 -0.120216 -1.327541 -1.906003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382997 0.000000 3 C 2.383912 1.396040 0.000000 4 C 2.708077 2.404090 1.410420 0.000000 5 C 2.521880 2.897735 2.504494 1.487064 0.000000 6 C 1.493516 2.488146 2.883441 2.514646 1.521801 7 H 1.103128 2.159499 3.387521 3.800518 3.508101 8 H 2.162522 1.099927 2.170789 3.406481 3.993591 9 H 3.384883 2.171480 1.099029 2.188156 3.480095 10 H 3.797116 3.405710 2.187671 1.101706 2.204783 11 H 3.285249 3.837082 3.405309 2.153303 1.124068 12 H 3.275781 3.492222 2.996078 2.117510 1.125953 13 H 2.158507 3.392728 3.842722 3.299563 2.177651 14 H 2.120467 2.955712 3.440873 3.243180 2.170907 15 C 2.144422 2.621119 2.987036 2.920337 3.176057 16 C 2.821264 3.776207 4.181929 3.753994 3.459617 17 O 3.710450 4.534269 4.537363 3.694055 3.332953 18 C 3.761768 4.172988 3.779240 2.819150 2.946222 19 C 2.903734 2.969616 2.632001 2.170921 2.835315 20 H 2.411104 2.652174 3.306700 3.655396 4.063351 21 O 3.361102 4.517873 5.161330 4.818300 4.300724 22 O 4.835607 5.157239 4.521357 3.359101 3.481093 23 H 3.597235 3.246030 2.627633 2.424812 3.516835 6 7 8 9 10 6 C 0.000000 7 H 2.207780 0.000000 8 H 3.465724 2.499373 0.000000 9 H 3.976441 4.301364 2.510684 0.000000 10 H 3.504371 4.880143 4.321740 2.535781 0.000000 11 H 2.178275 4.157404 4.933684 4.325598 2.493719 12 H 2.172261 4.229419 4.525503 3.827289 2.588429 13 H 1.123622 2.489082 4.308154 4.940374 4.177226 14 H 1.126026 2.596162 3.791566 4.462452 4.202533 15 C 2.821695 2.538140 3.249708 3.781488 3.666333 16 C 2.938951 2.954295 4.485874 5.097041 4.440352 17 O 3.363019 4.115276 5.403741 5.413171 4.082107 18 C 3.504429 4.457220 5.073945 4.490558 2.936455 19 C 3.195557 3.652965 3.746860 3.269102 2.561148 20 H 3.514662 2.481083 2.896978 3.932539 4.432837 21 O 3.453429 3.109104 5.114390 6.116214 5.575883 22 O 4.364104 5.602096 6.095605 5.112833 3.085456 23 H 4.051844 4.377104 3.848728 2.887720 2.515175 11 12 13 14 15 11 H 0.000000 12 H 1.798281 0.000000 13 H 2.287321 2.890620 0.000000 14 H 2.912475 2.265975 1.800466 0.000000 15 C 3.373864 4.268048 2.892707 3.872378 0.000000 16 C 3.276817 4.545234 2.424486 3.968052 1.489178 17 O 2.723173 4.368330 2.801478 4.414241 2.359905 18 C 2.412074 3.961503 3.373360 4.593051 2.328384 19 C 2.885833 3.888513 3.431243 4.277331 1.412720 20 H 4.410681 5.093952 3.664422 4.432251 1.099359 21 O 4.111171 5.299866 2.676192 4.289071 2.503359 22 O 2.708200 4.295872 4.229003 5.371095 3.537549 23 H 3.666503 4.440646 4.444321 5.062487 2.235191 16 17 18 19 20 16 C 0.000000 17 O 1.408124 0.000000 18 C 2.278620 1.410330 0.000000 19 C 2.334243 2.363553 1.488062 0.000000 20 H 2.246830 3.338271 3.344283 2.241481 0.000000 21 O 1.220476 2.233708 3.406623 3.542785 2.927970 22 O 3.404722 2.232900 1.220593 2.502805 4.531530 23 H 3.350996 3.347725 2.251858 1.090441 2.698186 21 22 23 21 O 0.000000 22 O 4.436419 0.000000 23 H 4.538627 2.936789 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 -1.382654 1.338603 0.099162 2 6 0 -2.307471 0.665357 -0.678100 3 6 0 -2.302650 -0.730320 -0.646628 4 6 0 -1.345301 -1.368307 0.169301 5 6 0 -0.941655 -0.741065 1.455768 6 6 0 -0.983573 0.779856 1.425482 7 1 0 -1.242399 2.425955 -0.022849 8 1 0 -2.914547 1.203065 -1.421179 9 1 0 -2.913657 -1.306755 -1.355329 10 1 0 -1.168737 -2.452453 0.084399 11 1 0 0.083948 -1.089976 1.755647 12 1 0 -1.644678 -1.117768 2.250515 13 1 0 0.011221 1.196142 1.741102 14 1 0 -1.733840 1.145397 2.181401 15 6 0 0.279802 0.701831 -1.096374 16 6 0 1.411900 1.146658 -0.237227 17 8 0 2.079125 0.013668 0.266717 18 6 0 1.433474 -1.131853 -0.243135 19 6 0 0.290334 -0.710849 -1.097720 20 1 0 -0.064250 1.344169 -1.919551 21 8 0 1.857976 2.230399 0.103479 22 8 0 1.906829 -2.205737 0.092359 23 1 0 -0.077733 -1.353896 -1.897769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208311 0.8829684 0.6768166 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7512042604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999350 0.027812 -0.000584 -0.022913 Ang= 4.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.499186664529E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9989 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 0.013146385 0.007823666 0.010238067 2 6 -0.010620669 -0.011243997 -0.008742390 3 6 0.008358502 -0.005264033 0.007571786 4 6 -0.006939344 0.007802983 -0.011750367 5 6 -0.000382303 0.000724562 0.000589291 6 6 -0.000557382 0.000942276 -0.000559436 7 1 0.000505865 0.000230581 0.000575393 8 1 -0.000721339 -0.000297553 -0.000040478 9 1 0.000570094 -0.000404423 0.000541214 10 1 -0.000860729 0.000145054 -0.000349703 11 1 0.000179155 -0.000246353 -0.000076051 12 1 -0.000290558 0.000225034 0.000117770 13 1 0.000070116 0.000279012 -0.000260479 14 1 0.000017517 -0.000065140 -0.000060267 15 6 -0.002669169 0.004885698 -0.002489803 16 6 -0.000567323 -0.000300948 -0.000631767 17 8 -0.000286934 -0.000700170 0.000027664 18 6 0.000200500 -0.000674856 -0.000685453 19 6 -0.001260703 -0.000221170 0.004626677 20 1 0.001210691 -0.002960441 0.002563705 21 8 0.000250890 0.000277624 0.000021100 22 8 0.000017041 -0.000264565 0.000055491 23 1 0.000629697 -0.000692841 -0.001281964 ------------------------------------------------------------------- Cartesian Forces: Max 0.013146385 RMS 0.004072721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014581320 RMS 0.001561353 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 10 11 13 14 15 17 18 19 20 21 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 --- -0.04847 -0.00079 0.00161 0.00456 0.00728 Eigenvalues --- 0.00877 0.01118 0.01178 0.01341 0.01686 Eigenvalues --- 0.01722 0.02078 0.02205 0.02850 0.02923 Eigenvalues --- 0.03061 0.03229 0.03299 0.03355 0.03395 Eigenvalues --- 0.03456 0.03772 0.04329 0.04496 0.04924 Eigenvalues --- 0.05548 0.06138 0.06518 0.06971 0.07124 Eigenvalues --- 0.07289 0.08426 0.09906 0.10228 0.10466 Eigenvalues --- 0.11944 0.13899 0.14890 0.16883 0.23251 Eigenvalues --- 0.25282 0.25883 0.28659 0.30339 0.32006 Eigenvalues --- 0.32081 0.33385 0.33779 0.34561 0.34697 Eigenvalues --- 0.35353 0.36337 0.37293 0.37464 0.38022 Eigenvalues --- 0.40710 0.40924 0.42291 0.49955 0.57773 Eigenvalues --- 0.67456 1.18451 1.192801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R14 D92 R5 1 0.45467 0.41805 0.26440 0.19005 0.18924 D84 D83 D91 A57 D39 1 -0.17328 -0.16537 0.14133 0.13778 -0.13085 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06335 -0.12578 -0.00353 -0.04847 2 R2 0.02207 -0.00930 -0.00024 -0.00079 3 R3 0.00658 -0.00953 0.00031 0.00161 4 R4 -0.25424 0.45467 -0.00001 0.00456 5 R5 0.05588 0.18924 -0.00006 0.00728 6 R6 -0.02754 0.06530 -0.00036 0.00877 7 R7 -0.00283 0.00405 0.00002 0.01118 8 R8 0.03486 -0.06439 0.00010 0.01178 9 R9 -0.00261 0.00230 0.00007 0.01341 10 R10 0.22924 0.10146 0.00004 0.01686 11 R11 0.01737 -0.01714 0.00006 0.01722 12 R12 0.00694 -0.00205 0.00001 0.02078 13 R13 -0.26308 0.41805 -0.00003 0.02205 14 R14 0.07571 0.26440 0.00013 0.02850 15 R15 0.00052 0.00685 0.00014 0.02923 16 R16 -0.00166 0.00043 -0.00014 0.03061 17 R17 -0.00275 0.00142 0.00008 0.03229 18 R18 -0.00155 -0.00006 0.00015 0.03299 19 R19 -0.00277 0.00332 0.00001 0.03355 20 R20 0.00588 -0.00708 -0.00023 0.03395 21 R21 0.05973 -0.11386 0.00008 0.03456 22 R22 0.01248 -0.01705 -0.00008 0.03772 23 R23 0.00099 0.00719 0.00013 0.04329 24 R24 0.00044 -0.00093 0.00002 0.04496 25 R25 0.00029 0.00483 -0.00006 0.04924 26 R26 0.00602 -0.00242 0.00000 0.05548 27 R27 0.00041 -0.00075 -0.00015 0.06138 28 R28 0.01958 -0.01323 0.00007 0.06518 29 A1 -0.04984 0.02407 0.00000 0.06971 30 A2 -0.01179 0.02014 -0.00004 0.07124 31 A3 0.07042 -0.05226 -0.00016 0.07289 32 A4 0.06227 -0.04414 -0.00039 0.08426 33 A5 -0.00292 0.01444 -0.00015 0.09906 34 A6 0.05428 -0.04506 -0.00174 0.10228 35 A7 0.05389 -0.06860 -0.00054 0.10466 36 A8 0.02944 -0.04323 0.00103 0.11944 37 A9 0.03367 -0.01855 0.00067 0.13899 38 A10 -0.02696 0.02469 -0.00182 0.14890 39 A11 -0.00141 0.01044 0.00035 0.16883 40 A12 0.03206 -0.03452 -0.00066 0.23251 41 A13 -0.00742 0.01994 -0.00035 0.25282 42 A14 0.03358 -0.01289 0.00043 0.25883 43 A15 -0.02346 -0.00231 0.00285 0.28659 44 A16 -0.02293 -0.00323 -0.00035 0.30339 45 A17 0.07161 -0.04074 -0.00011 0.32006 46 A18 -0.04475 0.02320 0.00028 0.32081 47 A19 -0.01566 0.02720 -0.00366 0.33385 48 A20 0.07130 -0.05548 0.00127 0.33779 49 A21 -0.00093 0.00292 0.00196 0.34561 50 A22 0.06394 -0.04252 -0.00520 0.34697 51 A23 0.06287 -0.07456 -0.00291 0.35353 52 A24 0.02272 -0.03915 -0.00505 0.36337 53 A25 0.02624 -0.01183 -0.00033 0.37293 54 A26 -0.01819 0.00970 -0.00204 0.37464 55 A27 0.00075 -0.00007 -0.00251 0.38022 56 A28 0.00502 -0.01023 -0.00646 0.40710 57 A29 0.00408 0.00854 0.00002 0.40924 58 A30 0.00480 -0.01422 0.01650 0.42291 59 A31 0.00516 0.00533 0.00632 0.49955 60 A32 -0.01185 0.02257 0.00042 0.57773 61 A33 -0.00214 -0.00186 -0.00159 0.67456 62 A34 0.00443 -0.01823 0.00013 1.18451 63 A35 0.00129 0.00499 0.00054 1.19280 64 A36 0.00381 -0.01868 0.000001000.00000 65 A37 0.00577 0.00961 0.000001000.00000 66 A38 -0.00233 -0.04155 0.000001000.00000 67 A39 0.00854 -0.00823 0.000001000.00000 68 A40 0.14962 -0.11237 0.000001000.00000 69 A41 -0.00942 0.01642 0.000001000.00000 70 A42 -0.00337 0.03405 0.000001000.00000 71 A43 -0.07608 0.03973 0.000001000.00000 72 A44 0.00419 -0.01174 0.000001000.00000 73 A45 -0.00342 0.00671 0.000001000.00000 74 A46 -0.00077 0.00504 0.000001000.00000 75 A47 0.00976 -0.01054 0.000001000.00000 76 A48 0.00353 -0.01822 0.000001000.00000 77 A49 -0.00013 0.00767 0.000001000.00000 78 A50 -0.00340 0.01055 0.000001000.00000 79 A51 0.00016 -0.00909 0.000001000.00000 80 A52 -0.00750 -0.04910 0.000001000.00000 81 A53 0.16368 -0.05588 0.000001000.00000 82 A54 -0.00799 0.02442 0.000001000.00000 83 A55 -0.07517 0.01133 0.000001000.00000 84 A56 -0.00107 0.02162 0.000001000.00000 85 A57 -0.14631 0.13778 0.000001000.00000 86 A58 -0.12882 0.05201 0.000001000.00000 87 A59 -0.16053 0.08830 0.000001000.00000 88 D1 -0.14076 0.09922 0.000001000.00000 89 D2 -0.16804 0.09870 0.000001000.00000 90 D3 0.02994 -0.05870 0.000001000.00000 91 D4 0.00266 -0.05922 0.000001000.00000 92 D5 -0.04497 0.01993 0.000001000.00000 93 D6 -0.07226 0.01941 0.000001000.00000 94 D7 -0.05213 -0.00377 0.000001000.00000 95 D8 -0.07942 -0.00428 0.000001000.00000 96 D9 0.13657 -0.09536 0.000001000.00000 97 D10 0.12788 -0.07357 0.000001000.00000 98 D11 0.13608 -0.07331 0.000001000.00000 99 D12 -0.02815 0.05691 0.000001000.00000 100 D13 -0.03684 0.07869 0.000001000.00000 101 D14 -0.02863 0.07895 0.000001000.00000 102 D15 0.03401 -0.01266 0.000001000.00000 103 D16 0.02533 0.00912 0.000001000.00000 104 D17 0.03353 0.00938 0.000001000.00000 105 D18 0.04728 0.00314 0.000001000.00000 106 D19 0.03859 0.02492 0.000001000.00000 107 D20 0.04679 0.02518 0.000001000.00000 108 D21 0.02231 -0.00629 0.000001000.00000 109 D22 0.01376 -0.00819 0.000001000.00000 110 D23 -0.00563 -0.01286 0.000001000.00000 111 D24 -0.00207 -0.00238 0.000001000.00000 112 D25 -0.01062 -0.00428 0.000001000.00000 113 D26 -0.03001 -0.00896 0.000001000.00000 114 D27 0.01632 -0.01023 0.000001000.00000 115 D28 0.00777 -0.01212 0.000001000.00000 116 D29 -0.01162 -0.01680 0.000001000.00000 117 D30 -0.03587 0.00845 0.000001000.00000 118 D31 -0.03002 -0.02126 0.000001000.00000 119 D32 0.00032 -0.02824 0.000001000.00000 120 D33 -0.00176 0.01691 0.000001000.00000 121 D34 -0.02074 -0.00815 0.000001000.00000 122 D35 0.06280 -0.06359 0.000001000.00000 123 D36 0.02202 0.02202 0.000001000.00000 124 D37 0.00304 -0.00304 0.000001000.00000 125 D38 0.08658 -0.05847 0.000001000.00000 126 D39 0.14917 -0.13085 0.000001000.00000 127 D40 -0.02751 0.02315 0.000001000.00000 128 D41 0.04018 -0.05252 0.000001000.00000 129 D42 0.17394 -0.10666 0.000001000.00000 130 D43 -0.00275 0.04734 0.000001000.00000 131 D44 0.06495 -0.02833 0.000001000.00000 132 D45 0.10936 -0.03796 0.000001000.00000 133 D46 0.16161 -0.06423 0.000001000.00000 134 D47 -0.14103 0.12826 0.000001000.00000 135 D48 -0.13359 0.10996 0.000001000.00000 136 D49 -0.14291 0.10938 0.000001000.00000 137 D50 0.03042 -0.02397 0.000001000.00000 138 D51 0.03786 -0.04227 0.000001000.00000 139 D52 0.02854 -0.04285 0.000001000.00000 140 D53 -0.03025 0.04338 0.000001000.00000 141 D54 -0.02281 0.02508 0.000001000.00000 142 D55 -0.03213 0.02450 0.000001000.00000 143 D56 -0.04377 0.03578 0.000001000.00000 144 D57 -0.03633 0.01748 0.000001000.00000 145 D58 -0.04565 0.01690 0.000001000.00000 146 D59 -0.00746 -0.00932 0.000001000.00000 147 D60 -0.01904 -0.00472 0.000001000.00000 148 D61 0.00936 0.00246 0.000001000.00000 149 D62 0.01303 -0.01439 0.000001000.00000 150 D63 0.00145 -0.00980 0.000001000.00000 151 D64 0.02984 -0.00262 0.000001000.00000 152 D65 -0.00783 0.00357 0.000001000.00000 153 D66 -0.01941 0.00817 0.000001000.00000 154 D67 0.00898 0.01535 0.000001000.00000 155 D68 0.03078 0.00476 0.000001000.00000 156 D69 -0.00045 0.02503 0.000001000.00000 157 D70 0.00236 -0.01159 0.000001000.00000 158 D71 0.01284 -0.02949 0.000001000.00000 159 D72 0.00295 -0.03314 0.000001000.00000 160 D73 -0.00679 0.00193 0.000001000.00000 161 D74 0.00368 -0.01597 0.000001000.00000 162 D75 -0.00620 -0.01963 0.000001000.00000 163 D76 0.00451 0.00503 0.000001000.00000 164 D77 0.01498 -0.01287 0.000001000.00000 165 D78 0.00510 -0.01652 0.000001000.00000 166 D79 0.00499 -0.01682 0.000001000.00000 167 D80 0.00125 -0.02472 0.000001000.00000 168 D81 -0.00039 0.00378 0.000001000.00000 169 D82 -0.00412 -0.00412 0.000001000.00000 170 D83 0.17883 -0.16537 0.000001000.00000 171 D84 0.17510 -0.17328 0.000001000.00000 172 D85 -0.00546 0.00485 0.000001000.00000 173 D86 0.00611 0.05357 0.000001000.00000 174 D87 0.17561 -0.07125 0.000001000.00000 175 D88 -0.00854 -0.03854 0.000001000.00000 176 D89 0.00303 0.01018 0.000001000.00000 177 D90 0.17254 -0.11464 0.000001000.00000 178 D91 -0.17363 0.14133 0.000001000.00000 179 D92 -0.16206 0.19005 0.000001000.00000 180 D93 0.00744 0.06524 0.000001000.00000 181 D94 -0.08415 0.10948 0.000001000.00000 182 D95 0.10524 -0.08646 0.000001000.00000 183 D96 -0.00250 -0.01708 0.000001000.00000 184 D97 0.00045 -0.01082 0.000001000.00000 185 D98 0.00436 0.02371 0.000001000.00000 186 D99 -0.00236 0.02639 0.000001000.00000 187 D100 0.00028 0.00062 0.000001000.00000 188 D101 -0.00474 -0.02108 0.000001000.00000 189 D102 -0.18888 0.09245 0.000001000.00000 190 D103 0.00879 -0.00278 0.000001000.00000 191 D104 0.00377 -0.02448 0.000001000.00000 192 D105 -0.18037 0.08905 0.000001000.00000 193 D106 -0.11418 0.02001 0.000001000.00000 194 D107 -0.10665 0.05185 0.000001000.00000 195 D108 0.08313 -0.12101 0.000001000.00000 196 D109 0.09066 -0.08917 0.000001000.00000 RFO step: Lambda0=2.554131941D-04 Lambda=-1.34291454D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.03670158 RMS(Int)= 0.00123225 Iteration 2 RMS(Cart)= 0.00131232 RMS(Int)= 0.00053165 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00053165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61349 0.01458 0.00000 0.03291 0.03242 2.64591 R2 2.82234 -0.00319 0.00000 -0.01057 -0.01073 2.81160 R3 2.08461 0.00024 0.00000 -0.00242 -0.00242 2.08219 R4 4.05237 -0.00116 0.00000 0.01656 0.01712 4.06949 R5 4.55633 -0.00064 0.00000 0.10704 0.10653 4.66286 R6 2.63813 -0.00219 0.00000 0.00871 0.00847 2.64660 R7 2.07856 0.00027 0.00000 -0.00075 -0.00075 2.07781 R8 2.66531 -0.01065 0.00000 -0.06275 -0.06324 2.60207 R9 2.07686 -0.00047 0.00000 0.00161 0.00161 2.07848 R10 4.96551 -0.00104 0.00000 -0.11259 -0.11198 4.85353 R11 2.81014 0.00233 0.00000 0.00210 0.00250 2.81265 R12 2.08192 -0.00024 0.00000 -0.00069 -0.00069 2.08123 R13 4.10245 -0.00038 0.00000 0.15459 0.15461 4.25706 R14 4.58223 -0.00081 0.00000 -0.02002 -0.02100 4.56123 R15 2.87579 -0.00031 0.00000 0.00121 0.00150 2.87729 R16 2.12418 0.00022 0.00000 -0.00019 -0.00019 2.12399 R17 2.12774 0.00019 0.00000 0.00266 0.00266 2.13040 R18 2.12334 0.00009 0.00000 0.00141 0.00141 2.12474 R19 2.12788 -0.00007 0.00000 0.00009 0.00009 2.12797 R20 2.81414 -0.00069 0.00000 0.00654 0.00658 2.82072 R21 2.66965 0.00126 0.00000 -0.01703 -0.01650 2.65316 R22 2.07749 -0.00360 0.00000 -0.01875 -0.01844 2.05904 R23 2.66097 0.00071 0.00000 0.00146 0.00093 2.66190 R24 2.30636 0.00034 0.00000 0.00049 0.00049 2.30685 R25 2.66514 -0.00015 0.00000 0.00316 0.00277 2.66791 R26 2.81203 -0.00027 0.00000 -0.01524 -0.01495 2.79707 R27 2.30659 0.00026 0.00000 0.00059 0.00059 2.30717 R28 2.06063 0.00128 0.00000 0.00161 0.00291 2.06354 A1 2.08939 -0.00154 0.00000 0.00301 0.00283 2.09222 A2 2.09752 0.00172 0.00000 0.00750 0.00756 2.10508 A3 1.63136 -0.00104 0.00000 0.00324 0.00336 1.63473 A4 1.46684 -0.00011 0.00000 0.02051 0.02045 1.48728 A5 2.01863 -0.00017 0.00000 -0.00413 -0.00416 2.01447 A6 1.74858 0.00128 0.00000 -0.00766 -0.00744 1.74114 A7 2.21215 0.00052 0.00000 -0.02705 -0.02709 2.18506 A8 1.70365 -0.00017 0.00000 -0.01082 -0.01116 1.69249 A9 1.40564 0.00044 0.00000 -0.00732 -0.00736 1.39829 A10 2.06201 -0.00171 0.00000 0.00021 -0.00006 2.06195 A11 2.10688 0.00153 0.00000 0.00441 0.00446 2.11134 A12 2.10118 0.00015 0.00000 -0.00445 -0.00421 2.09697 A13 2.05738 0.00174 0.00000 0.00864 0.00867 2.06605 A14 2.10354 -0.00087 0.00000 -0.00756 -0.00786 2.09568 A15 1.80230 0.00024 0.00000 -0.01988 -0.02093 1.78138 A16 2.10965 -0.00083 0.00000 0.00133 0.00150 2.11115 A17 1.61004 -0.00046 0.00000 0.00369 0.00448 1.61452 A18 2.08738 0.00095 0.00000 0.00422 0.00401 2.09138 A19 2.10520 -0.00149 0.00000 0.00666 0.00599 2.11119 A20 1.60759 0.00225 0.00000 -0.01668 -0.01704 1.59055 A21 2.02444 0.00017 0.00000 0.00809 0.00768 2.03212 A22 1.74432 -0.00145 0.00000 -0.01127 -0.01072 1.73360 A23 2.20566 -0.00110 0.00000 -0.00653 -0.00763 2.19803 A24 1.70348 0.00005 0.00000 -0.02132 -0.02158 1.68190 A25 1.42667 -0.00036 0.00000 -0.00968 -0.00889 1.41779 A26 1.97889 0.00183 0.00000 0.00857 0.00815 1.98705 A27 1.92573 -0.00052 0.00000 -0.00112 -0.00132 1.92441 A28 1.87552 -0.00063 0.00000 -0.01475 -0.01444 1.86108 A29 1.91842 -0.00073 0.00000 0.00947 0.00956 1.92797 A30 1.90839 -0.00041 0.00000 -0.01181 -0.01168 1.89671 A31 1.85202 0.00038 0.00000 0.00895 0.00891 1.86093 A32 1.98115 -0.00173 0.00000 -0.00115 -0.00209 1.97906 A33 1.92561 0.00002 0.00000 -0.00120 -0.00068 1.92493 A34 1.87200 0.00079 0.00000 0.00651 0.00656 1.87856 A35 1.91803 0.00113 0.00000 0.00372 0.00378 1.92181 A36 1.90650 0.00011 0.00000 -0.00127 -0.00075 1.90575 A37 1.85570 -0.00024 0.00000 -0.00701 -0.00716 1.84854 A38 1.75078 -0.00081 0.00000 -0.00854 -0.00830 1.74248 A39 1.87889 0.00003 0.00000 -0.00464 -0.00516 1.87373 A40 1.57213 0.00111 0.00000 0.05459 0.05490 1.62703 A41 1.86877 0.00009 0.00000 -0.01206 -0.01221 1.85656 A42 2.08907 0.00037 0.00000 -0.00805 -0.00882 2.08025 A43 2.19677 -0.00070 0.00000 -0.00467 -0.00512 2.19165 A44 1.90324 -0.00033 0.00000 0.00067 -0.00015 1.90309 A45 2.35202 0.00023 0.00000 -0.00077 -0.00068 2.35134 A46 2.02793 0.00010 0.00000 0.00008 0.00015 2.02808 A47 1.88308 0.00046 0.00000 0.00178 0.00023 1.88331 A48 1.90657 -0.00020 0.00000 -0.01097 -0.01122 1.89535 A49 2.02384 0.00019 0.00000 0.00128 0.00136 2.02520 A50 2.35277 0.00001 0.00000 0.00970 0.00977 2.36254 A51 1.87200 -0.00028 0.00000 -0.00060 -0.00083 1.87117 A52 1.72939 0.00121 0.00000 -0.02024 -0.01987 1.70952 A53 1.56610 -0.00056 0.00000 -0.08608 -0.08512 1.48098 A54 1.86303 -0.00002 0.00000 0.02173 0.02059 1.88362 A55 2.19923 0.00074 0.00000 0.01150 0.00891 2.20814 A56 2.11042 -0.00087 0.00000 0.02322 0.01945 2.12987 A57 1.09602 -0.00029 0.00000 -0.03790 -0.03804 1.05798 A58 1.36588 -0.00036 0.00000 0.07991 0.08059 1.44647 A59 1.10907 0.00016 0.00000 0.08369 0.08412 1.19319 D1 -0.60759 -0.00074 0.00000 0.02746 0.02769 -0.57990 D2 2.70660 -0.00052 0.00000 0.02676 0.02695 2.73355 D3 2.96486 -0.00070 0.00000 0.01167 0.01185 2.97671 D4 -0.00414 -0.00048 0.00000 0.01097 0.01111 0.00698 D5 1.20414 -0.00017 0.00000 0.02106 0.02158 1.22572 D6 -1.76485 0.00005 0.00000 0.02036 0.02085 -1.74401 D7 1.64869 -0.00070 0.00000 0.00941 0.00957 1.65826 D8 -1.32031 -0.00049 0.00000 0.00872 0.00883 -1.31147 D9 0.60588 -0.00106 0.00000 -0.07185 -0.07167 0.53421 D10 2.76737 -0.00082 0.00000 -0.06872 -0.06876 2.69862 D11 -1.50167 -0.00066 0.00000 -0.07404 -0.07396 -1.57563 D12 -2.94782 -0.00062 0.00000 -0.05406 -0.05392 -3.00174 D13 -0.78632 -0.00039 0.00000 -0.05093 -0.05101 -0.83733 D14 1.22782 -0.00023 0.00000 -0.05625 -0.05621 1.17161 D15 -1.13915 -0.00018 0.00000 -0.07186 -0.07188 -1.21104 D16 1.02234 0.00006 0.00000 -0.06874 -0.06897 0.95337 D17 3.03648 0.00022 0.00000 -0.07405 -0.07417 2.96231 D18 -1.24558 0.00015 0.00000 -0.08330 -0.08254 -1.32812 D19 0.91591 0.00038 0.00000 -0.08017 -0.07963 0.83628 D20 2.93005 0.00054 0.00000 -0.08549 -0.08483 2.84522 D21 -2.96737 0.00180 0.00000 0.03023 0.03011 -2.93725 D22 -1.01643 0.00157 0.00000 0.01194 0.01176 -1.00468 D23 1.21708 0.00127 0.00000 0.02784 0.02807 1.24515 D24 -0.85507 0.00018 0.00000 0.03277 0.03251 -0.82256 D25 1.09586 -0.00005 0.00000 0.01448 0.01415 1.11001 D26 -2.95381 -0.00035 0.00000 0.03038 0.03047 -2.92334 D27 1.20261 0.00027 0.00000 0.02360 0.02346 1.22606 D28 -3.12965 0.00004 0.00000 0.00531 0.00510 -3.12455 D29 -0.89613 -0.00026 0.00000 0.02121 0.02141 -0.87471 D30 -1.91467 0.00152 0.00000 0.02218 0.02255 -1.89212 D31 0.23136 -0.00039 0.00000 0.03322 0.03283 0.26419 D32 2.23936 -0.00019 0.00000 0.01810 0.01842 2.25778 D33 -0.00904 0.00019 0.00000 0.01170 0.01191 0.00286 D34 -2.98214 0.00002 0.00000 -0.00444 -0.00433 -2.98648 D35 -1.22448 -0.00070 0.00000 -0.01544 -0.01486 -1.23934 D36 2.96054 0.00012 0.00000 0.01331 0.01353 2.97406 D37 -0.01256 -0.00006 0.00000 -0.00283 -0.00271 -0.01528 D38 1.74510 -0.00077 0.00000 -0.01383 -0.01324 1.73186 D39 0.60492 0.00007 0.00000 -0.01266 -0.01304 0.59188 D40 -2.93462 -0.00094 0.00000 0.04373 0.04373 -2.89088 D41 -1.18729 0.00027 0.00000 0.00958 0.00886 -1.17843 D42 -2.70579 0.00025 0.00000 0.00264 0.00241 -2.70337 D43 0.03786 -0.00077 0.00000 0.05903 0.05919 0.09705 D44 1.78519 0.00044 0.00000 0.02489 0.02431 1.80950 D45 0.98713 0.00254 0.00000 -0.00872 -0.00771 0.97941 D46 3.11827 0.00154 0.00000 -0.01937 -0.01855 3.09973 D47 -0.55502 -0.00175 0.00000 -0.03206 -0.03197 -0.58699 D48 -2.71546 -0.00173 0.00000 -0.04995 -0.04965 -2.76511 D49 1.55593 -0.00156 0.00000 -0.05175 -0.05151 1.50442 D50 2.96668 -0.00040 0.00000 -0.08566 -0.08591 2.88076 D51 0.80624 -0.00038 0.00000 -0.10354 -0.10360 0.70265 D52 -1.20556 -0.00021 0.00000 -0.10535 -0.10546 -1.31102 D53 1.15878 0.00028 0.00000 -0.05738 -0.05745 1.10132 D54 -1.00166 0.00030 0.00000 -0.07526 -0.07514 -1.07679 D55 -3.01346 0.00047 0.00000 -0.07707 -0.07700 -3.09046 D56 1.23450 0.00063 0.00000 -0.07492 -0.07523 1.15928 D57 -0.92593 0.00066 0.00000 -0.09280 -0.09291 -1.01884 D58 -2.93773 0.00083 0.00000 -0.09461 -0.09477 -3.03251 D59 1.05856 0.00115 0.00000 0.00916 0.00982 1.06838 D60 2.99248 0.00151 0.00000 0.02464 0.02414 3.01662 D61 -1.17353 0.00064 0.00000 0.03053 0.03064 -1.14289 D62 -1.04537 -0.00013 0.00000 0.01024 0.01079 -1.03458 D63 0.88855 0.00024 0.00000 0.02571 0.02511 0.91366 D64 3.00572 -0.00064 0.00000 0.03160 0.03161 3.03733 D65 -3.10803 0.00004 0.00000 0.01031 0.01083 -3.09719 D66 -1.17411 0.00041 0.00000 0.02579 0.02516 -1.14895 D67 0.94307 -0.00047 0.00000 0.03168 0.03165 0.97472 D68 -0.16647 -0.00069 0.00000 0.03931 0.03929 -0.12718 D69 -2.19632 -0.00041 0.00000 0.03771 0.03773 -2.15859 D70 -0.02953 -0.00026 0.00000 0.05921 0.05962 0.03009 D71 -2.19515 0.00011 0.00000 0.05876 0.05913 -2.13601 D72 2.05848 -0.00031 0.00000 0.06583 0.06605 2.12453 D73 2.13489 -0.00018 0.00000 0.07125 0.07141 2.20631 D74 -0.03072 0.00019 0.00000 0.07079 0.07092 0.04020 D75 -2.06029 -0.00022 0.00000 0.07786 0.07785 -1.98244 D76 -2.12185 -0.00037 0.00000 0.08062 0.08079 -2.04106 D77 1.99572 0.00000 0.00000 0.08017 0.08030 2.07602 D78 -0.03385 -0.00042 0.00000 0.08724 0.08722 0.05338 D79 1.95470 -0.00038 0.00000 0.03705 0.03693 1.99164 D80 -1.18633 -0.00042 0.00000 0.07934 0.07909 -1.10724 D81 -0.00406 -0.00011 0.00000 0.04949 0.04964 0.04558 D82 3.13809 -0.00015 0.00000 0.09178 0.09180 -3.05330 D83 -2.65217 0.00054 0.00000 0.09427 0.09433 -2.55783 D84 0.48999 0.00049 0.00000 0.13656 0.13649 0.62648 D85 -0.03330 0.00213 0.00000 0.00357 0.00332 -0.02998 D86 -1.87350 0.00090 0.00000 0.01767 0.01763 -1.85587 D87 1.75897 0.00152 0.00000 -0.10559 -0.10542 1.65355 D88 1.83617 0.00127 0.00000 -0.01318 -0.01324 1.82293 D89 -0.00403 0.00004 0.00000 0.00092 0.00108 -0.00296 D90 -2.65474 0.00065 0.00000 -0.12234 -0.12198 -2.77672 D91 -1.83802 0.00098 0.00000 -0.06297 -0.06319 -1.90121 D92 2.60496 -0.00025 0.00000 -0.04887 -0.04887 2.55609 D93 -0.04575 0.00037 0.00000 -0.17213 -0.17193 -0.21768 D94 -1.77914 0.00025 0.00000 -0.02097 -0.02112 -1.80025 D95 1.95537 0.00069 0.00000 0.03534 0.03526 1.99063 D96 0.01088 0.00014 0.00000 -0.08137 -0.08182 -0.07094 D97 -3.13115 0.00017 0.00000 -0.11483 -0.11520 3.03683 D98 -0.01344 -0.00011 0.00000 0.08227 0.08222 0.06878 D99 3.12764 -0.00010 0.00000 0.09482 0.09497 -3.06058 D100 -1.93016 -0.00011 0.00000 -0.04892 -0.04837 -1.97853 D101 0.01089 0.00004 0.00000 -0.05110 -0.05127 -0.04038 D102 2.69186 0.00000 0.00000 0.06058 0.06148 2.75334 D103 1.21208 -0.00013 0.00000 -0.06482 -0.06466 1.14742 D104 -3.13006 0.00002 0.00000 -0.06700 -0.06756 3.08557 D105 -0.44909 -0.00003 0.00000 0.04468 0.04519 -0.40390 D106 -1.41301 -0.00179 0.00000 0.04718 0.04821 -1.36480 D107 -1.94262 0.00059 0.00000 0.06455 0.06403 -1.87859 D108 2.28269 -0.00140 0.00000 -0.09096 -0.09047 2.19222 D109 1.75308 0.00098 0.00000 -0.07359 -0.07465 1.67843 Item Value Threshold Converged? Maximum Force 0.014581 0.000450 NO RMS Force 0.001561 0.000300 NO Maximum Displacement 0.178627 0.001800 NO RMS Displacement 0.036700 0.001200 NO Predicted change in Energy=-8.467449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392058 1.341110 0.135594 2 6 0 -2.331035 0.666052 -0.653741 3 6 0 -2.331628 -0.734219 -0.627189 4 6 0 -1.413053 -1.373926 0.174683 5 6 0 -1.002057 -0.758523 1.466061 6 6 0 -0.967657 0.763448 1.439375 7 1 0 -1.249758 2.428755 0.031416 8 1 0 -2.938496 1.204559 -1.395336 9 1 0 -2.951318 -1.298722 -1.339272 10 1 0 -1.212470 -2.450639 0.058912 11 1 0 -0.008067 -1.168380 1.793629 12 1 0 -1.756657 -1.089072 2.235643 13 1 0 0.058684 1.131828 1.713456 14 1 0 -1.660959 1.163329 2.231505 15 6 0 0.274307 0.740935 -1.089356 16 6 0 1.403081 1.146774 -0.200985 17 8 0 2.092616 -0.006484 0.221799 18 6 0 1.402157 -1.132354 -0.277048 19 6 0 0.283758 -0.662565 -1.125175 20 1 0 -0.015919 1.394047 -1.911816 21 8 0 1.807764 2.209645 0.242556 22 8 0 1.826018 -2.221177 0.077086 23 1 0 -0.167739 -1.296066 -1.891493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400154 0.000000 3 C 2.402420 1.400522 0.000000 4 C 2.715399 2.385474 1.376955 0.000000 5 C 2.516089 2.879090 2.479929 1.488388 0.000000 6 C 1.487836 2.499884 2.893806 2.523132 1.522594 7 H 1.101849 2.178467 3.407140 3.808881 3.504041 8 H 2.180335 1.099528 2.171911 3.382384 3.973799 9 H 3.402240 2.171414 1.099883 2.159623 3.458515 10 H 3.796775 3.387156 2.160868 1.101339 2.210792 11 H 3.310899 3.840695 3.383459 2.153421 1.123966 12 H 3.232480 3.429127 2.941483 2.108735 1.127359 13 H 2.153625 3.395780 3.830710 3.288258 2.181697 14 H 2.120556 3.003486 3.496086 3.275613 2.171076 15 C 2.153482 2.642569 3.029946 2.986238 3.226087 16 C 2.822030 3.792057 4.203312 3.798114 3.491975 17 O 3.737164 4.559337 4.563366 3.763221 3.419174 18 C 3.754456 4.160875 3.771242 2.861438 2.993063 19 C 2.900450 2.970625 2.663337 2.252739 2.894310 20 H 2.467478 2.733586 3.397395 3.737264 4.125056 21 O 3.317327 4.507292 5.153383 4.818740 4.266390 22 O 4.800972 5.113833 4.471361 3.349469 3.473704 23 H 3.544395 3.172032 2.568375 2.413701 3.501173 6 7 8 9 10 6 C 0.000000 7 H 2.198903 0.000000 8 H 3.480571 2.527075 0.000000 9 H 3.988526 4.320668 2.503942 0.000000 10 H 3.506561 4.879614 4.295868 2.511061 0.000000 11 H 2.185925 4.193634 4.938396 4.300557 2.470631 12 H 2.165270 4.182184 4.454379 3.775074 2.624531 13 H 1.124366 2.494654 4.318907 4.928167 4.145771 14 H 1.126074 2.571143 3.845488 4.525171 4.240527 15 C 2.817350 2.535279 3.260471 3.824567 3.703400 16 C 2.908284 2.955510 4.503232 5.122201 4.455338 17 O 3.382389 4.139818 5.421608 5.435816 4.113881 18 C 3.486573 4.450764 5.054998 4.484278 2.947375 19 C 3.190058 3.639455 3.733907 3.303975 2.614951 20 H 3.540331 2.523714 2.973905 4.024349 4.482981 21 O 3.350645 3.072626 5.120534 6.120432 5.556419 22 O 4.309111 5.575334 6.050148 5.067538 3.047194 23 H 3.997017 4.329277 3.765155 2.837828 2.495712 11 12 13 14 15 11 H 0.000000 12 H 1.805335 0.000000 13 H 2.302572 2.915568 0.000000 14 H 2.891480 2.254437 1.796258 0.000000 15 C 3.469412 4.304574 2.838141 3.866755 0.000000 16 C 3.365971 4.573850 2.339382 3.912241 1.492662 17 O 2.869411 4.477105 2.767250 4.415508 2.363051 18 C 2.505541 4.036533 3.300537 4.576646 2.332618 19 C 2.976647 3.954781 3.365758 4.287554 1.403989 20 H 4.505155 5.137847 3.635508 4.463911 1.089599 21 O 4.136922 5.249669 2.526760 4.133127 2.506510 22 O 2.723742 4.333196 4.128416 5.315583 3.541540 23 H 3.690789 4.427274 4.352194 5.027668 2.233428 16 17 18 19 20 16 C 0.000000 17 O 1.408619 0.000000 18 C 2.280397 1.411795 0.000000 19 C 2.319638 2.348776 1.480148 0.000000 20 H 2.236436 3.310546 3.326577 2.222221 0.000000 21 O 1.220734 2.234457 3.406385 3.527446 2.938084 22 O 3.405774 2.235371 1.220904 2.500654 4.518663 23 H 3.360470 3.352346 2.257832 1.091978 2.694471 21 22 23 21 O 0.000000 22 O 4.433948 0.000000 23 H 4.554864 2.950628 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 -1.337973 1.372883 0.077031 2 6 0 -2.288374 0.693457 -0.694686 3 6 0 -2.317328 -0.705090 -0.626185 4 6 0 -1.413921 -1.338784 0.197400 5 6 0 -0.993881 -0.693277 1.471050 6 6 0 -0.928667 0.826206 1.398875 7 1 0 -1.173459 2.453826 -0.059243 8 1 0 -2.882931 1.221567 -1.454004 9 1 0 -2.946474 -1.278137 -1.322988 10 1 0 -1.234838 -2.422305 0.114583 11 1 0 -0.009216 -1.113029 1.813897 12 1 0 -1.756972 -0.985321 2.247800 13 1 0 0.104202 1.181925 1.665038 14 1 0 -1.615774 1.263559 2.176468 15 6 0 0.319055 0.702794 -1.124104 16 6 0 1.453522 1.112331 -0.244727 17 8 0 2.118529 -0.041352 0.214607 18 6 0 1.406743 -1.167573 -0.252458 19 6 0 0.300237 -0.701055 -1.117816 20 1 0 0.044190 1.336623 -1.966681 21 8 0 1.878461 2.179683 0.168041 22 8 0 1.807609 -2.253580 0.135487 23 1 0 -0.162004 -1.348068 -1.866230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177752 0.8822479 0.6774067 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5303769692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.003909 0.001516 0.013593 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.489573858650E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 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 -0.013099334 -0.002270676 -0.004993548 2 6 0.007594643 0.010076221 0.006716186 3 6 -0.006283511 0.001617051 -0.005845529 4 6 0.003084310 -0.004695328 0.008277264 5 6 0.000751615 -0.000749253 0.000541680 6 6 0.000649322 -0.001905874 0.000407895 7 1 -0.000124644 0.000199013 -0.000876009 8 1 0.000467165 0.000245150 0.000461852 9 1 0.000609478 0.000209903 -0.001337820 10 1 -0.000158954 -0.000615210 0.001035742 11 1 0.000112943 0.000761096 -0.000505493 12 1 0.000825590 -0.000521091 0.000283971 13 1 -0.000541427 -0.000143355 0.000960732 14 1 -0.000443844 -0.000176715 -0.000328431 15 6 0.010108828 -0.007244594 -0.003759595 16 6 0.000544026 0.000860493 0.002140276 17 8 -0.000581666 0.000330501 0.002525149 18 6 0.001060898 -0.000164626 0.001791949 19 6 -0.003590148 0.001134260 -0.003775360 20 1 -0.005550914 0.002471948 0.000409392 21 8 0.001639769 -0.000191825 -0.002338348 22 8 0.000379195 0.000780565 -0.001229610 23 1 0.002546660 -0.000007651 -0.000562344 ------------------------------------------------------------------- Cartesian Forces: Max 0.013099334 RMS 0.003540290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010665611 RMS 0.001300162 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 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 --- -0.05107 0.00138 0.00241 0.00644 0.00805 Eigenvalues --- 0.00879 0.01144 0.01198 0.01340 0.01688 Eigenvalues --- 0.01720 0.02081 0.02201 0.02846 0.02898 Eigenvalues --- 0.03041 0.03226 0.03295 0.03344 0.03381 Eigenvalues --- 0.03455 0.03755 0.04343 0.04484 0.04869 Eigenvalues --- 0.05520 0.06123 0.06507 0.06969 0.07122 Eigenvalues --- 0.07285 0.08403 0.09892 0.10206 0.10465 Eigenvalues --- 0.11902 0.13882 0.14871 0.16878 0.23159 Eigenvalues --- 0.25097 0.25773 0.28600 0.30343 0.32006 Eigenvalues --- 0.32080 0.33385 0.33755 0.34561 0.34747 Eigenvalues --- 0.35348 0.36371 0.37274 0.37451 0.38029 Eigenvalues --- 0.40790 0.40901 0.42841 0.49986 0.57760 Eigenvalues --- 0.67459 1.18449 1.192781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R14 R5 D92 1 0.44620 0.44149 0.24826 0.21334 0.17162 D90 D108 D83 D84 D39 1 -0.13975 -0.13766 -0.13651 -0.13449 -0.13040 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05812 -0.12741 0.00590 -0.05107 2 R2 0.02427 -0.01009 -0.00013 0.00138 3 R3 0.00649 -0.00936 0.00128 0.00241 4 R4 -0.24094 0.44620 0.00224 0.00644 5 R5 0.05662 0.21334 -0.00280 0.00805 6 R6 -0.02798 0.06755 0.00046 0.00879 7 R7 -0.00258 0.00395 0.00122 0.01144 8 R8 0.04029 -0.06674 -0.00200 0.01198 9 R9 -0.00265 0.00234 -0.00026 0.01340 10 R10 0.25004 0.06949 0.00065 0.01688 11 R11 0.01398 -0.01630 -0.00009 0.01720 12 R12 0.00661 -0.00218 -0.00029 0.02081 13 R13 -0.26319 0.44149 -0.00007 0.02201 14 R14 0.09815 0.24826 0.00067 0.02846 15 R15 0.00002 0.00688 0.00039 0.02898 16 R16 -0.00157 0.00007 -0.00040 0.03041 17 R17 -0.00287 0.00183 0.00066 0.03226 18 R18 -0.00165 -0.00007 0.00009 0.03295 19 R19 -0.00260 0.00315 0.00007 0.03344 20 R20 0.00517 -0.00475 -0.00007 0.03381 21 R21 0.05941 -0.11490 0.00003 0.03455 22 R22 0.01701 -0.02065 -0.00001 0.03755 23 R23 0.00104 0.00557 0.00134 0.04343 24 R24 0.00045 -0.00092 -0.00029 0.04484 25 R25 -0.00022 0.00531 -0.00023 0.04869 26 R26 0.00648 -0.00353 0.00045 0.05520 27 R27 0.00041 -0.00081 -0.00035 0.06123 28 R28 0.01549 -0.01147 0.00059 0.06507 29 A1 -0.04665 0.02372 0.00032 0.06969 30 A2 -0.01196 0.01918 -0.00010 0.07122 31 A3 0.06774 -0.04827 0.00035 0.07285 32 A4 0.06007 -0.03840 0.00214 0.08403 33 A5 -0.00141 0.01246 0.00109 0.09892 34 A6 0.05506 -0.04659 0.00125 0.10206 35 A7 0.05235 -0.06995 0.00057 0.10465 36 A8 0.02647 -0.04338 -0.00115 0.11902 37 A9 0.03277 -0.02172 -0.00065 0.13882 38 A10 -0.02597 0.02549 0.00124 0.14871 39 A11 -0.00173 0.01007 -0.00096 0.16878 40 A12 0.03083 -0.03498 -0.00002 0.23159 41 A13 -0.00851 0.01943 -0.00058 0.25097 42 A14 0.03462 -0.01477 -0.00042 0.25773 43 A15 -0.01816 -0.01043 -0.00103 0.28600 44 A16 -0.02390 -0.00082 0.00050 0.30343 45 A17 0.06445 -0.03770 0.00010 0.32006 46 A18 -0.04175 0.02024 -0.00023 0.32080 47 A19 -0.01259 0.02609 0.00188 0.33385 48 A20 0.07264 -0.06193 -0.00076 0.33755 49 A21 0.00199 0.00205 -0.00094 0.34561 50 A22 0.06389 -0.04008 0.00343 0.34747 51 A23 0.06602 -0.07291 0.00164 0.35348 52 A24 0.02033 -0.04265 0.00286 0.36371 53 A25 0.02089 -0.01141 -0.00037 0.37274 54 A26 -0.02076 0.01124 0.00042 0.37451 55 A27 0.00320 -0.00134 -0.00143 0.38029 56 A28 0.00570 -0.01247 0.00519 0.40790 57 A29 0.00345 0.01096 -0.00102 0.40901 58 A30 0.00663 -0.01729 -0.01303 0.42841 59 A31 0.00347 0.00749 -0.00412 0.49986 60 A32 -0.00885 0.02083 0.00024 0.57760 61 A33 -0.00324 0.00017 0.00348 0.67459 62 A34 0.00355 -0.01727 0.00028 1.18449 63 A35 0.00068 0.00467 -0.00095 1.19278 64 A36 0.00248 -0.01715 0.000001000.00000 65 A37 0.00660 0.00704 0.000001000.00000 66 A38 -0.00774 -0.03932 0.000001000.00000 67 A39 0.00887 -0.00966 0.000001000.00000 68 A40 0.14744 -0.09867 0.000001000.00000 69 A41 -0.00925 0.01503 0.000001000.00000 70 A42 -0.00469 0.03255 0.000001000.00000 71 A43 -0.07903 0.04163 0.000001000.00000 72 A44 0.00483 -0.01240 0.000001000.00000 73 A45 -0.00347 0.00665 0.000001000.00000 74 A46 -0.00108 0.00568 0.000001000.00000 75 A47 0.00964 -0.01222 0.000001000.00000 76 A48 0.00360 -0.01855 0.000001000.00000 77 A49 0.00019 0.00703 0.000001000.00000 78 A50 -0.00368 0.01145 0.000001000.00000 79 A51 -0.00131 -0.00786 0.000001000.00000 80 A52 -0.01121 -0.05207 0.000001000.00000 81 A53 0.17068 -0.07384 0.000001000.00000 82 A54 -0.00827 0.02489 0.000001000.00000 83 A55 -0.06733 0.00725 0.000001000.00000 84 A56 0.01143 0.01910 0.000001000.00000 85 A57 -0.14146 0.12334 0.000001000.00000 86 A58 -0.14021 0.07388 0.000001000.00000 87 A59 -0.17137 0.10747 0.000001000.00000 88 D1 -0.14191 0.10326 0.000001000.00000 89 D2 -0.16551 0.10284 0.000001000.00000 90 D3 0.02470 -0.05295 0.000001000.00000 91 D4 0.00109 -0.05337 0.000001000.00000 92 D5 -0.04586 0.02429 0.000001000.00000 93 D6 -0.06947 0.02386 0.000001000.00000 94 D7 -0.05504 0.00169 0.000001000.00000 95 D8 -0.07865 0.00127 0.000001000.00000 96 D9 0.14241 -0.11028 0.000001000.00000 97 D10 0.13427 -0.08864 0.000001000.00000 98 D11 0.14239 -0.08981 0.000001000.00000 99 D12 -0.01762 0.03952 0.000001000.00000 100 D13 -0.02576 0.06116 0.000001000.00000 101 D14 -0.01764 0.05999 0.000001000.00000 102 D15 0.04116 -0.03101 0.000001000.00000 103 D16 0.03302 -0.00937 0.000001000.00000 104 D17 0.04114 -0.01054 0.000001000.00000 105 D18 0.05411 -0.01870 0.000001000.00000 106 D19 0.04597 0.00295 0.000001000.00000 107 D20 0.05409 0.00177 0.000001000.00000 108 D21 0.02044 -0.00183 0.000001000.00000 109 D22 0.00995 -0.00409 0.000001000.00000 110 D23 -0.00793 -0.00568 0.000001000.00000 111 D24 -0.00153 0.00271 0.000001000.00000 112 D25 -0.01202 0.00045 0.000001000.00000 113 D26 -0.02991 -0.00113 0.000001000.00000 114 D27 0.01630 -0.00606 0.000001000.00000 115 D28 0.00580 -0.00832 0.000001000.00000 116 D29 -0.01208 -0.00990 0.000001000.00000 117 D30 -0.03618 0.01318 0.000001000.00000 118 D31 -0.02905 -0.01256 0.000001000.00000 119 D32 -0.00139 -0.02117 0.000001000.00000 120 D33 -0.00422 0.02093 0.000001000.00000 121 D34 -0.01817 -0.00716 0.000001000.00000 122 D35 0.05882 -0.06364 0.000001000.00000 123 D36 0.01592 0.02588 0.000001000.00000 124 D37 0.00197 -0.00220 0.000001000.00000 125 D38 0.07896 -0.05868 0.000001000.00000 126 D39 0.14877 -0.13040 0.000001000.00000 127 D40 -0.02918 0.03475 0.000001000.00000 128 D41 0.03752 -0.05015 0.000001000.00000 129 D42 0.16818 -0.10330 0.000001000.00000 130 D43 -0.00978 0.06185 0.000001000.00000 131 D44 0.05692 -0.02305 0.000001000.00000 132 D45 0.10867 -0.03704 0.000001000.00000 133 D46 0.15920 -0.06475 0.000001000.00000 134 D47 -0.13580 0.11713 0.000001000.00000 135 D48 -0.12722 0.09511 0.000001000.00000 136 D49 -0.13607 0.09382 0.000001000.00000 137 D50 0.03662 -0.04514 0.000001000.00000 138 D51 0.04520 -0.06716 0.000001000.00000 139 D52 0.03635 -0.06846 0.000001000.00000 140 D53 -0.02198 0.02510 0.000001000.00000 141 D54 -0.01340 0.00308 0.000001000.00000 142 D55 -0.02225 0.00178 0.000001000.00000 143 D56 -0.03426 0.01361 0.000001000.00000 144 D57 -0.02568 -0.00841 0.000001000.00000 145 D58 -0.03453 -0.00970 0.000001000.00000 146 D59 -0.00958 -0.00531 0.000001000.00000 147 D60 -0.02324 -0.00075 0.000001000.00000 148 D61 0.00704 0.01155 0.000001000.00000 149 D62 0.01069 -0.00865 0.000001000.00000 150 D63 -0.00297 -0.00409 0.000001000.00000 151 D64 0.02731 0.00821 0.000001000.00000 152 D65 -0.01008 0.00833 0.000001000.00000 153 D66 -0.02375 0.01289 0.000001000.00000 154 D67 0.00653 0.02519 0.000001000.00000 155 D68 0.02859 0.01595 0.000001000.00000 156 D69 -0.00159 0.03543 0.000001000.00000 157 D70 -0.00681 0.00797 0.000001000.00000 158 D71 0.00344 -0.01116 0.000001000.00000 159 D72 -0.00633 -0.01241 0.000001000.00000 160 D73 -0.01558 0.02345 0.000001000.00000 161 D74 -0.00533 0.00432 0.000001000.00000 162 D75 -0.01510 0.00308 0.000001000.00000 163 D76 -0.00554 0.02854 0.000001000.00000 164 D77 0.00470 0.00941 0.000001000.00000 165 D78 -0.00506 0.00817 0.000001000.00000 166 D79 -0.00255 -0.00578 0.000001000.00000 167 D80 -0.01115 -0.00376 0.000001000.00000 168 D81 -0.00642 0.01527 0.000001000.00000 169 D82 -0.01501 0.01729 0.000001000.00000 170 D83 0.16502 -0.13651 0.000001000.00000 171 D84 0.15643 -0.13449 0.000001000.00000 172 D85 -0.00495 0.00163 0.000001000.00000 173 D86 0.01156 0.05345 0.000001000.00000 174 D87 0.19024 -0.09804 0.000001000.00000 175 D88 -0.01390 -0.04008 0.000001000.00000 176 D89 0.00261 0.01174 0.000001000.00000 177 D90 0.18130 -0.13975 0.000001000.00000 178 D91 -0.16759 0.11979 0.000001000.00000 179 D92 -0.15108 0.17162 0.000001000.00000 180 D93 0.02760 0.02012 0.000001000.00000 181 D94 -0.07666 0.09741 0.000001000.00000 182 D95 0.10050 -0.07634 0.000001000.00000 183 D96 0.00699 -0.03621 0.000001000.00000 184 D97 0.01370 -0.03768 0.000001000.00000 185 D98 -0.00544 0.04314 0.000001000.00000 186 D99 -0.01258 0.04826 0.000001000.00000 187 D100 0.01018 -0.01235 0.000001000.00000 188 D101 0.00200 -0.03491 0.000001000.00000 189 D102 -0.18681 0.10526 0.000001000.00000 190 D103 0.01937 -0.01902 0.000001000.00000 191 D104 0.01119 -0.04157 0.000001000.00000 192 D105 -0.17762 0.09859 0.000001000.00000 193 D106 -0.12966 0.03402 0.000001000.00000 194 D107 -0.11659 0.06407 0.000001000.00000 195 D108 0.07920 -0.13766 0.000001000.00000 196 D109 0.09227 -0.10762 0.000001000.00000 RFO step: Lambda0=6.734994006D-04 Lambda=-2.81243750D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02508200 RMS(Int)= 0.00072894 Iteration 2 RMS(Cart)= 0.00078333 RMS(Int)= 0.00028819 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00028819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64591 -0.01067 0.00000 -0.00975 -0.00994 2.63597 R2 2.81160 0.00317 0.00000 0.00392 0.00385 2.81545 R3 2.08219 0.00026 0.00000 0.00082 0.00082 2.08302 R4 4.06949 0.00396 0.00000 0.01110 0.01137 4.08086 R5 4.66286 0.00095 0.00000 -0.06882 -0.06908 4.59378 R6 2.64660 0.00362 0.00000 -0.00567 -0.00565 2.64095 R7 2.07781 -0.00045 0.00000 0.00002 0.00002 2.07782 R8 2.60207 0.00758 0.00000 0.03090 0.03073 2.63279 R9 2.07848 0.00042 0.00000 -0.00081 -0.00081 2.07766 R10 4.85353 0.00103 0.00000 0.07211 0.07226 4.92578 R11 2.81265 -0.00064 0.00000 0.00158 0.00168 2.81433 R12 2.08123 0.00046 0.00000 0.00150 0.00150 2.08272 R13 4.25706 0.00135 0.00000 -0.11744 -0.11748 4.13958 R14 4.56123 0.00154 0.00000 0.01046 0.01015 4.57139 R15 2.87729 0.00032 0.00000 -0.00161 -0.00157 2.87571 R16 2.12399 -0.00032 0.00000 -0.00021 -0.00021 2.12378 R17 2.13040 -0.00021 0.00000 -0.00161 -0.00161 2.12879 R18 2.12474 -0.00031 0.00000 -0.00090 -0.00090 2.12385 R19 2.12797 -0.00002 0.00000 0.00006 0.00006 2.12803 R20 2.82072 0.00229 0.00000 -0.00496 -0.00496 2.81576 R21 2.65316 -0.00152 0.00000 0.01057 0.01080 2.66396 R22 2.05904 0.00257 0.00000 0.00646 0.00668 2.06572 R23 2.66190 -0.00035 0.00000 0.00161 0.00132 2.66323 R24 2.30685 -0.00047 0.00000 -0.00038 -0.00038 2.30648 R25 2.66791 0.00019 0.00000 -0.00223 -0.00242 2.66549 R26 2.79707 0.00193 0.00000 0.01130 0.01147 2.80854 R27 2.30717 -0.00092 0.00000 -0.00066 -0.00066 2.30651 R28 2.06354 -0.00123 0.00000 -0.00067 -0.00005 2.06349 A1 2.09222 0.00108 0.00000 -0.00230 -0.00233 2.08989 A2 2.10508 -0.00132 0.00000 -0.00498 -0.00486 2.10022 A3 1.63473 0.00021 0.00000 -0.00858 -0.00864 1.62608 A4 1.48728 -0.00042 0.00000 -0.02135 -0.02140 1.46588 A5 2.01447 0.00039 0.00000 0.00702 0.00692 2.02140 A6 1.74114 -0.00101 0.00000 -0.00073 -0.00047 1.74067 A7 2.18506 -0.00045 0.00000 0.01236 0.01220 2.19726 A8 1.69249 0.00037 0.00000 0.00999 0.00975 1.70224 A9 1.39829 -0.00009 0.00000 0.00971 0.00977 1.40805 A10 2.06195 0.00129 0.00000 0.00192 0.00180 2.06375 A11 2.11134 -0.00125 0.00000 -0.00445 -0.00443 2.10691 A12 2.09697 -0.00004 0.00000 0.00269 0.00279 2.09976 A13 2.06605 -0.00148 0.00000 -0.00608 -0.00591 2.06014 A14 2.09568 0.00095 0.00000 0.00554 0.00541 2.10108 A15 1.78138 0.00007 0.00000 0.02384 0.02331 1.80468 A16 2.11115 0.00050 0.00000 -0.00111 -0.00122 2.10993 A17 1.61452 -0.00022 0.00000 -0.01310 -0.01266 1.60187 A18 2.09138 -0.00050 0.00000 -0.00286 -0.00306 2.08832 A19 2.11119 0.00092 0.00000 -0.00311 -0.00351 2.10768 A20 1.59055 -0.00178 0.00000 0.01415 0.01392 1.60447 A21 2.03212 -0.00023 0.00000 -0.00749 -0.00780 2.02432 A22 1.73360 0.00131 0.00000 0.01164 0.01200 1.74560 A23 2.19803 0.00088 0.00000 0.01170 0.01119 2.20922 A24 1.68190 -0.00002 0.00000 0.01495 0.01487 1.69677 A25 1.41779 0.00036 0.00000 0.00497 0.00538 1.42317 A26 1.98705 -0.00132 0.00000 -0.00338 -0.00335 1.98370 A27 1.92441 0.00045 0.00000 -0.00048 -0.00058 1.92384 A28 1.86108 0.00054 0.00000 0.00795 0.00799 1.86906 A29 1.92797 0.00042 0.00000 -0.00512 -0.00516 1.92281 A30 1.89671 0.00027 0.00000 0.00537 0.00538 1.90209 A31 1.86093 -0.00029 0.00000 -0.00380 -0.00378 1.85715 A32 1.97906 0.00144 0.00000 0.00130 0.00117 1.98022 A33 1.92493 0.00028 0.00000 0.00083 0.00094 1.92587 A34 1.87856 -0.00082 0.00000 -0.00363 -0.00365 1.87491 A35 1.92181 -0.00115 0.00000 -0.00226 -0.00229 1.91952 A36 1.90575 0.00003 0.00000 0.00039 0.00050 1.90626 A37 1.84854 0.00015 0.00000 0.00350 0.00348 1.85202 A38 1.74248 0.00131 0.00000 0.00826 0.00843 1.75091 A39 1.87373 0.00006 0.00000 0.00111 0.00079 1.87452 A40 1.62703 -0.00215 0.00000 -0.04568 -0.04542 1.58160 A41 1.85656 -0.00015 0.00000 0.00744 0.00738 1.86394 A42 2.08025 -0.00021 0.00000 0.01163 0.01126 2.09151 A43 2.19165 0.00097 0.00000 0.00515 0.00453 2.19619 A44 1.90309 0.00056 0.00000 0.00131 0.00071 1.90379 A45 2.35134 -0.00009 0.00000 0.00133 0.00138 2.35271 A46 2.02808 -0.00046 0.00000 -0.00145 -0.00141 2.02667 A47 1.88331 -0.00076 0.00000 0.00147 0.00055 1.88386 A48 1.89535 0.00063 0.00000 0.00660 0.00639 1.90175 A49 2.02520 -0.00029 0.00000 0.00048 0.00055 2.02575 A50 2.36254 -0.00034 0.00000 -0.00693 -0.00686 2.35569 A51 1.87117 0.00031 0.00000 0.00400 0.00394 1.87511 A52 1.70952 -0.00043 0.00000 0.01745 0.01771 1.72723 A53 1.48098 0.00042 0.00000 0.06024 0.06075 1.54173 A54 1.88362 -0.00024 0.00000 -0.01151 -0.01220 1.87143 A55 2.20814 -0.00026 0.00000 -0.00723 -0.00887 2.19926 A56 2.12987 0.00039 0.00000 -0.01356 -0.01566 2.11421 A57 1.05798 0.00158 0.00000 0.03562 0.03563 1.09361 A58 1.44647 0.00035 0.00000 -0.06005 -0.05969 1.38677 A59 1.19319 0.00004 0.00000 -0.06166 -0.06144 1.13175 D1 -0.57990 0.00056 0.00000 -0.01670 -0.01671 -0.59662 D2 2.73355 0.00055 0.00000 -0.01807 -0.01805 2.71550 D3 2.97671 0.00006 0.00000 -0.01761 -0.01759 2.95912 D4 0.00698 0.00004 0.00000 -0.01898 -0.01893 -0.01195 D5 1.22572 -0.00028 0.00000 -0.02322 -0.02293 1.20279 D6 -1.74401 -0.00029 0.00000 -0.02459 -0.02427 -1.76828 D7 1.65826 0.00011 0.00000 -0.01682 -0.01687 1.64140 D8 -1.31147 0.00010 0.00000 -0.01818 -0.01820 -1.32967 D9 0.53421 0.00056 0.00000 0.02733 0.02736 0.56157 D10 2.69862 0.00032 0.00000 0.02596 0.02593 2.72455 D11 -1.57563 0.00019 0.00000 0.02854 0.02852 -1.54711 D12 -3.00174 0.00064 0.00000 0.02558 0.02561 -2.97613 D13 -0.83733 0.00039 0.00000 0.02421 0.02418 -0.81315 D14 1.17161 0.00026 0.00000 0.02679 0.02677 1.19838 D15 -1.21104 0.00064 0.00000 0.03859 0.03852 -1.17252 D16 0.95337 0.00040 0.00000 0.03722 0.03709 0.99045 D17 2.96231 0.00027 0.00000 0.03980 0.03968 3.00198 D18 -1.32812 0.00056 0.00000 0.05073 0.05109 -1.27703 D19 0.83628 0.00032 0.00000 0.04937 0.04966 0.88595 D20 2.84522 0.00019 0.00000 0.05194 0.05226 2.89748 D21 -2.93725 -0.00154 0.00000 -0.02216 -0.02217 -2.95942 D22 -1.00468 -0.00115 0.00000 -0.01041 -0.01045 -1.01513 D23 1.24515 -0.00103 0.00000 -0.02482 -0.02467 1.22049 D24 -0.82256 -0.00055 0.00000 -0.02672 -0.02669 -0.84925 D25 1.11001 -0.00017 0.00000 -0.01496 -0.01498 1.09504 D26 -2.92334 -0.00005 0.00000 -0.02937 -0.02919 -2.95253 D27 1.22606 -0.00028 0.00000 -0.01702 -0.01705 1.20901 D28 -3.12455 0.00010 0.00000 -0.00527 -0.00534 -3.12988 D29 -0.87471 0.00022 0.00000 -0.01968 -0.01955 -0.89427 D30 -1.89212 -0.00098 0.00000 -0.01815 -0.01789 -1.91001 D31 0.26419 -0.00010 0.00000 -0.03343 -0.03349 0.23069 D32 2.25778 0.00026 0.00000 -0.01649 -0.01627 2.24151 D33 0.00286 0.00010 0.00000 0.00053 0.00056 0.00343 D34 -2.98648 0.00032 0.00000 0.01275 0.01282 -2.97365 D35 -1.23934 0.00040 0.00000 0.01375 0.01412 -1.22522 D36 2.97406 -0.00001 0.00000 0.00116 0.00116 2.97522 D37 -0.01528 0.00020 0.00000 0.01338 0.01342 -0.00186 D38 1.73186 0.00029 0.00000 0.01438 0.01471 1.74657 D39 0.59188 -0.00037 0.00000 0.00610 0.00604 0.59791 D40 -2.89088 0.00023 0.00000 -0.04115 -0.04112 -2.93200 D41 -1.17843 -0.00077 0.00000 -0.01535 -0.01565 -1.19409 D42 -2.70337 -0.00055 0.00000 -0.00563 -0.00569 -2.70906 D43 0.09705 0.00005 0.00000 -0.05289 -0.05285 0.04420 D44 1.80950 -0.00095 0.00000 -0.02709 -0.02738 1.78212 D45 0.97941 -0.00230 0.00000 0.00311 0.00355 0.98297 D46 3.09973 -0.00136 0.00000 0.00957 0.00980 3.10953 D47 -0.58699 0.00140 0.00000 0.00525 0.00528 -0.58171 D48 -2.76511 0.00149 0.00000 0.01499 0.01509 -2.75001 D49 1.50442 0.00131 0.00000 0.01534 0.01545 1.51986 D50 2.88076 0.00060 0.00000 0.04964 0.04949 2.93025 D51 0.70265 0.00069 0.00000 0.05938 0.05930 0.76195 D52 -1.31102 0.00051 0.00000 0.05973 0.05965 -1.25136 D53 1.10132 -0.00003 0.00000 0.02817 0.02810 1.12942 D54 -1.07679 0.00006 0.00000 0.03791 0.03791 -1.03889 D55 -3.09046 -0.00012 0.00000 0.03826 0.03826 -3.05219 D56 1.15928 -0.00025 0.00000 0.04167 0.04159 1.20086 D57 -1.01884 -0.00016 0.00000 0.05141 0.05140 -0.96745 D58 -3.03251 -0.00034 0.00000 0.05176 0.05175 -2.98076 D59 1.06838 -0.00045 0.00000 -0.00973 -0.00946 1.05892 D60 3.01662 -0.00079 0.00000 -0.01432 -0.01461 3.00201 D61 -1.14289 -0.00034 0.00000 -0.02182 -0.02170 -1.16460 D62 -1.03458 0.00027 0.00000 -0.01107 -0.01088 -1.04546 D63 0.91366 -0.00007 0.00000 -0.01566 -0.01603 0.89763 D64 3.03733 0.00038 0.00000 -0.02316 -0.02312 3.01421 D65 -3.09719 0.00023 0.00000 -0.00949 -0.00931 -3.10650 D66 -1.14895 -0.00011 0.00000 -0.01408 -0.01445 -1.16340 D67 0.97472 0.00034 0.00000 -0.02158 -0.02154 0.95318 D68 -0.12718 0.00041 0.00000 -0.02914 -0.02924 -0.15642 D69 -2.15859 0.00026 0.00000 -0.02562 -0.02561 -2.18420 D70 0.03009 0.00018 0.00000 -0.01735 -0.01723 0.01286 D71 -2.13601 -0.00036 0.00000 -0.01766 -0.01755 -2.15357 D72 2.12453 0.00009 0.00000 -0.02083 -0.02075 2.10378 D73 2.20631 0.00010 0.00000 -0.02462 -0.02458 2.18173 D74 0.04020 -0.00044 0.00000 -0.02494 -0.02490 0.01530 D75 -1.98244 0.00002 0.00000 -0.02811 -0.02810 -2.01054 D76 -2.04106 0.00014 0.00000 -0.02895 -0.02892 -2.06998 D77 2.07602 -0.00040 0.00000 -0.02926 -0.02925 2.04677 D78 0.05338 0.00006 0.00000 -0.03243 -0.03244 0.02094 D79 1.99164 -0.00008 0.00000 -0.03584 -0.03597 1.95567 D80 -1.10724 -0.00049 0.00000 -0.07304 -0.07320 -1.18044 D81 0.04558 -0.00061 0.00000 -0.04246 -0.04241 0.00317 D82 -3.05330 -0.00102 0.00000 -0.07966 -0.07964 -3.13294 D83 -2.55783 -0.00189 0.00000 -0.08154 -0.08153 -2.63936 D84 0.62648 -0.00230 0.00000 -0.11874 -0.11876 0.50772 D85 -0.02998 -0.00158 0.00000 0.00673 0.00665 -0.02333 D86 -1.85587 -0.00113 0.00000 -0.00993 -0.00993 -1.86580 D87 1.65355 -0.00089 0.00000 0.08564 0.08568 1.73923 D88 1.82293 -0.00014 0.00000 0.01947 0.01950 1.84242 D89 -0.00296 0.00031 0.00000 0.00282 0.00292 -0.00004 D90 -2.77672 0.00054 0.00000 0.09839 0.09852 -2.67820 D91 -1.90121 0.00074 0.00000 0.06445 0.06443 -1.83679 D92 2.55609 0.00119 0.00000 0.04780 0.04785 2.60394 D93 -0.21768 0.00142 0.00000 0.14337 0.14345 -0.07423 D94 -1.80025 -0.00022 0.00000 0.01502 0.01510 -1.78516 D95 1.99063 -0.00129 0.00000 -0.03353 -0.03358 1.95705 D96 -0.07094 0.00071 0.00000 0.06599 0.06582 -0.00511 D97 3.03683 0.00104 0.00000 0.09551 0.09531 3.13214 D98 0.06878 -0.00050 0.00000 -0.06373 -0.06370 0.00508 D99 -3.06058 -0.00088 0.00000 -0.07367 -0.07360 -3.13418 D100 -1.97853 -0.00001 0.00000 0.02921 0.02941 -1.94912 D101 -0.04038 0.00009 0.00000 0.03738 0.03728 -0.00310 D102 2.75334 -0.00028 0.00000 -0.05141 -0.05101 2.70233 D103 1.14742 0.00047 0.00000 0.04204 0.04209 1.18951 D104 3.08557 0.00058 0.00000 0.05021 0.04996 3.13553 D105 -0.40390 0.00020 0.00000 -0.03858 -0.03833 -0.44222 D106 -1.36480 0.00094 0.00000 -0.04106 -0.04034 -1.40514 D107 -1.87859 -0.00067 0.00000 -0.04907 -0.04917 -1.92776 D108 2.19222 0.00134 0.00000 0.06623 0.06647 2.25869 D109 1.67843 -0.00026 0.00000 0.05822 0.05765 1.73608 Item Value Threshold Converged? Maximum Force 0.010666 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.172124 0.001800 NO RMS Displacement 0.025100 0.001200 NO Predicted change in Energy=-1.373196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397912 1.349791 0.144474 2 6 0 -2.332582 0.683974 -0.648501 3 6 0 -2.329233 -0.713542 -0.642387 4 6 0 -1.393472 -1.362676 0.160122 5 6 0 -0.992649 -0.758176 1.460842 6 6 0 -0.985297 0.763533 1.450527 7 1 0 -1.252384 2.437329 0.039053 8 1 0 -2.942871 1.234188 -1.379112 9 1 0 -2.937692 -1.274257 -1.366383 10 1 0 -1.215554 -2.445313 0.055559 11 1 0 0.012650 -1.148392 1.777309 12 1 0 -1.730384 -1.115805 2.233414 13 1 0 0.029664 1.144680 1.746693 14 1 0 -1.701893 1.143022 2.231931 15 6 0 0.266387 0.721533 -1.079795 16 6 0 1.406097 1.138715 -0.215371 17 8 0 2.067922 -0.010788 0.260876 18 6 0 1.399664 -1.141337 -0.253756 19 6 0 0.265804 -0.688014 -1.100925 20 1 0 -0.068448 1.373834 -1.890554 21 8 0 1.859857 2.210738 0.151472 22 8 0 1.850016 -2.226789 0.075987 23 1 0 -0.128175 -1.317890 -1.901172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394895 0.000000 3 C 2.396634 1.397533 0.000000 4 C 2.712516 2.392609 1.393214 0.000000 5 C 2.518052 2.885228 2.492393 1.489278 0.000000 6 C 1.489874 2.495482 2.892786 2.520420 1.521762 7 H 1.102284 2.171132 3.398817 3.804550 3.507164 8 H 2.172919 1.099537 2.170937 3.393167 3.979726 9 H 3.396946 2.171677 1.099451 2.173166 3.470264 10 H 3.800523 3.396452 2.174038 1.102130 2.207020 11 H 3.301023 3.839561 3.395356 2.153692 1.123853 12 H 3.248596 3.450693 2.964906 2.114945 1.126508 13 H 2.155725 3.395499 3.837329 3.290800 2.178921 14 H 2.119584 2.984189 3.478806 3.265890 2.170750 15 C 2.159498 2.634780 2.998001 2.938785 3.198366 16 C 2.834873 3.791057 4.191168 3.773001 3.487387 17 O 3.725148 4.546878 4.543647 3.717392 3.371291 18 C 3.767059 4.173397 3.773423 2.832296 2.968134 19 C 2.910605 2.972987 2.635361 2.190573 2.855044 20 H 2.430924 2.672996 3.320574 3.667350 4.078170 21 O 3.369620 4.532937 5.170117 4.832548 4.320381 22 O 4.831733 5.146994 4.502455 3.357675 3.486458 23 H 3.593525 3.230488 2.606613 2.419074 3.516210 6 7 8 9 10 6 C 0.000000 7 H 2.205717 0.000000 8 H 3.472819 2.513262 0.000000 9 H 3.987408 4.311773 2.508483 0.000000 10 H 3.506515 4.882809 4.310526 2.521716 0.000000 11 H 2.181316 4.180818 4.937083 4.313138 2.480909 12 H 2.167944 4.203388 4.476934 3.800163 2.603016 13 H 1.123892 2.496122 4.314468 4.934340 4.159153 14 H 1.126105 2.585731 3.819421 4.507583 4.224840 15 C 2.823297 2.549988 3.263700 3.785688 3.676152 16 C 2.938493 2.969621 4.502991 5.100565 4.448787 17 O 3.367045 4.131212 5.417340 5.412994 4.092711 18 C 3.495876 4.463848 5.076136 4.479762 2.938604 19 C 3.190949 3.656804 3.750713 3.267497 2.572931 20 H 3.517940 2.501221 2.922906 3.939506 4.437239 21 O 3.446281 3.122503 5.134446 6.120911 5.580875 22 O 4.344005 5.601806 6.088303 5.090176 3.073416 23 H 4.037433 4.373784 3.835122 2.860295 2.506446 11 12 13 14 15 11 H 0.000000 12 H 1.802016 0.000000 13 H 2.293340 2.905936 0.000000 14 H 2.897743 2.259007 1.798262 0.000000 15 C 3.424040 4.282553 2.867774 3.875475 0.000000 16 C 3.338162 4.573502 2.396727 3.955870 1.490036 17 O 2.796043 4.420306 2.774393 4.407702 2.362038 18 C 2.459489 3.997983 3.332352 4.584385 2.331725 19 C 2.925793 3.909679 3.394623 4.281642 1.409706 20 H 4.452125 5.095827 3.645779 4.440304 1.093133 21 O 4.164046 5.318854 2.651569 4.260797 2.504575 22 O 2.726417 4.325279 4.179921 5.349745 3.540666 23 H 3.685076 4.438774 4.404099 5.061148 2.233738 16 17 18 19 20 16 C 0.000000 17 O 1.409319 0.000000 18 C 2.280383 1.410516 0.000000 19 C 2.328393 2.358128 1.486215 0.000000 20 H 2.244059 3.333153 3.340740 2.233038 0.000000 21 O 1.220536 2.233929 3.407696 3.537269 2.930638 22 O 3.407134 2.234351 1.220554 2.502534 4.529047 23 H 3.351242 3.347508 2.253762 1.091951 2.692408 21 22 23 21 O 0.000000 22 O 4.438180 0.000000 23 H 4.540577 2.940832 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 -1.367484 1.360833 0.105735 2 6 0 -2.301994 0.687526 -0.681082 3 6 0 -2.305713 -0.709729 -0.653445 4 6 0 -1.376780 -1.351060 0.163147 5 6 0 -0.978652 -0.728583 1.456193 6 6 0 -0.963587 0.792731 1.422493 7 1 0 -1.216015 2.445880 -0.015758 8 1 0 -2.906278 1.229440 -1.422803 9 1 0 -2.913793 -1.278506 -1.371446 10 1 0 -1.203859 -2.436051 0.076057 11 1 0 0.023264 -1.118867 1.783132 12 1 0 -1.721576 -1.070592 2.230863 13 1 0 0.051967 1.173348 1.717305 14 1 0 -1.681698 1.187775 2.194743 15 6 0 0.299006 0.705516 -1.101246 16 6 0 1.436984 1.130302 -0.238244 17 8 0 2.090904 -0.014999 0.258601 18 6 0 1.419233 -1.150010 -0.241562 19 6 0 0.291415 -0.704169 -1.100683 20 1 0 -0.028962 1.346900 -1.923441 21 8 0 1.894519 2.205584 0.114087 22 8 0 1.862652 -2.232475 0.106864 23 1 0 -0.102203 -1.344338 -1.892899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189955 0.8799583 0.6750385 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4194941310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.004047 -0.000065 -0.006199 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502605842251E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9989 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 -0.001240648 0.000016289 -0.000209785 2 6 0.000369063 0.000763534 0.000423709 3 6 0.000331113 -0.000130549 0.000586360 4 6 -0.000581758 0.000504741 -0.000126739 5 6 -0.000063592 -0.000500939 0.000021876 6 6 0.000081681 -0.000066876 -0.000069542 7 1 0.000159024 0.000042989 0.000007121 8 1 -0.000019954 0.000020801 0.000059845 9 1 0.000227797 -0.000002201 -0.000155078 10 1 -0.000329161 0.000068038 0.000102550 11 1 0.000225940 0.000214303 -0.000309976 12 1 0.000248120 -0.000229153 0.000144103 13 1 0.000030399 0.000182135 0.000039791 14 1 -0.000205587 -0.000120875 -0.000120894 15 6 0.002266874 -0.001323331 -0.001178471 16 6 -0.000077820 -0.000130911 0.000367617 17 8 -0.000589782 -0.000059603 0.000407959 18 6 -0.000122090 0.000415032 0.000249122 19 6 -0.000956483 0.000617405 0.000191662 20 1 -0.001289219 0.000021719 0.000664793 21 8 0.000293065 -0.000082254 -0.000469873 22 8 0.000117176 0.000066066 -0.000234834 23 1 0.001125843 -0.000286362 -0.000391319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266874 RMS 0.000525167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876503 RMS 0.000153246 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 10 14 15 17 18 19 20 21 24 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 --- -0.05112 0.00156 0.00260 0.00615 0.00779 Eigenvalues --- 0.00885 0.01146 0.01208 0.01342 0.01684 Eigenvalues --- 0.01721 0.02077 0.02203 0.02847 0.02918 Eigenvalues --- 0.03058 0.03236 0.03297 0.03352 0.03391 Eigenvalues --- 0.03455 0.03767 0.04327 0.04494 0.04905 Eigenvalues --- 0.05543 0.06130 0.06518 0.06970 0.07123 Eigenvalues --- 0.07291 0.08439 0.09918 0.10238 0.10475 Eigenvalues --- 0.11941 0.13896 0.14899 0.16888 0.23236 Eigenvalues --- 0.25252 0.25836 0.28651 0.30345 0.32006 Eigenvalues --- 0.32082 0.33419 0.33782 0.34568 0.34769 Eigenvalues --- 0.35371 0.36391 0.37292 0.37468 0.38036 Eigenvalues --- 0.40841 0.40925 0.43092 0.50054 0.57793 Eigenvalues --- 0.67494 1.18452 1.192861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R14 R5 D92 1 0.45365 0.43495 0.24730 0.21264 0.17583 D84 D83 D90 D108 D39 1 -0.14418 -0.14278 -0.13451 -0.13310 -0.12987 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05968 -0.12571 0.00083 -0.05112 2 R2 0.02340 -0.00957 -0.00007 0.00156 3 R3 0.00665 -0.00968 0.00068 0.00260 4 R4 -0.25203 0.45365 0.00081 0.00615 5 R5 0.05559 0.21264 0.00067 0.00779 6 R6 -0.02775 0.06745 0.00017 0.00885 7 R7 -0.00268 0.00399 0.00018 0.01146 8 R8 0.03821 -0.06440 -0.00030 0.01208 9 R9 -0.00266 0.00230 -0.00013 0.01342 10 R10 0.23725 0.06750 -0.00015 0.01684 11 R11 0.01576 -0.01699 0.00000 0.01721 12 R12 0.00670 -0.00170 -0.00009 0.02077 13 R13 -0.26202 0.43495 0.00000 0.02203 14 R14 0.08421 0.24730 0.00011 0.02847 15 R15 0.00052 0.00591 0.00006 0.02918 16 R16 -0.00159 -0.00019 0.00004 0.03058 17 R17 -0.00282 0.00189 -0.00006 0.03236 18 R18 -0.00159 -0.00039 -0.00001 0.03297 19 R19 -0.00273 0.00330 -0.00010 0.03352 20 R20 0.00557 -0.00500 0.00000 0.03391 21 R21 0.05951 -0.11346 0.00006 0.03455 22 R22 0.01458 -0.01888 -0.00007 0.03767 23 R23 0.00072 0.00762 0.00016 0.04327 24 R24 0.00045 -0.00086 -0.00019 0.04494 25 R25 0.00025 0.00606 0.00001 0.04905 26 R26 0.00612 -0.00364 0.00021 0.05543 27 R27 0.00044 -0.00089 -0.00007 0.06130 28 R28 0.01804 -0.01183 -0.00005 0.06518 29 A1 -0.04769 0.02362 0.00003 0.06970 30 A2 -0.01136 0.01807 0.00006 0.07123 31 A3 0.06991 -0.05064 -0.00006 0.07291 32 A4 0.06196 -0.04061 -0.00007 0.08439 33 A5 -0.00270 0.01502 -0.00026 0.09918 34 A6 0.05521 -0.04707 0.00011 0.10238 35 A7 0.05466 -0.07299 0.00003 0.10475 36 A8 0.02809 -0.04367 -0.00002 0.11941 37 A9 0.03236 -0.01969 0.00024 0.13896 38 A10 -0.02713 0.02753 -0.00012 0.14899 39 A11 -0.00116 0.00894 -0.00004 0.16888 40 A12 0.03171 -0.03557 -0.00035 0.23236 41 A13 -0.00734 0.01738 0.00012 0.25252 42 A14 0.03369 -0.01283 0.00011 0.25836 43 A15 -0.02289 -0.00517 0.00037 0.28651 44 A16 -0.02345 -0.00056 0.00009 0.30345 45 A17 0.07042 -0.04194 -0.00003 0.32006 46 A18 -0.04422 0.02145 0.00012 0.32082 47 A19 -0.01524 0.02922 -0.00039 0.33419 48 A20 0.07170 -0.06126 -0.00004 0.33782 49 A21 0.00005 0.00312 -0.00006 0.34568 50 A22 0.06325 -0.03788 0.00018 0.34769 51 A23 0.06270 -0.06818 -0.00025 0.35371 52 A24 0.02190 -0.04249 0.00016 0.36391 53 A25 0.02469 -0.01226 0.00014 0.37292 54 A26 -0.01949 0.01111 -0.00028 0.37468 55 A27 0.00203 -0.00022 -0.00012 0.38036 56 A28 0.00533 -0.01350 0.00019 0.40841 57 A29 0.00350 0.01122 -0.00001 0.40925 58 A30 0.00601 -0.01729 -0.00030 0.43092 59 A31 0.00427 0.00744 -0.00079 0.50054 60 A32 -0.01064 0.02246 -0.00054 0.57793 61 A33 -0.00279 0.00024 -0.00020 0.67494 62 A34 0.00416 -0.01740 0.00000 1.18452 63 A35 0.00119 0.00373 -0.00023 1.19286 64 A36 0.00314 -0.01743 0.000001000.00000 65 A37 0.00625 0.00659 0.000001000.00000 66 A38 -0.00478 -0.03790 0.000001000.00000 67 A39 0.00874 -0.01097 0.000001000.00000 68 A40 0.14933 -0.10021 0.000001000.00000 69 A41 -0.00884 0.01378 0.000001000.00000 70 A42 -0.00403 0.03207 0.000001000.00000 71 A43 -0.07592 0.03798 0.000001000.00000 72 A44 0.00414 -0.01132 0.000001000.00000 73 A45 -0.00346 0.00661 0.000001000.00000 74 A46 -0.00067 0.00472 0.000001000.00000 75 A47 0.00954 -0.01032 0.000001000.00000 76 A48 0.00386 -0.01982 0.000001000.00000 77 A49 -0.00029 0.00787 0.000001000.00000 78 A50 -0.00356 0.01194 0.000001000.00000 79 A51 -0.00042 -0.00694 0.000001000.00000 80 A52 -0.00933 -0.05107 0.000001000.00000 81 A53 0.16618 -0.07272 0.000001000.00000 82 A54 -0.00871 0.02747 0.000001000.00000 83 A55 -0.07307 0.01067 0.000001000.00000 84 A56 0.00224 0.02459 0.000001000.00000 85 A57 -0.14598 0.12757 0.000001000.00000 86 A58 -0.13220 0.07004 0.000001000.00000 87 A59 -0.16372 0.10404 0.000001000.00000 88 D1 -0.14174 0.10327 0.000001000.00000 89 D2 -0.16745 0.10083 0.000001000.00000 90 D3 0.02891 -0.05633 0.000001000.00000 91 D4 0.00320 -0.05877 0.000001000.00000 92 D5 -0.04443 0.02245 0.000001000.00000 93 D6 -0.07014 0.02001 0.000001000.00000 94 D7 -0.05160 -0.00260 0.000001000.00000 95 D8 -0.07731 -0.00504 0.000001000.00000 96 D9 0.14111 -0.11303 0.000001000.00000 97 D10 0.13265 -0.09134 0.000001000.00000 98 D11 0.14093 -0.09310 0.000001000.00000 99 D12 -0.02348 0.04020 0.000001000.00000 100 D13 -0.03194 0.06189 0.000001000.00000 101 D14 -0.02366 0.06013 0.000001000.00000 102 D15 0.03769 -0.03089 0.000001000.00000 103 D16 0.02923 -0.00921 0.000001000.00000 104 D17 0.03751 -0.01097 0.000001000.00000 105 D18 0.05030 -0.01719 0.000001000.00000 106 D19 0.04184 0.00450 0.000001000.00000 107 D20 0.05012 0.00274 0.000001000.00000 108 D21 0.02204 -0.00266 0.000001000.00000 109 D22 0.01319 -0.00652 0.000001000.00000 110 D23 -0.00577 -0.00912 0.000001000.00000 111 D24 -0.00147 0.00196 0.000001000.00000 112 D25 -0.01032 -0.00190 0.000001000.00000 113 D26 -0.02929 -0.00450 0.000001000.00000 114 D27 0.01642 -0.00524 0.000001000.00000 115 D28 0.00757 -0.00910 0.000001000.00000 116 D29 -0.01140 -0.01170 0.000001000.00000 117 D30 -0.03543 0.01062 0.000001000.00000 118 D31 -0.02889 -0.01603 0.000001000.00000 119 D32 -0.00016 -0.02319 0.000001000.00000 120 D33 -0.00404 0.02219 0.000001000.00000 121 D34 -0.02135 -0.00487 0.000001000.00000 122 D35 0.06096 -0.06338 0.000001000.00000 123 D36 0.01826 0.02909 0.000001000.00000 124 D37 0.00095 0.00203 0.000001000.00000 125 D38 0.08326 -0.05648 0.000001000.00000 126 D39 0.14899 -0.12987 0.000001000.00000 127 D40 -0.02700 0.03006 0.000001000.00000 128 D41 0.04030 -0.05312 0.000001000.00000 129 D42 0.17203 -0.10386 0.000001000.00000 130 D43 -0.00395 0.05607 0.000001000.00000 131 D44 0.06334 -0.02711 0.000001000.00000 132 D45 0.10917 -0.04140 0.000001000.00000 133 D46 0.16124 -0.06832 0.000001000.00000 134 D47 -0.13724 0.11363 0.000001000.00000 135 D48 -0.12896 0.09071 0.000001000.00000 136 D49 -0.13800 0.08950 0.000001000.00000 137 D50 0.03332 -0.04433 0.000001000.00000 138 D51 0.04160 -0.06724 0.000001000.00000 139 D52 0.03256 -0.06846 0.000001000.00000 140 D53 -0.02618 0.02419 0.000001000.00000 141 D54 -0.01790 0.00128 0.000001000.00000 142 D55 -0.02695 0.00006 0.000001000.00000 143 D56 -0.03937 0.01185 0.000001000.00000 144 D57 -0.03109 -0.01106 0.000001000.00000 145 D58 -0.04014 -0.01228 0.000001000.00000 146 D59 -0.00730 -0.00670 0.000001000.00000 147 D60 -0.02063 0.00080 0.000001000.00000 148 D61 0.00880 0.01045 0.000001000.00000 149 D62 0.01284 -0.00948 0.000001000.00000 150 D63 -0.00048 -0.00197 0.000001000.00000 151 D64 0.02895 0.00767 0.000001000.00000 152 D65 -0.00811 0.00766 0.000001000.00000 153 D66 -0.02143 0.01516 0.000001000.00000 154 D67 0.00799 0.02481 0.000001000.00000 155 D68 0.03007 0.01637 0.000001000.00000 156 D69 -0.00109 0.03526 0.000001000.00000 157 D70 -0.00401 0.01068 0.000001000.00000 158 D71 0.00655 -0.00898 0.000001000.00000 159 D72 -0.00346 -0.00900 0.000001000.00000 160 D73 -0.01307 0.02740 0.000001000.00000 161 D74 -0.00251 0.00774 0.000001000.00000 162 D75 -0.01252 0.00771 0.000001000.00000 163 D76 -0.00246 0.03269 0.000001000.00000 164 D77 0.00810 0.01303 0.000001000.00000 165 D78 -0.00190 0.01300 0.000001000.00000 166 D79 0.00353 -0.00990 0.000001000.00000 167 D80 -0.00084 -0.01130 0.000001000.00000 168 D81 -0.00130 0.01280 0.000001000.00000 169 D82 -0.00567 0.01140 0.000001000.00000 170 D83 0.17582 -0.14278 0.000001000.00000 171 D84 0.17146 -0.14418 0.000001000.00000 172 D85 -0.00646 0.00346 0.000001000.00000 173 D86 0.00780 0.05243 0.000001000.00000 174 D87 0.17876 -0.09312 0.000001000.00000 175 D88 -0.01197 -0.03793 0.000001000.00000 176 D89 0.00229 0.01104 0.000001000.00000 177 D90 0.17326 -0.13451 0.000001000.00000 178 D91 -0.17439 0.12686 0.000001000.00000 179 D92 -0.16013 0.17583 0.000001000.00000 180 D93 0.01083 0.03027 0.000001000.00000 181 D94 -0.08190 0.09869 0.000001000.00000 182 D95 0.10498 -0.08090 0.000001000.00000 183 D96 -0.00036 -0.03243 0.000001000.00000 184 D97 0.00308 -0.03130 0.000001000.00000 185 D98 0.00179 0.03926 0.000001000.00000 186 D99 -0.00504 0.04340 0.000001000.00000 187 D100 0.00411 -0.01170 0.000001000.00000 188 D101 -0.00257 -0.03142 0.000001000.00000 189 D102 -0.18742 0.10103 0.000001000.00000 190 D103 0.01280 -0.01699 0.000001000.00000 191 D104 0.00611 -0.03670 0.000001000.00000 192 D105 -0.17873 0.09575 0.000001000.00000 193 D106 -0.11781 0.03089 0.000001000.00000 194 D107 -0.10903 0.06179 0.000001000.00000 195 D108 0.08143 -0.13310 0.000001000.00000 196 D109 0.09021 -0.10220 0.000001000.00000 RFO step: Lambda0=1.335284489D-05 Lambda=-3.39976549D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01465934 RMS(Int)= 0.00021233 Iteration 2 RMS(Cart)= 0.00019974 RMS(Int)= 0.00009025 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63597 -0.00088 0.00000 -0.00052 -0.00059 2.63538 R2 2.81545 -0.00007 0.00000 0.00016 0.00022 2.81568 R3 2.08302 0.00006 0.00000 -0.00003 -0.00003 2.08298 R4 4.08086 0.00047 0.00000 0.01630 0.01629 4.09715 R5 4.59378 -0.00008 0.00000 -0.01799 -0.01796 4.57582 R6 2.64095 0.00025 0.00000 -0.00208 -0.00220 2.63875 R7 2.07782 -0.00002 0.00000 -0.00018 -0.00018 2.07764 R8 2.63279 -0.00044 0.00000 -0.00056 -0.00061 2.63219 R9 2.07766 -0.00002 0.00000 0.00023 0.00023 2.07789 R10 4.92578 0.00019 0.00000 0.07586 0.07582 5.00160 R11 2.81433 -0.00022 0.00000 0.00125 0.00125 2.81558 R12 2.08272 -0.00013 0.00000 -0.00005 -0.00005 2.08268 R13 4.13958 0.00004 0.00000 -0.03641 -0.03647 4.10312 R14 4.57139 0.00020 0.00000 0.01562 0.01561 4.58700 R15 2.87571 0.00011 0.00000 0.00162 0.00169 2.87740 R16 2.12378 0.00004 0.00000 0.00063 0.00063 2.12440 R17 2.12879 0.00001 0.00000 -0.00088 -0.00088 2.12791 R18 2.12385 0.00010 0.00000 0.00058 0.00058 2.12443 R19 2.12803 0.00001 0.00000 -0.00008 -0.00008 2.12795 R20 2.81576 0.00002 0.00000 -0.00312 -0.00309 2.81267 R21 2.66396 -0.00077 0.00000 -0.00122 -0.00107 2.66289 R22 2.06572 0.00010 0.00000 -0.00110 -0.00104 2.06468 R23 2.66323 -0.00029 0.00000 -0.00020 -0.00029 2.66294 R24 2.30648 -0.00010 0.00000 -0.00001 -0.00001 2.30647 R25 2.66549 -0.00033 0.00000 -0.00222 -0.00229 2.66320 R26 2.80854 -0.00015 0.00000 0.00336 0.00339 2.81193 R27 2.30651 -0.00008 0.00000 0.00004 0.00004 2.30656 R28 2.06349 -0.00017 0.00000 0.00026 0.00045 2.06394 A1 2.08989 0.00010 0.00000 -0.00107 -0.00104 2.08885 A2 2.10022 -0.00003 0.00000 0.00374 0.00372 2.10394 A3 1.62608 0.00003 0.00000 -0.00480 -0.00482 1.62126 A4 1.46588 -0.00002 0.00000 -0.01247 -0.01249 1.45339 A5 2.02140 -0.00002 0.00000 -0.00104 -0.00105 2.02035 A6 1.74067 -0.00021 0.00000 -0.00026 -0.00023 1.74044 A7 2.19726 -0.00018 0.00000 0.00355 0.00342 2.20068 A8 1.70224 0.00008 0.00000 0.00122 0.00119 1.70343 A9 1.40805 0.00008 0.00000 0.00736 0.00745 1.41551 A10 2.06375 -0.00006 0.00000 -0.00341 -0.00347 2.06028 A11 2.10691 0.00001 0.00000 0.00154 0.00157 2.10848 A12 2.09976 0.00005 0.00000 0.00214 0.00217 2.10193 A13 2.06014 0.00012 0.00000 0.00285 0.00287 2.06301 A14 2.10108 -0.00003 0.00000 -0.00023 -0.00026 2.10083 A15 1.80468 0.00001 0.00000 0.01173 0.01164 1.81632 A16 2.10993 -0.00010 0.00000 -0.00305 -0.00305 2.10688 A17 1.60187 -0.00009 0.00000 0.00397 0.00403 1.60590 A18 2.08832 0.00001 0.00000 0.00198 0.00204 2.09036 A19 2.10768 0.00005 0.00000 -0.00530 -0.00543 2.10225 A20 1.60447 0.00000 0.00000 0.01451 0.01455 1.61901 A21 2.02432 -0.00005 0.00000 -0.00215 -0.00217 2.02215 A22 1.74560 -0.00004 0.00000 -0.00638 -0.00637 1.73923 A23 2.20922 -0.00011 0.00000 -0.01001 -0.01041 2.19880 A24 1.69677 0.00002 0.00000 0.00598 0.00593 1.70270 A25 1.42317 0.00002 0.00000 -0.00540 -0.00521 1.41796 A26 1.98370 -0.00012 0.00000 -0.00279 -0.00295 1.98075 A27 1.92384 -0.00005 0.00000 -0.00051 -0.00049 1.92335 A28 1.86906 0.00010 0.00000 0.00514 0.00519 1.87426 A29 1.92281 0.00006 0.00000 -0.00339 -0.00337 1.91944 A30 1.90209 0.00002 0.00000 0.00378 0.00386 1.90595 A31 1.85715 0.00000 0.00000 -0.00186 -0.00188 1.85527 A32 1.98022 0.00003 0.00000 0.00057 0.00048 1.98070 A33 1.92587 -0.00009 0.00000 -0.00325 -0.00321 1.92266 A34 1.87491 -0.00003 0.00000 -0.00150 -0.00149 1.87342 A35 1.91952 0.00006 0.00000 0.00131 0.00129 1.92081 A36 1.90626 -0.00002 0.00000 -0.00127 -0.00120 1.90506 A37 1.85202 0.00005 0.00000 0.00437 0.00435 1.85637 A38 1.75091 0.00000 0.00000 -0.01332 -0.01320 1.73771 A39 1.87452 0.00007 0.00000 0.00260 0.00253 1.87705 A40 1.58160 -0.00029 0.00000 -0.01747 -0.01739 1.56421 A41 1.86394 0.00001 0.00000 0.00332 0.00326 1.86720 A42 2.09151 0.00011 0.00000 0.00896 0.00858 2.10009 A43 2.19619 0.00002 0.00000 0.00336 0.00330 2.19949 A44 1.90379 0.00002 0.00000 -0.00032 -0.00031 1.90348 A45 2.35271 -0.00001 0.00000 0.00048 0.00047 2.35318 A46 2.02667 -0.00001 0.00000 -0.00013 -0.00014 2.02653 A47 1.88386 -0.00015 0.00000 -0.00073 -0.00085 1.88300 A48 1.90175 0.00010 0.00000 0.00192 0.00194 1.90369 A49 2.02575 -0.00003 0.00000 0.00042 0.00041 2.02616 A50 2.35569 -0.00006 0.00000 -0.00233 -0.00235 2.35334 A51 1.87511 0.00002 0.00000 -0.00129 -0.00150 1.87360 A52 1.72723 -0.00009 0.00000 0.00850 0.00871 1.73594 A53 1.54173 0.00013 0.00000 0.02570 0.02583 1.56756 A54 1.87143 0.00002 0.00000 -0.00406 -0.00418 1.86725 A55 2.19926 -0.00002 0.00000 0.00161 0.00144 2.20071 A56 2.11421 -0.00004 0.00000 -0.01425 -0.01468 2.09953 A57 1.09361 0.00026 0.00000 0.01567 0.01565 1.10926 A58 1.38677 -0.00017 0.00000 -0.03431 -0.03425 1.35252 A59 1.13175 -0.00007 0.00000 -0.02442 -0.02443 1.10732 D1 -0.59662 0.00005 0.00000 -0.00368 -0.00369 -0.60031 D2 2.71550 0.00009 0.00000 -0.00570 -0.00568 2.70982 D3 2.95912 -0.00006 0.00000 -0.00793 -0.00796 2.95116 D4 -0.01195 -0.00002 0.00000 -0.00995 -0.00996 -0.02191 D5 1.20279 -0.00016 0.00000 -0.00707 -0.00704 1.19575 D6 -1.76828 -0.00013 0.00000 -0.00909 -0.00903 -1.77731 D7 1.64140 -0.00015 0.00000 -0.00782 -0.00790 1.63350 D8 -1.32967 -0.00011 0.00000 -0.00984 -0.00989 -1.33956 D9 0.56157 -0.00002 0.00000 0.01790 0.01794 0.57951 D10 2.72455 0.00001 0.00000 0.01753 0.01751 2.74206 D11 -1.54711 0.00001 0.00000 0.02018 0.02018 -1.52693 D12 -2.97613 0.00008 0.00000 0.02308 0.02312 -2.95301 D13 -0.81315 0.00011 0.00000 0.02270 0.02269 -0.79046 D14 1.19838 0.00011 0.00000 0.02535 0.02536 1.22374 D15 -1.17252 0.00005 0.00000 0.02403 0.02405 -1.14847 D16 0.99045 0.00008 0.00000 0.02365 0.02363 1.01408 D17 3.00198 0.00008 0.00000 0.02631 0.02629 3.02828 D18 -1.27703 0.00007 0.00000 0.03435 0.03448 -1.24255 D19 0.88595 0.00010 0.00000 0.03398 0.03405 0.92000 D20 2.89748 0.00009 0.00000 0.03663 0.03672 2.93420 D21 -2.95942 -0.00004 0.00000 -0.01398 -0.01399 -2.97341 D22 -1.01513 -0.00001 0.00000 -0.01494 -0.01499 -1.03012 D23 1.22049 -0.00009 0.00000 -0.01775 -0.01778 1.20270 D24 -0.84925 0.00004 0.00000 -0.01624 -0.01621 -0.86546 D25 1.09504 0.00007 0.00000 -0.01720 -0.01722 1.07782 D26 -2.95253 -0.00002 0.00000 -0.02001 -0.02001 -2.97254 D27 1.20901 -0.00002 0.00000 -0.01706 -0.01704 1.19197 D28 -3.12988 0.00001 0.00000 -0.01803 -0.01805 3.13525 D29 -0.89427 -0.00007 0.00000 -0.02083 -0.02084 -0.91511 D30 -1.91001 -0.00009 0.00000 -0.01390 -0.01394 -1.92395 D31 0.23069 -0.00004 0.00000 -0.02395 -0.02401 0.20669 D32 2.24151 -0.00004 0.00000 -0.01936 -0.01932 2.22220 D33 0.00343 0.00002 0.00000 -0.00518 -0.00519 -0.00176 D34 -2.97365 0.00008 0.00000 -0.00200 -0.00196 -2.97561 D35 -1.22522 -0.00004 0.00000 0.01022 0.01030 -1.21492 D36 2.97522 -0.00002 0.00000 -0.00322 -0.00326 2.97196 D37 -0.00186 0.00004 0.00000 -0.00004 -0.00003 -0.00189 D38 1.74657 -0.00008 0.00000 0.01217 0.01223 1.75880 D39 0.59791 -0.00006 0.00000 0.00092 0.00097 0.59888 D40 -2.93200 -0.00005 0.00000 -0.01569 -0.01560 -2.94760 D41 -1.19409 -0.00002 0.00000 -0.00056 -0.00061 -1.19470 D42 -2.70906 -0.00012 0.00000 -0.00200 -0.00199 -2.71105 D43 0.04420 -0.00010 0.00000 -0.01861 -0.01856 0.02565 D44 1.78212 -0.00007 0.00000 -0.00348 -0.00357 1.77855 D45 0.98297 0.00006 0.00000 -0.00761 -0.00764 0.97533 D46 3.10953 0.00000 0.00000 -0.00450 -0.00444 3.10509 D47 -0.58171 0.00013 0.00000 0.01409 0.01406 -0.56765 D48 -2.75001 0.00018 0.00000 0.02103 0.02106 -2.72896 D49 1.51986 0.00016 0.00000 0.02064 0.02065 1.54052 D50 2.93025 0.00010 0.00000 0.03068 0.03065 2.96091 D51 0.76195 0.00014 0.00000 0.03762 0.03765 0.79960 D52 -1.25136 0.00012 0.00000 0.03724 0.03725 -1.21411 D53 1.12942 0.00011 0.00000 0.02788 0.02792 1.15734 D54 -1.03889 0.00016 0.00000 0.03483 0.03492 -1.00397 D55 -3.05219 0.00014 0.00000 0.03444 0.03451 -3.01768 D56 1.20086 0.00017 0.00000 0.04608 0.04589 1.24675 D57 -0.96745 0.00022 0.00000 0.05303 0.05289 -0.91455 D58 -2.98076 0.00020 0.00000 0.05264 0.05249 -2.92827 D59 1.05892 -0.00010 0.00000 -0.01843 -0.01837 1.04054 D60 3.00201 -0.00011 0.00000 -0.01983 -0.01989 2.98212 D61 -1.16460 -0.00013 0.00000 -0.02947 -0.02949 -1.19409 D62 -1.04546 -0.00011 0.00000 -0.02281 -0.02279 -1.06825 D63 0.89763 -0.00012 0.00000 -0.02422 -0.02431 0.87332 D64 3.01421 -0.00014 0.00000 -0.03386 -0.03391 2.98030 D65 -3.10650 -0.00005 0.00000 -0.02066 -0.02057 -3.12707 D66 -1.16340 -0.00006 0.00000 -0.02206 -0.02209 -1.18549 D67 0.95318 -0.00008 0.00000 -0.03170 -0.03169 0.92149 D68 -0.15642 -0.00016 0.00000 -0.04070 -0.04050 -0.19692 D69 -2.18420 -0.00009 0.00000 -0.03192 -0.03194 -2.21614 D70 0.01286 0.00001 0.00000 -0.02080 -0.02077 -0.00791 D71 -2.15357 0.00006 0.00000 -0.01795 -0.01790 -2.17147 D72 2.10378 -0.00003 0.00000 -0.02322 -0.02319 2.08059 D73 2.18173 -0.00009 0.00000 -0.02618 -0.02620 2.15553 D74 0.01530 -0.00005 0.00000 -0.02333 -0.02333 -0.00803 D75 -2.01054 -0.00013 0.00000 -0.02861 -0.02862 -2.03916 D76 -2.06998 -0.00005 0.00000 -0.02814 -0.02814 -2.09812 D77 2.04677 -0.00001 0.00000 -0.02529 -0.02527 2.02150 D78 0.02094 -0.00009 0.00000 -0.03057 -0.03056 -0.00962 D79 1.95567 -0.00007 0.00000 -0.01220 -0.01221 1.94346 D80 -1.18044 -0.00011 0.00000 -0.01774 -0.01776 -1.19820 D81 0.00317 -0.00016 0.00000 -0.01080 -0.01074 -0.00757 D82 -3.13294 -0.00019 0.00000 -0.01634 -0.01629 3.13396 D83 -2.63936 -0.00039 0.00000 -0.03854 -0.03862 -2.67798 D84 0.50772 -0.00042 0.00000 -0.04408 -0.04417 0.46354 D85 -0.02333 -0.00006 0.00000 0.01707 0.01711 -0.00623 D86 -1.86580 0.00002 0.00000 0.00971 0.00965 -1.85615 D87 1.73923 0.00012 0.00000 0.05069 0.05079 1.79002 D88 1.84242 -0.00003 0.00000 0.00455 0.00465 1.84708 D89 -0.00004 0.00005 0.00000 -0.00281 -0.00280 -0.00284 D90 -2.67820 0.00015 0.00000 0.03817 0.03834 -2.63986 D91 -1.83679 0.00026 0.00000 0.03651 0.03653 -1.80025 D92 2.60394 0.00034 0.00000 0.02915 0.02908 2.63301 D93 -0.07423 0.00044 0.00000 0.07013 0.07022 -0.00401 D94 -1.78516 0.00016 0.00000 0.02453 0.02459 -1.76057 D95 1.95705 -0.00013 0.00000 -0.00936 -0.00941 1.94764 D96 -0.00511 0.00020 0.00000 0.02052 0.02043 0.01531 D97 3.13214 0.00023 0.00000 0.02490 0.02482 -3.12623 D98 0.00508 -0.00017 0.00000 -0.02225 -0.02218 -0.01710 D99 -3.13418 -0.00020 0.00000 -0.02661 -0.02648 3.12253 D100 -1.94912 0.00007 0.00000 0.01475 0.01491 -1.93421 D101 -0.00310 0.00007 0.00000 0.01552 0.01548 0.01238 D102 2.70233 -0.00002 0.00000 -0.01814 -0.01785 2.68448 D103 1.18951 0.00012 0.00000 0.02030 0.02036 1.20987 D104 3.13553 0.00012 0.00000 0.02107 0.02093 -3.12673 D105 -0.44222 0.00003 0.00000 -0.01259 -0.01240 -0.45463 D106 -1.40514 -0.00019 0.00000 -0.01672 -0.01669 -1.42183 D107 -1.92776 -0.00012 0.00000 -0.01842 -0.01845 -1.94621 D108 2.25869 -0.00009 0.00000 0.02625 0.02612 2.28481 D109 1.73608 -0.00003 0.00000 0.02454 0.02435 1.76043 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.063659 0.001800 NO RMS Displacement 0.014654 0.001200 NO Predicted change in Energy=-1.767352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396520 1.355432 0.148221 2 6 0 -2.334884 0.697457 -0.646385 3 6 0 -2.333294 -0.698909 -0.644244 4 6 0 -1.394547 -1.354878 0.148607 5 6 0 -0.981602 -0.760576 1.450989 6 6 0 -0.988487 0.762063 1.452636 7 1 0 -1.238738 2.441526 0.045771 8 1 0 -2.946263 1.252524 -1.372255 9 1 0 -2.945246 -1.256619 -1.367802 10 1 0 -1.235691 -2.440411 0.043643 11 1 0 0.034478 -1.140348 1.746196 12 1 0 -1.698767 -1.135039 2.234202 13 1 0 0.021213 1.151805 1.756664 14 1 0 -1.716746 1.127360 2.229950 15 6 0 0.264820 0.706790 -1.084638 16 6 0 1.397250 1.136725 -0.219716 17 8 0 2.049977 -0.005460 0.285374 18 6 0 1.398113 -1.141804 -0.234180 19 6 0 0.264035 -0.702334 -1.091444 20 1 0 -0.090190 1.353422 -1.890595 21 8 0 1.855280 2.214004 0.125785 22 8 0 1.859811 -2.222765 0.094705 23 1 0 -0.094488 -1.341609 -1.901179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394582 0.000000 3 C 2.392877 1.396368 0.000000 4 C 2.710312 2.393392 1.392894 0.000000 5 C 2.519296 2.890711 2.494168 1.489939 0.000000 6 C 1.489992 2.494563 2.887878 2.519288 1.522655 7 H 1.102267 2.173108 3.396543 3.800992 3.506311 8 H 2.173509 1.099441 2.171134 3.394023 3.985370 9 H 3.394067 2.170575 1.099574 2.171133 3.470956 10 H 3.800688 3.395671 2.170427 1.102104 2.206135 11 H 3.290927 3.836124 3.393437 2.154165 1.124185 12 H 3.262685 3.472818 2.979644 2.119100 1.126042 13 H 2.153723 3.395920 3.838385 3.297527 2.180888 14 H 2.118527 2.973250 3.460690 3.255350 2.170603 15 C 2.168117 2.636402 2.986659 2.919738 3.183730 16 C 2.826369 3.782040 4.179321 3.760037 3.471302 17 O 3.707989 4.537541 4.534107 3.701944 3.334566 18 C 3.767279 4.181873 3.779908 2.826815 2.940778 19 C 2.920379 2.985276 2.635548 2.171275 2.831778 20 H 2.421420 2.648962 3.285874 3.632435 4.053367 21 O 3.363310 4.522570 5.159666 4.826886 4.318819 22 O 4.838393 5.164531 4.522202 3.368528 3.471473 23 H 3.628961 3.278974 2.646734 2.427335 3.515907 6 7 8 9 10 6 C 0.000000 7 H 2.205106 0.000000 8 H 3.471807 2.517969 0.000000 9 H 3.982317 4.311222 2.509147 0.000000 10 H 3.507450 4.881939 4.309129 2.513189 0.000000 11 H 2.179863 4.164415 4.933092 4.311526 2.490417 12 H 2.171252 4.218136 4.501470 3.813518 2.591715 13 H 1.124201 2.485561 4.313490 4.935856 4.173519 14 H 1.126064 2.593485 3.808315 4.487358 4.211928 15 C 2.830476 2.558871 3.269802 3.773550 3.664618 16 C 2.937494 2.953205 4.495315 5.089544 4.449453 17 O 3.344228 4.106190 5.412271 5.408386 4.096710 18 C 3.487967 4.457758 5.089364 4.490328 2.949659 19 C 3.191490 3.665439 3.769130 3.268499 2.560959 20 H 3.511956 2.500529 2.904481 3.903456 4.409832 21 O 3.457699 3.103404 5.120878 6.109098 5.587883 22 O 4.343498 5.599912 6.109661 5.114776 3.103564 23 H 4.058663 4.405909 3.891260 2.901471 2.508395 11 12 13 14 15 11 H 0.000000 12 H 1.800643 0.000000 13 H 2.292215 2.901039 0.000000 14 H 2.905735 2.262474 1.801416 0.000000 15 C 3.388008 4.273489 2.886240 3.884582 0.000000 16 C 3.302578 4.557186 2.408274 3.962060 1.488399 17 O 2.735729 4.373438 2.760406 4.387807 2.360301 18 C 2.404453 3.960255 3.334659 4.574208 2.329148 19 C 2.880409 3.885839 3.407127 4.278192 1.409141 20 H 4.411427 5.078770 3.654527 4.435728 1.092581 21 O 4.146412 5.319094 2.674292 4.285753 2.503274 22 O 2.689031 4.292327 4.186916 5.345499 3.537956 23 H 3.655200 4.440468 4.428354 5.078755 2.234229 16 17 18 19 20 16 C 0.000000 17 O 1.409168 0.000000 18 C 2.278574 1.409305 0.000000 19 C 2.329426 2.360266 1.488009 0.000000 20 H 2.247504 3.340916 3.344385 2.233887 0.000000 21 O 1.220530 2.233696 3.405881 3.538183 2.931083 22 O 3.405729 2.233598 1.220577 2.503031 4.531339 23 H 3.345854 3.341413 2.246479 1.092191 2.695055 21 22 23 21 O 0.000000 22 O 4.436880 0.000000 23 H 4.533494 2.929040 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 -1.377587 1.350630 0.124025 2 6 0 -2.312357 0.681872 -0.665802 3 6 0 -2.303781 -0.714410 -0.652916 4 6 0 -1.362056 -1.359554 0.145267 5 6 0 -0.952566 -0.753190 1.443173 6 6 0 -0.967070 0.769362 1.433101 7 1 0 -1.225203 2.436680 0.013273 8 1 0 -2.926239 1.228272 -1.396122 9 1 0 -2.912671 -1.280726 -1.372362 10 1 0 -1.197732 -2.445053 0.048711 11 1 0 0.065292 -1.125590 1.741627 12 1 0 -1.668137 -1.125202 2.229008 13 1 0 0.040557 1.166481 1.734453 14 1 0 -1.697431 1.136979 2.207342 15 6 0 0.287429 0.700846 -1.103261 16 6 0 1.417376 1.143085 -0.241301 17 8 0 2.075624 0.008101 0.272777 18 6 0 1.429644 -1.135454 -0.238232 19 6 0 0.293695 -0.708275 -1.099225 20 1 0 -0.070517 1.339474 -1.914286 21 8 0 1.869885 2.225270 0.096050 22 8 0 1.896623 -2.211529 0.099113 23 1 0 -0.061328 -1.355546 -1.904134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208649 0.8822243 0.6761802 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7078540492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002169 -0.001454 -0.005014 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504067000260E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9989 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 -0.000122472 0.000105049 0.000198952 2 6 0.000244020 0.000554038 0.000234064 3 6 -0.001173234 0.000111878 -0.001037555 4 6 0.001039478 -0.000611390 0.000968420 5 6 0.000175588 0.000353205 -0.000050837 6 6 -0.000054876 -0.000411867 -0.000152928 7 1 -0.000064526 0.000000507 -0.000143229 8 1 0.000014129 0.000014360 0.000011619 9 1 -0.000030215 0.000014834 -0.000100181 10 1 0.000064582 -0.000163739 0.000066767 11 1 -0.000164458 -0.000021883 0.000182668 12 1 -0.000028737 0.000056688 -0.000058433 13 1 -0.000199731 -0.000122683 0.000216118 14 1 0.000048863 0.000023921 0.000007068 15 6 -0.000020436 0.001099589 -0.000234272 16 6 -0.000073716 0.000426814 -0.000002512 17 8 0.000323369 0.000031828 0.000132534 18 6 0.000132767 -0.000609875 0.000096145 19 6 0.000132551 -0.000854300 0.000033657 20 1 -0.000104646 -0.000007562 -0.000070259 21 8 0.000140678 0.000113742 -0.000083763 22 8 0.000017502 -0.000037114 -0.000024431 23 1 -0.000296477 -0.000066040 -0.000189610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173234 RMS 0.000358182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001226448 RMS 0.000164058 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 11 13 14 15 17 18 19 20 21 23 24 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 --- -0.05381 0.00102 0.00258 0.00632 0.00781 Eigenvalues --- 0.00909 0.01166 0.01198 0.01364 0.01690 Eigenvalues --- 0.01721 0.02072 0.02184 0.02843 0.02920 Eigenvalues --- 0.03056 0.03268 0.03296 0.03363 0.03394 Eigenvalues --- 0.03460 0.03785 0.04305 0.04499 0.04906 Eigenvalues --- 0.05541 0.06136 0.06522 0.06970 0.07123 Eigenvalues --- 0.07292 0.08499 0.10012 0.10255 0.10480 Eigenvalues --- 0.11944 0.13895 0.14895 0.16888 0.23319 Eigenvalues --- 0.25308 0.25894 0.28766 0.30342 0.32006 Eigenvalues --- 0.32085 0.33520 0.33791 0.34577 0.34805 Eigenvalues --- 0.35436 0.36412 0.37305 0.37505 0.38043 Eigenvalues --- 0.40865 0.40923 0.43519 0.50144 0.57841 Eigenvalues --- 0.67570 1.18451 1.192871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R14 R5 D92 1 0.46158 0.42965 0.23786 0.22967 0.17046 D90 D83 D108 D39 R1 1 -0.13789 -0.13492 -0.13105 -0.12726 -0.12648 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05951 -0.12648 -0.00005 -0.05381 2 R2 0.02274 -0.00770 -0.00009 0.00102 3 R3 0.00673 -0.00940 -0.00002 0.00258 4 R4 -0.25695 0.46158 -0.00005 0.00632 5 R5 0.05501 0.22967 -0.00001 0.00781 6 R6 -0.02746 0.06849 0.00001 0.00909 7 R7 -0.00269 0.00368 -0.00004 0.01166 8 R8 0.03935 -0.06819 -0.00017 0.01198 9 R9 -0.00272 0.00248 -0.00018 0.01364 10 R10 0.22590 0.07844 -0.00007 0.01690 11 R11 0.01641 -0.01662 0.00004 0.01721 12 R12 0.00678 -0.00173 -0.00001 0.02072 13 R13 -0.26044 0.42965 -0.00003 0.02184 14 R14 0.07831 0.23786 0.00007 0.02843 15 R15 0.00007 0.00737 0.00001 0.02920 16 R16 -0.00168 -0.00026 -0.00009 0.03056 17 R17 -0.00274 0.00171 -0.00019 0.03268 18 R18 -0.00168 -0.00007 0.00002 0.03296 19 R19 -0.00275 0.00303 0.00015 0.03363 20 R20 0.00570 -0.00339 0.00003 0.03394 21 R21 0.06012 -0.11625 -0.00009 0.03460 22 R22 0.01416 -0.01882 0.00015 0.03785 23 R23 0.00070 0.00767 -0.00001 0.04305 24 R24 0.00044 -0.00084 0.00011 0.04499 25 R25 0.00079 0.00527 0.00000 0.04906 26 R26 0.00612 -0.00306 -0.00005 0.05541 27 R27 0.00043 -0.00107 0.00007 0.06136 28 R28 0.01882 -0.01282 0.00012 0.06522 29 A1 -0.04783 0.02415 0.00001 0.06970 30 A2 -0.01141 0.01807 -0.00007 0.07123 31 A3 0.07074 -0.04934 0.00012 0.07292 32 A4 0.06344 -0.03894 0.00038 0.08499 33 A5 -0.00256 0.01479 0.00057 0.10012 34 A6 0.05553 -0.05169 -0.00010 0.10255 35 A7 0.05573 -0.08056 -0.00002 0.10480 36 A8 0.02871 -0.04271 -0.00001 0.11944 37 A9 0.03122 -0.01629 -0.00024 0.13895 38 A10 -0.02719 0.02756 0.00008 0.14895 39 A11 -0.00130 0.00916 -0.00007 0.16888 40 A12 0.03195 -0.03494 0.00047 0.23319 41 A13 -0.00728 0.01744 -0.00031 0.25308 42 A14 0.03316 -0.01207 -0.00019 0.25894 43 A15 -0.02464 -0.00008 -0.00069 0.28766 44 A16 -0.02278 -0.00117 -0.00009 0.30342 45 A17 0.07090 -0.03841 0.00005 0.32006 46 A18 -0.04561 0.02201 -0.00017 0.32085 47 A19 -0.01598 0.03022 0.00072 0.33520 48 A20 0.07004 -0.05578 0.00007 0.33791 49 A21 -0.00018 0.00141 0.00009 0.34577 50 A22 0.06418 -0.03909 0.00016 0.34805 51 A23 0.06318 -0.06810 0.00053 0.35436 52 A24 0.02234 -0.04083 0.00003 0.36412 53 A25 0.02741 -0.01510 -0.00025 0.37305 54 A26 -0.01824 0.00920 0.00044 0.37505 55 A27 0.00124 0.00025 -0.00004 0.38043 56 A28 0.00493 -0.01353 0.00011 0.40865 57 A29 0.00376 0.01146 -0.00004 0.40923 58 A30 0.00515 -0.01674 -0.00087 0.43519 59 A31 0.00472 0.00847 0.00028 0.50144 60 A32 -0.01144 0.02322 0.00080 0.57841 61 A33 -0.00189 -0.00178 0.00099 0.67570 62 A34 0.00422 -0.01649 0.00006 1.18451 63 A35 0.00099 0.00349 0.00027 1.19287 64 A36 0.00371 -0.01720 0.000001000.00000 65 A37 0.00568 0.00704 0.000001000.00000 66 A38 -0.00227 -0.04339 0.000001000.00000 67 A39 0.00855 -0.01147 0.000001000.00000 68 A40 0.15039 -0.09405 0.000001000.00000 69 A41 -0.00822 0.01245 0.000001000.00000 70 A42 -0.00215 0.02976 0.000001000.00000 71 A43 -0.07508 0.03645 0.000001000.00000 72 A44 0.00369 -0.01032 0.000001000.00000 73 A45 -0.00331 0.00619 0.000001000.00000 74 A46 -0.00039 0.00413 0.000001000.00000 75 A47 0.00974 -0.01044 0.000001000.00000 76 A48 0.00416 -0.02015 0.000001000.00000 77 A49 -0.00060 0.00858 0.000001000.00000 78 A50 -0.00357 0.01157 0.000001000.00000 79 A51 0.00013 -0.00632 0.000001000.00000 80 A52 -0.00870 -0.04916 0.000001000.00000 81 A53 0.16384 -0.07589 0.000001000.00000 82 A54 -0.00928 0.02929 0.000001000.00000 83 A55 -0.07597 0.01738 0.000001000.00000 84 A56 -0.00001 0.02126 0.000001000.00000 85 A57 -0.14828 0.12435 0.000001000.00000 86 A58 -0.12722 0.06728 0.000001000.00000 87 A59 -0.16010 0.10527 0.000001000.00000 88 D1 -0.14200 0.10437 0.000001000.00000 89 D2 -0.16817 0.09578 0.000001000.00000 90 D3 0.03112 -0.05813 0.000001000.00000 91 D4 0.00495 -0.06672 0.000001000.00000 92 D5 -0.04383 0.01911 0.000001000.00000 93 D6 -0.07000 0.01052 0.000001000.00000 94 D7 -0.04986 -0.00880 0.000001000.00000 95 D8 -0.07604 -0.01740 0.000001000.00000 96 D9 0.13940 -0.11711 0.000001000.00000 97 D10 0.13085 -0.09683 0.000001000.00000 98 D11 0.13894 -0.09856 0.000001000.00000 99 D12 -0.02708 0.03848 0.000001000.00000 100 D13 -0.03563 0.05876 0.000001000.00000 101 D14 -0.02754 0.05704 0.000001000.00000 102 D15 0.03494 -0.03399 0.000001000.00000 103 D16 0.02639 -0.01371 0.000001000.00000 104 D17 0.03447 -0.01544 0.000001000.00000 105 D18 0.04653 -0.01947 0.000001000.00000 106 D19 0.03797 0.00081 0.000001000.00000 107 D20 0.04606 -0.00092 0.000001000.00000 108 D21 0.02328 -0.00295 0.000001000.00000 109 D22 0.01598 -0.01043 0.000001000.00000 110 D23 -0.00321 -0.01118 0.000001000.00000 111 D24 -0.00069 0.00222 0.000001000.00000 112 D25 -0.00799 -0.00525 0.000001000.00000 113 D26 -0.02718 -0.00601 0.000001000.00000 114 D27 0.01764 -0.00614 0.000001000.00000 115 D28 0.01034 -0.01361 0.000001000.00000 116 D29 -0.00885 -0.01437 0.000001000.00000 117 D30 -0.03335 0.00752 0.000001000.00000 118 D31 -0.02687 -0.01784 0.000001000.00000 119 D32 0.00251 -0.02531 0.000001000.00000 120 D33 -0.00312 0.02192 0.000001000.00000 121 D34 -0.02152 -0.00604 0.000001000.00000 122 D35 0.06101 -0.05724 0.000001000.00000 123 D36 0.01964 0.03488 0.000001000.00000 124 D37 0.00124 0.00692 0.000001000.00000 125 D38 0.08376 -0.04427 0.000001000.00000 126 D39 0.14938 -0.12726 0.000001000.00000 127 D40 -0.02524 0.02457 0.000001000.00000 128 D41 0.04089 -0.05231 0.000001000.00000 129 D42 0.17345 -0.10028 0.000001000.00000 130 D43 -0.00117 0.05155 0.000001000.00000 131 D44 0.06496 -0.02533 0.000001000.00000 132 D45 0.11086 -0.05197 0.000001000.00000 133 D46 0.16330 -0.07686 0.000001000.00000 134 D47 -0.13956 0.10816 0.000001000.00000 135 D48 -0.13206 0.08615 0.000001000.00000 136 D49 -0.14104 0.08349 0.000001000.00000 137 D50 0.03027 -0.04318 0.000001000.00000 138 D51 0.03777 -0.06519 0.000001000.00000 139 D52 0.02879 -0.06784 0.000001000.00000 140 D53 -0.02989 0.02435 0.000001000.00000 141 D54 -0.02239 0.00235 0.000001000.00000 142 D55 -0.03137 -0.00031 0.000001000.00000 143 D56 -0.04474 0.01689 0.000001000.00000 144 D57 -0.03724 -0.00512 0.000001000.00000 145 D58 -0.04622 -0.00778 0.000001000.00000 146 D59 -0.00467 -0.01295 0.000001000.00000 147 D60 -0.01823 -0.00259 0.000001000.00000 148 D61 0.01238 -0.00020 0.000001000.00000 149 D62 0.01615 -0.01673 0.000001000.00000 150 D63 0.00259 -0.00637 0.000001000.00000 151 D64 0.03320 -0.00398 0.000001000.00000 152 D65 -0.00497 0.00194 0.000001000.00000 153 D66 -0.01853 0.01230 0.000001000.00000 154 D67 0.01208 0.01469 0.000001000.00000 155 D68 0.03374 0.00366 0.000001000.00000 156 D69 0.00264 0.02510 0.000001000.00000 157 D70 -0.00066 0.01570 0.000001000.00000 158 D71 0.00944 -0.00168 0.000001000.00000 159 D72 -0.00012 -0.00218 0.000001000.00000 160 D73 -0.00948 0.03156 0.000001000.00000 161 D74 0.00063 0.01418 0.000001000.00000 162 D75 -0.00894 0.01368 0.000001000.00000 163 D76 0.00132 0.03861 0.000001000.00000 164 D77 0.01142 0.02124 0.000001000.00000 165 D78 0.00186 0.02073 0.000001000.00000 166 D79 0.00619 -0.00444 0.000001000.00000 167 D80 0.00228 0.00455 0.000001000.00000 168 D81 0.00028 0.02146 0.000001000.00000 169 D82 -0.00363 0.03045 0.000001000.00000 170 D83 0.18175 -0.13492 0.000001000.00000 171 D84 0.17785 -0.12593 0.000001000.00000 172 D85 -0.00851 0.00811 0.000001000.00000 173 D86 0.00504 0.05386 0.000001000.00000 174 D87 0.17247 -0.08954 0.000001000.00000 175 D88 -0.01100 -0.04024 0.000001000.00000 176 D89 0.00256 0.00551 0.000001000.00000 177 D90 0.16998 -0.13789 0.000001000.00000 178 D91 -0.17873 0.12471 0.000001000.00000 179 D92 -0.16518 0.17046 0.000001000.00000 180 D93 0.00225 0.02706 0.000001000.00000 181 D94 -0.08653 0.10323 0.000001000.00000 182 D95 0.10697 -0.07761 0.000001000.00000 183 D96 -0.00302 -0.04090 0.000001000.00000 184 D97 0.00006 -0.04800 0.000001000.00000 185 D98 0.00458 0.04456 0.000001000.00000 186 D99 -0.00176 0.04633 0.000001000.00000 187 D100 0.00148 -0.01337 0.000001000.00000 188 D101 -0.00459 -0.03084 0.000001000.00000 189 D102 -0.18649 0.10102 0.000001000.00000 190 D103 0.00950 -0.01559 0.000001000.00000 191 D104 0.00342 -0.03307 0.000001000.00000 192 D105 -0.17847 0.09879 0.000001000.00000 193 D106 -0.11271 0.03138 0.000001000.00000 194 D107 -0.10677 0.06246 0.000001000.00000 195 D108 0.08130 -0.13105 0.000001000.00000 196 D109 0.08724 -0.09997 0.000001000.00000 RFO step: Lambda0=5.404148349D-08 Lambda=-3.35139615D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00873382 RMS(Int)= 0.00003632 Iteration 2 RMS(Cart)= 0.00004334 RMS(Int)= 0.00001222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63538 -0.00010 0.00000 -0.00027 -0.00027 2.63511 R2 2.81568 0.00028 0.00000 -0.00032 -0.00032 2.81536 R3 2.08298 0.00000 0.00000 0.00015 0.00015 2.08314 R4 4.09715 0.00018 0.00000 0.00235 0.00233 4.09948 R5 4.57582 0.00010 0.00000 0.00601 0.00601 4.58183 R6 2.63875 0.00039 0.00000 0.00051 0.00052 2.63927 R7 2.07764 -0.00001 0.00000 0.00006 0.00006 2.07770 R8 2.63219 0.00123 0.00000 0.00445 0.00445 2.63663 R9 2.07789 0.00008 0.00000 -0.00022 -0.00022 2.07768 R10 5.00160 0.00012 0.00000 0.00080 0.00081 5.00241 R11 2.81558 0.00006 0.00000 -0.00061 -0.00061 2.81497 R12 2.08268 0.00016 0.00000 0.00026 0.00026 2.08294 R13 4.10312 0.00002 0.00000 -0.00534 -0.00535 4.09777 R14 4.58700 0.00005 0.00000 -0.01311 -0.01310 4.57389 R15 2.87740 -0.00009 0.00000 -0.00127 -0.00127 2.87613 R16 2.12440 -0.00009 0.00000 -0.00039 -0.00039 2.12401 R17 2.12791 -0.00004 0.00000 0.00018 0.00018 2.12809 R18 2.12443 -0.00016 0.00000 -0.00036 -0.00036 2.12408 R19 2.12795 -0.00002 0.00000 0.00015 0.00015 2.12810 R20 2.81267 0.00022 0.00000 -0.00039 -0.00040 2.81227 R21 2.66289 0.00108 0.00000 0.00320 0.00319 2.66608 R22 2.06468 0.00000 0.00000 -0.00001 0.00000 2.06468 R23 2.66294 0.00046 0.00000 0.00093 0.00093 2.66387 R24 2.30647 0.00013 0.00000 0.00002 0.00002 2.30649 R25 2.66320 0.00045 0.00000 0.00063 0.00063 2.66383 R26 2.81193 0.00035 0.00000 0.00054 0.00054 2.81247 R27 2.30656 0.00003 0.00000 -0.00009 -0.00009 2.30646 R28 2.06394 0.00025 0.00000 0.00111 0.00112 2.06506 A1 2.08885 -0.00003 0.00000 0.00026 0.00027 2.08911 A2 2.10394 -0.00012 0.00000 -0.00195 -0.00194 2.10200 A3 1.62126 -0.00001 0.00000 -0.00341 -0.00344 1.61782 A4 1.45339 -0.00004 0.00000 -0.00876 -0.00876 1.44463 A5 2.02035 0.00014 0.00000 0.00201 0.00200 2.02235 A6 1.74044 0.00010 0.00000 0.00220 0.00222 1.74265 A7 2.20068 0.00010 0.00000 0.00285 0.00281 2.20350 A8 1.70343 -0.00006 0.00000 0.00038 0.00038 1.70381 A9 1.41551 -0.00007 0.00000 0.00483 0.00483 1.42034 A10 2.06028 0.00014 0.00000 0.00117 0.00115 2.06143 A11 2.10848 -0.00011 0.00000 -0.00101 -0.00100 2.10748 A12 2.10193 -0.00003 0.00000 -0.00031 -0.00030 2.10163 A13 2.06301 -0.00028 0.00000 -0.00192 -0.00192 2.06109 A14 2.10083 0.00014 0.00000 0.00085 0.00086 2.10168 A15 1.81632 0.00010 0.00000 0.00542 0.00539 1.82170 A16 2.10688 0.00014 0.00000 0.00095 0.00095 2.10783 A17 1.60590 -0.00001 0.00000 -0.00060 -0.00058 1.60532 A18 2.09036 -0.00007 0.00000 -0.00187 -0.00187 2.08849 A19 2.10225 0.00002 0.00000 -0.00009 -0.00009 2.10216 A20 1.61901 -0.00014 0.00000 0.00134 0.00132 1.62033 A21 2.02215 0.00005 0.00000 0.00036 0.00036 2.02251 A22 1.73923 0.00019 0.00000 0.00279 0.00279 1.74201 A23 2.19880 0.00026 0.00000 0.00379 0.00378 2.20258 A24 1.70270 -0.00002 0.00000 -0.00007 -0.00005 1.70264 A25 1.41796 -0.00003 0.00000 -0.00413 -0.00412 1.41384 A26 1.98075 0.00002 0.00000 0.00000 -0.00002 1.98072 A27 1.92335 0.00011 0.00000 0.00108 0.00108 1.92443 A28 1.87426 -0.00006 0.00000 -0.00106 -0.00105 1.87320 A29 1.91944 -0.00004 0.00000 0.00064 0.00065 1.92008 A30 1.90595 0.00000 0.00000 -0.00051 -0.00050 1.90545 A31 1.85527 -0.00003 0.00000 -0.00023 -0.00023 1.85504 A32 1.98070 0.00020 0.00000 0.00097 0.00094 1.98164 A33 1.92266 0.00014 0.00000 0.00156 0.00157 1.92424 A34 1.87342 -0.00011 0.00000 -0.00043 -0.00043 1.87299 A35 1.92081 -0.00021 0.00000 -0.00094 -0.00094 1.91987 A36 1.90506 0.00001 0.00000 0.00033 0.00035 1.90541 A37 1.85637 -0.00003 0.00000 -0.00166 -0.00167 1.85471 A38 1.73771 0.00018 0.00000 -0.00127 -0.00126 1.73646 A39 1.87705 -0.00014 0.00000 -0.00222 -0.00226 1.87479 A40 1.56421 -0.00003 0.00000 0.00212 0.00213 1.56634 A41 1.86720 -0.00006 0.00000 -0.00007 -0.00006 1.86714 A42 2.10009 -0.00007 0.00000 0.00227 0.00226 2.10235 A43 2.19949 0.00014 0.00000 -0.00153 -0.00152 2.19797 A44 1.90348 -0.00002 0.00000 -0.00009 -0.00010 1.90338 A45 2.35318 0.00001 0.00000 0.00033 0.00033 2.35352 A46 2.02653 0.00001 0.00000 -0.00024 -0.00024 2.02629 A47 1.88300 0.00021 0.00000 0.00070 0.00070 1.88371 A48 1.90369 -0.00012 0.00000 -0.00028 -0.00028 1.90341 A49 2.02616 0.00008 0.00000 0.00013 0.00013 2.02629 A50 2.35334 0.00004 0.00000 0.00014 0.00014 2.35348 A51 1.87360 0.00000 0.00000 0.00188 0.00184 1.87544 A52 1.73594 0.00004 0.00000 0.00525 0.00526 1.74120 A53 1.56756 -0.00004 0.00000 -0.00479 -0.00478 1.56278 A54 1.86725 0.00000 0.00000 -0.00025 -0.00026 1.86699 A55 2.20071 0.00000 0.00000 -0.00072 -0.00072 2.19998 A56 2.09953 0.00001 0.00000 0.00024 0.00025 2.09978 A57 1.10926 0.00004 0.00000 -0.00146 -0.00147 1.10779 A58 1.35252 0.00012 0.00000 -0.00003 -0.00006 1.35246 A59 1.10732 -0.00001 0.00000 0.00308 0.00307 1.11040 D1 -0.60031 0.00003 0.00000 -0.00030 -0.00030 -0.60061 D2 2.70982 -0.00001 0.00000 0.00072 0.00072 2.71054 D3 2.95116 0.00004 0.00000 -0.00168 -0.00168 2.94947 D4 -0.02191 0.00000 0.00000 -0.00066 -0.00065 -0.02256 D5 1.19575 0.00014 0.00000 0.00028 0.00028 1.19603 D6 -1.77731 0.00009 0.00000 0.00130 0.00130 -1.77600 D7 1.63350 0.00011 0.00000 -0.00236 -0.00239 1.63111 D8 -1.33956 0.00007 0.00000 -0.00134 -0.00136 -1.34092 D9 0.57951 0.00009 0.00000 -0.00779 -0.00779 0.57172 D10 2.74206 0.00006 0.00000 -0.00712 -0.00713 2.73493 D11 -1.52693 0.00003 0.00000 -0.00852 -0.00852 -1.53545 D12 -2.95301 0.00002 0.00000 -0.00736 -0.00735 -2.96036 D13 -0.79046 0.00000 0.00000 -0.00669 -0.00669 -0.79715 D14 1.22374 -0.00004 0.00000 -0.00808 -0.00808 1.21565 D15 -1.14847 0.00005 0.00000 -0.00516 -0.00514 -1.15361 D16 1.01408 0.00002 0.00000 -0.00449 -0.00448 1.00960 D17 3.02828 -0.00001 0.00000 -0.00588 -0.00587 3.02241 D18 -1.24255 0.00010 0.00000 0.00256 0.00259 -1.23997 D19 0.92000 0.00007 0.00000 0.00323 0.00325 0.92325 D20 2.93420 0.00004 0.00000 0.00183 0.00185 2.93605 D21 -2.97341 -0.00014 0.00000 -0.01133 -0.01133 -2.98474 D22 -1.03012 -0.00018 0.00000 -0.01260 -0.01259 -1.04271 D23 1.20270 -0.00008 0.00000 -0.01393 -0.01392 1.18878 D24 -0.86546 -0.00016 0.00000 -0.01150 -0.01149 -0.87695 D25 1.07782 -0.00019 0.00000 -0.01276 -0.01275 1.06507 D26 -2.97254 -0.00009 0.00000 -0.01409 -0.01408 -2.98662 D27 1.19197 -0.00001 0.00000 -0.00877 -0.00877 1.18320 D28 3.13525 -0.00004 0.00000 -0.01003 -0.01003 3.12522 D29 -0.91511 0.00006 0.00000 -0.01136 -0.01136 -0.92647 D30 -1.92395 -0.00007 0.00000 -0.01131 -0.01131 -1.93526 D31 0.20669 -0.00010 0.00000 -0.01696 -0.01697 0.18972 D32 2.22220 0.00003 0.00000 -0.01041 -0.01039 2.21180 D33 -0.00176 0.00001 0.00000 0.00327 0.00327 0.00151 D34 -2.97561 -0.00003 0.00000 0.00396 0.00397 -2.97164 D35 -1.21492 0.00007 0.00000 0.00704 0.00706 -1.20785 D36 2.97196 0.00005 0.00000 0.00219 0.00217 2.97414 D37 -0.00189 0.00001 0.00000 0.00288 0.00287 0.00098 D38 1.75880 0.00011 0.00000 0.00596 0.00597 1.76477 D39 0.59888 -0.00002 0.00000 0.00204 0.00204 0.60092 D40 -2.94760 -0.00004 0.00000 -0.00239 -0.00238 -2.94998 D41 -1.19470 -0.00015 0.00000 -0.00167 -0.00166 -1.19636 D42 -2.71105 0.00002 0.00000 0.00134 0.00132 -2.70973 D43 0.02565 0.00000 0.00000 -0.00309 -0.00309 0.02255 D44 1.77855 -0.00011 0.00000 -0.00237 -0.00237 1.77618 D45 0.97533 -0.00029 0.00000 -0.01183 -0.01184 0.96348 D46 3.10509 -0.00012 0.00000 -0.01005 -0.01005 3.09504 D47 -0.56765 0.00003 0.00000 -0.01053 -0.01052 -0.57817 D48 -2.72896 -0.00002 0.00000 -0.01221 -0.01219 -2.74115 D49 1.54052 0.00000 0.00000 -0.01191 -0.01190 1.52862 D50 2.96091 0.00005 0.00000 -0.00622 -0.00623 2.95468 D51 0.79960 0.00001 0.00000 -0.00790 -0.00790 0.79170 D52 -1.21411 0.00002 0.00000 -0.00760 -0.00760 -1.22172 D53 1.15734 -0.00004 0.00000 -0.00775 -0.00778 1.14956 D54 -1.00397 -0.00009 0.00000 -0.00943 -0.00945 -1.01342 D55 -3.01768 -0.00007 0.00000 -0.00913 -0.00915 -3.02683 D56 1.24675 -0.00010 0.00000 -0.00311 -0.00312 1.24364 D57 -0.91455 -0.00014 0.00000 -0.00479 -0.00478 -0.91934 D58 -2.92827 -0.00013 0.00000 -0.00449 -0.00449 -2.93275 D59 1.04054 0.00006 0.00000 -0.01081 -0.01082 1.02973 D60 2.98212 0.00007 0.00000 -0.00843 -0.00842 2.97370 D61 -1.19409 0.00008 0.00000 -0.00860 -0.00860 -1.20268 D62 -1.06825 0.00013 0.00000 -0.00964 -0.00964 -1.07789 D63 0.87332 0.00015 0.00000 -0.00725 -0.00724 0.86608 D64 2.98030 0.00015 0.00000 -0.00742 -0.00742 2.97289 D65 -3.12707 0.00005 0.00000 -0.01067 -0.01067 -3.13774 D66 -1.18549 0.00006 0.00000 -0.00828 -0.00828 -1.19377 D67 0.92149 0.00006 0.00000 -0.00846 -0.00846 0.91303 D68 -0.19692 0.00016 0.00000 -0.00956 -0.00957 -0.20649 D69 -2.21614 0.00008 0.00000 -0.00767 -0.00768 -2.22381 D70 -0.00791 -0.00001 0.00000 0.01245 0.01245 0.00455 D71 -2.17147 -0.00017 0.00000 0.01042 0.01043 -2.16104 D72 2.08059 -0.00001 0.00000 0.01276 0.01277 2.09336 D73 2.15553 0.00012 0.00000 0.01436 0.01436 2.16989 D74 -0.00803 -0.00004 0.00000 0.01233 0.01233 0.00430 D75 -2.03916 0.00011 0.00000 0.01468 0.01467 -2.02448 D76 -2.09812 0.00006 0.00000 0.01416 0.01416 -2.08397 D77 2.02150 -0.00010 0.00000 0.01212 0.01213 2.03363 D78 -0.00962 0.00005 0.00000 0.01447 0.01447 0.00485 D79 1.94346 -0.00008 0.00000 -0.00677 -0.00679 1.93666 D80 -1.19820 -0.00013 0.00000 -0.00881 -0.00883 -1.20703 D81 -0.00757 0.00001 0.00000 -0.00383 -0.00382 -0.01139 D82 3.13396 -0.00004 0.00000 -0.00587 -0.00586 3.12810 D83 -2.67798 -0.00002 0.00000 -0.00453 -0.00454 -2.68252 D84 0.46354 -0.00008 0.00000 -0.00657 -0.00658 0.45697 D85 -0.00623 -0.00006 0.00000 0.01353 0.01353 0.00731 D86 -1.85615 -0.00010 0.00000 0.00697 0.00697 -1.84918 D87 1.79002 -0.00011 0.00000 0.00835 0.00834 1.79835 D88 1.84708 0.00007 0.00000 0.01117 0.01117 1.85825 D89 -0.00284 0.00002 0.00000 0.00461 0.00461 0.00177 D90 -2.63986 0.00001 0.00000 0.00599 0.00597 -2.63389 D91 -1.80025 0.00003 0.00000 0.01328 0.01329 -1.78696 D92 2.63301 -0.00001 0.00000 0.00672 0.00673 2.63974 D93 -0.00401 -0.00002 0.00000 0.00810 0.00810 0.00409 D94 -1.76057 -0.00019 0.00000 -0.00002 -0.00004 -1.76061 D95 1.94764 -0.00016 0.00000 -0.00159 -0.00163 1.94600 D96 0.01531 -0.00004 0.00000 0.00134 0.00133 0.01665 D97 -3.12623 0.00000 0.00000 0.00295 0.00294 -3.12329 D98 -0.01710 0.00006 0.00000 0.00154 0.00155 -0.01554 D99 3.12253 0.00000 0.00000 -0.00034 -0.00033 3.12220 D100 -1.93421 -0.00007 0.00000 -0.00800 -0.00798 -1.94219 D101 0.01238 -0.00005 0.00000 -0.00397 -0.00397 0.00841 D102 2.68448 -0.00005 0.00000 -0.00557 -0.00557 2.67891 D103 1.20987 0.00000 0.00000 -0.00561 -0.00559 1.20428 D104 -3.12673 0.00002 0.00000 -0.00157 -0.00158 -3.12831 D105 -0.45463 0.00003 0.00000 -0.00318 -0.00318 -0.45781 D106 -1.42183 0.00026 0.00000 0.00439 0.00440 -1.41743 D107 -1.94621 0.00003 0.00000 0.00156 0.00159 -1.94462 D108 2.28481 0.00025 0.00000 0.00611 0.00611 2.29093 D109 1.76043 0.00002 0.00000 0.00329 0.00331 1.76374 Item Value Threshold Converged? Maximum Force 0.001226 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.048961 0.001800 NO RMS Displacement 0.008734 0.001200 NO Predicted change in Energy=-1.685917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393401 1.354203 0.153834 2 6 0 -2.332773 0.700702 -0.643022 3 6 0 -2.333542 -0.695930 -0.648315 4 6 0 -1.395387 -1.356463 0.145583 5 6 0 -0.989393 -0.766870 1.451919 6 6 0 -0.985009 0.755101 1.455320 7 1 0 -1.235165 2.440521 0.053603 8 1 0 -2.943061 1.260391 -1.366304 9 1 0 -2.943705 -1.249494 -1.376380 10 1 0 -1.238146 -2.442121 0.038064 11 1 0 0.020248 -1.155120 1.757224 12 1 0 -1.717558 -1.136374 2.227433 13 1 0 0.028268 1.135947 1.758026 14 1 0 -1.707287 1.125270 2.236019 15 6 0 0.262664 0.706388 -1.088692 16 6 0 1.398110 1.144966 -0.232468 17 8 0 2.053594 0.007446 0.280883 18 6 0 1.401791 -1.134850 -0.226462 19 6 0 0.265798 -0.704438 -1.086277 20 1 0 -0.100342 1.345393 -1.897169 21 8 0 1.858271 2.225483 0.099876 22 8 0 1.866134 -2.212095 0.110605 23 1 0 -0.090594 -1.349700 -1.892996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394440 0.000000 3 C 2.393816 1.396642 0.000000 4 C 2.710679 2.394268 1.395247 0.000000 5 C 2.519365 2.889154 2.494544 1.489618 0.000000 6 C 1.489823 2.494487 2.889518 2.518437 1.521982 7 H 1.102348 2.171865 3.396534 3.801475 3.507570 8 H 2.172802 1.099473 2.171224 3.395441 3.983589 9 H 3.394737 2.171248 1.099459 2.173731 3.471532 10 H 3.801261 3.396973 2.172601 1.102243 2.206202 11 H 3.296356 3.839526 3.396734 2.154518 1.123977 12 H 3.256972 3.463070 2.973778 2.118096 1.126135 13 H 2.154579 3.395435 3.837238 3.292244 2.179461 14 H 2.118119 2.976637 3.468191 3.259786 2.170341 15 C 2.169351 2.633428 2.983406 2.920260 3.192622 16 C 2.825870 3.779604 4.181753 3.768779 3.491768 17 O 3.702927 4.535903 4.539285 3.711337 3.351217 18 C 3.762061 4.182073 3.784617 2.830501 2.944509 19 C 2.920414 2.987217 2.635992 2.168445 2.832285 20 H 2.424602 2.640504 3.273197 3.626293 4.058135 21 O 3.366810 4.521249 5.163888 4.839288 4.346422 22 O 4.831658 5.165574 4.529018 3.372069 3.470135 23 H 3.632894 3.285415 2.647162 2.420400 3.512263 6 7 8 9 10 6 C 0.000000 7 H 2.206361 0.000000 8 H 3.471434 2.515105 0.000000 9 H 3.984146 4.310472 2.509905 0.000000 10 H 3.506412 4.882668 4.311332 2.516336 0.000000 11 H 2.179594 4.172172 4.936833 4.314325 2.489063 12 H 2.170361 4.213362 4.490133 3.808373 2.593867 13 H 1.124013 2.490629 4.313435 4.934314 4.167091 14 H 1.126145 2.591471 3.810791 4.496406 4.216323 15 C 2.833911 2.560380 3.265067 3.766834 3.665395 16 C 2.946163 2.948633 4.488282 5.088549 4.459846 17 O 3.342363 4.097248 5.408295 5.412893 4.110339 18 C 3.478091 4.451432 5.090595 4.496531 2.957736 19 C 3.186610 3.666467 3.773029 3.268357 2.558424 20 H 3.517139 2.508514 2.893112 3.884504 4.402839 21 O 3.476131 3.101246 5.112130 6.108499 5.601620 22 O 4.329148 5.591792 6.112919 5.125649 3.113636 23 H 4.054799 4.411924 3.902122 2.901238 2.497850 11 12 13 14 15 11 H 0.000000 12 H 1.800393 0.000000 13 H 2.291081 2.903739 0.000000 14 H 2.900655 2.261684 1.800206 0.000000 15 C 3.409283 4.279455 2.888470 3.887141 0.000000 16 C 3.338828 4.578538 2.416322 3.967027 1.488190 17 O 2.768689 4.395335 2.749074 4.383641 2.360441 18 C 2.417453 3.968871 3.313800 4.564900 2.330494 19 C 2.889447 3.885993 3.396100 4.275341 1.410831 20 H 4.429638 5.078081 3.663449 4.440042 1.092583 21 O 4.189702 5.349312 2.699159 4.299625 2.503258 22 O 2.689953 4.298952 4.159462 5.331484 3.539346 23 H 3.657083 4.435139 4.418431 5.078183 2.235888 16 17 18 19 20 16 C 0.000000 17 O 1.409659 0.000000 18 C 2.279826 1.409640 0.000000 19 C 2.330539 2.360533 1.488293 0.000000 20 H 2.248724 3.342671 3.346530 2.234594 0.000000 21 O 1.220539 2.233966 3.406861 3.539401 2.932390 22 O 3.406846 2.233942 1.220527 2.503324 4.533641 23 H 3.346185 3.341427 2.247378 1.092783 2.695114 21 22 23 21 O 0.000000 22 O 4.437597 0.000000 23 H 4.533381 2.930346 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 -1.364117 1.357172 0.142436 2 6 0 -2.303959 0.709686 -0.658763 3 6 0 -2.309921 -0.686910 -0.668452 4 6 0 -1.376185 -1.353429 0.125653 5 6 0 -0.971205 -0.769457 1.434825 6 6 0 -0.961156 0.752469 1.443025 7 1 0 -1.201588 2.443200 0.046010 8 1 0 -2.910381 1.273916 -1.381770 9 1 0 -2.920354 -1.235904 -1.399744 10 1 0 -1.222728 -2.439324 0.015104 11 1 0 0.036230 -1.162430 1.741372 12 1 0 -1.702642 -1.138670 2.207392 13 1 0 0.052787 1.128576 1.749401 14 1 0 -1.683963 1.122882 2.223118 15 6 0 0.292566 0.707077 -1.098072 16 6 0 1.427534 1.138724 -0.237702 17 8 0 2.077512 -0.002841 0.273667 18 6 0 1.422703 -1.141097 -0.238860 19 6 0 0.290437 -0.703751 -1.100088 20 1 0 -0.066070 1.349966 -1.905420 21 8 0 1.890902 2.216466 0.099162 22 8 0 1.882200 -2.221121 0.095950 23 1 0 -0.066377 -1.345144 -1.909702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201830 0.8807502 0.6753020 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5517614168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004075 0.000683 0.003613 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504183627218E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9989 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 0.000506628 0.000077246 -0.000016263 2 6 -0.000238110 -0.000588978 -0.000245049 3 6 0.000289618 0.000132648 0.000263788 4 6 -0.000027319 0.000240815 -0.000564159 5 6 -0.000029036 0.000033733 0.000022962 6 6 -0.000007693 0.000151368 0.000086250 7 1 0.000064213 -0.000047930 0.000034726 8 1 -0.000038672 -0.000012844 -0.000002955 9 1 -0.000004474 -0.000004545 0.000051266 10 1 -0.000013148 -0.000000749 0.000027659 11 1 0.000023187 -0.000036430 -0.000014833 12 1 -0.000016066 0.000006503 0.000017158 13 1 0.000025203 0.000043699 -0.000026486 14 1 -0.000027790 -0.000023375 0.000008537 15 6 -0.000219818 -0.000198795 0.000279628 16 6 -0.000088211 -0.000095505 -0.000041049 17 8 -0.000045198 0.000000636 0.000015963 18 6 0.000084566 0.000169758 -0.000202858 19 6 -0.000370736 -0.000059487 0.000293211 20 1 0.000102355 0.000007988 -0.000007567 21 8 0.000003903 -0.000001882 -0.000005137 22 8 -0.000029378 -0.000022214 0.000070287 23 1 0.000055973 0.000228340 -0.000045078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588978 RMS 0.000165634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356480 RMS 0.000063764 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 14 15 16 17 18 19 20 21 23 24 26 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 --- -0.05552 0.00112 0.00280 0.00630 0.00790 Eigenvalues --- 0.00903 0.01165 0.01188 0.01358 0.01684 Eigenvalues --- 0.01716 0.02066 0.02167 0.02850 0.02915 Eigenvalues --- 0.03057 0.03279 0.03295 0.03365 0.03393 Eigenvalues --- 0.03459 0.03790 0.04300 0.04498 0.04897 Eigenvalues --- 0.05539 0.06134 0.06529 0.06970 0.07124 Eigenvalues --- 0.07295 0.08529 0.10048 0.10258 0.10480 Eigenvalues --- 0.11947 0.13893 0.14894 0.16889 0.23314 Eigenvalues --- 0.25337 0.25889 0.28785 0.30345 0.32006 Eigenvalues --- 0.32086 0.33530 0.33791 0.34581 0.34823 Eigenvalues --- 0.35445 0.36424 0.37306 0.37513 0.38048 Eigenvalues --- 0.40871 0.40923 0.43721 0.50232 0.57843 Eigenvalues --- 0.67641 1.18452 1.192881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R14 R5 D92 1 0.45699 0.43620 0.24068 0.22547 0.16293 D90 D108 D39 D83 R1 1 -0.14730 -0.13790 -0.12987 -0.12962 -0.12605 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05934 -0.12605 -0.00036 -0.05552 2 R2 0.02287 -0.00779 -0.00006 0.00112 3 R3 0.00671 -0.00917 -0.00003 0.00280 4 R4 -0.25730 0.45699 0.00002 0.00630 5 R5 0.05425 0.22547 -0.00001 0.00790 6 R6 -0.02752 0.06942 0.00000 0.00903 7 R7 -0.00269 0.00346 0.00002 0.01165 8 R8 0.03890 -0.06987 0.00000 0.01188 9 R9 -0.00269 0.00256 -0.00006 0.01358 10 R10 0.22606 0.06630 0.00000 0.01684 11 R11 0.01645 -0.01670 -0.00002 0.01716 12 R12 0.00675 -0.00184 0.00004 0.02066 13 R13 -0.25974 0.43620 0.00000 0.02167 14 R14 0.08019 0.24068 -0.00008 0.02850 15 R15 0.00029 0.00752 -0.00002 0.02915 16 R16 -0.00163 -0.00016 0.00000 0.03057 17 R17 -0.00276 0.00158 0.00006 0.03279 18 R18 -0.00164 -0.00012 0.00000 0.03295 19 R19 -0.00277 0.00297 -0.00003 0.03365 20 R20 0.00571 -0.00191 -0.00002 0.03393 21 R21 0.05965 -0.11666 0.00000 0.03459 22 R22 0.01438 -0.01956 -0.00002 0.03790 23 R23 0.00051 0.00756 -0.00002 0.04300 24 R24 0.00043 -0.00089 0.00001 0.04498 25 R25 0.00071 0.00533 0.00001 0.04897 26 R26 0.00610 -0.00393 -0.00004 0.05539 27 R27 0.00044 -0.00114 -0.00002 0.06134 28 R28 0.01839 -0.01236 -0.00001 0.06529 29 A1 -0.04771 0.02248 -0.00001 0.06970 30 A2 -0.01091 0.01704 -0.00001 0.07124 31 A3 0.07120 -0.04657 -0.00001 0.07295 32 A4 0.06475 -0.03237 -0.00014 0.08529 33 A5 -0.00306 0.01590 -0.00015 0.10048 34 A6 0.05532 -0.05089 0.00003 0.10258 35 A7 0.05517 -0.08021 0.00000 0.10480 36 A8 0.02851 -0.04269 -0.00001 0.11947 37 A9 0.03046 -0.02019 -0.00001 0.13893 38 A10 -0.02727 0.02726 0.00003 0.14894 39 A11 -0.00115 0.00900 0.00005 0.16889 40 A12 0.03192 -0.03464 -0.00010 0.23314 41 A13 -0.00710 0.01745 0.00011 0.25337 42 A14 0.03279 -0.01149 0.00006 0.25889 43 A15 -0.02544 -0.00305 0.00018 0.28785 44 A16 -0.02255 -0.00154 0.00001 0.30345 45 A17 0.07059 -0.03917 0.00000 0.32006 46 A18 -0.04585 0.02441 0.00003 0.32086 47 A19 -0.01614 0.03157 -0.00018 0.33530 48 A20 0.07017 -0.05835 -0.00004 0.33791 49 A21 -0.00032 0.00005 -0.00004 0.34581 50 A22 0.06368 -0.04033 -0.00014 0.34823 51 A23 0.06295 -0.06924 0.00013 0.35445 52 A24 0.02236 -0.04140 -0.00003 0.36424 53 A25 0.02782 -0.01204 0.00007 0.37306 54 A26 -0.01836 0.00946 -0.00008 0.37513 55 A27 0.00114 -0.00041 0.00007 0.38048 56 A28 0.00511 -0.01286 -0.00008 0.40871 57 A29 0.00376 0.01115 0.00001 0.40923 58 A30 0.00522 -0.01671 0.00041 0.43721 59 A31 0.00472 0.00843 0.00023 0.50232 60 A32 -0.01152 0.02283 -0.00013 0.57843 61 A33 -0.00208 -0.00159 -0.00045 0.67641 62 A34 0.00424 -0.01701 -0.00002 1.18452 63 A35 0.00113 0.00347 -0.00001 1.19288 64 A36 0.00364 -0.01711 0.000001000.00000 65 A37 0.00589 0.00770 0.000001000.00000 66 A38 -0.00246 -0.04031 0.000001000.00000 67 A39 0.00884 -0.00945 0.000001000.00000 68 A40 0.15023 -0.09406 0.000001000.00000 69 A41 -0.00808 0.01086 0.000001000.00000 70 A42 -0.00254 0.02833 0.000001000.00000 71 A43 -0.07461 0.03679 0.000001000.00000 72 A44 0.00366 -0.00990 0.000001000.00000 73 A45 -0.00333 0.00575 0.000001000.00000 74 A46 -0.00034 0.00417 0.000001000.00000 75 A47 0.00962 -0.01032 0.000001000.00000 76 A48 0.00427 -0.02086 0.000001000.00000 77 A49 -0.00067 0.00890 0.000001000.00000 78 A50 -0.00363 0.01197 0.000001000.00000 79 A51 -0.00006 -0.00841 0.000001000.00000 80 A52 -0.00920 -0.05316 0.000001000.00000 81 A53 0.16420 -0.07732 0.000001000.00000 82 A54 -0.00941 0.03100 0.000001000.00000 83 A55 -0.07551 0.01867 0.000001000.00000 84 A56 -0.00048 0.02212 0.000001000.00000 85 A57 -0.14811 0.12389 0.000001000.00000 86 A58 -0.12677 0.07203 0.000001000.00000 87 A59 -0.16050 0.10729 0.000001000.00000 88 D1 -0.14201 0.10171 0.000001000.00000 89 D2 -0.16833 0.09429 0.000001000.00000 90 D3 0.03114 -0.05684 0.000001000.00000 91 D4 0.00482 -0.06426 0.000001000.00000 92 D5 -0.04368 0.01869 0.000001000.00000 93 D6 -0.07000 0.01127 0.000001000.00000 94 D7 -0.04971 -0.00722 0.000001000.00000 95 D8 -0.07602 -0.01464 0.000001000.00000 96 D9 0.14039 -0.10790 0.000001000.00000 97 D10 0.13178 -0.08770 0.000001000.00000 98 D11 0.14004 -0.08884 0.000001000.00000 99 D12 -0.02630 0.04383 0.000001000.00000 100 D13 -0.03491 0.06402 0.000001000.00000 101 D14 -0.02664 0.06288 0.000001000.00000 102 D15 0.03549 -0.02808 0.000001000.00000 103 D16 0.02688 -0.00788 0.000001000.00000 104 D17 0.03514 -0.00902 0.000001000.00000 105 D18 0.04633 -0.01925 0.000001000.00000 106 D19 0.03772 0.00094 0.000001000.00000 107 D20 0.04599 -0.00020 0.000001000.00000 108 D21 0.02470 0.00512 0.000001000.00000 109 D22 0.01756 -0.00208 0.000001000.00000 110 D23 -0.00135 -0.00183 0.000001000.00000 111 D24 0.00081 0.00945 0.000001000.00000 112 D25 -0.00632 0.00225 0.000001000.00000 113 D26 -0.02523 0.00250 0.000001000.00000 114 D27 0.01876 0.00219 0.000001000.00000 115 D28 0.01162 -0.00500 0.000001000.00000 116 D29 -0.00729 -0.00476 0.000001000.00000 117 D30 -0.03173 0.01458 0.000001000.00000 118 D31 -0.02509 -0.00653 0.000001000.00000 119 D32 0.00396 -0.01655 0.000001000.00000 120 D33 -0.00358 0.02166 0.000001000.00000 121 D34 -0.02213 -0.00759 0.000001000.00000 122 D35 0.05976 -0.06164 0.000001000.00000 123 D36 0.01933 0.03344 0.000001000.00000 124 D37 0.00078 0.00418 0.000001000.00000 125 D38 0.08266 -0.04986 0.000001000.00000 126 D39 0.14887 -0.12987 0.000001000.00000 127 D40 -0.02498 0.02631 0.000001000.00000 128 D41 0.04121 -0.05256 0.000001000.00000 129 D42 0.17307 -0.10150 0.000001000.00000 130 D43 -0.00078 0.05468 0.000001000.00000 131 D44 0.06541 -0.02419 0.000001000.00000 132 D45 0.11280 -0.04656 0.000001000.00000 133 D46 0.16506 -0.07197 0.000001000.00000 134 D47 -0.13813 0.11750 0.000001000.00000 135 D48 -0.13041 0.09616 0.000001000.00000 136 D49 -0.13945 0.09352 0.000001000.00000 137 D50 0.03104 -0.03866 0.000001000.00000 138 D51 0.03875 -0.06000 0.000001000.00000 139 D52 0.02972 -0.06263 0.000001000.00000 140 D53 -0.02896 0.03070 0.000001000.00000 141 D54 -0.02125 0.00936 0.000001000.00000 142 D55 -0.03028 0.00673 0.000001000.00000 143 D56 -0.04428 0.01893 0.000001000.00000 144 D57 -0.03656 -0.00241 0.000001000.00000 145 D58 -0.04559 -0.00505 0.000001000.00000 146 D59 -0.00317 -0.00457 0.000001000.00000 147 D60 -0.01720 0.00518 0.000001000.00000 148 D61 0.01354 0.00767 0.000001000.00000 149 D62 0.01753 -0.00971 0.000001000.00000 150 D63 0.00350 0.00004 0.000001000.00000 151 D64 0.03424 0.00253 0.000001000.00000 152 D65 -0.00353 0.01104 0.000001000.00000 153 D66 -0.01755 0.02079 0.000001000.00000 154 D67 0.01319 0.02328 0.000001000.00000 155 D68 0.03477 0.01227 0.000001000.00000 156 D69 0.00369 0.03318 0.000001000.00000 157 D70 -0.00220 0.00365 0.000001000.00000 158 D71 0.00811 -0.01371 0.000001000.00000 159 D72 -0.00173 -0.01509 0.000001000.00000 160 D73 -0.01128 0.01866 0.000001000.00000 161 D74 -0.00096 0.00130 0.000001000.00000 162 D75 -0.01081 -0.00009 0.000001000.00000 163 D76 -0.00044 0.02550 0.000001000.00000 164 D77 0.00988 0.00814 0.000001000.00000 165 D78 0.00003 0.00676 0.000001000.00000 166 D79 0.00700 -0.00039 0.000001000.00000 167 D80 0.00332 0.01032 0.000001000.00000 168 D81 0.00078 0.02254 0.000001000.00000 169 D82 -0.00290 0.03324 0.000001000.00000 170 D83 0.18240 -0.12962 0.000001000.00000 171 D84 0.17872 -0.11891 0.000001000.00000 172 D85 -0.00986 -0.00208 0.000001000.00000 173 D86 0.00446 0.04827 0.000001000.00000 174 D87 0.17162 -0.10261 0.000001000.00000 175 D88 -0.01237 -0.04677 0.000001000.00000 176 D89 0.00195 0.00359 0.000001000.00000 177 D90 0.16911 -0.14730 0.000001000.00000 178 D91 -0.18018 0.11257 0.000001000.00000 179 D92 -0.16587 0.16293 0.000001000.00000 180 D93 0.00129 0.01204 0.000001000.00000 181 D94 -0.08668 0.10013 0.000001000.00000 182 D95 0.10702 -0.07475 0.000001000.00000 183 D96 -0.00318 -0.04063 0.000001000.00000 184 D97 -0.00027 -0.04908 0.000001000.00000 185 D98 0.00441 0.04293 0.000001000.00000 186 D99 -0.00166 0.04386 0.000001000.00000 187 D100 0.00254 -0.00784 0.000001000.00000 188 D101 -0.00407 -0.02860 0.000001000.00000 189 D102 -0.18560 0.11045 0.000001000.00000 190 D103 0.01022 -0.00898 0.000001000.00000 191 D104 0.00360 -0.02974 0.000001000.00000 192 D105 -0.17792 0.10931 0.000001000.00000 193 D106 -0.11329 0.03321 0.000001000.00000 194 D107 -0.10688 0.06570 0.000001000.00000 195 D108 0.08037 -0.13790 0.000001000.00000 196 D109 0.08679 -0.10542 0.000001000.00000 RFO step: Lambda0=2.307878162D-06 Lambda=-5.81176446D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00502408 RMS(Int)= 0.00001272 Iteration 2 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63511 0.00036 0.00000 -0.00005 -0.00005 2.63506 R2 2.81536 -0.00008 0.00000 -0.00020 -0.00019 2.81516 R3 2.08314 -0.00004 0.00000 -0.00020 -0.00020 2.08293 R4 4.09948 -0.00022 0.00000 0.00143 0.00142 4.10090 R5 4.58183 -0.00009 0.00000 -0.00293 -0.00293 4.57890 R6 2.63927 -0.00036 0.00000 0.00008 0.00008 2.63935 R7 2.07770 0.00002 0.00000 0.00003 0.00003 2.07773 R8 2.63663 -0.00033 0.00000 -0.00130 -0.00130 2.63534 R9 2.07768 -0.00003 0.00000 0.00005 0.00005 2.07773 R10 5.00241 -0.00009 0.00000 -0.00702 -0.00702 4.99539 R11 2.81497 0.00008 0.00000 0.00022 0.00022 2.81519 R12 2.08294 0.00000 0.00000 0.00003 0.00003 2.08296 R13 4.09777 -0.00015 0.00000 0.00367 0.00366 4.10143 R14 4.57389 -0.00009 0.00000 0.00734 0.00734 4.58124 R15 2.87613 0.00000 0.00000 0.00011 0.00011 2.87624 R16 2.12401 0.00003 0.00000 0.00007 0.00007 2.12408 R17 2.12809 0.00002 0.00000 0.00004 0.00004 2.12813 R18 2.12408 0.00003 0.00000 -0.00002 -0.00002 2.12405 R19 2.12810 0.00002 0.00000 0.00006 0.00006 2.12817 R20 2.81227 -0.00012 0.00000 0.00005 0.00005 2.81232 R21 2.66608 -0.00026 0.00000 -0.00097 -0.00097 2.66511 R22 2.06468 -0.00001 0.00000 -0.00014 -0.00013 2.06455 R23 2.66387 -0.00007 0.00000 -0.00004 -0.00004 2.66383 R24 2.30649 0.00000 0.00000 0.00000 0.00000 2.30649 R25 2.66383 -0.00006 0.00000 -0.00001 -0.00001 2.66382 R26 2.81247 -0.00006 0.00000 -0.00030 -0.00030 2.81217 R27 2.30646 0.00003 0.00000 0.00002 0.00002 2.30648 R28 2.06506 -0.00006 0.00000 -0.00021 -0.00020 2.06486 A1 2.08911 -0.00002 0.00000 -0.00028 -0.00027 2.08884 A2 2.10200 0.00007 0.00000 0.00062 0.00062 2.10262 A3 1.61782 -0.00002 0.00000 0.00100 0.00099 1.61881 A4 1.44463 0.00000 0.00000 0.00415 0.00415 1.44877 A5 2.02235 -0.00005 0.00000 -0.00004 -0.00004 2.02231 A6 1.74265 0.00003 0.00000 -0.00077 -0.00076 1.74189 A7 2.20350 0.00004 0.00000 -0.00115 -0.00116 2.20234 A8 1.70381 0.00000 0.00000 -0.00101 -0.00101 1.70280 A9 1.42034 0.00000 0.00000 -0.00373 -0.00373 1.41661 A10 2.06143 -0.00002 0.00000 0.00014 0.00014 2.06156 A11 2.10748 0.00004 0.00000 0.00025 0.00025 2.10773 A12 2.10163 -0.00002 0.00000 -0.00030 -0.00030 2.10133 A13 2.06109 0.00007 0.00000 0.00040 0.00040 2.06149 A14 2.10168 -0.00005 0.00000 -0.00025 -0.00026 2.10143 A15 1.82170 -0.00003 0.00000 -0.00334 -0.00336 1.81834 A16 2.10783 -0.00002 0.00000 -0.00012 -0.00012 2.10771 A17 1.60532 0.00002 0.00000 -0.00155 -0.00155 1.60377 A18 2.08849 0.00002 0.00000 0.00064 0.00064 2.08913 A19 2.10216 -0.00002 0.00000 0.00071 0.00071 2.10287 A20 1.62033 0.00007 0.00000 -0.00225 -0.00226 1.61807 A21 2.02251 -0.00002 0.00000 -0.00035 -0.00035 2.02216 A22 1.74201 -0.00005 0.00000 0.00009 0.00010 1.74211 A23 2.20258 -0.00006 0.00000 0.00002 0.00001 2.20259 A24 1.70264 0.00002 0.00000 -0.00029 -0.00029 1.70235 A25 1.41384 0.00003 0.00000 0.00336 0.00337 1.41721 A26 1.98072 0.00002 0.00000 0.00056 0.00055 1.98127 A27 1.92443 -0.00003 0.00000 -0.00027 -0.00027 1.92416 A28 1.87320 0.00000 0.00000 -0.00015 -0.00014 1.87306 A29 1.92008 0.00000 0.00000 0.00013 0.00013 1.92021 A30 1.90545 -0.00001 0.00000 -0.00027 -0.00026 1.90518 A31 1.85504 0.00001 0.00000 -0.00005 -0.00005 1.85499 A32 1.98164 -0.00011 0.00000 -0.00032 -0.00033 1.98131 A33 1.92424 -0.00001 0.00000 0.00004 0.00004 1.92428 A34 1.87299 0.00006 0.00000 -0.00010 -0.00010 1.87289 A35 1.91987 0.00007 0.00000 0.00042 0.00041 1.92028 A36 1.90541 0.00001 0.00000 -0.00031 -0.00030 1.90510 A37 1.85471 -0.00001 0.00000 0.00030 0.00030 1.85501 A38 1.73646 -0.00007 0.00000 0.00248 0.00248 1.73894 A39 1.87479 0.00004 0.00000 0.00058 0.00056 1.87535 A40 1.56634 0.00006 0.00000 -0.00224 -0.00224 1.56410 A41 1.86714 0.00006 0.00000 -0.00013 -0.00013 1.86701 A42 2.10235 0.00000 0.00000 -0.00077 -0.00077 2.10158 A43 2.19797 -0.00007 0.00000 0.00065 0.00065 2.19862 A44 1.90338 0.00000 0.00000 0.00002 0.00002 1.90340 A45 2.35352 0.00000 0.00000 0.00001 0.00001 2.35353 A46 2.02629 0.00000 0.00000 -0.00003 -0.00003 2.02625 A47 1.88371 -0.00006 0.00000 -0.00013 -0.00013 1.88358 A48 1.90341 0.00002 0.00000 -0.00019 -0.00019 1.90322 A49 2.02629 -0.00002 0.00000 0.00005 0.00005 2.02634 A50 2.35348 0.00000 0.00000 0.00015 0.00015 2.35362 A51 1.87544 0.00000 0.00000 -0.00049 -0.00051 1.87493 A52 1.74120 0.00002 0.00000 -0.00354 -0.00353 1.73767 A53 1.56278 0.00004 0.00000 0.00225 0.00225 1.56503 A54 1.86699 -0.00002 0.00000 0.00043 0.00043 1.86742 A55 2.19998 -0.00003 0.00000 -0.00120 -0.00120 2.19878 A56 2.09978 0.00002 0.00000 0.00150 0.00150 2.10128 A57 1.10779 -0.00007 0.00000 0.00196 0.00195 1.10975 A58 1.35246 -0.00004 0.00000 0.00195 0.00194 1.35440 A59 1.11040 -0.00003 0.00000 -0.00140 -0.00140 1.10899 D1 -0.60061 -0.00005 0.00000 0.00054 0.00054 -0.60007 D2 2.71054 -0.00004 0.00000 -0.00002 -0.00002 2.71052 D3 2.94947 -0.00003 0.00000 -0.00028 -0.00029 2.94918 D4 -0.02256 -0.00002 0.00000 -0.00085 -0.00085 -0.02341 D5 1.19603 -0.00003 0.00000 0.00020 0.00019 1.19622 D6 -1.77600 -0.00002 0.00000 -0.00037 -0.00037 -1.77637 D7 1.63111 -0.00001 0.00000 0.00169 0.00168 1.63279 D8 -1.34092 0.00000 0.00000 0.00113 0.00112 -1.33980 D9 0.57172 -0.00001 0.00000 0.00309 0.00309 0.57480 D10 2.73493 -0.00001 0.00000 0.00343 0.00342 2.73835 D11 -1.53545 0.00001 0.00000 0.00375 0.00375 -1.53171 D12 -2.96036 0.00000 0.00000 0.00403 0.00404 -2.95632 D13 -0.79715 0.00000 0.00000 0.00437 0.00437 -0.79278 D14 1.21565 0.00002 0.00000 0.00469 0.00469 1.22035 D15 -1.15361 0.00000 0.00000 0.00244 0.00245 -1.15116 D16 1.00960 0.00001 0.00000 0.00278 0.00279 1.01239 D17 3.02241 0.00002 0.00000 0.00310 0.00311 3.02551 D18 -1.23997 -0.00002 0.00000 -0.00183 -0.00182 -1.24179 D19 0.92325 -0.00001 0.00000 -0.00149 -0.00149 0.92176 D20 2.93605 0.00000 0.00000 -0.00117 -0.00116 2.93488 D21 -2.98474 0.00005 0.00000 0.00695 0.00695 -2.97779 D22 -1.04271 0.00009 0.00000 0.00798 0.00798 -1.03473 D23 1.18878 0.00005 0.00000 0.00793 0.00793 1.19672 D24 -0.87695 0.00003 0.00000 0.00678 0.00677 -0.87018 D25 1.06507 0.00007 0.00000 0.00781 0.00781 1.07288 D26 -2.98662 0.00003 0.00000 0.00776 0.00776 -2.97886 D27 1.18320 -0.00002 0.00000 0.00628 0.00628 1.18948 D28 3.12522 0.00002 0.00000 0.00731 0.00731 3.13253 D29 -0.92647 -0.00002 0.00000 0.00726 0.00726 -0.91921 D30 -1.93526 0.00005 0.00000 0.00685 0.00685 -1.92840 D31 0.18972 0.00004 0.00000 0.00940 0.00940 0.19911 D32 2.21180 -0.00002 0.00000 0.00637 0.00638 2.21818 D33 0.00151 -0.00001 0.00000 -0.00144 -0.00144 0.00007 D34 -2.97164 0.00000 0.00000 -0.00158 -0.00158 -2.97322 D35 -1.20785 -0.00002 0.00000 -0.00573 -0.00573 -1.21358 D36 2.97414 -0.00002 0.00000 -0.00082 -0.00083 2.97331 D37 0.00098 0.00000 0.00000 -0.00096 -0.00096 0.00002 D38 1.76477 -0.00002 0.00000 -0.00511 -0.00511 1.75966 D39 0.60092 0.00004 0.00000 -0.00151 -0.00151 0.59941 D40 -2.94998 0.00000 0.00000 0.00120 0.00121 -2.94878 D41 -1.19636 0.00005 0.00000 -0.00040 -0.00040 -1.19675 D42 -2.70973 0.00002 0.00000 -0.00139 -0.00139 -2.71112 D43 0.02255 -0.00002 0.00000 0.00132 0.00133 0.02388 D44 1.77618 0.00003 0.00000 -0.00027 -0.00027 1.77591 D45 0.96348 0.00014 0.00000 0.00826 0.00825 0.97174 D46 3.09504 0.00008 0.00000 0.00681 0.00682 3.10186 D47 -0.57817 -0.00005 0.00000 0.00516 0.00515 -0.57302 D48 -2.74115 -0.00005 0.00000 0.00478 0.00479 -2.73636 D49 1.52862 -0.00004 0.00000 0.00506 0.00507 1.53369 D50 2.95468 -0.00001 0.00000 0.00233 0.00233 2.95701 D51 0.79170 -0.00001 0.00000 0.00196 0.00196 0.79366 D52 -1.22172 0.00000 0.00000 0.00224 0.00224 -1.21947 D53 1.14956 0.00001 0.00000 0.00272 0.00271 1.15227 D54 -1.01342 0.00000 0.00000 0.00235 0.00234 -1.01107 D55 -3.02683 0.00001 0.00000 0.00263 0.00263 -3.02421 D56 1.24364 0.00000 0.00000 -0.00202 -0.00202 1.24161 D57 -0.91934 0.00000 0.00000 -0.00239 -0.00239 -0.92173 D58 -2.93275 0.00001 0.00000 -0.00211 -0.00211 -2.93487 D59 1.02973 0.00001 0.00000 0.00791 0.00791 1.03763 D60 2.97370 0.00000 0.00000 0.00679 0.00679 2.98049 D61 -1.20268 0.00003 0.00000 0.00843 0.00843 -1.19425 D62 -1.07789 -0.00002 0.00000 0.00775 0.00775 -1.07014 D63 0.86608 -0.00004 0.00000 0.00663 0.00663 0.87272 D64 2.97289 -0.00001 0.00000 0.00827 0.00827 2.98116 D65 -3.13774 0.00000 0.00000 0.00817 0.00817 -3.12957 D66 -1.19377 -0.00001 0.00000 0.00705 0.00705 -1.18672 D67 0.91303 0.00002 0.00000 0.00870 0.00869 0.92173 D68 -0.20649 0.00000 0.00000 0.01018 0.01017 -0.19632 D69 -2.22381 0.00001 0.00000 0.00814 0.00813 -2.21568 D70 0.00455 -0.00002 0.00000 -0.00565 -0.00565 -0.00110 D71 -2.16104 0.00003 0.00000 -0.00578 -0.00578 -2.16682 D72 2.09336 -0.00001 0.00000 -0.00620 -0.00620 2.08716 D73 2.16989 -0.00003 0.00000 -0.00549 -0.00550 2.16439 D74 0.00430 0.00001 0.00000 -0.00563 -0.00563 -0.00132 D75 -2.02448 -0.00003 0.00000 -0.00605 -0.00605 -2.03053 D76 -2.08397 -0.00002 0.00000 -0.00563 -0.00564 -2.08960 D77 2.03363 0.00002 0.00000 -0.00577 -0.00577 2.02786 D78 0.00485 -0.00002 0.00000 -0.00619 -0.00619 -0.00134 D79 1.93666 0.00002 0.00000 0.00329 0.00328 1.93994 D80 -1.20703 0.00001 0.00000 0.00267 0.00266 -1.20437 D81 -0.01139 -0.00001 0.00000 0.00172 0.00172 -0.00967 D82 3.12810 -0.00002 0.00000 0.00110 0.00110 3.12920 D83 -2.68252 0.00004 0.00000 0.00197 0.00197 -2.68056 D84 0.45697 0.00003 0.00000 0.00135 0.00135 0.45831 D85 0.00731 0.00004 0.00000 -0.00897 -0.00897 -0.00166 D86 -1.84918 0.00003 0.00000 -0.00497 -0.00497 -1.85414 D87 1.79835 0.00008 0.00000 -0.00697 -0.00697 1.79138 D88 1.85825 0.00000 0.00000 -0.00600 -0.00600 1.85225 D89 0.00177 -0.00001 0.00000 -0.00200 -0.00200 -0.00023 D90 -2.63389 0.00004 0.00000 -0.00400 -0.00400 -2.63789 D91 -1.78696 -0.00003 0.00000 -0.00678 -0.00677 -1.79373 D92 2.63974 -0.00004 0.00000 -0.00277 -0.00277 2.63697 D93 0.00409 0.00001 0.00000 -0.00478 -0.00478 -0.00069 D94 -1.76061 0.00005 0.00000 -0.00146 -0.00147 -1.76209 D95 1.94600 0.00007 0.00000 -0.00083 -0.00085 1.94516 D96 0.01665 0.00003 0.00000 -0.00068 -0.00069 0.01596 D97 -3.12329 0.00004 0.00000 -0.00019 -0.00020 -3.12348 D98 -0.01554 -0.00003 0.00000 -0.00057 -0.00056 -0.01610 D99 3.12220 0.00000 0.00000 0.00080 0.00081 3.12301 D100 -1.94219 0.00003 0.00000 0.00346 0.00347 -1.93872 D101 0.00841 0.00003 0.00000 0.00165 0.00165 0.01006 D102 2.67891 -0.00003 0.00000 0.00260 0.00261 2.68152 D103 1.20428 -0.00002 0.00000 0.00173 0.00174 1.20602 D104 -3.12831 -0.00002 0.00000 -0.00008 -0.00008 -3.12839 D105 -0.45781 -0.00008 0.00000 0.00087 0.00087 -0.45693 D106 -1.41743 -0.00009 0.00000 -0.00234 -0.00234 -1.41978 D107 -1.94462 -0.00002 0.00000 -0.00079 -0.00077 -1.94540 D108 2.29093 -0.00002 0.00000 -0.00417 -0.00417 2.28675 D109 1.76374 0.00005 0.00000 -0.00262 -0.00260 1.76113 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.022130 0.001800 NO RMS Displacement 0.005024 0.001200 NO Predicted change in Energy=-1.759613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396077 1.355029 0.151782 2 6 0 -2.333464 0.698147 -0.644587 3 6 0 -2.332336 -0.698533 -0.646453 4 6 0 -1.393810 -1.356005 0.148339 5 6 0 -0.986150 -0.762830 1.452662 6 6 0 -0.988232 0.759209 1.454827 7 1 0 -1.238646 2.441144 0.049298 8 1 0 -2.944150 1.254957 -1.369775 9 1 0 -2.942075 -1.254481 -1.373098 10 1 0 -1.234091 -2.441524 0.042947 11 1 0 0.026062 -1.146683 1.755137 12 1 0 -1.710297 -1.134524 2.230921 13 1 0 0.022488 1.145031 1.759726 14 1 0 -1.714468 1.126626 2.233197 15 6 0 0.264414 0.707646 -1.086366 16 6 0 1.399582 1.140261 -0.226702 17 8 0 2.053369 -0.000753 0.280966 18 6 0 1.400117 -1.139428 -0.232602 19 6 0 0.264747 -0.702667 -1.089759 20 1 0 -0.095364 1.351231 -1.892554 21 8 0 1.860955 2.218414 0.111586 22 8 0 1.862236 -2.219140 0.099631 23 1 0 -0.095297 -1.342772 -1.898818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394414 0.000000 3 C 2.393926 1.396682 0.000000 4 C 2.711038 2.393997 1.394559 0.000000 5 C 2.519059 2.889319 2.494522 1.489733 0.000000 6 C 1.489720 2.494176 2.889119 2.519035 1.522042 7 H 1.102240 2.172129 3.396735 3.801609 3.506941 8 H 2.172943 1.099488 2.171091 3.394901 3.983891 9 H 3.394837 2.171151 1.099487 2.173063 3.471641 10 H 3.801566 3.396890 2.172426 1.102256 2.206080 11 H 3.294206 3.837894 3.395661 2.154449 1.124014 12 H 3.258746 3.466347 2.975954 2.118104 1.126158 13 H 2.154509 3.395723 3.838440 3.295095 2.179810 14 H 2.117978 2.974625 3.464875 3.257747 2.170190 15 C 2.170103 2.635191 2.985628 2.921106 3.189494 16 C 2.829326 3.782291 4.181455 3.764976 3.483351 17 O 3.708573 4.537556 4.536675 3.706393 3.345490 18 C 3.766798 4.181631 3.781120 2.828083 2.945541 19 C 2.921280 2.985157 2.634650 2.170381 2.834126 20 H 2.423052 2.644434 3.279992 3.630473 4.056257 21 O 3.369764 4.525060 5.164001 4.834390 4.335010 22 O 4.836736 5.164138 4.523640 3.368859 3.473447 23 H 3.629755 3.278390 2.643446 2.424287 3.516016 6 7 8 9 10 6 C 0.000000 7 H 2.206156 0.000000 8 H 3.471277 2.515861 0.000000 9 H 3.983669 4.310746 2.509442 0.000000 10 H 3.506929 4.882675 4.310924 2.516240 0.000000 11 H 2.179772 4.169158 4.935090 4.313619 2.489215 12 H 2.170236 4.215132 4.494110 3.810593 2.592731 13 H 1.124000 2.489162 4.313560 4.935674 4.170096 14 H 1.126177 2.593026 3.809199 4.492445 4.214221 15 C 2.833627 2.560066 3.267224 3.770111 3.665806 16 C 2.945233 2.954441 4.493081 5.089106 4.454001 17 O 3.347660 4.105350 5.410818 5.409457 4.101391 18 C 3.486610 4.456796 5.089096 4.490947 2.951344 19 C 3.190918 3.666224 3.769314 3.266266 2.559914 20 H 3.514636 2.503157 2.897956 3.894013 4.407704 21 O 3.471519 3.108217 5.119738 6.110188 5.594555 22 O 4.339618 5.597879 6.109816 5.116728 3.104819 23 H 4.057412 4.406861 3.891536 2.896260 2.504907 11 12 13 14 15 11 H 0.000000 12 H 1.800406 0.000000 13 H 2.291722 2.901886 0.000000 14 H 2.902744 2.261155 1.800425 0.000000 15 C 3.401395 4.277554 2.889649 3.887289 0.000000 16 C 3.323305 4.570110 2.417087 3.968451 1.488214 17 O 2.756140 4.387818 2.761165 4.390762 2.360463 18 C 2.416441 3.967826 3.329562 4.573380 2.330325 19 C 2.889213 3.887701 3.404738 4.278510 1.410318 20 H 4.422665 5.078389 3.659994 4.437767 1.092512 21 O 4.170369 5.337380 2.692300 4.298475 2.503289 22 O 2.694883 4.299044 4.178305 5.342197 3.539167 23 H 3.661224 4.439182 4.425831 5.078700 2.234656 16 17 18 19 20 16 C 0.000000 17 O 1.409638 0.000000 18 C 2.279696 1.409635 0.000000 19 C 2.330043 2.360241 1.488134 0.000000 20 H 2.248207 3.342021 3.345936 2.234426 0.000000 21 O 1.220541 2.233924 3.406749 3.538902 2.931855 22 O 3.406775 2.233977 1.220537 2.503260 4.533051 23 H 3.346055 3.342041 2.248085 1.092676 2.694010 21 22 23 21 O 0.000000 22 O 4.437571 0.000000 23 H 4.533288 2.931511 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 -1.372499 1.354726 0.132077 2 6 0 -2.307489 0.695044 -0.664795 3 6 0 -2.305574 -0.701635 -0.662676 4 6 0 -1.368704 -1.356306 0.136371 5 6 0 -0.964695 -0.759184 1.440029 6 6 0 -0.967635 0.762854 1.437848 7 1 0 -1.215416 2.440634 0.026897 8 1 0 -2.916641 1.249439 -1.393119 9 1 0 -2.913151 -1.259998 -1.389280 10 1 0 -1.208109 -2.442030 0.034480 11 1 0 0.046959 -1.141599 1.746169 12 1 0 -1.690611 -1.129069 2.217501 13 1 0 0.042089 1.150117 1.744213 14 1 0 -1.696055 1.132075 2.213319 15 6 0 0.291498 0.704759 -1.099995 16 6 0 1.424233 1.140467 -0.238687 17 8 0 2.077367 0.001276 0.273894 18 6 0 1.426061 -1.139229 -0.238084 19 6 0 0.292631 -0.705558 -1.099366 20 1 0 -0.066589 1.345839 -1.908928 21 8 0 1.884141 2.219842 0.097698 22 8 0 1.887938 -2.217727 0.098401 23 1 0 -0.064996 -1.348170 -1.907509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200544 0.8808104 0.6753853 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5543376389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002255 0.000052 -0.001611 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504196840268E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9989 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 0.000087785 -0.000012019 -0.000037745 2 6 -0.000050323 -0.000042708 -0.000051152 3 6 0.000056108 -0.000057552 0.000094165 4 6 0.000025908 0.000076966 -0.000180223 5 6 -0.000006091 -0.000020248 0.000001658 6 6 -0.000001965 0.000029649 0.000049558 7 1 0.000015305 0.000003860 0.000013899 8 1 -0.000000546 -0.000001685 -0.000004632 9 1 0.000002539 0.000003559 0.000004459 10 1 -0.000023316 0.000006311 0.000006687 11 1 0.000009001 -0.000011721 -0.000004074 12 1 -0.000006575 0.000000891 0.000001903 13 1 0.000014215 0.000008007 -0.000013042 14 1 0.000001718 0.000001270 0.000007075 15 6 -0.000000301 -0.000152512 0.000083304 16 6 -0.000020390 0.000006930 0.000011630 17 8 -0.000001736 0.000006111 0.000011046 18 6 0.000017851 0.000053713 -0.000017245 19 6 -0.000107899 0.000018201 0.000007398 20 1 -0.000007846 0.000026001 -0.000037513 21 8 0.000003944 -0.000002761 -0.000006900 22 8 -0.000010128 0.000003372 0.000009951 23 1 0.000002741 0.000056365 0.000049794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180223 RMS 0.000043561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098534 RMS 0.000016605 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 13 14 15 16 17 18 19 20 21 23 24 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 --- -0.05668 0.00148 0.00265 0.00628 0.00786 Eigenvalues --- 0.00884 0.01142 0.01167 0.01307 0.01680 Eigenvalues --- 0.01716 0.02065 0.02151 0.02858 0.02911 Eigenvalues --- 0.03058 0.03287 0.03294 0.03372 0.03390 Eigenvalues --- 0.03459 0.03790 0.04293 0.04494 0.04888 Eigenvalues --- 0.05533 0.06134 0.06533 0.06970 0.07124 Eigenvalues --- 0.07293 0.08557 0.10096 0.10270 0.10483 Eigenvalues --- 0.11951 0.13891 0.14895 0.16891 0.23339 Eigenvalues --- 0.25370 0.25900 0.28808 0.30344 0.32006 Eigenvalues --- 0.32087 0.33566 0.33795 0.34590 0.34831 Eigenvalues --- 0.35456 0.36435 0.37309 0.37518 0.38050 Eigenvalues --- 0.40880 0.40923 0.43898 0.50297 0.57857 Eigenvalues --- 0.67682 1.18452 1.192881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R14 R5 D92 1 0.45419 0.43586 0.23618 0.22592 0.16344 D90 D108 D83 D39 R1 1 -0.14744 -0.13706 -0.13292 -0.13089 -0.12741 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05945 -0.12741 -0.00007 -0.05668 2 R2 0.02289 -0.00612 0.00002 0.00148 3 R3 0.00673 -0.00902 0.00000 0.00265 4 R4 -0.25710 0.45419 -0.00001 0.00628 5 R5 0.05500 0.22592 0.00000 0.00786 6 R6 -0.02753 0.06960 0.00000 0.00884 7 R7 -0.00270 0.00333 -0.00001 0.01142 8 R8 0.03881 -0.07286 0.00000 0.01167 9 R9 -0.00269 0.00269 0.00001 0.01307 10 R10 0.22712 0.07689 0.00001 0.01680 11 R11 0.01643 -0.01639 -0.00001 0.01716 12 R12 0.00674 -0.00180 0.00000 0.02065 13 R13 -0.26006 0.43586 -0.00002 0.02151 14 R14 0.07951 0.23618 -0.00002 0.02858 15 R15 0.00032 0.00892 -0.00001 0.02911 16 R16 -0.00164 0.00017 0.00000 0.03058 17 R17 -0.00277 0.00136 0.00001 0.03287 18 R18 -0.00163 0.00032 -0.00001 0.03294 19 R19 -0.00277 0.00271 -0.00001 0.03372 20 R20 0.00573 -0.00116 -0.00001 0.03390 21 R21 0.05968 -0.12027 0.00001 0.03459 22 R22 0.01423 -0.01866 0.00000 0.03790 23 R23 0.00056 0.00679 -0.00001 0.04293 24 R24 0.00044 -0.00095 0.00000 0.04494 25 R25 0.00070 0.00502 0.00001 0.04888 26 R26 0.00609 -0.00293 0.00000 0.05533 27 R27 0.00044 -0.00120 -0.00001 0.06134 28 R28 0.01859 -0.01400 0.00000 0.06533 29 A1 -0.04767 0.02306 0.00000 0.06970 30 A2 -0.01099 0.01751 0.00000 0.07124 31 A3 0.07104 -0.04514 0.00001 0.07293 32 A4 0.06406 -0.03179 -0.00004 0.08557 33 A5 -0.00287 0.01437 -0.00005 0.10096 34 A6 0.05533 -0.05278 0.00004 0.10270 35 A7 0.05542 -0.08194 0.00001 0.10483 36 A8 0.02862 -0.04132 -0.00003 0.11951 37 A9 0.03091 -0.01802 -0.00001 0.13891 38 A10 -0.02734 0.02641 0.00003 0.14895 39 A11 -0.00118 0.00914 0.00002 0.16891 40 A12 0.03198 -0.03403 -0.00006 0.23339 41 A13 -0.00708 0.01829 0.00006 0.25370 42 A14 0.03299 -0.01210 0.00003 0.25900 43 A15 -0.02504 -0.00096 0.00006 0.28808 44 A16 -0.02279 -0.00160 -0.00001 0.30344 45 A17 0.07100 -0.03559 0.00000 0.32006 46 A18 -0.04557 0.02553 0.00002 0.32087 47 A19 -0.01608 0.03119 -0.00008 0.33566 48 A20 0.07025 -0.05480 -0.00002 0.33795 49 A21 -0.00028 -0.00141 -0.00003 0.34590 50 A22 0.06376 -0.04441 -0.00001 0.34831 51 A23 0.06274 -0.07393 0.00005 0.35456 52 A24 0.02227 -0.04010 0.00000 0.36435 53 A25 0.02731 -0.01364 0.00002 0.37309 54 A26 -0.01842 0.00836 -0.00004 0.37518 55 A27 0.00123 -0.00162 -0.00001 0.38050 56 A28 0.00508 -0.01159 0.00002 0.40880 57 A29 0.00369 0.01109 0.00001 0.40923 58 A30 0.00530 -0.01611 0.00008 0.43898 59 A31 0.00472 0.00911 0.00003 0.50297 60 A32 -0.01149 0.02232 -0.00005 0.57857 61 A33 -0.00211 -0.00311 -0.00006 0.67682 62 A34 0.00429 -0.01639 0.00000 1.18452 63 A35 0.00110 0.00340 -0.00001 1.19288 64 A36 0.00367 -0.01655 0.000001000.00000 65 A37 0.00584 0.00879 0.000001000.00000 66 A38 -0.00272 -0.04481 0.000001000.00000 67 A39 0.00868 -0.00791 0.000001000.00000 68 A40 0.15043 -0.09258 0.000001000.00000 69 A41 -0.00814 0.01193 0.000001000.00000 70 A42 -0.00248 0.02660 0.000001000.00000 71 A43 -0.07461 0.03791 0.000001000.00000 72 A44 0.00369 -0.01010 0.000001000.00000 73 A45 -0.00334 0.00552 0.000001000.00000 74 A46 -0.00036 0.00460 0.000001000.00000 75 A47 0.00963 -0.01123 0.000001000.00000 76 A48 0.00423 -0.02012 0.000001000.00000 77 A49 -0.00064 0.00876 0.000001000.00000 78 A50 -0.00361 0.01136 0.000001000.00000 79 A51 0.00003 -0.00929 0.000001000.00000 80 A52 -0.00912 -0.05111 0.000001000.00000 81 A53 0.16411 -0.07934 0.000001000.00000 82 A54 -0.00934 0.03023 0.000001000.00000 83 A55 -0.07546 0.02149 0.000001000.00000 84 A56 -0.00035 0.02042 0.000001000.00000 85 A57 -0.14836 0.12238 0.000001000.00000 86 A58 -0.12736 0.07028 0.000001000.00000 87 A59 -0.16037 0.10902 0.000001000.00000 88 D1 -0.14199 0.10076 0.000001000.00000 89 D2 -0.16815 0.09395 0.000001000.00000 90 D3 0.03114 -0.05650 0.000001000.00000 91 D4 0.00498 -0.06331 0.000001000.00000 92 D5 -0.04378 0.01653 0.000001000.00000 93 D6 -0.06994 0.00972 0.000001000.00000 94 D7 -0.04982 -0.00975 0.000001000.00000 95 D8 -0.07597 -0.01656 0.000001000.00000 96 D9 0.13996 -0.10786 0.000001000.00000 97 D10 0.13129 -0.08931 0.000001000.00000 98 D11 0.13951 -0.08961 0.000001000.00000 99 D12 -0.02670 0.04300 0.000001000.00000 100 D13 -0.03536 0.06155 0.000001000.00000 101 D14 -0.02714 0.06125 0.000001000.00000 102 D15 0.03523 -0.02877 0.000001000.00000 103 D16 0.02657 -0.01022 0.000001000.00000 104 D17 0.03479 -0.01052 0.000001000.00000 105 D18 0.04650 -0.01897 0.000001000.00000 106 D19 0.03783 -0.00042 0.000001000.00000 107 D20 0.04605 -0.00073 0.000001000.00000 108 D21 0.02388 0.00186 0.000001000.00000 109 D22 0.01654 -0.00561 0.000001000.00000 110 D23 -0.00247 -0.00312 0.000001000.00000 111 D24 0.00001 0.00681 0.000001000.00000 112 D25 -0.00733 -0.00067 0.000001000.00000 113 D26 -0.02634 0.00183 0.000001000.00000 114 D27 0.01805 -0.00199 0.000001000.00000 115 D28 0.01071 -0.00947 0.000001000.00000 116 D29 -0.00830 -0.00697 0.000001000.00000 117 D30 -0.03275 0.01296 0.000001000.00000 118 D31 -0.02612 -0.00801 0.000001000.00000 119 D32 0.00301 -0.01800 0.000001000.00000 120 D33 -0.00339 0.02318 0.000001000.00000 121 D34 -0.02180 -0.00729 0.000001000.00000 122 D35 0.06062 -0.05569 0.000001000.00000 123 D36 0.01936 0.03429 0.000001000.00000 124 D37 0.00095 0.00382 0.000001000.00000 125 D38 0.08337 -0.04458 0.000001000.00000 126 D39 0.14911 -0.13089 0.000001000.00000 127 D40 -0.02509 0.02429 0.000001000.00000 128 D41 0.04113 -0.05107 0.000001000.00000 129 D42 0.17321 -0.10136 0.000001000.00000 130 D43 -0.00099 0.05383 0.000001000.00000 131 D44 0.06523 -0.02153 0.000001000.00000 132 D45 0.11148 -0.05208 0.000001000.00000 133 D46 0.16382 -0.07632 0.000001000.00000 134 D47 -0.13876 0.11798 0.000001000.00000 135 D48 -0.13098 0.09847 0.000001000.00000 136 D49 -0.14004 0.09495 0.000001000.00000 137 D50 0.03061 -0.03729 0.000001000.00000 138 D51 0.03840 -0.05681 0.000001000.00000 139 D52 0.02934 -0.06033 0.000001000.00000 140 D53 -0.02930 0.03317 0.000001000.00000 141 D54 -0.02152 0.01365 0.000001000.00000 142 D55 -0.03058 0.01013 0.000001000.00000 143 D56 -0.04414 0.02669 0.000001000.00000 144 D57 -0.03636 0.00717 0.000001000.00000 145 D58 -0.04542 0.00365 0.000001000.00000 146 D59 -0.00412 -0.01024 0.000001000.00000 147 D60 -0.01797 -0.00065 0.000001000.00000 148 D61 0.01243 0.00006 0.000001000.00000 149 D62 0.01648 -0.01687 0.000001000.00000 150 D63 0.00263 -0.00728 0.000001000.00000 151 D64 0.03304 -0.00656 0.000001000.00000 152 D65 -0.00458 0.00602 0.000001000.00000 153 D66 -0.01843 0.01561 0.000001000.00000 154 D67 0.01197 0.01632 0.000001000.00000 155 D68 0.03366 0.00117 0.000001000.00000 156 D69 0.00254 0.02633 0.000001000.00000 157 D70 -0.00155 0.00370 0.000001000.00000 158 D71 0.00881 -0.01123 0.000001000.00000 159 D72 -0.00098 -0.01419 0.000001000.00000 160 D73 -0.01062 0.01627 0.000001000.00000 161 D74 -0.00026 0.00133 0.000001000.00000 162 D75 -0.01005 -0.00163 0.000001000.00000 163 D76 0.00023 0.02424 0.000001000.00000 164 D77 0.01059 0.00931 0.000001000.00000 165 D78 0.00080 0.00635 0.000001000.00000 166 D79 0.00643 -0.00243 0.000001000.00000 167 D80 0.00291 0.01055 0.000001000.00000 168 D81 0.00054 0.02030 0.000001000.00000 169 D82 -0.00299 0.03328 0.000001000.00000 170 D83 0.18190 -0.13292 0.000001000.00000 171 D84 0.17838 -0.11994 0.000001000.00000 172 D85 -0.00901 0.00374 0.000001000.00000 173 D86 0.00511 0.05249 0.000001000.00000 174 D87 0.17226 -0.09874 0.000001000.00000 175 D88 -0.01191 -0.04496 0.000001000.00000 176 D89 0.00222 0.00379 0.000001000.00000 177 D90 0.16937 -0.14744 0.000001000.00000 178 D91 -0.17957 0.11469 0.000001000.00000 179 D92 -0.16545 0.16344 0.000001000.00000 180 D93 0.00170 0.01220 0.000001000.00000 181 D94 -0.08632 0.10457 0.000001000.00000 182 D95 0.10716 -0.07143 0.000001000.00000 183 D96 -0.00308 -0.03723 0.000001000.00000 184 D97 -0.00029 -0.04748 0.000001000.00000 185 D98 0.00446 0.03971 0.000001000.00000 186 D99 -0.00184 0.04004 0.000001000.00000 187 D100 0.00212 -0.00555 0.000001000.00000 188 D101 -0.00428 -0.02674 0.000001000.00000 189 D102 -0.18605 0.11447 0.000001000.00000 190 D103 0.01009 -0.00594 0.000001000.00000 191 D104 0.00368 -0.02714 0.000001000.00000 192 D105 -0.17808 0.11407 0.000001000.00000 193 D106 -0.11299 0.03505 0.000001000.00000 194 D107 -0.10662 0.06749 0.000001000.00000 195 D108 0.08083 -0.13706 0.000001000.00000 196 D109 0.08720 -0.10462 0.000001000.00000 RFO step: Lambda0=7.982636395D-08 Lambda=-4.97813183D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121073 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63506 0.00006 0.00000 -0.00013 -0.00013 2.63493 R2 2.81516 0.00001 0.00000 0.00012 0.00012 2.81528 R3 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 R4 4.10090 -0.00005 0.00000 0.00064 0.00064 4.10154 R5 4.57890 -0.00001 0.00000 0.00119 0.00119 4.58009 R6 2.63935 -0.00002 0.00000 0.00006 0.00006 2.63940 R7 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R8 2.63534 -0.00009 0.00000 -0.00035 -0.00035 2.63498 R9 2.07773 -0.00001 0.00000 0.00000 0.00000 2.07773 R10 4.99539 -0.00003 0.00000 0.00058 0.00058 4.99597 R11 2.81519 0.00001 0.00000 0.00010 0.00010 2.81529 R12 2.08296 -0.00001 0.00000 -0.00001 -0.00001 2.08296 R13 4.10143 -0.00004 0.00000 -0.00028 -0.00028 4.10115 R14 4.58124 -0.00004 0.00000 -0.00189 -0.00189 4.57934 R15 2.87624 0.00001 0.00000 0.00010 0.00010 2.87635 R16 2.12408 0.00001 0.00000 0.00001 0.00001 2.12408 R17 2.12813 0.00001 0.00000 0.00002 0.00002 2.12815 R18 2.12405 0.00001 0.00000 0.00004 0.00004 2.12410 R19 2.12817 0.00000 0.00000 -0.00002 -0.00002 2.12815 R20 2.81232 -0.00001 0.00000 -0.00006 -0.00006 2.81226 R21 2.66511 -0.00010 0.00000 -0.00048 -0.00048 2.66463 R22 2.06455 0.00004 0.00000 0.00017 0.00017 2.06472 R23 2.66383 -0.00002 0.00000 -0.00001 -0.00001 2.66382 R24 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 R25 2.66382 -0.00001 0.00000 -0.00003 -0.00003 2.66380 R26 2.81217 0.00000 0.00000 0.00011 0.00011 2.81228 R27 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R28 2.06486 -0.00004 0.00000 -0.00026 -0.00026 2.06460 A1 2.08884 0.00000 0.00000 0.00025 0.00025 2.08909 A2 2.10262 0.00001 0.00000 0.00028 0.00028 2.10290 A3 1.61881 0.00000 0.00000 -0.00031 -0.00031 1.61851 A4 1.44877 0.00000 0.00000 -0.00085 -0.00085 1.44792 A5 2.02231 -0.00001 0.00000 -0.00028 -0.00028 2.02203 A6 1.74189 -0.00001 0.00000 -0.00023 -0.00023 1.74166 A7 2.20234 0.00001 0.00000 -0.00020 -0.00020 2.20214 A8 1.70280 0.00000 0.00000 -0.00008 -0.00008 1.70272 A9 1.41661 0.00000 0.00000 0.00057 0.00057 1.41719 A10 2.06156 -0.00001 0.00000 -0.00002 -0.00002 2.06154 A11 2.10773 0.00001 0.00000 0.00007 0.00007 2.10780 A12 2.10133 0.00000 0.00000 -0.00005 -0.00005 2.10128 A13 2.06149 0.00001 0.00000 0.00007 0.00007 2.06156 A14 2.10143 -0.00001 0.00000 -0.00016 -0.00016 2.10127 A15 1.81834 -0.00002 0.00000 0.00057 0.00057 1.81892 A16 2.10771 0.00000 0.00000 0.00007 0.00007 2.10779 A17 1.60377 0.00001 0.00000 0.00027 0.00027 1.60404 A18 2.08913 0.00001 0.00000 -0.00013 -0.00013 2.08899 A19 2.10287 -0.00001 0.00000 0.00006 0.00006 2.10293 A20 1.61807 0.00002 0.00000 0.00050 0.00050 1.61857 A21 2.02216 -0.00001 0.00000 -0.00010 -0.00010 2.02206 A22 1.74211 -0.00002 0.00000 -0.00016 -0.00016 1.74195 A23 2.20259 -0.00003 0.00000 -0.00014 -0.00014 2.20245 A24 1.70235 0.00001 0.00000 0.00009 0.00009 1.70244 A25 1.41721 0.00001 0.00000 -0.00043 -0.00043 1.41679 A26 1.98127 0.00001 0.00000 -0.00005 -0.00005 1.98122 A27 1.92416 -0.00001 0.00000 -0.00003 -0.00003 1.92413 A28 1.87306 0.00000 0.00000 -0.00010 -0.00010 1.87296 A29 1.92021 0.00000 0.00000 0.00016 0.00016 1.92038 A30 1.90518 0.00000 0.00000 -0.00010 -0.00010 1.90508 A31 1.85499 0.00000 0.00000 0.00011 0.00011 1.85510 A32 1.98131 -0.00003 0.00000 -0.00005 -0.00005 1.98127 A33 1.92428 0.00000 0.00000 -0.00017 -0.00017 1.92410 A34 1.87289 0.00002 0.00000 0.00014 0.00014 1.87303 A35 1.92028 0.00002 0.00000 0.00008 0.00008 1.92036 A36 1.90510 0.00001 0.00000 -0.00002 -0.00002 1.90509 A37 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A38 1.73894 -0.00003 0.00000 -0.00086 -0.00086 1.73808 A39 1.87535 0.00001 0.00000 -0.00011 -0.00011 1.87524 A40 1.56410 0.00001 0.00000 0.00029 0.00029 1.56439 A41 1.86701 0.00003 0.00000 0.00028 0.00028 1.86729 A42 2.10158 -0.00001 0.00000 -0.00004 -0.00004 2.10154 A43 2.19862 -0.00002 0.00000 0.00005 0.00005 2.19867 A44 1.90340 0.00000 0.00000 -0.00011 -0.00011 1.90329 A45 2.35353 0.00000 0.00000 0.00006 0.00006 2.35359 A46 2.02625 0.00000 0.00000 0.00005 0.00005 2.02630 A47 1.88358 -0.00003 0.00000 -0.00010 -0.00010 1.88348 A48 1.90322 0.00002 0.00000 0.00010 0.00010 1.90332 A49 2.02634 -0.00001 0.00000 -0.00003 -0.00003 2.02631 A50 2.35362 -0.00001 0.00000 -0.00007 -0.00007 2.35355 A51 1.87493 0.00001 0.00000 0.00019 0.00019 1.87513 A52 1.73767 0.00000 0.00000 0.00042 0.00042 1.73809 A53 1.56503 0.00000 0.00000 -0.00083 -0.00083 1.56421 A54 1.86742 -0.00002 0.00000 -0.00017 -0.00017 1.86725 A55 2.19878 0.00000 0.00000 -0.00009 -0.00009 2.19869 A56 2.10128 0.00002 0.00000 0.00044 0.00044 2.10173 A57 1.10975 -0.00002 0.00000 -0.00020 -0.00020 1.10954 A58 1.35440 0.00000 0.00000 0.00009 0.00009 1.35449 A59 1.10899 0.00000 0.00000 0.00068 0.00068 1.10968 D1 -0.60007 -0.00001 0.00000 0.00029 0.00029 -0.59977 D2 2.71052 0.00000 0.00000 0.00028 0.00028 2.71081 D3 2.94918 -0.00001 0.00000 -0.00035 -0.00035 2.94883 D4 -0.02341 0.00000 0.00000 -0.00036 -0.00036 -0.02377 D5 1.19622 -0.00001 0.00000 -0.00011 -0.00011 1.19611 D6 -1.77637 -0.00001 0.00000 -0.00013 -0.00013 -1.77650 D7 1.63279 0.00000 0.00000 -0.00041 -0.00041 1.63239 D8 -1.33980 0.00000 0.00000 -0.00042 -0.00042 -1.34022 D9 0.57480 0.00000 0.00000 -0.00137 -0.00137 0.57343 D10 2.73835 0.00000 0.00000 -0.00143 -0.00143 2.73692 D11 -1.53171 0.00000 0.00000 -0.00142 -0.00142 -1.53313 D12 -2.95632 0.00000 0.00000 -0.00064 -0.00064 -2.95696 D13 -0.79278 0.00000 0.00000 -0.00070 -0.00070 -0.79347 D14 1.22035 0.00000 0.00000 -0.00068 -0.00068 1.21967 D15 -1.15116 0.00000 0.00000 -0.00094 -0.00094 -1.15209 D16 1.01239 0.00000 0.00000 -0.00100 -0.00100 1.01139 D17 3.02551 0.00000 0.00000 -0.00098 -0.00098 3.02453 D18 -1.24179 -0.00001 0.00000 -0.00020 -0.00020 -1.24198 D19 0.92176 -0.00001 0.00000 -0.00026 -0.00026 0.92150 D20 2.93488 0.00000 0.00000 -0.00024 -0.00024 2.93464 D21 -2.97779 -0.00001 0.00000 -0.00149 -0.00149 -2.97928 D22 -1.03473 0.00002 0.00000 -0.00157 -0.00157 -1.03631 D23 1.19672 0.00000 0.00000 -0.00143 -0.00143 1.19528 D24 -0.87018 0.00000 0.00000 -0.00134 -0.00134 -0.87152 D25 1.07288 0.00002 0.00000 -0.00142 -0.00142 1.07145 D26 -2.97886 0.00000 0.00000 -0.00128 -0.00128 -2.98014 D27 1.18948 -0.00002 0.00000 -0.00172 -0.00172 1.18776 D28 3.13253 0.00001 0.00000 -0.00179 -0.00179 3.13074 D29 -0.91921 -0.00001 0.00000 -0.00165 -0.00165 -0.92086 D30 -1.92840 0.00000 0.00000 -0.00119 -0.00119 -1.92959 D31 0.19911 0.00001 0.00000 -0.00160 -0.00160 0.19752 D32 2.21818 -0.00001 0.00000 -0.00157 -0.00157 2.21661 D33 0.00007 -0.00001 0.00000 0.00025 0.00025 0.00032 D34 -2.97322 0.00001 0.00000 0.00035 0.00035 -2.97287 D35 -1.21358 0.00000 0.00000 0.00099 0.00099 -1.21259 D36 2.97331 -0.00001 0.00000 0.00028 0.00028 2.97359 D37 0.00002 0.00000 0.00000 0.00038 0.00038 0.00039 D38 1.75966 0.00000 0.00000 0.00102 0.00102 1.76068 D39 0.59941 0.00001 0.00000 0.00020 0.00020 0.59961 D40 -2.94878 0.00000 0.00000 -0.00031 -0.00031 -2.94909 D41 -1.19675 0.00002 0.00000 0.00011 0.00011 -1.19664 D42 -2.71112 0.00000 0.00000 0.00008 0.00008 -2.71104 D43 0.02388 -0.00001 0.00000 -0.00043 -0.00043 0.02345 D44 1.77591 0.00001 0.00000 -0.00001 -0.00001 1.77590 D45 0.97174 0.00003 0.00000 -0.00139 -0.00139 0.97035 D46 3.10186 0.00002 0.00000 -0.00135 -0.00135 3.10050 D47 -0.57302 -0.00002 0.00000 -0.00124 -0.00124 -0.57426 D48 -2.73636 -0.00002 0.00000 -0.00140 -0.00140 -2.73776 D49 1.53369 -0.00001 0.00000 -0.00146 -0.00146 1.53223 D50 2.95701 0.00000 0.00000 -0.00079 -0.00079 2.95621 D51 0.79366 0.00000 0.00000 -0.00095 -0.00095 0.79271 D52 -1.21947 0.00000 0.00000 -0.00101 -0.00101 -1.22049 D53 1.15227 0.00000 0.00000 -0.00078 -0.00078 1.15150 D54 -1.01107 0.00000 0.00000 -0.00093 -0.00093 -1.01201 D55 -3.02421 0.00000 0.00000 -0.00100 -0.00100 -3.02520 D56 1.24161 0.00000 0.00000 -0.00004 -0.00004 1.24157 D57 -0.92173 0.00000 0.00000 -0.00020 -0.00020 -0.92193 D58 -2.93487 0.00001 0.00000 -0.00026 -0.00026 -2.93513 D59 1.03763 0.00000 0.00000 -0.00172 -0.00172 1.03591 D60 2.98049 -0.00001 0.00000 -0.00168 -0.00168 2.97881 D61 -1.19425 0.00000 0.00000 -0.00135 -0.00135 -1.19560 D62 -1.07014 -0.00001 0.00000 -0.00167 -0.00167 -1.07181 D63 0.87272 -0.00003 0.00000 -0.00163 -0.00163 0.87109 D64 2.98116 -0.00001 0.00000 -0.00130 -0.00130 2.97986 D65 -3.12957 0.00000 0.00000 -0.00156 -0.00156 -3.13113 D66 -1.18672 -0.00002 0.00000 -0.00151 -0.00151 -1.18823 D67 0.92173 0.00000 0.00000 -0.00118 -0.00118 0.92055 D68 -0.19632 -0.00001 0.00000 -0.00158 -0.00158 -0.19790 D69 -2.21568 0.00000 0.00000 -0.00112 -0.00112 -2.21680 D70 -0.00110 0.00000 0.00000 0.00172 0.00172 0.00062 D71 -2.16682 0.00001 0.00000 0.00192 0.00192 -2.16490 D72 2.08716 0.00000 0.00000 0.00185 0.00185 2.08901 D73 2.16439 -0.00001 0.00000 0.00177 0.00177 2.16616 D74 -0.00132 0.00000 0.00000 0.00197 0.00197 0.00064 D75 -2.03053 -0.00001 0.00000 0.00190 0.00190 -2.02863 D76 -2.08960 -0.00001 0.00000 0.00194 0.00194 -2.08766 D77 2.02786 0.00001 0.00000 0.00214 0.00214 2.03000 D78 -0.00134 0.00000 0.00000 0.00207 0.00207 0.00073 D79 1.93994 0.00001 0.00000 -0.00093 -0.00093 1.93901 D80 -1.20437 0.00001 0.00000 -0.00106 -0.00106 -1.20544 D81 -0.00967 0.00000 0.00000 -0.00055 -0.00055 -0.01022 D82 3.12920 -0.00001 0.00000 -0.00069 -0.00069 3.12852 D83 -2.68056 0.00000 0.00000 -0.00111 -0.00111 -2.68167 D84 0.45831 0.00000 0.00000 -0.00125 -0.00125 0.45707 D85 -0.00166 0.00001 0.00000 0.00191 0.00191 0.00025 D86 -1.85414 0.00001 0.00000 0.00142 0.00142 -1.85272 D87 1.79138 0.00002 0.00000 0.00092 0.00092 1.79231 D88 1.85225 0.00000 0.00000 0.00101 0.00101 1.85326 D89 -0.00023 0.00000 0.00000 0.00053 0.00053 0.00030 D90 -2.63789 0.00000 0.00000 0.00003 0.00003 -2.63787 D91 -1.79373 0.00000 0.00000 0.00159 0.00159 -1.79215 D92 2.63697 0.00000 0.00000 0.00110 0.00110 2.63808 D93 -0.00069 0.00000 0.00000 0.00060 0.00060 -0.00009 D94 -1.76209 0.00003 0.00000 0.00083 0.00083 -1.76125 D95 1.94516 0.00002 0.00000 0.00010 0.00010 1.94526 D96 0.01596 0.00001 0.00000 0.00034 0.00034 0.01630 D97 -3.12348 0.00001 0.00000 0.00044 0.00044 -3.12304 D98 -0.01610 -0.00001 0.00000 -0.00001 -0.00001 -0.01612 D99 3.12301 0.00000 0.00000 0.00028 0.00028 3.12329 D100 -1.93872 0.00000 0.00000 -0.00066 -0.00066 -1.93937 D101 0.01006 0.00001 0.00000 -0.00033 -0.00033 0.00972 D102 2.68152 -0.00001 0.00000 -0.00004 -0.00004 2.68148 D103 1.20602 -0.00001 0.00000 -0.00103 -0.00103 1.20499 D104 -3.12839 0.00000 0.00000 -0.00070 -0.00070 -3.12910 D105 -0.45693 -0.00001 0.00000 -0.00041 -0.00041 -0.45734 D106 -1.41978 -0.00003 0.00000 0.00056 0.00056 -1.41922 D107 -1.94540 -0.00001 0.00000 0.00042 0.00042 -1.94497 D108 2.28675 -0.00001 0.00000 0.00018 0.00018 2.28694 D109 1.76113 0.00001 0.00000 0.00005 0.00005 1.76118 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006150 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-2.089911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395742 1.354819 0.152278 2 6 0 -2.333374 0.698555 -0.644191 3 6 0 -2.332467 -0.698153 -0.646787 4 6 0 -1.394227 -1.356185 0.147554 5 6 0 -0.986779 -0.763787 1.452358 6 6 0 -0.987179 0.758308 1.454852 7 1 0 -1.237695 2.440895 0.050334 8 1 0 -2.944171 1.255798 -1.368959 9 1 0 -2.942259 -1.253477 -1.373867 10 1 0 -1.234892 -2.441721 0.041802 11 1 0 0.024727 -1.149000 1.755473 12 1 0 -1.712074 -1.134745 2.229914 13 1 0 0.024332 1.143042 1.758583 14 1 0 -1.712099 1.126336 2.234149 15 6 0 0.264217 0.707186 -1.087045 16 6 0 1.399087 1.141360 -0.227831 17 8 0 2.053027 0.001181 0.281500 18 6 0 1.400303 -1.138238 -0.231047 19 6 0 0.265112 -0.702874 -1.089252 20 1 0 -0.096297 1.350043 -1.893607 21 8 0 1.860203 2.220092 0.108943 22 8 0 1.862392 -2.217440 0.102886 23 1 0 -0.094630 -1.343639 -1.897734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394345 0.000000 3 C 2.393878 1.396711 0.000000 4 C 2.711008 2.393912 1.394373 0.000000 5 C 2.519117 2.889166 2.494313 1.489787 0.000000 6 C 1.489782 2.494353 2.889285 2.519087 1.522096 7 H 1.102240 2.172239 3.396781 3.801548 3.506938 8 H 2.172924 1.099491 2.171092 3.394789 3.983709 9 H 3.394707 2.171082 1.099489 2.172940 3.471490 10 H 3.801552 3.396850 2.172293 1.102253 2.206059 11 H 3.295008 3.838293 3.395657 2.154475 1.124017 12 H 3.258000 3.465182 2.975048 2.118086 1.126169 13 H 2.154456 3.395538 3.838009 3.294520 2.179935 14 H 2.118129 2.975537 3.466037 3.258502 2.170219 15 C 2.170441 2.635085 2.985226 2.920988 3.190191 16 C 2.828625 3.781626 4.181367 3.765800 3.484964 17 O 3.707161 4.536932 4.536887 3.707283 3.346118 18 C 3.765653 4.181488 3.781546 2.828469 2.944865 19 C 2.921290 2.985668 2.634998 2.170233 2.833853 20 H 2.423680 2.643859 3.278738 3.629687 4.056688 21 O 3.369237 4.524199 5.163891 4.835552 4.337465 22 O 4.835174 5.163875 4.524056 3.368876 3.471593 23 H 3.630030 3.279314 2.643754 2.423285 3.515007 6 7 8 9 10 6 C 0.000000 7 H 2.206021 0.000000 8 H 3.471488 2.516129 0.000000 9 H 3.983876 4.310715 2.509281 0.000000 10 H 3.506888 4.882624 4.310862 2.516176 0.000000 11 H 2.179943 4.169958 4.935534 4.313547 2.488863 12 H 2.170217 4.214357 4.492733 3.809815 2.593015 13 H 1.124023 2.489026 4.313496 4.935201 4.169354 14 H 1.126169 2.592715 3.810137 4.493838 4.214872 15 C 2.833698 2.560296 3.267140 3.769344 3.665684 16 C 2.944897 2.952758 4.492122 5.088804 4.455224 17 O 3.345572 4.102986 5.410182 5.409925 4.103126 18 C 3.484138 4.455154 5.089274 4.491899 2.952587 19 C 3.189946 3.666110 3.770163 3.266710 2.559861 20 H 3.515110 2.504327 2.897330 3.892036 4.406777 21 O 3.472156 3.106310 5.118209 6.109668 5.596126 22 O 4.336236 5.595836 6.110054 5.118075 3.105995 23 H 4.056434 4.407296 3.893143 2.896818 2.503553 11 12 13 14 15 11 H 0.000000 12 H 1.800493 0.000000 13 H 2.292044 2.902683 0.000000 14 H 2.902215 2.261085 1.800454 0.000000 15 C 3.403335 4.277926 2.888792 3.887395 0.000000 16 C 3.326877 4.571705 2.415739 3.967499 1.488182 17 O 2.758535 4.388922 2.757032 4.388051 2.360339 18 C 2.416317 3.967774 3.325081 4.570835 2.330025 19 C 2.889512 3.887498 3.402286 4.277893 1.410062 20 H 4.424438 5.078221 3.660041 4.438381 1.092601 21 O 4.175023 5.339907 2.692911 4.298156 2.503287 22 O 2.692512 4.298056 4.172845 5.338549 3.538861 23 H 3.660335 4.438157 4.423391 5.078330 2.234250 16 17 18 19 20 16 C 0.000000 17 O 1.409633 0.000000 18 C 2.279601 1.409621 0.000000 19 C 2.330053 2.360359 1.488192 0.000000 20 H 2.248229 3.342172 3.345962 2.234294 0.000000 21 O 1.220536 2.233948 3.406682 3.538887 2.931738 22 O 3.406694 2.233948 1.220538 2.503279 4.533142 23 H 3.345891 3.342160 2.248301 1.092537 2.693686 21 22 23 21 O 0.000000 22 O 4.437536 0.000000 23 H 4.533024 2.931884 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 -1.370357 1.355659 0.134750 2 6 0 -2.306569 0.698967 -0.663034 3 6 0 -2.306649 -0.697744 -0.663713 4 6 0 -1.370759 -1.355349 0.133746 5 6 0 -0.965977 -0.761449 1.438698 6 6 0 -0.965300 0.760648 1.439105 7 1 0 -1.211296 2.441482 0.031692 8 1 0 -2.915253 1.255648 -1.390009 9 1 0 -2.915114 -1.253633 -1.391472 10 1 0 -1.211946 -2.441142 0.029860 11 1 0 0.044536 -1.146962 1.744734 12 1 0 -1.693372 -1.130826 2.215044 13 1 0 0.045764 1.145082 1.744701 14 1 0 -1.691799 1.130259 2.216178 15 6 0 0.292068 0.705151 -1.099752 16 6 0 1.425211 1.139700 -0.238451 17 8 0 2.077134 -0.000242 0.273988 18 6 0 1.424813 -1.139901 -0.238540 19 6 0 0.291965 -0.704911 -1.100024 20 1 0 -0.066080 1.347155 -1.908046 21 8 0 1.886297 2.218566 0.097933 22 8 0 1.885343 -2.218970 0.097965 23 1 0 -0.066320 -1.346531 -1.908475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200995 0.8809309 0.6754599 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5669567525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000548 -0.000057 0.000513 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198100404E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9989 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 0.000046065 -0.000001774 0.000034623 2 6 -0.000031986 0.000032829 -0.000024177 3 6 -0.000026462 -0.000049783 -0.000003319 4 6 0.000029270 -0.000003324 0.000018330 5 6 -0.000010091 0.000006930 -0.000013629 6 6 -0.000003406 -0.000004541 -0.000001579 7 1 -0.000003976 0.000005338 -0.000005712 8 1 0.000007812 0.000000810 -0.000007554 9 1 -0.000002723 -0.000002860 0.000000855 10 1 -0.000013014 0.000001633 0.000000298 11 1 -0.000002792 0.000007001 0.000002792 12 1 0.000006101 -0.000003876 0.000000738 13 1 -0.000005301 -0.000006052 0.000006966 14 1 0.000001980 0.000002109 -0.000003464 15 6 0.000005970 0.000084447 -0.000032131 16 6 -0.000000549 0.000015821 0.000008790 17 8 0.000004730 -0.000001425 -0.000005500 18 6 0.000004878 -0.000027377 0.000001875 19 6 -0.000011452 -0.000029583 0.000033888 20 1 -0.000000681 -0.000000835 0.000016451 21 8 -0.000000275 0.000001455 -0.000002039 22 8 0.000003047 0.000000140 -0.000005031 23 1 0.000002856 -0.000027084 -0.000021473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084447 RMS 0.000018819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066183 RMS 0.000008206 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 13 14 15 16 17 18 19 20 21 23 24 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05704 0.00096 0.00282 0.00628 0.00788 Eigenvalues --- 0.00896 0.01107 0.01166 0.01307 0.01670 Eigenvalues --- 0.01713 0.02073 0.02133 0.02857 0.02908 Eigenvalues --- 0.03058 0.03290 0.03293 0.03373 0.03396 Eigenvalues --- 0.03459 0.03790 0.04290 0.04491 0.04880 Eigenvalues --- 0.05529 0.06139 0.06537 0.06970 0.07125 Eigenvalues --- 0.07291 0.08578 0.10135 0.10284 0.10484 Eigenvalues --- 0.11952 0.13889 0.14895 0.16892 0.23348 Eigenvalues --- 0.25401 0.25903 0.28836 0.30345 0.32006 Eigenvalues --- 0.32088 0.33587 0.33799 0.34595 0.34836 Eigenvalues --- 0.35466 0.36446 0.37312 0.37525 0.38051 Eigenvalues --- 0.40888 0.40922 0.43987 0.50334 0.57865 Eigenvalues --- 0.67768 1.18452 1.192891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R13 R14 R5 D92 1 0.45258 0.43870 0.23957 0.22377 0.16000 D90 D108 D39 D83 R1 1 -0.14881 -0.13789 -0.13090 -0.12981 -0.12653 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05942 -0.12653 -0.00001 -0.05704 2 R2 0.02287 -0.00594 0.00000 0.00096 3 R3 0.00673 -0.00864 0.00000 0.00282 4 R4 -0.25704 0.45258 0.00000 0.00628 5 R5 0.05501 0.22377 0.00000 0.00788 6 R6 -0.02751 0.07106 -0.00001 0.00896 7 R7 -0.00269 0.00314 0.00000 0.01107 8 R8 0.03886 -0.07370 0.00000 0.01166 9 R9 -0.00269 0.00270 -0.00001 0.01307 10 R10 0.22711 0.07873 0.00000 0.01670 11 R11 0.01639 -0.01713 0.00000 0.01713 12 R12 0.00673 -0.00199 -0.00001 0.02073 13 R13 -0.25984 0.43870 -0.00001 0.02133 14 R14 0.07991 0.23957 0.00000 0.02857 15 R15 0.00029 0.00896 0.00000 0.02908 16 R16 -0.00164 0.00024 0.00000 0.03058 17 R17 -0.00277 0.00124 0.00000 0.03290 18 R18 -0.00164 0.00033 -0.00001 0.03293 19 R19 -0.00277 0.00255 0.00000 0.03373 20 R20 0.00572 -0.00039 0.00001 0.03396 21 R21 0.05970 -0.11929 0.00000 0.03459 22 R22 0.01422 -0.01946 0.00000 0.03790 23 R23 0.00057 0.00666 -0.00001 0.04290 24 R24 0.00044 -0.00101 0.00001 0.04491 25 R25 0.00072 0.00513 0.00000 0.04880 26 R26 0.00607 -0.00274 0.00000 0.05529 27 R27 0.00044 -0.00133 0.00001 0.06139 28 R28 0.01859 -0.01268 0.00000 0.06537 29 A1 -0.04765 0.02315 0.00000 0.06970 30 A2 -0.01097 0.01619 0.00000 0.07125 31 A3 0.07106 -0.04343 0.00000 0.07291 32 A4 0.06419 -0.02864 0.00001 0.08578 33 A5 -0.00281 0.01486 0.00002 0.10135 34 A6 0.05537 -0.05327 -0.00001 0.10284 35 A7 0.05540 -0.08274 0.00000 0.10484 36 A8 0.02858 -0.04096 0.00000 0.11952 37 A9 0.03080 -0.01946 0.00000 0.13889 38 A10 -0.02733 0.02590 0.00000 0.14895 39 A11 -0.00119 0.00888 0.00000 0.16892 40 A12 0.03197 -0.03329 0.00002 0.23348 41 A13 -0.00709 0.01796 -0.00002 0.25401 42 A14 0.03297 -0.01171 0.00000 0.25903 43 A15 -0.02510 -0.00244 -0.00003 0.28836 44 A16 -0.02277 -0.00168 -0.00001 0.30345 45 A17 0.07086 -0.03518 0.00000 0.32006 46 A18 -0.04559 0.02666 -0.00001 0.32088 47 A19 -0.01612 0.03032 0.00003 0.33587 48 A20 0.07020 -0.05484 0.00001 0.33799 49 A21 -0.00025 -0.00149 0.00001 0.34595 50 A22 0.06375 -0.04552 0.00000 0.34836 51 A23 0.06279 -0.07515 -0.00001 0.35466 52 A24 0.02224 -0.03923 -0.00002 0.36446 53 A25 0.02733 -0.01280 -0.00001 0.37312 54 A26 -0.01842 0.00853 0.00001 0.37525 55 A27 0.00124 -0.00155 -0.00001 0.38051 56 A28 0.00509 -0.01145 -0.00001 0.40888 57 A29 0.00367 0.01003 0.00000 0.40922 58 A30 0.00531 -0.01545 0.00003 0.43987 59 A31 0.00470 0.00917 0.00002 0.50334 60 A32 -0.01146 0.02202 0.00002 0.57865 61 A33 -0.00209 -0.00295 0.00007 0.67768 62 A34 0.00426 -0.01637 0.00000 1.18452 63 A35 0.00108 0.00292 0.00001 1.19289 64 A36 0.00367 -0.01586 0.000001000.00000 65 A37 0.00584 0.00874 0.000001000.00000 66 A38 -0.00271 -0.04377 0.000001000.00000 67 A39 0.00870 -0.00827 0.000001000.00000 68 A40 0.15042 -0.09279 0.000001000.00000 69 A41 -0.00815 0.01115 0.000001000.00000 70 A42 -0.00235 0.02590 0.000001000.00000 71 A43 -0.07462 0.03909 0.000001000.00000 72 A44 0.00368 -0.00984 0.000001000.00000 73 A45 -0.00334 0.00511 0.000001000.00000 74 A46 -0.00036 0.00477 0.000001000.00000 75 A47 0.00964 -0.01082 0.000001000.00000 76 A48 0.00422 -0.02052 0.000001000.00000 77 A49 -0.00063 0.00894 0.000001000.00000 78 A50 -0.00360 0.01157 0.000001000.00000 79 A51 0.00000 -0.00942 0.000001000.00000 80 A52 -0.00923 -0.05112 0.000001000.00000 81 A53 0.16419 -0.07917 0.000001000.00000 82 A54 -0.00932 0.03077 0.000001000.00000 83 A55 -0.07537 0.02366 0.000001000.00000 84 A56 -0.00039 0.01747 0.000001000.00000 85 A57 -0.14832 0.12252 0.000001000.00000 86 A58 -0.12736 0.07028 0.000001000.00000 87 A59 -0.16047 0.10896 0.000001000.00000 88 D1 -0.14203 0.10119 0.000001000.00000 89 D2 -0.16817 0.09450 0.000001000.00000 90 D3 0.03118 -0.05440 0.000001000.00000 91 D4 0.00505 -0.06109 0.000001000.00000 92 D5 -0.04373 0.01740 0.000001000.00000 93 D6 -0.06986 0.01071 0.000001000.00000 94 D7 -0.04978 -0.00828 0.000001000.00000 95 D8 -0.07591 -0.01497 0.000001000.00000 96 D9 0.14012 -0.10622 0.000001000.00000 97 D10 0.13148 -0.08841 0.000001000.00000 98 D11 0.13969 -0.08868 0.000001000.00000 99 D12 -0.02657 0.04259 0.000001000.00000 100 D13 -0.03521 0.06040 0.000001000.00000 101 D14 -0.02700 0.06013 0.000001000.00000 102 D15 0.03531 -0.02885 0.000001000.00000 103 D16 0.02667 -0.01104 0.000001000.00000 104 D17 0.03488 -0.01131 0.000001000.00000 105 D18 0.04650 -0.02144 0.000001000.00000 106 D19 0.03786 -0.00363 0.000001000.00000 107 D20 0.04607 -0.00390 0.000001000.00000 108 D21 0.02410 0.00507 0.000001000.00000 109 D22 0.01675 -0.00292 0.000001000.00000 110 D23 -0.00225 0.00066 0.000001000.00000 111 D24 0.00022 0.01046 0.000001000.00000 112 D25 -0.00713 0.00247 0.000001000.00000 113 D26 -0.02613 0.00605 0.000001000.00000 114 D27 0.01829 0.00218 0.000001000.00000 115 D28 0.01094 -0.00581 0.000001000.00000 116 D29 -0.00806 -0.00223 0.000001000.00000 117 D30 -0.03255 0.01566 0.000001000.00000 118 D31 -0.02592 -0.00283 0.000001000.00000 119 D32 0.00322 -0.01346 0.000001000.00000 120 D33 -0.00344 0.02218 0.000001000.00000 121 D34 -0.02183 -0.00805 0.000001000.00000 122 D35 0.06042 -0.05678 0.000001000.00000 123 D36 0.01928 0.03306 0.000001000.00000 124 D37 0.00090 0.00283 0.000001000.00000 125 D38 0.08314 -0.04590 0.000001000.00000 126 D39 0.14906 -0.13090 0.000001000.00000 127 D40 -0.02501 0.02451 0.000001000.00000 128 D41 0.04115 -0.04998 0.000001000.00000 129 D42 0.17313 -0.10155 0.000001000.00000 130 D43 -0.00094 0.05385 0.000001000.00000 131 D44 0.06522 -0.02064 0.000001000.00000 132 D45 0.11169 -0.05142 0.000001000.00000 133 D46 0.16401 -0.07545 0.000001000.00000 134 D47 -0.13858 0.11977 0.000001000.00000 135 D48 -0.13079 0.10148 0.000001000.00000 136 D49 -0.13984 0.09777 0.000001000.00000 137 D50 0.03067 -0.03552 0.000001000.00000 138 D51 0.03847 -0.05381 0.000001000.00000 139 D52 0.02942 -0.05752 0.000001000.00000 140 D53 -0.02920 0.03455 0.000001000.00000 141 D54 -0.02141 0.01626 0.000001000.00000 142 D55 -0.03046 0.01255 0.000001000.00000 143 D56 -0.04410 0.02806 0.000001000.00000 144 D57 -0.03631 0.00976 0.000001000.00000 145 D58 -0.04535 0.00606 0.000001000.00000 146 D59 -0.00390 -0.00717 0.000001000.00000 147 D60 -0.01778 0.00294 0.000001000.00000 148 D61 0.01260 0.00072 0.000001000.00000 149 D62 0.01671 -0.01475 0.000001000.00000 150 D63 0.00282 -0.00463 0.000001000.00000 151 D64 0.03320 -0.00686 0.000001000.00000 152 D65 -0.00436 0.00826 0.000001000.00000 153 D66 -0.01825 0.01837 0.000001000.00000 154 D67 0.01213 0.01615 0.000001000.00000 155 D68 0.03381 0.00102 0.000001000.00000 156 D69 0.00270 0.02582 0.000001000.00000 157 D70 -0.00177 0.00102 0.000001000.00000 158 D71 0.00856 -0.01353 0.000001000.00000 159 D72 -0.00122 -0.01656 0.000001000.00000 160 D73 -0.01083 0.01299 0.000001000.00000 161 D74 -0.00051 -0.00157 0.000001000.00000 162 D75 -0.01028 -0.00460 0.000001000.00000 163 D76 -0.00001 0.02081 0.000001000.00000 164 D77 0.01032 0.00625 0.000001000.00000 165 D78 0.00054 0.00322 0.000001000.00000 166 D79 0.00651 0.00045 0.000001000.00000 167 D80 0.00302 0.01449 0.000001000.00000 168 D81 0.00059 0.02340 0.000001000.00000 169 D82 -0.00291 0.03744 0.000001000.00000 170 D83 0.18197 -0.12981 0.000001000.00000 171 D84 0.17848 -0.11577 0.000001000.00000 172 D85 -0.00921 0.00047 0.000001000.00000 173 D86 0.00505 0.04906 0.000001000.00000 174 D87 0.17219 -0.10082 0.000001000.00000 175 D88 -0.01209 -0.04752 0.000001000.00000 176 D89 0.00217 0.00106 0.000001000.00000 177 D90 0.16931 -0.14881 0.000001000.00000 178 D91 -0.17977 0.11142 0.000001000.00000 179 D92 -0.16551 0.16000 0.000001000.00000 180 D93 0.00163 0.01013 0.000001000.00000 181 D94 -0.08632 0.10355 0.000001000.00000 182 D95 0.10718 -0.07172 0.000001000.00000 183 D96 -0.00311 -0.03935 0.000001000.00000 184 D97 -0.00034 -0.05044 0.000001000.00000 185 D98 0.00446 0.04012 0.000001000.00000 186 D99 -0.00188 0.03922 0.000001000.00000 187 D100 0.00222 -0.00405 0.000001000.00000 188 D101 -0.00425 -0.02522 0.000001000.00000 189 D102 -0.18601 0.11647 0.000001000.00000 190 D103 0.01025 -0.00289 0.000001000.00000 191 D104 0.00378 -0.02406 0.000001000.00000 192 D105 -0.17798 0.11763 0.000001000.00000 193 D106 -0.11308 0.03391 0.000001000.00000 194 D107 -0.10667 0.06689 0.000001000.00000 195 D108 0.08077 -0.13789 0.000001000.00000 196 D109 0.08718 -0.10491 0.000001000.00000 RFO step: Lambda0=3.933768391D-09 Lambda=-7.62250121D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014145 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 0.00004 0.00000 0.00008 0.00008 2.63501 R2 2.81528 0.00000 0.00000 -0.00005 -0.00005 2.81523 R3 2.08293 0.00001 0.00000 0.00001 0.00001 2.08295 R4 4.10154 0.00000 0.00000 0.00005 0.00005 4.10158 R5 4.58009 0.00000 0.00000 -0.00018 -0.00018 4.57991 R6 2.63940 0.00005 0.00000 0.00006 0.00006 2.63947 R7 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R8 2.63498 0.00001 0.00000 0.00004 0.00004 2.63502 R9 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R10 4.99597 0.00001 0.00000 0.00043 0.00043 4.99640 R11 2.81529 0.00000 0.00000 -0.00006 -0.00006 2.81523 R12 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08294 R13 4.10115 0.00000 0.00000 0.00029 0.00029 4.10144 R14 4.57934 0.00000 0.00000 0.00034 0.00034 4.57969 R15 2.87635 0.00000 0.00000 -0.00003 -0.00003 2.87631 R16 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R17 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R18 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R19 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R20 2.81226 0.00000 0.00000 0.00000 0.00000 2.81226 R21 2.66463 0.00007 0.00000 0.00013 0.00013 2.66476 R22 2.06472 -0.00001 0.00000 -0.00006 -0.00006 2.06465 R23 2.66382 0.00001 0.00000 0.00002 0.00002 2.66384 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66380 0.00001 0.00000 0.00002 0.00002 2.66382 R26 2.81228 0.00001 0.00000 -0.00001 -0.00001 2.81226 R27 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R28 2.06460 0.00003 0.00000 0.00011 0.00011 2.06470 A1 2.08909 0.00000 0.00000 0.00002 0.00002 2.08911 A2 2.10290 0.00000 0.00000 -0.00010 -0.00010 2.10280 A3 1.61851 0.00000 0.00000 -0.00005 -0.00005 1.61845 A4 1.44792 0.00000 0.00000 -0.00007 -0.00007 1.44785 A5 2.02203 0.00001 0.00000 0.00006 0.00006 2.02209 A6 1.74166 0.00001 0.00000 0.00015 0.00015 1.74180 A7 2.20214 0.00000 0.00000 0.00015 0.00015 2.20229 A8 1.70272 0.00000 0.00000 -0.00005 -0.00005 1.70267 A9 1.41719 0.00000 0.00000 -0.00008 -0.00008 1.41711 A10 2.06154 -0.00001 0.00000 -0.00004 -0.00004 2.06151 A11 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A12 2.10128 0.00001 0.00000 0.00003 0.00003 2.10131 A13 2.06156 -0.00001 0.00000 -0.00003 -0.00003 2.06153 A14 2.10127 0.00001 0.00000 0.00003 0.00003 2.10130 A15 1.81892 0.00000 0.00000 -0.00011 -0.00011 1.81881 A16 2.10779 0.00000 0.00000 0.00000 0.00000 2.10778 A17 1.60404 0.00000 0.00000 0.00008 0.00008 1.60412 A18 2.08899 0.00000 0.00000 0.00005 0.00005 2.08904 A19 2.10293 -0.00001 0.00000 -0.00011 -0.00011 2.10282 A20 1.61857 0.00000 0.00000 -0.00001 -0.00001 1.61856 A21 2.02206 0.00000 0.00000 0.00007 0.00007 2.02213 A22 1.74195 0.00000 0.00000 -0.00006 -0.00006 1.74189 A23 2.20245 0.00001 0.00000 -0.00009 -0.00009 2.20236 A24 1.70244 0.00000 0.00000 0.00005 0.00005 1.70249 A25 1.41679 0.00000 0.00000 -0.00003 -0.00003 1.41675 A26 1.98122 0.00001 0.00000 0.00001 0.00001 1.98124 A27 1.92413 0.00000 0.00000 0.00004 0.00004 1.92417 A28 1.87296 -0.00001 0.00000 0.00003 0.00003 1.87299 A29 1.92038 -0.00001 0.00000 -0.00009 -0.00009 1.92029 A30 1.90508 0.00000 0.00000 0.00007 0.00007 1.90515 A31 1.85510 0.00000 0.00000 -0.00006 -0.00006 1.85504 A32 1.98127 0.00000 0.00000 0.00001 0.00001 1.98127 A33 1.92410 0.00000 0.00000 0.00005 0.00005 1.92416 A34 1.87303 0.00000 0.00000 -0.00003 -0.00003 1.87300 A35 1.92036 -0.00001 0.00000 -0.00007 -0.00007 1.92029 A36 1.90509 0.00000 0.00000 0.00005 0.00005 1.90514 A37 1.85503 0.00000 0.00000 -0.00002 -0.00002 1.85502 A38 1.73808 0.00000 0.00000 -0.00001 -0.00001 1.73807 A39 1.87524 -0.00001 0.00000 -0.00007 -0.00007 1.87517 A40 1.56439 0.00000 0.00000 -0.00011 -0.00011 1.56429 A41 1.86729 0.00000 0.00000 -0.00005 -0.00005 1.86724 A42 2.10154 0.00000 0.00000 0.00004 0.00004 2.10158 A43 2.19867 0.00001 0.00000 0.00011 0.00011 2.19878 A44 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A45 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35358 A46 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 A47 1.88348 0.00002 0.00000 0.00004 0.00004 1.88352 A48 1.90332 -0.00001 0.00000 -0.00004 -0.00004 1.90328 A49 2.02631 0.00000 0.00000 0.00001 0.00001 2.02632 A50 2.35355 0.00000 0.00000 0.00003 0.00003 2.35358 A51 1.87513 0.00000 0.00000 0.00001 0.00001 1.87513 A52 1.73809 0.00001 0.00000 0.00010 0.00010 1.73819 A53 1.56421 0.00000 0.00000 0.00002 0.00002 1.56423 A54 1.86725 0.00000 0.00000 0.00004 0.00004 1.86728 A55 2.19869 0.00001 0.00000 0.00013 0.00013 2.19882 A56 2.10173 -0.00001 0.00000 -0.00023 -0.00023 2.10149 A57 1.10954 0.00000 0.00000 0.00010 0.00010 1.10965 A58 1.35449 0.00000 0.00000 -0.00008 -0.00008 1.35441 A59 1.10968 0.00000 0.00000 -0.00001 -0.00001 1.10967 D1 -0.59977 0.00000 0.00000 0.00013 0.00013 -0.59964 D2 2.71081 0.00000 0.00000 0.00025 0.00025 2.71106 D3 2.94883 0.00000 0.00000 0.00017 0.00017 2.94900 D4 -0.02377 0.00000 0.00000 0.00029 0.00029 -0.02348 D5 1.19611 0.00001 0.00000 0.00027 0.00027 1.19638 D6 -1.77650 0.00001 0.00000 0.00039 0.00039 -1.77610 D7 1.63239 0.00001 0.00000 0.00027 0.00027 1.63266 D8 -1.34022 0.00001 0.00000 0.00039 0.00039 -1.33983 D9 0.57343 0.00000 0.00000 0.00016 0.00016 0.57359 D10 2.73692 0.00000 0.00000 0.00011 0.00011 2.73703 D11 -1.53313 0.00000 0.00000 0.00010 0.00010 -1.53302 D12 -2.95696 0.00000 0.00000 0.00009 0.00009 -2.95687 D13 -0.79347 0.00000 0.00000 0.00004 0.00004 -0.79343 D14 1.21967 0.00000 0.00000 0.00003 0.00003 1.21970 D15 -1.15209 0.00000 0.00000 0.00013 0.00013 -1.15197 D16 1.01139 0.00000 0.00000 0.00008 0.00008 1.01147 D17 3.02453 0.00000 0.00000 0.00007 0.00007 3.02461 D18 -1.24198 0.00000 0.00000 0.00012 0.00012 -1.24186 D19 0.92150 0.00000 0.00000 0.00007 0.00007 0.92158 D20 2.93464 0.00000 0.00000 0.00006 0.00006 2.93471 D21 -2.97928 0.00000 0.00000 -0.00002 -0.00002 -2.97930 D22 -1.03631 -0.00001 0.00000 -0.00009 -0.00009 -1.03640 D23 1.19528 0.00000 0.00000 -0.00004 -0.00004 1.19524 D24 -0.87152 0.00000 0.00000 0.00002 0.00002 -0.87150 D25 1.07145 -0.00001 0.00000 -0.00006 -0.00006 1.07139 D26 -2.98014 0.00000 0.00000 0.00000 0.00000 -2.98015 D27 1.18776 0.00000 0.00000 0.00010 0.00010 1.18787 D28 3.13074 0.00000 0.00000 0.00003 0.00003 3.13076 D29 -0.92086 0.00000 0.00000 0.00008 0.00008 -0.92078 D30 -1.92959 0.00000 0.00000 -0.00001 -0.00001 -1.92960 D31 0.19752 0.00000 0.00000 0.00001 0.00001 0.19753 D32 2.21661 0.00000 0.00000 0.00006 0.00006 2.21667 D33 0.00032 0.00000 0.00000 -0.00023 -0.00023 0.00010 D34 -2.97287 0.00000 0.00000 -0.00020 -0.00020 -2.97307 D35 -1.21259 0.00000 0.00000 -0.00016 -0.00016 -1.21275 D36 2.97359 0.00000 0.00000 -0.00035 -0.00035 2.97323 D37 0.00039 0.00000 0.00000 -0.00032 -0.00032 0.00007 D38 1.76068 0.00000 0.00000 -0.00029 -0.00029 1.76039 D39 0.59961 0.00000 0.00000 0.00007 0.00007 0.59967 D40 -2.94909 0.00000 0.00000 0.00011 0.00011 -2.94898 D41 -1.19664 0.00000 0.00000 0.00014 0.00014 -1.19650 D42 -2.71104 0.00000 0.00000 0.00004 0.00004 -2.71100 D43 0.02345 0.00000 0.00000 0.00008 0.00008 0.02353 D44 1.77590 0.00000 0.00000 0.00011 0.00011 1.77601 D45 0.97035 -0.00001 0.00000 -0.00009 -0.00009 0.97026 D46 3.10050 0.00000 0.00000 -0.00005 -0.00005 3.10045 D47 -0.57426 0.00000 0.00000 0.00019 0.00019 -0.57407 D48 -2.73776 0.00000 0.00000 0.00026 0.00026 -2.73750 D49 1.53223 0.00000 0.00000 0.00030 0.00030 1.53253 D50 2.95621 0.00000 0.00000 0.00019 0.00019 2.95641 D51 0.79271 0.00000 0.00000 0.00027 0.00027 0.79298 D52 -1.22049 0.00001 0.00000 0.00030 0.00030 -1.22019 D53 1.15150 0.00000 0.00000 0.00015 0.00015 1.15165 D54 -1.01201 0.00000 0.00000 0.00022 0.00022 -1.01178 D55 -3.02520 0.00000 0.00000 0.00026 0.00026 -3.02494 D56 1.24157 0.00000 0.00000 0.00024 0.00024 1.24181 D57 -0.92193 0.00000 0.00000 0.00031 0.00031 -0.92162 D58 -2.93513 0.00000 0.00000 0.00034 0.00034 -2.93478 D59 1.03591 0.00001 0.00000 0.00002 0.00002 1.03593 D60 2.97881 0.00001 0.00000 0.00010 0.00010 2.97890 D61 -1.19560 0.00000 0.00000 -0.00013 -0.00013 -1.19573 D62 -1.07181 0.00001 0.00000 -0.00002 -0.00002 -1.07184 D63 0.87109 0.00001 0.00000 0.00006 0.00006 0.87114 D64 2.97986 0.00000 0.00000 -0.00017 -0.00017 2.97970 D65 -3.13113 0.00000 0.00000 -0.00009 -0.00009 -3.13122 D66 -1.18823 0.00000 0.00000 -0.00001 -0.00001 -1.18824 D67 0.92055 0.00000 0.00000 -0.00024 -0.00024 0.92031 D68 -0.19790 0.00000 0.00000 -0.00020 -0.00020 -0.19809 D69 -2.21680 0.00000 0.00000 -0.00024 -0.00024 -2.21704 D70 0.00062 0.00000 0.00000 -0.00029 -0.00029 0.00033 D71 -2.16490 -0.00001 0.00000 -0.00031 -0.00031 -2.16521 D72 2.08901 0.00000 0.00000 -0.00028 -0.00028 2.08873 D73 2.16616 0.00000 0.00000 -0.00029 -0.00029 2.16587 D74 0.00064 0.00000 0.00000 -0.00031 -0.00031 0.00033 D75 -2.02863 0.00000 0.00000 -0.00028 -0.00028 -2.02891 D76 -2.08766 0.00000 0.00000 -0.00038 -0.00038 -2.08804 D77 2.03000 -0.00001 0.00000 -0.00039 -0.00039 2.02961 D78 0.00073 0.00000 0.00000 -0.00037 -0.00037 0.00037 D79 1.93901 0.00000 0.00000 0.00011 0.00011 1.93912 D80 -1.20544 -0.00001 0.00000 0.00006 0.00006 -1.20538 D81 -0.01022 0.00001 0.00000 0.00021 0.00021 -0.01001 D82 3.12852 0.00000 0.00000 0.00015 0.00015 3.12867 D83 -2.68167 0.00000 0.00000 -0.00001 -0.00001 -2.68168 D84 0.45707 0.00000 0.00000 -0.00007 -0.00007 0.45700 D85 0.00025 0.00000 0.00000 0.00002 0.00002 0.00027 D86 -1.85272 0.00000 0.00000 -0.00010 -0.00010 -1.85282 D87 1.79231 0.00000 0.00000 0.00011 0.00011 1.79242 D88 1.85326 0.00000 0.00000 -0.00004 -0.00004 1.85322 D89 0.00030 0.00000 0.00000 -0.00016 -0.00016 0.00013 D90 -2.63787 0.00000 0.00000 0.00005 0.00005 -2.63782 D91 -1.79215 0.00000 0.00000 0.00017 0.00017 -1.79197 D92 2.63808 0.00000 0.00000 0.00005 0.00005 2.63812 D93 -0.00009 0.00000 0.00000 0.00026 0.00026 0.00018 D94 -1.76125 -0.00001 0.00000 0.00007 0.00007 -1.76118 D95 1.94526 -0.00001 0.00000 -0.00014 -0.00014 1.94512 D96 0.01630 -0.00001 0.00000 -0.00017 -0.00017 0.01613 D97 -3.12304 0.00000 0.00000 -0.00012 -0.00012 -3.12316 D98 -0.01612 0.00000 0.00000 0.00007 0.00007 -0.01605 D99 3.12329 0.00000 0.00000 -0.00007 -0.00007 3.12322 D100 -1.93937 0.00000 0.00000 0.00001 0.00001 -1.93936 D101 0.00972 0.00000 0.00000 0.00007 0.00007 0.00979 D102 2.68148 0.00000 0.00000 -0.00002 -0.00002 2.68146 D103 1.20499 0.00000 0.00000 0.00018 0.00018 1.20518 D104 -3.12910 0.00000 0.00000 0.00024 0.00024 -3.12886 D105 -0.45734 0.00000 0.00000 0.00016 0.00016 -0.45719 D106 -1.41922 0.00000 0.00000 -0.00006 -0.00006 -1.41927 D107 -1.94497 0.00000 0.00000 -0.00006 -0.00006 -1.94503 D108 2.28694 0.00001 0.00000 0.00010 0.00010 2.28703 D109 1.76118 0.00000 0.00000 0.00010 0.00010 1.76128 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-3.614558D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 1.342 1.5044 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4898 1.4818 1.5352 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1022 1.1011 1.1181 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1704 2.1522 1.536 -DE/DX = 0.0 ! ! R5 R(1,20) 2.4237 1.5379 2.1856 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3967 1.4477 1.3441 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0995 1.1 1.0932 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3944 1.342 1.5043 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0995 1.1 1.0932 -DE/DX = 0.0 ! ! R10 R(3,23) 2.6438 1.5516 2.7353 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4898 1.4818 1.5352 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1023 1.1011 1.1181 -DE/DX = 0.0 ! ! R13 R(4,19) 2.1702 2.15 1.5364 -DE/DX = 0.0 ! ! R14 R(4,23) 2.4233 1.4074 2.186 -DE/DX = 0.0 ! ! R15 R(5,6) 1.5221 1.5218 1.5254 -DE/DX = 0.0 ! ! R16 R(5,11) 1.124 1.1255 1.1207 -DE/DX = 0.0 ! ! R17 R(5,12) 1.1262 1.1255 1.1192 -DE/DX = 0.0 ! ! R18 R(6,13) 1.124 1.1255 1.1207 -DE/DX = 0.0 ! ! R19 R(6,14) 1.1262 1.1255 1.1192 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4882 1.4975 1.5109 -DE/DX = 0.0 ! ! R21 R(15,19) 1.4101 1.3487 1.5493 -DE/DX = 0.0001 ! ! R22 R(15,20) 1.0926 1.0906 1.1209 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4096 1.4093 1.3985 -DE/DX = 0.0 ! ! R24 R(16,21) 1.2205 1.2165 1.2199 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4096 1.4093 1.3985 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4882 1.4975 1.511 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2205 1.2165 1.2199 -DE/DX = 0.0 ! ! R28 R(19,23) 1.0925 1.0906 1.121 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6959 123.3892 107.4794 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4875 121.351 112.6401 -DE/DX = 0.0 ! ! A3 A(2,1,15) 92.7336 77.3283 106.6452 -DE/DX = 0.0 ! ! A4 A(2,1,20) 82.9596 68.8471 93.8354 -DE/DX = 0.0 ! ! A5 A(6,1,7) 115.8536 115.2599 110.8949 -DE/DX = 0.0 ! ! A6 A(6,1,15) 99.7896 85.7376 108.654 -DE/DX = 0.0 ! ! A7 A(6,1,20) 126.1731 113.453 137.499 -DE/DX = 0.0 ! ! A8 A(7,1,15) 97.5585 108.2754 110.3427 -DE/DX = 0.0 ! ! A9 A(7,1,20) 81.1988 89.0691 92.9635 -DE/DX = 0.0 ! ! A10 A(1,2,3) 118.1177 120.6853 114.2342 -DE/DX = 0.0 ! ! A11 A(1,2,8) 120.7679 121.828 119.654 -DE/DX = 0.0 ! ! A12 A(3,2,8) 120.3947 117.4867 126.1078 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1185 120.6853 114.2308 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.394 117.4866 126.1097 -DE/DX = 0.0 ! ! A15 A(2,3,23) 104.2163 112.4567 100.7235 -DE/DX = 0.0 ! ! A16 A(4,3,9) 120.7672 121.8281 119.6557 -DE/DX = 0.0 ! ! A17 A(9,3,23) 91.9049 100.0423 111.4284 -DE/DX = 0.0 ! ! A18 A(3,4,5) 119.6905 123.389 107.4731 -DE/DX = 0.0 ! ! A19 A(3,4,10) 120.4891 121.3511 112.6404 -DE/DX = 0.0 ! ! A20 A(3,4,19) 92.7372 77.0028 106.6428 -DE/DX = 0.0 ! ! A21 A(5,4,10) 115.8555 115.2599 110.8943 -DE/DX = 0.0 ! ! A22 A(5,4,19) 99.8064 82.8321 108.6532 -DE/DX = 0.0 ! ! A23 A(5,4,23) 126.1913 108.4822 137.4923 -DE/DX = 0.0 ! ! A24 A(10,4,19) 97.5428 111.7941 110.352 -DE/DX = 0.0 ! ! A25 A(10,4,23) 81.1759 94.0083 92.9761 -DE/DX = 0.0 ! ! A26 A(4,5,6) 113.5158 115.9256 110.0668 -DE/DX = 0.0 ! ! A27 A(4,5,11) 110.2447 108.0678 109.3158 -DE/DX = 0.0 ! ! A28 A(4,5,12) 107.313 108.0638 109.0513 -DE/DX = 0.0 ! ! A29 A(6,5,11) 110.0296 109.0052 110.4124 -DE/DX = 0.0 ! ! A30 A(6,5,12) 109.1533 109.0046 110.3341 -DE/DX = 0.0 ! ! A31 A(11,5,12) 106.2894 106.3591 107.61 -DE/DX = 0.0 ! ! A32 A(1,6,5) 113.5182 115.9256 110.0705 -DE/DX = 0.0 ! ! A33 A(1,6,13) 110.2431 108.0658 109.3148 -DE/DX = 0.0 ! ! A34 A(1,6,14) 107.3166 108.0656 109.0505 -DE/DX = 0.0 ! ! A35 A(5,6,13) 110.0286 109.0064 110.4129 -DE/DX = 0.0 ! ! A36 A(5,6,14) 109.1535 109.0034 110.3321 -DE/DX = 0.0 ! ! A37 A(13,6,14) 106.2857 106.3592 107.6094 -DE/DX = 0.0 ! ! A38 A(1,15,16) 99.5846 127.4492 113.1859 -DE/DX = 0.0 ! ! A39 A(1,15,19) 107.4436 106.1549 109.5807 -DE/DX = 0.0 ! ! A40 A(1,15,20) 89.6332 42.586 109.7004 -DE/DX = 0.0 ! ! A41 A(16,15,19) 106.9877 107.9792 104.1122 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.4093 121.6289 108.8936 -DE/DX = 0.0 ! ! A43 A(19,15,20) 125.9745 130.392 111.2811 -DE/DX = 0.0 ! ! A44 A(15,16,17) 109.0506 108.2666 111.0613 -DE/DX = 0.0 ! ! A45 A(15,16,21) 134.8508 134.7039 133.2225 -DE/DX = 0.0 ! ! A46 A(17,16,21) 116.0984 117.0295 115.7078 -DE/DX = 0.0 ! ! A47 A(16,17,18) 107.9155 107.5085 109.6394 -DE/DX = 0.0 ! ! A48 A(17,18,19) 109.0521 108.2666 111.0613 -DE/DX = 0.0 ! ! A49 A(17,18,22) 116.0991 117.0295 115.708 -DE/DX = 0.0 ! ! A50 A(19,18,22) 134.8487 134.7039 133.2226 -DE/DX = 0.0 ! ! A51 A(4,19,15) 107.4369 113.74 109.5787 -DE/DX = 0.0 ! ! A52 A(4,19,18) 99.5854 124.7803 113.1912 -DE/DX = 0.0 ! ! A53 A(4,19,23) 89.6226 35.2175 109.7064 -DE/DX = 0.0 ! ! A54 A(15,19,18) 106.9853 107.9792 104.1098 -DE/DX = 0.0 ! ! A55 A(15,19,23) 125.9757 130.392 111.2771 -DE/DX = 0.0 ! ! A56 A(18,19,23) 120.42 121.6288 108.8899 -DE/DX = 0.0 ! ! A57 A(1,20,15) 63.5722 108.7383 41.4272 -DE/DX = 0.0 ! ! A58 A(3,23,19) 77.6064 116.8603 62.9277 -DE/DX = 0.0 ! ! A59 A(4,23,19) 63.5799 118.24 41.4273 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -34.3645 -0.0045 -57.5647 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 155.3177 179.9983 121.7549 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 168.9557 179.9927 179.9909 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.3621 -0.0045 -0.6894 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 68.532 76.1425 58.8042 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) -101.7858 -103.8548 -121.8761 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 93.5288 104.8332 85.1665 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) -76.789 -75.1641 -95.5139 -DE/DX = 0.0 ! ! D9 D(2,1,6,5) 32.8552 -0.0184 55.02 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) 156.814 122.6287 176.4553 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -87.8416 -122.6614 -66.1465 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -169.4213 179.9843 178.5382 -DE/DX = 0.0 ! ! D13 D(7,1,6,13) -45.4626 -57.3687 -60.0264 -DE/DX = 0.0 ! ! D14 D(7,1,6,14) 69.8818 57.3413 57.3717 -DE/DX = 0.0 ! ! D15 D(15,1,6,5) -66.0102 -71.8037 -60.0211 -DE/DX = 0.0 ! ! D16 D(15,1,6,13) 57.9486 50.8434 61.4142 -DE/DX = 0.0 ! ! D17 D(15,1,6,14) 173.293 165.5533 178.8124 -DE/DX = 0.0 ! ! D18 D(20,1,6,5) -71.1605 -79.3476 -61.5599 -DE/DX = 0.0 ! ! D19 D(20,1,6,13) 52.7983 43.2995 59.8754 -DE/DX = 0.0 ! ! D20 D(20,1,6,14) 168.1427 158.0094 177.2736 -DE/DX = 0.0 ! ! D21 D(2,1,15,16) -170.7002 167.129 -171.591 -DE/DX = 0.0 ! ! D22 D(2,1,15,19) -59.3759 -64.0671 -55.8772 -DE/DX = 0.0 ! ! D23 D(2,1,15,20) 68.4847 68.918 66.5708 -DE/DX = 0.0 ! ! D24 D(6,1,15,16) -49.9345 -67.2527 -56.0085 -DE/DX = 0.0 ! ! D25 D(6,1,15,19) 61.3897 61.5512 59.7053 -DE/DX = 0.0 ! ! D26 D(6,1,15,20) -170.7496 -165.4636 -177.8467 -DE/DX = 0.0 ! ! D27 D(7,1,15,16) 68.0537 47.9629 65.7697 -DE/DX = 0.0 ! ! D28 D(7,1,15,19) 179.3779 176.7668 -178.5165 -DE/DX = 0.0 ! ! D29 D(7,1,15,20) -52.7614 -50.2481 -56.0685 -DE/DX = 0.0 ! ! D30 D(2,1,20,15) -110.5574 -102.5491 -118.2274 -DE/DX = 0.0 ! ! D31 D(6,1,20,15) 11.3169 15.8334 3.0205 -DE/DX = 0.0 ! ! D32 D(7,1,20,15) 127.0026 133.1021 128.831 -DE/DX = 0.0 ! ! D33 D(1,2,3,4) 0.0186 0.0107 -0.0074 -DE/DX = 0.0 ! ! D34 D(1,2,3,9) -170.3329 -179.9863 179.2742 -DE/DX = 0.0 ! ! D35 D(1,2,3,23) -69.4762 -64.6624 -53.9707 -DE/DX = 0.0 ! ! D36 D(8,2,3,4) 170.374 -179.992 -179.2756 -DE/DX = 0.0 ! ! D37 D(8,2,3,9) 0.0225 0.011 0.006 -DE/DX = 0.0 ! ! D38 D(8,2,3,23) 100.8792 115.3349 126.7611 -DE/DX = 0.0 ! ! D39 D(2,3,4,5) 34.3548 0.0081 57.5813 -DE/DX = 0.0 ! ! D40 D(2,3,4,10) -168.9702 -179.9951 -179.9793 -DE/DX = 0.0 ! ! D41 D(2,3,4,19) -68.5624 -72.2034 -58.7825 -DE/DX = 0.0 ! ! D42 D(9,3,4,5) -155.3313 -179.995 -121.7508 -DE/DX = 0.0 ! ! D43 D(9,3,4,10) 1.3437 0.0017 0.6885 -DE/DX = 0.0 ! ! D44 D(9,3,4,19) 101.7515 107.7935 121.8853 -DE/DX = 0.0 ! ! D45 D(2,3,23,19) 55.5969 6.4557 71.4659 -DE/DX = 0.0 ! ! D46 D(9,3,23,19) 177.6457 131.9329 -152.589 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) -32.9026 -0.0304 -55.0411 -DE/DX = 0.0 ! ! D48 D(3,4,5,11) -156.8622 -122.6775 -176.4741 -DE/DX = 0.0 ! ! D49 D(3,4,5,12) 87.7902 122.6127 66.126 -DE/DX = 0.0 ! ! D50 D(10,4,5,6) 169.3786 179.9727 -178.5551 -DE/DX = 0.0 ! ! D51 D(10,4,5,11) 45.419 57.3256 60.0118 -DE/DX = 0.0 ! ! D52 D(10,4,5,12) -69.9287 -57.3843 -57.3881 -DE/DX = 0.0 ! ! D53 D(19,4,5,6) 65.9759 69.2147 59.9936 -DE/DX = 0.0 ! ! D54 D(19,4,5,11) -57.9837 -53.4324 -61.4394 -DE/DX = 0.0 ! ! D55 D(19,4,5,12) -173.3314 -168.1422 -178.8393 -DE/DX = 0.0 ! ! D56 D(23,4,5,6) 71.1368 76.1329 61.5281 -DE/DX = 0.0 ! ! D57 D(23,4,5,11) -52.8228 -46.5142 -59.9049 -DE/DX = 0.0 ! ! D58 D(23,4,5,12) -168.1705 -161.224 -177.3048 -DE/DX = 0.0 ! ! D59 D(3,4,19,15) 59.3533 59.1278 55.8713 -DE/DX = 0.0 ! ! D60 D(3,4,19,18) 170.6732 -165.1472 171.5841 -DE/DX = 0.0 ! ! D61 D(3,4,19,23) -68.5028 -68.0661 -66.5743 -DE/DX = 0.0 ! ! D62 D(5,4,19,15) -61.4103 -67.6181 -59.7023 -DE/DX = 0.0 ! ! D63 D(5,4,19,18) 49.9096 68.107 56.0104 -DE/DX = 0.0 ! ! D64 D(5,4,19,23) 170.7336 165.1881 177.852 -DE/DX = 0.0 ! ! D65 D(10,4,19,15) -179.4004 177.9943 178.515 -DE/DX = 0.0 ! ! D66 D(10,4,19,18) -68.0806 -46.2806 -65.7723 -DE/DX = 0.0 ! ! D67 D(10,4,19,23) 52.7435 50.8005 56.0693 -DE/DX = 0.0 ! ! D68 D(5,4,23,19) -11.3387 -15.5122 -3.0126 -DE/DX = 0.0 ! ! D69 D(10,4,23,19) -127.0132 -133.8361 -128.8338 -DE/DX = 0.0 ! ! D70 D(4,5,6,1) 0.0356 0.0338 0.0115 -DE/DX = 0.0 ! ! D71 D(4,5,6,13) -124.0396 -122.1162 -120.7664 -DE/DX = 0.0 ! ! D72 D(4,5,6,14) 119.6917 122.1813 120.408 -DE/DX = 0.0 ! ! D73 D(11,5,6,1) 124.1121 122.1856 120.7878 -DE/DX = 0.0 ! ! D74 D(11,5,6,13) 0.0368 0.0355 0.0099 -DE/DX = 0.0 ! ! D75 D(11,5,6,14) -116.2319 -115.667 -118.8157 -DE/DX = 0.0 ! ! D76 D(12,5,6,1) -119.6142 -122.1121 -120.3849 -DE/DX = 0.0 ! ! D77 D(12,5,6,13) 116.3106 115.7378 118.8373 -DE/DX = 0.0 ! ! D78 D(12,5,6,14) 0.0418 0.0353 0.0117 -DE/DX = 0.0 ! ! D79 D(1,15,16,17) 111.0972 128.1467 119.6872 -DE/DX = 0.0 ! ! D80 D(1,15,16,21) -69.0664 -51.9553 -61.4428 -DE/DX = 0.0 ! ! D81 D(19,15,16,17) -0.5856 0.0482 0.766 -DE/DX = 0.0 ! ! D82 D(19,15,16,21) 179.2509 179.9462 179.636 -DE/DX = 0.0 ! ! D83 D(20,15,16,17) -153.6484 -179.9845 -118.0236 -DE/DX = 0.0 ! ! D84 D(20,15,16,21) 26.188 -0.0865 60.8464 -DE/DX = 0.0 ! ! D85 D(1,15,19,4) 0.0141 3.4462 0.0017 -DE/DX = 0.0 ! ! D86 D(1,15,19,18) -106.1529 -139.4817 -121.3555 -DE/DX = 0.0 ! ! D87 D(1,15,19,23) 102.6915 40.5426 121.507 -DE/DX = 0.0 ! ! D88 D(16,15,19,4) 106.1839 142.8715 121.3549 -DE/DX = 0.0 ! ! D89 D(16,15,19,18) 0.0169 -0.0564 -0.0023 -DE/DX = 0.0 ! ! D90 D(16,15,19,23) -151.1387 179.9679 -117.1398 -DE/DX = 0.0 ! ! D91 D(20,15,19,4) -102.6824 -37.0919 -121.5 -DE/DX = 0.0 ! ! D92 D(20,15,19,18) 151.1507 179.9802 117.1429 -DE/DX = 0.0 ! ! D93 D(20,15,19,23) -0.0049 0.0044 0.0053 -DE/DX = 0.0 ! ! D94 D(16,15,20,1) -100.9125 -112.6567 -124.3713 -DE/DX = 0.0 ! ! D95 D(19,15,20,1) 111.4551 67.3024 121.4319 -DE/DX = 0.0 ! ! D96 D(15,16,17,18) 0.9339 -0.0179 -1.287 -DE/DX = 0.0 ! ! D97 D(21,16,17,18) -178.937 -179.9365 179.6269 -DE/DX = 0.0 ! ! D98 D(16,17,18,19) -0.9233 -0.0157 1.2854 -DE/DX = 0.0 ! ! D99 D(16,17,18,22) 178.9511 -179.9018 -179.6129 -DE/DX = 0.0 ! ! D100 D(17,18,19,4) -111.118 -137.7441 -119.6821 -DE/DX = 0.0 ! ! D101 D(17,18,19,15) 0.557 0.0469 -0.7621 -DE/DX = 0.0 ! ! D102 D(17,18,19,23) 153.6372 -179.9748 118.02 -DE/DX = 0.0 ! ! D103 D(22,18,19,4) 69.041 42.1131 61.4286 -DE/DX = 0.0 ! ! D104 D(22,18,19,15) -179.284 179.9042 -179.6513 -DE/DX = 0.0 ! ! D105 D(22,18,19,23) -26.2038 -0.1175 -60.8693 -DE/DX = 0.0 ! ! D106 D(15,19,23,3) -81.3151 -12.0137 -88.5423 -DE/DX = 0.0 ! ! D107 D(15,19,23,4) -111.4387 -73.2173 -121.4308 -DE/DX = 0.0 ! ! D108 D(18,19,23,3) 131.0319 168.0134 157.268 -DE/DX = 0.0 ! ! D109 D(18,19,23,4) 100.9082 106.8098 124.3795 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395742 1.354819 0.152278 2 6 0 -2.333374 0.698555 -0.644191 3 6 0 -2.332467 -0.698153 -0.646787 4 6 0 -1.394227 -1.356185 0.147554 5 6 0 -0.986779 -0.763787 1.452358 6 6 0 -0.987179 0.758308 1.454852 7 1 0 -1.237695 2.440895 0.050334 8 1 0 -2.944171 1.255798 -1.368959 9 1 0 -2.942259 -1.253477 -1.373867 10 1 0 -1.234892 -2.441721 0.041802 11 1 0 0.024727 -1.149000 1.755473 12 1 0 -1.712074 -1.134745 2.229914 13 1 0 0.024332 1.143042 1.758583 14 1 0 -1.712099 1.126336 2.234149 15 6 0 0.264217 0.707186 -1.087045 16 6 0 1.399087 1.141360 -0.227831 17 8 0 2.053027 0.001181 0.281500 18 6 0 1.400303 -1.138238 -0.231047 19 6 0 0.265112 -0.702874 -1.089252 20 1 0 -0.096297 1.350043 -1.893607 21 8 0 1.860203 2.220092 0.108943 22 8 0 1.862392 -2.217440 0.102886 23 1 0 -0.094630 -1.343639 -1.897734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394345 0.000000 3 C 2.393878 1.396711 0.000000 4 C 2.711008 2.393912 1.394373 0.000000 5 C 2.519117 2.889166 2.494313 1.489787 0.000000 6 C 1.489782 2.494353 2.889285 2.519087 1.522096 7 H 1.102240 2.172239 3.396781 3.801548 3.506938 8 H 2.172924 1.099491 2.171092 3.394789 3.983709 9 H 3.394707 2.171082 1.099489 2.172940 3.471490 10 H 3.801552 3.396850 2.172293 1.102253 2.206059 11 H 3.295008 3.838293 3.395657 2.154475 1.124017 12 H 3.258000 3.465182 2.975048 2.118086 1.126169 13 H 2.154456 3.395538 3.838009 3.294520 2.179935 14 H 2.118129 2.975537 3.466037 3.258502 2.170219 15 C 2.170441 2.635085 2.985226 2.920988 3.190191 16 C 2.828625 3.781626 4.181367 3.765800 3.484964 17 O 3.707161 4.536932 4.536887 3.707283 3.346118 18 C 3.765653 4.181488 3.781546 2.828469 2.944865 19 C 2.921290 2.985668 2.634998 2.170233 2.833853 20 H 2.423680 2.643859 3.278738 3.629687 4.056688 21 O 3.369237 4.524199 5.163891 4.835552 4.337465 22 O 4.835174 5.163875 4.524056 3.368876 3.471593 23 H 3.630030 3.279314 2.643754 2.423285 3.515007 6 7 8 9 10 6 C 0.000000 7 H 2.206021 0.000000 8 H 3.471488 2.516129 0.000000 9 H 3.983876 4.310715 2.509281 0.000000 10 H 3.506888 4.882624 4.310862 2.516176 0.000000 11 H 2.179943 4.169958 4.935534 4.313547 2.488863 12 H 2.170217 4.214357 4.492733 3.809815 2.593015 13 H 1.124023 2.489026 4.313496 4.935201 4.169354 14 H 1.126169 2.592715 3.810137 4.493838 4.214872 15 C 2.833698 2.560296 3.267140 3.769344 3.665684 16 C 2.944897 2.952758 4.492122 5.088804 4.455224 17 O 3.345572 4.102986 5.410182 5.409925 4.103126 18 C 3.484138 4.455154 5.089274 4.491899 2.952587 19 C 3.189946 3.666110 3.770163 3.266710 2.559861 20 H 3.515110 2.504327 2.897330 3.892036 4.406777 21 O 3.472156 3.106310 5.118209 6.109668 5.596126 22 O 4.336236 5.595836 6.110054 5.118075 3.105995 23 H 4.056434 4.407296 3.893143 2.896818 2.503553 11 12 13 14 15 11 H 0.000000 12 H 1.800493 0.000000 13 H 2.292044 2.902683 0.000000 14 H 2.902215 2.261085 1.800454 0.000000 15 C 3.403335 4.277926 2.888792 3.887395 0.000000 16 C 3.326877 4.571705 2.415739 3.967499 1.488182 17 O 2.758535 4.388922 2.757032 4.388051 2.360339 18 C 2.416317 3.967774 3.325081 4.570835 2.330025 19 C 2.889512 3.887498 3.402286 4.277893 1.410062 20 H 4.424438 5.078221 3.660041 4.438381 1.092601 21 O 4.175023 5.339907 2.692911 4.298156 2.503287 22 O 2.692512 4.298056 4.172845 5.338549 3.538861 23 H 3.660335 4.438157 4.423391 5.078330 2.234250 16 17 18 19 20 16 C 0.000000 17 O 1.409633 0.000000 18 C 2.279601 1.409621 0.000000 19 C 2.330053 2.360359 1.488192 0.000000 20 H 2.248229 3.342172 3.345962 2.234294 0.000000 21 O 1.220536 2.233948 3.406682 3.538887 2.931738 22 O 3.406694 2.233948 1.220538 2.503279 4.533142 23 H 3.345891 3.342160 2.248301 1.092537 2.693686 21 22 23 21 O 0.000000 22 O 4.437536 0.000000 23 H 4.533024 2.931884 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 -1.370357 1.355659 0.134750 2 6 0 -2.306569 0.698967 -0.663034 3 6 0 -2.306649 -0.697744 -0.663713 4 6 0 -1.370759 -1.355349 0.133746 5 6 0 -0.965977 -0.761449 1.438698 6 6 0 -0.965300 0.760648 1.439105 7 1 0 -1.211296 2.441482 0.031692 8 1 0 -2.915253 1.255648 -1.390009 9 1 0 -2.915114 -1.253633 -1.391472 10 1 0 -1.211946 -2.441142 0.029860 11 1 0 0.044536 -1.146962 1.744734 12 1 0 -1.693372 -1.130826 2.215044 13 1 0 0.045764 1.145082 1.744701 14 1 0 -1.691799 1.130259 2.216178 15 6 0 0.292068 0.705151 -1.099752 16 6 0 1.425211 1.139700 -0.238451 17 8 0 2.077134 -0.000242 0.273988 18 6 0 1.424813 -1.139901 -0.238540 19 6 0 0.291965 -0.704911 -1.100024 20 1 0 -0.066080 1.347155 -1.908046 21 8 0 1.886297 2.218566 0.097933 22 8 0 1.885343 -2.218970 0.097965 23 1 0 -0.066320 -1.346531 -1.908475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200995 0.8809309 0.6754599 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55558 -1.45667 -1.44457 -1.36912 -1.23240 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97164 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81030 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48021 -0.46963 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13248 0.13833 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080685 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148968 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148959 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080728 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151525 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151526 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861880 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859924 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859926 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861877 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892486 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892505 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897097 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205237 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677300 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264523 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677295 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.205160 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829385 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263260 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263271 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829380 Mulliken charges: 1 1 C -0.080685 2 C -0.148968 3 C -0.148959 4 C -0.080728 5 C -0.151525 6 C -0.151526 7 H 0.138120 8 H 0.140076 9 H 0.140074 10 H 0.138123 11 H 0.107514 12 H 0.102895 13 H 0.107495 14 H 0.102903 15 C -0.205237 16 C 0.322700 17 O -0.264523 18 C 0.322705 19 C -0.205160 20 H 0.170615 21 O -0.263260 22 O -0.263271 23 H 0.170620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057435 2 C -0.008892 3 C -0.008885 4 C 0.057396 5 C 0.058884 6 C 0.058872 15 C -0.034622 16 C 0.322700 17 O -0.264523 18 C 0.322705 19 C -0.034540 21 O -0.263260 22 O -0.263271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2718 Y= 0.0008 Z= -1.7788 Tot= 5.5638 N-N= 4.705669567525D+02 E-N=-8.432849751937D+02 KE=-4.715069125180D+01 1|1| IMPERIAL COLLEGE-CHWS-144|FTS|RAM1|ZDO|C10H10O3|JRH111|01-Nov-201 3|0||# opt=(calcfc,qst3) freq am1 geom=connectivity||JHooton_Exo_QST3| |0,1|C,-1.395742383,1.354818824,0.1522777473|C,-2.3333742437,0.6985552 333,-0.6441912484|C,-2.332467171,-0.6981532024,-0.6467872596|C,-1.3942 273312,-1.3561849144,0.1475535215|C,-0.9867790046,-0.763786573,1.45235 80337|C,-0.9871791969,0.7583077275,1.4548522255|H,-1.237694998,2.44089 45166,0.0503337462|H,-2.9441711113,1.2557984929,-1.3689592599|H,-2.942 2586615,-1.2534773721,-1.3738666629|H,-1.2348920753,-2.4417214034,0.04 18016761|H,0.0247274211,-1.148999843,1.7554733741|H,-1.7120736922,-1.1 347448059,2.229914428|H,0.0243323816,1.1430418436,1.7585834231|H,-1.71 20991127,1.1263363712,2.2341485123|C,0.2642167154,0.7071860426,-1.0870 451024|C,1.3990866777,1.1413602117,-0.2278309573|O,2.0530273911,0.0011 812636,0.2814996525|C,1.40030301,-1.1382383487,-0.2310474672|C,0.26511 20572,-0.702874012,-1.0892523386|H,-0.0962974101,1.3500427363,-1.89360 72414|O,1.8602028609,2.2200921538,0.108942931|O,1.8623921097,-2.217439 6504,0.1028859195|H,-0.0946302333,-1.3436392918,-1.8977336529||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=4.631e-009|RMSF=1.882e- 005|Dipole=-2.0757255,-0.0002197,-0.6949117|PG=C01 [X(C10H10O3)]||@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 01 15:02:27 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" ---------------- JHooton_Exo_QST3 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.395742383,1.354818824,0.1522777473 C,0,-2.3333742437,0.6985552333,-0.6441912484 C,0,-2.332467171,-0.6981532024,-0.6467872596 C,0,-1.3942273312,-1.3561849144,0.1475535215 C,0,-0.9867790046,-0.763786573,1.4523580337 C,0,-0.9871791969,0.7583077275,1.4548522255 H,0,-1.237694998,2.4408945166,0.0503337462 H,0,-2.9441711113,1.2557984929,-1.3689592599 H,0,-2.9422586615,-1.2534773721,-1.3738666629 H,0,-1.2348920753,-2.4417214034,0.0418016761 H,0,0.0247274211,-1.148999843,1.7554733741 H,0,-1.7120736922,-1.1347448059,2.229914428 H,0,0.0243323816,1.1430418436,1.7585834231 H,0,-1.7120991127,1.1263363712,2.2341485123 C,0,0.2642167154,0.7071860426,-1.0870451024 C,0,1.3990866777,1.1413602117,-0.2278309573 O,0,2.0530273911,0.0011812636,0.2814996525 C,0,1.40030301,-1.1382383487,-0.2310474672 C,0,0.2651120572,-0.702874012,-1.0892523386 H,0,-0.0962974101,1.3500427363,-1.8936072414 O,0,1.8602028609,2.2200921538,0.108942931 O,0,1.8623921097,-2.2174396504,0.1028859195 H,0,-0.0946302333,-1.3436392918,-1.8977336529 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4898 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1022 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.4237 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3967 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0995 calculate D2E/DX2 analytically ! ! R10 R(3,23) 2.6438 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4898 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1023 calculate D2E/DX2 analytically ! ! R13 R(4,19) 2.1702 calculate D2E/DX2 analytically ! ! R14 R(4,23) 2.4233 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.5221 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.124 calculate D2E/DX2 analytically ! ! R17 R(5,12) 1.1262 calculate D2E/DX2 analytically ! ! R18 R(6,13) 1.124 calculate D2E/DX2 analytically ! ! R19 R(6,14) 1.1262 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4101 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.0926 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(16,21) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.4096 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4882 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.2205 calculate D2E/DX2 analytically ! ! R28 R(19,23) 1.0925 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6959 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.4875 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 92.7336 calculate D2E/DX2 analytically ! ! A4 A(2,1,20) 82.9596 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 115.8536 calculate D2E/DX2 analytically ! ! A6 A(6,1,15) 99.7896 calculate D2E/DX2 analytically ! ! A7 A(6,1,20) 126.1731 calculate D2E/DX2 analytically ! ! A8 A(7,1,15) 97.5585 calculate D2E/DX2 analytically ! ! A9 A(7,1,20) 81.1988 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 118.1177 calculate D2E/DX2 analytically ! ! A11 A(1,2,8) 120.7679 calculate D2E/DX2 analytically ! ! A12 A(3,2,8) 120.3947 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.1185 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.394 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 104.2163 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 120.7672 calculate D2E/DX2 analytically ! ! A17 A(9,3,23) 91.9049 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 119.6905 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 120.4891 calculate D2E/DX2 analytically ! ! A20 A(3,4,19) 92.7372 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 115.8555 calculate D2E/DX2 analytically ! ! A22 A(5,4,19) 99.8064 calculate D2E/DX2 analytically ! ! A23 A(5,4,23) 126.1913 calculate D2E/DX2 analytically ! ! A24 A(10,4,19) 97.5428 calculate D2E/DX2 analytically ! ! A25 A(10,4,23) 81.1759 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 113.5158 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 110.2447 calculate D2E/DX2 analytically ! ! A28 A(4,5,12) 107.313 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 110.0296 calculate D2E/DX2 analytically ! ! A30 A(6,5,12) 109.1533 calculate D2E/DX2 analytically ! ! A31 A(11,5,12) 106.2894 calculate D2E/DX2 analytically ! ! A32 A(1,6,5) 113.5182 calculate D2E/DX2 analytically ! ! A33 A(1,6,13) 110.2431 calculate D2E/DX2 analytically ! ! A34 A(1,6,14) 107.3166 calculate D2E/DX2 analytically ! ! A35 A(5,6,13) 110.0286 calculate D2E/DX2 analytically ! ! A36 A(5,6,14) 109.1535 calculate D2E/DX2 analytically ! ! A37 A(13,6,14) 106.2857 calculate D2E/DX2 analytically ! ! A38 A(1,15,16) 99.5846 calculate D2E/DX2 analytically ! ! A39 A(1,15,19) 107.4436 calculate D2E/DX2 analytically ! ! A40 A(1,15,20) 89.6332 calculate D2E/DX2 analytically ! ! A41 A(16,15,19) 106.9877 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 120.4093 calculate D2E/DX2 analytically ! ! A43 A(19,15,20) 125.9745 calculate D2E/DX2 analytically ! ! A44 A(15,16,17) 109.0506 calculate D2E/DX2 analytically ! ! A45 A(15,16,21) 134.8508 calculate D2E/DX2 analytically ! ! A46 A(17,16,21) 116.0984 calculate D2E/DX2 analytically ! ! A47 A(16,17,18) 107.9155 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 109.0521 calculate D2E/DX2 analytically ! ! A49 A(17,18,22) 116.0991 calculate D2E/DX2 analytically ! ! A50 A(19,18,22) 134.8487 calculate D2E/DX2 analytically ! ! A51 A(4,19,15) 107.4369 calculate D2E/DX2 analytically ! ! A52 A(4,19,18) 99.5854 calculate D2E/DX2 analytically ! ! A53 A(4,19,23) 89.6226 calculate D2E/DX2 analytically ! ! A54 A(15,19,18) 106.9853 calculate D2E/DX2 analytically ! ! A55 A(15,19,23) 125.9757 calculate D2E/DX2 analytically ! ! A56 A(18,19,23) 120.42 calculate D2E/DX2 analytically ! ! A57 A(1,20,15) 63.5722 calculate D2E/DX2 analytically ! ! A58 A(3,23,19) 77.6064 calculate D2E/DX2 analytically ! ! A59 A(4,23,19) 63.5799 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -34.3645 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 155.3177 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 168.9557 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.3621 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 68.532 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,8) -101.7858 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 93.5288 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,8) -76.789 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,5) 32.8552 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,13) 156.814 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -87.8416 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -169.4213 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,13) -45.4626 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,14) 69.8818 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,5) -66.0102 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,13) 57.9486 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,14) 173.293 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,5) -71.1605 calculate D2E/DX2 analytically ! ! D19 D(20,1,6,13) 52.7983 calculate D2E/DX2 analytically ! ! D20 D(20,1,6,14) 168.1427 calculate D2E/DX2 analytically ! ! D21 D(2,1,15,16) -170.7002 calculate D2E/DX2 analytically ! ! D22 D(2,1,15,19) -59.3759 calculate D2E/DX2 analytically ! ! D23 D(2,1,15,20) 68.4847 calculate D2E/DX2 analytically ! ! D24 D(6,1,15,16) -49.9345 calculate D2E/DX2 analytically ! ! D25 D(6,1,15,19) 61.3897 calculate D2E/DX2 analytically ! ! D26 D(6,1,15,20) -170.7496 calculate D2E/DX2 analytically ! ! D27 D(7,1,15,16) 68.0537 calculate D2E/DX2 analytically ! ! D28 D(7,1,15,19) 179.3779 calculate D2E/DX2 analytically ! ! D29 D(7,1,15,20) -52.7614 calculate D2E/DX2 analytically ! ! D30 D(2,1,20,15) -110.5574 calculate D2E/DX2 analytically ! ! D31 D(6,1,20,15) 11.3169 calculate D2E/DX2 analytically ! ! D32 D(7,1,20,15) 127.0026 calculate D2E/DX2 analytically ! ! D33 D(1,2,3,4) 0.0186 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,9) -170.3329 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,23) -69.4762 calculate D2E/DX2 analytically ! ! D36 D(8,2,3,4) 170.374 calculate D2E/DX2 analytically ! ! D37 D(8,2,3,9) 0.0225 calculate D2E/DX2 analytically ! ! D38 D(8,2,3,23) 100.8792 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,5) 34.3548 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,10) -168.9702 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,19) -68.5624 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,5) -155.3313 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,10) 1.3437 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,19) 101.7515 calculate D2E/DX2 analytically ! ! D45 D(2,3,23,19) 55.5969 calculate D2E/DX2 analytically ! ! D46 D(9,3,23,19) 177.6457 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,6) -32.9026 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,11) -156.8622 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,12) 87.7902 calculate D2E/DX2 analytically ! ! D50 D(10,4,5,6) 169.3786 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,11) 45.419 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,12) -69.9287 calculate D2E/DX2 analytically ! ! D53 D(19,4,5,6) 65.9759 calculate D2E/DX2 analytically ! ! D54 D(19,4,5,11) -57.9837 calculate D2E/DX2 analytically ! ! D55 D(19,4,5,12) -173.3314 calculate D2E/DX2 analytically ! ! D56 D(23,4,5,6) 71.1368 calculate D2E/DX2 analytically ! ! D57 D(23,4,5,11) -52.8228 calculate D2E/DX2 analytically ! ! D58 D(23,4,5,12) -168.1705 calculate D2E/DX2 analytically ! ! D59 D(3,4,19,15) 59.3533 calculate D2E/DX2 analytically ! ! D60 D(3,4,19,18) 170.6732 calculate D2E/DX2 analytically ! ! D61 D(3,4,19,23) -68.5028 calculate D2E/DX2 analytically ! ! D62 D(5,4,19,15) -61.4103 calculate D2E/DX2 analytically ! ! D63 D(5,4,19,18) 49.9096 calculate D2E/DX2 analytically ! ! D64 D(5,4,19,23) 170.7336 calculate D2E/DX2 analytically ! ! D65 D(10,4,19,15) -179.4004 calculate D2E/DX2 analytically ! ! D66 D(10,4,19,18) -68.0806 calculate D2E/DX2 analytically ! ! D67 D(10,4,19,23) 52.7435 calculate D2E/DX2 analytically ! ! D68 D(5,4,23,19) -11.3387 calculate D2E/DX2 analytically ! ! D69 D(10,4,23,19) -127.0132 calculate D2E/DX2 analytically ! ! D70 D(4,5,6,1) 0.0356 calculate D2E/DX2 analytically ! ! D71 D(4,5,6,13) -124.0396 calculate D2E/DX2 analytically ! ! D72 D(4,5,6,14) 119.6917 calculate D2E/DX2 analytically ! ! D73 D(11,5,6,1) 124.1121 calculate D2E/DX2 analytically ! ! D74 D(11,5,6,13) 0.0368 calculate D2E/DX2 analytically ! ! D75 D(11,5,6,14) -116.2319 calculate D2E/DX2 analytically ! ! D76 D(12,5,6,1) -119.6142 calculate D2E/DX2 analytically ! ! D77 D(12,5,6,13) 116.3106 calculate D2E/DX2 analytically ! ! D78 D(12,5,6,14) 0.0418 calculate D2E/DX2 analytically ! ! D79 D(1,15,16,17) 111.0972 calculate D2E/DX2 analytically ! ! D80 D(1,15,16,21) -69.0664 calculate D2E/DX2 analytically ! ! D81 D(19,15,16,17) -0.5856 calculate D2E/DX2 analytically ! ! D82 D(19,15,16,21) 179.2509 calculate D2E/DX2 analytically ! ! D83 D(20,15,16,17) -153.6484 calculate D2E/DX2 analytically ! ! D84 D(20,15,16,21) 26.188 calculate D2E/DX2 analytically ! ! D85 D(1,15,19,4) 0.0141 calculate D2E/DX2 analytically ! ! D86 D(1,15,19,18) -106.1529 calculate D2E/DX2 analytically ! ! D87 D(1,15,19,23) 102.6915 calculate D2E/DX2 analytically ! ! D88 D(16,15,19,4) 106.1839 calculate D2E/DX2 analytically ! ! D89 D(16,15,19,18) 0.0169 calculate D2E/DX2 analytically ! ! D90 D(16,15,19,23) -151.1387 calculate D2E/DX2 analytically ! ! D91 D(20,15,19,4) -102.6824 calculate D2E/DX2 analytically ! ! D92 D(20,15,19,18) 151.1507 calculate D2E/DX2 analytically ! ! D93 D(20,15,19,23) -0.0049 calculate D2E/DX2 analytically ! ! D94 D(16,15,20,1) -100.9125 calculate D2E/DX2 analytically ! ! D95 D(19,15,20,1) 111.4551 calculate D2E/DX2 analytically ! ! D96 D(15,16,17,18) 0.9339 calculate D2E/DX2 analytically ! ! D97 D(21,16,17,18) -178.937 calculate D2E/DX2 analytically ! ! D98 D(16,17,18,19) -0.9233 calculate D2E/DX2 analytically ! ! D99 D(16,17,18,22) 178.9511 calculate D2E/DX2 analytically ! ! D100 D(17,18,19,4) -111.118 calculate D2E/DX2 analytically ! ! D101 D(17,18,19,15) 0.557 calculate D2E/DX2 analytically ! ! D102 D(17,18,19,23) 153.6372 calculate D2E/DX2 analytically ! ! D103 D(22,18,19,4) 69.041 calculate D2E/DX2 analytically ! ! D104 D(22,18,19,15) -179.284 calculate D2E/DX2 analytically ! ! D105 D(22,18,19,23) -26.2038 calculate D2E/DX2 analytically ! ! D106 D(15,19,23,3) -81.3151 calculate D2E/DX2 analytically ! ! D107 D(15,19,23,4) -111.4387 calculate D2E/DX2 analytically ! ! D108 D(18,19,23,3) 131.0319 calculate D2E/DX2 analytically ! ! D109 D(18,19,23,4) 100.9082 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 -1.395742 1.354819 0.152278 2 6 0 -2.333374 0.698555 -0.644191 3 6 0 -2.332467 -0.698153 -0.646787 4 6 0 -1.394227 -1.356185 0.147554 5 6 0 -0.986779 -0.763787 1.452358 6 6 0 -0.987179 0.758308 1.454852 7 1 0 -1.237695 2.440895 0.050334 8 1 0 -2.944171 1.255798 -1.368959 9 1 0 -2.942259 -1.253477 -1.373867 10 1 0 -1.234892 -2.441721 0.041802 11 1 0 0.024727 -1.149000 1.755473 12 1 0 -1.712074 -1.134745 2.229914 13 1 0 0.024332 1.143042 1.758583 14 1 0 -1.712099 1.126336 2.234149 15 6 0 0.264217 0.707186 -1.087045 16 6 0 1.399087 1.141360 -0.227831 17 8 0 2.053027 0.001181 0.281500 18 6 0 1.400303 -1.138238 -0.231047 19 6 0 0.265112 -0.702874 -1.089252 20 1 0 -0.096297 1.350043 -1.893607 21 8 0 1.860203 2.220092 0.108943 22 8 0 1.862392 -2.217440 0.102886 23 1 0 -0.094630 -1.343639 -1.897734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394345 0.000000 3 C 2.393878 1.396711 0.000000 4 C 2.711008 2.393912 1.394373 0.000000 5 C 2.519117 2.889166 2.494313 1.489787 0.000000 6 C 1.489782 2.494353 2.889285 2.519087 1.522096 7 H 1.102240 2.172239 3.396781 3.801548 3.506938 8 H 2.172924 1.099491 2.171092 3.394789 3.983709 9 H 3.394707 2.171082 1.099489 2.172940 3.471490 10 H 3.801552 3.396850 2.172293 1.102253 2.206059 11 H 3.295008 3.838293 3.395657 2.154475 1.124017 12 H 3.258000 3.465182 2.975048 2.118086 1.126169 13 H 2.154456 3.395538 3.838009 3.294520 2.179935 14 H 2.118129 2.975537 3.466037 3.258502 2.170219 15 C 2.170441 2.635085 2.985226 2.920988 3.190191 16 C 2.828625 3.781626 4.181367 3.765800 3.484964 17 O 3.707161 4.536932 4.536887 3.707283 3.346118 18 C 3.765653 4.181488 3.781546 2.828469 2.944865 19 C 2.921290 2.985668 2.634998 2.170233 2.833853 20 H 2.423680 2.643859 3.278738 3.629687 4.056688 21 O 3.369237 4.524199 5.163891 4.835552 4.337465 22 O 4.835174 5.163875 4.524056 3.368876 3.471593 23 H 3.630030 3.279314 2.643754 2.423285 3.515007 6 7 8 9 10 6 C 0.000000 7 H 2.206021 0.000000 8 H 3.471488 2.516129 0.000000 9 H 3.983876 4.310715 2.509281 0.000000 10 H 3.506888 4.882624 4.310862 2.516176 0.000000 11 H 2.179943 4.169958 4.935534 4.313547 2.488863 12 H 2.170217 4.214357 4.492733 3.809815 2.593015 13 H 1.124023 2.489026 4.313496 4.935201 4.169354 14 H 1.126169 2.592715 3.810137 4.493838 4.214872 15 C 2.833698 2.560296 3.267140 3.769344 3.665684 16 C 2.944897 2.952758 4.492122 5.088804 4.455224 17 O 3.345572 4.102986 5.410182 5.409925 4.103126 18 C 3.484138 4.455154 5.089274 4.491899 2.952587 19 C 3.189946 3.666110 3.770163 3.266710 2.559861 20 H 3.515110 2.504327 2.897330 3.892036 4.406777 21 O 3.472156 3.106310 5.118209 6.109668 5.596126 22 O 4.336236 5.595836 6.110054 5.118075 3.105995 23 H 4.056434 4.407296 3.893143 2.896818 2.503553 11 12 13 14 15 11 H 0.000000 12 H 1.800493 0.000000 13 H 2.292044 2.902683 0.000000 14 H 2.902215 2.261085 1.800454 0.000000 15 C 3.403335 4.277926 2.888792 3.887395 0.000000 16 C 3.326877 4.571705 2.415739 3.967499 1.488182 17 O 2.758535 4.388922 2.757032 4.388051 2.360339 18 C 2.416317 3.967774 3.325081 4.570835 2.330025 19 C 2.889512 3.887498 3.402286 4.277893 1.410062 20 H 4.424438 5.078221 3.660041 4.438381 1.092601 21 O 4.175023 5.339907 2.692911 4.298156 2.503287 22 O 2.692512 4.298056 4.172845 5.338549 3.538861 23 H 3.660335 4.438157 4.423391 5.078330 2.234250 16 17 18 19 20 16 C 0.000000 17 O 1.409633 0.000000 18 C 2.279601 1.409621 0.000000 19 C 2.330053 2.360359 1.488192 0.000000 20 H 2.248229 3.342172 3.345962 2.234294 0.000000 21 O 1.220536 2.233948 3.406682 3.538887 2.931738 22 O 3.406694 2.233948 1.220538 2.503279 4.533142 23 H 3.345891 3.342160 2.248301 1.092537 2.693686 21 22 23 21 O 0.000000 22 O 4.437536 0.000000 23 H 4.533024 2.931884 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 -1.370357 1.355659 0.134750 2 6 0 -2.306569 0.698967 -0.663034 3 6 0 -2.306649 -0.697744 -0.663713 4 6 0 -1.370759 -1.355349 0.133746 5 6 0 -0.965977 -0.761449 1.438698 6 6 0 -0.965300 0.760648 1.439105 7 1 0 -1.211296 2.441482 0.031692 8 1 0 -2.915253 1.255648 -1.390009 9 1 0 -2.915114 -1.253633 -1.391472 10 1 0 -1.211946 -2.441142 0.029860 11 1 0 0.044536 -1.146962 1.744734 12 1 0 -1.693372 -1.130826 2.215044 13 1 0 0.045764 1.145082 1.744701 14 1 0 -1.691799 1.130259 2.216178 15 6 0 0.292068 0.705151 -1.099752 16 6 0 1.425211 1.139700 -0.238451 17 8 0 2.077134 -0.000242 0.273988 18 6 0 1.424813 -1.139901 -0.238540 19 6 0 0.291965 -0.704911 -1.100024 20 1 0 -0.066080 1.347155 -1.908046 21 8 0 1.886297 2.218566 0.097933 22 8 0 1.885343 -2.218970 0.097965 23 1 0 -0.066320 -1.346531 -1.908475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200995 0.8809309 0.6754599 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5669567525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Exo_QST3\JHooton_Exo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198100354E-01 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.42D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.41D-09 Max=8.86D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55558 -1.45667 -1.44457 -1.36912 -1.23240 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97164 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81030 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48021 -0.46963 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13248 0.13833 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080685 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148968 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148959 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080728 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151525 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151526 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861880 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859924 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859926 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861877 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892486 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892505 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897097 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205237 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677300 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264523 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677295 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.205160 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829385 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263260 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263271 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829380 Mulliken charges: 1 1 C -0.080685 2 C -0.148968 3 C -0.148959 4 C -0.080728 5 C -0.151525 6 C -0.151526 7 H 0.138120 8 H 0.140076 9 H 0.140074 10 H 0.138123 11 H 0.107514 12 H 0.102895 13 H 0.107495 14 H 0.102903 15 C -0.205237 16 C 0.322700 17 O -0.264523 18 C 0.322705 19 C -0.205160 20 H 0.170615 21 O -0.263260 22 O -0.263271 23 H 0.170620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057435 2 C -0.008892 3 C -0.008885 4 C 0.057396 5 C 0.058884 6 C 0.058872 15 C -0.034622 16 C 0.322700 17 O -0.264523 18 C 0.322705 19 C -0.034540 21 O -0.263260 22 O -0.263271 APT charges: 1 1 C -0.119363 2 C -0.157112 3 C -0.157033 4 C -0.119503 5 C -0.063163 6 C -0.063185 7 H 0.098355 8 H 0.140655 9 H 0.140649 10 H 0.098388 11 H 0.057129 12 H 0.058130 13 H 0.057108 14 H 0.058151 15 C -0.136161 16 C 1.155023 17 O -0.819589 18 C 1.154914 19 C -0.136030 20 H 0.094446 21 O -0.718165 22 O -0.718122 23 H 0.094457 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021008 2 C -0.016458 3 C -0.016384 4 C -0.021115 5 C 0.052097 6 C 0.052074 15 C -0.041715 16 C 1.155023 17 O -0.819589 18 C 1.154914 19 C -0.041573 21 O -0.718165 22 O -0.718122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2718 Y= 0.0008 Z= -1.7788 Tot= 5.5638 N-N= 4.705669567525D+02 E-N=-8.432849752028D+02 KE=-4.715069125168D+01 Exact polarizability: 112.805 0.003 122.732 7.066 0.007 70.263 Approx polarizability: 87.610 0.005 117.862 8.103 0.010 51.676 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 --- -812.2374 -2.8872 -1.8642 -1.5494 -0.0047 0.2433 Low frequencies --- 0.8034 60.8171 123.8636 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3288604 16.5359193 8.9823163 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 -- -812.2374 60.8171 123.8636 Red. masses -- 7.0431 4.4892 7.1648 Frc consts -- 2.7377 0.0098 0.0648 IR Inten -- 96.8561 0.5533 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 2 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 3 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 4 6 0.32 0.07 -0.16 0.10 0.04 0.12 -0.15 0.06 0.03 5 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 6 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 7 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 8 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 9 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 10 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 11 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 12 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 13 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 14 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 15 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 16 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 17 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 6 -0.25 -0.12 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 4 5 6 A A A Frequencies -- 139.2466 167.5075 218.9494 Red. masses -- 8.3694 14.3946 4.4414 Frc consts -- 0.0956 0.2380 0.1254 IR Inten -- 4.1511 0.3655 0.2173 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 2 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 3 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 4 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 5 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 6 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 7 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 8 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 9 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 10 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 11 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 12 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 13 1 0.24 0.01 -0.05 0.10 0.00 0.01 0.22 -0.20 -0.16 14 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 16 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 17 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 19 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 20 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 21 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 23 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 7 8 9 A A A Frequencies -- 234.7953 257.9421 359.4888 Red. masses -- 3.8328 1.9099 3.0031 Frc consts -- 0.1245 0.0749 0.2287 IR Inten -- 3.3508 0.1312 2.8065 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 2 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 3 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 4 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 5 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 6 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 7 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 8 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 9 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 10 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 11 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 12 1 -0.23 -0.01 0.05 0.40 -0.21 0.14 -0.33 -0.01 -0.12 13 1 -0.15 -0.01 0.26 -0.27 0.11 0.29 -0.20 0.00 0.24 14 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 15 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 16 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 17 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 18 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 19 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 20 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 21 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 22 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 23 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 10 11 12 A A A Frequencies -- 390.6370 446.5557 500.7905 Red. masses -- 11.0340 7.0426 2.1242 Frc consts -- 0.9920 0.8274 0.3139 IR Inten -- 19.5833 0.0297 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 2 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 3 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 4 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 5 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 6 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 7 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 8 1 -0.15 0.00 0.14 -0.14 0.04 0.18 -0.42 0.06 0.40 9 1 -0.15 0.00 0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 10 1 0.12 0.03 -0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 11 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 12 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 13 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 14 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 15 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 16 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 17 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 18 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 19 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 20 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 21 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 22 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 23 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 13 14 15 A A A Frequencies -- 554.9097 581.9278 601.5117 Red. masses -- 6.2296 5.5738 5.5637 Frc consts -- 1.1302 1.1121 1.1861 IR Inten -- 17.4603 0.4695 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 2 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 3 6 -0.05 -0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 4 6 -0.01 0.00 -0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 5 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 6 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 7 1 0.01 -0.01 -0.02 0.01 0.07 0.10 0.03 0.30 -0.06 8 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 9 1 -0.15 0.00 0.08 0.19 0.03 0.21 -0.03 0.19 0.13 10 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 11 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 12 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 13 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 14 1 0.05 0.05 0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 15 6 -0.19 -0.14 -0.01 -0.05 -0.01 0.02 -0.04 -0.01 0.04 16 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 17 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 18 6 0.23 0.13 0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 19 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 -0.04 0.01 0.04 20 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 21 8 0.18 -0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 22 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 23 1 0.35 -0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 16 17 18 A A A Frequencies -- 674.2472 698.1024 734.5172 Red. masses -- 6.7830 12.1763 6.0648 Frc consts -- 1.8168 3.4963 1.9278 IR Inten -- 9.2696 0.8736 4.8143 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 2 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 3 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 4 6 0.02 0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 5 6 0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 6 6 0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 7 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 8 1 0.07 0.06 -0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 9 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 10 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 11 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 13 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 15 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 16 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 17 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 18 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 19 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 20 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 21 8 0.05 -0.05 -0.08 0.13 0.37 0.07 0.09 0.11 -0.02 22 8 0.05 0.05 -0.08 0.13 -0.38 0.07 -0.09 0.11 0.02 23 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 19 20 21 A A A Frequencies -- 771.5579 802.3624 819.8155 Red. masses -- 5.8263 1.1456 1.2139 Frc consts -- 2.0435 0.4345 0.4807 IR Inten -- 7.5803 72.0879 0.3705 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 2 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 3 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 4 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 5 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 6 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 7 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 8 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 9 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 10 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 11 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 12 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 13 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 14 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 15 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 16 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 17 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 19 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 20 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 21 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 22 23 24 A A A Frequencies -- 877.6070 891.9225 971.0673 Red. masses -- 1.5092 1.1532 1.4848 Frc consts -- 0.6849 0.5405 0.8249 IR Inten -- 1.2855 13.6386 1.0160 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 2 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 3 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 4 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 5 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 6 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 7 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 8 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 9 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 10 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 11 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 12 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 13 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 14 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 15 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 16 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 19 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 20 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 21 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 25 26 27 A A A Frequencies -- 976.7540 984.8445 996.8648 Red. masses -- 1.3221 1.4604 2.0540 Frc consts -- 0.7432 0.8346 1.2026 IR Inten -- 0.0538 2.7333 0.1076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 2 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 3 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 4 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 5 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 6 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 7 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 8 1 -0.20 0.00 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 9 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 10 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 11 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 12 1 -0.03 0.15 0.06 -0.03 0.00 -0.04 -0.08 -0.14 -0.13 13 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 14 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 15 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 16 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 17 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 19 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 20 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 21 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.28 -0.11 0.22 28 29 30 A A A Frequencies -- 1059.1646 1063.8287 1068.9755 Red. masses -- 1.6385 2.0733 2.1174 Frc consts -- 1.0830 1.3825 1.4255 IR Inten -- 0.0531 1.9138 18.9952 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 2 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 3 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 4 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 5 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 6 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 7 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 8 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 9 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 10 1 0.16 0.03 -0.17 0.31 0.08 0.41 0.06 0.00 -0.06 11 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 12 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 13 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 14 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.04 0.02 15 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 16 6 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 17 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 18 6 0.00 0.00 -0.03 0.00 0.01 -0.01 0.03 -0.03 0.05 19 6 0.00 0.00 0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 20 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 21 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 22 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 23 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 31 32 33 A A A Frequencies -- 1095.9761 1099.5984 1101.8373 Red. masses -- 1.1721 5.1630 1.6996 Frc consts -- 0.8295 3.6781 1.2157 IR Inten -- 3.2244 2.8488 9.3819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 0.02 0.02 -0.06 -0.08 0.08 2 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 4 6 -0.01 -0.01 0.02 -0.01 -0.02 0.02 0.06 -0.08 -0.08 5 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 0.01 0.10 6 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.01 -0.10 7 1 0.13 -0.01 0.04 0.15 0.00 0.09 0.15 -0.11 0.02 8 1 -0.01 0.01 0.01 -0.01 0.03 0.02 0.15 0.36 0.20 9 1 -0.01 0.00 0.01 -0.01 -0.03 0.02 -0.15 0.36 -0.20 10 1 0.13 0.01 0.04 0.15 0.00 0.09 -0.15 -0.11 -0.02 11 1 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 0.07 0.26 0.12 12 1 0.01 0.11 0.05 0.00 0.10 0.04 0.12 0.17 0.27 13 1 -0.02 0.03 -0.03 -0.01 0.00 -0.01 -0.07 0.26 -0.12 14 1 0.00 -0.11 0.04 0.00 -0.10 0.04 -0.12 0.17 -0.27 15 6 -0.05 0.03 -0.03 -0.23 0.01 -0.20 -0.04 0.02 0.01 16 6 0.03 0.00 0.00 0.01 0.07 0.04 0.00 0.01 0.00 17 8 -0.02 0.00 -0.01 0.23 0.00 0.17 0.00 -0.03 0.00 18 6 0.03 0.00 0.00 0.01 -0.07 0.04 0.00 0.01 0.00 19 6 -0.05 -0.03 -0.03 -0.23 -0.01 -0.20 0.04 0.02 -0.01 20 1 0.32 0.56 0.22 -0.36 -0.22 -0.33 0.11 -0.09 -0.14 21 8 0.01 0.03 0.01 0.07 0.13 0.04 0.00 0.01 0.00 22 8 0.01 -0.03 0.01 0.06 -0.13 0.04 0.00 0.01 0.00 23 1 0.32 -0.56 0.22 -0.36 0.22 -0.33 -0.11 -0.09 0.14 34 35 36 A A A Frequencies -- 1160.6290 1167.5055 1182.3511 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9209 0.9287 1.0089 IR Inten -- 1.3450 3.2283 0.6736 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 2 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 3 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 4 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 5 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 6 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 7 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.05 -0.38 8 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 9 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 10 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 -0.20 0.06 -0.38 11 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 12 1 0.09 0.38 0.29 0.02 0.51 0.17 -0.05 -0.10 -0.12 13 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 14 1 0.09 -0.39 0.29 -0.01 0.51 -0.17 -0.05 0.10 -0.12 15 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 20 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 -0.09 0.03 0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 37 38 39 A A A Frequencies -- 1198.7031 1203.1152 1208.2828 Red. masses -- 1.4749 1.5012 2.0326 Frc consts -- 1.2486 1.2802 1.7484 IR Inten -- 91.6515 0.8581 163.1452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 2 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 3 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 4 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 5 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 6 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 7 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 8 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 9 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.25 -0.09 10 1 -0.31 0.01 -0.47 0.11 -0.10 0.21 0.25 -0.02 0.42 11 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 12 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 13 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 14 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 15 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 16 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 17 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 18 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 19 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 20 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 21 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 40 41 42 A A A Frequencies -- 1242.7616 1303.9965 1335.8881 Red. masses -- 1.1072 2.6349 1.3208 Frc consts -- 1.0076 2.6397 1.3887 IR Inten -- 3.2005 0.0555 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 2 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 3 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 4 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 5 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 6 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 7 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 8 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 9 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 10 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 11 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 12 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 13 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 14 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 15 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 16 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 20 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 23 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5637 1401.5729 1409.3724 Red. masses -- 8.1497 1.1167 3.5037 Frc consts -- 9.2982 1.2925 4.1004 IR Inten -- 220.3902 5.3892 1.5311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 2 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 3 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 4 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 5 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 6 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 7 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 8 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 9 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 10 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 11 1 -0.06 -0.04 0.13 -0.23 -0.24 0.40 -0.05 -0.27 -0.27 12 1 0.10 -0.08 0.05 0.35 -0.26 0.19 -0.07 -0.19 -0.18 13 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 14 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 15 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 21 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 46 47 48 A A A Frequencies -- 1415.2307 1442.3705 1470.8689 Red. masses -- 1.1210 2.2870 6.0535 Frc consts -- 1.3229 2.8034 7.7162 IR Inten -- 3.2427 2.8712 95.7077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 -0.07 0.08 0.02 0.06 0.18 2 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 3 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 4 6 0.00 0.01 0.00 -0.02 -0.07 -0.08 0.02 -0.06 0.18 5 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 6 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 7 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 8 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 9 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 10 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 11 1 -0.23 -0.23 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 12 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 13 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 14 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 16 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 17 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 20 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 49 50 51 A A A Frequencies -- 1544.1766 1665.8633 1691.8094 Red. masses -- 4.5790 9.5875 8.3902 Frc consts -- 6.4330 15.6760 14.1490 IR Inten -- 1.8877 14.3234 17.1334 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 0.26 0.13 0.31 2 6 -0.09 0.24 -0.08 0.14 0.44 0.12 -0.25 -0.19 -0.23 3 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 0.25 -0.19 0.23 4 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 -0.26 0.13 -0.31 5 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 0.01 0.08 6 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 7 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 8 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 9 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 10 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 11 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 -0.01 0.05 0.15 12 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 13 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 14 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 15 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 19 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 0.00 0.01 20 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6467 2176.0286 2980.7179 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1406 35.9077 5.6898 IR Inten -- 632.3070 202.3258 0.0430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 7 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 11 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 12 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 0.18 -0.38 13 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 0.38 15 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 16 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 19 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 21 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3926 3071.9145 3073.1531 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8261 5.8519 IR Inten -- 17.1018 11.7116 4.7082 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 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 6 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.38 0.16 -0.14 0.50 -0.18 0.13 0.50 -0.18 0.13 12 1 -0.34 -0.19 0.39 -0.30 -0.13 0.29 -0.31 -0.14 0.31 13 1 -0.38 -0.16 -0.13 0.51 0.18 0.14 -0.49 -0.17 -0.13 14 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.30 -0.14 -0.30 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3165.2264 3166.3960 3186.6483 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3682 6.4457 IR Inten -- 57.6216 4.7474 32.5509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.03 -0.04 3 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 4 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 0.66 -0.06 0.11 0.70 -0.07 -0.02 -0.11 0.01 8 1 0.06 -0.05 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 9 1 -0.06 -0.06 -0.07 0.08 0.07 0.09 -0.39 -0.35 -0.46 10 1 -0.11 0.71 0.07 0.10 -0.65 -0.06 0.02 -0.11 -0.01 11 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 -0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8525 3224.5694 3230.6858 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6200 6.6850 IR Inten -- 59.2431 46.3602 82.7800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 8 1 0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 0.01 -0.01 9 1 0.38 0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.03 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.03 0.04 0.02 0.04 0.04 20 1 -0.01 0.02 -0.02 0.25 -0.43 0.54 -0.23 0.40 -0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.02 -0.02 -0.23 -0.40 -0.50 -0.24 -0.43 -0.54 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.175452048.675072671.87008 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04228 0.03242 Rotational constants (GHZ): 1.22010 0.88093 0.67546 1 imaginary frequencies ignored. Zero-point vibrational energy 486510.9 (Joules/Mol) 116.27891 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.50 178.21 200.34 241.01 315.02 (Kelvin) 337.82 371.12 517.22 562.04 642.49 720.52 798.39 837.26 865.44 970.09 1004.41 1056.81 1110.10 1154.42 1179.53 1262.68 1283.28 1397.15 1405.33 1416.97 1434.26 1523.90 1530.61 1538.02 1576.86 1582.07 1585.30 1669.88 1679.78 1701.14 1724.66 1731.01 1738.45 1788.05 1876.16 1922.04 2002.15 2016.55 2027.77 2036.20 2075.25 2116.25 2221.72 2396.80 2434.13 3019.48 3130.82 4288.58 4321.21 4419.79 4421.58 4554.05 4555.73 4584.87 4599.55 4639.43 4648.23 Zero-point correction= 0.185302 (Hartree/Particle) Thermal correction to Energy= 0.195303 Thermal correction to Enthalpy= 0.196247 Thermal correction to Gibbs Free Energy= 0.149539 Sum of electronic and zero-point Energies= 0.134882 Sum of electronic and thermal Energies= 0.144883 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.279 26.395 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164786D-68 -68.783079 -158.378891 Total V=0 0.281741D+17 16.449851 37.877181 Vib (Bot) 0.173223D-82 -82.761395 -190.565154 Vib (Bot) 1 0.339515D+01 0.530859 1.222348 Vib (Bot) 2 0.164836D+01 0.217052 0.499781 Vib (Bot) 3 0.146055D+01 0.164517 0.378814 Vib (Bot) 4 0.120406D+01 0.080648 0.185698 Vib (Bot) 5 0.903819D+00 -0.043918 -0.101126 Vib (Bot) 6 0.837076D+00 -0.077235 -0.177840 Vib (Bot) 7 0.753765D+00 -0.122764 -0.282675 Vib (Bot) 8 0.510038D+00 -0.292397 -0.673270 Vib (Bot) 9 0.459376D+00 -0.337832 -0.777886 Vib (Bot) 10 0.385094D+00 -0.414434 -0.954269 Vib (Bot) 11 0.327957D+00 -0.484183 -1.114873 Vib (Bot) 12 0.281473D+00 -0.550563 -1.267719 Vib (Bot) 13 0.261352D+00 -0.582775 -1.341888 Vib (Bot) 14 0.247855D+00 -0.605803 -1.394912 Vib (V=0) 0.296166D+03 2.471535 5.690919 Vib (V=0) 1 0.393177D+01 0.594588 1.369089 Vib (V=0) 2 0.222252D+01 0.346847 0.798644 Vib (V=0) 3 0.204377D+01 0.310431 0.714794 Vib (V=0) 4 0.180375D+01 0.256176 0.589866 Vib (V=0) 5 0.153290D+01 0.185515 0.427164 Vib (V=0) 6 0.147504D+01 0.168803 0.388683 Vib (V=0) 7 0.140452D+01 0.147529 0.339698 Vib (V=0) 8 0.121424D+01 0.084305 0.194118 Vib (V=0) 9 0.117899D+01 0.071510 0.164657 Vib (V=0) 10 0.113111D+01 0.053504 0.123198 Vib (V=0) 11 0.109796D+01 0.040586 0.093454 Vib (V=0) 12 0.107378D+01 0.030917 0.071188 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101859D+07 6.008000 13.833932 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046065 -0.000001774 0.000034623 2 6 -0.000031986 0.000032829 -0.000024176 3 6 -0.000026462 -0.000049783 -0.000003320 4 6 0.000029269 -0.000003324 0.000018330 5 6 -0.000010090 0.000006930 -0.000013629 6 6 -0.000003407 -0.000004541 -0.000001579 7 1 -0.000003976 0.000005338 -0.000005712 8 1 0.000007812 0.000000810 -0.000007554 9 1 -0.000002723 -0.000002860 0.000000855 10 1 -0.000013014 0.000001633 0.000000298 11 1 -0.000002792 0.000007001 0.000002792 12 1 0.000006101 -0.000003876 0.000000738 13 1 -0.000005301 -0.000006052 0.000006967 14 1 0.000001979 0.000002109 -0.000003464 15 6 0.000005969 0.000084446 -0.000032131 16 6 -0.000000546 0.000015821 0.000008791 17 8 0.000004730 -0.000001424 -0.000005501 18 6 0.000004877 -0.000027378 0.000001874 19 6 -0.000011452 -0.000029582 0.000033889 20 1 -0.000000681 -0.000000835 0.000016451 21 8 -0.000000277 0.000001456 -0.000002040 22 8 0.000003047 0.000000141 -0.000005031 23 1 0.000002857 -0.000027084 -0.000021473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084446 RMS 0.000018819 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066183 RMS 0.000008206 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 --- -0.05166 0.00161 0.00274 0.00638 0.00799 Eigenvalues --- 0.00871 0.00973 0.01087 0.01126 0.01314 Eigenvalues --- 0.01472 0.01541 0.01933 0.02040 0.02074 Eigenvalues --- 0.02291 0.02652 0.02874 0.03029 0.03161 Eigenvalues --- 0.03369 0.03378 0.03440 0.03973 0.04155 Eigenvalues --- 0.04183 0.06181 0.06537 0.06941 0.07481 Eigenvalues --- 0.07687 0.07989 0.10583 0.10684 0.10891 Eigenvalues --- 0.11512 0.13348 0.14472 0.16485 0.23504 Eigenvalues --- 0.29251 0.29999 0.30156 0.31397 0.31583 Eigenvalues --- 0.31815 0.33891 0.34293 0.35113 0.35259 Eigenvalues --- 0.36099 0.36261 0.37317 0.38580 0.38848 Eigenvalues --- 0.39927 0.42575 0.48452 0.49964 0.58619 Eigenvalues --- 0.66436 1.17542 1.18437 Eigenvectors required to have negative eigenvalues: R4 R13 R14 R5 D92 1 -0.47157 -0.45764 -0.21676 -0.21368 -0.14225 D90 A57 D91 R21 A59 1 0.14044 -0.13606 -0.13106 0.13007 -0.12800 Angle between quadratic step and forces= 77.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027794 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 0.00004 0.00000 0.00006 0.00006 2.63499 R2 2.81528 0.00000 0.00000 -0.00003 -0.00003 2.81524 R3 2.08293 0.00001 0.00000 0.00002 0.00002 2.08295 R4 4.10154 0.00000 0.00000 -0.00008 -0.00008 4.10145 R5 4.58009 0.00000 0.00000 -0.00040 -0.00040 4.57969 R6 2.63940 0.00005 0.00000 0.00009 0.00009 2.63950 R7 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R8 2.63498 0.00001 0.00000 0.00001 0.00001 2.63499 R9 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R10 4.99597 0.00001 0.00000 0.00007 0.00007 4.99605 R11 2.81529 0.00000 0.00000 -0.00004 -0.00004 2.81524 R12 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R13 4.10115 0.00000 0.00000 0.00031 0.00031 4.10145 R14 4.57934 0.00000 0.00000 0.00034 0.00034 4.57969 R15 2.87635 0.00000 0.00000 -0.00003 -0.00003 2.87632 R16 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R17 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R18 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R19 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R20 2.81226 0.00000 0.00000 0.00002 0.00002 2.81227 R21 2.66463 0.00007 0.00000 0.00009 0.00009 2.66472 R22 2.06472 -0.00001 0.00000 -0.00004 -0.00004 2.06467 R23 2.66382 0.00001 0.00000 0.00000 0.00000 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66380 0.00001 0.00000 0.00002 0.00002 2.66382 R26 2.81228 0.00001 0.00000 0.00000 0.00000 2.81227 R27 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30648 R28 2.06460 0.00003 0.00000 0.00008 0.00008 2.06467 A1 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 A2 2.10290 0.00000 0.00000 -0.00009 -0.00009 2.10281 A3 1.61851 0.00000 0.00000 0.00002 0.00002 1.61852 A4 1.44792 0.00000 0.00000 0.00008 0.00008 1.44800 A5 2.02203 0.00001 0.00000 0.00006 0.00006 2.02209 A6 1.74166 0.00001 0.00000 0.00018 0.00018 1.74184 A7 2.20214 0.00000 0.00000 0.00019 0.00019 2.20233 A8 1.70272 0.00000 0.00000 -0.00008 -0.00008 1.70263 A9 1.41719 0.00000 0.00000 -0.00020 -0.00020 1.41699 A10 2.06154 -0.00001 0.00000 -0.00002 -0.00002 2.06152 A11 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A12 2.10128 0.00001 0.00000 0.00000 0.00000 2.10129 A13 2.06156 -0.00001 0.00000 -0.00004 -0.00004 2.06152 A14 2.10127 0.00001 0.00000 0.00002 0.00002 2.10129 A15 1.81892 0.00000 0.00000 -0.00027 -0.00027 1.81865 A16 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A17 1.60404 0.00000 0.00000 0.00009 0.00009 1.60413 A18 2.08899 0.00000 0.00000 0.00007 0.00007 2.08907 A19 2.10293 -0.00001 0.00000 -0.00012 -0.00012 2.10281 A20 1.61857 0.00000 0.00000 -0.00005 -0.00005 1.61852 A21 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A22 1.74195 0.00000 0.00000 -0.00011 -0.00011 1.74184 A23 2.20245 0.00001 0.00000 -0.00012 -0.00012 2.20233 A24 1.70244 0.00000 0.00000 0.00019 0.00019 1.70263 A25 1.41679 0.00000 0.00000 0.00020 0.00020 1.41699 A26 1.98122 0.00001 0.00000 0.00003 0.00003 1.98125 A27 1.92413 0.00000 0.00000 0.00002 0.00002 1.92416 A28 1.87296 -0.00001 0.00000 0.00003 0.00003 1.87300 A29 1.92038 -0.00001 0.00000 -0.00007 -0.00007 1.92031 A30 1.90508 0.00000 0.00000 0.00005 0.00005 1.90514 A31 1.85510 0.00000 0.00000 -0.00007 -0.00007 1.85503 A32 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98125 A33 1.92410 0.00000 0.00000 0.00005 0.00005 1.92416 A34 1.87303 0.00000 0.00000 -0.00003 -0.00003 1.87300 A35 1.92036 -0.00001 0.00000 -0.00005 -0.00005 1.92031 A36 1.90509 0.00000 0.00000 0.00005 0.00005 1.90514 A37 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A38 1.73808 0.00000 0.00000 0.00008 0.00008 1.73816 A39 1.87524 -0.00001 0.00000 -0.00008 -0.00008 1.87516 A40 1.56439 0.00000 0.00000 -0.00017 -0.00017 1.56423 A41 1.86729 0.00000 0.00000 -0.00003 -0.00003 1.86726 A42 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A43 2.19867 0.00001 0.00000 0.00011 0.00011 2.19878 A44 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A45 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A46 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A47 1.88348 0.00002 0.00000 0.00003 0.00003 1.88351 A48 1.90332 -0.00001 0.00000 -0.00002 -0.00002 1.90330 A49 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A50 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A51 1.87513 0.00000 0.00000 0.00004 0.00004 1.87516 A52 1.73809 0.00001 0.00000 0.00007 0.00007 1.73816 A53 1.56421 0.00000 0.00000 0.00002 0.00002 1.56423 A54 1.86725 0.00000 0.00000 0.00002 0.00002 1.86726 A55 2.19869 0.00001 0.00000 0.00009 0.00009 2.19878 A56 2.10173 -0.00001 0.00000 -0.00017 -0.00017 2.10155 A57 1.10954 0.00000 0.00000 0.00013 0.00013 1.10968 A58 1.35449 0.00000 0.00000 0.00004 0.00004 1.35453 A59 1.10968 0.00000 0.00000 0.00000 0.00000 1.10968 D1 -0.59977 0.00000 0.00000 0.00009 0.00009 -0.59968 D2 2.71081 0.00000 0.00000 0.00024 0.00024 2.71104 D3 2.94883 0.00000 0.00000 0.00021 0.00021 2.94904 D4 -0.02377 0.00000 0.00000 0.00035 0.00035 -0.02342 D5 1.19611 0.00001 0.00000 0.00031 0.00031 1.19642 D6 -1.77650 0.00001 0.00000 0.00045 0.00045 -1.77605 D7 1.63239 0.00001 0.00000 0.00037 0.00037 1.63276 D8 -1.34022 0.00001 0.00000 0.00051 0.00051 -1.33971 D9 0.57343 0.00000 0.00000 0.00042 0.00042 0.57385 D10 2.73692 0.00000 0.00000 0.00038 0.00038 2.73730 D11 -1.53313 0.00000 0.00000 0.00038 0.00038 -1.53274 D12 -2.95696 0.00000 0.00000 0.00027 0.00027 -2.95669 D13 -0.79347 0.00000 0.00000 0.00023 0.00023 -0.79324 D14 1.21967 0.00000 0.00000 0.00024 0.00024 1.21990 D15 -1.15209 0.00000 0.00000 0.00029 0.00029 -1.15180 D16 1.01139 0.00000 0.00000 0.00025 0.00025 1.01165 D17 3.02453 0.00000 0.00000 0.00026 0.00026 3.02479 D18 -1.24198 0.00000 0.00000 0.00017 0.00017 -1.24182 D19 0.92150 0.00000 0.00000 0.00013 0.00013 0.92163 D20 2.93464 0.00000 0.00000 0.00013 0.00013 2.93477 D21 -2.97928 0.00000 0.00000 0.00017 0.00017 -2.97911 D22 -1.03631 -0.00001 0.00000 0.00015 0.00015 -1.03615 D23 1.19528 0.00000 0.00000 0.00018 0.00018 1.19547 D24 -0.87152 0.00000 0.00000 0.00019 0.00019 -0.87134 D25 1.07145 -0.00001 0.00000 0.00016 0.00016 1.07162 D26 -2.98014 0.00000 0.00000 0.00020 0.00020 -2.97995 D27 1.18776 0.00000 0.00000 0.00027 0.00027 1.18803 D28 3.13074 0.00000 0.00000 0.00025 0.00025 3.13099 D29 -0.92086 0.00000 0.00000 0.00028 0.00028 -0.92058 D30 -1.92959 0.00000 0.00000 0.00017 0.00017 -1.92943 D31 0.19752 0.00000 0.00000 0.00026 0.00026 0.19778 D32 2.21661 0.00000 0.00000 0.00023 0.00023 2.21684 D33 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D34 -2.97287 0.00000 0.00000 -0.00025 -0.00025 -2.97312 D35 -1.21259 0.00000 0.00000 -0.00031 -0.00031 -1.21290 D36 2.97359 0.00000 0.00000 -0.00047 -0.00047 2.97312 D37 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D38 1.76068 0.00000 0.00000 -0.00046 -0.00046 1.76022 D39 0.59961 0.00000 0.00000 0.00007 0.00007 0.59968 D40 -2.94909 0.00000 0.00000 0.00004 0.00004 -2.94904 D41 -1.19664 0.00000 0.00000 0.00022 0.00022 -1.19642 D42 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D43 0.02345 0.00000 0.00000 -0.00003 -0.00003 0.02342 D44 1.77590 0.00000 0.00000 0.00015 0.00015 1.77605 D45 0.97035 -0.00001 0.00000 0.00015 0.00015 0.97050 D46 3.10050 0.00000 0.00000 0.00014 0.00014 3.10064 D47 -0.57426 0.00000 0.00000 0.00041 0.00041 -0.57385 D48 -2.73776 0.00000 0.00000 0.00046 0.00046 -2.73730 D49 1.53223 0.00000 0.00000 0.00052 0.00052 1.53274 D50 2.95621 0.00000 0.00000 0.00047 0.00047 2.95669 D51 0.79271 0.00000 0.00000 0.00053 0.00053 0.79324 D52 -1.22049 0.00001 0.00000 0.00058 0.00058 -1.21991 D53 1.15150 0.00000 0.00000 0.00030 0.00030 1.15180 D54 -1.01201 0.00000 0.00000 0.00036 0.00036 -1.01165 D55 -3.02520 0.00000 0.00000 0.00041 0.00041 -3.02479 D56 1.24157 0.00000 0.00000 0.00025 0.00025 1.24182 D57 -0.92193 0.00000 0.00000 0.00030 0.00030 -0.92163 D58 -2.93513 0.00000 0.00000 0.00035 0.00035 -2.93477 D59 1.03591 0.00001 0.00000 0.00024 0.00024 1.03615 D60 2.97881 0.00001 0.00000 0.00030 0.00030 2.97911 D61 -1.19560 0.00000 0.00000 0.00013 0.00013 -1.19547 D62 -1.07181 0.00001 0.00000 0.00019 0.00019 -1.07162 D63 0.87109 0.00001 0.00000 0.00025 0.00025 0.87134 D64 2.97986 0.00000 0.00000 0.00008 0.00008 2.97995 D65 -3.13113 0.00000 0.00000 0.00014 0.00014 -3.13099 D66 -1.18823 0.00000 0.00000 0.00019 0.00019 -1.18804 D67 0.92055 0.00000 0.00000 0.00003 0.00003 0.92058 D68 -0.19790 0.00000 0.00000 0.00012 0.00012 -0.19778 D69 -2.21680 0.00000 0.00000 -0.00005 -0.00005 -2.21684 D70 0.00062 0.00000 0.00000 -0.00062 -0.00062 0.00000 D71 -2.16490 -0.00001 0.00000 -0.00064 -0.00064 -2.16554 D72 2.08901 0.00000 0.00000 -0.00063 -0.00063 2.08838 D73 2.16616 0.00000 0.00000 -0.00063 -0.00063 2.16554 D74 0.00064 0.00000 0.00000 -0.00064 -0.00064 0.00000 D75 -2.02863 0.00000 0.00000 -0.00064 -0.00064 -2.02927 D76 -2.08766 0.00000 0.00000 -0.00072 -0.00072 -2.08838 D77 2.03000 -0.00001 0.00000 -0.00074 -0.00074 2.02927 D78 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D79 1.93901 0.00000 0.00000 0.00023 0.00023 1.93924 D80 -1.20544 -0.00001 0.00000 0.00016 0.00016 -1.20527 D81 -0.01022 0.00001 0.00000 0.00030 0.00030 -0.00992 D82 3.12852 0.00000 0.00000 0.00023 0.00023 3.12875 D83 -2.68167 0.00000 0.00000 0.00009 0.00009 -2.68159 D84 0.45707 0.00000 0.00000 0.00002 0.00002 0.45709 D85 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D86 -1.85272 0.00000 0.00000 -0.00034 -0.00034 -1.85306 D87 1.79231 0.00000 0.00000 -0.00015 -0.00015 1.79216 D88 1.85326 0.00000 0.00000 -0.00020 -0.00020 1.85306 D89 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D90 -2.63787 0.00000 0.00000 -0.00010 -0.00010 -2.63797 D91 -1.79215 0.00000 0.00000 -0.00001 -0.00001 -1.79216 D92 2.63808 0.00000 0.00000 -0.00010 -0.00010 2.63797 D93 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D94 -1.76125 -0.00001 0.00000 0.00001 0.00001 -1.76125 D95 1.94526 -0.00001 0.00000 -0.00020 -0.00020 1.94506 D96 0.01630 -0.00001 0.00000 -0.00017 -0.00017 0.01613 D97 -3.12304 0.00000 0.00000 -0.00012 -0.00012 -3.12316 D98 -0.01612 0.00000 0.00000 -0.00002 -0.00002 -0.01613 D99 3.12329 0.00000 0.00000 -0.00013 -0.00013 3.12316 D100 -1.93937 0.00000 0.00000 0.00013 0.00013 -1.93924 D101 0.00972 0.00000 0.00000 0.00020 0.00020 0.00992 D102 2.68148 0.00000 0.00000 0.00011 0.00011 2.68159 D103 1.20499 0.00000 0.00000 0.00028 0.00028 1.20527 D104 -3.12910 0.00000 0.00000 0.00035 0.00035 -3.12875 D105 -0.45734 0.00000 0.00000 0.00026 0.00026 -0.45709 D106 -1.41922 0.00000 0.00000 -0.00013 -0.00013 -1.41934 D107 -1.94497 0.00000 0.00000 -0.00008 -0.00008 -1.94506 D108 2.28694 0.00001 0.00000 0.00003 0.00003 2.28696 D109 1.76118 0.00000 0.00000 0.00007 0.00007 1.76125 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001420 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-4.133885D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4898 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1022 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1704 -DE/DX = 0.0 ! ! R5 R(1,20) 2.4237 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3967 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R10 R(3,23) 2.6438 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4898 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1023 -DE/DX = 0.0 ! ! R13 R(4,19) 2.1702 -DE/DX = 0.0 ! ! R14 R(4,23) 2.4233 -DE/DX = 0.0 ! ! R15 R(5,6) 1.5221 -DE/DX = 0.0 ! ! R16 R(5,11) 1.124 -DE/DX = 0.0 ! ! R17 R(5,12) 1.1262 -DE/DX = 0.0 ! ! R18 R(6,13) 1.124 -DE/DX = 0.0 ! ! R19 R(6,14) 1.1262 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R21 R(15,19) 1.4101 -DE/DX = 0.0001 ! ! R22 R(15,20) 1.0926 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4096 -DE/DX = 0.0 ! ! R24 R(16,21) 1.2205 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4096 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4882 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2205 -DE/DX = 0.0 ! ! R28 R(19,23) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6959 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4875 -DE/DX = 0.0 ! ! A3 A(2,1,15) 92.7336 -DE/DX = 0.0 ! ! A4 A(2,1,20) 82.9596 -DE/DX = 0.0 ! ! A5 A(6,1,7) 115.8536 -DE/DX = 0.0 ! ! A6 A(6,1,15) 99.7896 -DE/DX = 0.0 ! ! A7 A(6,1,20) 126.1731 -DE/DX = 0.0 ! ! A8 A(7,1,15) 97.5585 -DE/DX = 0.0 ! ! A9 A(7,1,20) 81.1988 -DE/DX = 0.0 ! ! A10 A(1,2,3) 118.1177 -DE/DX = 0.0 ! ! A11 A(1,2,8) 120.7679 -DE/DX = 0.0 ! ! A12 A(3,2,8) 120.3947 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1185 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.394 -DE/DX = 0.0 ! ! A15 A(2,3,23) 104.2163 -DE/DX = 0.0 ! ! A16 A(4,3,9) 120.7672 -DE/DX = 0.0 ! ! A17 A(9,3,23) 91.9049 -DE/DX = 0.0 ! ! A18 A(3,4,5) 119.6905 -DE/DX = 0.0 ! ! A19 A(3,4,10) 120.4891 -DE/DX = 0.0 ! ! A20 A(3,4,19) 92.7372 -DE/DX = 0.0 ! ! A21 A(5,4,10) 115.8555 -DE/DX = 0.0 ! ! A22 A(5,4,19) 99.8064 -DE/DX = 0.0 ! ! A23 A(5,4,23) 126.1913 -DE/DX = 0.0 ! ! A24 A(10,4,19) 97.5428 -DE/DX = 0.0 ! ! A25 A(10,4,23) 81.1759 -DE/DX = 0.0 ! ! A26 A(4,5,6) 113.5158 -DE/DX = 0.0 ! ! A27 A(4,5,11) 110.2447 -DE/DX = 0.0 ! ! A28 A(4,5,12) 107.313 -DE/DX = 0.0 ! ! A29 A(6,5,11) 110.0296 -DE/DX = 0.0 ! ! A30 A(6,5,12) 109.1533 -DE/DX = 0.0 ! ! A31 A(11,5,12) 106.2894 -DE/DX = 0.0 ! ! A32 A(1,6,5) 113.5182 -DE/DX = 0.0 ! ! A33 A(1,6,13) 110.2431 -DE/DX = 0.0 ! ! A34 A(1,6,14) 107.3166 -DE/DX = 0.0 ! ! A35 A(5,6,13) 110.0286 -DE/DX = 0.0 ! ! A36 A(5,6,14) 109.1535 -DE/DX = 0.0 ! ! A37 A(13,6,14) 106.2857 -DE/DX = 0.0 ! ! A38 A(1,15,16) 99.5846 -DE/DX = 0.0 ! ! A39 A(1,15,19) 107.4436 -DE/DX = 0.0 ! ! A40 A(1,15,20) 89.6332 -DE/DX = 0.0 ! ! A41 A(16,15,19) 106.9877 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.4093 -DE/DX = 0.0 ! ! A43 A(19,15,20) 125.9745 -DE/DX = 0.0 ! ! A44 A(15,16,17) 109.0506 -DE/DX = 0.0 ! ! A45 A(15,16,21) 134.8508 -DE/DX = 0.0 ! ! A46 A(17,16,21) 116.0984 -DE/DX = 0.0 ! ! A47 A(16,17,18) 107.9155 -DE/DX = 0.0 ! ! A48 A(17,18,19) 109.0521 -DE/DX = 0.0 ! ! A49 A(17,18,22) 116.0991 -DE/DX = 0.0 ! ! A50 A(19,18,22) 134.8487 -DE/DX = 0.0 ! ! A51 A(4,19,15) 107.4369 -DE/DX = 0.0 ! ! A52 A(4,19,18) 99.5854 -DE/DX = 0.0 ! ! A53 A(4,19,23) 89.6226 -DE/DX = 0.0 ! ! A54 A(15,19,18) 106.9853 -DE/DX = 0.0 ! ! A55 A(15,19,23) 125.9757 -DE/DX = 0.0 ! ! A56 A(18,19,23) 120.42 -DE/DX = 0.0 ! ! A57 A(1,20,15) 63.5722 -DE/DX = 0.0 ! ! A58 A(3,23,19) 77.6064 -DE/DX = 0.0 ! ! A59 A(4,23,19) 63.5799 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -34.3645 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 155.3177 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 168.9557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.3621 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 68.532 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) -101.7858 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 93.5288 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) -76.789 -DE/DX = 0.0 ! ! D9 D(2,1,6,5) 32.8552 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) 156.814 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -87.8416 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -169.4213 -DE/DX = 0.0 ! ! D13 D(7,1,6,13) -45.4626 -DE/DX = 0.0 ! ! D14 D(7,1,6,14) 69.8818 -DE/DX = 0.0 ! ! D15 D(15,1,6,5) -66.0102 -DE/DX = 0.0 ! ! D16 D(15,1,6,13) 57.9486 -DE/DX = 0.0 ! ! D17 D(15,1,6,14) 173.293 -DE/DX = 0.0 ! ! D18 D(20,1,6,5) -71.1605 -DE/DX = 0.0 ! ! D19 D(20,1,6,13) 52.7983 -DE/DX = 0.0 ! ! D20 D(20,1,6,14) 168.1427 -DE/DX = 0.0 ! ! D21 D(2,1,15,16) -170.7002 -DE/DX = 0.0 ! ! D22 D(2,1,15,19) -59.3759 -DE/DX = 0.0 ! ! D23 D(2,1,15,20) 68.4847 -DE/DX = 0.0 ! ! D24 D(6,1,15,16) -49.9345 -DE/DX = 0.0 ! ! D25 D(6,1,15,19) 61.3897 -DE/DX = 0.0 ! ! D26 D(6,1,15,20) -170.7496 -DE/DX = 0.0 ! ! D27 D(7,1,15,16) 68.0537 -DE/DX = 0.0 ! ! D28 D(7,1,15,19) 179.3779 -DE/DX = 0.0 ! ! D29 D(7,1,15,20) -52.7614 -DE/DX = 0.0 ! ! D30 D(2,1,20,15) -110.5574 -DE/DX = 0.0 ! ! D31 D(6,1,20,15) 11.3169 -DE/DX = 0.0 ! ! D32 D(7,1,20,15) 127.0026 -DE/DX = 0.0 ! ! D33 D(1,2,3,4) 0.0186 -DE/DX = 0.0 ! ! D34 D(1,2,3,9) -170.3329 -DE/DX = 0.0 ! ! D35 D(1,2,3,23) -69.4762 -DE/DX = 0.0 ! ! D36 D(8,2,3,4) 170.374 -DE/DX = 0.0 ! ! D37 D(8,2,3,9) 0.0225 -DE/DX = 0.0 ! ! D38 D(8,2,3,23) 100.8792 -DE/DX = 0.0 ! ! D39 D(2,3,4,5) 34.3548 -DE/DX = 0.0 ! ! D40 D(2,3,4,10) -168.9702 -DE/DX = 0.0 ! ! D41 D(2,3,4,19) -68.5624 -DE/DX = 0.0 ! ! D42 D(9,3,4,5) -155.3313 -DE/DX = 0.0 ! ! D43 D(9,3,4,10) 1.3437 -DE/DX = 0.0 ! ! D44 D(9,3,4,19) 101.7515 -DE/DX = 0.0 ! ! D45 D(2,3,23,19) 55.5969 -DE/DX = 0.0 ! ! D46 D(9,3,23,19) 177.6457 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) -32.9026 -DE/DX = 0.0 ! ! D48 D(3,4,5,11) -156.8622 -DE/DX = 0.0 ! ! D49 D(3,4,5,12) 87.7902 -DE/DX = 0.0 ! ! D50 D(10,4,5,6) 169.3786 -DE/DX = 0.0 ! ! D51 D(10,4,5,11) 45.419 -DE/DX = 0.0 ! ! D52 D(10,4,5,12) -69.9287 -DE/DX = 0.0 ! ! D53 D(19,4,5,6) 65.9759 -DE/DX = 0.0 ! ! D54 D(19,4,5,11) -57.9837 -DE/DX = 0.0 ! ! D55 D(19,4,5,12) -173.3314 -DE/DX = 0.0 ! ! D56 D(23,4,5,6) 71.1368 -DE/DX = 0.0 ! ! D57 D(23,4,5,11) -52.8228 -DE/DX = 0.0 ! ! D58 D(23,4,5,12) -168.1705 -DE/DX = 0.0 ! ! D59 D(3,4,19,15) 59.3533 -DE/DX = 0.0 ! ! D60 D(3,4,19,18) 170.6732 -DE/DX = 0.0 ! ! D61 D(3,4,19,23) -68.5028 -DE/DX = 0.0 ! ! D62 D(5,4,19,15) -61.4103 -DE/DX = 0.0 ! ! D63 D(5,4,19,18) 49.9096 -DE/DX = 0.0 ! ! D64 D(5,4,19,23) 170.7336 -DE/DX = 0.0 ! ! D65 D(10,4,19,15) -179.4004 -DE/DX = 0.0 ! ! D66 D(10,4,19,18) -68.0806 -DE/DX = 0.0 ! ! D67 D(10,4,19,23) 52.7435 -DE/DX = 0.0 ! ! D68 D(5,4,23,19) -11.3387 -DE/DX = 0.0 ! ! D69 D(10,4,23,19) -127.0132 -DE/DX = 0.0 ! ! D70 D(4,5,6,1) 0.0356 -DE/DX = 0.0 ! ! D71 D(4,5,6,13) -124.0396 -DE/DX = 0.0 ! ! D72 D(4,5,6,14) 119.6917 -DE/DX = 0.0 ! ! D73 D(11,5,6,1) 124.1121 -DE/DX = 0.0 ! ! D74 D(11,5,6,13) 0.0368 -DE/DX = 0.0 ! ! D75 D(11,5,6,14) -116.2319 -DE/DX = 0.0 ! ! D76 D(12,5,6,1) -119.6142 -DE/DX = 0.0 ! ! D77 D(12,5,6,13) 116.3106 -DE/DX = 0.0 ! ! D78 D(12,5,6,14) 0.0418 -DE/DX = 0.0 ! ! D79 D(1,15,16,17) 111.0972 -DE/DX = 0.0 ! ! D80 D(1,15,16,21) -69.0664 -DE/DX = 0.0 ! ! D81 D(19,15,16,17) -0.5856 -DE/DX = 0.0 ! ! D82 D(19,15,16,21) 179.2509 -DE/DX = 0.0 ! ! D83 D(20,15,16,17) -153.6484 -DE/DX = 0.0 ! ! D84 D(20,15,16,21) 26.188 -DE/DX = 0.0 ! ! D85 D(1,15,19,4) 0.0141 -DE/DX = 0.0 ! ! D86 D(1,15,19,18) -106.1529 -DE/DX = 0.0 ! ! D87 D(1,15,19,23) 102.6915 -DE/DX = 0.0 ! ! D88 D(16,15,19,4) 106.1839 -DE/DX = 0.0 ! ! D89 D(16,15,19,18) 0.0169 -DE/DX = 0.0 ! ! D90 D(16,15,19,23) -151.1387 -DE/DX = 0.0 ! ! D91 D(20,15,19,4) -102.6824 -DE/DX = 0.0 ! ! D92 D(20,15,19,18) 151.1507 -DE/DX = 0.0 ! ! D93 D(20,15,19,23) -0.0049 -DE/DX = 0.0 ! ! D94 D(16,15,20,1) -100.9125 -DE/DX = 0.0 ! ! D95 D(19,15,20,1) 111.4551 -DE/DX = 0.0 ! ! D96 D(15,16,17,18) 0.9339 -DE/DX = 0.0 ! ! D97 D(21,16,17,18) -178.937 -DE/DX = 0.0 ! ! D98 D(16,17,18,19) -0.9233 -DE/DX = 0.0 ! ! D99 D(16,17,18,22) 178.9511 -DE/DX = 0.0 ! ! D100 D(17,18,19,4) -111.118 -DE/DX = 0.0 ! ! D101 D(17,18,19,15) 0.557 -DE/DX = 0.0 ! ! D102 D(17,18,19,23) 153.6372 -DE/DX = 0.0 ! ! D103 D(22,18,19,4) 69.041 -DE/DX = 0.0 ! ! D104 D(22,18,19,15) -179.284 -DE/DX = 0.0 ! ! D105 D(22,18,19,23) -26.2038 -DE/DX = 0.0 ! ! D106 D(15,19,23,3) -81.3151 -DE/DX = 0.0 ! ! D107 D(15,19,23,4) -111.4387 -DE/DX = 0.0 ! ! D108 D(18,19,23,3) 131.0319 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 01 15:02:31 2013.