Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81411/Gau-17237.inp" -scrdir="/home/scan-user-1/run/81411/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17238. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 25-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5492300.cx1b/rwf ---------------------------------------------------------- # opt=(calcall,qst3) freq b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3,27=203/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3,27=203/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28266 0.73361 -0.00009 C 0.13839 1.4302 -0.00008 C 0.13841 -1.4302 0.00006 C 1.28267 -0.73359 0.0001 H 2.24002 1.2496 -0.00022 H 0.15718 2.51871 -0.00019 H 0.15722 -2.51871 0.00012 H 2.24004 -1.24957 0.00023 C -1.22551 -0.78007 -0.0002 H -1.78551 -1.15275 0.86938 H -1.78496 -1.15235 -0.87032 C -1.22553 0.78005 0.00021 H -1.78494 1.15231 0.87035 H -1.78556 1.15274 -0.86935 C -0.27861 -0.32641 5.0354 C 1.09324 -0.90493 5.12504 C 0.98554 -2.23611 5.10133 C -0.46119 -2.5831 4.99501 O -1.17832 -1.38835 4.95884 H 1.97565 -0.28229 5.19477 H 1.75621 -2.99455 5.1465 O -0.62737 0.81936 5.02453 O -0.9895 -3.65683 4.94464 Add virtual bond connecting atoms O19 and H10 Dist= 7.83D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.33551 0.66907 -0.68518 C -1.11767 1.29701 -0.03898 C -1.11732 -1.29713 -0.03842 C -2.33535 -0.66984 -0.68488 H -3.13712 1.27778 -1.09449 H -1.13343 2.38929 -0.06473 H -1.13269 -2.38943 -0.06368 H -3.13684 -1.27895 -1.09383 C -1.03959 -0.77737 1.42538 H -0.14308 -1.17497 1.915 H -1.89724 -1.16654 1.98206 C -1.04002 0.77792 1.42507 H -0.14393 1.17626 1.91485 H -1.89814 1.16681 1.98122 C 1.448 1.1507 -0.18385 C 0.12392 0.76984 -0.82748 C 0.12401 -0.76995 -0.82737 C 1.44817 -1.1506 -0.18383 O 2.15245 0.00011 0.16302 H 0.11119 1.19253 -1.83689 H 0.11092 -1.19286 -1.83666 O 1.88916 2.24176 0.03811 O 1.88947 -2.2416 0.03817 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.54201 3.70879 -0.95061 C -0.38236 3.7909 -1.61624 C -0.44691 3.48286 1.22679 C -1.57512 3.55067 0.50767 H -2.48745 3.75847 -1.48583 H -0.37658 3.90802 -2.69858 H -0.49027 3.36546 2.30825 H -2.54385 3.489 0.99812 C 0.93128 3.56167 0.61251 H 1.49034 2.66057 0.90259 H 1.47452 4.39017 1.08911 C 0.96649 3.7292 -0.93819 H 1.54178 2.90774 -1.38863 H 1.52713 4.63734 -1.20206 C 0.74457 1.99945 -1.56496 C -0.66882 1.87896 -1.10395 C -0.66124 1.71375 0.22151 C 0.75742 1.71956 0.68206 O 1.56328 1.89589 -0.44155 H -1.50323 1.92766 -1.79139 H -1.48778 1.59099 0.90922 O 1.17889 2.15698 -2.66999 O 1.20436 1.60159 1.78699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 1.3396 1.5149 calculate D2E/DX2 analyti! ! R2 R(1,4) 1.4672 1.4672 1.3389 calculate D2E/DX2 analyti! ! R3 R(1,5) 1.0876 1.0876 1.0866 calculate D2E/DX2 analyti! ! R4 R(2,6) 1.0887 1.0887 1.0927 calculate D2E/DX2 analyti! ! R5 R(2,12) 1.5109 1.5109 1.5553 calculate D2E/DX2 analyti! ! R6 R(2,16) 2.0 5.7124 1.5624 calculate D2E/DX2 analyti! ! R7 R(3,4) 1.3396 1.3396 1.5149 calculate D2E/DX2 analyti! ! R8 R(3,7) 1.0887 1.0887 1.0927 calculate D2E/DX2 analyti! ! R9 R(3,9) 1.5109 1.5109 1.5553 calculate D2E/DX2 analyti! ! R10 R(3,17) 2.046 5.2336 1.5624 calculate D2E/DX2 analyti! ! R11 R(4,8) 1.0876 1.0876 1.0866 calculate D2E/DX2 analyti! ! R12 R(9,10) 1.0994 1.0994 1.0962 calculate D2E/DX2 analyti! ! R13 R(9,11) 1.0994 1.0994 1.094 calculate D2E/DX2 analyti! ! R14 R(9,12) 1.5601 1.5601 1.5553 calculate D2E/DX2 analyti! ! R15 R(10,19) 1.5482 4.141 3.1176 calculate D2E/DX2 analyti! ! R16 R(12,13) 1.0994 1.0994 1.0961 calculate D2E/DX2 analyti! ! R17 R(12,14) 1.0994 1.0994 1.094 calculate D2E/DX2 analyti! ! R18 R(15,16) 1.4915 1.4915 1.5207 calculate D2E/DX2 analyti! ! R19 R(15,19) 1.3939 1.3939 1.393 calculate D2E/DX2 analyti! ! R20 R(15,22) 1.1977 1.1977 1.1976 calculate D2E/DX2 analyti! ! R21 R(16,17) 1.3357 1.3357 1.5398 calculate D2E/DX2 analyti! ! R22 R(16,20) 1.0822 1.0822 1.0944 calculate D2E/DX2 analyti! ! R23 R(17,18) 1.4916 1.4916 1.5207 calculate D2E/DX2 analyti! ! R24 R(17,21) 1.0822 1.0822 1.0944 calculate D2E/DX2 analyti! ! R25 R(18,19) 1.3939 1.3939 1.393 calculate D2E/DX2 analyti! ! R26 R(18,23) 1.1977 1.1977 1.1976 calculate D2E/DX2 analyti! ! A1 A(2,1,4) 121.3321 121.3321 114.4756 calculate D2E/DX2 analyti! ! A2 A(2,1,5) 120.345 120.345 121.4351 calculate D2E/DX2 analyti! ! A3 A(4,1,5) 118.3229 118.3229 124.0829 calculate D2E/DX2 analyti! ! A4 A(1,2,6) 120.3429 120.3428 113.1221 calculate D2E/DX2 analyti! ! A5 A(1,2,12) 123.1821 123.1822 107.6572 calculate D2E/DX2 analyti! ! A6 A(1,2,16) 71.9497 69.1857 106.4808 calculate D2E/DX2 analyti! ! A7 A(6,2,12) 116.475 116.475 110.8874 calculate D2E/DX2 analyti! ! A8 A(6,2,16) 110.9929 113.9493 109.6846 calculate D2E/DX2 analyti! ! A9 A(12,2,16) 88.5033 88.5572 108.8312 calculate D2E/DX2 analyti! ! A10 A(4,3,7) 120.3428 120.3429 113.1256 calculate D2E/DX2 analyti! ! A11 A(4,3,9) 123.1822 123.1821 107.6639 calculate D2E/DX2 analyti! ! A12 A(4,3,17) 72.0492 86.6627 106.4751 calculate D2E/DX2 analyti! ! A13 A(7,3,9) 116.475 116.475 110.8872 calculate D2E/DX2 analyti! ! A14 A(7,3,17) 112.9957 80.9777 109.6806 calculate D2E/DX2 analyti! ! A15 A(9,3,17) 86.6116 102.2713 108.8308 calculate D2E/DX2 analyti! ! A16 A(1,4,3) 121.3321 121.3321 114.4729 calculate D2E/DX2 analyti! ! A17 A(1,4,8) 118.3229 118.3229 124.0839 calculate D2E/DX2 analyti! ! A18 A(3,4,8) 120.345 120.345 121.4367 calculate D2E/DX2 analyti! ! A19 A(3,9,10) 108.2894 108.2888 109.8804 calculate D2E/DX2 analyti! ! A20 A(3,9,11) 108.287 108.2875 108.7139 calculate D2E/DX2 analyti! ! A21 A(3,9,12) 115.4857 115.4857 109.5112 calculate D2E/DX2 analyti! ! A22 A(10,9,11) 104.597 104.597 106.5496 calculate D2E/DX2 analyti! ! A23 A(10,9,12) 109.8035 109.8028 111.2871 calculate D2E/DX2 analyti! ! A24 A(11,9,12) 109.8044 109.8051 110.8305 calculate D2E/DX2 analyti! ! A25 A(9,10,19) 101.5208 136.5289 102.3848 calculate D2E/DX2 analyti! ! A26 A(2,12,9) 115.4857 115.4857 109.5091 calculate D2E/DX2 analyti! ! A27 A(2,12,13) 108.2875 108.287 109.8851 calculate D2E/DX2 analyti! ! A28 A(2,12,14) 108.2888 108.2894 108.7075 calculate D2E/DX2 analyti! ! A29 A(9,12,13) 109.8051 109.8044 111.2894 calculate D2E/DX2 analyti! ! A30 A(9,12,14) 109.8028 109.8035 110.8291 calculate D2E/DX2 analyti! ! A31 A(13,12,14) 104.597 104.597 106.5524 calculate D2E/DX2 analyti! ! A32 A(16,15,19) 107.5455 107.5455 109.8073 calculate D2E/DX2 analyti! ! A33 A(16,15,22) 129.7474 129.7474 128.854 calculate D2E/DX2 analyti! ! A34 A(19,15,22) 122.7071 122.7071 121.3361 calculate D2E/DX2 analyti! ! A35 A(2,16,15) 73.0154 68.5178 113.1918 calculate D2E/DX2 analyti! ! A36 A(2,16,17) 111.8145 112.2089 109.7193 calculate D2E/DX2 analyti! ! A37 A(2,16,20) 84.5323 87.6455 109.021 calculate D2E/DX2 analyti! ! A38 A(15,16,17) 108.1385 108.1385 104.4988 calculate D2E/DX2 analyti! ! A39 A(15,16,20) 122.0498 122.0498 107.6845 calculate D2E/DX2 analyti! ! A40 A(17,16,20) 129.8117 129.8117 112.7243 calculate D2E/DX2 analyti! ! A41 A(3,17,16) 112.4078 82.9283 109.718 calculate D2E/DX2 analyti! ! A42 A(3,17,18) 75.2435 79.0088 113.1829 calculate D2E/DX2 analyti! ! A43 A(3,17,21) 82.291 105.3001 109.0136 calculate D2E/DX2 analyti! ! A44 A(16,17,18) 108.1382 108.1382 104.5012 calculate D2E/DX2 analyti! ! A45 A(16,17,21) 129.8117 129.8117 112.7278 calculate D2E/DX2 analyti! ! A46 A(18,17,21) 122.05 122.05 107.6967 calculate D2E/DX2 analyti! ! A47 A(17,18,19) 107.5459 107.5459 109.8071 calculate D2E/DX2 analyti! ! A48 A(17,18,23) 129.7459 129.7459 128.8538 calculate D2E/DX2 analyti! ! A49 A(19,18,23) 122.7082 122.7082 121.3365 calculate D2E/DX2 analyti! ! A50 A(10,19,15) 129.4462 96.0581 94.5254 calculate D2E/DX2 analyti! ! A51 A(10,19,18) 48.3471 98.6168 57.0645 calculate D2E/DX2 analyti! ! A52 A(15,19,18) 108.6319 108.6319 111.3848 calculate D2E/DX2 analyti! ! D1 D(4,1,2,6) 179.9952 179.9981 179.1333 calculate D2E/DX2 analyti! ! D2 D(4,1,2,12) 0.0009 0.0043 -57.9949 calculate D2E/DX2 analyti! ! D3 D(4,1,2,16) 75.7637 73.6976 58.5838 calculate D2E/DX2 analyti! ! D4 D(5,1,2,6) -0.0019 -0.0012 -1.7512 calculate D2E/DX2 analyti! ! D5 D(5,1,2,12) -179.9962 -179.995 121.1206 calculate D2E/DX2 analyti! ! D6 D(5,1,2,16) -104.2334 -106.3017 -122.3007 calculate D2E/DX2 analyti! ! D7 D(2,1,4,3) 0.0111 0.0111 -0.0017 calculate D2E/DX2 analyti! ! D8 D(2,1,4,8) -179.9895 -179.9917 179.0837 calculate D2E/DX2 analyti! ! D9 D(5,1,4,3) -179.9917 -179.9895 -179.0905 calculate D2E/DX2 analyti! ! D10 D(5,1,4,8) 0.0076 0.0076 -0.0051 calculate D2E/DX2 analyti! ! D11 D(1,2,12,9) -0.0254 -0.0286 54.9758 calculate D2E/DX2 analyti! ! D12 D(1,2,12,13) 123.5367 123.5321 177.5076 calculate D2E/DX2 analyti! ! D13 D(1,2,12,14) -123.5854 -123.59 -66.2395 calculate D2E/DX2 analyti! ! D14 D(6,2,12,9) 179.9801 179.9774 179.2094 calculate D2E/DX2 analyti! ! D15 D(6,2,12,13) -56.4579 -56.4619 -58.2589 calculate D2E/DX2 analyti! ! D16 D(6,2,12,14) 56.4201 56.416 57.9941 calculate D2E/DX2 analyti! ! D17 D(16,2,12,9) -67.2303 -63.8495 -60.0556 calculate D2E/DX2 analyti! ! D18 D(16,2,12,13) 56.3317 59.7112 62.4762 calculate D2E/DX2 analyti! ! D19 D(16,2,12,14) 169.2097 172.5891 178.7291 calculate D2E/DX2 analyti! ! D20 D(1,2,16,15) -167.6599 -170.2291 -171.8772 calculate D2E/DX2 analyti! ! D21 D(1,2,16,17) -64.4591 -68.652 -55.5882 calculate D2E/DX2 analyti! ! D22 D(1,2,16,20) 66.4218 63.8309 68.3037 calculate D2E/DX2 analyti! ! D23 D(6,2,16,15) 75.9778 74.778 65.3865 calculate D2E/DX2 analyti! ! D24 D(6,2,16,17) 179.1786 176.3551 -178.3245 calculate D2E/DX2 analyti! ! D25 D(6,2,16,20) -49.9404 -51.162 -54.4327 calculate D2E/DX2 analyti! ! D26 D(12,2,16,15) -41.9032 -43.6968 -56.0855 calculate D2E/DX2 analyti! ! D27 D(12,2,16,17) 61.2975 57.8803 60.2035 calculate D2E/DX2 analyti! ! D28 D(12,2,16,20) -167.8215 -169.6368 -175.9046 calculate D2E/DX2 analyti! ! D29 D(7,3,4,1) 179.9981 179.9953 -179.1294 calculate D2E/DX2 analyti! ! D30 D(7,3,4,8) -0.0012 -0.0019 1.7584 calculate D2E/DX2 analyti! ! D31 D(9,3,4,1) 0.0043 0.0009 57.992 calculate D2E/DX2 analyti! ! D32 D(9,3,4,8) -179.995 -179.9962 -121.1202 calculate D2E/DX2 analyti! ! D33 D(17,3,4,1) -73.3717 -102.4879 -58.5866 calculate D2E/DX2 analyti! ! D34 D(17,3,4,8) 106.629 77.5149 122.3011 calculate D2E/DX2 analyti! ! D35 D(4,3,9,10) -123.59 -123.5854 -177.4825 calculate D2E/DX2 analyti! ! D36 D(4,3,9,11) 123.5321 123.5367 66.2669 calculate D2E/DX2 analyti! ! D37 D(4,3,9,12) -0.0286 -0.0254 -54.9554 calculate D2E/DX2 analyti! ! D38 D(7,3,9,10) 56.416 56.4201 58.2752 calculate D2E/DX2 analyti! ! D39 D(7,3,9,11) -56.4619 -56.4579 -57.9755 calculate D2E/DX2 analyti! ! D40 D(7,3,9,12) 179.9774 179.9801 -179.1977 calculate D2E/DX2 analyti! ! D41 D(17,3,9,10) -57.6449 -29.5108 -62.4545 calculate D2E/DX2 analyti! ! D42 D(17,3,9,11) -170.5228 -142.3887 -178.7052 calculate D2E/DX2 analyti! ! D43 D(17,3,9,12) 65.9165 94.0492 60.0726 calculate D2E/DX2 analyti! ! D44 D(4,3,17,16) 61.011 53.1415 55.6129 calculate D2E/DX2 analyti! ! D45 D(4,3,17,18) 164.8748 163.241 171.8987 calculate D2E/DX2 analyti! ! D46 D(4,3,17,21) -69.0094 -76.2744 -68.2776 calculate D2E/DX2 analyti! ! D47 D(7,3,17,16) 177.075 174.5831 178.3476 calculate D2E/DX2 analyti! ! D48 D(7,3,17,18) -79.0612 -75.3173 -65.3666 calculate D2E/DX2 analyti! ! D49 D(7,3,17,21) 47.0546 45.1673 54.4572 calculate D2E/DX2 analyti! ! D50 D(9,3,17,16) -65.5371 -70.1136 -60.1834 calculate D2E/DX2 analyti! ! D51 D(9,3,17,18) 38.3267 39.986 56.1024 calculate D2E/DX2 analyti! ! D52 D(9,3,17,21) 164.4425 160.4705 175.9261 calculate D2E/DX2 analyti! ! D53 D(3,9,10,19) 109.3011 53.9149 61.4436 calculate D2E/DX2 analyti! ! D54 D(11,9,10,19) -135.3856 169.2285 179.0486 calculate D2E/DX2 analyti! ! D55 D(12,9,10,19) -17.6174 -73.0028 -60.0264 calculate D2E/DX2 analyti! ! D56 D(3,9,12,2) 0.0371 0.0371 -0.0149 calculate D2E/DX2 analyti! ! D57 D(3,9,12,13) -122.7231 -122.7218 -121.7061 calculate D2E/DX2 analyti! ! D58 D(3,9,12,14) 122.7972 122.7985 119.9095 calculate D2E/DX2 analyti! ! D59 D(10,9,12,2) 122.7985 122.7972 121.6702 calculate D2E/DX2 analyti! ! D60 D(10,9,12,13) 0.0383 0.0382 -0.021 calculate D2E/DX2 analyti! ! D61 D(10,9,12,14) -114.4414 -114.4414 -118.4054 calculate D2E/DX2 analyti! ! D62 D(11,9,12,2) -122.7218 -122.7231 -119.9494 calculate D2E/DX2 analyti! ! D63 D(11,9,12,13) 114.518 114.518 118.3594 calculate D2E/DX2 analyti! ! D64 D(11,9,12,14) 0.0382 0.0383 -0.025 calculate D2E/DX2 analyti! ! D65 D(9,10,19,15) -22.4928 24.9755 30.2199 calculate D2E/DX2 analyti! ! D66 D(9,10,19,18) -102.2321 -84.9642 -82.3952 calculate D2E/DX2 analyti! ! D67 D(19,15,16,2) 107.9738 107.3551 119.1644 calculate D2E/DX2 analyti! ! D68 D(19,15,16,17) -0.0136 -0.0136 -0.1721 calculate D2E/DX2 analyti! ! D69 D(19,15,16,20) 179.9885 179.9885 -120.2546 calculate D2E/DX2 analyti! ! D70 D(22,15,16,2) -72.0016 -72.6204 -60.2457 calculate D2E/DX2 analyti! ! D71 D(22,15,16,17) -179.9891 -179.9891 -179.5822 calculate D2E/DX2 analyti! ! D72 D(22,15,16,20) 0.013 0.013 60.3353 calculate D2E/DX2 analyti! ! D73 D(16,15,19,10) -50.8732 -101.2184 -56.0058 calculate D2E/DX2 analyti! ! D74 D(16,15,19,18) 0.0135 0.0135 0.3024 calculate D2E/DX2 analyti! ! D75 D(22,15,19,10) 129.1044 78.7592 123.4564 calculate D2E/DX2 analyti! ! D76 D(22,15,19,18) 179.9911 179.9911 179.7645 calculate D2E/DX2 analyti! ! D77 D(2,16,17,3) 2.6357 2.3651 -0.0157 calculate D2E/DX2 analyti! ! D78 D(2,16,17,18) -78.4564 -73.5828 -121.6602 calculate D2E/DX2 analyti! ! D79 D(2,16,17,21) 101.5403 106.414 121.6762 calculate D2E/DX2 analyti! ! D80 D(15,16,17,3) 81.1001 75.9559 121.6386 calculate D2E/DX2 analyti! ! D81 D(15,16,17,18) 0.008 0.008 -0.0059 calculate D2E/DX2 analyti! ! D82 D(15,16,17,21) -179.9952 -179.9952 -116.6696 calculate D2E/DX2 analyti! ! D83 D(20,16,17,3) -98.9021 -104.0464 -121.7155 calculate D2E/DX2 analyti! ! D84 D(20,16,17,18) -179.9943 -179.9943 116.64 calculate D2E/DX2 analyti! ! D85 D(20,16,17,21) 0.0025 0.0025 -0.0236 calculate D2E/DX2 analyti! ! D86 D(3,17,18,19) -109.1791 -78.7204 -119.1495 calculate D2E/DX2 analyti! ! D87 D(3,17,18,23) 70.8155 101.2742 60.2548 calculate D2E/DX2 analyti! ! D88 D(16,17,18,19) 0.0001 0.0001 0.1823 calculate D2E/DX2 analyti! ! D89 D(16,17,18,23) 179.9947 179.9947 179.5866 calculate D2E/DX2 analyti! ! D90 D(21,17,18,19) -179.997 -179.997 120.2759 calculate D2E/DX2 analyti! ! D91 D(21,17,18,23) -0.0024 -0.0024 -60.3198 calculate D2E/DX2 analyti! ! D92 D(17,18,19,10) 126.6793 99.415 80.9093 calculate D2E/DX2 analyti! ! D93 D(17,18,19,15) -0.0088 -0.0088 -0.3064 calculate D2E/DX2 analyti! ! D94 D(23,18,19,10) -53.3157 -80.58 -98.5475 calculate D2E/DX2 analyti! ! D95 D(23,18,19,15) 179.9961 179.9961 -179.7633 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542005 3.708792 -0.950611 2 6 0 -0.382359 3.790900 -1.616239 3 6 0 -0.446911 3.482857 1.226791 4 6 0 -1.575117 3.550672 0.507665 5 1 0 -2.487452 3.758466 -1.485832 6 1 0 -0.376583 3.908016 -2.698579 7 1 0 -0.490267 3.365460 2.308248 8 1 0 -2.543851 3.489004 0.998124 9 6 0 0.931278 3.561668 0.612513 10 1 0 1.490337 2.660575 0.902587 11 1 0 1.474521 4.390171 1.089110 12 6 0 0.966491 3.729202 -0.938186 13 1 0 1.541785 2.907736 -1.388635 14 1 0 1.527134 4.637338 -1.202060 15 6 0 0.744570 1.999449 -1.564959 16 6 0 -0.668817 1.878963 -1.103952 17 6 0 -0.661235 1.713746 0.221510 18 6 0 0.757424 1.719562 0.682058 19 8 0 1.563279 1.895888 -0.441551 20 1 0 -1.503231 1.927656 -1.791389 21 1 0 -1.487782 1.590992 0.909216 22 8 0 1.178891 2.156978 -2.669987 23 8 0 1.204363 1.601592 1.786990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339621 0.000000 3 C 2.447724 2.860398 0.000000 4 C 1.467197 2.447724 1.339622 0.000000 5 H 1.087566 2.109378 3.405597 2.202173 0.000000 6 H 2.110283 1.088673 3.948954 3.441538 2.439034 7 H 3.441539 3.948955 1.088674 2.110284 4.305606 8 H 2.202174 3.405596 2.109379 1.087566 2.499166 9 C 2.929528 2.597215 1.510945 2.508611 4.016155 10 H 3.705159 3.336032 2.129363 3.216402 4.767884 11 H 3.704615 3.335572 2.129338 3.216073 4.767243 12 C 2.508611 1.510946 2.597213 2.929527 3.497213 13 H 3.216103 2.129345 3.335585 3.704645 4.119216 14 H 3.216371 2.129358 3.336015 3.705126 4.119447 15 C 2.920223 2.117049 3.378460 3.476062 3.680539 16 C 2.033284 2.000000 2.837971 2.492650 2.643066 17 C 2.475850 2.787412 2.046040 2.071560 3.229700 18 C 3.451089 3.297228 2.203716 2.970542 4.402964 19 O 3.631604 2.959133 3.056583 3.672717 4.579098 20 H 1.969989 2.181448 3.555822 2.815138 2.100933 21 H 2.819038 3.526965 2.182526 2.002303 3.381352 22 O 3.573186 2.493509 4.425615 4.429945 4.172416 23 O 4.413307 4.346575 2.565090 3.627822 5.384511 6 7 8 9 10 6 H 0.000000 7 H 5.037421 0.000000 8 H 4.305605 2.439035 0.000000 9 C 3.576841 2.221443 3.497213 0.000000 10 H 4.243807 2.528941 4.119478 1.099390 0.000000 11 H 4.243306 2.529175 4.119186 1.099398 1.739697 12 C 2.221443 3.576840 4.016154 1.560120 2.191991 13 H 2.529160 4.243311 4.767275 2.192017 2.305088 14 H 2.528956 4.243801 4.767851 2.191982 2.887643 15 C 2.486907 4.288652 4.427401 2.686405 2.661209 16 C 2.597170 3.726213 3.244489 2.887568 3.049436 17 C 3.663710 2.666808 2.701650 2.470587 2.447369 18 C 4.183779 2.628727 3.758888 1.851598 1.212971 19 O 3.592478 3.733375 4.634566 2.070096 1.548152 20 H 2.452378 4.460987 3.361857 3.791514 4.093425 21 H 4.429396 2.470033 2.173853 3.134238 3.164371 22 O 2.342317 5.387889 5.393342 3.579004 3.621311 23 O 5.285764 2.500942 4.270098 2.301275 1.409040 11 12 13 14 15 11 H 0.000000 12 C 2.192008 0.000000 13 H 2.888141 1.099397 0.000000 14 H 2.305063 1.099391 1.739698 0.000000 15 C 3.645883 1.853143 1.221321 2.775348 0.000000 16 C 3.963532 2.474893 2.454827 3.527103 1.491545 17 C 3.532342 2.838389 2.978502 3.919554 2.291154 18 C 2.795009 2.589894 2.512916 3.557495 2.264417 19 O 2.927841 1.990940 1.386097 2.845211 1.393934 20 H 4.819571 3.173808 3.224111 4.107652 2.260318 21 H 4.079585 3.742766 4.023955 4.777806 3.357347 22 O 4.382392 2.348646 1.528788 2.903148 1.197722 23 O 2.887247 3.465528 3.450283 4.272511 3.406649 16 17 18 19 20 16 C 0.000000 17 C 1.335741 0.000000 18 C 2.291157 1.491553 0.000000 19 O 2.328371 2.328366 1.393912 0.000000 20 H 1.082215 2.192368 3.357351 3.350605 0.000000 21 H 2.192368 1.082214 2.260328 3.350598 2.721553 22 O 2.437987 3.455904 3.406636 2.276367 2.831661 23 O 3.455905 2.437983 1.197725 2.276362 4.499131 21 22 23 21 H 0.000000 22 O 4.499131 0.000000 23 O 2.831650 4.491519 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657063 1.996534 -0.030679 2 6 0 1.363987 1.020093 0.553620 3 6 0 -1.495665 0.967329 0.515081 4 6 0 -0.809748 1.969413 -0.050546 5 1 0 1.164123 2.833784 -0.504707 6 1 0 2.452041 1.056425 0.558849 7 1 0 -2.584064 0.963473 0.490923 8 1 0 -1.334384 2.787523 -0.538658 9 6 0 -0.833181 -0.199705 1.209417 10 1 0 -1.182492 -1.127459 0.734113 11 1 0 -1.218369 -0.253177 2.237739 12 6 0 0.726542 -0.171169 1.230021 13 1 0 1.122012 -1.084978 0.763942 14 1 0 1.086120 -0.211705 2.268154 15 6 0 1.193175 -0.845915 -0.431638 16 6 0 0.678558 0.328644 -1.193403 17 6 0 -0.655328 0.260620 -1.211382 18 6 0 -1.068105 -0.961137 -0.461944 19 8 0 0.091728 -1.590755 -0.013213 20 1 0 1.340638 1.066651 -1.627206 21 1 0 -1.377135 0.928031 -1.663870 22 8 0 2.321014 -1.161980 -0.181394 23 8 0 -2.164277 -1.390616 -0.241714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4137355 1.2457882 0.9008656 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 910.2285484316 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.42D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.079709631 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641669. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D+02 8.21D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.85D+01 9.13D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.52D-01 1.25D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.90D-03 7.07D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.43D-06 2.44D-04. 69 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.32D-09 8.38D-06. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.32D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.92D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 423 with 72 vectors. Isotropic polarizability for W= 0.000000 100.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18660 -19.12638 -19.12155 -10.35295 -10.35096 Alpha occ. eigenvalues -- -10.23605 -10.23277 -10.21570 -10.20725 -10.20687 Alpha occ. eigenvalues -- -10.20581 -10.19211 -10.19009 -1.19438 -1.10506 Alpha occ. eigenvalues -- -1.04572 -0.92270 -0.82985 -0.82572 -0.78125 Alpha occ. eigenvalues -- -0.75533 -0.66906 -0.64830 -0.63053 -0.59470 Alpha occ. eigenvalues -- -0.59398 -0.54666 -0.51966 -0.49983 -0.47700 Alpha occ. eigenvalues -- -0.47525 -0.47115 -0.46197 -0.45583 -0.43060 Alpha occ. eigenvalues -- -0.42450 -0.41739 -0.39032 -0.37481 -0.36388 Alpha occ. eigenvalues -- -0.32358 -0.30640 -0.28049 -0.27380 -0.26439 Alpha occ. eigenvalues -- -0.24295 -0.19155 Alpha virt. eigenvalues -- -0.05695 -0.03830 0.02506 0.05327 0.05746 Alpha virt. eigenvalues -- 0.08579 0.10851 0.11263 0.12432 0.13842 Alpha virt. eigenvalues -- 0.14517 0.15460 0.16264 0.17476 0.19415 Alpha virt. eigenvalues -- 0.19723 0.22525 0.23682 0.24508 0.27341 Alpha virt. eigenvalues -- 0.30470 0.33912 0.34031 0.35018 0.38676 Alpha virt. eigenvalues -- 0.43200 0.43680 0.45531 0.46815 0.47669 Alpha virt. eigenvalues -- 0.49287 0.50294 0.51002 0.53392 0.56789 Alpha virt. eigenvalues -- 0.57697 0.59954 0.60495 0.60836 0.61411 Alpha virt. eigenvalues -- 0.65936 0.66498 0.67527 0.68307 0.69901 Alpha virt. eigenvalues -- 0.70251 0.75083 0.75765 0.76797 0.79491 Alpha virt. eigenvalues -- 0.80431 0.80826 0.82370 0.82682 0.83002 Alpha virt. eigenvalues -- 0.83173 0.85492 0.86263 0.86688 0.88294 Alpha virt. eigenvalues -- 0.90200 0.90524 0.91840 0.92774 0.95025 Alpha virt. eigenvalues -- 1.00105 1.01844 1.03740 1.05585 1.07080 Alpha virt. eigenvalues -- 1.08999 1.12677 1.13746 1.15926 1.17530 Alpha virt. eigenvalues -- 1.21937 1.22637 1.23723 1.27481 1.29405 Alpha virt. eigenvalues -- 1.35199 1.37398 1.41864 1.42028 1.43046 Alpha virt. eigenvalues -- 1.45148 1.47963 1.50580 1.51773 1.54807 Alpha virt. eigenvalues -- 1.60284 1.66395 1.69195 1.70590 1.73534 Alpha virt. eigenvalues -- 1.74024 1.76492 1.78535 1.80899 1.82330 Alpha virt. eigenvalues -- 1.83965 1.85391 1.87945 1.89015 1.91519 Alpha virt. eigenvalues -- 1.92387 1.93738 1.96484 1.97645 1.98431 Alpha virt. eigenvalues -- 1.99157 2.01651 2.08078 2.09821 2.13347 Alpha virt. eigenvalues -- 2.15856 2.17115 2.17959 2.19958 2.21322 Alpha virt. eigenvalues -- 2.23662 2.26529 2.28504 2.33721 2.34484 Alpha virt. eigenvalues -- 2.36186 2.38321 2.41910 2.45519 2.46240 Alpha virt. eigenvalues -- 2.49183 2.52968 2.56376 2.57608 2.59111 Alpha virt. eigenvalues -- 2.60594 2.64643 2.65516 2.67148 2.67239 Alpha virt. eigenvalues -- 2.69749 2.70695 2.71564 2.77287 2.83334 Alpha virt. eigenvalues -- 2.88202 2.89963 2.94532 2.97724 3.04096 Alpha virt. eigenvalues -- 3.08667 3.18663 3.19431 3.23968 3.31484 Alpha virt. eigenvalues -- 4.18511 4.29142 4.39019 4.43516 4.46464 Alpha virt. eigenvalues -- 4.51717 4.58700 4.63369 4.64868 4.68165 Alpha virt. eigenvalues -- 4.81764 4.86263 5.05453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.148050 0.566382 -0.011852 0.543583 0.379766 -0.042417 2 C 0.566382 5.177822 -0.018699 -0.009183 -0.054786 0.371336 3 C -0.011852 -0.018699 5.115564 0.574595 0.005349 -0.000218 4 C 0.543583 -0.009183 0.574595 5.105735 -0.043793 0.004560 5 H 0.379766 -0.054786 0.005349 -0.043793 0.571975 -0.006437 6 H -0.042417 0.371336 -0.000218 0.004560 -0.006437 0.511209 7 H 0.004637 -0.000229 0.369399 -0.043182 -0.000114 0.000011 8 H -0.044746 0.005299 -0.052570 0.376972 -0.005295 -0.000109 9 C -0.022492 -0.016821 0.321858 -0.021852 0.000056 0.003685 10 H 0.002191 0.006873 -0.043771 0.002334 0.000009 -0.000078 11 H 0.000681 0.001110 -0.024204 0.000529 0.000017 -0.000097 12 C -0.027522 0.294651 -0.017794 -0.025650 0.004433 -0.040606 13 H 0.002202 -0.044706 0.006691 0.001864 -0.000245 -0.000683 14 H 0.000525 -0.018595 0.001412 0.000524 -0.000099 -0.002793 15 C -0.029783 -0.050280 -0.004161 0.001300 0.001519 -0.002865 16 C -0.183511 0.014542 -0.068023 -0.103878 -0.007528 -0.002147 17 C -0.115014 -0.075395 0.018703 -0.175531 0.001721 0.001653 18 C 0.001276 -0.008467 -0.042681 -0.030803 0.000025 0.000046 19 O 0.004005 0.003510 -0.001547 0.003664 -0.000025 0.000392 20 H -0.024355 -0.041088 0.002324 -0.010822 0.003119 -0.001254 21 H -0.010934 0.002537 -0.035666 -0.021071 -0.000433 -0.000016 22 O 0.004632 -0.013173 -0.000099 0.000054 -0.000041 0.007391 23 O 0.000108 -0.000181 -0.001326 0.003737 0.000001 0.000002 7 8 9 10 11 12 1 C 0.004637 -0.044746 -0.022492 0.002191 0.000681 -0.027522 2 C -0.000229 0.005299 -0.016821 0.006873 0.001110 0.294651 3 C 0.369399 -0.052570 0.321858 -0.043771 -0.024204 -0.017794 4 C -0.043182 0.376972 -0.021852 0.002334 0.000529 -0.025650 5 H -0.000114 -0.005295 0.000056 0.000009 0.000017 0.004433 6 H 0.000011 -0.000109 0.003685 -0.000078 -0.000097 -0.040606 7 H 0.523973 -0.006438 -0.043801 -0.000536 -0.002128 0.003989 8 H -0.006438 0.574972 0.004468 -0.000256 -0.000121 0.000157 9 C -0.043801 0.004468 5.994202 0.299255 0.311929 0.171597 10 H -0.000536 -0.000256 0.299255 0.499535 -0.004980 -0.041865 11 H -0.002128 -0.000121 0.311929 -0.004980 0.555049 -0.018370 12 C 0.003989 0.000157 0.171597 -0.041865 -0.018370 6.027997 13 H -0.000085 0.000010 -0.039761 0.000442 0.000044 0.326105 14 H -0.000108 0.000016 -0.019651 -0.000128 -0.005272 0.303955 15 C -0.000041 0.000019 0.043502 0.004245 0.000623 -0.116467 16 C 0.001500 0.001600 0.005493 -0.002144 0.000572 -0.100118 17 C 0.000566 -0.005587 -0.112565 0.005433 0.006854 0.010988 18 C -0.000238 0.001249 -0.114524 -0.052759 -0.001313 0.045750 19 O 0.000104 -0.000020 -0.162323 -0.057200 0.006779 -0.254629 20 H -0.000001 -0.000428 -0.000852 -0.000068 0.000025 0.005578 21 H -0.001600 0.003130 0.004769 0.000272 -0.000242 -0.000822 22 O 0.000001 0.000001 0.007363 -0.000153 -0.000070 -0.178366 23 O 0.005611 -0.000036 -0.223858 0.045549 0.003903 0.009894 13 14 15 16 17 18 1 C 0.002202 0.000525 -0.029783 -0.183511 -0.115014 0.001276 2 C -0.044706 -0.018595 -0.050280 0.014542 -0.075395 -0.008467 3 C 0.006691 0.001412 -0.004161 -0.068023 0.018703 -0.042681 4 C 0.001864 0.000524 0.001300 -0.103878 -0.175531 -0.030803 5 H -0.000245 -0.000099 0.001519 -0.007528 0.001721 0.000025 6 H -0.000683 -0.002793 -0.002865 -0.002147 0.001653 0.000046 7 H -0.000085 -0.000108 -0.000041 0.001500 0.000566 -0.000238 8 H 0.000010 0.000016 0.000019 0.001600 -0.005587 0.001249 9 C -0.039761 -0.019651 0.043502 0.005493 -0.112565 -0.114524 10 H 0.000442 -0.000128 0.004245 -0.002144 0.005433 -0.052759 11 H 0.000044 -0.005272 0.000623 0.000572 0.006854 -0.001313 12 C 0.326105 0.303955 -0.116467 -0.100118 0.010988 0.045750 13 H 0.488664 -0.007288 -0.039826 0.006814 0.000992 0.004760 14 H -0.007288 0.559348 -0.002714 0.006939 0.000548 0.000941 15 C -0.039826 -0.002714 4.718844 0.326079 -0.011548 -0.026979 16 C 0.006814 0.006939 0.326079 5.676542 0.430391 -0.011658 17 C 0.000992 0.000548 -0.011548 0.430391 5.673755 0.354851 18 C 0.004760 0.000941 -0.026979 -0.011658 0.354851 4.659835 19 O -0.080536 0.010109 0.102385 -0.085900 -0.093576 0.163518 20 H 0.000060 -0.000232 -0.020911 0.384408 -0.025261 0.004018 21 H -0.000117 0.000025 0.003830 -0.025899 0.382065 -0.020313 22 O 0.032913 0.003885 0.533692 -0.072226 0.004772 -0.002295 23 O -0.000048 -0.000136 -0.001673 0.004064 -0.069450 0.493584 19 20 21 22 23 1 C 0.004005 -0.024355 -0.010934 0.004632 0.000108 2 C 0.003510 -0.041088 0.002537 -0.013173 -0.000181 3 C -0.001547 0.002324 -0.035666 -0.000099 -0.001326 4 C 0.003664 -0.010822 -0.021071 0.000054 0.003737 5 H -0.000025 0.003119 -0.000433 -0.000041 0.000001 6 H 0.000392 -0.001254 -0.000016 0.007391 0.000002 7 H 0.000104 -0.000001 -0.001600 0.000001 0.005611 8 H -0.000020 -0.000428 0.003130 0.000001 -0.000036 9 C -0.162323 -0.000852 0.004769 0.007363 -0.223858 10 H -0.057200 -0.000068 0.000272 -0.000153 0.045549 11 H 0.006779 0.000025 -0.000242 -0.000070 0.003903 12 C -0.254629 0.005578 -0.000822 -0.178366 0.009894 13 H -0.080536 0.000060 -0.000117 0.032913 -0.000048 14 H 0.010109 -0.000232 0.000025 0.003885 -0.000136 15 C 0.102385 -0.020911 0.003830 0.533692 -0.001673 16 C -0.085900 0.384408 -0.025899 -0.072226 0.004064 17 C -0.093576 -0.025261 0.382065 0.004772 -0.069450 18 C 0.163518 0.004018 -0.020313 -0.002295 0.493584 19 O 9.062202 0.002171 0.002237 -0.044016 -0.047847 20 H 0.002171 0.536042 -0.002070 -0.000251 -0.000030 21 H 0.002237 -0.002070 0.532946 -0.000034 -0.000415 22 O -0.044016 -0.000251 -0.000034 8.235688 -0.000029 23 O -0.047847 -0.000030 -0.000415 -0.000029 8.317566 Mulliken charges: 1 1 C -0.145409 2 C -0.092458 3 C -0.093285 4 C -0.133686 5 H 0.150807 6 H 0.199434 7 H 0.188710 8 H 0.147713 9 C -0.389676 10 H 0.337801 11 H 0.168682 12 C -0.382887 13 H 0.341736 14 H 0.168790 15 C 0.571213 16 C -0.195914 17 C -0.209365 18 C 0.582179 19 O -0.533457 20 H 0.189877 21 H 0.187824 22 O -0.519640 23 O -0.538988 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005398 2 C 0.106975 3 C 0.095425 4 C 0.014027 9 C 0.116806 12 C 0.127640 15 C 0.571213 16 C -0.006036 17 C -0.021541 18 C 0.582179 19 O -0.533457 22 O -0.519640 23 O -0.538988 APT charges: 1 1 C -0.188354 2 C 0.172055 3 C 0.173587 4 C -0.197028 5 H 0.028363 6 H 0.051875 7 H 0.045809 8 H 0.026433 9 C -0.250313 10 H 0.175163 11 H -0.004377 12 C -0.237753 13 H 0.171321 14 H -0.004399 15 C 1.337733 16 C -0.129861 17 C -0.208702 18 C 1.393085 19 O -0.800712 20 H 0.057449 21 H 0.064955 22 O -0.818659 23 O -0.857669 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.159991 2 C 0.223930 3 C 0.219397 4 C -0.170596 9 C -0.079527 12 C -0.070831 15 C 1.337733 16 C -0.072412 17 C -0.143747 18 C 1.393085 19 O -0.800712 22 O -0.818659 23 O -0.857669 Electronic spatial extent (au): = 1470.7683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1611 Y= 4.6555 Z= 0.5029 Tot= 4.6853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4388 YY= -78.1422 ZZ= -72.7310 XY= -0.1836 XZ= -0.1685 YZ= -5.2877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0015 YY= -0.7049 ZZ= 4.7063 XY= -0.1836 XZ= -0.1685 YZ= -5.2877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4224 YYY= -0.6616 ZZZ= 6.4206 XYY= 2.8666 XXY= 27.2425 XXZ= 5.6033 XZZ= 0.4315 YZZ= -5.9890 YYZ= -8.8577 XYZ= 1.0666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -857.2075 YYYY= -716.2725 ZZZZ= -358.2649 XXXY= 0.7631 XXXZ= 0.3053 YYYX= -2.0251 YYYZ= -26.8429 ZZZX= 0.2855 ZZZY= -10.0774 XXYY= -269.1214 XXZZ= -186.1795 YYZZ= -178.4454 XXYZ= -11.5816 YYXZ= -0.4945 ZZXY= 0.3071 N-N= 9.102285484316D+02 E-N=-3.248585438234D+03 KE= 6.101719991517D+02 Exact polarizability: 117.528 0.940 99.584 0.194 -5.198 83.632 Approx polarizability: 244.957 4.694 185.910 1.103 -8.347 148.799 Calling FoFJK, ICntrl= 100127 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 -0.048471455 0.083737729 0.056685576 2 6 0.009041375 0.050781073 0.004591237 3 6 0.010540518 0.042332228 0.005426153 4 6 -0.042646259 0.090557224 -0.035725344 5 1 0.000723182 -0.001327602 0.000514420 6 1 0.000964392 -0.002982836 0.002581286 7 1 0.001298227 -0.003867494 -0.002081564 8 1 0.000607398 -0.001689370 -0.000816832 9 6 -0.023757472 0.143541440 -0.014840864 10 1 0.051897144 0.132869661 0.025608770 11 1 0.002029001 0.001275078 0.004406384 12 6 -0.027654056 0.155581388 0.029631797 13 1 0.052741706 0.147936191 0.004359936 14 1 0.000374765 0.003378296 -0.004924454 15 6 -0.069338030 -0.109288503 -0.019218784 16 6 0.022580203 -0.067134601 -0.057229143 17 6 0.030972379 -0.086216807 0.043362729 18 6 -0.072995280 -0.112322447 -0.034706209 19 8 0.048622982 -0.241576485 0.001289279 20 1 0.009627305 -0.035043184 -0.001269374 21 1 0.009900901 -0.031910820 -0.008167033 22 8 0.015087602 -0.061072072 -0.080911354 23 8 0.017853471 -0.097558086 0.081433387 ------------------------------------------------------------------- Cartesian Forces: Max 0.241576485 RMS 0.062153773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.300260349 RMS 0.055472009 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 --- -0.07369 -0.02978 -0.01754 -0.01115 -0.00545 Eigenvalues --- 0.00305 0.00413 0.00688 0.01133 0.01482 Eigenvalues --- 0.01529 0.01730 0.01779 0.02395 0.02583 Eigenvalues --- 0.02697 0.02904 0.03510 0.04232 0.04505 Eigenvalues --- 0.05167 0.05354 0.05570 0.05925 0.06814 Eigenvalues --- 0.07807 0.08404 0.08989 0.10830 0.12060 Eigenvalues --- 0.12270 0.13071 0.14052 0.14769 0.15288 Eigenvalues --- 0.16864 0.19021 0.20216 0.21776 0.22303 Eigenvalues --- 0.23200 0.24111 0.25222 0.27206 0.28229 Eigenvalues --- 0.30684 0.32220 0.32604 0.32733 0.35091 Eigenvalues --- 0.35684 0.35756 0.35867 0.35990 0.36123 Eigenvalues --- 0.36500 0.45028 0.47329 0.52123 0.53206 Eigenvalues --- 0.80217 1.00487 1.138031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A29 A27 D18 D12 D60 1 0.44941 -0.36059 0.28958 0.22976 0.22787 D15 R19 D63 D57 D73 1 0.22545 -0.17627 0.16750 0.16043 0.15328 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03998 -0.03998 -0.03596 0.00413 2 R2 -0.06019 0.06019 -0.01789 -0.02978 3 R3 -0.00029 0.00029 -0.00846 -0.01754 4 R4 0.00117 -0.00117 0.05049 -0.01115 5 R5 0.01711 -0.01711 -0.00548 -0.00545 6 R6 -0.44706 0.44706 0.00565 0.00305 7 R7 0.03779 -0.03779 0.00145 -0.07369 8 R8 0.00117 -0.00117 0.00641 0.00688 9 R9 -0.00004 0.00004 -0.00654 0.01133 10 R10 -0.41090 0.41090 0.00235 0.01482 11 R11 -0.00029 0.00029 0.00269 0.01529 12 R12 0.00980 -0.00980 -0.00697 0.01730 13 R13 -0.00155 0.00155 0.00335 0.01779 14 R14 -0.01338 0.01338 -0.01188 0.02395 15 R15 0.21346 -0.21346 -0.00792 0.02583 16 R16 -0.00094 0.00094 0.01212 0.02697 17 R17 -0.00155 0.00155 0.01187 0.02904 18 R18 -0.01092 0.01092 0.01510 0.03510 19 R19 0.00270 -0.00270 -0.00137 0.04232 20 R20 -0.00003 0.00003 0.01311 0.04505 21 R21 0.07906 -0.07906 -0.01940 0.05167 22 R22 0.00354 -0.00354 0.00003 0.05354 23 R23 0.00741 -0.00741 0.01172 0.05570 24 R24 0.00353 -0.00353 -0.01424 0.05925 25 R25 0.02708 -0.02708 0.01807 0.06814 26 R26 -0.00003 0.00003 0.00301 0.07807 27 A1 -0.00808 0.00808 0.03805 0.08404 28 A2 -0.00222 0.00222 0.02168 0.08989 29 A3 0.01029 -0.01029 -0.00039 0.10830 30 A4 -0.00796 0.00796 -0.01895 0.12060 31 A5 0.01616 -0.01616 0.00351 0.12270 32 A6 0.07516 -0.07516 0.00066 0.13071 33 A7 -0.00819 0.00819 -0.00934 0.14052 34 A8 0.00768 -0.00768 0.00727 0.14769 35 A9 0.04112 -0.04112 -0.04425 0.15288 36 A10 -0.00682 0.00682 0.02023 0.16864 37 A11 0.02323 -0.02323 0.00543 0.19021 38 A12 0.06285 -0.06285 -0.02385 0.20216 39 A13 -0.01642 0.01642 0.01883 0.21776 40 A14 0.03453 -0.03453 -0.01390 0.22303 41 A15 0.03255 -0.03255 -0.02313 0.23200 42 A16 -0.01045 0.01045 -0.02535 0.24111 43 A17 0.01148 -0.01148 -0.00680 0.25222 44 A18 -0.00103 0.00103 0.01125 0.27206 45 A19 -0.01102 0.01102 -0.02926 0.28229 46 A20 -0.00292 0.00292 0.01294 0.30684 47 A21 -0.00994 0.00994 -0.01521 0.32220 48 A22 0.00282 -0.00282 -0.02020 0.32604 49 A23 0.01251 -0.01251 -0.00360 0.32733 50 A24 0.00940 -0.00940 0.08660 0.35091 51 A25 0.00485 -0.00485 -0.00233 0.35684 52 A26 -0.01093 0.01093 -0.01132 0.35756 53 A27 0.00278 -0.00278 -0.01403 0.35867 54 A28 -0.00036 0.00036 -0.00453 0.35990 55 A29 -0.00291 0.00291 0.01157 0.36123 56 A30 0.00694 -0.00694 -0.06623 0.36500 57 A31 0.00613 -0.00613 -0.02871 0.45028 58 A32 0.00002 -0.00002 0.01748 0.47329 59 A33 0.00063 -0.00063 0.03813 0.52123 60 A34 -0.00065 0.00065 0.01280 0.53206 61 A35 0.10152 -0.10152 -0.18313 0.80217 62 A36 0.01244 -0.01244 0.05702 1.00487 63 A37 0.04353 -0.04353 0.25842 1.13803 64 A38 0.00064 -0.00064 0.000001000.00000 65 A39 0.02115 -0.02115 0.000001000.00000 66 A40 -0.02180 0.02180 0.000001000.00000 67 A41 0.03948 -0.03948 0.000001000.00000 68 A42 0.09546 -0.09546 0.000001000.00000 69 A43 0.02644 -0.02644 0.000001000.00000 70 A44 -0.01040 0.01040 0.000001000.00000 71 A45 -0.01911 0.01911 0.000001000.00000 72 A46 0.02952 -0.02952 0.000001000.00000 73 A47 -0.00825 0.00825 0.000001000.00000 74 A48 0.00477 -0.00477 0.000001000.00000 75 A49 0.00348 -0.00348 0.000001000.00000 76 A50 -0.06245 0.06245 0.000001000.00000 77 A51 -0.02757 0.02757 0.000001000.00000 78 A52 0.01799 -0.01799 0.000001000.00000 79 D1 -0.00934 0.00934 0.000001000.00000 80 D2 -0.16113 0.16113 0.000001000.00000 81 D3 -0.05902 0.05902 0.000001000.00000 82 D4 -0.00433 0.00433 0.000001000.00000 83 D5 -0.15612 0.15612 0.000001000.00000 84 D6 -0.05401 0.05401 0.000001000.00000 85 D7 0.00178 -0.00178 0.000001000.00000 86 D8 0.00493 -0.00493 0.000001000.00000 87 D9 -0.00313 0.00313 0.000001000.00000 88 D10 0.00002 -0.00002 0.000001000.00000 89 D11 0.15100 -0.15100 0.000001000.00000 90 D12 0.14157 -0.14157 0.000001000.00000 91 D13 0.14993 -0.14993 0.000001000.00000 92 D14 0.00465 -0.00465 0.000001000.00000 93 D15 -0.00477 0.00477 0.000001000.00000 94 D16 0.00358 -0.00358 0.000001000.00000 95 D17 0.03362 -0.03362 0.000001000.00000 96 D18 0.02420 -0.02420 0.000001000.00000 97 D19 0.03255 -0.03255 0.000001000.00000 98 D20 -0.01859 0.01859 0.000001000.00000 99 D21 0.01384 -0.01384 0.000001000.00000 100 D22 0.01205 -0.01205 0.000001000.00000 101 D23 -0.02867 0.02867 0.000001000.00000 102 D24 0.00376 -0.00376 0.000001000.00000 103 D25 0.00197 -0.00197 0.000001000.00000 104 D26 -0.03840 0.03840 0.000001000.00000 105 D27 -0.00597 0.00597 0.000001000.00000 106 D28 -0.00776 0.00776 0.000001000.00000 107 D29 0.00623 -0.00623 0.000001000.00000 108 D30 0.00301 -0.00301 0.000001000.00000 109 D31 0.15924 -0.15924 0.000001000.00000 110 D32 0.15602 -0.15602 0.000001000.00000 111 D33 0.08007 -0.08007 0.000001000.00000 112 D34 0.07685 -0.07685 0.000001000.00000 113 D35 -0.15281 0.15281 0.000001000.00000 114 D36 -0.14916 0.14916 0.000001000.00000 115 D37 -0.15215 0.15215 0.000001000.00000 116 D38 -0.00529 0.00529 0.000001000.00000 117 D39 -0.00164 0.00164 0.000001000.00000 118 D40 -0.00463 0.00463 0.000001000.00000 119 D41 -0.05856 0.05856 0.000001000.00000 120 D42 -0.05490 0.05490 0.000001000.00000 121 D43 -0.05789 0.05789 0.000001000.00000 122 D44 0.00171 -0.00171 0.000001000.00000 123 D45 0.01796 -0.01796 0.000001000.00000 124 D46 0.00471 -0.00471 0.000001000.00000 125 D47 0.00868 -0.00868 0.000001000.00000 126 D48 0.02493 -0.02493 0.000001000.00000 127 D49 0.01167 -0.01167 0.000001000.00000 128 D50 0.01051 -0.01051 0.000001000.00000 129 D51 0.02676 -0.02676 0.000001000.00000 130 D52 0.01350 -0.01350 0.000001000.00000 131 D53 -0.06074 0.06074 0.000001000.00000 132 D54 -0.06759 0.06759 0.000001000.00000 133 D55 -0.04903 0.04903 0.000001000.00000 134 D56 0.00128 -0.00128 0.000001000.00000 135 D57 0.00794 -0.00794 0.000001000.00000 136 D58 -0.00169 0.00169 0.000001000.00000 137 D59 -0.01070 0.01070 0.000001000.00000 138 D60 -0.00404 0.00404 0.000001000.00000 139 D61 -0.01366 0.01366 0.000001000.00000 140 D62 0.00495 -0.00495 0.000001000.00000 141 D63 0.01161 -0.01161 0.000001000.00000 142 D64 0.00199 -0.00199 0.000001000.00000 143 D65 0.12013 -0.12013 0.000001000.00000 144 D66 0.05185 -0.05185 0.000001000.00000 145 D67 0.03248 -0.03248 0.000001000.00000 146 D68 -0.00564 0.00564 0.000001000.00000 147 D69 0.15448 -0.15448 0.000001000.00000 148 D70 0.03512 -0.03512 0.000001000.00000 149 D71 -0.00300 0.00300 0.000001000.00000 150 D72 0.15713 -0.15713 0.000001000.00000 151 D73 0.01625 -0.01625 0.000001000.00000 152 D74 0.00874 -0.00874 0.000001000.00000 153 D75 0.01384 -0.01384 0.000001000.00000 154 D76 0.00633 -0.00633 0.000001000.00000 155 D77 -0.00218 0.00218 0.000001000.00000 156 D78 -0.11526 0.11526 0.000001000.00000 157 D79 0.06055 -0.06055 0.000001000.00000 158 D80 0.11350 -0.11350 0.000001000.00000 159 D81 0.00041 -0.00041 0.000001000.00000 160 D82 0.17623 -0.17623 0.000001000.00000 161 D83 -0.06318 0.06318 0.000001000.00000 162 D84 -0.17626 0.17626 0.000001000.00000 163 D85 -0.00045 0.00045 0.000001000.00000 164 D86 -0.06318 0.06318 0.000001000.00000 165 D87 -0.06647 0.06647 0.000001000.00000 166 D88 0.00494 -0.00494 0.000001000.00000 167 D89 0.00166 -0.00166 0.000001000.00000 168 D90 -0.15439 0.15439 0.000001000.00000 169 D91 -0.15768 0.15768 0.000001000.00000 170 D92 -0.10219 0.10219 0.000001000.00000 171 D93 -0.00850 0.00850 0.000001000.00000 172 D94 -0.09919 0.09919 0.000001000.00000 173 D95 -0.00550 0.00550 0.000001000.00000 RFO step: Lambda0=3.808311849D-02 Lambda=-1.71026258D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.02907461 RMS(Int)= 0.00131835 Iteration 2 RMS(Cart)= 0.00164822 RMS(Int)= 0.00041744 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00041743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53152 0.03377 0.00000 -0.00293 -0.00299 2.52852 R2 2.77260 -0.04878 0.00000 0.00811 0.00763 2.78023 R3 2.05520 -0.00094 0.00000 0.00046 0.00046 2.05566 R4 2.05729 -0.00288 0.00000 -0.00059 -0.00059 2.05671 R5 2.85528 0.00799 0.00000 0.01484 0.01433 2.86960 R6 3.77945 0.30026 0.00000 0.15270 0.15330 3.93275 R7 2.53152 0.03972 0.00000 -0.01072 -0.01116 2.52036 R8 2.05730 -0.00171 0.00000 0.00008 0.00008 2.05738 R9 2.85527 0.02375 0.00000 0.00109 0.00037 2.85564 R10 3.86645 0.16271 0.00000 0.21815 0.21792 4.08437 R11 2.05520 -0.00082 0.00000 -0.00024 -0.00024 2.05496 R12 2.07755 0.17265 0.00000 -0.04207 -0.04268 2.03487 R13 2.07756 0.00388 0.00000 0.00199 0.00199 2.07956 R14 2.94820 -0.01568 0.00000 0.00294 0.00236 2.95056 R15 2.92558 0.21168 0.00000 0.01194 0.01236 2.93795 R16 2.07756 -0.08472 0.00000 -0.00374 -0.00374 2.07382 R17 2.07755 0.00416 0.00000 0.00200 0.00200 2.07955 R18 2.81861 -0.00798 0.00000 0.00016 -0.00014 2.81847 R19 2.63415 0.10587 0.00000 -0.02158 -0.02162 2.61253 R20 2.26337 0.07208 0.00000 -0.00136 -0.00136 2.26201 R21 2.52418 0.05823 0.00000 -0.01423 -0.01328 2.51090 R22 2.04509 -0.00820 0.00000 -0.00215 -0.00215 2.04294 R23 2.81863 -0.03704 0.00000 -0.02700 -0.02565 2.79298 R24 2.04509 -0.00913 0.00000 -0.00308 -0.00308 2.04201 R25 2.63411 0.04574 0.00000 -0.01454 -0.01408 2.62003 R26 2.26337 0.09140 0.00000 -0.01963 -0.01963 2.24374 A1 2.11765 -0.01410 0.00000 0.00830 0.00824 2.12588 A2 2.10042 0.00727 0.00000 -0.00417 -0.00414 2.09628 A3 2.06512 0.00683 0.00000 -0.00413 -0.00410 2.06102 A4 2.10038 -0.00940 0.00000 0.00382 0.00333 2.10371 A5 2.14993 0.02646 0.00000 -0.00473 -0.00462 2.14531 A6 1.25576 0.01545 0.00000 -0.02230 -0.02208 1.23368 A7 2.03287 -0.01706 0.00000 0.00091 0.00095 2.03382 A8 1.93719 -0.01903 0.00000 -0.01377 -0.01349 1.92370 A9 1.54467 0.05354 0.00000 0.01073 0.01022 1.55489 A10 2.10038 -0.02043 0.00000 -0.00136 -0.00149 2.09889 A11 2.14993 0.00668 0.00000 0.00084 0.00072 2.15065 A12 1.25750 0.02427 0.00000 -0.01490 -0.01493 1.24257 A13 2.03287 0.01374 0.00000 0.00052 0.00045 2.03332 A14 1.97215 -0.05028 0.00000 -0.01371 -0.01325 1.95890 A15 1.51166 0.04937 0.00000 0.00551 0.00488 1.51654 A16 2.11764 -0.00212 0.00000 -0.00433 -0.00481 2.11284 A17 2.06512 0.00075 0.00000 -0.00258 -0.00234 2.06278 A18 2.10042 0.00136 0.00000 0.00691 0.00714 2.10756 A19 1.89001 -0.05056 0.00000 -0.01872 -0.01947 1.87054 A20 1.88996 0.01498 0.00000 0.00081 0.00080 1.89076 A21 2.01561 -0.00250 0.00000 0.00727 0.00768 2.02329 A22 1.82556 0.03088 0.00000 0.03351 0.03388 1.85944 A23 1.91643 0.04586 0.00000 -0.00283 -0.00277 1.91366 A24 1.91645 -0.03564 0.00000 -0.01713 -0.01714 1.89931 A25 1.77187 0.13128 0.00000 0.02700 0.02788 1.79976 A26 2.01561 -0.01440 0.00000 -0.00735 -0.00805 2.00756 A27 1.88997 0.00494 0.00000 -0.01999 -0.01983 1.87015 A28 1.89000 0.02773 0.00000 0.00081 0.00114 1.89113 A29 1.91646 -0.00016 0.00000 0.03560 0.03575 1.95221 A30 1.91642 0.01669 0.00000 0.00139 0.00163 1.91805 A31 1.82556 -0.03723 0.00000 -0.01161 -0.01191 1.81365 A32 1.87702 0.02677 0.00000 0.01182 0.01162 1.88864 A33 2.26452 -0.03064 0.00000 -0.01522 -0.01519 2.24933 A34 2.14164 0.00387 0.00000 0.00341 0.00343 2.14508 A35 1.27436 0.14325 0.00000 -0.01910 -0.01889 1.25547 A36 1.95153 -0.05814 0.00000 0.00957 0.00997 1.96150 A37 1.47537 -0.00009 0.00000 -0.00276 -0.00325 1.47211 A38 1.88737 -0.02176 0.00000 -0.01985 -0.01970 1.86767 A39 2.13017 0.01743 0.00000 0.00325 0.00305 2.13322 A40 2.26564 0.00433 0.00000 0.01660 0.01660 2.28224 A41 1.96189 -0.01921 0.00000 -0.04286 -0.04231 1.91957 A42 1.31325 0.05353 0.00000 -0.00888 -0.00821 1.30504 A43 1.43625 -0.01254 0.00000 -0.01335 -0.01377 1.42248 A44 1.88737 0.01905 0.00000 0.01299 0.01265 1.90002 A45 2.26564 0.00696 0.00000 0.00344 0.00195 2.26759 A46 2.13018 -0.02601 0.00000 -0.01644 -0.01682 2.11335 A47 1.87703 0.03200 0.00000 0.00260 0.00191 1.87894 A48 2.26449 -0.04058 0.00000 -0.01277 -0.01359 2.25090 A49 2.14166 0.00858 0.00000 0.01017 0.00916 2.15082 A50 2.25926 -0.08609 0.00000 -0.00380 -0.00410 2.25516 A51 0.84382 0.08789 0.00000 0.06098 0.06204 0.90586 A52 1.89598 -0.05608 0.00000 -0.00757 -0.00744 1.88855 D1 3.14151 0.01566 0.00000 0.00116 0.00108 -3.14060 D2 0.00002 -0.03963 0.00000 0.03027 0.03028 0.03030 D3 1.32233 0.02818 0.00000 0.02966 0.02922 1.35154 D4 -0.00003 0.00910 0.00000 0.00367 0.00374 0.00371 D5 -3.14153 -0.04619 0.00000 0.03278 0.03295 -3.10858 D6 -1.81922 0.02162 0.00000 0.03217 0.03188 -1.78733 D7 0.00019 -0.01911 0.00000 0.00387 0.00388 0.00407 D8 -3.14141 -0.01185 0.00000 -0.00050 -0.00025 3.14153 D9 -3.14145 -0.01267 0.00000 0.00141 0.00126 -3.14019 D10 0.00013 -0.00541 0.00000 -0.00295 -0.00286 -0.00273 D11 -0.00044 0.07147 0.00000 -0.03156 -0.03145 -0.03190 D12 2.15612 0.06490 0.00000 -0.00573 -0.00585 2.15027 D13 -2.15697 0.03780 0.00000 -0.02880 -0.02878 -2.18575 D14 3.14124 0.01816 0.00000 -0.00350 -0.00334 3.13791 D15 -0.98538 0.01159 0.00000 0.02234 0.02226 -0.96311 D16 0.98472 -0.01551 0.00000 -0.00073 -0.00066 0.98405 D17 -1.17339 0.02188 0.00000 -0.01323 -0.01301 -1.18640 D18 0.98317 0.01531 0.00000 0.01260 0.01259 0.99576 D19 2.95327 -0.01179 0.00000 -0.01047 -0.01034 2.94293 D20 -2.92622 -0.02425 0.00000 0.02128 0.02133 -2.90489 D21 -1.12502 0.01323 0.00000 -0.00914 -0.00932 -1.13434 D22 1.15928 0.00517 0.00000 0.00999 0.00979 1.16907 D23 1.32606 -0.02147 0.00000 0.02070 0.02070 1.34677 D24 3.12726 0.01602 0.00000 -0.00972 -0.00994 3.11732 D25 -0.87162 0.00795 0.00000 0.00941 0.00917 -0.86246 D26 -0.73135 -0.02217 0.00000 0.01759 0.01781 -0.71354 D27 1.06984 0.01532 0.00000 -0.01283 -0.01283 1.05701 D28 -2.92904 0.00725 0.00000 0.00630 0.00628 -2.92276 D29 3.14156 0.00274 0.00000 -0.00636 -0.00613 3.13543 D30 -0.00002 -0.00466 0.00000 -0.00191 -0.00190 -0.00192 D31 0.00008 0.03968 0.00000 -0.03469 -0.03472 -0.03464 D32 -3.14150 0.03228 0.00000 -0.03024 -0.03049 3.11119 D33 -1.28058 -0.04027 0.00000 -0.02984 -0.02904 -1.30962 D34 1.86103 -0.04767 0.00000 -0.02539 -0.02481 1.83622 D35 -2.15705 -0.02221 0.00000 0.04327 0.04353 -2.11353 D36 2.15604 -0.04046 0.00000 0.01315 0.01348 2.16952 D37 -0.00050 -0.00358 0.00000 0.02990 0.02998 0.02948 D38 0.98464 0.01341 0.00000 0.01595 0.01594 1.00058 D39 -0.98545 -0.00484 0.00000 -0.01416 -0.01411 -0.99955 D40 3.14120 0.03203 0.00000 0.00259 0.00239 -3.13960 D41 -1.00609 0.04234 0.00000 0.02847 0.02827 -0.97782 D42 -2.97618 0.02409 0.00000 -0.00164 -0.00177 -2.97795 D43 1.15046 0.06097 0.00000 0.01511 0.01473 1.16518 D44 1.06484 0.00584 0.00000 -0.00652 -0.00670 1.05815 D45 2.87761 0.04921 0.00000 0.01178 0.01183 2.88943 D46 -1.20444 0.00680 0.00000 0.00265 0.00233 -1.20211 D47 3.09054 -0.00125 0.00000 -0.01059 -0.01062 3.07992 D48 -1.37988 0.04212 0.00000 0.00771 0.00790 -1.37198 D49 0.82126 -0.00029 0.00000 -0.00142 -0.00160 0.81966 D50 -1.14384 0.02821 0.00000 -0.00965 -0.01000 -1.15384 D51 0.66893 0.07158 0.00000 0.00865 0.00852 0.67745 D52 2.87006 0.02917 0.00000 -0.00049 -0.00098 2.86909 D53 1.90766 -0.10079 0.00000 -0.00725 -0.00667 1.90099 D54 -2.36292 -0.09103 0.00000 0.00174 0.00177 -2.36115 D55 -0.30748 -0.09366 0.00000 -0.00141 -0.00110 -0.30858 D56 0.00065 -0.04829 0.00000 0.00229 0.00235 0.00299 D57 -2.14192 -0.04415 0.00000 0.00583 0.00621 -2.13571 D58 2.14321 -0.00869 0.00000 -0.00092 -0.00074 2.14247 D59 2.14324 -0.08073 0.00000 -0.01952 -0.02009 2.12314 D60 0.00067 -0.07659 0.00000 -0.01597 -0.01623 -0.01556 D61 -1.99738 -0.04112 0.00000 -0.02273 -0.02318 -2.02056 D62 -2.14190 -0.03791 0.00000 0.00955 0.00936 -2.13254 D63 1.99872 -0.03377 0.00000 0.01310 0.01322 2.01194 D64 0.00067 0.00169 0.00000 0.00635 0.00627 0.00694 D65 -0.39257 0.09583 0.00000 -0.01717 -0.01709 -0.40966 D66 -1.78429 0.01114 0.00000 -0.06935 -0.06850 -1.85279 D67 1.88450 -0.08622 0.00000 -0.01930 -0.01869 1.86581 D68 -0.00024 -0.06359 0.00000 -0.02916 -0.02956 -0.02980 D69 3.14139 0.01302 0.00000 -0.03903 -0.03911 3.10228 D70 -1.25667 -0.08069 0.00000 -0.03733 -0.03665 -1.29332 D71 -3.14140 -0.05806 0.00000 -0.04719 -0.04752 3.09427 D72 0.00023 0.01855 0.00000 -0.05707 -0.05707 -0.05684 D73 -0.88791 -0.03874 0.00000 -0.03413 -0.03461 -0.92252 D74 0.00024 0.05301 0.00000 0.04107 0.04160 0.04184 D75 2.25330 -0.04380 0.00000 -0.01765 -0.01797 2.23533 D76 3.14144 0.04795 0.00000 0.05754 0.05825 -3.08350 D77 0.04600 -0.02774 0.00000 0.01492 0.01488 0.06088 D78 -1.36932 -0.08922 0.00000 0.03149 0.03134 -1.33799 D79 1.77221 -0.05910 0.00000 -0.04098 -0.04110 1.73111 D80 1.41546 0.10862 0.00000 -0.01058 -0.01047 1.40499 D81 0.00014 0.04713 0.00000 0.00600 0.00599 0.00613 D82 -3.14151 0.07726 0.00000 -0.06647 -0.06645 3.07523 D83 -1.72617 0.02409 0.00000 0.00031 0.00019 -1.72597 D84 -3.14149 -0.03739 0.00000 0.01689 0.01665 -3.12484 D85 0.00004 -0.00727 0.00000 -0.05558 -0.05579 -0.05574 D86 -1.90553 -0.00557 0.00000 0.06915 0.06890 -1.83663 D87 1.23596 0.01313 0.00000 -0.00703 -0.00648 1.22949 D88 0.00000 -0.01551 0.00000 0.01909 0.01930 0.01930 D89 3.14150 0.00318 0.00000 -0.05708 -0.05609 3.08541 D90 -3.14154 -0.04282 0.00000 0.08477 0.08416 -3.05738 D91 -0.00004 -0.02412 0.00000 0.00860 0.00877 0.00873 D92 2.21097 -0.11556 0.00000 -0.05099 -0.04983 2.16114 D93 -0.00015 -0.02530 0.00000 -0.03754 -0.03783 -0.03798 D94 -0.93054 -0.13265 0.00000 0.01861 0.02023 -0.91030 D95 3.14153 -0.04238 0.00000 0.03207 0.03223 -3.10943 Item Value Threshold Converged? Maximum Force 0.300260 0.000450 NO RMS Force 0.055472 0.000300 NO Maximum Displacement 0.147993 0.001800 NO RMS Displacement 0.029998 0.001200 NO Predicted change in Energy=-8.517874D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524376 3.717057 -0.944389 2 6 0 -0.371256 3.826566 -1.614213 3 6 0 -0.434670 3.522818 1.233386 4 6 0 -1.559636 3.558591 0.517862 5 1 0 -2.470934 3.741363 -1.479896 6 1 0 -0.369319 3.943978 -2.696221 7 1 0 -0.476132 3.410814 2.315532 8 1 0 -2.529641 3.475040 1.002254 9 6 0 0.942366 3.595548 0.615300 10 1 0 1.466370 2.698914 0.899863 11 1 0 1.484697 4.434921 1.076091 12 6 0 0.986159 3.758912 -0.936882 13 1 0 1.547508 2.947513 -1.417352 14 1 0 1.551398 4.665035 -1.202283 15 6 0 0.731208 1.979837 -1.547256 16 6 0 -0.686387 1.832797 -1.107614 17 6 0 -0.667404 1.635432 0.206222 18 6 0 0.735171 1.653554 0.671933 19 8 0 1.540959 1.896744 -0.429812 20 1 0 -1.514368 1.899027 -1.799563 21 1 0 -1.486076 1.539005 0.904895 22 8 0 1.163215 2.126899 -2.653854 23 8 0 1.155610 1.565321 1.778830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338036 0.000000 3 C 2.442926 2.864455 0.000000 4 C 1.471234 2.455565 1.333717 0.000000 5 H 1.087810 2.105694 3.399416 2.203385 0.000000 6 H 2.110585 1.088362 3.952652 3.449015 2.436655 7 H 3.437976 3.953067 1.088716 2.104148 4.300438 8 H 2.204211 3.409999 2.108223 1.087440 2.497087 9 C 2.920994 2.598018 1.511141 2.504171 4.007708 10 H 3.658201 3.311955 2.098573 3.168861 4.717235 11 H 3.694887 3.324514 2.130879 3.216759 4.760368 12 C 2.510895 1.518529 2.604719 2.938959 3.499523 13 H 3.201931 2.119704 3.359527 3.711174 4.096582 14 H 3.228862 2.137595 3.343891 3.723123 4.136350 15 C 2.910162 2.151818 3.387039 3.464843 3.655301 16 C 2.068647 2.081121 2.898243 2.526479 2.639285 17 C 2.528136 2.864046 2.161355 2.142834 3.245098 18 C 3.460649 3.342548 2.275501 2.986477 4.389581 19 O 3.602028 2.963711 3.051795 3.643283 4.538786 20 H 2.009143 2.248659 3.605721 2.850729 2.100335 21 H 2.857487 3.580735 2.269113 2.057652 3.392279 22 O 3.560059 2.514821 4.428596 4.418533 4.146289 23 O 4.384998 4.353996 2.580367 3.596626 5.339126 6 7 8 9 10 6 H 0.000000 7 H 5.041165 0.000000 8 H 4.308783 2.438385 0.000000 9 C 3.578840 2.221948 3.495581 0.000000 10 H 4.225134 2.506837 4.071972 1.076806 0.000000 11 H 4.231872 2.535716 4.128163 1.100453 1.745025 12 C 2.228642 3.582968 4.025131 1.561369 2.174357 13 H 2.510513 4.271322 4.770317 2.217616 2.331924 14 H 2.537898 4.249584 4.788626 2.195069 2.879562 15 C 2.527673 4.292609 4.400996 2.707722 2.654416 16 C 2.661070 3.775218 3.247474 2.954414 3.068303 17 C 3.720540 2.763649 2.736010 2.569195 2.482966 18 C 4.220238 2.693814 3.753121 1.953838 1.295909 19 O 3.602352 3.727999 4.594737 2.082429 1.554694 20 H 2.509375 4.505268 3.371168 3.839960 4.100185 21 H 4.472033 2.552166 2.201531 3.195398 3.172121 22 O 2.377442 5.388014 5.368593 3.590693 3.612203 23 O 5.292400 2.521205 4.222696 2.349702 1.467715 11 12 13 14 15 11 H 0.000000 12 C 2.181190 0.000000 13 H 2.904063 1.097421 0.000000 14 H 2.290936 1.100450 1.730939 0.000000 15 C 3.671121 1.898069 1.272643 2.828782 0.000000 16 C 4.031528 2.556654 2.515715 3.610847 1.491470 17 C 3.636668 2.924060 3.043582 4.010669 2.269233 18 C 2.908803 2.661544 2.588308 3.639771 2.243051 19 O 2.951822 2.008132 1.442011 2.874066 1.382491 20 H 4.867704 3.233578 3.258911 4.172106 2.261151 21 H 4.152244 3.798958 4.071776 4.841333 3.335225 22 O 4.398046 2.375460 1.532980 2.949556 1.197003 23 O 2.972666 3.495089 3.504229 4.318785 3.378578 16 17 18 19 20 16 C 0.000000 17 C 1.328713 0.000000 18 C 2.284676 1.477983 0.000000 19 O 2.329072 2.312940 1.386463 0.000000 20 H 1.081079 2.193172 3.350967 3.348320 0.000000 21 H 2.185408 1.080586 2.236365 3.327516 2.728463 22 O 2.428658 3.431143 3.386464 2.267603 2.819785 23 O 3.434538 2.408607 1.187339 2.266370 4.477168 21 22 23 21 H 0.000000 22 O 4.475383 0.000000 23 O 2.782617 4.468122 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643832 1.987136 -0.079061 2 6 0 1.366923 1.055462 0.552971 3 6 0 -1.496691 0.986906 0.541899 4 6 0 -0.826976 1.952915 -0.088268 5 1 0 1.140597 2.797771 -0.607669 6 1 0 2.454300 1.101403 0.547238 7 1 0 -2.585316 0.977420 0.531479 8 1 0 -1.355791 2.740111 -0.620436 9 6 0 -0.819339 -0.153838 1.265396 10 1 0 -1.162182 -1.067411 0.810035 11 1 0 -1.180206 -0.167336 2.304910 12 6 0 0.741747 -0.125475 1.274408 13 1 0 1.169388 -1.035987 0.835748 14 1 0 1.110462 -0.132852 2.311223 15 6 0 1.178327 -0.852697 -0.423594 16 6 0 0.670200 0.281100 -1.248697 17 6 0 -0.654234 0.178344 -1.276878 18 6 0 -1.059262 -0.998639 -0.479949 19 8 0 0.091635 -1.570304 0.040544 20 1 0 1.331222 1.010914 -1.694964 21 1 0 -1.391316 0.832895 -1.719528 22 8 0 2.310253 -1.157171 -0.180996 23 8 0 -2.151678 -1.388052 -0.225472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3897103 1.2268261 0.9079733 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 905.4866547721 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.53D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013691 -0.002454 -0.002106 Ang= 1.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.164121251 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.10231272D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D+02 8.05D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.04D+01 7.72D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.76D-01 1.37D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-03 7.30D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.00D-06 3.00D-04. 69 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.05D-09 8.53D-06. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.30D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 425 with 72 vectors. Isotropic polarizability for W= 0.000000 99.90 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. Calling FoFJK, ICntrl= 100127 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 -0.039192501 0.068884001 0.044945139 2 6 0.010381318 0.049846362 0.005023526 3 6 0.010890601 0.039374157 0.007783733 4 6 -0.035537557 0.074162851 -0.028035213 5 1 0.000378227 0.000224305 0.000692487 6 1 0.000755114 -0.002594875 0.002083303 7 1 0.001494860 -0.002802039 -0.001679594 8 1 0.000316729 -0.000278017 -0.000720628 9 6 -0.015546505 0.132377325 -0.008072557 10 1 0.045750890 0.120721754 0.025154434 11 1 -0.000815461 0.001932418 0.004207846 12 6 -0.022357157 0.139319952 0.022790916 13 1 0.046064864 0.136306341 0.005783044 14 1 -0.002178407 0.004618446 -0.004062896 15 6 -0.063287153 -0.103280042 -0.022427125 16 6 0.021082583 -0.059350328 -0.048885041 17 6 0.021306133 -0.073568145 0.037747216 18 6 -0.070714860 -0.106314463 -0.035877790 19 8 0.042523355 -0.221660474 0.000345069 20 1 0.008562626 -0.030200773 -0.001637199 21 1 0.007201581 -0.025665866 -0.006575381 22 8 0.013153087 -0.058047592 -0.073647853 23 8 0.019767631 -0.084005297 0.075064562 ------------------------------------------------------------------- Cartesian Forces: Max 0.221660474 RMS 0.056173668 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.273789681 RMS 0.051010522 Search for a saddle point. Step number 2 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 0 LST/QST climbing along tangent vector Eigenvalues --- -0.04610 -0.01686 -0.01178 -0.00694 0.00426 Eigenvalues --- 0.00707 0.00884 0.01248 0.01517 0.01617 Eigenvalues --- 0.01680 0.01709 0.01909 0.02310 0.02558 Eigenvalues --- 0.02807 0.03126 0.03565 0.04051 0.04675 Eigenvalues --- 0.05089 0.05323 0.05603 0.05966 0.06712 Eigenvalues --- 0.07736 0.08448 0.09682 0.10785 0.12111 Eigenvalues --- 0.12393 0.12823 0.13975 0.14382 0.15972 Eigenvalues --- 0.17056 0.19538 0.20194 0.21712 0.22555 Eigenvalues --- 0.23104 0.24014 0.25251 0.27128 0.29013 Eigenvalues --- 0.30788 0.31835 0.32235 0.32802 0.35324 Eigenvalues --- 0.35621 0.35760 0.35822 0.36077 0.36644 Eigenvalues --- 0.36932 0.45347 0.48861 0.53304 0.54734 Eigenvalues --- 0.80929 1.02040 1.115061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A29 A27 D60 D18 D15 1 0.44156 -0.37053 0.26817 0.26424 0.21236 D63 D12 D57 D73 R6 1 0.20799 0.19571 0.19440 0.15871 0.15181 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03786 -0.03786 -0.00266 0.01680 2 R2 -0.05801 0.05801 0.01683 -0.01686 3 R3 -0.00032 0.00032 -0.01040 -0.01178 4 R4 0.00117 -0.00117 0.01331 -0.00694 5 R5 0.01448 -0.01448 0.00619 0.00426 6 R6 -0.47353 0.47353 0.01939 0.00707 7 R7 0.03724 -0.03724 -0.00996 0.00884 8 R8 0.00110 -0.00110 0.00274 0.01248 9 R9 0.00288 -0.00288 0.00334 0.01517 10 R10 -0.43824 0.43824 -0.00100 0.01617 11 R11 -0.00025 0.00025 -0.00070 -0.04610 12 R12 0.01027 -0.01027 -0.00178 0.01709 13 R13 -0.00167 0.00167 -0.00231 0.01909 14 R14 -0.01402 0.01402 -0.00367 0.02310 15 R15 0.18092 -0.18092 0.00357 0.02558 16 R16 -0.00054 0.00054 0.00869 0.02807 17 R17 -0.00167 0.00167 0.00901 0.03126 18 R18 -0.01028 0.01028 0.01036 0.03565 19 R19 0.00658 -0.00658 0.00027 0.04051 20 R20 0.00010 -0.00010 0.00536 0.04675 21 R21 0.07553 -0.07553 -0.01182 0.05089 22 R22 0.00357 -0.00357 0.00106 0.05323 23 R23 0.00796 -0.00796 0.00688 0.05603 24 R24 0.00365 -0.00365 -0.01351 0.05966 25 R25 0.02336 -0.02336 0.00740 0.06712 26 R26 0.00186 -0.00186 -0.01013 0.07736 27 A1 -0.00721 0.00721 0.03398 0.08448 28 A2 -0.00233 0.00233 0.02749 0.09682 29 A3 0.00953 -0.00953 0.00120 0.10785 30 A4 -0.00598 0.00598 -0.01393 0.12111 31 A5 0.01761 -0.01761 0.00755 0.12393 32 A6 0.07204 -0.07204 -0.00784 0.12823 33 A7 -0.00816 0.00816 -0.00130 0.13975 34 A8 0.00882 -0.00882 0.00021 0.14382 35 A9 0.03958 -0.03958 -0.05129 0.15972 36 A10 -0.00515 0.00515 0.02062 0.17056 37 A11 0.02239 -0.02239 -0.00214 0.19538 38 A12 0.06005 -0.06005 0.01379 0.20194 39 A13 -0.01382 0.01382 0.02348 0.21712 40 A14 0.03545 -0.03545 -0.04231 0.22555 41 A15 0.03052 -0.03052 -0.01308 0.23104 42 A16 -0.00765 0.00765 -0.00617 0.24014 43 A17 0.01024 -0.01024 -0.00998 0.25251 44 A18 -0.00258 0.00258 -0.03141 0.27128 45 A19 -0.00784 0.00784 -0.03003 0.29013 46 A20 -0.00365 0.00365 0.00167 0.30788 47 A21 -0.00895 0.00895 -0.04127 0.31835 48 A22 -0.00003 0.00003 -0.02488 0.32235 49 A23 0.01014 -0.01014 0.02527 0.32802 50 A24 0.01060 -0.01060 -0.06552 0.35324 51 A25 0.00001 -0.00001 -0.01090 0.35621 52 A26 -0.00819 0.00819 -0.00971 0.35760 53 A27 0.00443 -0.00443 -0.01145 0.35822 54 A28 -0.00102 0.00102 0.01544 0.36077 55 A29 -0.00698 0.00698 -0.02127 0.36644 56 A30 0.00624 -0.00624 -0.02161 0.36932 57 A31 0.00710 -0.00710 -0.02531 0.45347 58 A32 -0.00308 0.00308 0.01037 0.48861 59 A33 0.00305 -0.00305 0.01270 0.53304 60 A34 0.00010 -0.00010 0.01534 0.54734 61 A35 0.09890 -0.09890 -0.18629 0.80929 62 A36 0.01210 -0.01210 0.01500 1.02040 63 A37 0.03986 -0.03986 0.23608 1.11506 64 A38 0.00040 -0.00040 0.000001000.00000 65 A39 0.02288 -0.02288 0.000001000.00000 66 A40 -0.02175 0.02175 0.000001000.00000 67 A41 0.04218 -0.04218 0.000001000.00000 68 A42 0.09140 -0.09140 0.000001000.00000 69 A43 0.02490 -0.02490 0.000001000.00000 70 A44 -0.00705 0.00705 0.000001000.00000 71 A45 -0.01313 0.01313 0.000001000.00000 72 A46 0.03091 -0.03091 0.000001000.00000 73 A47 -0.01191 0.01191 0.000001000.00000 74 A48 0.00755 -0.00755 0.000001000.00000 75 A49 0.00458 -0.00458 0.000001000.00000 76 A50 -0.05880 0.05880 0.000001000.00000 77 A51 -0.03878 0.03878 0.000001000.00000 78 A52 0.02149 -0.02149 0.000001000.00000 79 D1 -0.00958 0.00958 0.000001000.00000 80 D2 -0.15610 0.15610 0.000001000.00000 81 D3 -0.05926 0.05926 0.000001000.00000 82 D4 -0.00495 0.00495 0.000001000.00000 83 D5 -0.15147 0.15147 0.000001000.00000 84 D6 -0.05463 0.05463 0.000001000.00000 85 D7 0.00110 -0.00110 0.000001000.00000 86 D8 0.00438 -0.00438 0.000001000.00000 87 D9 -0.00346 0.00346 0.000001000.00000 88 D10 -0.00018 0.00018 0.000001000.00000 89 D11 0.14591 -0.14591 0.000001000.00000 90 D12 0.13450 -0.13450 0.000001000.00000 91 D13 0.14431 -0.14431 0.000001000.00000 92 D14 0.00485 -0.00485 0.000001000.00000 93 D15 -0.00657 0.00657 0.000001000.00000 94 D16 0.00325 -0.00325 0.000001000.00000 95 D17 0.03441 -0.03441 0.000001000.00000 96 D18 0.02299 -0.02299 0.000001000.00000 97 D19 0.03280 -0.03280 0.000001000.00000 98 D20 -0.01892 0.01892 0.000001000.00000 99 D21 0.01353 -0.01353 0.000001000.00000 100 D22 0.01085 -0.01085 0.000001000.00000 101 D23 -0.02768 0.02768 0.000001000.00000 102 D24 0.00478 -0.00478 0.000001000.00000 103 D25 0.00209 -0.00209 0.000001000.00000 104 D26 -0.03662 0.03662 0.000001000.00000 105 D27 -0.00416 0.00416 0.000001000.00000 106 D28 -0.00685 0.00685 0.000001000.00000 107 D29 0.00654 -0.00654 0.000001000.00000 108 D30 0.00314 -0.00314 0.000001000.00000 109 D31 0.15500 -0.15500 0.000001000.00000 110 D32 0.15161 -0.15161 0.000001000.00000 111 D33 0.07987 -0.07987 0.000001000.00000 112 D34 0.07647 -0.07647 0.000001000.00000 113 D35 -0.14912 0.14912 0.000001000.00000 114 D36 -0.14333 0.14333 0.000001000.00000 115 D37 -0.14809 0.14809 0.000001000.00000 116 D38 -0.00572 0.00572 0.000001000.00000 117 D39 0.00007 -0.00007 0.000001000.00000 118 D40 -0.00469 0.00469 0.000001000.00000 119 D41 -0.05942 0.05942 0.000001000.00000 120 D42 -0.05363 0.05363 0.000001000.00000 121 D43 -0.05839 0.05839 0.000001000.00000 122 D44 0.00495 -0.00495 0.000001000.00000 123 D45 0.01731 -0.01731 0.000001000.00000 124 D46 0.00584 -0.00584 0.000001000.00000 125 D47 0.01029 -0.01029 0.000001000.00000 126 D48 0.02266 -0.02266 0.000001000.00000 127 D49 0.01119 -0.01119 0.000001000.00000 128 D50 0.01376 -0.01376 0.000001000.00000 129 D51 0.02612 -0.02612 0.000001000.00000 130 D52 0.01465 -0.01465 0.000001000.00000 131 D53 -0.05101 0.05101 0.000001000.00000 132 D54 -0.05898 0.05898 0.000001000.00000 133 D55 -0.04117 0.04117 0.000001000.00000 134 D56 0.00090 -0.00090 0.000001000.00000 135 D57 0.00691 -0.00691 0.000001000.00000 136 D58 -0.00151 0.00151 0.000001000.00000 137 D59 -0.00788 0.00788 0.000001000.00000 138 D60 -0.00187 0.00187 0.000001000.00000 139 D61 -0.01029 0.01029 0.000001000.00000 140 D62 0.00370 -0.00370 0.000001000.00000 141 D63 0.00971 -0.00971 0.000001000.00000 142 D64 0.00129 -0.00129 0.000001000.00000 143 D65 0.11270 -0.11270 0.000001000.00000 144 D66 0.06212 -0.06212 0.000001000.00000 145 D67 0.03341 -0.03341 0.000001000.00000 146 D68 -0.00053 0.00053 0.000001000.00000 147 D69 0.14990 -0.14990 0.000001000.00000 148 D70 0.03790 -0.03790 0.000001000.00000 149 D71 0.00395 -0.00395 0.000001000.00000 150 D72 0.15439 -0.15439 0.000001000.00000 151 D73 0.02765 -0.02765 0.000001000.00000 152 D74 0.00336 -0.00336 0.000001000.00000 153 D75 0.02345 -0.02345 0.000001000.00000 154 D76 -0.00084 0.00084 0.000001000.00000 155 D77 -0.00324 0.00324 0.000001000.00000 156 D78 -0.11367 0.11367 0.000001000.00000 157 D79 0.06221 -0.06221 0.000001000.00000 158 D80 0.10868 -0.10868 0.000001000.00000 159 D81 -0.00176 0.00176 0.000001000.00000 160 D82 0.17412 -0.17412 0.000001000.00000 161 D83 -0.05970 0.05970 0.000001000.00000 162 D84 -0.17013 0.17013 0.000001000.00000 163 D85 0.00575 -0.00575 0.000001000.00000 164 D86 -0.06841 0.06841 0.000001000.00000 165 D87 -0.06505 0.06505 0.000001000.00000 166 D88 0.00337 -0.00337 0.000001000.00000 167 D89 0.00674 -0.00674 0.000001000.00000 168 D90 -0.15212 0.15212 0.000001000.00000 169 D91 -0.14876 0.14876 0.000001000.00000 170 D92 -0.08885 0.08885 0.000001000.00000 171 D93 -0.00415 0.00415 0.000001000.00000 172 D94 -0.09219 0.09219 0.000001000.00000 173 D95 -0.00750 0.00750 0.000001000.00000 RFO step: Lambda0=1.721351656D-02 Lambda=-1.44404044D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.062 Iteration 1 RMS(Cart)= 0.02440100 RMS(Int)= 0.00050909 Iteration 2 RMS(Cart)= 0.00053578 RMS(Int)= 0.00027204 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00027204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52852 0.02442 0.00000 -0.01358 -0.01364 2.51488 R2 2.78023 -0.04045 0.00000 0.01926 0.01902 2.79925 R3 2.05566 -0.00066 0.00000 0.00027 0.00027 2.05593 R4 2.05671 -0.00235 0.00000 -0.00055 -0.00055 2.05616 R5 2.86960 0.00476 0.00000 0.00387 0.00360 2.87320 R6 3.93275 0.27379 0.00000 0.20255 0.20264 4.13539 R7 2.52036 0.03123 0.00000 -0.01431 -0.01450 2.50586 R8 2.05738 -0.00144 0.00000 -0.00045 -0.00045 2.05693 R9 2.85564 0.02143 0.00000 0.00077 0.00037 2.85601 R10 4.08437 0.14754 0.00000 0.18952 0.18973 4.27410 R11 2.05496 -0.00058 0.00000 0.00007 0.00007 2.05503 R12 2.03487 0.15606 0.00000 -0.00553 -0.00585 2.02902 R13 2.07956 0.00284 0.00000 0.00070 0.00070 2.08026 R14 2.95056 -0.01442 0.00000 0.00801 0.00788 2.95844 R15 2.93795 0.20723 0.00000 -0.05394 -0.05408 2.88386 R16 2.07382 -0.07975 0.00000 -0.00605 -0.00605 2.06778 R17 2.07955 0.00366 0.00000 0.00074 0.00074 2.08029 R18 2.81847 -0.01311 0.00000 -0.00139 -0.00102 2.81745 R19 2.61253 0.09728 0.00000 -0.00794 -0.00803 2.60450 R20 2.26201 0.06570 0.00000 -0.00429 -0.00429 2.25772 R21 2.51090 0.05667 0.00000 -0.02813 -0.02745 2.48346 R22 2.04294 -0.00736 0.00000 -0.00165 -0.00165 2.04130 R23 2.79298 -0.03120 0.00000 -0.00801 -0.00767 2.78531 R24 2.04201 -0.00741 0.00000 -0.00178 -0.00178 2.04023 R25 2.62003 0.04172 0.00000 -0.00756 -0.00759 2.61244 R26 2.24374 0.08323 0.00000 -0.00154 -0.00154 2.24220 A1 2.12588 -0.01288 0.00000 0.00514 0.00489 2.13077 A2 2.09628 0.00688 0.00000 -0.00065 -0.00053 2.09575 A3 2.06102 0.00602 0.00000 -0.00449 -0.00436 2.05666 A4 2.10371 -0.00841 0.00000 0.00117 0.00079 2.10450 A5 2.14531 0.02642 0.00000 -0.00463 -0.00518 2.14013 A6 1.23368 0.00813 0.00000 -0.02888 -0.02881 1.20487 A7 2.03382 -0.01685 0.00000 0.00229 0.00222 2.03604 A8 1.92370 -0.01500 0.00000 -0.00578 -0.00567 1.91803 A9 1.55489 0.05239 0.00000 -0.00590 -0.00624 1.54866 A10 2.09889 -0.01831 0.00000 0.00252 0.00206 2.10095 A11 2.15065 0.00634 0.00000 -0.00806 -0.00873 2.14193 A12 1.24257 0.01706 0.00000 -0.02315 -0.02325 1.21932 A13 2.03332 0.01273 0.00000 0.00427 0.00415 2.03746 A14 1.95890 -0.04549 0.00000 -0.01696 -0.01670 1.94221 A15 1.51654 0.04877 0.00000 -0.00699 -0.00739 1.50915 A16 2.11284 -0.00220 0.00000 0.00133 0.00093 2.11377 A17 2.06278 0.00058 0.00000 -0.00331 -0.00311 2.05968 A18 2.10756 0.00164 0.00000 0.00197 0.00217 2.10973 A19 1.87054 -0.04725 0.00000 -0.00110 -0.00113 1.86941 A20 1.89076 0.01314 0.00000 -0.00075 -0.00053 1.89024 A21 2.02329 -0.00188 0.00000 0.00767 0.00747 2.03076 A22 1.85944 0.03075 0.00000 0.00255 0.00256 1.86200 A23 1.91366 0.04055 0.00000 -0.00276 -0.00272 1.91094 A24 1.89931 -0.03206 0.00000 -0.00578 -0.00582 1.89349 A25 1.79976 0.12502 0.00000 0.00102 0.00069 1.80044 A26 2.00756 -0.01383 0.00000 -0.00426 -0.00463 2.00293 A27 1.87015 0.00226 0.00000 0.00431 0.00435 1.87449 A28 1.89113 0.02557 0.00000 -0.00131 -0.00115 1.88998 A29 1.95221 0.00125 0.00000 -0.00647 -0.00636 1.94584 A30 1.91805 0.01613 0.00000 -0.00105 -0.00094 1.91711 A31 1.81365 -0.03290 0.00000 0.01044 0.01038 1.82404 A32 1.88864 0.02505 0.00000 0.00150 0.00182 1.89046 A33 2.24933 -0.03092 0.00000 0.00256 0.00239 2.25171 A34 2.14508 0.00596 0.00000 -0.00392 -0.00410 2.14098 A35 1.25547 0.13074 0.00000 -0.03955 -0.03963 1.21584 A36 1.96150 -0.04998 0.00000 -0.00570 -0.00546 1.95604 A37 1.47211 -0.00203 0.00000 -0.01518 -0.01523 1.45688 A38 1.86767 -0.02146 0.00000 0.00042 0.00032 1.86800 A39 2.13322 0.01763 0.00000 -0.00880 -0.01004 2.12318 A40 2.28224 0.00454 0.00000 0.00777 0.00716 2.28940 A41 1.91957 -0.01668 0.00000 -0.01970 -0.01939 1.90018 A42 1.30504 0.05099 0.00000 -0.03684 -0.03689 1.26814 A43 1.42248 -0.01292 0.00000 -0.00945 -0.00961 1.41287 A44 1.90002 0.01916 0.00000 0.00206 0.00159 1.90161 A45 2.26759 0.00557 0.00000 0.00445 0.00367 2.27126 A46 2.11335 -0.02299 0.00000 -0.01102 -0.01203 2.10132 A47 1.87894 0.02473 0.00000 0.00359 0.00415 1.88308 A48 2.25090 -0.03559 0.00000 -0.00150 -0.00178 2.24912 A49 2.15082 0.01183 0.00000 -0.00228 -0.00254 2.14828 A50 2.25516 -0.08143 0.00000 0.02622 0.02671 2.28188 A51 0.90586 0.08140 0.00000 0.02218 0.02256 0.92842 A52 1.88855 -0.04951 0.00000 -0.00774 -0.00807 1.88048 D1 -3.14060 0.01393 0.00000 0.00335 0.00339 -3.13721 D2 0.03030 -0.03500 0.00000 0.05277 0.05285 0.08314 D3 1.35154 0.02549 0.00000 0.02565 0.02547 1.37702 D4 0.00371 0.00702 0.00000 0.00229 0.00239 0.00610 D5 -3.10858 -0.04192 0.00000 0.05171 0.05184 -3.05673 D6 -1.78733 0.01857 0.00000 0.02458 0.02447 -1.76286 D7 0.00407 -0.01765 0.00000 0.00013 0.00023 0.00430 D8 3.14153 -0.01209 0.00000 -0.00036 -0.00022 3.14131 D9 -3.14019 -0.01087 0.00000 0.00117 0.00122 -3.13897 D10 -0.00273 -0.00531 0.00000 0.00068 0.00077 -0.00196 D11 -0.03190 0.06415 0.00000 -0.04591 -0.04588 -0.07778 D12 2.15027 0.05782 0.00000 -0.05399 -0.05405 2.09622 D13 -2.18575 0.03288 0.00000 -0.04052 -0.04052 -2.22627 D14 3.13791 0.01694 0.00000 0.00167 0.00177 3.13968 D15 -0.96311 0.01062 0.00000 -0.00641 -0.00640 -0.96951 D16 0.98405 -0.01432 0.00000 0.00706 0.00713 0.99118 D17 -1.18640 0.02471 0.00000 -0.00759 -0.00757 -1.19398 D18 0.99576 0.01839 0.00000 -0.01567 -0.01574 0.98002 D19 2.94293 -0.00655 0.00000 -0.00220 -0.00221 2.94072 D20 -2.90489 -0.02358 0.00000 0.00761 0.00754 -2.89734 D21 -1.13434 0.01137 0.00000 -0.00452 -0.00439 -1.13873 D22 1.16907 0.00359 0.00000 -0.00432 -0.00463 1.16445 D23 1.34677 -0.01951 0.00000 0.01198 0.01190 1.35867 D24 3.11732 0.01544 0.00000 -0.00014 -0.00003 3.11728 D25 -0.86246 0.00766 0.00000 0.00005 -0.00027 -0.86272 D26 -0.71354 -0.02006 0.00000 0.01295 0.01300 -0.70053 D27 1.05701 0.01490 0.00000 0.00083 0.00107 1.05808 D28 -2.92276 0.00711 0.00000 0.00102 0.00083 -2.92193 D29 3.13543 0.00252 0.00000 -0.00177 -0.00173 3.13370 D30 -0.00192 -0.00319 0.00000 -0.00125 -0.00125 -0.00317 D31 -0.03464 0.03561 0.00000 -0.05701 -0.05695 -0.09159 D32 3.11119 0.02991 0.00000 -0.05649 -0.05648 3.05472 D33 -1.30962 -0.03861 0.00000 -0.03401 -0.03377 -1.34339 D34 1.83622 -0.04431 0.00000 -0.03349 -0.03329 1.80292 D35 -2.11353 -0.01711 0.00000 0.05706 0.05713 -2.05640 D36 2.16952 -0.03541 0.00000 0.05503 0.05498 2.22450 D37 0.02948 -0.00225 0.00000 0.05782 0.05780 0.08728 D38 1.00058 0.01437 0.00000 0.00374 0.00376 1.00434 D39 -0.99955 -0.00394 0.00000 0.00170 0.00161 -0.99794 D40 -3.13960 0.02923 0.00000 0.00450 0.00443 -3.13517 D41 -0.97782 0.03836 0.00000 0.02584 0.02582 -0.95200 D42 -2.97795 0.02006 0.00000 0.02381 0.02367 -2.95428 D43 1.16518 0.05322 0.00000 0.02660 0.02649 1.19168 D44 1.05815 0.00627 0.00000 -0.00248 -0.00281 1.05534 D45 2.88943 0.04553 0.00000 -0.00781 -0.00765 2.88178 D46 -1.20211 0.00658 0.00000 -0.00186 -0.00179 -1.20390 D47 3.07992 -0.00064 0.00000 -0.00335 -0.00355 3.07637 D48 -1.37198 0.03862 0.00000 -0.00868 -0.00840 -1.38037 D49 0.81966 -0.00033 0.00000 -0.00273 -0.00253 0.81713 D50 -1.15384 0.02746 0.00000 -0.00428 -0.00451 -1.15835 D51 0.67745 0.06673 0.00000 -0.00961 -0.00935 0.66809 D52 2.86909 0.02777 0.00000 -0.00367 -0.00349 2.86559 D53 1.90099 -0.09168 0.00000 0.01203 0.01133 1.91232 D54 -2.36115 -0.08423 0.00000 0.01188 0.01143 -2.34972 D55 -0.30858 -0.08384 0.00000 0.00503 0.00456 -0.30402 D56 0.00299 -0.04467 0.00000 -0.00706 -0.00708 -0.00409 D57 -2.13571 -0.03803 0.00000 -0.00434 -0.00426 -2.13997 D58 2.14247 -0.00826 0.00000 -0.01272 -0.01268 2.12979 D59 2.12314 -0.07653 0.00000 -0.00521 -0.00537 2.11777 D60 -0.01556 -0.06989 0.00000 -0.00248 -0.00255 -0.01811 D61 -2.02056 -0.04013 0.00000 -0.01086 -0.01097 -2.03153 D62 -2.13254 -0.03529 0.00000 -0.00695 -0.00707 -2.13961 D63 2.01194 -0.02865 0.00000 -0.00423 -0.00425 2.00769 D64 0.00694 0.00111 0.00000 -0.01260 -0.01267 -0.00573 D65 -0.40966 0.08918 0.00000 -0.04320 -0.04358 -0.45325 D66 -1.85279 0.01890 0.00000 -0.02804 -0.02859 -1.88138 D67 1.86581 -0.07943 0.00000 -0.01945 -0.01903 1.84678 D68 -0.02980 -0.05881 0.00000 -0.00481 -0.00481 -0.03460 D69 3.10228 0.01001 0.00000 -0.06524 -0.06466 3.03763 D70 -1.29332 -0.07325 0.00000 -0.00996 -0.00974 -1.30306 D71 3.09427 -0.05263 0.00000 0.00468 0.00448 3.09874 D72 -0.05684 0.01620 0.00000 -0.05575 -0.05537 -0.11221 D73 -0.92252 -0.03173 0.00000 -0.01434 -0.01434 -0.93686 D74 0.04184 0.04981 0.00000 0.00425 0.00423 0.04607 D75 2.23533 -0.03700 0.00000 -0.02321 -0.02298 2.21235 D76 -3.08350 0.04454 0.00000 -0.00462 -0.00441 -3.08792 D77 0.06088 -0.02607 0.00000 0.00231 0.00231 0.06319 D78 -1.33799 -0.08343 0.00000 0.04783 0.04773 -1.29025 D79 1.73111 -0.05601 0.00000 -0.02599 -0.02625 1.70486 D80 1.40499 0.09969 0.00000 -0.04243 -0.04236 1.36263 D81 0.00613 0.04234 0.00000 0.00309 0.00306 0.00919 D82 3.07523 0.06975 0.00000 -0.07074 -0.07093 3.00430 D83 -1.72597 0.02274 0.00000 0.02519 0.02547 -1.70050 D84 -3.12484 -0.03461 0.00000 0.07071 0.07089 -3.05395 D85 -0.05574 -0.00720 0.00000 -0.00311 -0.00309 -0.05883 D86 -1.83663 -0.00497 0.00000 0.03124 0.03095 -1.80569 D87 1.22949 0.01062 0.00000 0.02834 0.02827 1.25776 D88 0.01930 -0.01229 0.00000 -0.00044 -0.00041 0.01888 D89 3.08541 0.00330 0.00000 -0.00333 -0.00309 3.08233 D90 -3.05738 -0.03803 0.00000 0.06496 0.06441 -2.99297 D91 0.00873 -0.02244 0.00000 0.06207 0.06174 0.07047 D92 2.16114 -0.10567 0.00000 0.03315 0.03337 2.19452 D93 -0.03798 -0.02422 0.00000 -0.00247 -0.00249 -0.04047 D94 -0.91030 -0.11759 0.00000 0.03582 0.03584 -0.87446 D95 -3.10943 -0.03614 0.00000 0.00020 -0.00002 -3.10944 Item Value Threshold Converged? Maximum Force 0.273790 0.000450 NO RMS Force 0.051011 0.000300 NO Maximum Displacement 0.123230 0.001800 NO RMS Displacement 0.024701 0.001200 NO Predicted change in Energy=-1.736580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502995 3.722524 -0.951189 2 6 0 -0.360238 3.868597 -1.617403 3 6 0 -0.425602 3.561485 1.238732 4 6 0 -1.540519 3.561453 0.520850 5 1 0 -2.449753 3.717117 -1.487157 6 1 0 -0.361458 3.989191 -2.698771 7 1 0 -0.467585 3.449576 2.320629 8 1 0 -2.511255 3.447259 0.997542 9 6 0 0.949218 3.606972 0.612681 10 1 0 1.452862 2.700251 0.890260 11 1 0 1.511298 4.434238 1.072586 12 6 0 0.999258 3.777074 -0.942787 13 1 0 1.545979 2.957130 -1.418291 14 1 0 1.574796 4.679055 -1.201712 15 6 0 0.708383 1.972440 -1.536662 16 6 0 -0.703226 1.769697 -1.101772 17 6 0 -0.680928 1.570221 0.196999 18 6 0 0.713528 1.643600 0.668756 19 8 0 1.516576 1.922749 -0.421356 20 1 0 -1.528169 1.862733 -1.792902 21 1 0 -1.493678 1.497452 0.903947 22 8 0 1.138814 2.144195 -2.637853 23 8 0 1.129159 1.570675 1.777705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330816 0.000000 3 C 2.445908 2.873342 0.000000 4 C 1.481301 2.461610 1.326044 0.000000 5 H 1.087953 2.099044 3.398806 2.209758 0.000000 6 H 2.104343 1.088072 3.961183 3.455301 2.429611 7 H 3.442582 3.961717 1.088480 2.098311 4.301140 8 H 2.211314 3.412087 2.102658 1.087476 2.500067 9 C 2.910737 2.599307 1.511337 2.491845 3.996806 10 H 3.629473 3.307679 2.095659 3.136632 4.681510 11 H 3.699752 3.325453 2.130935 3.221762 4.770375 12 C 2.502862 1.520432 2.614523 2.939250 3.492222 13 H 3.178090 2.122282 3.363354 3.694854 4.067948 14 H 3.232725 2.138690 3.347584 3.731144 4.147746 15 C 2.880237 2.178045 3.393199 3.437423 3.608348 16 C 2.115618 2.188354 2.960665 2.558193 2.644111 17 C 2.574206 2.945747 2.261754 2.192893 3.251812 18 C 3.443708 3.366022 2.302341 2.963235 4.353594 19 O 3.554958 2.956228 3.035359 3.594292 4.481903 20 H 2.041552 2.327735 3.645849 2.870409 2.093212 21 H 2.896992 3.642008 2.347999 2.099776 3.399761 22 O 3.509290 2.502406 4.414071 4.377768 4.083626 23 O 4.359536 4.361824 2.582847 3.559503 5.298599 6 7 8 9 10 6 H 0.000000 7 H 5.049438 0.000000 8 H 4.310226 2.434575 0.000000 9 C 3.581853 2.224678 3.485470 0.000000 10 H 4.223064 2.509096 4.035314 1.073709 0.000000 11 H 4.234196 2.538336 4.142546 1.100825 1.744525 12 C 2.231596 3.592878 4.024594 1.565541 2.173791 13 H 2.518549 4.275099 4.747381 2.214332 2.324665 14 H 2.542867 4.253214 4.801026 2.198347 2.882166 15 C 2.561706 4.294593 4.354693 2.710973 2.640816 16 C 2.755606 3.819731 3.238873 3.007573 3.079422 17 C 3.786682 2.843817 2.741211 2.641689 2.512099 18 C 4.242361 2.717583 3.709516 1.978262 1.308507 19 O 3.603306 3.713028 4.534405 2.056146 1.526075 20 H 2.589138 4.534760 3.356152 3.868674 4.097236 21 H 4.524408 2.621191 2.201357 3.240779 3.182611 22 O 2.378768 5.373183 5.313857 3.569543 3.585444 23 O 5.301886 2.524802 4.169273 2.352906 1.472509 11 12 13 14 15 11 H 0.000000 12 C 2.180775 0.000000 13 H 2.896122 1.094220 0.000000 14 H 2.288319 1.100843 1.735731 0.000000 15 C 3.676044 1.921978 1.298149 2.861577 0.000000 16 C 4.090443 2.636909 2.563026 3.696448 1.490931 17 C 3.711482 2.998723 3.080875 4.087729 2.257775 18 C 2.930388 2.688945 2.602711 3.668026 2.229806 19 O 2.922237 1.994500 1.436903 2.865235 1.378243 20 H 4.905305 3.282572 3.284573 4.231969 2.253854 21 H 4.205120 3.849914 4.094260 4.896114 3.321335 22 O 4.376118 2.357758 1.521176 2.945861 1.194735 23 O 2.973754 3.505160 3.508617 4.328688 3.365041 16 17 18 19 20 16 C 0.000000 17 C 1.314189 0.000000 18 C 2.271093 1.473923 0.000000 19 O 2.326781 2.309905 1.382445 0.000000 20 H 1.080207 2.182449 3.336613 3.339942 0.000000 21 H 2.172980 1.079645 2.224507 3.316464 2.721693 22 O 2.427531 3.417206 3.371221 2.259337 2.811754 23 O 3.418864 2.403133 1.186522 2.260512 4.460485 21 22 23 21 H 0.000000 22 O 4.460117 0.000000 23 O 2.765518 4.452660 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693288 1.950976 -0.096740 2 6 0 1.401102 1.042606 0.570294 3 6 0 -1.472222 1.033249 0.574684 4 6 0 -0.788008 1.947891 -0.098870 5 1 0 1.200537 2.727366 -0.665562 6 1 0 2.488754 1.070357 0.558296 7 1 0 -2.560613 1.046599 0.570797 8 1 0 -1.299523 2.721695 -0.666482 9 6 0 -0.808925 -0.123330 1.286373 10 1 0 -1.168067 -1.024830 0.826844 11 1 0 -1.163235 -0.136978 2.328531 12 6 0 0.756587 -0.128882 1.294124 13 1 0 1.156359 -1.046586 0.852176 14 1 0 1.125081 -0.139035 2.331411 15 6 0 1.147190 -0.873168 -0.434305 16 6 0 0.656199 0.223301 -1.317231 17 6 0 -0.655385 0.143082 -1.337360 18 6 0 -1.079796 -0.976497 -0.477787 19 8 0 0.054584 -1.541959 0.074109 20 1 0 1.331357 0.944385 -1.754321 21 1 0 -1.387204 0.814028 -1.761512 22 8 0 2.271348 -1.182540 -0.173636 23 8 0 -2.178885 -1.327047 -0.200382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3853395 1.2107990 0.9191588 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 904.0197449439 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.41D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.006441 -0.003016 0.010574 Ang= 1.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.181137561 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.10178494D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641669. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D+02 7.14D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.14D+01 8.10D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.72D-01 1.17D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-03 8.71D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.54D-06 2.91D-04. 68 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.60D-09 8.30D-06. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.45D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 422 with 72 vectors. Isotropic polarizability for W= 0.000000 99.51 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. Calling FoFJK, ICntrl= 100127 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 -0.037121539 0.055323785 0.039709982 2 6 0.014202614 0.047447381 0.001892372 3 6 0.014284692 0.036486034 0.010300810 4 6 -0.034260015 0.060598638 -0.027147334 5 1 -0.000216092 0.002306817 0.001222954 6 1 0.000902445 -0.001547129 0.001816951 7 1 0.001763086 -0.001630901 -0.001306892 8 1 -0.000207668 0.001565801 -0.000811367 9 6 -0.013948937 0.135029402 -0.004639692 10 1 0.046462660 0.123284614 0.028684674 11 1 -0.001326604 0.001890475 0.004697559 12 6 -0.021075847 0.139672928 0.023743703 13 1 0.047109266 0.137949052 0.003664182 14 1 -0.002734591 0.005133209 -0.003716891 15 6 -0.062992162 -0.102581113 -0.022623696 16 6 0.018685459 -0.050316648 -0.053305439 17 6 0.013525838 -0.063409618 0.042934829 18 6 -0.066059388 -0.104704410 -0.029429420 19 8 0.040982190 -0.232687523 -0.005686516 20 1 0.007150531 -0.025945290 -0.001694419 21 1 0.005477651 -0.022243898 -0.005005646 22 8 0.011633456 -0.059709342 -0.076245878 23 8 0.017762953 -0.081912264 0.072945173 ------------------------------------------------------------------- Cartesian Forces: Max 0.232687523 RMS 0.055971272 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.264801459 RMS 0.051142618 Search for a saddle point. Step number 3 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 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.04249 -0.03124 -0.00960 -0.00457 0.00418 Eigenvalues --- 0.00675 0.00888 0.01316 0.01540 0.01647 Eigenvalues --- 0.01669 0.01921 0.02129 0.02445 0.02714 Eigenvalues --- 0.02930 0.03049 0.03493 0.03759 0.04409 Eigenvalues --- 0.04949 0.05243 0.05558 0.05874 0.06335 Eigenvalues --- 0.07781 0.08358 0.09430 0.10711 0.11980 Eigenvalues --- 0.12392 0.12746 0.13974 0.14384 0.16089 Eigenvalues --- 0.16846 0.19992 0.20459 0.21456 0.21775 Eigenvalues --- 0.23609 0.24163 0.25092 0.26741 0.28970 Eigenvalues --- 0.31058 0.31502 0.32067 0.32895 0.35551 Eigenvalues --- 0.35716 0.35810 0.35830 0.36948 0.37314 Eigenvalues --- 0.37380 0.47739 0.51977 0.55728 0.58512 Eigenvalues --- 0.82974 1.02160 1.128741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A29 A27 D60 D18 D63 1 0.41056 -0.33502 0.26174 0.25431 0.21166 D57 D12 D15 R6 D19 1 0.18719 0.18415 0.17924 0.16538 0.16323 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03582 -0.03582 0.02205 0.02930 2 R2 -0.05637 0.05637 0.01718 -0.03124 3 R3 -0.00032 0.00032 0.00930 -0.00960 4 R4 0.00113 -0.00113 0.00999 -0.00457 5 R5 0.01293 -0.01293 -0.00755 0.00418 6 R6 -0.50501 0.50501 0.01821 0.00675 7 R7 0.03578 -0.03578 -0.00443 0.00888 8 R8 0.00107 -0.00107 0.00409 0.01316 9 R9 0.00513 -0.00513 0.00307 0.01540 10 R10 -0.46427 0.46427 -0.00288 0.01647 11 R11 -0.00024 0.00024 -0.00086 0.01669 12 R12 0.00803 -0.00803 0.00351 0.01921 13 R13 -0.00160 0.00160 0.00178 0.02129 14 R14 -0.01570 0.01570 0.00433 0.02445 15 R15 0.14262 -0.14262 0.01171 0.02714 16 R16 -0.00003 0.00003 0.00240 -0.04249 17 R17 -0.00161 0.00161 0.00614 0.03049 18 R18 -0.01124 0.01124 -0.00786 0.03493 19 R19 0.00904 -0.00904 0.00342 0.03759 20 R20 0.00044 -0.00044 0.00074 0.04409 21 R21 0.07178 -0.07178 0.01138 0.04949 22 R22 0.00345 -0.00345 -0.00036 0.05243 23 R23 0.00645 -0.00645 0.00577 0.05558 24 R24 0.00354 -0.00354 0.01452 0.05874 25 R25 0.02074 -0.02074 0.00307 0.06335 26 R26 0.00173 -0.00173 -0.00801 0.07781 27 A1 -0.00560 0.00560 0.03961 0.08358 28 A2 -0.00291 0.00291 0.01963 0.09430 29 A3 0.00850 -0.00850 0.00131 0.10711 30 A4 -0.00377 0.00377 -0.01571 0.11980 31 A5 0.02077 -0.02077 -0.00538 0.12392 32 A6 0.06812 -0.06812 -0.00778 0.12746 33 A7 -0.00802 0.00802 0.00225 0.13974 34 A8 0.00925 -0.00925 0.00464 0.14384 35 A9 0.03886 -0.03886 -0.05134 0.16089 36 A10 -0.00275 0.00275 -0.01156 0.16846 37 A11 0.02422 -0.02422 -0.00659 0.19992 38 A12 0.05592 -0.05592 0.00772 0.20459 39 A13 -0.01173 0.01173 -0.03815 0.21456 40 A14 0.03756 -0.03756 -0.03806 0.21775 41 A15 0.02876 -0.02876 -0.00630 0.23609 42 A16 -0.00528 0.00528 -0.01787 0.24163 43 A17 0.00882 -0.00882 -0.00889 0.25092 44 A18 -0.00353 0.00353 -0.03182 0.26741 45 A19 -0.00721 0.00721 -0.03879 0.28970 46 A20 -0.00467 0.00467 -0.00252 0.31058 47 A21 -0.00700 0.00700 -0.03592 0.31502 48 A22 0.00085 -0.00085 -0.01040 0.32067 49 A23 0.00757 -0.00757 0.02290 0.32895 50 A24 0.01074 -0.01074 0.00276 0.35551 51 A25 -0.00339 0.00339 0.00629 0.35716 52 A26 -0.00622 0.00622 -0.01865 0.35810 53 A27 0.00345 -0.00345 -0.01138 0.35830 54 A28 -0.00145 0.00145 0.01710 0.36948 55 A29 -0.00662 0.00662 0.01717 0.37314 56 A30 0.00613 -0.00613 -0.04385 0.37380 57 A31 0.00585 -0.00585 -0.02310 0.47739 58 A32 -0.00568 0.00568 0.00805 0.51977 59 A33 0.00392 -0.00392 0.00360 0.55728 60 A34 0.00179 -0.00179 0.01558 0.58512 61 A35 0.09514 -0.09514 -0.18385 0.82974 62 A36 0.01348 -0.01348 0.01779 1.02160 63 A37 0.03632 -0.03632 0.24567 1.12874 64 A38 0.00024 -0.00024 0.000001000.00000 65 A39 0.02813 -0.02813 0.000001000.00000 66 A40 -0.01765 0.01765 0.000001000.00000 67 A41 0.04369 -0.04369 0.000001000.00000 68 A42 0.08794 -0.08794 0.000001000.00000 69 A43 0.02119 -0.02119 0.000001000.00000 70 A44 -0.00373 0.00373 0.000001000.00000 71 A45 -0.00832 0.00832 0.000001000.00000 72 A46 0.03280 -0.03280 0.000001000.00000 73 A47 -0.01504 0.01504 0.000001000.00000 74 A48 0.00898 -0.00898 0.000001000.00000 75 A49 0.00617 -0.00617 0.000001000.00000 76 A50 -0.05475 0.05475 0.000001000.00000 77 A51 -0.04692 0.04692 0.000001000.00000 78 A52 0.02406 -0.02406 0.000001000.00000 79 D1 -0.01021 0.01021 0.000001000.00000 80 D2 -0.15014 0.15014 0.000001000.00000 81 D3 -0.05808 0.05808 0.000001000.00000 82 D4 -0.00543 0.00543 0.000001000.00000 83 D5 -0.14536 0.14536 0.000001000.00000 84 D6 -0.05330 0.05330 0.000001000.00000 85 D7 0.00056 -0.00056 0.000001000.00000 86 D8 0.00408 -0.00408 0.000001000.00000 87 D9 -0.00413 0.00413 0.000001000.00000 88 D10 -0.00061 0.00061 0.000001000.00000 89 D11 0.13967 -0.13967 0.000001000.00000 90 D12 0.12938 -0.12938 0.000001000.00000 91 D13 0.13713 -0.13713 0.000001000.00000 92 D14 0.00477 -0.00477 0.000001000.00000 93 D15 -0.00552 0.00552 0.000001000.00000 94 D16 0.00223 -0.00223 0.000001000.00000 95 D17 0.03449 -0.03449 0.000001000.00000 96 D18 0.02420 -0.02420 0.000001000.00000 97 D19 0.03195 -0.03195 0.000001000.00000 98 D20 -0.01651 0.01651 0.000001000.00000 99 D21 0.01228 -0.01228 0.000001000.00000 100 D22 0.01178 -0.01178 0.000001000.00000 101 D23 -0.02475 0.02475 0.000001000.00000 102 D24 0.00404 -0.00404 0.000001000.00000 103 D25 0.00354 -0.00354 0.000001000.00000 104 D26 -0.03313 0.03313 0.000001000.00000 105 D27 -0.00434 0.00434 0.000001000.00000 106 D28 -0.00484 0.00484 0.000001000.00000 107 D29 0.00700 -0.00700 0.000001000.00000 108 D30 0.00335 -0.00335 0.000001000.00000 109 D31 0.14928 -0.14928 0.000001000.00000 110 D32 0.14563 -0.14563 0.000001000.00000 111 D33 0.08088 -0.08088 0.000001000.00000 112 D34 0.07723 -0.07723 0.000001000.00000 113 D35 -0.14232 0.14232 0.000001000.00000 114 D36 -0.13737 0.13737 0.000001000.00000 115 D37 -0.14289 0.14289 0.000001000.00000 116 D38 -0.00456 0.00456 0.000001000.00000 117 D39 0.00039 -0.00039 0.000001000.00000 118 D40 -0.00513 0.00513 0.000001000.00000 119 D41 -0.06024 0.06024 0.000001000.00000 120 D42 -0.05529 0.05529 0.000001000.00000 121 D43 -0.06081 0.06081 0.000001000.00000 122 D44 0.00804 -0.00804 0.000001000.00000 123 D45 0.01770 -0.01770 0.000001000.00000 124 D46 0.00698 -0.00698 0.000001000.00000 125 D47 0.01109 -0.01109 0.000001000.00000 126 D48 0.02074 -0.02074 0.000001000.00000 127 D49 0.01002 -0.01002 0.000001000.00000 128 D50 0.01506 -0.01506 0.000001000.00000 129 D51 0.02472 -0.02472 0.000001000.00000 130 D52 0.01399 -0.01399 0.000001000.00000 131 D53 -0.03860 0.03860 0.000001000.00000 132 D54 -0.04704 0.04704 0.000001000.00000 133 D55 -0.02995 0.02995 0.000001000.00000 134 D56 0.00162 -0.00162 0.000001000.00000 135 D57 0.00699 -0.00699 0.000001000.00000 136 D58 -0.00002 0.00002 0.000001000.00000 137 D59 -0.00694 0.00694 0.000001000.00000 138 D60 -0.00158 0.00158 0.000001000.00000 139 D61 -0.00858 0.00858 0.000001000.00000 140 D62 0.00419 -0.00419 0.000001000.00000 141 D63 0.00956 -0.00956 0.000001000.00000 142 D64 0.00255 -0.00255 0.000001000.00000 143 D65 0.10530 -0.10530 0.000001000.00000 144 D66 0.06485 -0.06485 0.000001000.00000 145 D67 0.03414 -0.03414 0.000001000.00000 146 D68 0.00029 -0.00029 0.000001000.00000 147 D69 0.14188 -0.14188 0.000001000.00000 148 D70 0.03830 -0.03830 0.000001000.00000 149 D71 0.00445 -0.00445 0.000001000.00000 150 D72 0.14604 -0.14604 0.000001000.00000 151 D73 0.03558 -0.03558 0.000001000.00000 152 D74 0.00318 -0.00318 0.000001000.00000 153 D75 0.03173 -0.03173 0.000001000.00000 154 D76 -0.00068 0.00068 0.000001000.00000 155 D77 -0.00288 0.00288 0.000001000.00000 156 D78 -0.10998 0.10998 0.000001000.00000 157 D79 0.06075 -0.06075 0.000001000.00000 158 D80 0.10446 -0.10446 0.000001000.00000 159 D81 -0.00264 0.00264 0.000001000.00000 160 D82 0.16809 -0.16809 0.000001000.00000 161 D83 -0.05836 0.05836 0.000001000.00000 162 D84 -0.16546 0.16546 0.000001000.00000 163 D85 0.00528 -0.00528 0.000001000.00000 164 D86 -0.06808 0.06808 0.000001000.00000 165 D87 -0.06643 0.06643 0.000001000.00000 166 D88 0.00418 -0.00418 0.000001000.00000 167 D89 0.00582 -0.00582 0.000001000.00000 168 D90 -0.14338 0.14338 0.000001000.00000 169 D91 -0.14173 0.14173 0.000001000.00000 170 D92 -0.08193 0.08193 0.000001000.00000 171 D93 -0.00444 0.00444 0.000001000.00000 172 D94 -0.08370 0.08370 0.000001000.00000 173 D95 -0.00620 0.00620 0.000001000.00000 RFO step: Lambda0=4.111865199D-02 Lambda=-1.40083559D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.222 Iteration 1 RMS(Cart)= 0.02918185 RMS(Int)= 0.00100821 Iteration 2 RMS(Cart)= 0.00099053 RMS(Int)= 0.00046520 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00046520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51488 0.02096 0.00000 0.02038 0.02023 2.53511 R2 2.79925 -0.03733 0.00000 -0.03736 -0.03756 2.76169 R3 2.05593 -0.00042 0.00000 0.00027 0.00027 2.05620 R4 2.05616 -0.00198 0.00000 0.00045 0.00045 2.05661 R5 2.87320 0.00367 0.00000 0.04081 0.04118 2.91437 R6 4.13539 0.26480 0.00000 -0.16339 -0.16322 3.97217 R7 2.50586 0.03036 0.00000 0.01701 0.01694 2.52280 R8 2.05693 -0.00120 0.00000 0.00048 0.00048 2.05741 R9 2.85601 0.02042 0.00000 0.00999 0.01046 2.86647 R10 4.27410 0.13516 0.00000 -0.14822 -0.14813 4.12596 R11 2.05503 -0.00033 0.00000 -0.00031 -0.00031 2.05472 R12 2.02902 0.16078 0.00000 0.00001 -0.00028 2.02874 R13 2.08026 0.00271 0.00000 -0.00051 -0.00051 2.07975 R14 2.95844 -0.01064 0.00000 0.00335 0.00410 2.96254 R15 2.88386 0.21460 0.00000 0.12424 0.12375 3.00762 R16 2.06778 -0.08143 0.00000 -0.01902 -0.01902 2.04875 R17 2.08029 0.00365 0.00000 -0.00037 -0.00037 2.07992 R18 2.81745 -0.02247 0.00000 -0.02539 -0.02509 2.79236 R19 2.60450 0.09952 0.00000 -0.01777 -0.01832 2.58618 R20 2.25772 0.06588 0.00000 -0.01473 -0.01473 2.24299 R21 2.48346 0.06284 0.00000 0.03811 0.03828 2.52174 R22 2.04130 -0.00662 0.00000 0.00137 0.00137 2.04266 R23 2.78531 -0.02899 0.00000 -0.01493 -0.01512 2.77019 R24 2.04023 -0.00590 0.00000 0.00071 0.00071 2.04095 R25 2.61244 0.04849 0.00000 0.01891 0.01824 2.63068 R26 2.24220 0.07944 0.00000 -0.00147 -0.00147 2.24073 A1 2.13077 -0.01387 0.00000 0.00490 0.00426 2.13503 A2 2.09575 0.00786 0.00000 -0.00643 -0.00611 2.08964 A3 2.05666 0.00603 0.00000 0.00153 0.00184 2.05851 A4 2.10450 -0.00827 0.00000 -0.00694 -0.00746 2.09704 A5 2.14013 0.02938 0.00000 0.02200 0.01967 2.15981 A6 1.20487 -0.00038 0.00000 0.02463 0.02401 1.22888 A7 2.03604 -0.01808 0.00000 -0.00930 -0.00975 2.02629 A8 1.91803 -0.01210 0.00000 -0.00364 -0.00412 1.91392 A9 1.54866 0.05770 0.00000 0.05507 0.05552 1.60418 A10 2.10095 -0.01822 0.00000 0.00024 -0.00026 2.10069 A11 2.14193 0.00800 0.00000 0.01503 0.01342 2.15535 A12 1.21932 0.00883 0.00000 0.02449 0.02407 1.24339 A13 2.03746 0.01231 0.00000 -0.01018 -0.01035 2.02711 A14 1.94221 -0.04372 0.00000 0.00633 0.00622 1.94842 A15 1.50915 0.05396 0.00000 0.03275 0.03281 1.54196 A16 2.11377 -0.00191 0.00000 -0.00956 -0.01012 2.10365 A17 2.05968 -0.00003 0.00000 0.00729 0.00757 2.06724 A18 2.10973 0.00195 0.00000 0.00229 0.00256 2.11229 A19 1.86941 -0.04878 0.00000 -0.02024 -0.01974 1.84966 A20 1.89024 0.01335 0.00000 -0.00858 -0.00845 1.88178 A21 2.03076 -0.00329 0.00000 0.01285 0.01222 2.04298 A22 1.86200 0.03192 0.00000 0.00909 0.00871 1.87071 A23 1.91094 0.04163 0.00000 0.00832 0.00859 1.91953 A24 1.89349 -0.03113 0.00000 -0.00161 -0.00153 1.89196 A25 1.80044 0.12781 0.00000 -0.00022 -0.00058 1.79986 A26 2.00293 -0.01380 0.00000 -0.03313 -0.03374 1.96918 A27 1.87449 -0.00026 0.00000 0.01895 0.01806 1.89255 A28 1.88998 0.02638 0.00000 -0.00046 -0.00052 1.88946 A29 1.94584 0.00270 0.00000 -0.02986 -0.02940 1.91645 A30 1.91711 0.01654 0.00000 0.00927 0.00893 1.92604 A31 1.82404 -0.03310 0.00000 0.04300 0.04293 1.86697 A32 1.89046 0.02835 0.00000 0.00024 -0.00007 1.89039 A33 2.25171 -0.03785 0.00000 0.01794 0.01736 2.26907 A34 2.14098 0.00954 0.00000 -0.01778 -0.01822 2.12275 A35 1.21584 0.13121 0.00000 0.04041 0.04037 1.25621 A36 1.95604 -0.04918 0.00000 0.00110 0.00084 1.95687 A37 1.45688 -0.00380 0.00000 0.02428 0.02437 1.48125 A38 1.86800 -0.02092 0.00000 0.00246 0.00232 1.87032 A39 2.12318 0.02114 0.00000 0.01323 0.01147 2.13465 A40 2.28940 0.00482 0.00000 -0.01073 -0.01119 2.27821 A41 1.90018 -0.01260 0.00000 0.00969 0.00952 1.90971 A42 1.26814 0.05110 0.00000 0.03365 0.03358 1.30173 A43 1.41287 -0.01645 0.00000 0.01489 0.01490 1.42778 A44 1.90161 0.01874 0.00000 -0.00524 -0.00554 1.89606 A45 2.27126 0.00567 0.00000 -0.00580 -0.00614 2.26512 A46 2.10132 -0.02097 0.00000 0.01880 0.01778 2.11910 A47 1.88308 0.02248 0.00000 -0.01022 -0.00990 1.87319 A48 2.24912 -0.03874 0.00000 0.01074 0.01057 2.25969 A49 2.14828 0.01730 0.00000 -0.00050 -0.00065 2.14763 A50 2.28188 -0.08277 0.00000 -0.00698 -0.00719 2.27469 A51 0.92842 0.08049 0.00000 0.00303 0.00308 0.93150 A52 1.88048 -0.05098 0.00000 0.01147 0.01155 1.89203 D1 -3.13721 0.01425 0.00000 -0.00355 -0.00384 -3.14105 D2 0.08314 -0.03226 0.00000 -0.09313 -0.09389 -0.01075 D3 1.37702 0.02664 0.00000 -0.01404 -0.01341 1.36361 D4 0.00610 0.00521 0.00000 -0.00152 -0.00186 0.00424 D5 -3.05673 -0.04130 0.00000 -0.09110 -0.09191 3.13454 D6 -1.76286 0.01760 0.00000 -0.01201 -0.01142 -1.77429 D7 0.00430 -0.01794 0.00000 -0.00122 -0.00157 0.00273 D8 3.14131 -0.01426 0.00000 0.00327 0.00296 -3.13892 D9 -3.13897 -0.00909 0.00000 -0.00322 -0.00352 3.14069 D10 -0.00196 -0.00541 0.00000 0.00127 0.00100 -0.00096 D11 -0.07778 0.06194 0.00000 0.10146 0.10133 0.02355 D12 2.09622 0.05562 0.00000 0.05410 0.05411 2.15032 D13 -2.22627 0.02978 0.00000 0.11277 0.11306 -2.11321 D14 3.13968 0.01682 0.00000 0.01514 0.01459 -3.12892 D15 -0.96951 0.01051 0.00000 -0.03221 -0.03263 -1.00214 D16 0.99118 -0.01534 0.00000 0.02646 0.02632 1.01750 D17 -1.19398 0.03060 0.00000 0.03865 0.03778 -1.15620 D18 0.98002 0.02428 0.00000 -0.00871 -0.00944 0.97058 D19 2.94072 -0.00157 0.00000 0.04996 0.04951 2.99023 D20 -2.89734 -0.02663 0.00000 -0.00963 -0.01012 -2.90747 D21 -1.13873 0.00963 0.00000 0.00663 0.00615 -1.13258 D22 1.16445 0.00288 0.00000 0.00581 0.00506 1.16951 D23 1.35867 -0.02052 0.00000 -0.00826 -0.00824 1.35043 D24 3.11728 0.01573 0.00000 0.00800 0.00804 3.12532 D25 -0.86272 0.00898 0.00000 0.00718 0.00695 -0.85577 D26 -0.70053 -0.02201 0.00000 -0.01956 -0.01972 -0.72025 D27 1.05808 0.01425 0.00000 -0.00330 -0.00344 1.05463 D28 -2.92193 0.00750 0.00000 -0.00412 -0.00453 -2.92646 D29 3.13370 0.00216 0.00000 0.00697 0.00677 3.14047 D30 -0.00317 -0.00162 0.00000 0.00234 0.00211 -0.00106 D31 -0.09159 0.03337 0.00000 0.08113 0.08128 -0.01032 D32 3.05472 0.02958 0.00000 0.07650 0.07662 3.13133 D33 -1.34339 -0.04070 0.00000 0.02701 0.02657 -1.31681 D34 1.80292 -0.04448 0.00000 0.02238 0.02192 1.82484 D35 -2.05640 -0.01313 0.00000 -0.06681 -0.06687 -2.12327 D36 2.22450 -0.03211 0.00000 -0.06292 -0.06313 2.16137 D37 0.08728 0.00069 0.00000 -0.06304 -0.06295 0.02433 D38 1.00434 0.01563 0.00000 0.00524 0.00514 1.00948 D39 -0.99794 -0.00335 0.00000 0.00913 0.00888 -0.98906 D40 -3.13517 0.02946 0.00000 0.00901 0.00907 -3.12610 D41 -0.95200 0.03528 0.00000 -0.01748 -0.01730 -0.96929 D42 -2.95428 0.01630 0.00000 -0.01359 -0.01356 -2.96784 D43 1.19168 0.04910 0.00000 -0.01371 -0.01337 1.17830 D44 1.05534 0.00804 0.00000 0.00284 0.00312 1.05846 D45 2.88178 0.04515 0.00000 0.00405 0.00457 2.88635 D46 -1.20390 0.00810 0.00000 0.00361 0.00396 -1.19995 D47 3.07637 -0.00008 0.00000 0.00797 0.00798 3.08435 D48 -1.38037 0.03703 0.00000 0.00918 0.00943 -1.37094 D49 0.81713 -0.00002 0.00000 0.00874 0.00881 0.82594 D50 -1.15835 0.02940 0.00000 0.01111 0.01146 -1.14689 D51 0.66809 0.06651 0.00000 0.01232 0.01291 0.68100 D52 2.86559 0.02946 0.00000 0.01188 0.01229 2.87789 D53 1.91232 -0.09215 0.00000 -0.04708 -0.04748 1.86484 D54 -2.34972 -0.08473 0.00000 -0.06229 -0.06249 -2.41221 D55 -0.30402 -0.08226 0.00000 -0.05485 -0.05487 -0.35889 D56 -0.00409 -0.04590 0.00000 -0.02463 -0.02437 -0.02846 D57 -2.13997 -0.03723 0.00000 -0.00109 -0.00173 -2.14170 D58 2.12979 -0.00833 0.00000 -0.04185 -0.04213 2.08766 D59 2.11777 -0.07979 0.00000 -0.03561 -0.03492 2.08285 D60 -0.01811 -0.07112 0.00000 -0.01206 -0.01228 -0.03039 D61 -2.03153 -0.04222 0.00000 -0.05283 -0.05268 -2.08421 D62 -2.13961 -0.03637 0.00000 -0.02112 -0.02063 -2.16024 D63 2.00769 -0.02770 0.00000 0.00242 0.00201 2.00970 D64 -0.00573 0.00120 0.00000 -0.03834 -0.03838 -0.04412 D65 -0.45325 0.09364 0.00000 0.04362 0.04341 -0.40984 D66 -1.88138 0.02300 0.00000 0.01632 0.01608 -1.86530 D67 1.84678 -0.08015 0.00000 -0.01414 -0.01395 1.83284 D68 -0.03460 -0.05945 0.00000 -0.02281 -0.02272 -0.05732 D69 3.03763 0.00763 0.00000 0.04267 0.04341 3.08104 D70 -1.30306 -0.07415 0.00000 0.04146 0.04195 -1.26111 D71 3.09874 -0.05345 0.00000 0.03279 0.03318 3.13192 D72 -0.11221 0.01363 0.00000 0.09827 0.09931 -0.01290 D73 -0.93686 -0.03163 0.00000 0.01167 0.01177 -0.92508 D74 0.04607 0.04949 0.00000 0.02646 0.02643 0.07249 D75 2.21235 -0.03689 0.00000 -0.03984 -0.03870 2.17365 D76 -3.08792 0.04422 0.00000 -0.02506 -0.02404 -3.11196 D77 0.06319 -0.02639 0.00000 0.00245 0.00234 0.06553 D78 -1.29025 -0.08386 0.00000 -0.03555 -0.03547 -1.32572 D79 1.70486 -0.05757 0.00000 0.02892 0.02847 1.73333 D80 1.36263 0.10063 0.00000 0.04788 0.04772 1.41036 D81 0.00919 0.04316 0.00000 0.00989 0.00991 0.01910 D82 3.00430 0.06945 0.00000 0.07435 0.07385 3.07816 D83 -1.70050 0.02403 0.00000 -0.02760 -0.02714 -1.72765 D84 -3.05395 -0.03345 0.00000 -0.06559 -0.06495 -3.11890 D85 -0.05883 -0.00715 0.00000 -0.00113 -0.00101 -0.05985 D86 -1.80569 -0.00928 0.00000 -0.01529 -0.01520 -1.82088 D87 1.25776 0.00718 0.00000 -0.01535 -0.01503 1.24272 D88 0.01888 -0.01331 0.00000 0.00564 0.00542 0.02430 D89 3.08233 0.00315 0.00000 0.00558 0.00558 3.08790 D90 -2.99297 -0.03879 0.00000 -0.04929 -0.05001 -3.04298 D91 0.07047 -0.02233 0.00000 -0.04935 -0.04985 0.02062 D92 2.19452 -0.10657 0.00000 -0.03771 -0.03767 2.15684 D93 -0.04047 -0.02338 0.00000 -0.02032 -0.02016 -0.06063 D94 -0.87446 -0.11877 0.00000 -0.03831 -0.03848 -0.91294 D95 -3.10944 -0.03558 0.00000 -0.02092 -0.02096 -3.13041 Item Value Threshold Converged? Maximum Force 0.264801 0.000450 NO RMS Force 0.051143 0.000300 NO Maximum Displacement 0.124856 0.001800 NO RMS Displacement 0.029146 0.001200 NO Predicted change in Energy=-5.600682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512786 3.714991 -0.937442 2 6 0 -0.359054 3.817853 -1.614200 3 6 0 -0.426804 3.524525 1.226947 4 6 0 -1.555746 3.563139 0.515435 5 1 0 -2.458129 3.740487 -1.475615 6 1 0 -0.368406 3.930333 -2.696640 7 1 0 -0.462056 3.412357 2.309314 8 1 0 -2.526156 3.482900 0.999292 9 6 0 0.955471 3.618351 0.609359 10 1 0 1.469718 2.721333 0.898232 11 1 0 1.480056 4.461200 1.084377 12 6 0 1.030686 3.801793 -0.945762 13 1 0 1.612050 2.997788 -1.382778 14 1 0 1.544519 4.742454 -1.195873 15 6 0 0.700526 1.932847 -1.553696 16 6 0 -0.703033 1.806636 -1.109221 17 6 0 -0.681922 1.609176 0.210365 18 6 0 0.711794 1.626762 0.664430 19 8 0 1.507774 1.876446 -0.450022 20 1 0 -1.534995 1.877597 -1.795670 21 1 0 -1.500676 1.522708 0.909373 22 8 0 1.144000 2.106147 -2.640951 23 8 0 1.147632 1.537858 1.763581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341522 0.000000 3 C 2.429035 2.857052 0.000000 4 C 1.461423 2.456074 1.335010 0.000000 5 H 1.088096 2.105067 3.387737 2.193177 0.000000 6 H 2.109682 1.088309 3.944949 3.444131 2.427733 7 H 3.425937 3.945757 1.088734 2.106394 4.291580 8 H 2.198118 3.411578 2.112070 1.087314 2.489205 9 C 2.914486 2.590752 1.516873 2.513580 4.001837 10 H 3.640383 3.295312 2.085657 3.163638 4.701255 11 H 3.688046 3.328444 2.129273 3.216567 4.752082 12 C 2.544967 1.542221 2.630935 2.980216 3.529353 13 H 3.236866 2.147397 3.353362 3.736009 4.138426 14 H 3.235673 2.157191 3.352539 3.732426 4.135623 15 C 2.907672 2.163243 3.396511 3.468418 3.640159 16 C 2.080151 2.101980 2.912924 2.540066 2.637117 17 C 2.538160 2.882974 2.183366 2.162085 3.246525 18 C 3.446077 3.337626 2.283491 2.985547 4.369901 19 O 3.569539 2.934181 3.044829 3.627975 4.500542 20 H 2.028070 2.276042 3.616168 2.860540 2.103562 21 H 2.866526 3.597140 2.293758 2.078840 3.394617 22 O 3.542434 2.498665 4.409065 4.401617 4.123640 23 O 4.371871 4.344869 2.591075 3.601095 5.324047 6 7 8 9 10 6 H 0.000000 7 H 5.033552 0.000000 8 H 4.303022 2.445740 0.000000 9 C 3.574859 2.222985 3.506013 0.000000 10 H 4.214675 2.490063 4.069055 1.073563 0.000000 11 H 4.242019 2.524350 4.124809 1.100557 1.749827 12 C 2.244895 3.602146 4.066455 1.567709 2.181848 13 H 2.553053 4.255035 4.799410 2.187419 2.302106 14 H 2.563421 4.252274 4.793289 2.206682 2.911322 15 C 2.537496 4.296904 4.396804 2.754038 2.687995 16 C 2.672445 3.784546 3.252610 2.997743 3.096350 17 C 3.733194 2.775858 2.744895 2.622411 2.517859 18 C 4.215455 2.696648 3.747226 2.007196 1.351739 19 O 3.575723 3.721987 4.577532 2.112241 1.591563 20 H 2.527133 4.511937 3.372123 3.875153 4.122778 21 H 4.481297 2.570863 2.214056 3.242590 3.203134 22 O 2.370258 5.365699 5.349474 3.589822 3.606989 23 O 5.283548 2.530349 4.226588 2.386965 1.501060 11 12 13 14 15 11 H 0.000000 12 C 2.181333 0.000000 13 H 2.871558 1.084154 0.000000 14 H 2.298433 1.100646 1.755947 0.000000 15 C 3.736264 1.992875 1.412158 2.955377 0.000000 16 C 4.077310 2.648236 2.617877 3.698381 1.477654 17 C 3.684032 3.012844 3.119079 4.092918 2.264472 18 C 2.966584 2.724916 2.623210 3.723129 2.239173 19 O 3.006011 2.044587 1.462298 2.961696 1.368549 20 H 4.905121 3.317770 3.365888 4.248596 2.249257 21 H 4.189287 3.878602 4.137497 4.906326 3.328695 22 O 4.420099 2.400359 1.611550 3.032949 1.186940 23 O 3.019562 3.532650 3.499522 4.380105 3.370496 16 17 18 19 20 16 C 0.000000 17 C 1.334445 0.000000 18 C 2.275945 1.465922 0.000000 19 O 2.308047 2.302675 1.392095 0.000000 20 H 1.080930 2.196351 3.341118 3.327043 0.000000 21 H 2.188966 1.080022 2.228418 3.320220 2.728439 22 O 2.418147 3.422130 3.367812 2.232771 2.818466 23 O 3.427855 2.401007 1.185745 2.268123 4.469919 21 22 23 21 H 0.000000 22 O 4.465369 0.000000 23 O 2.782703 4.441044 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618608 1.980881 -0.103732 2 6 0 1.356805 1.063352 0.538829 3 6 0 -1.499043 0.980447 0.540395 4 6 0 -0.842352 1.944462 -0.108976 5 1 0 1.110567 2.784800 -0.647463 6 1 0 2.443208 1.124856 0.519816 7 1 0 -2.587505 0.956563 0.535532 8 1 0 -1.377764 2.719024 -0.652702 9 6 0 -0.809450 -0.133482 1.304938 10 1 0 -1.150394 -1.050432 0.862787 11 1 0 -1.183035 -0.112970 2.339945 12 6 0 0.757564 -0.107692 1.343821 13 1 0 1.150255 -1.035469 0.943305 14 1 0 1.113508 -0.030013 2.382422 15 6 0 1.183124 -0.849606 -0.456182 16 6 0 0.661917 0.263418 -1.276538 17 6 0 -0.667304 0.147518 -1.298497 18 6 0 -1.050111 -1.010063 -0.484622 19 8 0 0.119110 -1.550473 0.043401 20 1 0 1.310871 0.995809 -1.735746 21 1 0 -1.409996 0.792836 -1.743942 22 8 0 2.301549 -1.135325 -0.179925 23 8 0 -2.130441 -1.416754 -0.213548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3725264 1.2155815 0.9145261 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 902.3145428194 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.58D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.000382 0.001285 -0.015144 Ang= -1.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.237048013 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641669. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D+02 7.56D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.16D+01 7.08D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.59D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.66D-03 7.57D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.91D-06 2.98D-04. 68 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.51D-09 7.24D-06. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.23D-12 2.76D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 4.32D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 423 with 72 vectors. Isotropic polarizability for W= 0.000000 100.12 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. Calling FoFJK, ICntrl= 100127 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 -0.037095056 0.067983956 0.039340224 2 6 0.020140227 0.043822492 0.005839341 3 6 0.012588744 0.037415432 0.005401972 4 6 -0.032391487 0.070933415 -0.024814870 5 1 0.000420376 0.000588051 0.000487471 6 1 0.000466711 -0.002628204 0.001876231 7 1 0.001287642 -0.003004261 -0.001612067 8 1 0.000338559 -0.000365316 -0.000600731 9 6 -0.008762440 0.120492125 -0.004765104 10 1 0.043539629 0.108300941 0.021253830 11 1 -0.001519734 0.001624087 0.004427456 12 6 -0.020536715 0.121827377 0.022448734 13 1 0.037829902 0.117108478 0.001970305 14 1 -0.005091854 0.005435542 -0.001788146 15 6 -0.055401818 -0.099966617 -0.014773452 16 6 0.015372959 -0.054948338 -0.043572723 17 6 0.017108416 -0.068236769 0.032578797 18 6 -0.065469541 -0.099976838 -0.032106684 19 8 0.029482780 -0.192907845 0.000398447 20 1 0.007459824 -0.028140493 -0.001456264 21 1 0.006413785 -0.023721929 -0.005905522 22 8 0.014079385 -0.046668992 -0.071016165 23 8 0.019739707 -0.074966295 0.066388921 ------------------------------------------------------------------- Cartesian Forces: Max 0.192907845 RMS 0.050371869 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.248405079 RMS 0.045692675 Search for a saddle point. Step number 4 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 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02200 -0.00772 -0.00394 0.00528 0.00823 Eigenvalues --- 0.01090 0.01254 0.01349 0.01563 0.01654 Eigenvalues --- 0.01757 0.02011 0.02122 0.02354 0.02698 Eigenvalues --- 0.03033 0.03246 0.03594 0.04235 0.04627 Eigenvalues --- 0.05100 0.05356 0.05612 0.05958 0.06673 Eigenvalues --- 0.07912 0.08479 0.09975 0.10887 0.12126 Eigenvalues --- 0.12412 0.12643 0.13866 0.14065 0.16750 Eigenvalues --- 0.16799 0.19998 0.20386 0.20792 0.21736 Eigenvalues --- 0.23175 0.25580 0.26097 0.27939 0.29914 Eigenvalues --- 0.32049 0.32158 0.32404 0.33979 0.34799 Eigenvalues --- 0.35535 0.35782 0.35819 0.36093 0.36782 Eigenvalues --- 0.37128 0.46224 0.48254 0.52336 0.54077 Eigenvalues --- 0.85213 1.01900 1.085021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A29 A27 D60 D18 D63 1 0.40025 -0.31409 0.27720 0.26117 0.22908 D15 R6 D57 R10 D12 1 0.21598 0.21171 0.19019 -0.17648 0.17212 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03716 -0.03716 0.00403 0.01254 2 R2 -0.05613 0.05613 0.00228 -0.00772 3 R3 -0.00037 0.00037 0.00576 -0.00394 4 R4 0.00118 -0.00118 -0.00144 0.00528 5 R5 0.01196 -0.01196 -0.00365 0.00823 6 R6 -0.47639 0.47639 0.00058 0.01090 7 R7 0.03762 -0.03762 -0.00114 -0.02200 8 R8 0.00110 -0.00110 -0.00009 0.01349 9 R9 0.00368 -0.00368 0.00093 0.01563 10 R10 -0.44179 0.44179 0.00117 0.01654 11 R11 -0.00023 0.00023 -0.00039 0.01757 12 R12 0.01106 -0.01106 0.00878 0.02011 13 R13 -0.00169 0.00169 0.00689 0.02122 14 R14 -0.01338 0.01338 -0.00320 0.02354 15 R15 0.17615 -0.17615 0.00273 0.02698 16 R16 0.00188 -0.00188 0.00707 0.03033 17 R17 -0.00171 0.00171 0.00665 0.03246 18 R18 -0.00807 0.00807 0.00769 0.03594 19 R19 0.00840 -0.00840 0.00185 0.04235 20 R20 0.00194 -0.00194 -0.00540 0.04627 21 R21 0.07284 -0.07284 0.00984 0.05100 22 R22 0.00361 -0.00361 0.00076 0.05356 23 R23 0.00918 -0.00918 0.00486 0.05612 24 R24 0.00377 -0.00377 0.00985 0.05958 25 R25 0.02144 -0.02144 -0.00205 0.06673 26 R26 0.00216 -0.00216 -0.01554 0.07912 27 A1 -0.00862 0.00862 0.02872 0.08479 28 A2 -0.00144 0.00144 0.01846 0.09975 29 A3 0.01005 -0.01005 0.00283 0.10887 30 A4 -0.00545 0.00545 -0.00733 0.12126 31 A5 0.01251 -0.01251 -0.00879 0.12412 32 A6 0.07153 -0.07153 0.00857 0.12643 33 A7 -0.00836 0.00836 0.00160 0.13866 34 A8 0.00896 -0.00896 0.00627 0.14065 35 A9 0.03668 -0.03668 -0.01762 0.16750 36 A10 -0.00535 0.00535 -0.04755 0.16799 37 A11 0.01985 -0.01985 -0.00023 0.19998 38 A12 0.05990 -0.05990 -0.01477 0.20386 39 A13 -0.01341 0.01341 -0.03361 0.20792 40 A14 0.03563 -0.03563 -0.01622 0.21736 41 A15 0.02903 -0.02903 -0.00815 0.23175 42 A16 -0.00693 0.00693 0.02029 0.25580 43 A17 0.00990 -0.00990 -0.00133 0.26097 44 A18 -0.00297 0.00297 -0.05028 0.27939 45 A19 -0.00429 0.00429 -0.01868 0.29914 46 A20 -0.00330 0.00330 -0.01779 0.32049 47 A21 -0.01152 0.01152 0.00164 0.32158 48 A22 -0.00200 0.00200 -0.02591 0.32404 49 A23 0.00949 -0.00949 0.02992 0.33979 50 A24 0.01163 -0.01163 0.06209 0.34799 51 A25 -0.00068 0.00068 -0.00405 0.35535 52 A26 -0.00524 0.00524 -0.00641 0.35782 53 A27 0.00243 -0.00243 -0.00501 0.35819 54 A28 -0.00097 0.00097 -0.00077 0.36093 55 A29 -0.00328 0.00328 -0.01725 0.36782 56 A30 0.00552 -0.00552 -0.01456 0.37128 57 A31 0.00189 -0.00189 0.00708 0.46224 58 A32 -0.00390 0.00390 0.01559 0.48254 59 A33 0.00151 -0.00151 0.00588 0.52336 60 A34 0.00245 -0.00245 0.01274 0.54077 61 A35 0.09941 -0.09941 -0.19379 0.85213 62 A36 0.01114 -0.01114 0.02510 1.01900 63 A37 0.03990 -0.03990 0.18836 1.08502 64 A38 -0.00002 0.00002 0.000001000.00000 65 A39 0.02191 -0.02191 0.000001000.00000 66 A40 -0.02137 0.02137 0.000001000.00000 67 A41 0.04225 -0.04225 0.000001000.00000 68 A42 0.09219 -0.09219 0.000001000.00000 69 A43 0.02484 -0.02484 0.000001000.00000 70 A44 -0.00598 0.00598 0.000001000.00000 71 A45 -0.01208 0.01208 0.000001000.00000 72 A46 0.03042 -0.03042 0.000001000.00000 73 A47 -0.01177 0.01177 0.000001000.00000 74 A48 0.00690 -0.00690 0.000001000.00000 75 A49 0.00511 -0.00511 0.000001000.00000 76 A50 -0.06313 0.06313 0.000001000.00000 77 A51 -0.04160 0.04160 0.000001000.00000 78 A52 0.02168 -0.02168 0.000001000.00000 79 D1 -0.00988 0.00988 0.000001000.00000 80 D2 -0.15418 0.15418 0.000001000.00000 81 D3 -0.05887 0.05887 0.000001000.00000 82 D4 -0.00570 0.00570 0.000001000.00000 83 D5 -0.15000 0.15000 0.000001000.00000 84 D6 -0.05469 0.05469 0.000001000.00000 85 D7 0.00034 -0.00034 0.000001000.00000 86 D8 0.00316 -0.00316 0.000001000.00000 87 D9 -0.00379 0.00379 0.000001000.00000 88 D10 -0.00097 0.00097 0.000001000.00000 89 D11 0.14145 -0.14145 0.000001000.00000 90 D12 0.13558 -0.13558 0.000001000.00000 91 D13 0.13858 -0.13858 0.000001000.00000 92 D14 0.00252 -0.00252 0.000001000.00000 93 D15 -0.00335 0.00335 0.000001000.00000 94 D16 -0.00035 0.00035 0.000001000.00000 95 D17 0.03073 -0.03073 0.000001000.00000 96 D18 0.02486 -0.02486 0.000001000.00000 97 D19 0.02786 -0.02786 0.000001000.00000 98 D20 -0.01951 0.01951 0.000001000.00000 99 D21 0.01227 -0.01227 0.000001000.00000 100 D22 0.00991 -0.00991 0.000001000.00000 101 D23 -0.02762 0.02762 0.000001000.00000 102 D24 0.00416 -0.00416 0.000001000.00000 103 D25 0.00181 -0.00181 0.000001000.00000 104 D26 -0.03622 0.03622 0.000001000.00000 105 D27 -0.00444 0.00444 0.000001000.00000 106 D28 -0.00679 0.00679 0.000001000.00000 107 D29 0.00537 -0.00537 0.000001000.00000 108 D30 0.00247 -0.00247 0.000001000.00000 109 D31 0.15337 -0.15337 0.000001000.00000 110 D32 0.15048 -0.15048 0.000001000.00000 111 D33 0.07928 -0.07928 0.000001000.00000 112 D34 0.07638 -0.07638 0.000001000.00000 113 D35 -0.14948 0.14948 0.000001000.00000 114 D36 -0.14359 0.14359 0.000001000.00000 115 D37 -0.14822 0.14822 0.000001000.00000 116 D38 -0.00718 0.00718 0.000001000.00000 117 D39 -0.00129 0.00129 0.000001000.00000 118 D40 -0.00592 0.00592 0.000001000.00000 119 D41 -0.06013 0.06013 0.000001000.00000 120 D42 -0.05424 0.05424 0.000001000.00000 121 D43 -0.05887 0.05887 0.000001000.00000 122 D44 0.00601 -0.00601 0.000001000.00000 123 D45 0.01835 -0.01835 0.000001000.00000 124 D46 0.00612 -0.00612 0.000001000.00000 125 D47 0.01011 -0.01011 0.000001000.00000 126 D48 0.02245 -0.02245 0.000001000.00000 127 D49 0.01022 -0.01022 0.000001000.00000 128 D50 0.01427 -0.01427 0.000001000.00000 129 D51 0.02661 -0.02661 0.000001000.00000 130 D52 0.01438 -0.01438 0.000001000.00000 131 D53 -0.04730 0.04730 0.000001000.00000 132 D54 -0.05402 0.05402 0.000001000.00000 133 D55 -0.03617 0.03617 0.000001000.00000 134 D56 0.00387 -0.00387 0.000001000.00000 135 D57 0.00661 -0.00661 0.000001000.00000 136 D58 0.00297 -0.00297 0.000001000.00000 137 D59 -0.00257 0.00257 0.000001000.00000 138 D60 0.00018 -0.00018 0.000001000.00000 139 D61 -0.00346 0.00346 0.000001000.00000 140 D62 0.00703 -0.00703 0.000001000.00000 141 D63 0.00978 -0.00978 0.000001000.00000 142 D64 0.00614 -0.00614 0.000001000.00000 143 D65 0.11287 -0.11287 0.000001000.00000 144 D66 0.06470 -0.06470 0.000001000.00000 145 D67 0.03596 -0.03596 0.000001000.00000 146 D68 0.00235 -0.00235 0.000001000.00000 147 D69 0.15304 -0.15304 0.000001000.00000 148 D70 0.03444 -0.03444 0.000001000.00000 149 D71 0.00083 -0.00083 0.000001000.00000 150 D72 0.15152 -0.15152 0.000001000.00000 151 D73 0.02849 -0.02849 0.000001000.00000 152 D74 0.00040 -0.00040 0.000001000.00000 153 D75 0.02985 -0.02985 0.000001000.00000 154 D76 0.00175 -0.00175 0.000001000.00000 155 D77 -0.00380 0.00380 0.000001000.00000 156 D78 -0.11488 0.11488 0.000001000.00000 157 D79 0.06182 -0.06182 0.000001000.00000 158 D80 0.10826 -0.10826 0.000001000.00000 159 D81 -0.00282 0.00282 0.000001000.00000 160 D82 0.17388 -0.17388 0.000001000.00000 161 D83 -0.05942 0.05942 0.000001000.00000 162 D84 -0.17050 0.17050 0.000001000.00000 163 D85 0.00620 -0.00620 0.000001000.00000 164 D86 -0.06917 0.06917 0.000001000.00000 165 D87 -0.06557 0.06557 0.000001000.00000 166 D88 0.00243 -0.00243 0.000001000.00000 167 D89 0.00603 -0.00603 0.000001000.00000 168 D90 -0.15445 0.15445 0.000001000.00000 169 D91 -0.15084 0.15084 0.000001000.00000 170 D92 -0.08959 0.08959 0.000001000.00000 171 D93 -0.00165 0.00165 0.000001000.00000 172 D94 -0.09307 0.09307 0.000001000.00000 173 D95 -0.00514 0.00514 0.000001000.00000 RFO step: Lambda0=1.372620806D-02 Lambda=-1.17648538D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.127 Iteration 1 RMS(Cart)= 0.02658248 RMS(Int)= 0.00081229 Iteration 2 RMS(Cart)= 0.00074004 RMS(Int)= 0.00039521 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00039521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53511 0.02240 0.00000 0.01638 0.01633 2.55144 R2 2.76169 -0.03679 0.00000 -0.02902 -0.02910 2.73259 R3 2.05620 -0.00059 0.00000 -0.00013 -0.00013 2.05607 R4 2.05661 -0.00214 0.00000 -0.00001 -0.00001 2.05659 R5 2.91437 0.00453 0.00000 0.00873 0.00834 2.92271 R6 3.97217 0.24841 0.00000 -0.16138 -0.16123 3.81094 R7 2.52280 0.02841 0.00000 0.01899 0.01895 2.54176 R8 2.05741 -0.00134 0.00000 0.00033 0.00033 2.05774 R9 2.86647 0.01994 0.00000 0.00345 0.00348 2.86995 R10 4.12596 0.13897 0.00000 -0.18249 -0.18238 3.94359 R11 2.05472 -0.00054 0.00000 0.00010 0.00010 2.05483 R12 2.02874 0.13610 0.00000 0.00223 0.00163 2.03037 R13 2.07975 0.00243 0.00000 -0.00109 -0.00109 2.07866 R14 2.96254 -0.01377 0.00000 -0.00894 -0.00904 2.95350 R15 3.00762 0.19032 0.00000 0.11804 0.11806 3.12568 R16 2.04875 -0.06736 0.00000 -0.00013 -0.00013 2.04862 R17 2.07992 0.00267 0.00000 -0.00103 -0.00103 2.07889 R18 2.79236 -0.01064 0.00000 -0.01672 -0.01627 2.77609 R19 2.58618 0.08569 0.00000 0.01195 0.01184 2.59803 R20 2.24299 0.06350 0.00000 0.00018 0.00018 2.24318 R21 2.52174 0.05077 0.00000 0.03271 0.03331 2.55505 R22 2.04266 -0.00667 0.00000 0.00046 0.00046 2.04312 R23 2.77019 -0.02840 0.00000 0.01098 0.01129 2.78149 R24 2.04095 -0.00678 0.00000 0.00143 0.00143 2.04237 R25 2.63068 0.03628 0.00000 0.00116 0.00061 2.63129 R26 2.24073 0.07442 0.00000 0.00066 0.00066 2.24140 A1 2.13503 -0.01171 0.00000 -0.00273 -0.00325 2.13178 A2 2.08964 0.00605 0.00000 -0.00148 -0.00122 2.08842 A3 2.05851 0.00568 0.00000 0.00419 0.00445 2.06296 A4 2.09704 -0.00782 0.00000 -0.00303 -0.00358 2.09345 A5 2.15981 0.02243 0.00000 0.00497 0.00359 2.16340 A6 1.22888 0.00879 0.00000 0.03753 0.03765 1.26652 A7 2.02629 -0.01502 0.00000 -0.00262 -0.00292 2.02337 A8 1.91392 -0.01405 0.00000 0.00395 0.00386 1.91778 A9 1.60418 0.04654 0.00000 0.01853 0.01844 1.62261 A10 2.10069 -0.01637 0.00000 0.00002 -0.00055 2.10015 A11 2.15535 0.00559 0.00000 0.00700 0.00536 2.16070 A12 1.24339 0.01680 0.00000 0.03016 0.03005 1.27345 A13 2.02711 0.01101 0.00000 -0.00646 -0.00654 2.02057 A14 1.94842 -0.04142 0.00000 0.00976 0.00981 1.95823 A15 1.54196 0.04398 0.00000 0.02198 0.02174 1.56370 A16 2.10365 -0.00246 0.00000 -0.00240 -0.00290 2.10075 A17 2.06724 0.00087 0.00000 0.00431 0.00456 2.07181 A18 2.11229 0.00160 0.00000 -0.00192 -0.00166 2.11063 A19 1.84966 -0.04093 0.00000 -0.00871 -0.00831 1.84136 A20 1.88178 0.01138 0.00000 -0.00210 -0.00179 1.87999 A21 2.04298 -0.00234 0.00000 -0.00347 -0.00389 2.03909 A22 1.87071 0.02673 0.00000 0.00245 0.00245 1.87316 A23 1.91953 0.03548 0.00000 0.00544 0.00517 1.92470 A24 1.89196 -0.02715 0.00000 0.00653 0.00648 1.89844 A25 1.79986 0.11168 0.00000 0.00694 0.00612 1.80598 A26 1.96918 -0.01242 0.00000 -0.00321 -0.00362 1.96556 A27 1.89255 0.00205 0.00000 0.02650 0.02651 1.91906 A28 1.88946 0.02170 0.00000 -0.00610 -0.00590 1.88356 A29 1.91645 0.00037 0.00000 -0.02614 -0.02587 1.89058 A30 1.92604 0.01497 0.00000 0.00371 0.00373 1.92977 A31 1.86697 -0.02761 0.00000 0.00644 0.00630 1.87326 A32 1.89039 0.02021 0.00000 -0.00457 -0.00487 1.88552 A33 2.26907 -0.02513 0.00000 0.00724 0.00735 2.27642 A34 2.12275 0.00464 0.00000 -0.00217 -0.00203 2.12072 A35 1.25621 0.11588 0.00000 0.03474 0.03462 1.29083 A36 1.95687 -0.04336 0.00000 -0.00636 -0.00636 1.95052 A37 1.48125 -0.00232 0.00000 0.00947 0.00928 1.49053 A38 1.87032 -0.01913 0.00000 0.00780 0.00803 1.87834 A39 2.13465 0.01528 0.00000 0.00740 0.00671 2.14136 A40 2.27821 0.00406 0.00000 -0.01508 -0.01524 2.26297 A41 1.90971 -0.01620 0.00000 0.02434 0.02433 1.93404 A42 1.30173 0.04648 0.00000 0.04762 0.04776 1.34948 A43 1.42778 -0.01034 0.00000 0.01641 0.01636 1.44414 A44 1.89606 0.01704 0.00000 -0.00875 -0.00969 1.88638 A45 2.26512 0.00467 0.00000 -0.00044 -0.00173 2.26339 A46 2.11910 -0.01986 0.00000 0.01619 0.01419 2.13329 A47 1.87319 0.02089 0.00000 -0.00477 -0.00404 1.86914 A48 2.25969 -0.03016 0.00000 0.00257 0.00219 2.26189 A49 2.14763 0.01003 0.00000 0.00173 0.00137 2.14900 A50 2.27469 -0.07234 0.00000 -0.04113 -0.04082 2.23386 A51 0.93150 0.07276 0.00000 -0.00742 -0.00686 0.92463 A52 1.89203 -0.04252 0.00000 0.01138 0.01132 1.90335 D1 -3.14105 0.01173 0.00000 -0.00591 -0.00588 3.13626 D2 -0.01075 -0.03415 0.00000 -0.08063 -0.08060 -0.09135 D3 1.36361 0.02188 0.00000 -0.03077 -0.03068 1.33293 D4 0.00424 0.00649 0.00000 -0.00143 -0.00143 0.00281 D5 3.13454 -0.03940 0.00000 -0.07615 -0.07615 3.05839 D6 -1.77429 0.01664 0.00000 -0.02629 -0.02623 -1.80052 D7 0.00273 -0.01590 0.00000 0.00508 0.00509 0.00782 D8 -3.13892 -0.00989 0.00000 0.00621 0.00622 -3.13270 D9 3.14069 -0.01074 0.00000 0.00066 0.00069 3.14138 D10 -0.00096 -0.00473 0.00000 0.00179 0.00182 0.00086 D11 0.02355 0.05892 0.00000 0.06848 0.06849 0.09203 D12 2.15032 0.05271 0.00000 0.05188 0.05184 2.20217 D13 -2.11321 0.03273 0.00000 0.07020 0.07028 -2.04293 D14 -3.12892 0.01477 0.00000 -0.00348 -0.00350 -3.13242 D15 -1.00214 0.00856 0.00000 -0.02007 -0.02015 -1.02229 D16 1.01750 -0.01142 0.00000 -0.00175 -0.00171 1.01579 D17 -1.15620 0.02051 0.00000 0.01051 0.01030 -1.14590 D18 0.97058 0.01431 0.00000 -0.00608 -0.00634 0.96424 D19 2.99023 -0.00568 0.00000 0.01224 0.01209 3.00232 D20 -2.90747 -0.01975 0.00000 -0.01080 -0.01074 -2.91821 D21 -1.13258 0.01012 0.00000 0.01149 0.01149 -1.12109 D22 1.16951 0.00296 0.00000 -0.00234 -0.00260 1.16691 D23 1.35043 -0.01634 0.00000 -0.01504 -0.01500 1.33543 D24 3.12532 0.01353 0.00000 0.00725 0.00723 3.13255 D25 -0.85577 0.00636 0.00000 -0.00657 -0.00685 -0.86263 D26 -0.72025 -0.01653 0.00000 -0.02100 -0.02076 -0.74101 D27 1.05463 0.01334 0.00000 0.00130 0.00147 1.05611 D28 -2.92646 0.00618 0.00000 -0.01253 -0.01262 -2.93907 D29 3.14047 0.00309 0.00000 0.00119 0.00111 3.14159 D30 -0.00106 -0.00308 0.00000 0.00003 -0.00004 -0.00110 D31 -0.01032 0.03408 0.00000 0.07680 0.07685 0.06654 D32 3.13133 0.02792 0.00000 0.07564 0.07570 -3.07615 D33 -1.31681 -0.03368 0.00000 0.02824 0.02828 -1.28853 D34 1.82484 -0.03985 0.00000 0.02708 0.02712 1.85196 D35 -2.12327 -0.01631 0.00000 -0.07779 -0.07754 -2.20081 D36 2.16137 -0.03242 0.00000 -0.07542 -0.07554 2.08583 D37 0.02433 -0.00398 0.00000 -0.07993 -0.07994 -0.05561 D38 1.00948 0.01335 0.00000 -0.00508 -0.00493 1.00455 D39 -0.98906 -0.00276 0.00000 -0.00272 -0.00293 -0.99199 D40 -3.12610 0.02568 0.00000 -0.00723 -0.00732 -3.13342 D41 -0.96929 0.03513 0.00000 -0.02641 -0.02613 -0.99543 D42 -2.96784 0.01902 0.00000 -0.02404 -0.02413 -2.99197 D43 1.17830 0.04746 0.00000 -0.02855 -0.02852 1.14978 D44 1.05846 0.00531 0.00000 0.00255 0.00232 1.06078 D45 2.88635 0.04036 0.00000 0.00234 0.00288 2.88923 D46 -1.19995 0.00550 0.00000 -0.00504 -0.00486 -1.20480 D47 3.08435 -0.00031 0.00000 0.00909 0.00884 3.09319 D48 -1.37094 0.03474 0.00000 0.00887 0.00939 -1.36155 D49 0.82594 -0.00012 0.00000 0.00149 0.00166 0.82760 D50 -1.14689 0.02348 0.00000 0.01325 0.01322 -1.13367 D51 0.68100 0.05853 0.00000 0.01304 0.01378 0.69478 D52 2.87789 0.02367 0.00000 0.00566 0.00604 2.88393 D53 1.86484 -0.07996 0.00000 -0.03433 -0.03551 1.82934 D54 -2.41221 -0.07408 0.00000 -0.03974 -0.04037 -2.45258 D55 -0.35889 -0.07202 0.00000 -0.02761 -0.02836 -0.38725 D56 -0.02846 -0.03857 0.00000 0.00841 0.00834 -0.02012 D57 -2.14170 -0.03308 0.00000 -0.00475 -0.00477 -2.14647 D58 2.08766 -0.00850 0.00000 0.00102 0.00093 2.08859 D59 2.08285 -0.06623 0.00000 -0.00137 -0.00142 2.08144 D60 -0.03039 -0.06074 0.00000 -0.01453 -0.01452 -0.04491 D61 -2.08421 -0.03616 0.00000 -0.00876 -0.00882 -2.09303 D62 -2.16024 -0.02999 0.00000 0.00837 0.00825 -2.15199 D63 2.00970 -0.02450 0.00000 -0.00479 -0.00485 2.00485 D64 -0.04412 0.00008 0.00000 0.00098 0.00085 -0.04327 D65 -0.40984 0.08107 0.00000 0.06717 0.06632 -0.34351 D66 -1.86530 0.01775 0.00000 0.02155 0.02126 -1.84404 D67 1.83284 -0.06943 0.00000 0.02362 0.02424 1.85708 D68 -0.05732 -0.05268 0.00000 0.02476 0.02489 -0.03243 D69 3.08104 0.00894 0.00000 0.05884 0.05923 3.14028 D70 -1.26111 -0.06284 0.00000 0.01136 0.01180 -1.24930 D71 3.13192 -0.04609 0.00000 0.01250 0.01245 -3.13881 D72 -0.01290 0.01553 0.00000 0.04658 0.04680 0.03390 D73 -0.92508 -0.02754 0.00000 -0.01976 -0.01900 -0.94409 D74 0.07249 0.04571 0.00000 -0.01425 -0.01450 0.05799 D75 2.17365 -0.03449 0.00000 -0.00842 -0.00758 2.16607 D76 -3.11196 0.03876 0.00000 -0.00291 -0.00308 -3.11504 D77 0.06553 -0.02314 0.00000 -0.00692 -0.00704 0.05849 D78 -1.32572 -0.07464 0.00000 -0.06332 -0.06335 -1.38907 D79 1.73333 -0.04939 0.00000 0.03661 0.03620 1.76953 D80 1.41036 0.08829 0.00000 0.03265 0.03244 1.44280 D81 0.01910 0.03679 0.00000 -0.02374 -0.02386 -0.00475 D82 3.07816 0.06204 0.00000 0.07618 0.07569 -3.12934 D83 -1.72765 0.01974 0.00000 -0.00531 -0.00516 -1.73281 D84 -3.11890 -0.03176 0.00000 -0.06170 -0.06146 3.10282 D85 -0.05985 -0.00651 0.00000 0.03822 0.03808 -0.02177 D86 -1.82088 -0.00083 0.00000 -0.02516 -0.02502 -1.84590 D87 1.24272 0.01118 0.00000 -0.03206 -0.03167 1.21105 D88 0.02430 -0.00879 0.00000 0.01562 0.01542 0.03972 D89 3.08790 0.00323 0.00000 0.00872 0.00877 3.09667 D90 -3.04298 -0.03271 0.00000 -0.07354 -0.07436 -3.11734 D91 0.02062 -0.02069 0.00000 -0.08044 -0.08101 -0.06039 D92 2.15684 -0.09535 0.00000 -0.05809 -0.05786 2.09898 D93 -0.06063 -0.02303 0.00000 0.00018 0.00024 -0.06039 D94 -0.91294 -0.10416 0.00000 -0.05181 -0.05181 -0.96475 D95 -3.13041 -0.03183 0.00000 0.00646 0.00629 -3.12412 Item Value Threshold Converged? Maximum Force 0.248405 0.000450 NO RMS Force 0.045693 0.000300 NO Maximum Displacement 0.104221 0.001800 NO RMS Displacement 0.026404 0.001200 NO Predicted change in Energy=-2.730898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530989 3.719820 -0.929787 2 6 0 -0.367066 3.774501 -1.611865 3 6 0 -0.434123 3.484607 1.216836 4 6 0 -1.573932 3.568008 0.507604 5 1 0 -2.474165 3.783528 -1.468452 6 1 0 -0.376514 3.884428 -2.694559 7 1 0 -0.467111 3.370300 2.299227 8 1 0 -2.542730 3.522037 0.999217 9 6 0 0.950924 3.623138 0.609424 10 1 0 1.485908 2.741255 0.910193 11 1 0 1.441838 4.483264 1.088112 12 6 0 1.026563 3.799951 -0.941621 13 1 0 1.645736 3.006882 -1.345235 14 1 0 1.508409 4.754919 -1.198697 15 6 0 0.708434 1.922666 -1.569904 16 6 0 -0.686478 1.846149 -1.115523 17 6 0 -0.671161 1.664327 0.224181 18 6 0 0.733111 1.613007 0.662211 19 8 0 1.521685 1.824092 -0.465808 20 1 0 -1.525765 1.900961 -1.794878 21 1 0 -1.494830 1.551499 0.914772 22 8 0 1.156108 2.077795 -2.658289 23 8 0 1.180610 1.508549 1.755673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350162 0.000000 3 C 2.422072 2.844307 0.000000 4 C 1.446024 2.447716 1.345040 0.000000 5 H 1.088025 2.111993 3.385542 2.182124 0.000000 6 H 2.115261 1.088301 3.932199 3.433334 2.431802 7 H 3.417680 3.933195 1.088910 2.115196 4.288872 8 H 2.187189 3.408079 2.120138 1.087367 2.482432 9 C 2.922056 2.587302 1.518714 2.527509 4.009305 10 H 3.666714 3.295738 2.081615 3.195031 4.735659 11 H 3.673209 3.326312 2.129111 3.204615 4.728713 12 C 2.558834 1.546633 2.625259 2.986072 3.540186 13 H 3.282143 2.170646 3.334403 3.756879 4.194276 14 H 3.222062 2.156231 3.349914 3.717667 4.108195 15 C 2.941858 2.141905 3.392789 3.497483 3.688094 16 C 2.063575 2.016661 2.861490 2.527235 2.659666 17 C 2.509183 2.813605 2.086857 2.125871 3.256814 18 C 3.478401 3.324736 2.274408 3.027934 4.420125 19 O 3.623242 2.947019 3.068189 3.683968 4.561962 20 H 2.014115 2.210482 3.573519 2.843025 2.133091 21 H 2.846985 3.549293 2.225590 2.058725 3.408930 22 O 3.592277 2.508759 4.418659 4.438100 4.183793 23 O 4.410691 4.343979 2.608163 3.658764 5.378466 6 7 8 9 10 6 H 0.000000 7 H 5.020999 0.000000 8 H 4.297418 2.453823 0.000000 9 C 3.570248 2.220402 3.516785 0.000000 10 H 4.215412 2.477781 4.104568 1.074425 0.000000 11 H 4.239529 2.519837 4.099835 1.099980 1.751626 12 C 2.246898 3.594268 4.072339 1.562923 2.181984 13 H 2.584619 4.228274 4.827535 2.164077 2.276633 14 H 2.558963 4.249155 4.771012 2.204772 2.915951 15 C 2.508081 4.295082 4.441671 2.774866 2.724965 16 C 2.596924 3.745888 3.275118 2.968875 3.102258 17 C 3.678954 2.694030 2.748552 2.572258 2.506658 18 C 4.202205 2.684853 3.806456 2.022587 1.378819 19 O 3.579870 3.740520 4.642067 2.172202 1.654040 20 H 2.462589 4.476763 3.386602 3.857532 4.134450 21 H 4.440772 2.506184 2.233438 3.219726 3.209414 22 O 2.369423 5.374233 5.398573 3.620516 3.644587 23 O 5.279584 2.544908 4.299956 2.416223 1.525650 11 12 13 14 15 11 H 0.000000 12 C 2.181556 0.000000 13 H 2.853498 1.084084 0.000000 14 H 2.303849 1.100103 1.759536 0.000000 15 C 3.762923 2.005030 1.450702 2.966381 0.000000 16 C 4.042290 2.604246 2.615204 3.644913 1.469046 17 C 3.627334 2.966859 3.103793 4.040652 2.277885 18 C 2.986982 2.727842 2.608757 3.733052 2.253627 19 O 3.080947 2.091785 1.479112 3.021100 1.374817 20 H 4.877149 3.293719 3.388755 4.207935 2.245602 21 H 4.153229 3.854758 4.133876 4.873202 3.341519 22 O 4.461327 2.435067 1.681383 3.069449 1.187038 23 O 3.059871 3.542550 3.475195 4.401668 3.384362 16 17 18 19 20 16 C 0.000000 17 C 1.352072 0.000000 18 C 2.286904 1.471899 0.000000 19 O 2.301869 2.304384 1.392421 0.000000 20 H 1.081171 2.205208 3.350034 3.325550 0.000000 21 H 2.205073 1.080776 2.243054 3.328614 2.732267 22 O 2.414314 3.437805 3.379449 2.237182 2.822975 23 O 3.441477 2.408069 1.186097 2.269555 4.481615 21 22 23 21 H 0.000000 22 O 4.480092 0.000000 23 O 2.804807 4.450585 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583721 2.013505 -0.109281 2 6 0 1.331459 1.072792 0.506255 3 6 0 -1.510466 0.956992 0.494536 4 6 0 -0.861225 1.959615 -0.123821 5 1 0 1.072554 2.840031 -0.620843 6 1 0 2.417189 1.145929 0.490748 7 1 0 -2.598581 0.916963 0.483241 8 1 0 -1.407865 2.742726 -0.643715 9 6 0 -0.818408 -0.123153 1.307453 10 1 0 -1.155425 -1.055147 0.892487 11 1 0 -1.202158 -0.065042 2.336683 12 6 0 0.743405 -0.082399 1.349938 13 1 0 1.119074 -1.032919 0.988518 14 1 0 1.098870 0.038659 2.383967 15 6 0 1.208101 -0.841456 -0.446736 16 6 0 0.672574 0.281618 -1.227769 17 6 0 -0.674177 0.163001 -1.244766 18 6 0 -1.036317 -1.042062 -0.481116 19 8 0 0.146494 -1.580999 0.018225 20 1 0 1.306553 1.017004 -1.703382 21 1 0 -1.415961 0.787146 -1.722550 22 8 0 2.328287 -1.125999 -0.176037 23 8 0 -2.108064 -1.478762 -0.221352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3610554 1.2259115 0.9020490 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 901.0801030635 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.67D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.001465 0.002359 -0.006965 Ang= 0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.264948530 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D+02 8.09D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.95D+01 6.90D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.65D-01 1.16D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-03 6.64D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.40D-06 2.36D-04. 68 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.88D-09 7.47D-06. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.76D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.99D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 422 with 72 vectors. Isotropic polarizability for W= 0.000000 100.73 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. Calling FoFJK, ICntrl= 100127 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 -0.043167514 0.079749828 0.047164431 2 6 0.022160732 0.035526132 0.009089235 3 6 0.013448061 0.031198479 -0.000621719 4 6 -0.037014852 0.082965383 -0.030009937 5 1 0.000804383 -0.001268825 -0.000051710 6 1 0.000486021 -0.003704768 0.001920757 7 1 0.000805261 -0.004721983 -0.001874989 8 1 0.000635094 -0.002065572 -0.000485043 9 6 -0.007721940 0.110625057 -0.004157643 10 1 0.039357743 0.097429842 0.015750424 11 1 -0.001006818 0.001783985 0.003425880 12 6 -0.018275416 0.112355816 0.022028083 13 1 0.030749151 0.104777523 0.001461016 14 1 -0.004478887 0.004630041 -0.001109904 15 6 -0.048356986 -0.099192693 -0.015231008 16 6 0.014306590 -0.051773050 -0.042889224 17 6 0.025786592 -0.069286118 0.034425891 18 6 -0.064475957 -0.097864266 -0.034251849 19 8 0.025268140 -0.162842045 0.006228062 20 1 0.007750912 -0.031151957 -0.001524342 21 1 0.007342576 -0.027236952 -0.007273131 22 8 0.015065864 -0.040157414 -0.063093616 23 8 0.020531251 -0.069776441 0.061080335 ------------------------------------------------------------------- Cartesian Forces: Max 0.162842045 RMS 0.047286694 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.235152386 RMS 0.042207616 Search for a saddle point. Step number 5 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 0 0 0 0 Eigenvalues --- -0.04010 -0.01473 -0.00712 0.00320 0.00758 Eigenvalues --- 0.01207 0.01508 0.01550 0.01601 0.01674 Eigenvalues --- 0.01869 0.02043 0.02545 0.02746 0.03008 Eigenvalues --- 0.03195 0.03536 0.03762 0.04576 0.04892 Eigenvalues --- 0.05319 0.05429 0.05639 0.05998 0.06999 Eigenvalues --- 0.07750 0.08544 0.10586 0.11093 0.12147 Eigenvalues --- 0.12460 0.12629 0.13944 0.14341 0.16455 Eigenvalues --- 0.17126 0.19285 0.20309 0.20711 0.21385 Eigenvalues --- 0.23186 0.25874 0.26737 0.28651 0.30759 Eigenvalues --- 0.32106 0.32224 0.32569 0.33001 0.34405 Eigenvalues --- 0.35585 0.35789 0.35822 0.36127 0.36574 Eigenvalues --- 0.36828 0.43519 0.45606 0.49368 0.51364 Eigenvalues --- 0.81611 1.01230 1.054181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D11 D31 1 0.49566 0.31783 0.23730 -0.21887 -0.18958 D37 D13 D72 R2 D35 1 0.18119 -0.15451 -0.15439 0.15418 0.14526 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03940 -0.11046 0.00378 -0.04010 2 R2 -0.05569 0.15418 -0.00245 -0.01473 3 R3 -0.00040 -0.00072 -0.00005 -0.00712 4 R4 0.00128 0.00337 0.00612 0.00320 5 R5 0.01167 -0.02851 -0.00518 0.00758 6 R6 -0.44455 0.49566 -0.00271 0.01207 7 R7 0.03944 -0.08744 0.00266 0.01508 8 R8 0.00116 0.00016 0.00274 0.01550 9 R9 0.00199 0.00527 -0.00120 0.01601 10 R10 -0.41300 0.31783 0.00243 0.01674 11 R11 -0.00026 0.00104 -0.00333 0.01869 12 R12 0.01306 -0.01132 -0.01003 0.02043 13 R13 -0.00173 -0.00009 -0.00066 0.02545 14 R14 -0.01114 0.03810 0.01583 0.02746 15 R15 0.21342 -0.02433 0.00415 0.03008 16 R16 0.00228 0.00898 0.00718 0.03195 17 R17 -0.00175 0.00228 0.00837 0.03536 18 R18 -0.00445 -0.06714 -0.01552 0.03762 19 R19 0.00585 -0.01557 -0.01481 0.04576 20 R20 0.00224 0.01019 -0.01026 0.04892 21 R21 0.07478 -0.10035 0.01685 0.05319 22 R22 0.00387 -0.00327 0.00161 0.05429 23 R23 0.01052 0.01005 0.00970 0.05639 24 R24 0.00395 -0.00045 0.01522 0.05998 25 R25 0.02356 0.01991 0.00030 0.06999 26 R26 0.00244 -0.00468 0.04501 0.07750 27 A1 -0.01118 -0.01390 0.03358 0.08544 28 A2 -0.00029 0.02529 0.03147 0.10586 29 A3 0.01145 -0.01057 0.01223 0.11093 30 A4 -0.00778 0.00366 0.00929 0.12147 31 A5 0.00643 0.03252 -0.02847 0.12460 32 A6 0.07523 -0.12078 0.00266 0.12629 33 A7 -0.00886 -0.02456 0.00853 0.13944 34 A8 0.00816 0.04924 0.01422 0.14341 35 A9 0.03665 -0.04737 -0.04786 0.16455 36 A10 -0.00827 0.01497 -0.08966 0.17126 37 A11 0.01516 -0.00983 0.00674 0.19285 38 A12 0.06393 -0.10416 -0.04602 0.20309 39 A13 -0.01498 0.00158 0.03670 0.20711 40 A14 0.03310 0.02046 -0.01376 0.21385 41 A15 0.03010 -0.01568 -0.00653 0.23186 42 A16 -0.00924 0.01127 0.04408 0.25874 43 A17 0.01127 -0.02726 0.02339 0.26737 44 A18 -0.00203 0.01608 -0.09471 0.28651 45 A19 -0.00242 0.02344 -0.02450 0.30759 46 A20 -0.00183 -0.02095 -0.00629 0.32106 47 A21 -0.01450 0.00983 -0.02431 0.32224 48 A22 -0.00375 0.00134 -0.05006 0.32569 49 A23 0.01102 0.00857 -0.07067 0.33001 50 A24 0.01137 -0.02210 0.13114 0.34405 51 A25 0.00129 -0.01903 -0.01152 0.35585 52 A26 -0.00601 -0.00304 -0.01329 0.35789 53 A27 -0.00037 -0.05738 -0.01852 0.35822 54 A28 0.00023 -0.01866 -0.03163 0.36127 55 A29 0.00059 0.10912 -0.03713 0.36574 56 A30 0.00497 -0.03914 -0.04204 0.36828 57 A31 0.00090 0.00796 0.01519 0.43519 58 A32 -0.00213 0.02990 -0.06468 0.45606 59 A33 -0.00003 -0.04947 0.05800 0.49368 60 A34 0.00221 0.02114 0.03212 0.51364 61 A35 0.10411 -0.08435 -0.38822 0.81611 62 A36 0.01031 -0.03663 0.03873 1.01230 63 A37 0.04419 -0.02608 0.28922 1.05418 64 A38 0.00034 0.02301 0.000001000.00000 65 A39 0.01757 -0.02327 0.000001000.00000 66 A40 -0.02317 0.00511 0.000001000.00000 67 A41 0.03876 -0.00356 0.000001000.00000 68 A42 0.09559 -0.07852 0.000001000.00000 69 A43 0.02920 0.00110 0.000001000.00000 70 A44 -0.00947 -0.00421 0.000001000.00000 71 A45 -0.01873 0.00902 0.000001000.00000 72 A46 0.02556 -0.00354 0.000001000.00000 73 A47 -0.00757 0.00122 0.000001000.00000 74 A48 0.00482 -0.02611 0.000001000.00000 75 A49 0.00324 0.02686 0.000001000.00000 76 A50 -0.06768 0.01878 0.000001000.00000 77 A51 -0.03409 0.02368 0.000001000.00000 78 A52 0.01882 -0.04697 0.000001000.00000 79 D1 -0.00898 0.06988 0.000001000.00000 80 D2 -0.15768 0.23730 0.000001000.00000 81 D3 -0.05891 0.07552 0.000001000.00000 82 D4 -0.00558 -0.05065 0.000001000.00000 83 D5 -0.15428 0.11677 0.000001000.00000 84 D6 -0.05552 -0.04501 0.000001000.00000 85 D7 0.00017 -0.02468 0.000001000.00000 86 D8 0.00247 -0.11647 0.000001000.00000 87 D9 -0.00323 0.09432 0.000001000.00000 88 D10 -0.00093 0.00254 0.000001000.00000 89 D11 0.14540 -0.21887 0.000001000.00000 90 D12 0.14185 -0.12210 0.000001000.00000 91 D13 0.14285 -0.15451 0.000001000.00000 92 D14 0.00215 -0.05643 0.000001000.00000 93 D15 -0.00140 0.04034 0.000001000.00000 94 D16 -0.00040 0.00792 0.000001000.00000 95 D17 0.02940 -0.03299 0.000001000.00000 96 D18 0.02586 0.06378 0.000001000.00000 97 D19 0.02686 0.03136 0.000001000.00000 98 D20 -0.02137 -0.03363 0.000001000.00000 99 D21 0.01266 -0.02994 0.000001000.00000 100 D22 0.00989 -0.04513 0.000001000.00000 101 D23 -0.03026 0.00086 0.000001000.00000 102 D24 0.00376 0.00455 0.000001000.00000 103 D25 0.00099 -0.01063 0.000001000.00000 104 D26 -0.03888 0.03591 0.000001000.00000 105 D27 -0.00486 0.03960 0.000001000.00000 106 D28 -0.00763 0.02441 0.000001000.00000 107 D29 0.00460 -0.06300 0.000001000.00000 108 D30 0.00227 0.03083 0.000001000.00000 109 D31 0.15766 -0.18958 0.000001000.00000 110 D32 0.15533 -0.09575 0.000001000.00000 111 D33 0.07776 -0.09553 0.000001000.00000 112 D34 0.07543 -0.00170 0.000001000.00000 113 D35 -0.15462 0.14526 0.000001000.00000 114 D36 -0.14836 0.14197 0.000001000.00000 115 D37 -0.15172 0.18119 0.000001000.00000 116 D38 -0.00810 0.02345 0.000001000.00000 117 D39 -0.00184 0.02016 0.000001000.00000 118 D40 -0.00520 0.05938 0.000001000.00000 119 D41 -0.05821 0.00825 0.000001000.00000 120 D42 -0.05195 0.00496 0.000001000.00000 121 D43 -0.05531 0.04418 0.000001000.00000 122 D44 0.00260 0.02748 0.000001000.00000 123 D45 0.01917 -0.00279 0.000001000.00000 124 D46 0.00564 0.01784 0.000001000.00000 125 D47 0.00837 0.00933 0.000001000.00000 126 D48 0.02494 -0.02094 0.000001000.00000 127 D49 0.01141 -0.00031 0.000001000.00000 128 D50 0.01254 0.00814 0.000001000.00000 129 D51 0.02910 -0.02214 0.000001000.00000 130 D52 0.01557 -0.00150 0.000001000.00000 131 D53 -0.05925 0.01737 0.000001000.00000 132 D54 -0.06416 0.00513 0.000001000.00000 133 D55 -0.04661 -0.01589 0.000001000.00000 134 D56 0.00315 0.01814 0.000001000.00000 135 D57 0.00710 0.01660 0.000001000.00000 136 D58 0.00285 -0.03562 0.000001000.00000 137 D59 -0.00173 0.06344 0.000001000.00000 138 D60 0.00222 0.06191 0.000001000.00000 139 D61 -0.00204 0.00968 0.000001000.00000 140 D62 0.00680 0.05689 0.000001000.00000 141 D63 0.01075 0.05536 0.000001000.00000 142 D64 0.00650 0.00314 0.000001000.00000 143 D65 0.11850 -0.06191 0.000001000.00000 144 D66 0.06376 0.00425 0.000001000.00000 145 D67 0.03576 -0.01525 0.000001000.00000 146 D68 -0.00012 0.04864 0.000001000.00000 147 D69 0.16248 -0.10099 0.000001000.00000 148 D70 0.03417 -0.06864 0.000001000.00000 149 D71 -0.00171 -0.00475 0.000001000.00000 150 D72 0.16089 -0.15439 0.000001000.00000 151 D73 0.02460 -0.04874 0.000001000.00000 152 D74 0.00058 -0.05346 0.000001000.00000 153 D75 0.02597 -0.00281 0.000001000.00000 154 D76 0.00195 -0.00753 0.000001000.00000 155 D77 -0.00403 -0.02149 0.000001000.00000 156 D78 -0.11747 0.06783 0.000001000.00000 157 D79 0.06181 -0.01860 0.000001000.00000 158 D80 0.11368 -0.11580 0.000001000.00000 159 D81 0.00024 -0.02649 0.000001000.00000 160 D82 0.17951 -0.11292 0.000001000.00000 161 D83 -0.06306 0.04713 0.000001000.00000 162 D84 -0.17649 0.13645 0.000001000.00000 163 D85 0.00278 0.05002 0.000001000.00000 164 D86 -0.06878 0.01974 0.000001000.00000 165 D87 -0.06220 0.04783 0.000001000.00000 166 D88 -0.00064 -0.00469 0.000001000.00000 167 D89 0.00594 0.02340 0.000001000.00000 168 D90 -0.16422 0.07408 0.000001000.00000 169 D91 -0.15765 0.10217 0.000001000.00000 170 D92 -0.09507 0.09147 0.000001000.00000 171 D93 -0.00037 0.03821 0.000001000.00000 172 D94 -0.10127 0.06869 0.000001000.00000 173 D95 -0.00656 0.01543 0.000001000.00000 RFO step: Lambda0=3.540868014D-04 Lambda=-3.18218899D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.05245807 RMS(Int)= 0.00262964 Iteration 2 RMS(Cart)= 0.00256269 RMS(Int)= 0.00064339 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00064330 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55144 0.03135 0.00000 0.02305 0.02278 2.57422 R2 2.73259 -0.04166 0.00000 -0.04111 -0.04098 2.69161 R3 2.05607 -0.00074 0.00000 0.00009 0.00009 2.05616 R4 2.05659 -0.00229 0.00000 0.00152 0.00152 2.05811 R5 2.92271 0.00467 0.00000 0.01107 0.01021 2.93292 R6 3.81094 0.23515 0.00000 0.12751 0.12748 3.93842 R7 2.54176 0.03460 0.00000 0.02821 0.02860 2.57036 R8 2.05774 -0.00139 0.00000 -0.00116 -0.00116 2.05658 R9 2.86995 0.01991 0.00000 0.00916 0.00971 2.87967 R10 3.94359 0.13934 0.00000 0.02326 0.02349 3.96707 R11 2.05483 -0.00070 0.00000 -0.00076 -0.00076 2.05407 R12 2.03037 0.11784 0.00000 0.01679 0.01636 2.04673 R13 2.07866 0.00244 0.00000 0.00216 0.00216 2.08082 R14 2.95350 -0.01833 0.00000 0.00055 -0.00035 2.95314 R15 3.12568 0.17260 0.00000 0.08376 0.08457 3.21025 R16 2.04862 -0.05963 0.00000 -0.00751 -0.00751 2.04111 R17 2.07889 0.00232 0.00000 -0.00029 -0.00029 2.07861 R18 2.77609 -0.00131 0.00000 -0.01543 -0.01525 2.76084 R19 2.59803 0.07645 0.00000 -0.01955 -0.01883 2.57920 R20 2.24318 0.05828 0.00000 0.01506 0.01506 2.25824 R21 2.55505 0.04725 0.00000 0.02369 0.02394 2.57898 R22 2.04312 -0.00664 0.00000 -0.00363 -0.00363 2.03948 R23 2.78149 -0.02711 0.00000 -0.01206 -0.01228 2.76920 R24 2.04237 -0.00740 0.00000 -0.00269 -0.00269 2.03968 R25 2.63129 0.02635 0.00000 0.02337 0.02265 2.65394 R26 2.24140 0.07021 0.00000 0.00858 0.00858 2.24998 A1 2.13178 -0.01082 0.00000 -0.00566 -0.00611 2.12567 A2 2.08842 0.00514 0.00000 -0.00125 -0.00102 2.08740 A3 2.06296 0.00569 0.00000 0.00691 0.00714 2.07010 A4 2.09345 -0.00766 0.00000 -0.01336 -0.01307 2.08038 A5 2.16340 0.01722 0.00000 0.02319 0.02278 2.18618 A6 1.26652 0.01808 0.00000 0.01770 0.01725 1.28377 A7 2.02337 -0.01269 0.00000 -0.01155 -0.01168 2.01169 A8 1.91778 -0.01628 0.00000 -0.00998 -0.00956 1.90822 A9 1.62261 0.03789 0.00000 0.01759 0.01736 1.63997 A10 2.10015 -0.01563 0.00000 -0.00315 -0.00271 2.09744 A11 2.16070 0.00331 0.00000 0.00884 0.00740 2.16811 A12 1.27345 0.02546 0.00000 0.05031 0.05025 1.32369 A13 2.02057 0.01060 0.00000 -0.00812 -0.00794 2.01263 A14 1.95823 -0.04093 0.00000 -0.03746 -0.03778 1.92045 A15 1.56370 0.03612 0.00000 0.02278 0.02279 1.58650 A16 2.10075 -0.00309 0.00000 -0.00996 -0.00988 2.09087 A17 2.07181 0.00161 0.00000 0.01193 0.01166 2.08347 A18 2.11063 0.00147 0.00000 -0.00200 -0.00226 2.10837 A19 1.84136 -0.03558 0.00000 0.00064 0.00046 1.84182 A20 1.87999 0.01047 0.00000 -0.00573 -0.00533 1.87466 A21 2.03909 -0.00114 0.00000 0.00305 0.00283 2.04192 A22 1.87316 0.02355 0.00000 -0.00761 -0.00734 1.86582 A23 1.92470 0.03035 0.00000 0.02447 0.02408 1.94879 A24 1.89844 -0.02504 0.00000 -0.01576 -0.01593 1.88251 A25 1.80598 0.10038 0.00000 0.00632 0.00616 1.81214 A26 1.96556 -0.01043 0.00000 -0.02476 -0.02423 1.94133 A27 1.91906 0.00339 0.00000 -0.12553 -0.12319 1.79587 A28 1.88356 0.01886 0.00000 0.01170 0.01077 1.89432 A29 1.89058 -0.00150 0.00000 0.15693 0.15571 2.04628 A30 1.92977 0.01329 0.00000 -0.01936 -0.01989 1.90988 A31 1.87326 -0.02446 0.00000 -0.00097 -0.00483 1.86843 A32 1.88552 0.01426 0.00000 0.02310 0.02094 1.90645 A33 2.27642 -0.01631 0.00000 -0.01576 -0.01526 2.26116 A34 2.12072 0.00183 0.00000 -0.00887 -0.00837 2.11235 A35 1.29083 0.10653 0.00000 0.06110 0.06123 1.35206 A36 1.95052 -0.04052 0.00000 -0.01451 -0.01404 1.93648 A37 1.49053 -0.00116 0.00000 0.01235 0.01226 1.50279 A38 1.87834 -0.01771 0.00000 -0.01389 -0.01487 1.86347 A39 2.14136 0.01239 0.00000 0.00476 0.00389 2.14525 A40 2.26297 0.00341 0.00000 0.00713 0.00701 2.26999 A41 1.93404 -0.01973 0.00000 -0.02019 -0.02037 1.91367 A42 1.34948 0.04431 0.00000 0.03130 0.03191 1.38140 A43 1.44414 -0.00529 0.00000 0.01030 0.01051 1.45465 A44 1.88638 0.01532 0.00000 -0.00047 -0.00059 1.88579 A45 2.26339 0.00430 0.00000 0.00129 0.00152 2.26491 A46 2.13329 -0.01999 0.00000 -0.00121 -0.00162 2.13167 A47 1.86914 0.02006 0.00000 0.00214 0.00083 1.86998 A48 2.26189 -0.02346 0.00000 0.00036 0.00091 2.26279 A49 2.14900 0.00399 0.00000 -0.00451 -0.00405 2.14496 A50 2.23386 -0.06450 0.00000 0.01978 0.01988 2.25375 A51 0.92463 0.06712 0.00000 0.04806 0.04789 0.97252 A52 1.90335 -0.03410 0.00000 -0.01725 -0.01838 1.88497 D1 3.13626 0.00968 0.00000 0.00323 0.00345 3.13971 D2 -0.09135 -0.03639 0.00000 -0.02240 -0.02238 -0.11373 D3 1.33293 0.01791 0.00000 0.00325 0.00343 1.33636 D4 0.00281 0.00786 0.00000 0.00221 0.00233 0.00514 D5 3.05839 -0.03820 0.00000 -0.02342 -0.02350 3.03489 D6 -1.80052 0.01610 0.00000 0.00223 0.00231 -1.79821 D7 0.00782 -0.01420 0.00000 -0.03488 -0.03509 -0.02727 D8 -3.13270 -0.00613 0.00000 -0.00349 -0.00339 -3.13609 D9 3.14138 -0.01242 0.00000 -0.03392 -0.03402 3.10737 D10 0.00086 -0.00435 0.00000 -0.00253 -0.00231 -0.00145 D11 0.09203 0.05797 0.00000 0.04316 0.04346 0.13549 D12 2.20217 0.05142 0.00000 0.13837 0.13859 2.34076 D13 -2.04293 0.03478 0.00000 0.07542 0.07637 -1.96657 D14 -3.13242 0.01374 0.00000 0.01830 0.01838 -3.11404 D15 -1.02229 0.00720 0.00000 0.11351 0.11351 -0.90877 D16 1.01579 -0.00944 0.00000 0.05056 0.05129 1.06709 D17 -1.14590 0.01268 0.00000 0.01349 0.01377 -1.13213 D18 0.96424 0.00614 0.00000 0.10871 0.10890 1.07314 D19 3.00232 -0.01051 0.00000 0.04575 0.04668 3.04900 D20 -2.91821 -0.01496 0.00000 -0.01339 -0.01202 -2.93024 D21 -1.12109 0.01044 0.00000 -0.00468 -0.00487 -1.12596 D22 1.16691 0.00390 0.00000 0.00535 0.00499 1.17191 D23 1.33543 -0.01400 0.00000 -0.00510 -0.00383 1.33160 D24 3.13255 0.01140 0.00000 0.00360 0.00332 3.13588 D25 -0.86263 0.00486 0.00000 0.01364 0.01319 -0.84944 D26 -0.74101 -0.01263 0.00000 0.00235 0.00385 -0.73716 D27 1.05611 0.01277 0.00000 0.01105 0.01100 1.06711 D28 -2.93907 0.00623 0.00000 0.02109 0.02087 -2.91821 D29 3.14159 0.00371 0.00000 0.01843 0.01863 -3.12297 D30 -0.00110 -0.00455 0.00000 -0.01366 -0.01352 -0.01463 D31 0.06654 0.03564 0.00000 0.06445 0.06461 0.13114 D32 -3.07615 0.02739 0.00000 0.03236 0.03245 -3.04370 D33 -1.28853 -0.02853 0.00000 0.00131 0.00147 -1.28706 D34 1.85196 -0.03678 0.00000 -0.03078 -0.03069 1.82128 D35 -2.20081 -0.01980 0.00000 -0.07262 -0.07194 -2.27275 D36 2.08583 -0.03444 0.00000 -0.06166 -0.06141 2.02442 D37 -0.05561 -0.00893 0.00000 -0.03833 -0.03814 -0.09374 D38 1.00455 0.01172 0.00000 -0.02866 -0.02813 0.97643 D39 -0.99199 -0.00292 0.00000 -0.01769 -0.01760 -1.00959 D40 -3.13342 0.02258 0.00000 0.00564 0.00567 -3.12775 D41 -0.99543 0.03668 0.00000 0.00342 0.00429 -0.99114 D42 -2.99197 0.02204 0.00000 0.01438 0.01481 -2.97716 D43 1.14978 0.04754 0.00000 0.03771 0.03809 1.18787 D44 1.06078 0.00313 0.00000 -0.01250 -0.01141 1.04937 D45 2.88923 0.03704 0.00000 0.00012 0.00072 2.88995 D46 -1.20480 0.00352 0.00000 -0.01485 -0.01398 -1.21879 D47 3.09319 -0.00047 0.00000 0.00455 0.00474 3.09793 D48 -1.36155 0.03345 0.00000 0.01718 0.01687 -1.34468 D49 0.82760 -0.00008 0.00000 0.00220 0.00217 0.82977 D50 -1.13367 0.01924 0.00000 -0.00172 -0.00177 -1.13543 D51 0.69478 0.05315 0.00000 0.01091 0.01036 0.70514 D52 2.88393 0.01963 0.00000 -0.00407 -0.00434 2.87959 D53 1.82934 -0.07262 0.00000 -0.04162 -0.04204 1.78730 D54 -2.45258 -0.06687 0.00000 -0.05126 -0.05115 -2.50373 D55 -0.38725 -0.06630 0.00000 -0.06113 -0.06142 -0.44867 D56 -0.02012 -0.03377 0.00000 -0.01351 -0.01343 -0.03355 D57 -2.14647 -0.03025 0.00000 0.05181 0.05360 -2.09287 D58 2.08859 -0.00732 0.00000 -0.02921 -0.02929 2.05931 D59 2.08144 -0.05771 0.00000 0.00920 0.00914 2.09058 D60 -0.04491 -0.05419 0.00000 0.07453 0.07618 0.03126 D61 -2.09303 -0.03126 0.00000 -0.00650 -0.00671 -2.09975 D62 -2.15199 -0.02659 0.00000 0.00471 0.00439 -2.14760 D63 2.00485 -0.02306 0.00000 0.07003 0.07142 2.07627 D64 -0.04327 -0.00013 0.00000 -0.01099 -0.01147 -0.05474 D65 -0.34351 0.07118 0.00000 0.00096 0.00074 -0.34278 D66 -1.84404 0.01410 0.00000 0.00279 0.00294 -1.84110 D67 1.85708 -0.06227 0.00000 -0.08186 -0.08171 1.77537 D68 -0.03243 -0.04804 0.00000 -0.08375 -0.08409 -0.11652 D69 3.14028 0.01052 0.00000 -0.02223 -0.02291 3.11737 D70 -1.24930 -0.05503 0.00000 -0.03040 -0.02995 -1.27926 D71 -3.13881 -0.04080 0.00000 -0.03229 -0.03233 3.11204 D72 0.03390 0.01777 0.00000 0.02923 0.02885 0.06274 D73 -0.94409 -0.02387 0.00000 0.05698 0.05808 -0.88601 D74 0.05799 0.04319 0.00000 0.10416 0.10425 0.16224 D75 2.16607 -0.03081 0.00000 0.01079 0.01128 2.17735 D76 -3.11504 0.03625 0.00000 0.05797 0.05745 -3.05758 D77 0.05849 -0.02046 0.00000 -0.00056 -0.00076 0.05773 D78 -1.38907 -0.06916 0.00000 -0.02934 -0.02993 -1.41900 D79 1.76953 -0.04327 0.00000 -0.00357 -0.00356 1.76597 D80 1.44280 0.08106 0.00000 0.05854 0.05807 1.50087 D81 -0.00475 0.03236 0.00000 0.02976 0.02890 0.02415 D82 -3.12934 0.05825 0.00000 0.05553 0.05527 -3.07407 D83 -1.73281 0.01721 0.00000 -0.00881 -0.00917 -1.74198 D84 3.10282 -0.03149 0.00000 -0.03759 -0.03834 3.06448 D85 -0.02177 -0.00560 0.00000 -0.01182 -0.01197 -0.03374 D86 -1.84590 0.00532 0.00000 0.04511 0.04507 -1.80083 D87 1.21105 0.01397 0.00000 0.01796 0.01816 1.22921 D88 0.03972 -0.00562 0.00000 0.03222 0.03238 0.07211 D89 3.09667 0.00303 0.00000 0.00507 0.00547 3.10215 D90 -3.11734 -0.02893 0.00000 0.00881 0.00849 -3.10885 D91 -0.06039 -0.02028 0.00000 -0.01834 -0.01842 -0.07881 D92 2.09898 -0.08738 0.00000 -0.05283 -0.05229 2.04669 D93 -0.06039 -0.02353 0.00000 -0.08509 -0.08437 -0.14477 D94 -0.96475 -0.09361 0.00000 -0.02812 -0.02790 -0.99264 D95 -3.12412 -0.02977 0.00000 -0.06038 -0.05998 3.09909 Item Value Threshold Converged? Maximum Force 0.235152 0.000450 NO RMS Force 0.042208 0.000300 NO Maximum Displacement 0.303486 0.001800 NO RMS Displacement 0.052874 0.001200 NO Predicted change in Energy=-1.275221D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542060 3.762844 -0.921452 2 6 0 -0.359336 3.813577 -1.595414 3 6 0 -0.439293 3.481679 1.202029 4 6 0 -1.593316 3.611502 0.493894 5 1 0 -2.477870 3.832652 -1.472167 6 1 0 -0.369476 3.928487 -2.678394 7 1 0 -0.472027 3.348303 2.281625 8 1 0 -2.559031 3.570547 0.991096 9 6 0 0.954098 3.648184 0.608001 10 1 0 1.510519 2.774505 0.924466 11 1 0 1.418957 4.518316 1.097135 12 6 0 1.045485 3.861575 -0.937397 13 1 0 1.602762 3.131118 -1.505296 14 1 0 1.495590 4.843476 -1.145168 15 6 0 0.716486 1.814303 -1.549944 16 6 0 -0.676988 1.811577 -1.111005 17 6 0 -0.663460 1.628617 0.241348 18 6 0 0.734092 1.547516 0.674552 19 8 0 1.532410 1.785002 -0.456219 20 1 0 -1.508307 1.853606 -1.797969 21 1 0 -1.485878 1.512449 0.930647 22 8 0 1.167015 1.917197 -2.651980 23 8 0 1.184093 1.428650 1.770447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362216 0.000000 3 C 2.409216 2.818198 0.000000 4 C 1.424337 2.434902 1.360176 0.000000 5 H 1.088072 2.122201 3.380873 2.167196 0.000000 6 H 2.118781 1.089106 3.906687 3.414919 2.430945 7 H 3.402429 3.906483 1.088296 2.126628 4.283568 8 H 2.174637 3.404079 2.132060 1.086965 2.478497 9 C 2.929706 2.570507 1.523855 2.550232 4.017404 10 H 3.701684 3.305424 2.092583 3.243416 4.771873 11 H 3.662383 3.302848 2.130425 3.203123 4.717702 12 C 2.589477 1.552035 2.631736 3.012374 3.563825 13 H 3.260346 2.079351 3.409178 3.800321 4.140628 14 H 3.231893 2.168909 3.332807 3.707509 4.113038 15 C 3.048416 2.270806 3.418966 3.569647 3.779377 16 C 2.142830 2.084121 2.862842 2.579745 2.730999 17 C 2.584369 2.870581 2.099285 2.204596 3.329562 18 C 3.554684 3.388712 2.322940 3.116007 4.488535 19 O 3.685195 2.998597 3.084820 3.742857 4.615990 20 H 2.101097 2.280932 3.576787 2.889647 2.227739 21 H 2.915083 3.597955 2.246521 2.146700 3.484381 22 O 3.706781 2.653740 4.458836 4.515154 4.283236 23 O 4.486278 4.404438 2.678322 3.756119 5.450114 6 7 8 9 10 6 H 0.000000 7 H 4.994889 0.000000 8 H 4.288056 2.463827 0.000000 9 C 3.553986 2.219184 3.534808 0.000000 10 H 4.224530 2.470144 4.147211 1.083083 0.000000 11 H 4.219124 2.519477 4.090708 1.101124 1.754729 12 C 2.244474 3.595607 4.098331 1.562735 2.205564 13 H 2.429337 4.323504 4.872944 2.270275 2.457524 14 H 2.581949 4.224922 4.756461 2.189872 2.926474 15 C 2.631062 4.294955 4.502253 2.841884 2.770412 16 C 2.651901 3.730077 3.324889 2.998091 3.139356 17 C 3.728367 2.675201 2.815386 2.613346 2.550665 18 C 4.257832 2.698192 3.877823 2.113205 1.473362 19 O 3.626260 3.735969 4.692843 2.222264 1.698790 20 H 2.525315 4.466664 3.439591 3.882350 4.168095 21 H 4.484281 2.494674 2.321870 3.258673 3.251341 22 O 2.531164 5.392122 5.467082 3.697178 3.693770 23 O 5.334318 2.586330 4.382475 2.516050 1.622825 11 12 13 14 15 11 H 0.000000 12 C 2.170278 0.000000 13 H 2.954784 1.080109 0.000000 14 H 2.267051 1.099951 1.753097 0.000000 15 C 3.848659 2.162124 1.587917 3.153845 0.000000 16 C 4.073733 2.683197 2.663440 3.730104 1.460974 17 C 3.663221 3.048940 3.231723 4.113300 2.268801 18 C 3.077867 2.837290 2.830922 3.841173 2.240507 19 O 3.145915 2.186500 1.708081 3.135326 1.364854 20 H 4.904200 3.360711 3.375862 4.288225 2.238920 21 H 4.183423 3.926294 4.253658 4.928885 3.330894 22 O 4.570028 2.595221 1.725793 3.307802 1.195009 23 O 3.170890 3.642905 3.715396 4.500986 3.375260 16 17 18 19 20 16 C 0.000000 17 C 1.364740 0.000000 18 C 2.291089 1.465399 0.000000 19 O 2.304537 2.309307 1.404406 0.000000 20 H 1.079249 2.218829 3.351926 3.324298 0.000000 21 H 2.216332 1.079352 2.234968 3.332829 2.749953 22 O 2.405433 3.435879 3.374893 2.229878 2.809044 23 O 3.451524 2.406571 1.190636 2.281743 4.490345 21 22 23 21 H 0.000000 22 O 4.476258 0.000000 23 O 2.800184 4.449363 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538427 2.064375 -0.206811 2 6 0 1.297002 1.169793 0.485951 3 6 0 -1.513791 0.973892 0.428462 4 6 0 -0.883458 1.983909 -0.229280 5 1 0 1.024040 2.861384 -0.766147 6 1 0 2.381405 1.270023 0.472651 7 1 0 -2.598988 0.896568 0.400953 8 1 0 -1.449951 2.715735 -0.799376 9 6 0 -0.812854 -0.019350 1.347315 10 1 0 -1.140215 -0.998388 1.019611 11 1 0 -1.214833 0.129768 2.361540 12 6 0 0.745081 0.069615 1.431364 13 1 0 1.306841 -0.804838 1.137439 14 1 0 1.042587 0.312737 2.462031 15 6 0 1.209547 -0.899722 -0.444652 16 6 0 0.672774 0.196255 -1.247867 17 6 0 -0.683644 0.046438 -1.262006 18 6 0 -1.019934 -1.121719 -0.443645 19 8 0 0.177123 -1.588144 0.123679 20 1 0 1.299859 0.896223 -1.778514 21 1 0 -1.435641 0.614807 -1.787798 22 8 0 2.345126 -1.172262 -0.191216 23 8 0 -2.086000 -1.573960 -0.166884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2870989 1.2105061 0.8806352 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 888.7593774230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.07D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999503 0.030411 -0.000571 -0.008226 Ang= 3.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.391614665 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D+02 7.20D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.99D+01 6.59D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.14D-01 1.14D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.00D-03 8.00D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.92D-06 3.01D-04. 67 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.61D-09 9.95D-06. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.52D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 4.47D-15 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 420 with 72 vectors. Isotropic polarizability for W= 0.000000 101.96 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. Calling FoFJK, ICntrl= 100127 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 -0.030583324 0.067359568 0.032106360 2 6 0.017140072 0.023788133 0.010169233 3 6 0.007935337 0.021792184 -0.008916687 4 6 -0.023555566 0.068807641 -0.016250917 5 1 0.000734312 -0.001785215 -0.000542184 6 1 0.000326003 -0.004974935 0.001024255 7 1 0.000842048 -0.004641594 -0.001539994 8 1 0.000516295 -0.002221929 -0.000101423 9 6 0.003359281 0.082964626 0.003319343 10 1 0.026847766 0.082550129 0.012411116 11 1 -0.002476551 0.001185342 0.002729129 12 6 -0.030481632 0.079126336 0.007048959 13 1 0.026675919 0.062175020 0.009638980 14 1 -0.005237135 0.003108615 -0.001428582 15 6 -0.031548559 -0.074479120 -0.016414360 16 6 0.015491522 -0.039882827 -0.030133656 17 6 0.017051475 -0.049069175 0.026271165 18 6 -0.046004307 -0.077902872 -0.022049920 19 8 0.015830284 -0.112986695 0.000928898 20 1 0.005713892 -0.025070771 -0.000937142 21 1 0.005221023 -0.023672011 -0.005860927 22 8 0.010372114 -0.025819943 -0.038596093 23 8 0.015829730 -0.050350507 0.037124446 ------------------------------------------------------------------- Cartesian Forces: Max 0.112986695 RMS 0.034598354 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.169682392 RMS 0.029930749 Search for a saddle point. Step number 6 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 0 0 0 0 0 Eigenvalues --- -0.03205 -0.00574 0.00462 0.00958 0.01347 Eigenvalues --- 0.01404 0.01550 0.01635 0.01781 0.02098 Eigenvalues --- 0.02251 0.02448 0.02778 0.03320 0.03352 Eigenvalues --- 0.03389 0.03758 0.03941 0.04699 0.05153 Eigenvalues --- 0.05400 0.05436 0.05659 0.05685 0.06477 Eigenvalues --- 0.07104 0.07968 0.10161 0.10725 0.11398 Eigenvalues --- 0.12249 0.12499 0.13547 0.14714 0.16060 Eigenvalues --- 0.17407 0.18567 0.19219 0.20242 0.20869 Eigenvalues --- 0.23154 0.24976 0.26129 0.28707 0.30171 Eigenvalues --- 0.31560 0.31971 0.32451 0.32627 0.33174 Eigenvalues --- 0.35590 0.35733 0.35902 0.35944 0.37254 Eigenvalues --- 0.37338 0.38153 0.43626 0.46968 0.47944 Eigenvalues --- 0.66535 0.96675 0.982211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D11 D31 1 0.47412 0.38431 0.22714 -0.20749 -0.19302 D37 D13 D12 D35 D36 1 0.18700 -0.16811 -0.16652 0.15965 0.15333 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03869 -0.10136 0.00433 -0.03205 2 R2 -0.04861 0.13049 0.00260 -0.00574 3 R3 -0.00041 -0.00047 0.01095 0.00462 4 R4 0.00113 0.00232 -0.00675 0.00958 5 R5 0.01082 -0.02604 0.00238 0.01347 6 R6 -0.45618 0.47412 -0.00738 0.01404 7 R7 0.03889 -0.09190 -0.00057 0.01550 8 R8 0.00131 0.00084 0.00060 0.01635 9 R9 0.00242 -0.00298 0.00553 0.01781 10 R10 -0.41620 0.38431 0.01865 0.02098 11 R11 -0.00017 0.00090 -0.00562 0.02251 12 R12 0.01087 -0.00582 -0.00658 0.02448 13 R13 -0.00200 0.00007 -0.00332 0.02778 14 R14 -0.00966 0.02805 -0.00087 0.03320 15 R15 0.21437 -0.00265 -0.00140 0.03352 16 R16 0.00323 0.00337 0.00627 0.03389 17 R17 -0.00175 0.00128 0.00633 0.03758 18 R18 -0.00133 -0.03413 0.01000 0.03941 19 R19 0.00710 -0.00446 -0.00914 0.04699 20 R20 0.00056 0.00446 0.00022 0.05153 21 R21 0.06986 -0.09917 -0.00218 0.05400 22 R22 0.00435 -0.00246 -0.00256 0.05436 23 R23 0.01247 -0.00237 0.00149 0.05659 24 R24 0.00432 -0.00164 -0.00988 0.05685 25 R25 0.01892 0.01617 0.00902 0.06477 26 R26 0.00152 -0.00168 0.04094 0.07104 27 A1 -0.01103 -0.00205 0.00785 0.07968 28 A2 0.00003 0.01706 -0.00178 0.10161 29 A3 0.01099 -0.01439 -0.02251 0.10725 30 A4 -0.00597 0.00936 -0.00949 0.11398 31 A5 -0.00020 0.01685 -0.00106 0.12249 32 A6 0.07405 -0.11515 -0.01325 0.12499 33 A7 -0.00696 -0.01145 -0.02243 0.13547 34 A8 0.00825 0.03593 -0.01479 0.14714 35 A9 0.03555 -0.04324 0.06855 0.16060 36 A10 -0.00848 0.01434 -0.03893 0.17407 37 A11 0.00845 -0.00589 -0.00763 0.18567 38 A12 0.05933 -0.10334 -0.08721 0.19219 39 A13 -0.01336 0.00407 -0.00248 0.20242 40 A14 0.03556 0.02041 0.02733 0.20869 41 A15 0.02924 -0.02739 0.03639 0.23154 42 A16 -0.00840 0.01452 -0.06418 0.24976 43 A17 0.01009 -0.02564 -0.05408 0.26129 44 A18 -0.00164 0.01361 -0.04875 0.28707 45 A19 -0.00119 0.02143 0.04873 0.30171 46 A20 -0.00127 -0.02149 0.03043 0.31560 47 A21 -0.01501 0.00945 0.00770 0.31971 48 A22 -0.00310 0.00515 -0.06615 0.32451 49 A23 0.00795 0.00254 0.02712 0.32627 50 A24 0.01274 -0.01766 0.05830 0.33174 51 A25 -0.00056 -0.00453 -0.00245 0.35590 52 A26 -0.00302 0.00694 0.00423 0.35733 53 A27 0.01443 -0.01028 -0.00782 0.35902 54 A28 -0.00148 -0.01924 -0.00492 0.35944 55 A29 -0.01739 0.03597 -0.02077 0.37254 56 A30 0.00693 -0.02521 -0.02476 0.37338 57 A31 0.00143 0.00953 0.05505 0.38153 58 A32 -0.00368 0.01874 0.04921 0.43626 59 A33 0.00142 -0.02694 0.02150 0.46968 60 A34 0.00283 0.01211 0.03282 0.47944 61 A35 0.10017 -0.09281 0.30212 0.66535 62 A36 0.01044 -0.02485 0.03706 0.96675 63 A37 0.04506 -0.02988 0.11195 0.98221 64 A38 0.00091 0.01986 0.000001000.00000 65 A39 0.01023 -0.01590 0.000001000.00000 66 A40 -0.02651 0.01048 0.000001000.00000 67 A41 0.03869 -0.01269 0.000001000.00000 68 A42 0.09340 -0.08151 0.000001000.00000 69 A43 0.03055 -0.01783 0.000001000.00000 70 A44 -0.00862 0.00468 0.000001000.00000 71 A45 -0.02008 0.00788 0.000001000.00000 72 A46 0.02198 -0.00790 0.000001000.00000 73 A47 -0.00722 0.00582 0.000001000.00000 74 A48 0.00450 -0.01570 0.000001000.00000 75 A49 0.00372 0.01364 0.000001000.00000 76 A50 -0.07451 0.00449 0.000001000.00000 77 A51 -0.03863 0.01711 0.000001000.00000 78 A52 0.02067 -0.03596 0.000001000.00000 79 D1 -0.00864 0.06101 0.000001000.00000 80 D2 -0.15765 0.22714 0.000001000.00000 81 D3 -0.05657 0.07907 0.000001000.00000 82 D4 -0.00630 -0.04305 0.000001000.00000 83 D5 -0.15531 0.12308 0.000001000.00000 84 D6 -0.05423 -0.02499 0.000001000.00000 85 D7 0.00348 -0.01731 0.000001000.00000 86 D8 0.00169 -0.10390 0.000001000.00000 87 D9 0.00113 0.08587 0.000001000.00000 88 D10 -0.00067 -0.00072 0.000001000.00000 89 D11 0.14296 -0.20749 0.000001000.00000 90 D12 0.12950 -0.16652 0.000001000.00000 91 D13 0.13721 -0.16811 0.000001000.00000 92 D14 -0.00082 -0.04604 0.000001000.00000 93 D15 -0.01428 -0.00507 0.000001000.00000 94 D16 -0.00657 -0.00667 0.000001000.00000 95 D17 0.02602 -0.03183 0.000001000.00000 96 D18 0.01256 0.00914 0.000001000.00000 97 D19 0.02026 0.00755 0.000001000.00000 98 D20 -0.01917 -0.02027 0.000001000.00000 99 D21 0.01450 -0.02704 0.000001000.00000 100 D22 0.00833 -0.03522 0.000001000.00000 101 D23 -0.02975 0.00382 0.000001000.00000 102 D24 0.00393 -0.00295 0.000001000.00000 103 D25 -0.00225 -0.01112 0.000001000.00000 104 D26 -0.03990 0.02555 0.000001000.00000 105 D27 -0.00622 0.01878 0.000001000.00000 106 D28 -0.01240 0.01061 0.000001000.00000 107 D29 0.00169 -0.05248 0.000001000.00000 108 D30 0.00373 0.03462 0.000001000.00000 109 D31 0.15254 -0.19302 0.000001000.00000 110 D32 0.15458 -0.10592 0.000001000.00000 111 D33 0.07555 -0.08545 0.000001000.00000 112 D34 0.07759 0.00165 0.000001000.00000 113 D35 -0.14855 0.15965 0.000001000.00000 114 D36 -0.14391 0.15333 0.000001000.00000 115 D37 -0.14944 0.18700 0.000001000.00000 116 D38 -0.00451 0.02464 0.000001000.00000 117 D39 0.00012 0.01831 0.000001000.00000 118 D40 -0.00541 0.05198 0.000001000.00000 119 D41 -0.05690 0.01499 0.000001000.00000 120 D42 -0.05226 0.00866 0.000001000.00000 121 D43 -0.05780 0.04233 0.000001000.00000 122 D44 0.00335 0.01467 0.000001000.00000 123 D45 0.01992 -0.00494 0.000001000.00000 124 D46 0.00795 0.01465 0.000001000.00000 125 D47 0.00751 -0.00089 0.000001000.00000 126 D48 0.02409 -0.02050 0.000001000.00000 127 D49 0.01212 -0.00091 0.000001000.00000 128 D50 0.01264 -0.00372 0.000001000.00000 129 D51 0.02922 -0.02333 0.000001000.00000 130 D52 0.01724 -0.00375 0.000001000.00000 131 D53 -0.05705 0.02906 0.000001000.00000 132 D54 -0.06041 0.01676 0.000001000.00000 133 D55 -0.04249 -0.00006 0.000001000.00000 134 D56 0.00522 0.00748 0.000001000.00000 135 D57 0.00079 -0.00998 0.000001000.00000 136 D58 0.00599 -0.02850 0.000001000.00000 137 D59 -0.00143 0.04630 0.000001000.00000 138 D60 -0.00586 0.02885 0.000001000.00000 139 D61 -0.00066 0.01033 0.000001000.00000 140 D62 0.00710 0.04320 0.000001000.00000 141 D63 0.00267 0.02574 0.000001000.00000 142 D64 0.00786 0.00722 0.000001000.00000 143 D65 0.11879 -0.04661 0.000001000.00000 144 D66 0.06613 -0.00460 0.000001000.00000 145 D67 0.04499 0.00419 0.000001000.00000 146 D68 0.00971 0.05563 0.000001000.00000 147 D69 0.16919 -0.09361 0.000001000.00000 148 D70 0.03724 -0.04969 0.000001000.00000 149 D71 0.00196 0.00174 0.000001000.00000 150 D72 0.16144 -0.14750 0.000001000.00000 151 D73 0.01666 -0.07271 0.000001000.00000 152 D74 -0.01076 -0.07804 0.000001000.00000 153 D75 0.02359 -0.02657 0.000001000.00000 154 D76 -0.00383 -0.03190 0.000001000.00000 155 D77 -0.00427 -0.00697 0.000001000.00000 156 D78 -0.11570 0.08502 0.000001000.00000 157 D79 0.06291 -0.03920 0.000001000.00000 158 D80 0.10896 -0.10855 0.000001000.00000 159 D81 -0.00247 -0.01657 0.000001000.00000 160 D82 0.17614 -0.14079 0.000001000.00000 161 D83 -0.06318 0.05335 0.000001000.00000 162 D84 -0.17461 0.14533 0.000001000.00000 163 D85 0.00400 0.02111 0.000001000.00000 164 D86 -0.07344 0.00933 0.000001000.00000 165 D87 -0.06313 0.04889 0.000001000.00000 166 D88 -0.00541 -0.02749 0.000001000.00000 167 D89 0.00489 0.01207 0.000001000.00000 168 D90 -0.16871 0.08570 0.000001000.00000 169 D91 -0.15841 0.12526 0.000001000.00000 170 D92 -0.09010 0.09292 0.000001000.00000 171 D93 0.00944 0.06720 0.000001000.00000 172 D94 -0.09968 0.05892 0.000001000.00000 173 D95 -0.00014 0.03320 0.000001000.00000 RFO step: Lambda0=5.751611040D-04 Lambda=-2.22526270D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.04192667 RMS(Int)= 0.00163526 Iteration 2 RMS(Cart)= 0.00199413 RMS(Int)= 0.00053944 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00053944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57422 0.02063 0.00000 0.02000 0.02003 2.59424 R2 2.69161 -0.02859 0.00000 -0.01637 -0.01673 2.67488 R3 2.05616 -0.00047 0.00000 0.00030 0.00030 2.05646 R4 2.05811 -0.00154 0.00000 -0.00193 -0.00193 2.05618 R5 2.93292 -0.00164 0.00000 0.00163 0.00131 2.93423 R6 3.93842 0.16968 0.00000 -0.00790 -0.00807 3.93035 R7 2.57036 0.02360 0.00000 0.00215 0.00175 2.57211 R8 2.05658 -0.00099 0.00000 0.00034 0.00034 2.05692 R9 2.87967 0.01249 0.00000 -0.01018 -0.00987 2.86979 R10 3.96707 0.11141 0.00000 0.21960 0.22031 4.18738 R11 2.05407 -0.00042 0.00000 -0.00024 -0.00024 2.05382 R12 2.04673 0.07449 0.00000 0.02127 0.02084 2.06757 R13 2.08082 0.00111 0.00000 -0.00131 -0.00131 2.07951 R14 2.95314 -0.01562 0.00000 -0.01027 -0.01101 2.94213 R15 3.21025 0.13263 0.00000 0.11656 0.11720 3.32745 R16 2.04111 -0.03334 0.00000 -0.00754 -0.00754 2.03357 R17 2.07861 0.00090 0.00000 -0.00178 -0.00178 2.07683 R18 2.76084 0.00241 0.00000 0.03421 0.03452 2.79536 R19 2.57920 0.05245 0.00000 0.00689 0.00707 2.58627 R20 2.25824 0.03727 0.00000 0.00360 0.00360 2.26184 R21 2.57898 0.03313 0.00000 0.01828 0.01934 2.59833 R22 2.03948 -0.00479 0.00000 -0.00086 -0.00086 2.03863 R23 2.76920 -0.01840 0.00000 -0.03718 -0.03732 2.73188 R24 2.03968 -0.00517 0.00000 -0.00449 -0.00449 2.03519 R25 2.65394 0.01832 0.00000 0.02096 0.01982 2.67377 R26 2.24998 0.04519 0.00000 0.01079 0.01079 2.26077 A1 2.12567 -0.00851 0.00000 0.00148 0.00138 2.12704 A2 2.08740 0.00359 0.00000 -0.00307 -0.00327 2.08413 A3 2.07010 0.00492 0.00000 0.00139 0.00119 2.07129 A4 2.08038 -0.00545 0.00000 0.00325 0.00319 2.08358 A5 2.18618 0.01015 0.00000 -0.02102 -0.02277 2.16341 A6 1.28377 0.01829 0.00000 0.04876 0.04959 1.33336 A7 2.01169 -0.00762 0.00000 0.01116 0.01073 2.02242 A8 1.90822 -0.01324 0.00000 -0.03120 -0.03113 1.87708 A9 1.63997 0.02259 0.00000 0.03241 0.03305 1.67302 A10 2.09744 -0.01057 0.00000 -0.01083 -0.01080 2.08664 A11 2.16811 0.00141 0.00000 0.00927 0.00901 2.17711 A12 1.32369 0.02317 0.00000 0.01454 0.01470 1.33839 A13 2.01263 0.00688 0.00000 0.00160 0.00182 2.01445 A14 1.92045 -0.02943 0.00000 -0.00631 -0.00633 1.91412 A15 1.58650 0.02340 0.00000 -0.00738 -0.00744 1.57906 A16 2.09087 -0.00208 0.00000 -0.00114 -0.00154 2.08933 A17 2.08347 0.00146 0.00000 0.00007 0.00026 2.08373 A18 2.10837 0.00039 0.00000 0.00119 0.00139 2.10976 A19 1.84182 -0.02247 0.00000 -0.00417 -0.00381 1.83801 A20 1.87466 0.00698 0.00000 0.00267 0.00263 1.87729 A21 2.04192 -0.00297 0.00000 -0.01188 -0.01220 2.02972 A22 1.86582 0.01528 0.00000 0.00662 0.00673 1.87255 A23 1.94879 0.01967 0.00000 0.00722 0.00678 1.95557 A24 1.88251 -0.01456 0.00000 0.00098 0.00125 1.88376 A25 1.81214 0.06980 0.00000 0.05377 0.05386 1.86600 A26 1.94133 -0.00418 0.00000 0.01394 0.01336 1.95469 A27 1.79587 0.00396 0.00000 0.03167 0.03204 1.82791 A28 1.89432 0.01043 0.00000 -0.00466 -0.00440 1.88992 A29 2.04628 -0.00479 0.00000 -0.04683 -0.04706 1.99922 A30 1.90988 0.00926 0.00000 0.01157 0.01180 1.92168 A31 1.86843 -0.01415 0.00000 -0.00391 -0.00423 1.86419 A32 1.90645 0.00604 0.00000 -0.00275 -0.00301 1.90344 A33 2.26116 -0.00678 0.00000 0.00101 0.00102 2.26218 A34 2.11235 0.00027 0.00000 0.00077 0.00095 2.11330 A35 1.35206 0.07336 0.00000 0.05134 0.05143 1.40349 A36 1.93648 -0.02628 0.00000 0.01829 0.01858 1.95506 A37 1.50279 -0.00056 0.00000 0.02703 0.02686 1.52965 A38 1.86347 -0.01178 0.00000 -0.01915 -0.02064 1.84283 A39 2.14525 0.00599 0.00000 0.00639 0.00401 2.14926 A40 2.26999 0.00176 0.00000 0.00279 0.00112 2.27111 A41 1.91367 -0.01639 0.00000 -0.04416 -0.04442 1.86924 A42 1.38140 0.03400 0.00000 0.00968 0.00993 1.39133 A43 1.45465 -0.00063 0.00000 -0.01694 -0.01739 1.43726 A44 1.88579 0.00955 0.00000 0.01706 0.01744 1.90324 A45 2.26491 0.00277 0.00000 -0.01141 -0.01298 2.25193 A46 2.13167 -0.01312 0.00000 -0.00323 -0.00385 2.12783 A47 1.86998 0.01299 0.00000 0.00641 0.00569 1.87566 A48 2.26279 -0.01293 0.00000 0.01365 0.01402 2.27681 A49 2.14496 0.00021 0.00000 -0.01982 -0.01948 2.12548 A50 2.25375 -0.04519 0.00000 -0.02884 -0.02921 2.22454 A51 0.97252 0.04776 0.00000 0.03631 0.03632 1.00884 A52 1.88497 -0.02212 0.00000 -0.00613 -0.00570 1.87927 D1 3.13971 0.00464 0.00000 -0.00894 -0.00896 3.13075 D2 -0.11373 -0.02896 0.00000 -0.08295 -0.08230 -0.19603 D3 1.33636 0.00981 0.00000 0.00316 0.00203 1.33839 D4 0.00514 0.00606 0.00000 0.02526 0.02541 0.03055 D5 3.03489 -0.02754 0.00000 -0.04875 -0.04793 2.98695 D6 -1.79821 0.01123 0.00000 0.03736 0.03640 -1.76182 D7 -0.02727 -0.00936 0.00000 0.03072 0.03099 0.00371 D8 -3.13609 -0.00151 0.00000 0.02631 0.02656 -3.10953 D9 3.10737 -0.01077 0.00000 -0.00317 -0.00316 3.10421 D10 -0.00145 -0.00292 0.00000 -0.00758 -0.00758 -0.00903 D11 0.13549 0.04246 0.00000 0.09152 0.09134 0.22683 D12 2.34076 0.03683 0.00000 0.06317 0.06276 2.40352 D13 -1.96657 0.02683 0.00000 0.07161 0.07119 -1.89537 D14 -3.11404 0.01011 0.00000 0.01973 0.01999 -3.09405 D15 -0.90877 0.00448 0.00000 -0.00861 -0.00859 -0.91736 D16 1.06709 -0.00552 0.00000 -0.00018 -0.00015 1.06693 D17 -1.13213 0.00517 0.00000 0.00493 0.00586 -1.12627 D18 1.07314 -0.00046 0.00000 -0.02341 -0.02272 1.05042 D19 3.04900 -0.01046 0.00000 -0.01498 -0.01429 3.03471 D20 -2.93024 -0.00808 0.00000 0.02511 0.02449 -2.90575 D21 -1.12596 0.00781 0.00000 0.01942 0.01860 -1.10736 D22 1.17191 0.00294 0.00000 0.03926 0.03805 1.20996 D23 1.33160 -0.00885 0.00000 0.00466 0.00505 1.33666 D24 3.13588 0.00704 0.00000 -0.00104 -0.00083 3.13505 D25 -0.84944 0.00217 0.00000 0.01880 0.01862 -0.83082 D26 -0.73716 -0.00681 0.00000 -0.01329 -0.01202 -0.74918 D27 1.06711 0.00908 0.00000 -0.01899 -0.01790 1.04921 D28 -2.91821 0.00421 0.00000 0.00085 0.00155 -2.91666 D29 -3.12297 0.00370 0.00000 0.00599 0.00599 -3.11698 D30 -0.01463 -0.00424 0.00000 0.01043 0.01046 -0.00417 D31 0.13114 0.02886 0.00000 0.00546 0.00568 0.13682 D32 -3.04370 0.02092 0.00000 0.00991 0.01015 -3.03356 D33 -1.28706 -0.01701 0.00000 0.00755 0.00748 -1.27958 D34 1.82128 -0.02495 0.00000 0.01199 0.01196 1.83323 D35 -2.27275 -0.01697 0.00000 0.01345 0.01350 -2.25925 D36 2.02442 -0.02698 0.00000 0.00668 0.00646 2.03088 D37 -0.09374 -0.01138 0.00000 0.01135 0.01099 -0.08276 D38 0.97643 0.00809 0.00000 0.01371 0.01396 0.99039 D39 -1.00959 -0.00193 0.00000 0.00694 0.00692 -1.00267 D40 -3.12775 0.01368 0.00000 0.01161 0.01145 -3.11630 D41 -0.99114 0.02762 0.00000 0.02431 0.02456 -0.96658 D42 -2.97716 0.01760 0.00000 0.01754 0.01752 -2.95964 D43 1.18787 0.03321 0.00000 0.02221 0.02205 1.20992 D44 1.04937 0.00222 0.00000 0.00115 0.00137 1.05074 D45 2.88995 0.02484 0.00000 0.02684 0.02707 2.91702 D46 -1.21879 0.00189 0.00000 0.02610 0.02566 -1.19312 D47 3.09793 0.00021 0.00000 -0.00575 -0.00547 3.09245 D48 -1.34468 0.02283 0.00000 0.01994 0.02023 -1.32445 D49 0.82977 -0.00011 0.00000 0.01920 0.01882 0.84859 D50 -1.13543 0.01138 0.00000 -0.00842 -0.00784 -1.14327 D51 0.70514 0.03400 0.00000 0.01727 0.01787 0.72301 D52 2.87959 0.01106 0.00000 0.01653 0.01646 2.89605 D53 1.78730 -0.04976 0.00000 -0.01178 -0.01194 1.77536 D54 -2.50373 -0.04539 0.00000 -0.00775 -0.00775 -2.51147 D55 -0.44867 -0.04283 0.00000 0.00145 0.00174 -0.44693 D56 -0.03355 -0.02071 0.00000 -0.05361 -0.05413 -0.08769 D57 -2.09287 -0.01926 0.00000 -0.07338 -0.07311 -2.16598 D58 2.05931 -0.00434 0.00000 -0.04309 -0.04314 2.01617 D59 2.09058 -0.03716 0.00000 -0.06250 -0.06315 2.02743 D60 0.03126 -0.03571 0.00000 -0.08226 -0.08212 -0.05086 D61 -2.09975 -0.02079 0.00000 -0.05197 -0.05215 -2.15190 D62 -2.14760 -0.01636 0.00000 -0.04977 -0.05028 -2.19787 D63 2.07627 -0.01490 0.00000 -0.06953 -0.06925 2.00702 D64 -0.05474 0.00002 0.00000 -0.03924 -0.03928 -0.09402 D65 -0.34278 0.05105 0.00000 0.03477 0.03474 -0.30804 D66 -1.84110 0.00909 0.00000 -0.00894 -0.00729 -1.84838 D67 1.77537 -0.04173 0.00000 -0.01939 -0.01908 1.75629 D68 -0.11652 -0.03351 0.00000 -0.05373 -0.05298 -0.16950 D69 3.11737 0.00786 0.00000 0.04875 0.04892 -3.11690 D70 -1.27926 -0.03550 0.00000 -0.00625 -0.00594 -1.28520 D71 3.11204 -0.02728 0.00000 -0.04059 -0.03984 3.07220 D72 0.06274 0.01408 0.00000 0.06189 0.06206 0.12480 D73 -0.88601 -0.01720 0.00000 -0.01246 -0.01134 -0.89736 D74 0.16224 0.03213 0.00000 0.03256 0.03278 0.19502 D75 2.17735 -0.02325 0.00000 -0.02425 -0.02313 2.15422 D76 -3.05758 0.02608 0.00000 0.02077 0.02099 -3.03659 D77 0.05773 -0.01402 0.00000 -0.00029 -0.00071 0.05702 D78 -1.41900 -0.04979 0.00000 -0.00358 -0.00328 -1.42228 D79 1.76597 -0.02816 0.00000 -0.06847 -0.06805 1.69792 D80 1.50087 0.05594 0.00000 0.05423 0.05318 1.55405 D81 0.02415 0.02017 0.00000 0.05094 0.05060 0.07475 D82 -3.07407 0.04181 0.00000 -0.01395 -0.01416 -3.08823 D83 -1.74198 0.01078 0.00000 -0.05809 -0.05848 -1.80046 D84 3.06448 -0.02500 0.00000 -0.06138 -0.06106 3.00342 D85 -0.03374 -0.00336 0.00000 -0.12627 -0.12582 -0.15956 D86 -1.80083 0.00911 0.00000 0.01316 0.01334 -1.78748 D87 1.22921 0.01220 0.00000 0.01418 0.01426 1.24348 D88 0.07211 0.00042 0.00000 -0.03246 -0.03249 0.03962 D89 3.10215 0.00352 0.00000 -0.03144 -0.03157 3.07058 D90 -3.10885 -0.01880 0.00000 0.02613 0.02646 -3.08240 D91 -0.07881 -0.01570 0.00000 0.02716 0.02738 -0.05143 D92 2.04669 -0.06492 0.00000 -0.03644 -0.03620 2.01049 D93 -0.14477 -0.01929 0.00000 -0.00196 -0.00227 -0.14704 D94 -0.99264 -0.06665 0.00000 -0.03986 -0.03947 -1.03211 D95 3.09909 -0.02101 0.00000 -0.00538 -0.00554 3.09354 Item Value Threshold Converged? Maximum Force 0.169682 0.000450 NO RMS Force 0.029931 0.000300 NO Maximum Displacement 0.167660 0.001800 NO RMS Displacement 0.043199 0.001200 NO Predicted change in Energy=-9.131389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556859 3.800675 -0.896103 2 6 0 -0.373927 3.804816 -1.592720 3 6 0 -0.432212 3.531913 1.208375 4 6 0 -1.594478 3.661723 0.512043 5 1 0 -2.497303 3.867800 -1.439521 6 1 0 -0.392768 3.904027 -2.676109 7 1 0 -0.465118 3.402079 2.288577 8 1 0 -2.555034 3.633610 1.019741 9 6 0 0.955726 3.690966 0.612920 10 1 0 1.507594 2.798994 0.924230 11 1 0 1.429492 4.555743 1.101441 12 6 0 1.024452 3.913010 -0.926542 13 1 0 1.634757 3.200833 -1.454148 14 1 0 1.435171 4.908334 -1.146683 15 6 0 0.746163 1.747125 -1.569446 16 6 0 -0.669040 1.796014 -1.141709 17 6 0 -0.653589 1.564347 0.213522 18 6 0 0.718059 1.474309 0.661153 19 8 0 1.547286 1.711930 -0.460386 20 1 0 -1.494901 1.807475 -1.835698 21 1 0 -1.482171 1.474186 0.895577 22 8 0 1.214676 1.828475 -2.667848 23 8 0 1.168487 1.347299 1.762166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372814 0.000000 3 C 2.401227 2.814962 0.000000 4 C 1.415485 2.437263 1.361100 0.000000 5 H 1.088230 2.129827 3.374727 2.160131 0.000000 6 H 2.129368 1.088085 3.902466 3.415718 2.441214 7 H 3.390128 3.903202 1.088474 2.121071 4.271463 8 H 2.166731 3.407564 2.133612 1.086837 2.471062 9 C 2.932963 2.577943 1.518629 2.552366 4.020846 10 H 3.702411 3.299520 2.093025 3.246082 4.771673 11 H 3.671321 3.327869 2.127346 3.207967 4.727523 12 C 2.583933 1.552728 2.612465 2.998578 3.559207 13 H 3.295093 2.102096 3.386887 3.808712 4.185568 14 H 3.200303 2.165534 3.305745 3.672082 4.078335 15 C 3.158222 2.342912 3.505757 3.671088 3.877398 16 C 2.206175 2.079852 2.931267 2.659361 2.779124 17 C 2.654869 2.891440 2.215865 2.318054 3.381972 18 C 3.607253 3.421059 2.419981 3.186666 4.525504 19 O 3.766751 3.058334 3.164729 3.823348 4.686702 20 H 2.204433 2.303257 3.656416 2.993332 2.325232 21 H 2.937388 3.584921 2.331201 2.223742 3.494648 22 O 3.835369 2.754175 4.543021 4.622105 4.409810 23 O 4.529124 4.435504 2.764319 3.814884 5.481035 6 7 8 9 10 6 H 0.000000 7 H 4.990521 0.000000 8 H 4.290434 2.455871 0.000000 9 C 3.561116 2.215870 3.534717 0.000000 10 H 4.218401 2.473206 4.148572 1.094113 0.000000 11 H 4.244437 2.515905 4.090654 1.100430 1.767390 12 C 2.251573 3.580064 4.083969 1.556911 2.213552 13 H 2.469520 4.296274 4.884851 2.230266 2.415435 14 H 2.586337 4.204868 4.715935 2.192728 2.956897 15 C 2.678450 4.369259 4.600067 2.930044 2.811517 16 C 2.621913 3.793138 3.406699 3.051136 3.164144 17 C 3.727211 2.778244 2.923583 2.696650 2.588469 18 C 4.274902 2.786524 3.937551 2.229883 1.564406 19 O 3.671311 3.803048 4.765780 2.327770 1.760808 20 H 2.513269 4.540139 3.551363 3.943202 4.197057 21 H 4.455094 2.586816 2.414449 3.307166 3.270264 22 O 2.625236 5.464804 5.573826 3.781450 3.732389 23 O 5.354686 2.677293 4.432045 2.618932 1.710132 11 12 13 14 15 11 H 0.000000 12 C 2.165612 0.000000 13 H 2.899819 1.076121 0.000000 14 H 2.275612 1.099010 1.746405 0.000000 15 C 3.935596 2.276363 1.707677 3.262929 0.000000 16 C 4.129365 2.719537 2.716360 3.756895 1.479239 17 C 3.751810 3.103512 3.270434 4.170771 2.274135 18 C 3.192996 2.926075 2.880229 3.946524 2.247397 19 O 3.246606 2.309850 1.792218 3.271173 1.368594 20 H 4.973111 3.406902 3.446997 4.321503 2.257631 21 H 4.244544 3.943493 4.268226 4.947230 3.334113 22 O 4.657432 2.722796 1.879601 3.442106 1.196916 23 O 3.286152 3.719243 3.741346 4.605811 3.381991 16 17 18 19 20 16 C 0.000000 17 C 1.374976 0.000000 18 C 2.297357 1.445648 0.000000 19 O 2.320209 2.306465 1.414896 0.000000 20 H 1.078795 2.228501 3.352977 3.339987 0.000000 21 H 2.217045 1.076976 2.212683 3.327577 2.751564 22 O 2.424570 3.444193 3.384422 2.235419 2.834559 23 O 3.465594 2.401118 1.196347 2.283897 4.500003 21 22 23 21 H 0.000000 22 O 4.482912 0.000000 23 O 2.791606 4.456309 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152306 2.152262 -0.308210 2 6 0 0.850992 1.554707 0.413553 3 6 0 -1.768971 0.525296 0.402613 4 6 0 -1.471562 1.639416 -0.320490 5 1 0 0.075205 3.022951 -0.920080 6 1 0 1.853171 1.977552 0.385870 7 1 0 -2.778638 0.119739 0.373106 8 1 0 -2.227771 2.127209 -0.929933 9 6 0 -0.824698 -0.147382 1.383474 10 1 0 -0.821520 -1.204800 1.102510 11 1 0 -1.278580 -0.076044 2.383398 12 6 0 0.615008 0.439250 1.467609 13 1 0 1.399952 -0.275229 1.290357 14 1 0 0.791845 0.864718 2.465371 15 6 0 1.469536 -0.556406 -0.392574 16 6 0 0.644022 0.322652 -1.249273 17 6 0 -0.595657 -0.269898 -1.300637 18 6 0 -0.603031 -1.424619 -0.430888 19 8 0 0.662398 -1.490233 0.198650 20 1 0 1.055678 1.125891 -1.840157 21 1 0 -1.468407 0.030510 -1.855560 22 8 0 2.631269 -0.479175 -0.115048 23 8 0 -1.491284 -2.171114 -0.139345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284101 1.1878612 0.8548677 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 876.7517185390 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.41D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987604 0.028471 0.010140 -0.154029 Ang= 18.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.483606278 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D+02 6.50D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D+01 7.01D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.42D-01 1.31D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.87D-03 8.93D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.23D-06 2.75D-04. 68 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.65D-09 8.23D-06. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.25D-12 2.94D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 4.65D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 421 with 72 vectors. Isotropic polarizability for W= 0.000000 103.11 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. Calling FoFJK, ICntrl= 100127 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 -0.019863982 0.054520252 0.016994218 2 6 0.011879073 0.017236416 0.016314466 3 6 0.005323629 0.015568534 -0.005074821 4 6 -0.015388149 0.053512699 -0.009342978 5 1 0.000667450 -0.002059197 -0.000844304 6 1 0.000511789 -0.004453317 0.000539386 7 1 0.001100609 -0.004307974 -0.001120574 8 1 0.000467009 -0.002290516 0.000221243 9 6 0.003479445 0.056118525 0.005672556 10 1 0.018470607 0.069186654 0.008412397 11 1 -0.001799117 0.000033099 0.002715230 12 6 -0.027400448 0.053072373 0.003018282 13 1 0.019353886 0.040800248 0.005291363 14 1 -0.004685781 0.002206098 -0.000580024 15 6 -0.021425845 -0.051389689 -0.015806958 16 6 0.019318473 -0.031189987 -0.019145234 17 6 0.006489582 -0.033579424 0.013381791 18 6 -0.028358322 -0.060897905 -0.013636064 19 8 0.006967983 -0.081253530 -0.000183865 20 1 0.004695363 -0.020996904 -0.000906196 21 1 0.002758603 -0.018628236 -0.003724773 22 8 0.006479061 -0.016454001 -0.024131490 23 8 0.010959082 -0.034754219 0.021936348 ------------------------------------------------------------------- Cartesian Forces: Max 0.081253530 RMS 0.025041290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.121866851 RMS 0.021235240 Search for a saddle point. Step number 7 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 0 0 0 0 0 0 Eigenvalues --- -0.02508 -0.00178 0.00788 0.01060 0.01384 Eigenvalues --- 0.01443 0.01610 0.01653 0.01847 0.02138 Eigenvalues --- 0.02424 0.02590 0.02995 0.03274 0.03364 Eigenvalues --- 0.03464 0.03712 0.03963 0.04533 0.04967 Eigenvalues --- 0.05231 0.05364 0.05391 0.05790 0.06100 Eigenvalues --- 0.06427 0.07841 0.09636 0.09749 0.10786 Eigenvalues --- 0.12269 0.12386 0.13389 0.14114 0.14712 Eigenvalues --- 0.16786 0.17788 0.18144 0.19832 0.20755 Eigenvalues --- 0.22455 0.24276 0.25027 0.27652 0.28757 Eigenvalues --- 0.30001 0.31467 0.32446 0.32766 0.33270 Eigenvalues --- 0.35560 0.35870 0.35912 0.35931 0.36408 Eigenvalues --- 0.37556 0.38059 0.42626 0.45096 0.47434 Eigenvalues --- 0.53419 0.93846 0.954141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D11 D31 1 0.50725 0.35482 0.23257 -0.21482 -0.18113 D13 D12 D37 D72 D84 1 -0.18063 -0.17576 0.17301 -0.16048 0.15836 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03806 -0.09446 0.00611 -0.02508 2 R2 -0.04408 0.10616 -0.00356 -0.00178 3 R3 -0.00045 0.00007 0.00402 0.00788 4 R4 0.00135 0.00185 0.00670 0.01060 5 R5 0.00935 -0.02665 0.00041 0.01384 6 R6 -0.45781 0.50725 0.00144 0.01443 7 R7 0.03972 -0.07451 -0.00068 0.01610 8 R8 0.00127 0.00054 -0.00227 0.01653 9 R9 0.00418 0.00034 -0.00028 0.01847 10 R10 -0.43868 0.35482 0.01078 0.02138 11 R11 -0.00014 0.00042 -0.00720 0.02424 12 R12 0.00495 -0.00571 -0.01084 0.02590 13 R13 -0.00186 -0.00044 0.00404 0.02995 14 R14 -0.00785 0.02115 -0.00565 0.03274 15 R15 0.20324 -0.00455 -0.00414 0.03364 16 R16 0.00412 0.00106 0.00166 0.03464 17 R17 -0.00154 0.00179 0.00640 0.03712 18 R18 -0.00174 -0.03291 0.00142 0.03963 19 R19 0.00772 0.00326 -0.00877 0.04533 20 R20 0.00015 0.00394 0.00737 0.04967 21 R21 0.06539 -0.09314 0.00947 0.05231 22 R22 0.00446 -0.00369 -0.00247 0.05364 23 R23 0.01641 0.00766 0.00285 0.05391 24 R24 0.00485 -0.00011 0.00597 0.05790 25 R25 0.01332 0.00478 0.00816 0.06100 26 R26 0.00027 -0.00218 -0.02652 0.06427 27 A1 -0.01166 0.00952 0.00513 0.07841 28 A2 0.00071 0.00983 0.02008 0.09636 29 A3 0.01100 -0.01578 -0.00359 0.09749 30 A4 -0.00694 0.01139 -0.01268 0.10786 31 A5 -0.00470 0.02142 0.00025 0.12269 32 A6 0.07049 -0.12247 -0.01446 0.12386 33 A7 -0.00923 -0.00488 0.01904 0.13389 34 A8 0.01064 0.02769 0.01099 0.14114 35 A9 0.03290 -0.05075 0.05792 0.14712 36 A10 -0.00652 0.01343 0.00774 0.16786 37 A11 0.00454 -0.00514 -0.05441 0.17788 38 A12 0.05885 -0.09702 -0.10425 0.18144 39 A13 -0.01149 0.00290 -0.01147 0.19832 40 A14 0.03457 0.02064 0.01325 0.20755 41 A15 0.03063 -0.02192 0.00778 0.22455 42 A16 -0.00871 0.00961 -0.02864 0.24276 43 A17 0.01033 -0.02011 -0.03068 0.25027 44 A18 -0.00156 0.01244 -0.02795 0.27652 45 A19 -0.00136 0.01308 -0.03235 0.28757 46 A20 -0.00111 -0.01455 -0.00365 0.30001 47 A21 -0.01239 0.00934 0.01590 0.31467 48 A22 -0.00325 0.00279 0.00415 0.32446 49 A23 0.00703 0.00402 -0.03995 0.32766 50 A24 0.01094 -0.01526 -0.05458 0.33270 51 A25 -0.00764 0.00078 0.01048 0.35560 52 A26 -0.00508 0.01091 0.00914 0.35870 53 A27 0.01038 -0.00239 0.01576 0.35912 54 A28 -0.00021 -0.01953 0.00650 0.35931 55 A29 -0.01112 0.02765 0.06287 0.36408 56 A30 0.00499 -0.02227 -0.00530 0.37556 57 A31 0.00179 0.00413 -0.00963 0.38059 58 A32 -0.00190 0.01274 0.03092 0.42626 59 A33 0.00043 -0.01095 -0.01095 0.45096 60 A34 0.00231 0.00254 0.02572 0.47434 61 A35 0.09640 -0.09421 -0.19942 0.53419 62 A36 0.00660 -0.02843 0.01659 0.93846 63 A37 0.04378 -0.04339 0.05259 0.95414 64 A38 -0.00094 0.02506 0.000001000.00000 65 A39 0.00171 -0.00978 0.000001000.00000 66 A40 -0.03111 0.01940 0.000001000.00000 67 A41 0.04144 -0.00619 0.000001000.00000 68 A42 0.09224 -0.07544 0.000001000.00000 69 A43 0.03376 -0.01821 0.000001000.00000 70 A44 -0.00574 -0.00032 0.000001000.00000 71 A45 -0.01432 0.00624 0.000001000.00000 72 A46 0.02352 -0.00798 0.000001000.00000 73 A47 -0.00976 0.00650 0.000001000.00000 74 A48 0.00400 -0.01751 0.000001000.00000 75 A49 0.00673 0.01415 0.000001000.00000 76 A50 -0.07195 0.00196 0.000001000.00000 77 A51 -0.04347 0.01555 0.000001000.00000 78 A52 0.02201 -0.02813 0.000001000.00000 79 D1 -0.00713 0.04716 0.000001000.00000 80 D2 -0.14707 0.23257 0.000001000.00000 81 D3 -0.05708 0.08059 0.000001000.00000 82 D4 -0.00888 -0.05486 0.000001000.00000 83 D5 -0.14882 0.13054 0.000001000.00000 84 D6 -0.05883 -0.02143 0.000001000.00000 85 D7 0.00127 -0.02763 0.000001000.00000 86 D8 -0.00110 -0.10502 0.000001000.00000 87 D9 0.00277 0.07426 0.000001000.00000 88 D10 0.00040 -0.00314 0.000001000.00000 89 D11 0.13156 -0.21482 0.000001000.00000 90 D12 0.12179 -0.17576 0.000001000.00000 91 D13 0.12869 -0.18063 0.000001000.00000 92 D14 -0.00372 -0.03386 0.000001000.00000 93 D15 -0.01349 0.00520 0.000001000.00000 94 D16 -0.00660 0.00032 0.000001000.00000 95 D17 0.02438 -0.03228 0.000001000.00000 96 D18 0.01461 0.00677 0.000001000.00000 97 D19 0.02150 0.00190 0.000001000.00000 98 D20 -0.02209 -0.01621 0.000001000.00000 99 D21 0.01260 -0.02226 0.000001000.00000 100 D22 0.00217 -0.03173 0.000001000.00000 101 D23 -0.02993 0.00323 0.000001000.00000 102 D24 0.00476 -0.00282 0.000001000.00000 103 D25 -0.00567 -0.01230 0.000001000.00000 104 D26 -0.03689 0.02172 0.000001000.00000 105 D27 -0.00219 0.01567 0.000001000.00000 106 D28 -0.01263 0.00619 0.000001000.00000 107 D29 0.00063 -0.05535 0.000001000.00000 108 D30 0.00323 0.02269 0.000001000.00000 109 D31 0.15252 -0.18113 0.000001000.00000 110 D32 0.15512 -0.10310 0.000001000.00000 111 D33 0.07187 -0.08352 0.000001000.00000 112 D34 0.07447 -0.00549 0.000001000.00000 113 D35 -0.15131 0.15113 0.000001000.00000 114 D36 -0.14647 0.14823 0.000001000.00000 115 D37 -0.15158 0.17301 0.000001000.00000 116 D38 -0.00527 0.02936 0.000001000.00000 117 D39 -0.00044 0.02646 0.000001000.00000 118 D40 -0.00554 0.05125 0.000001000.00000 119 D41 -0.05768 0.01686 0.000001000.00000 120 D42 -0.05284 0.01397 0.000001000.00000 121 D43 -0.05795 0.03875 0.000001000.00000 122 D44 0.00159 0.01313 0.000001000.00000 123 D45 0.01615 -0.00671 0.000001000.00000 124 D46 0.00390 0.01226 0.000001000.00000 125 D47 0.00827 -0.00152 0.000001000.00000 126 D48 0.02283 -0.02136 0.000001000.00000 127 D49 0.01058 -0.00239 0.000001000.00000 128 D50 0.01502 -0.00330 0.000001000.00000 129 D51 0.02958 -0.02314 0.000001000.00000 130 D52 0.01733 -0.00418 0.000001000.00000 131 D53 -0.05910 0.02693 0.000001000.00000 132 D54 -0.06243 0.01773 0.000001000.00000 133 D55 -0.04710 0.00314 0.000001000.00000 134 D56 0.01092 0.02031 0.000001000.00000 135 D57 0.00905 -0.00450 0.000001000.00000 136 D58 0.01070 -0.01244 0.000001000.00000 137 D59 0.00529 0.04859 0.000001000.00000 138 D60 0.00342 0.02377 0.000001000.00000 139 D61 0.00507 0.01583 0.000001000.00000 140 D62 0.01227 0.04473 0.000001000.00000 141 D63 0.01041 0.01991 0.000001000.00000 142 D64 0.01206 0.01197 0.000001000.00000 143 D65 0.11372 -0.04424 0.000001000.00000 144 D66 0.06964 -0.01526 0.000001000.00000 145 D67 0.04736 0.00597 0.000001000.00000 146 D68 0.01778 0.05961 0.000001000.00000 147 D69 0.16697 -0.10943 0.000001000.00000 148 D70 0.03748 -0.04509 0.000001000.00000 149 D71 0.00789 0.00856 0.000001000.00000 150 D72 0.15708 -0.16048 0.000001000.00000 151 D73 0.02128 -0.07855 0.000001000.00000 152 D74 -0.01539 -0.07865 0.000001000.00000 153 D75 0.03008 -0.03363 0.000001000.00000 154 D76 -0.00660 -0.03373 0.000001000.00000 155 D77 -0.00492 -0.00533 0.000001000.00000 156 D78 -0.11740 0.07923 0.000001000.00000 157 D79 0.06959 -0.03258 0.000001000.00000 158 D80 0.10310 -0.10710 0.000001000.00000 159 D81 -0.00938 -0.02254 0.000001000.00000 160 D82 0.17761 -0.13435 0.000001000.00000 161 D83 -0.05499 0.07380 0.000001000.00000 162 D84 -0.16747 0.15836 0.000001000.00000 163 D85 0.01952 0.04655 0.000001000.00000 164 D86 -0.07423 0.00898 0.000001000.00000 165 D87 -0.06378 0.04339 0.000001000.00000 166 D88 -0.00111 -0.02089 0.000001000.00000 167 D89 0.00933 0.01352 0.000001000.00000 168 D90 -0.17173 0.08124 0.000001000.00000 169 D91 -0.16128 0.11565 0.000001000.00000 170 D92 -0.08471 0.08028 0.000001000.00000 171 D93 0.01077 0.06320 0.000001000.00000 172 D94 -0.09397 0.05186 0.000001000.00000 173 D95 0.00151 0.03479 0.000001000.00000 RFO step: Lambda0=1.408410596D-03 Lambda=-1.56106825D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.04271900 RMS(Int)= 0.00117991 Iteration 2 RMS(Cart)= 0.00103294 RMS(Int)= 0.00078918 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00078918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59424 0.01245 0.00000 0.00670 0.00634 2.60058 R2 2.67488 -0.01851 0.00000 -0.02330 -0.02300 2.65188 R3 2.05646 -0.00029 0.00000 -0.00025 -0.00025 2.05621 R4 2.05618 -0.00096 0.00000 0.00065 0.00065 2.05684 R5 2.93423 -0.00473 0.00000 -0.02512 -0.02580 2.90843 R6 3.93035 0.12187 0.00000 0.18094 0.18136 4.11171 R7 2.57211 0.01553 0.00000 0.02585 0.02651 2.59862 R8 2.05692 -0.00062 0.00000 -0.00118 -0.00118 2.05574 R9 2.86979 0.00788 0.00000 0.01019 0.01041 2.88021 R10 4.18738 0.08700 0.00000 -0.09002 -0.09094 4.09644 R11 2.05382 -0.00025 0.00000 0.00037 0.00037 2.05420 R12 2.06757 0.04527 0.00000 0.00566 0.00494 2.07251 R13 2.07951 0.00045 0.00000 -0.00135 -0.00135 2.07816 R14 2.94213 -0.01200 0.00000 -0.00939 -0.01031 2.93182 R15 3.32745 0.10074 0.00000 0.13504 0.13649 3.46394 R16 2.03357 -0.01863 0.00000 0.00179 0.00179 2.03536 R17 2.07683 0.00037 0.00000 -0.00101 -0.00101 2.07582 R18 2.79536 0.00143 0.00000 -0.02481 -0.02463 2.77073 R19 2.58627 0.03545 0.00000 0.03230 0.03248 2.61875 R20 2.26184 0.02357 0.00000 0.00543 0.00543 2.26727 R21 2.59833 0.02240 0.00000 0.01235 0.01284 2.61117 R22 2.03863 -0.00323 0.00000 -0.00418 -0.00418 2.03444 R23 2.73188 -0.01069 0.00000 0.02786 0.02855 2.76043 R24 2.03519 -0.00293 0.00000 0.00067 0.00067 2.03586 R25 2.67377 0.01008 0.00000 -0.02271 -0.02393 2.64984 R26 2.26077 0.02799 0.00000 0.00367 0.00367 2.26444 A1 2.12704 -0.00642 0.00000 -0.00895 -0.00972 2.11732 A2 2.08413 0.00239 0.00000 0.00059 0.00096 2.08509 A3 2.07129 0.00392 0.00000 0.00802 0.00838 2.07967 A4 2.08358 -0.00411 0.00000 -0.00842 -0.00799 2.07558 A5 2.16341 0.00544 0.00000 0.01049 0.01038 2.17379 A6 1.33336 0.01616 0.00000 0.03339 0.03365 1.36700 A7 2.02242 -0.00496 0.00000 -0.00310 -0.00346 2.01896 A8 1.87708 -0.01017 0.00000 -0.00873 -0.00877 1.86831 A9 1.67302 0.01450 0.00000 -0.01711 -0.01733 1.65570 A10 2.08664 -0.00701 0.00000 0.00138 0.00174 2.08838 A11 2.17711 0.00069 0.00000 -0.00972 -0.01360 2.16352 A12 1.33839 0.01843 0.00000 0.07258 0.07395 1.41234 A13 2.01445 0.00460 0.00000 0.00071 0.00129 2.01574 A14 1.91412 -0.02077 0.00000 -0.04570 -0.04641 1.86772 A15 1.57906 0.01527 0.00000 0.03430 0.03460 1.61366 A16 2.08933 -0.00161 0.00000 -0.00149 -0.00162 2.08771 A17 2.08373 0.00147 0.00000 0.00732 0.00673 2.09046 A18 2.10976 -0.00002 0.00000 -0.00716 -0.00772 2.10205 A19 1.83801 -0.01360 0.00000 -0.00782 -0.00766 1.83035 A20 1.87729 0.00450 0.00000 -0.00086 -0.00054 1.87674 A21 2.02972 -0.00358 0.00000 -0.00637 -0.00645 2.02327 A22 1.87255 0.00975 0.00000 0.00081 0.00127 1.87382 A23 1.95557 0.01205 0.00000 0.00854 0.00794 1.96351 A24 1.88376 -0.00793 0.00000 0.00569 0.00544 1.88920 A25 1.86600 0.04887 0.00000 0.02576 0.02500 1.89100 A26 1.95469 -0.00138 0.00000 0.00269 0.00221 1.95690 A27 1.82791 0.00410 0.00000 0.00173 0.00206 1.82997 A28 1.88992 0.00567 0.00000 0.00232 0.00229 1.89221 A29 1.99922 -0.00556 0.00000 -0.00087 -0.00084 1.99838 A30 1.92168 0.00649 0.00000 0.00220 0.00240 1.92408 A31 1.86419 -0.00927 0.00000 -0.00840 -0.00847 1.85572 A32 1.90344 0.00232 0.00000 -0.00614 -0.00712 1.89633 A33 2.26218 -0.00347 0.00000 0.01584 0.01624 2.27842 A34 2.11330 0.00075 0.00000 -0.00996 -0.00936 2.10394 A35 1.40349 0.04960 0.00000 0.03070 0.03073 1.43422 A36 1.95506 -0.01684 0.00000 -0.04253 -0.04235 1.91271 A37 1.52965 0.00019 0.00000 -0.02365 -0.02431 1.50534 A38 1.84283 -0.00796 0.00000 0.01500 0.01573 1.85856 A39 2.14926 0.00130 0.00000 -0.00181 -0.00164 2.14761 A40 2.27111 0.00066 0.00000 -0.00362 -0.00568 2.26543 A41 1.86924 -0.01261 0.00000 0.02390 0.02324 1.89249 A42 1.39133 0.02487 0.00000 0.05880 0.05930 1.45063 A43 1.43726 0.00099 0.00000 0.04182 0.04193 1.47919 A44 1.90324 0.00651 0.00000 -0.01448 -0.01635 1.88689 A45 2.25193 0.00174 0.00000 0.01313 0.01021 2.26213 A46 2.12783 -0.00795 0.00000 0.00409 -0.00065 2.12718 A47 1.87566 0.00690 0.00000 0.00142 0.00157 1.87723 A48 2.27681 -0.00622 0.00000 -0.00487 -0.00496 2.27186 A49 2.12548 -0.00063 0.00000 0.00135 0.00105 2.12652 A50 2.22454 -0.03218 0.00000 -0.03179 -0.03193 2.19261 A51 1.00884 0.03346 0.00000 0.03075 0.03117 1.04001 A52 1.87927 -0.01276 0.00000 0.00172 0.00177 1.88104 D1 3.13075 0.00201 0.00000 -0.01991 -0.01987 3.11088 D2 -0.19603 -0.02268 0.00000 -0.02718 -0.02733 -0.22336 D3 1.33839 0.00481 0.00000 -0.02831 -0.02812 1.31026 D4 0.03055 0.00498 0.00000 -0.01026 -0.01027 0.02028 D5 2.98695 -0.01971 0.00000 -0.01753 -0.01773 2.96922 D6 -1.76182 0.00777 0.00000 -0.01866 -0.01852 -1.78034 D7 0.00371 -0.00584 0.00000 -0.03625 -0.03656 -0.03284 D8 -3.10953 0.00089 0.00000 0.01715 0.01737 -3.09216 D9 3.10421 -0.00882 0.00000 -0.04599 -0.04630 3.05791 D10 -0.00903 -0.00208 0.00000 0.00741 0.00763 -0.00140 D11 0.22683 0.03153 0.00000 0.01749 0.01765 0.24448 D12 2.40352 0.02659 0.00000 0.01919 0.01933 2.42285 D13 -1.89537 0.02044 0.00000 0.01146 0.01165 -1.88372 D14 -3.09405 0.00766 0.00000 0.00987 0.00990 -3.08414 D15 -0.91736 0.00272 0.00000 0.01158 0.01159 -0.90578 D16 1.06693 -0.00343 0.00000 0.00384 0.00390 1.07084 D17 -1.12627 0.00260 0.00000 -0.01092 -0.01091 -1.13718 D18 1.05042 -0.00233 0.00000 -0.00921 -0.00923 1.04119 D19 3.03471 -0.00849 0.00000 -0.01695 -0.01691 3.01780 D20 -2.90575 -0.00568 0.00000 -0.02833 -0.02733 -2.93308 D21 -1.10736 0.00570 0.00000 0.00282 0.00309 -1.10427 D22 1.20996 0.00118 0.00000 -0.02690 -0.02585 1.18411 D23 1.33666 -0.00623 0.00000 -0.02815 -0.02767 1.30899 D24 3.13505 0.00516 0.00000 0.00300 0.00275 3.13780 D25 -0.83082 0.00064 0.00000 -0.02673 -0.02619 -0.85701 D26 -0.74918 -0.00391 0.00000 -0.01497 -0.01437 -0.76355 D27 1.04921 0.00747 0.00000 0.01618 0.01605 1.06526 D28 -2.91666 0.00295 0.00000 -0.01355 -0.01289 -2.92955 D29 -3.11698 0.00331 0.00000 0.02325 0.02333 -3.09364 D30 -0.00417 -0.00350 0.00000 -0.03072 -0.03072 -0.03488 D31 0.13682 0.02233 0.00000 0.10879 0.10844 0.24526 D32 -3.03356 0.01552 0.00000 0.05482 0.05439 -2.97916 D33 -1.27958 -0.01036 0.00000 0.00840 0.00937 -1.27020 D34 1.83323 -0.01717 0.00000 -0.04557 -0.04467 1.78856 D35 -2.25925 -0.01358 0.00000 -0.11502 -0.11380 -2.37305 D36 2.03088 -0.02028 0.00000 -0.11189 -0.11143 1.91944 D37 -0.08276 -0.01103 0.00000 -0.11437 -0.11379 -0.19654 D38 0.99039 0.00540 0.00000 -0.03272 -0.03198 0.95841 D39 -1.00267 -0.00130 0.00000 -0.02959 -0.02961 -1.03228 D40 -3.11630 0.00795 0.00000 -0.03208 -0.03197 3.13492 D41 -0.96658 0.01996 0.00000 0.00086 0.00208 -0.96450 D42 -2.95964 0.01326 0.00000 0.00399 0.00445 -2.95519 D43 1.20992 0.02250 0.00000 0.00151 0.00209 1.21201 D44 1.05074 0.00146 0.00000 -0.02077 -0.01944 1.03130 D45 2.91702 0.01614 0.00000 -0.02261 -0.02091 2.89612 D46 -1.19312 0.00028 0.00000 -0.04828 -0.04642 -1.23954 D47 3.09245 0.00090 0.00000 0.00489 0.00472 3.09717 D48 -1.32445 0.01557 0.00000 0.00305 0.00325 -1.32120 D49 0.84859 -0.00028 0.00000 -0.02261 -0.02226 0.82633 D50 -1.14327 0.00804 0.00000 0.01074 0.01015 -1.13312 D51 0.72301 0.02272 0.00000 0.00890 0.00868 0.73169 D52 2.89605 0.00686 0.00000 -0.01677 -0.01683 2.87922 D53 1.77536 -0.03473 0.00000 -0.06053 -0.06109 1.71427 D54 -2.51147 -0.03164 0.00000 -0.06479 -0.06470 -2.57618 D55 -0.44693 -0.02832 0.00000 -0.05245 -0.05262 -0.49955 D56 -0.08769 -0.01353 0.00000 0.04807 0.04846 -0.03922 D57 -2.16598 -0.01389 0.00000 0.04442 0.04471 -2.12127 D58 2.01617 -0.00283 0.00000 0.05430 0.05451 2.07067 D59 2.02743 -0.02483 0.00000 0.03957 0.03960 2.06704 D60 -0.05086 -0.02519 0.00000 0.03591 0.03585 -0.01501 D61 -2.15190 -0.01413 0.00000 0.04579 0.04565 -2.10625 D62 -2.19787 -0.01088 0.00000 0.04910 0.04934 -2.14853 D63 2.00702 -0.01124 0.00000 0.04545 0.04559 2.05261 D64 -0.09402 -0.00017 0.00000 0.05533 0.05539 -0.03863 D65 -0.30804 0.03633 0.00000 0.05484 0.05414 -0.25389 D66 -1.84838 0.00713 0.00000 0.00747 0.00884 -1.83955 D67 1.75629 -0.02745 0.00000 -0.01827 -0.01705 1.73924 D68 -0.16950 -0.02219 0.00000 0.01995 0.02036 -0.14914 D69 -3.11690 0.00658 0.00000 -0.02561 -0.02524 3.14105 D70 -1.28520 -0.02284 0.00000 -0.01451 -0.01351 -1.29870 D71 3.07220 -0.01758 0.00000 0.02371 0.02390 3.09610 D72 0.12480 0.01119 0.00000 -0.02185 -0.02170 0.10311 D73 -0.89736 -0.01132 0.00000 -0.02304 -0.02211 -0.91947 D74 0.19502 0.02318 0.00000 0.01813 0.01817 0.21319 D75 2.15422 -0.01577 0.00000 -0.02470 -0.02351 2.13071 D76 -3.03659 0.01874 0.00000 0.01648 0.01677 -3.01982 D77 0.05702 -0.01019 0.00000 -0.00874 -0.00821 0.04881 D78 -1.42228 -0.03518 0.00000 -0.07664 -0.07575 -1.49803 D79 1.69792 -0.01874 0.00000 0.07196 0.07292 1.77083 D80 1.55405 0.03746 0.00000 0.02040 0.02015 1.57421 D81 0.07475 0.01246 0.00000 -0.04751 -0.04739 0.02737 D82 -3.08823 0.02891 0.00000 0.10110 0.10128 -2.98696 D83 -1.80046 0.00590 0.00000 0.07089 0.07084 -1.72962 D84 3.00342 -0.01909 0.00000 0.00298 0.00330 3.00672 D85 -0.15956 -0.00265 0.00000 0.15158 0.15196 -0.00760 D86 -1.78748 0.00847 0.00000 0.01659 0.01766 -1.76982 D87 1.24348 0.00912 0.00000 -0.00531 -0.00450 1.23897 D88 0.03962 0.00214 0.00000 0.06158 0.06141 0.10103 D89 3.07058 0.00279 0.00000 0.03968 0.03925 3.10983 D90 -3.08240 -0.01303 0.00000 -0.07457 -0.07357 3.12722 D91 -0.05143 -0.01239 0.00000 -0.09648 -0.09574 -0.14717 D92 2.01049 -0.04736 0.00000 -0.08657 -0.08574 1.92475 D93 -0.14704 -0.01505 0.00000 -0.04694 -0.04718 -0.19422 D94 -1.03211 -0.04745 0.00000 -0.06649 -0.06534 -1.09746 D95 3.09354 -0.01514 0.00000 -0.02686 -0.02678 3.06676 Item Value Threshold Converged? Maximum Force 0.121867 0.000450 NO RMS Force 0.021235 0.000300 NO Maximum Displacement 0.183548 0.001800 NO RMS Displacement 0.042822 0.001200 NO Predicted change in Energy=-6.162080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570810 3.869515 -0.901691 2 6 0 -0.377550 3.853066 -1.587039 3 6 0 -0.446496 3.503400 1.188647 4 6 0 -1.613396 3.714431 0.492378 5 1 0 -2.504156 3.957348 -1.454059 6 1 0 -0.391874 3.947898 -2.671236 7 1 0 -0.483254 3.338401 2.263284 8 1 0 -2.572475 3.685134 1.003212 9 6 0 0.944444 3.724711 0.606143 10 1 0 1.525783 2.851498 0.926064 11 1 0 1.375383 4.605911 1.103284 12 6 0 1.009396 3.951883 -0.927214 13 1 0 1.619200 3.240697 -1.458650 14 1 0 1.428478 4.943174 -1.147136 15 6 0 0.744852 1.672417 -1.571876 16 6 0 -0.650593 1.743903 -1.127594 17 6 0 -0.635836 1.562430 0.242129 18 6 0 0.754423 1.415789 0.665795 19 8 0 1.564797 1.646848 -0.454993 20 1 0 -1.482993 1.775739 -1.809593 21 1 0 -1.456795 1.419591 0.924961 22 8 0 1.216600 1.731346 -2.673454 23 8 0 1.217333 1.270554 1.761475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376169 0.000000 3 C 2.401591 2.798474 0.000000 4 C 1.403315 2.422914 1.375130 0.000000 5 H 1.088099 2.133309 3.379930 2.154316 0.000000 6 H 2.127751 1.088430 3.885777 3.399276 2.437897 7 H 3.388499 3.886006 1.087851 2.134181 4.276187 8 H 2.160089 3.399309 2.141776 1.087034 2.473246 9 C 2.936160 2.564019 1.524140 2.560389 4.023853 10 H 3.737102 3.307795 2.093755 3.284384 4.809189 11 H 3.638991 3.298089 2.131211 3.178167 4.691637 12 C 2.581646 1.539075 2.607226 2.991766 3.552835 13 H 3.298754 2.092485 3.368129 3.805340 4.185173 14 H 3.195108 2.154898 3.323306 3.667535 4.065914 15 C 3.261698 2.452600 3.520270 3.740628 3.973769 16 C 2.327242 2.175825 2.915898 2.726587 2.905445 17 C 2.739551 2.942717 2.167742 2.376837 3.478980 18 C 3.726190 3.506701 2.464488 3.304602 4.644528 19 O 3.869343 3.149864 3.192748 3.908110 4.784655 20 H 2.283833 2.363646 3.612283 3.012408 2.434871 21 H 3.058068 3.660153 2.330771 2.340500 3.632755 22 O 3.934534 2.867631 4.563100 4.686575 4.504001 23 O 4.649816 4.519466 2.842896 3.949198 5.604284 6 7 8 9 10 6 H 0.000000 7 H 4.972859 0.000000 8 H 4.280845 2.464316 0.000000 9 C 3.546374 2.221187 3.539485 0.000000 10 H 4.221382 2.462003 4.182897 1.096725 0.000000 11 H 4.219381 2.531148 4.055050 1.099714 1.769744 12 C 2.237227 3.575422 4.077683 1.551454 2.216336 13 H 2.452533 4.275821 4.881437 2.225519 2.418070 14 H 2.574322 4.226225 4.713204 2.189276 2.946649 15 C 2.771020 4.358004 4.656906 2.999252 2.870503 16 C 2.703213 3.750798 3.464440 3.077920 3.190751 17 C 3.773284 2.694888 2.972489 2.702822 2.608075 18 C 4.342966 2.789310 4.041291 2.317496 1.650454 19 O 3.746348 3.800644 4.837148 2.414200 1.833036 20 H 2.579001 4.475458 3.569963 3.940396 4.206401 21 H 4.523166 2.533915 2.526569 3.343826 3.308494 22 O 2.738667 5.462921 5.629587 3.847509 3.782442 23 O 5.422790 2.723930 4.557171 2.726196 1.814507 11 12 13 14 15 11 H 0.000000 12 C 2.164399 0.000000 13 H 2.913205 1.077066 0.000000 14 H 2.276171 1.098477 1.741219 0.000000 15 C 4.019880 2.383598 1.799112 3.368322 0.000000 16 C 4.156019 2.769638 2.738969 3.815528 1.466208 17 C 3.748248 3.127880 3.285485 4.197722 2.282326 18 C 3.279309 3.005739 2.931108 4.022874 2.252360 19 O 3.349651 2.417571 1.884314 3.370966 1.385782 20 H 4.966391 3.424354 3.448603 4.352948 2.242873 21 H 4.266811 3.990634 4.296484 5.003401 3.338468 22 O 4.748904 2.832503 1.978882 3.562355 1.199788 23 O 3.403351 3.802870 3.796336 4.689642 3.390570 16 17 18 19 20 16 C 0.000000 17 C 1.381772 0.000000 18 C 2.301733 1.460758 0.000000 19 O 2.317276 2.309955 1.402234 0.000000 20 H 1.076581 2.229965 3.356060 3.337751 0.000000 21 H 2.228929 1.077329 2.226357 3.329556 2.757773 22 O 2.424097 3.458421 3.385818 2.247209 2.834789 23 O 3.472741 2.414092 1.198288 2.274876 4.505497 21 22 23 21 H 0.000000 22 O 4.493642 0.000000 23 O 2.805874 4.458803 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 -1.925100 1.089349 -0.370875 2 6 0 -0.891908 1.586224 0.390355 3 6 0 -1.437195 -1.157760 0.322008 4 6 0 -2.218091 -0.282807 -0.396073 5 1 0 -2.497653 1.765355 -1.002665 6 1 0 -0.680607 2.653474 0.358560 7 1 0 -1.635941 -2.225906 0.267399 8 1 0 -3.010086 -0.653910 -1.041572 9 6 0 -0.447612 -0.728850 1.398932 10 1 0 0.453547 -1.323408 1.206013 11 1 0 -0.852746 -1.052263 2.368799 12 6 0 -0.149766 0.791605 1.479648 13 1 0 0.887794 1.050874 1.351893 14 1 0 -0.447984 1.185746 2.460653 15 6 0 1.330996 0.898785 -0.385129 16 6 0 0.181873 0.673751 -1.267536 17 6 0 -0.046883 -0.688940 -1.273720 18 6 0 0.920818 -1.315896 -0.376895 19 8 0 1.634735 -0.290060 0.258907 20 1 0 -0.248614 1.447569 -1.879837 21 1 0 -0.711658 -1.271034 -1.890063 22 8 0 1.913846 1.909676 -0.106068 23 8 0 1.056564 -2.465774 -0.068273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1948282 1.1573137 0.8270057 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 866.8479445779 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.881505 0.017661 0.015589 -0.471588 Ang= 56.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.545600941 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D+02 8.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.83D+01 7.80D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.51D-01 1.47D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.72D-03 1.20D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.68D-06 3.10D-04. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.47D-09 9.25D-06. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.30D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.91D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 419 with 72 vectors. Isotropic polarizability for W= 0.000000 104.17 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. Calling FoFJK, ICntrl= 100127 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 -0.012400620 0.044312841 0.009161553 2 6 0.006629005 0.009598802 0.011214162 3 6 0.001063535 0.012200099 -0.011560650 4 6 -0.007986994 0.040823337 0.000644509 5 1 0.000552389 -0.002023021 -0.000807344 6 1 0.000544418 -0.004288449 0.000196984 7 1 0.000866322 -0.003681558 -0.000952982 8 1 0.000251109 -0.002188390 0.000130026 9 6 0.002437483 0.038390213 0.010582375 10 1 0.013372209 0.056234614 0.004413951 11 1 -0.001724444 -0.000372648 0.002341775 12 6 -0.023935549 0.038071390 0.000956275 13 1 0.016343041 0.027440904 0.003824802 14 1 -0.003704513 0.001803583 -0.000177443 15 6 -0.013007559 -0.036366953 -0.013098114 16 6 0.014419235 -0.022177242 -0.011869651 17 6 0.006276901 -0.023107664 0.010715559 18 6 -0.019000673 -0.044390101 -0.008174098 19 8 0.003563974 -0.061096970 -0.001227377 20 1 0.002520789 -0.017180211 -0.001069310 21 1 0.001820446 -0.015949621 -0.003952911 22 8 0.003894946 -0.011219394 -0.014651393 23 8 0.007204548 -0.024833563 0.013359299 ------------------------------------------------------------------- Cartesian Forces: Max 0.061096970 RMS 0.018522858 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088675560 RMS 0.015321673 Search for a saddle point. Step number 8 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 0 0 0 0 0 0 0 Eigenvalues --- -0.02242 -0.00040 0.00819 0.01064 0.01396 Eigenvalues --- 0.01446 0.01627 0.01658 0.01907 0.02020 Eigenvalues --- 0.02278 0.02652 0.03001 0.03339 0.03392 Eigenvalues --- 0.03520 0.03724 0.03824 0.04317 0.04486 Eigenvalues --- 0.05052 0.05334 0.05367 0.05702 0.06094 Eigenvalues --- 0.06177 0.07449 0.08766 0.09447 0.10853 Eigenvalues --- 0.12199 0.12339 0.12835 0.13419 0.14264 Eigenvalues --- 0.15328 0.16741 0.17786 0.19673 0.21172 Eigenvalues --- 0.21503 0.23848 0.24917 0.26291 0.27524 Eigenvalues --- 0.29483 0.30823 0.32164 0.32641 0.33063 Eigenvalues --- 0.35365 0.35710 0.35842 0.35973 0.36047 Eigenvalues --- 0.38073 0.38274 0.41820 0.43766 0.45317 Eigenvalues --- 0.45468 0.92494 0.937231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D11 D31 1 0.47213 0.42391 0.21470 -0.19671 -0.19241 D37 D13 D12 D36 D35 1 0.18723 -0.17089 -0.16546 0.16132 0.16122 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03973 -0.08306 0.00642 -0.02242 2 R2 -0.03938 0.09382 -0.00054 -0.00040 3 R3 -0.00044 -0.00002 0.00104 0.00819 4 R4 0.00132 0.00128 0.00751 0.01064 5 R5 0.01116 -0.01820 0.00035 0.01396 6 R6 -0.47384 0.47213 0.00065 0.01446 7 R7 0.03966 -0.07961 -0.00181 0.01627 8 R8 0.00146 0.00074 -0.00168 0.01658 9 R9 0.00407 -0.00705 -0.00394 0.01907 10 R10 -0.42878 0.42391 0.00984 0.02020 11 R11 -0.00019 0.00053 -0.00824 0.02278 12 R12 0.00353 -0.00289 0.00284 0.02652 13 R13 -0.00176 0.00053 -0.00335 0.03001 14 R14 -0.00635 0.01783 0.00874 0.03339 15 R15 0.20862 -0.00085 -0.00054 0.03392 16 R16 0.00418 -0.00051 -0.00367 0.03520 17 R17 -0.00147 0.00119 -0.00393 0.03724 18 R18 0.00232 -0.01347 0.00348 0.03824 19 R19 0.00373 -0.00022 0.00973 0.04317 20 R20 -0.00051 0.00207 0.00158 0.04486 21 R21 0.06359 -0.09191 0.00525 0.05052 22 R22 0.00514 -0.00180 -0.00003 0.05334 23 R23 0.01556 -0.00316 -0.00150 0.05367 24 R24 0.00497 -0.00151 -0.01348 0.05702 25 R25 0.01490 0.00436 0.01050 0.06094 26 R26 -0.00016 0.00004 0.01432 0.06177 27 A1 -0.01241 0.01145 -0.00344 0.07449 28 A2 0.00148 0.00781 -0.01666 0.08766 29 A3 0.01110 -0.01565 -0.01144 0.09447 30 A4 -0.00549 0.01184 -0.01390 0.10853 31 A5 -0.00921 0.01511 0.00874 0.12199 32 A6 0.06990 -0.11007 -0.01330 0.12339 33 A7 -0.00764 -0.00079 0.03977 0.12835 34 A8 0.01080 0.02448 -0.00257 0.13419 35 A9 0.03589 -0.04658 0.05076 0.14264 36 A10 -0.00825 0.01300 0.06533 0.15328 37 A11 -0.00337 0.00552 -0.05222 0.16741 38 A12 0.05344 -0.09939 0.03294 0.17786 39 A13 -0.01147 0.00587 0.02288 0.19673 40 A14 0.03844 0.01289 -0.02311 0.21172 41 A15 0.02906 -0.03689 0.00906 0.21503 42 A16 -0.00989 0.01700 -0.01896 0.23848 43 A17 0.01039 -0.01909 0.00480 0.24917 44 A18 0.00016 0.00729 -0.04036 0.26291 45 A19 0.00122 0.01654 0.01772 0.27524 46 A20 0.00007 -0.01964 0.04114 0.29483 47 A21 -0.01300 0.01235 0.04686 0.30823 48 A22 -0.00335 0.00061 0.02691 0.32164 49 A23 0.00496 0.00390 -0.01467 0.32641 50 A24 0.01003 -0.01481 0.00061 0.33063 51 A25 -0.01326 0.00630 0.04359 0.35365 52 A26 -0.00550 0.01333 -0.02057 0.35710 53 A27 0.01100 -0.00106 0.00171 0.35842 54 A28 -0.00071 -0.01578 -0.01632 0.35973 55 A29 -0.01111 0.01931 -0.02505 0.36047 56 A30 0.00443 -0.01876 -0.00339 0.38073 57 A31 0.00275 0.00165 -0.00581 0.38274 58 A32 -0.00273 0.00968 0.02893 0.41820 59 A33 -0.00076 -0.00975 -0.07714 0.43766 60 A34 0.00446 0.00361 -0.03823 0.45317 61 A35 0.09479 -0.08649 0.07558 0.45468 62 A36 0.01105 -0.01550 0.00228 0.92494 63 A37 0.04763 -0.04232 0.03047 0.93723 64 A38 0.00105 0.01409 0.000001000.00000 65 A39 0.00285 -0.00710 0.000001000.00000 66 A40 -0.02844 0.01612 0.000001000.00000 67 A41 0.03607 -0.01683 0.000001000.00000 68 A42 0.08952 -0.08047 0.000001000.00000 69 A43 0.03388 -0.03683 0.000001000.00000 70 A44 -0.00874 0.01026 0.000001000.00000 71 A45 -0.02421 0.01263 0.000001000.00000 72 A46 0.01352 -0.00622 0.000001000.00000 73 A47 -0.00627 0.00526 0.000001000.00000 74 A48 0.00272 -0.00678 0.000001000.00000 75 A49 0.00517 0.00554 0.000001000.00000 76 A50 -0.07246 0.00371 0.000001000.00000 77 A51 -0.04475 0.01412 0.000001000.00000 78 A52 0.02160 -0.02321 0.000001000.00000 79 D1 -0.00379 0.04685 0.000001000.00000 80 D2 -0.14811 0.21470 0.000001000.00000 81 D3 -0.05290 0.07693 0.000001000.00000 82 D4 -0.00804 -0.03547 0.000001000.00000 83 D5 -0.15236 0.13238 0.000001000.00000 84 D6 -0.05715 -0.00540 0.000001000.00000 85 D7 0.00493 -0.01278 0.000001000.00000 86 D8 -0.00423 -0.08507 0.000001000.00000 87 D9 0.00890 0.06996 0.000001000.00000 88 D10 -0.00026 -0.00233 0.000001000.00000 89 D11 0.13386 -0.19671 0.000001000.00000 90 D12 0.12425 -0.16546 0.000001000.00000 91 D13 0.13232 -0.17089 0.000001000.00000 92 D14 -0.00603 -0.03257 0.000001000.00000 93 D15 -0.01564 -0.00131 0.000001000.00000 94 D16 -0.00757 -0.00674 0.000001000.00000 95 D17 0.02394 -0.03041 0.000001000.00000 96 D18 0.01433 0.00085 0.000001000.00000 97 D19 0.02240 -0.00458 0.000001000.00000 98 D20 -0.01749 -0.00808 0.000001000.00000 99 D21 0.01454 -0.02106 0.000001000.00000 100 D22 0.00594 -0.02461 0.000001000.00000 101 D23 -0.02761 0.00766 0.000001000.00000 102 D24 0.00442 -0.00532 0.000001000.00000 103 D25 -0.00418 -0.00887 0.000001000.00000 104 D26 -0.03645 0.02048 0.000001000.00000 105 D27 -0.00442 0.00751 0.000001000.00000 106 D28 -0.01302 0.00396 0.000001000.00000 107 D29 -0.00268 -0.03859 0.000001000.00000 108 D30 0.00703 0.03293 0.000001000.00000 109 D31 0.14361 -0.19241 0.000001000.00000 110 D32 0.15332 -0.12090 0.000001000.00000 111 D33 0.07093 -0.07833 0.000001000.00000 112 D34 0.08063 -0.00682 0.000001000.00000 113 D35 -0.14065 0.16122 0.000001000.00000 114 D36 -0.13745 0.16132 0.000001000.00000 115 D37 -0.14186 0.18723 0.000001000.00000 116 D38 -0.00016 0.01245 0.000001000.00000 117 D39 0.00303 0.01256 0.000001000.00000 118 D40 -0.00138 0.03846 0.000001000.00000 119 D41 -0.05627 0.01591 0.000001000.00000 120 D42 -0.05308 0.01602 0.000001000.00000 121 D43 -0.05749 0.04192 0.000001000.00000 122 D44 0.00210 0.00955 0.000001000.00000 123 D45 0.01988 -0.00429 0.000001000.00000 124 D46 0.00998 0.01198 0.000001000.00000 125 D47 0.00682 -0.00305 0.000001000.00000 126 D48 0.02459 -0.01689 0.000001000.00000 127 D49 0.01470 -0.00062 0.000001000.00000 128 D50 0.01328 -0.00767 0.000001000.00000 129 D51 0.03106 -0.02151 0.000001000.00000 130 D52 0.02116 -0.00524 0.000001000.00000 131 D53 -0.05972 0.04319 0.000001000.00000 132 D54 -0.06052 0.02884 0.000001000.00000 133 D55 -0.04742 0.01329 0.000001000.00000 134 D56 0.00621 0.00224 0.000001000.00000 135 D57 0.00390 -0.02030 0.000001000.00000 136 D58 0.00469 -0.02188 0.000001000.00000 137 D59 0.00188 0.03729 0.000001000.00000 138 D60 -0.00043 0.01474 0.000001000.00000 139 D61 0.00036 0.01317 0.000001000.00000 140 D62 0.00723 0.03076 0.000001000.00000 141 D63 0.00492 0.00821 0.000001000.00000 142 D64 0.00571 0.00663 0.000001000.00000 143 D65 0.11028 -0.04354 0.000001000.00000 144 D66 0.07086 -0.01986 0.000001000.00000 145 D67 0.05323 0.00345 0.000001000.00000 146 D68 0.01649 0.04334 0.000001000.00000 147 D69 0.17537 -0.10547 0.000001000.00000 148 D70 0.04181 -0.03781 0.000001000.00000 149 D71 0.00507 0.00207 0.000001000.00000 150 D72 0.16395 -0.14674 0.000001000.00000 151 D73 0.02283 -0.07300 0.000001000.00000 152 D74 -0.01971 -0.07044 0.000001000.00000 153 D75 0.03259 -0.03759 0.000001000.00000 154 D76 -0.00994 -0.03503 0.000001000.00000 155 D77 -0.00419 -0.00099 0.000001000.00000 156 D78 -0.11145 0.08967 0.000001000.00000 157 D79 0.06332 -0.06085 0.000001000.00000 158 D80 0.10332 -0.09545 0.000001000.00000 159 D81 -0.00394 -0.00479 0.000001000.00000 160 D82 0.17083 -0.15531 0.000001000.00000 161 D83 -0.06620 0.06430 0.000001000.00000 162 D84 -0.17346 0.15496 0.000001000.00000 163 D85 0.00131 0.00444 0.000001000.00000 164 D86 -0.07550 0.00733 0.000001000.00000 165 D87 -0.06114 0.04309 0.000001000.00000 166 D88 -0.01002 -0.03519 0.000001000.00000 167 D89 0.00434 0.00058 0.000001000.00000 168 D90 -0.17164 0.10283 0.000001000.00000 169 D91 -0.15728 0.13860 0.000001000.00000 170 D92 -0.07791 0.08272 0.000001000.00000 171 D93 0.01752 0.06676 0.000001000.00000 172 D94 -0.09069 0.05170 0.000001000.00000 173 D95 0.00474 0.03574 0.000001000.00000 RFO step: Lambda0=1.706878850D-03 Lambda=-1.11410925D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.04592738 RMS(Int)= 0.00120451 Iteration 2 RMS(Cart)= 0.00110387 RMS(Int)= 0.00069399 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00069398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60058 0.00719 0.00000 0.01643 0.01683 2.61741 R2 2.65188 -0.01054 0.00000 -0.00897 -0.00871 2.64317 R3 2.05621 -0.00023 0.00000 -0.00010 -0.00010 2.05610 R4 2.05684 -0.00058 0.00000 -0.00118 -0.00118 2.05565 R5 2.90843 -0.00504 0.00000 -0.00354 -0.00390 2.90454 R6 4.11171 0.08868 0.00000 -0.05820 -0.05859 4.05313 R7 2.59862 0.00918 0.00000 0.00236 0.00222 2.60084 R8 2.05574 -0.00041 0.00000 0.00053 0.00053 2.05627 R9 2.88021 0.00495 0.00000 -0.01205 -0.01201 2.86820 R10 4.09644 0.06575 0.00000 0.19907 0.19945 4.29589 R11 2.05420 -0.00010 0.00000 0.00010 0.00010 2.05430 R12 2.07251 0.02759 0.00000 0.00713 0.00668 2.07919 R13 2.07816 0.00008 0.00000 -0.00140 -0.00140 2.07676 R14 2.93182 -0.00849 0.00000 -0.00596 -0.00656 2.92526 R15 3.46394 0.07773 0.00000 0.13104 0.13152 3.59545 R16 2.03536 -0.01075 0.00000 0.00637 0.00637 2.04173 R17 2.07582 0.00025 0.00000 -0.00107 -0.00107 2.07475 R18 2.77073 0.00172 0.00000 0.02534 0.02585 2.79658 R19 2.61875 0.02437 0.00000 0.00095 0.00100 2.61975 R20 2.26727 0.01443 0.00000 0.00148 0.00148 2.26875 R21 2.61117 0.01525 0.00000 0.01429 0.01485 2.62602 R22 2.03444 -0.00178 0.00000 0.00162 0.00162 2.03607 R23 2.76043 -0.00593 0.00000 -0.01711 -0.01704 2.74339 R24 2.03586 -0.00178 0.00000 -0.00172 -0.00172 2.03414 R25 2.64984 0.00612 0.00000 0.01782 0.01680 2.66664 R26 2.26444 0.01801 0.00000 0.00554 0.00554 2.26997 A1 2.11732 -0.00487 0.00000 -0.00723 -0.00770 2.10962 A2 2.08509 0.00167 0.00000 0.00017 -0.00023 2.08486 A3 2.07967 0.00305 0.00000 0.00475 0.00440 2.08407 A4 2.07558 -0.00247 0.00000 0.00001 -0.00022 2.07536 A5 2.17379 0.00281 0.00000 -0.02288 -0.02634 2.14744 A6 1.36700 0.01327 0.00000 0.07457 0.07582 1.44282 A7 2.01896 -0.00312 0.00000 0.00693 0.00626 2.02522 A8 1.86831 -0.00773 0.00000 -0.03394 -0.03410 1.83421 A9 1.65570 0.00925 0.00000 0.03585 0.03674 1.69243 A10 2.08838 -0.00479 0.00000 -0.00839 -0.00800 2.08038 A11 2.16352 -0.00104 0.00000 0.00573 0.00507 2.16859 A12 1.41234 0.01522 0.00000 0.02340 0.02364 1.43599 A13 2.01574 0.00349 0.00000 0.00217 0.00238 2.01812 A14 1.86772 -0.01518 0.00000 -0.01160 -0.01180 1.85591 A15 1.61366 0.01044 0.00000 -0.00944 -0.00940 1.60426 A16 2.08771 -0.00096 0.00000 0.00045 -0.00017 2.08755 A17 2.09046 0.00091 0.00000 0.00189 0.00218 2.09265 A18 2.10205 -0.00038 0.00000 -0.00280 -0.00247 2.09957 A19 1.83035 -0.00868 0.00000 0.00092 0.00110 1.83144 A20 1.87674 0.00288 0.00000 0.00619 0.00621 1.88295 A21 2.02327 -0.00261 0.00000 -0.01433 -0.01467 2.00860 A22 1.87382 0.00681 0.00000 -0.00173 -0.00157 1.87226 A23 1.96351 0.00707 0.00000 0.00086 0.00058 1.96409 A24 1.88920 -0.00469 0.00000 0.00873 0.00899 1.89820 A25 1.89100 0.03425 0.00000 0.05589 0.05569 1.94668 A26 1.95690 -0.00015 0.00000 0.01163 0.01078 1.96768 A27 1.82997 0.00413 0.00000 0.02528 0.02547 1.85544 A28 1.89221 0.00312 0.00000 -0.00735 -0.00684 1.88538 A29 1.99838 -0.00542 0.00000 -0.03620 -0.03616 1.96222 A30 1.92408 0.00469 0.00000 0.00924 0.00953 1.93361 A31 1.85572 -0.00639 0.00000 -0.00208 -0.00228 1.85344 A32 1.89633 0.00017 0.00000 -0.00578 -0.00563 1.89070 A33 2.27842 -0.00146 0.00000 -0.00364 -0.00380 2.27462 A34 2.10394 0.00103 0.00000 0.00842 0.00837 2.11232 A35 1.43422 0.03428 0.00000 0.06025 0.06042 1.49463 A36 1.91271 -0.01115 0.00000 0.01923 0.01910 1.93180 A37 1.50534 0.00004 0.00000 0.04230 0.04287 1.54821 A38 1.85856 -0.00443 0.00000 -0.01050 -0.01237 1.84619 A39 2.14761 0.00121 0.00000 -0.00309 -0.00732 2.14030 A40 2.26543 -0.00005 0.00000 -0.00676 -0.00962 2.25581 A41 1.89249 -0.00950 0.00000 -0.03784 -0.03830 1.85418 A42 1.45063 0.01825 0.00000 0.01824 0.01839 1.46901 A43 1.47919 0.00231 0.00000 -0.01530 -0.01531 1.46389 A44 1.88689 0.00398 0.00000 0.00908 0.00991 1.89680 A45 2.26213 0.00114 0.00000 -0.00469 -0.00605 2.25608 A46 2.12718 -0.00658 0.00000 0.00064 0.00026 2.12744 A47 1.87723 0.00408 0.00000 0.00016 -0.00055 1.87669 A48 2.27186 -0.00353 0.00000 0.01487 0.01526 2.28711 A49 2.12652 -0.00060 0.00000 -0.01487 -0.01456 2.11196 A50 2.19261 -0.02285 0.00000 -0.03169 -0.03190 2.16071 A51 1.04001 0.02368 0.00000 0.03005 0.03019 1.07020 A52 1.88104 -0.00744 0.00000 -0.00043 -0.00033 1.88071 D1 3.11088 0.00046 0.00000 -0.01319 -0.01292 3.09797 D2 -0.22336 -0.01780 0.00000 -0.11461 -0.11343 -0.33679 D3 1.31026 0.00222 0.00000 -0.01302 -0.01398 1.29629 D4 0.02028 0.00385 0.00000 0.03978 0.04001 0.06029 D5 2.96922 -0.01442 0.00000 -0.06164 -0.06050 2.90872 D6 -1.78034 0.00561 0.00000 0.03995 0.03895 -1.74139 D7 -0.03284 -0.00394 0.00000 0.03855 0.03899 0.00615 D8 -3.09216 0.00200 0.00000 0.04505 0.04522 -3.04694 D9 3.05791 -0.00736 0.00000 -0.01439 -0.01405 3.04387 D10 -0.00140 -0.00142 0.00000 -0.00789 -0.00782 -0.00922 D11 0.24448 0.02362 0.00000 0.12243 0.12212 0.36660 D12 2.42285 0.01964 0.00000 0.10184 0.10128 2.52413 D13 -1.88372 0.01568 0.00000 0.10834 0.10784 -1.77589 D14 -3.08414 0.00593 0.00000 0.02341 0.02375 -3.06039 D15 -0.90578 0.00194 0.00000 0.00282 0.00291 -0.90287 D16 1.07084 -0.00202 0.00000 0.00932 0.00946 1.08030 D17 -1.13718 0.00130 0.00000 0.00625 0.00693 -1.13025 D18 1.04119 -0.00269 0.00000 -0.01434 -0.01391 1.02727 D19 3.01780 -0.00665 0.00000 -0.00784 -0.00736 3.01045 D20 -2.93308 -0.00296 0.00000 0.01964 0.01885 -2.91423 D21 -1.10427 0.00425 0.00000 0.02755 0.02664 -1.07763 D22 1.18411 0.00172 0.00000 0.04208 0.04047 1.22458 D23 1.30899 -0.00412 0.00000 -0.00077 -0.00027 1.30872 D24 3.13780 0.00309 0.00000 0.00714 0.00753 -3.13786 D25 -0.85701 0.00056 0.00000 0.02167 0.02135 -0.83565 D26 -0.76355 -0.00237 0.00000 -0.01345 -0.01174 -0.77529 D27 1.06526 0.00484 0.00000 -0.00555 -0.00394 1.06132 D28 -2.92955 0.00231 0.00000 0.00898 0.00989 -2.91966 D29 -3.09364 0.00311 0.00000 0.02053 0.02030 -3.07335 D30 -0.03488 -0.00281 0.00000 0.01421 0.01426 -0.02062 D31 0.24526 0.01739 0.00000 0.02344 0.02348 0.26874 D32 -2.97916 0.01148 0.00000 0.01712 0.01745 -2.96171 D33 -1.27020 -0.00596 0.00000 0.02012 0.01967 -1.25053 D34 1.78856 -0.01188 0.00000 0.01380 0.01364 1.80220 D35 -2.37305 -0.01048 0.00000 0.00182 0.00178 -2.37127 D36 1.91944 -0.01542 0.00000 0.00068 0.00035 1.91980 D37 -0.19654 -0.00980 0.00000 -0.00581 -0.00618 -0.20273 D38 0.95841 0.00409 0.00000 0.00573 0.00595 0.96436 D39 -1.03228 -0.00084 0.00000 0.00459 0.00452 -1.02776 D40 3.13492 0.00478 0.00000 -0.00189 -0.00201 3.13291 D41 -0.96450 0.01501 0.00000 0.02331 0.02367 -0.94083 D42 -2.95519 0.01007 0.00000 0.02217 0.02224 -2.93295 D43 1.21201 0.01569 0.00000 0.01568 0.01570 1.22771 D44 1.03130 0.00156 0.00000 0.00746 0.00703 1.03834 D45 2.89612 0.01168 0.00000 0.02367 0.02354 2.91965 D46 -1.23954 0.00104 0.00000 0.02401 0.02331 -1.21623 D47 3.09717 0.00078 0.00000 0.00498 0.00492 3.10210 D48 -1.32120 0.01090 0.00000 0.02120 0.02143 -1.29977 D49 0.82633 0.00026 0.00000 0.02154 0.02120 0.84753 D50 -1.13312 0.00517 0.00000 0.00140 0.00174 -1.13138 D51 0.73169 0.01530 0.00000 0.01762 0.01825 0.74994 D52 2.87922 0.00466 0.00000 0.01796 0.01802 2.89724 D53 1.71427 -0.02520 0.00000 -0.01102 -0.01131 1.70296 D54 -2.57618 -0.02301 0.00000 -0.00433 -0.00444 -2.58062 D55 -0.49955 -0.02023 0.00000 0.00580 0.00597 -0.49358 D56 -0.03922 -0.00886 0.00000 -0.06038 -0.06101 -0.10023 D57 -2.12127 -0.01027 0.00000 -0.07622 -0.07611 -2.19738 D58 2.07067 -0.00173 0.00000 -0.05549 -0.05564 2.01503 D59 2.06704 -0.01688 0.00000 -0.06947 -0.07024 1.99680 D60 -0.01501 -0.01829 0.00000 -0.08531 -0.08534 -0.10035 D61 -2.10625 -0.00975 0.00000 -0.06458 -0.06487 -2.17112 D62 -2.14853 -0.00726 0.00000 -0.06542 -0.06595 -2.21448 D63 2.05261 -0.00867 0.00000 -0.08126 -0.08105 1.97156 D64 -0.03863 -0.00013 0.00000 -0.06053 -0.06058 -0.09921 D65 -0.25389 0.02624 0.00000 0.03305 0.03284 -0.22105 D66 -1.83955 0.00642 0.00000 -0.00591 -0.00442 -1.84397 D67 1.73924 -0.01730 0.00000 -0.01614 -0.01585 1.72340 D68 -0.14914 -0.01500 0.00000 -0.05277 -0.05215 -0.20129 D69 3.14105 0.00588 0.00000 0.07738 0.07732 -3.06482 D70 -1.29870 -0.01447 0.00000 -0.00514 -0.00488 -1.30359 D71 3.09610 -0.01218 0.00000 -0.04177 -0.04119 3.05491 D72 0.10311 0.00870 0.00000 0.08838 0.08828 0.19138 D73 -0.91947 -0.00770 0.00000 0.00273 0.00366 -0.91581 D74 0.21319 0.01624 0.00000 0.03886 0.03890 0.25209 D75 2.13071 -0.01036 0.00000 -0.00770 -0.00684 2.12387 D76 -3.01982 0.01358 0.00000 0.02842 0.02840 -2.99142 D77 0.04881 -0.00682 0.00000 -0.01250 -0.01280 0.03601 D78 -1.49803 -0.02519 0.00000 -0.02347 -0.02349 -1.52152 D79 1.77083 -0.01155 0.00000 -0.06936 -0.06937 1.70147 D80 1.57421 0.02616 0.00000 0.05542 0.05477 1.62898 D81 0.02737 0.00780 0.00000 0.04445 0.04407 0.07144 D82 -2.98696 0.02144 0.00000 -0.00144 -0.00180 -2.98875 D83 -1.72962 0.00347 0.00000 -0.08628 -0.08613 -1.81575 D84 3.00672 -0.01490 0.00000 -0.09725 -0.09682 2.90990 D85 -0.00760 -0.00126 0.00000 -0.14314 -0.14269 -0.15029 D86 -1.76982 0.00741 0.00000 0.01206 0.01248 -1.75734 D87 1.23897 0.00707 0.00000 0.01198 0.01229 1.25126 D88 0.10103 0.00288 0.00000 -0.02242 -0.02232 0.07871 D89 3.10983 0.00254 0.00000 -0.02250 -0.02251 3.08732 D90 3.12722 -0.00889 0.00000 0.01865 0.01888 -3.13709 D91 -0.14717 -0.00923 0.00000 0.01857 0.01869 -0.12848 D92 1.92475 -0.03380 0.00000 -0.04806 -0.04757 1.87718 D93 -0.19422 -0.01137 0.00000 -0.01204 -0.01220 -0.20642 D94 -1.09746 -0.03319 0.00000 -0.05060 -0.05001 -1.14747 D95 3.06676 -0.01076 0.00000 -0.01458 -0.01465 3.05211 Item Value Threshold Converged? Maximum Force 0.088676 0.000450 NO RMS Force 0.015322 0.000300 NO Maximum Displacement 0.175683 0.001800 NO RMS Displacement 0.046100 0.001200 NO Predicted change in Energy=-4.873667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586882 3.920088 -0.879723 2 6 0 -0.394802 3.826863 -1.578784 3 6 0 -0.444057 3.552015 1.196627 4 6 0 -1.615935 3.779175 0.511565 5 1 0 -2.522879 4.007795 -1.427497 6 1 0 -0.414375 3.900497 -2.663917 7 1 0 -0.481756 3.379607 2.270349 8 1 0 -2.568509 3.766909 1.035217 9 6 0 0.941120 3.766194 0.614320 10 1 0 1.517909 2.881121 0.921777 11 1 0 1.387083 4.636589 1.115596 12 6 0 0.981161 3.998277 -0.915643 13 1 0 1.648055 3.313374 -1.419133 14 1 0 1.346551 5.007360 -1.147256 15 6 0 0.780304 1.607342 -1.590166 16 6 0 -0.628665 1.737062 -1.156530 17 6 0 -0.624550 1.509841 0.214391 18 6 0 0.748857 1.341393 0.653627 19 8 0 1.582969 1.575145 -0.460323 20 1 0 -1.453997 1.714524 -1.848768 21 1 0 -1.455863 1.387577 0.887180 22 8 0 1.260822 1.639349 -2.689917 23 8 0 1.211901 1.177587 1.749839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385074 0.000000 3 C 2.398490 2.789422 0.000000 4 C 1.398708 2.421363 1.376303 0.000000 5 H 1.088044 2.141106 3.378648 2.152853 0.000000 6 H 2.135065 1.087804 3.876354 3.397374 2.446638 7 H 3.381772 3.876007 1.088130 2.130572 4.270230 8 H 2.157325 3.400235 2.141384 1.087087 2.474887 9 C 2.940517 2.568672 1.517785 2.559152 4.028235 10 H 3.736921 3.287202 2.091638 3.285689 4.807957 11 H 3.652279 3.330234 2.129775 3.180901 4.706432 12 C 2.569483 1.537014 2.586905 2.971504 3.541240 13 H 3.335248 2.112446 3.357988 3.820759 4.228355 14 H 3.139866 2.147580 3.289087 3.610602 4.006264 15 C 3.384833 2.511430 3.612068 3.856954 4.086521 16 C 2.400085 2.144822 2.977497 2.815577 2.969462 17 C 2.816462 2.938852 2.273288 2.494200 3.541077 18 C 3.802171 3.531172 2.569970 3.399294 4.705851 19 O 3.965175 3.198870 3.280600 4.004411 4.869415 20 H 2.412721 2.378395 3.697403 3.140093 2.564970 21 H 3.090748 3.627250 2.409212 2.426201 3.655379 22 O 4.072836 2.959886 4.655119 4.806670 4.638926 23 O 4.719014 4.547515 2.947228 4.037108 5.661636 6 7 8 9 10 6 H 0.000000 7 H 4.962142 0.000000 8 H 4.282725 2.455624 0.000000 9 C 3.549964 2.217309 3.534777 0.000000 10 H 4.198815 2.462883 4.182857 1.100259 0.000000 11 H 4.251094 2.531012 4.050866 1.098976 1.770974 12 C 2.239094 3.559975 4.057036 1.547983 2.216359 13 H 2.479480 4.260606 4.899892 2.199939 2.384039 14 H 2.574154 4.203845 4.650763 2.192719 2.971726 15 C 2.799778 4.431400 4.771888 3.089703 2.911431 16 C 2.645484 3.803031 3.561886 3.117293 3.199376 17 C 3.747541 2.782693 3.089836 2.775319 2.640252 18 C 4.348358 2.877936 4.127185 2.432729 1.741868 19 O 3.775245 3.869851 4.926991 2.523396 1.902632 20 H 2.554165 4.548064 3.711036 4.001593 4.227185 21 H 4.473226 2.613470 2.630801 3.387891 3.327941 22 O 2.814206 5.537989 5.750383 3.942545 3.827849 23 O 5.435095 2.826357 4.637539 2.839650 1.918686 11 12 13 14 15 11 H 0.000000 12 C 2.167521 0.000000 13 H 2.871212 1.080436 0.000000 14 H 2.293385 1.097909 1.741956 0.000000 15 C 4.106783 2.492367 1.921663 3.475187 0.000000 16 C 4.199173 2.786155 2.781578 3.820525 1.479885 17 C 3.825623 3.169794 3.329544 4.239335 2.289006 18 C 3.388077 3.094447 2.998933 4.127921 2.259718 19 O 3.448816 2.537924 1.986201 3.508258 1.386310 20 H 5.039609 3.466446 3.516197 4.379265 2.251770 21 H 4.323263 4.000626 4.319963 5.009519 3.344546 22 O 4.845753 2.964929 2.137102 3.705490 1.200572 23 O 3.521029 3.887715 3.846323 4.804004 3.395085 16 17 18 19 20 16 C 0.000000 17 C 1.389630 0.000000 18 C 2.308850 1.451740 0.000000 19 O 2.324273 2.309252 1.411123 0.000000 20 H 1.077439 2.233048 3.354665 3.342211 0.000000 21 H 2.232297 1.076418 2.217538 3.329482 2.755415 22 O 2.435361 3.465026 3.395611 2.253661 2.843137 23 O 3.485352 2.416722 1.201217 2.276085 4.510575 21 22 23 21 H 0.000000 22 O 4.498821 0.000000 23 O 2.811626 4.463973 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 -1.997103 1.030873 -0.446968 2 6 0 -0.963305 1.553682 0.312218 3 6 0 -1.472510 -1.188815 0.295018 4 6 0 -2.253092 -0.344139 -0.460907 5 1 0 -2.554704 1.684916 -1.114162 6 1 0 -0.766557 2.622615 0.267606 7 1 0 -1.635687 -2.262674 0.230015 8 1 0 -3.009929 -0.747701 -1.128810 9 6 0 -0.552799 -0.730948 1.412230 10 1 0 0.380726 -1.292806 1.259205 11 1 0 -0.984598 -1.068802 2.364675 12 6 0 -0.319939 0.797659 1.485641 13 1 0 0.729140 1.055816 1.474194 14 1 0 -0.726425 1.209363 2.418740 15 6 0 1.384199 0.932020 -0.328127 16 6 0 0.243232 0.698447 -1.241198 17 6 0 0.074922 -0.680064 -1.290690 18 6 0 1.008821 -1.295989 -0.365477 19 8 0 1.673130 -0.257917 0.321813 20 1 0 -0.127994 1.455048 -1.912482 21 1 0 -0.559359 -1.266314 -1.933087 22 8 0 1.949250 1.950057 -0.035398 23 8 0 1.170224 -2.445367 -0.055957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1909612 1.0953008 0.7974317 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 856.2618527784 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.32D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999642 0.000383 0.023609 -0.012557 Ang= 3.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.595038582 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0079 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D+02 6.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D+01 8.57D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.19D-01 1.42D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.15D-03 1.30D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.66D-06 3.76D-04. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.82D-09 1.17D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.65D-12 2.64D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 5.37D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 419 with 72 vectors. Isotropic polarizability for W= 0.000000 105.63 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. Calling FoFJK, ICntrl= 100127 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 -0.006249798 0.032831030 0.000477540 2 6 0.001859676 0.006961718 0.013981429 3 6 -0.000956087 0.007688015 -0.007553067 4 6 -0.003657152 0.030107705 0.003412662 5 1 0.000352917 -0.001862513 -0.000658559 6 1 0.000785602 -0.003619340 0.000022422 7 1 0.000934760 -0.003389145 -0.000737805 8 1 0.000139429 -0.002002005 0.000107766 9 6 0.000684130 0.023500532 0.010108764 10 1 0.009936888 0.044947852 0.002620844 11 1 -0.001197170 -0.000600304 0.002077831 12 6 -0.017433961 0.021897148 -0.002400994 13 1 0.011410181 0.018238029 0.001618710 14 1 -0.003156061 0.001437481 0.000562079 15 6 -0.008175437 -0.021592480 -0.010137803 16 6 0.014773224 -0.016877432 -0.006186510 17 6 0.001307005 -0.012538769 0.004553564 18 6 -0.009714306 -0.030318742 -0.004472884 19 8 0.000137210 -0.045166997 -0.002324941 20 1 0.002042794 -0.013195535 -0.000578826 21 1 0.000429390 -0.012783509 -0.002883742 22 8 0.001803990 -0.007112543 -0.008307237 23 8 0.003942777 -0.016550194 0.006698756 ------------------------------------------------------------------- Cartesian Forces: Max 0.045166997 RMS 0.013046987 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059880719 RMS 0.010351628 Search for a saddle point. Step number 9 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02034 0.00107 0.00806 0.01116 0.01396 Eigenvalues --- 0.01447 0.01632 0.01666 0.01832 0.01839 Eigenvalues --- 0.02037 0.02537 0.02803 0.03256 0.03328 Eigenvalues --- 0.03442 0.03586 0.03775 0.03801 0.04342 Eigenvalues --- 0.04752 0.05256 0.05324 0.05423 0.05943 Eigenvalues --- 0.06540 0.06856 0.08585 0.09179 0.10514 Eigenvalues --- 0.11461 0.11664 0.12324 0.12645 0.12745 Eigenvalues --- 0.14225 0.16030 0.17292 0.18988 0.20185 Eigenvalues --- 0.21523 0.23453 0.24629 0.25602 0.26331 Eigenvalues --- 0.28794 0.29622 0.32186 0.32770 0.33198 Eigenvalues --- 0.34843 0.35687 0.35892 0.35946 0.35970 Eigenvalues --- 0.38110 0.38435 0.39533 0.41254 0.43507 Eigenvalues --- 0.45165 0.91143 0.927021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D11 D31 1 0.51746 0.40259 0.21114 -0.19630 -0.17675 D13 D37 D84 D12 D72 1 -0.17266 0.17009 0.16484 -0.16456 -0.15764 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04023 -0.08390 0.00676 -0.02034 2 R2 -0.03600 0.08354 -0.00206 0.00107 3 R3 -0.00044 0.00033 0.00000 0.00806 4 R4 0.00150 0.00081 0.00665 0.01116 5 R5 0.01093 -0.01864 0.00063 0.01396 6 R6 -0.46704 0.51746 -0.00034 0.01447 7 R7 0.04105 -0.06995 -0.00221 0.01632 8 R8 0.00143 0.00060 0.00079 0.01666 9 R9 0.00581 -0.00347 -0.00684 0.01832 10 R10 -0.45090 0.40259 0.00603 0.01839 11 R11 -0.00021 0.00020 0.00450 0.02037 12 R12 0.00030 -0.00249 0.00366 0.02537 13 R13 -0.00162 -0.00001 -0.00041 0.02803 14 R14 -0.00450 0.01519 0.01116 0.03256 15 R15 0.20463 -0.00092 0.00011 0.03328 16 R16 0.00353 -0.00002 -0.00234 0.03442 17 R17 -0.00136 0.00182 -0.00197 0.03586 18 R18 0.00260 -0.01732 0.00679 0.03775 19 R19 0.00417 0.00471 0.00319 0.03801 20 R20 -0.00072 0.00207 -0.00229 0.04342 21 R21 0.06042 -0.09260 -0.00379 0.04752 22 R22 0.00507 -0.00331 0.00008 0.05256 23 R23 0.01806 0.00627 -0.00344 0.05324 24 R24 0.00531 -0.00015 -0.00889 0.05423 25 R25 0.01062 -0.00385 0.01005 0.05943 26 R26 -0.00087 -0.00077 0.00695 0.06540 27 A1 -0.01265 0.02010 -0.00338 0.06856 28 A2 0.00227 0.00306 -0.01732 0.08585 29 A3 0.01136 -0.01657 -0.01762 0.09179 30 A4 -0.00736 0.01498 -0.02666 0.10514 31 A5 -0.01523 0.02433 0.02642 0.11461 32 A6 0.06482 -0.11075 -0.01758 0.11664 33 A7 -0.00979 0.00564 -0.03639 0.12324 34 A8 0.01405 0.01410 0.02753 0.12645 35 A9 0.03297 -0.05612 0.04524 0.12745 36 A10 -0.00626 0.01239 0.01247 0.14225 37 A11 -0.00792 0.00490 0.03355 0.16030 38 A12 0.05313 -0.08691 0.03601 0.17292 39 A13 -0.00987 0.00495 -0.02922 0.18988 40 A14 0.03803 0.01098 -0.03035 0.20185 41 A15 0.03192 -0.03480 -0.00393 0.21523 42 A16 -0.01127 0.01516 -0.00992 0.23453 43 A17 0.01095 -0.01674 -0.00243 0.24629 44 A18 0.00121 0.00608 -0.03098 0.25602 45 A19 0.00022 0.01156 0.02152 0.26331 46 A20 0.00004 -0.01514 0.01805 0.28794 47 A21 -0.01091 0.01407 0.03605 0.29622 48 A22 -0.00267 -0.00116 -0.01379 0.32186 49 A23 0.00565 0.00352 -0.00574 0.32770 50 A24 0.00758 -0.01376 0.00079 0.33198 51 A25 -0.02145 0.01275 -0.02905 0.34843 52 A26 -0.00791 0.01658 -0.00603 0.35687 53 A27 0.00765 0.00335 -0.00473 0.35892 54 A28 0.00126 -0.01745 0.00453 0.35946 55 A29 -0.00558 0.01512 -0.00697 0.35970 56 A30 0.00264 -0.01749 -0.00368 0.38110 57 A31 0.00290 -0.00145 -0.00028 0.38435 58 A32 0.00041 0.00566 -0.04778 0.39533 59 A33 -0.00171 -0.00054 0.00564 0.41254 60 A34 0.00261 -0.00145 -0.00851 0.43507 61 A35 0.09075 -0.08946 0.00600 0.45165 62 A36 0.00646 -0.02006 0.00498 0.91143 63 A37 0.04640 -0.05650 0.01497 0.92702 64 A38 -0.00142 0.02106 0.000001000.00000 65 A39 -0.00753 0.00201 0.000001000.00000 66 A40 -0.03368 0.02698 0.000001000.00000 67 A41 0.03879 -0.00833 0.000001000.00000 68 A42 0.08869 -0.07277 0.000001000.00000 69 A43 0.03807 -0.03514 0.000001000.00000 70 A44 -0.00599 0.00525 0.000001000.00000 71 A45 -0.02109 0.00989 0.000001000.00000 72 A46 0.01402 -0.00585 0.000001000.00000 73 A47 -0.00720 0.00461 0.000001000.00000 74 A48 0.00145 -0.00924 0.000001000.00000 75 A49 0.00742 0.00781 0.000001000.00000 76 A50 -0.07094 0.00033 0.000001000.00000 77 A51 -0.04838 0.01284 0.000001000.00000 78 A52 0.02178 -0.01811 0.000001000.00000 79 D1 -0.00128 0.02718 0.000001000.00000 80 D2 -0.13466 0.21114 0.000001000.00000 81 D3 -0.05216 0.07059 0.000001000.00000 82 D4 -0.01286 -0.04557 0.000001000.00000 83 D5 -0.14624 0.13840 0.000001000.00000 84 D6 -0.06374 -0.00216 0.000001000.00000 85 D7 0.00149 -0.02059 0.000001000.00000 86 D8 -0.01006 -0.07908 0.000001000.00000 87 D9 0.01253 0.05328 0.000001000.00000 88 D10 0.00098 -0.00521 0.000001000.00000 89 D11 0.11945 -0.19630 0.000001000.00000 90 D12 0.11281 -0.16456 0.000001000.00000 91 D13 0.12041 -0.17266 0.000001000.00000 92 D14 -0.00998 -0.01586 0.000001000.00000 93 D15 -0.01663 0.01587 0.000001000.00000 94 D16 -0.00902 0.00777 0.000001000.00000 95 D17 0.02191 -0.02965 0.000001000.00000 96 D18 0.01526 0.00209 0.000001000.00000 97 D19 0.02287 -0.00601 0.000001000.00000 98 D20 -0.02047 -0.00538 0.000001000.00000 99 D21 0.01179 -0.01649 0.000001000.00000 100 D22 -0.00109 -0.02018 0.000001000.00000 101 D23 -0.02818 0.00538 0.000001000.00000 102 D24 0.00407 -0.00573 0.000001000.00000 103 D25 -0.00880 -0.00942 0.000001000.00000 104 D26 -0.03424 0.01642 0.000001000.00000 105 D27 -0.00198 0.00531 0.000001000.00000 106 D28 -0.01485 0.00163 0.000001000.00000 107 D29 -0.00612 -0.03904 0.000001000.00000 108 D30 0.00598 0.01852 0.000001000.00000 109 D31 0.14318 -0.17675 0.000001000.00000 110 D32 0.15528 -0.11919 0.000001000.00000 111 D33 0.06623 -0.07353 0.000001000.00000 112 D34 0.07833 -0.01597 0.000001000.00000 113 D35 -0.14432 0.14794 0.000001000.00000 114 D36 -0.14141 0.15040 0.000001000.00000 115 D37 -0.14394 0.17009 0.000001000.00000 116 D38 -0.00019 0.01388 0.000001000.00000 117 D39 0.00272 0.01634 0.000001000.00000 118 D40 0.00019 0.03604 0.000001000.00000 119 D41 -0.05766 0.01858 0.000001000.00000 120 D42 -0.05475 0.02104 0.000001000.00000 121 D43 -0.05728 0.04074 0.000001000.00000 122 D44 -0.00155 0.00759 0.000001000.00000 123 D45 0.01590 -0.00670 0.000001000.00000 124 D46 0.00571 0.00820 0.000001000.00000 125 D47 0.00587 -0.00204 0.000001000.00000 126 D48 0.02332 -0.01633 0.000001000.00000 127 D49 0.01313 -0.00143 0.000001000.00000 128 D50 0.01373 -0.00681 0.000001000.00000 129 D51 0.03118 -0.02110 0.000001000.00000 130 D52 0.02099 -0.00620 0.000001000.00000 131 D53 -0.06429 0.04373 0.000001000.00000 132 D54 -0.06531 0.03142 0.000001000.00000 133 D55 -0.05434 0.01576 0.000001000.00000 134 D56 0.01357 0.01257 0.000001000.00000 135 D57 0.01336 -0.01469 0.000001000.00000 136 D58 0.01157 -0.01095 0.000001000.00000 137 D59 0.01009 0.04134 0.000001000.00000 138 D60 0.00988 0.01408 0.000001000.00000 139 D61 0.00809 0.01781 0.000001000.00000 140 D62 0.01524 0.03299 0.000001000.00000 141 D63 0.01503 0.00573 0.000001000.00000 142 D64 0.01324 0.00947 0.000001000.00000 143 D65 0.10831 -0.04529 0.000001000.00000 144 D66 0.07448 -0.02968 0.000001000.00000 145 D67 0.05652 0.00573 0.000001000.00000 146 D68 0.02505 0.05052 0.000001000.00000 147 D69 0.17166 -0.11994 0.000001000.00000 148 D70 0.04290 -0.03197 0.000001000.00000 149 D71 0.01144 0.01282 0.000001000.00000 150 D72 0.15804 -0.15764 0.000001000.00000 151 D73 0.02391 -0.07611 0.000001000.00000 152 D74 -0.02596 -0.07132 0.000001000.00000 153 D75 0.03569 -0.04258 0.000001000.00000 154 D76 -0.01418 -0.03779 0.000001000.00000 155 D77 -0.00392 0.00054 0.000001000.00000 156 D78 -0.11219 0.08142 0.000001000.00000 157 D79 0.07235 -0.05008 0.000001000.00000 158 D80 0.09795 -0.09632 0.000001000.00000 159 D81 -0.01032 -0.01544 0.000001000.00000 160 D82 0.17422 -0.14694 0.000001000.00000 161 D83 -0.05559 0.08396 0.000001000.00000 162 D84 -0.16385 0.16484 0.000001000.00000 163 D85 0.02068 0.03334 0.000001000.00000 164 D86 -0.07710 0.00858 0.000001000.00000 165 D87 -0.06186 0.03779 0.000001000.00000 166 D88 -0.00745 -0.02376 0.000001000.00000 167 D89 0.00779 0.00545 0.000001000.00000 168 D90 -0.17756 0.09696 0.000001000.00000 169 D91 -0.16233 0.12616 0.000001000.00000 170 D92 -0.07272 0.06931 0.000001000.00000 171 D93 0.02088 0.06007 0.000001000.00000 172 D94 -0.08572 0.04516 0.000001000.00000 173 D95 0.00787 0.03592 0.000001000.00000 RFO step: Lambda0=2.042225223D-03 Lambda=-7.40844148D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.05402597 RMS(Int)= 0.00136846 Iteration 2 RMS(Cart)= 0.00129916 RMS(Int)= 0.00075732 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00075732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61741 0.00314 0.00000 0.01023 0.01050 2.62791 R2 2.64317 -0.00488 0.00000 -0.00645 -0.00594 2.63723 R3 2.05610 -0.00013 0.00000 -0.00037 -0.00037 2.05574 R4 2.05565 -0.00028 0.00000 0.00005 0.00005 2.05570 R5 2.90454 -0.00453 0.00000 -0.01752 -0.01852 2.88602 R6 4.05313 0.05988 0.00000 0.05485 0.05493 4.10805 R7 2.60084 0.00490 0.00000 0.01191 0.01215 2.61299 R8 2.05627 -0.00022 0.00000 -0.00009 -0.00009 2.05618 R9 2.86820 0.00300 0.00000 -0.00192 -0.00161 2.86659 R10 4.29589 0.04683 0.00000 0.07569 0.07551 4.37140 R11 2.05430 -0.00005 0.00000 0.00034 0.00034 2.05463 R12 2.07919 0.01473 0.00000 -0.00008 -0.00144 2.07775 R13 2.07676 -0.00002 0.00000 -0.00174 -0.00174 2.07502 R14 2.92526 -0.00507 0.00000 -0.00350 -0.00461 2.92065 R15 3.59545 0.05602 0.00000 0.21621 0.21726 3.81272 R16 2.04173 -0.00527 0.00000 0.01033 0.01033 2.05206 R17 2.07475 0.00015 0.00000 -0.00062 -0.00062 2.07412 R18 2.79658 0.00048 0.00000 0.00227 0.00285 2.79943 R19 2.61975 0.01503 0.00000 0.01465 0.01532 2.63506 R20 2.26875 0.00814 0.00000 0.00196 0.00196 2.27071 R21 2.62602 0.00864 0.00000 0.01378 0.01401 2.64003 R22 2.03607 -0.00091 0.00000 0.00119 0.00119 2.03725 R23 2.74339 -0.00231 0.00000 0.01087 0.01146 2.75485 R24 2.03414 -0.00068 0.00000 0.00131 0.00131 2.03545 R25 2.66664 0.00288 0.00000 -0.00086 -0.00226 2.66438 R26 2.26997 0.00988 0.00000 0.00282 0.00282 2.27279 A1 2.10962 -0.00348 0.00000 -0.01368 -0.01470 2.09492 A2 2.08486 0.00115 0.00000 0.00244 0.00249 2.08735 A3 2.08407 0.00204 0.00000 0.00725 0.00734 2.09141 A4 2.07536 -0.00174 0.00000 -0.00530 -0.00531 2.07005 A5 2.14744 0.00073 0.00000 -0.01633 -0.01903 2.12841 A6 1.44282 0.01044 0.00000 0.08075 0.08171 1.52454 A7 2.02522 -0.00203 0.00000 0.00032 -0.00036 2.02487 A8 1.83421 -0.00545 0.00000 -0.02735 -0.02752 1.80669 A9 1.69243 0.00561 0.00000 0.01764 0.01800 1.71043 A10 2.08038 -0.00274 0.00000 -0.00406 -0.00365 2.07673 A11 2.16859 -0.00126 0.00000 -0.00868 -0.01165 2.15694 A12 1.43599 0.01106 0.00000 0.06769 0.06868 1.50466 A13 2.01812 0.00233 0.00000 0.00143 0.00195 2.02007 A14 1.85591 -0.01008 0.00000 -0.03103 -0.03173 1.82418 A15 1.60426 0.00635 0.00000 0.01658 0.01677 1.62103 A16 2.08755 -0.00066 0.00000 -0.00265 -0.00365 2.08390 A17 2.09265 0.00064 0.00000 0.00367 0.00378 2.09643 A18 2.09957 -0.00036 0.00000 -0.00421 -0.00406 2.09551 A19 1.83144 -0.00453 0.00000 0.00439 0.00423 1.83567 A20 1.88295 0.00161 0.00000 0.00147 0.00184 1.88479 A21 2.00860 -0.00222 0.00000 -0.01525 -0.01530 1.99330 A22 1.87226 0.00398 0.00000 -0.00188 -0.00116 1.87110 A23 1.96409 0.00358 0.00000 -0.00151 -0.00208 1.96201 A24 1.89820 -0.00199 0.00000 0.01311 0.01287 1.91107 A25 1.94668 0.02240 0.00000 0.05319 0.05138 1.99806 A26 1.96768 0.00021 0.00000 0.00663 0.00566 1.97334 A27 1.85544 0.00358 0.00000 0.02271 0.02299 1.87843 A28 1.88538 0.00146 0.00000 -0.00374 -0.00332 1.88206 A29 1.96222 -0.00422 0.00000 -0.02525 -0.02503 1.93719 A30 1.93361 0.00305 0.00000 0.00742 0.00765 1.94126 A31 1.85344 -0.00416 0.00000 -0.00759 -0.00779 1.84565 A32 1.89070 -0.00046 0.00000 -0.00791 -0.00845 1.88224 A33 2.27462 -0.00080 0.00000 0.00366 0.00378 2.27839 A34 2.11232 0.00113 0.00000 0.00429 0.00473 2.11705 A35 1.49463 0.02171 0.00000 0.06453 0.06422 1.55885 A36 1.93180 -0.00676 0.00000 -0.01095 -0.01073 1.92107 A37 1.54821 0.00059 0.00000 0.02524 0.02543 1.57364 A38 1.84619 -0.00244 0.00000 0.00314 0.00272 1.84891 A39 2.14030 -0.00103 0.00000 -0.01153 -0.01356 2.12674 A40 2.25581 -0.00065 0.00000 -0.01506 -0.01586 2.23995 A41 1.85418 -0.00635 0.00000 -0.01084 -0.01178 1.84240 A42 1.46901 0.01246 0.00000 0.05324 0.05360 1.52261 A43 1.46389 0.00236 0.00000 0.02722 0.02798 1.49187 A44 1.89680 0.00237 0.00000 -0.00436 -0.00399 1.89281 A45 2.25608 0.00068 0.00000 -0.00318 -0.00382 2.25227 A46 2.12744 -0.00377 0.00000 0.00193 -0.00059 2.12685 A47 1.87669 0.00165 0.00000 -0.00196 -0.00249 1.87420 A48 2.28711 -0.00161 0.00000 0.00563 0.00601 2.29313 A49 2.11196 -0.00007 0.00000 -0.00407 -0.00395 2.10801 A50 2.16071 -0.01557 0.00000 -0.04849 -0.04816 2.11255 A51 1.07020 0.01557 0.00000 0.03826 0.03792 1.10812 A52 1.88071 -0.00396 0.00000 0.00248 0.00307 1.88378 D1 3.09797 -0.00020 0.00000 -0.01873 -0.01839 3.07957 D2 -0.33679 -0.01294 0.00000 -0.10537 -0.10463 -0.44142 D3 1.29629 0.00042 0.00000 -0.03087 -0.03116 1.26513 D4 0.06029 0.00303 0.00000 0.02550 0.02566 0.08595 D5 2.90872 -0.00970 0.00000 -0.06114 -0.06058 2.84814 D6 -1.74139 0.00365 0.00000 0.01337 0.01289 -1.72850 D7 0.00615 -0.00236 0.00000 0.00388 0.00391 0.01006 D8 -3.04694 0.00245 0.00000 0.04521 0.04530 -3.00164 D9 3.04387 -0.00565 0.00000 -0.04061 -0.04053 3.00334 D10 -0.00922 -0.00084 0.00000 0.00072 0.00086 -0.00836 D11 0.36660 0.01665 0.00000 0.10519 0.10508 0.47168 D12 2.52413 0.01399 0.00000 0.09355 0.09336 2.61748 D13 -1.77589 0.01161 0.00000 0.09408 0.09398 -1.68190 D14 -3.06039 0.00428 0.00000 0.02007 0.02026 -3.04013 D15 -0.90287 0.00162 0.00000 0.00842 0.00854 -0.89433 D16 1.08030 -0.00076 0.00000 0.00895 0.00917 1.08947 D17 -1.13025 0.00052 0.00000 -0.00145 -0.00149 -1.13174 D18 1.02727 -0.00214 0.00000 -0.01309 -0.01321 1.01406 D19 3.01045 -0.00452 0.00000 -0.01256 -0.01258 2.99787 D20 -2.91423 -0.00222 0.00000 -0.00566 -0.00504 -2.91928 D21 -1.07763 0.00305 0.00000 0.02135 0.02122 -1.05640 D22 1.22458 0.00053 0.00000 0.01352 0.01259 1.23716 D23 1.30872 -0.00290 0.00000 -0.01936 -0.01833 1.29039 D24 -3.13786 0.00237 0.00000 0.00765 0.00794 -3.12991 D25 -0.83565 -0.00015 0.00000 -0.00019 -0.00070 -0.83635 D26 -0.77529 -0.00125 0.00000 -0.01839 -0.01644 -0.79173 D27 1.06132 0.00402 0.00000 0.00862 0.00983 1.07115 D28 -2.91966 0.00150 0.00000 0.00078 0.00119 -2.91847 D29 -3.07335 0.00267 0.00000 0.02615 0.02619 -3.04716 D30 -0.02062 -0.00211 0.00000 -0.01494 -0.01477 -0.03539 D31 0.26874 0.01270 0.00000 0.09565 0.09535 0.36409 D32 -2.96171 0.00792 0.00000 0.05456 0.05438 -2.90733 D33 -1.25053 -0.00289 0.00000 0.02728 0.02738 -1.22315 D34 1.80220 -0.00767 0.00000 -0.01381 -0.01358 1.78862 D35 -2.37127 -0.00783 0.00000 -0.07825 -0.07719 -2.44846 D36 1.91980 -0.01092 0.00000 -0.07883 -0.07869 1.84110 D37 -0.20273 -0.00808 0.00000 -0.08667 -0.08643 -0.28915 D38 0.96436 0.00240 0.00000 -0.01046 -0.00956 0.95480 D39 -1.02776 -0.00069 0.00000 -0.01105 -0.01106 -1.03882 D40 3.13291 0.00215 0.00000 -0.01888 -0.01880 3.11411 D41 -0.94083 0.00999 0.00000 0.01562 0.01711 -0.92372 D42 -2.93295 0.00690 0.00000 0.01504 0.01561 -2.91734 D43 1.22771 0.00974 0.00000 0.00720 0.00787 1.23559 D44 1.03834 0.00096 0.00000 -0.00694 -0.00679 1.03155 D45 2.91965 0.00693 0.00000 0.00320 0.00364 2.92330 D46 -1.21623 0.00020 0.00000 -0.01039 -0.00963 -1.22586 D47 3.10210 0.00095 0.00000 0.00630 0.00611 3.10821 D48 -1.29977 0.00691 0.00000 0.01645 0.01654 -1.28323 D49 0.84753 0.00018 0.00000 0.00286 0.00326 0.85079 D50 -1.13138 0.00371 0.00000 0.00769 0.00769 -1.12369 D51 0.74994 0.00967 0.00000 0.01784 0.01812 0.76806 D52 2.89724 0.00294 0.00000 0.00424 0.00484 2.90209 D53 1.70296 -0.01704 0.00000 -0.05842 -0.05933 1.64363 D54 -2.58062 -0.01558 0.00000 -0.05553 -0.05579 -2.63641 D55 -0.49358 -0.01331 0.00000 -0.04147 -0.04188 -0.53546 D56 -0.10023 -0.00544 0.00000 -0.01120 -0.01123 -0.11147 D57 -2.19738 -0.00719 0.00000 -0.02725 -0.02693 -2.22431 D58 2.01503 -0.00122 0.00000 -0.00605 -0.00596 2.00907 D59 1.99680 -0.01037 0.00000 -0.01798 -0.01857 1.97823 D60 -0.10035 -0.01212 0.00000 -0.03403 -0.03427 -0.13462 D61 -2.17112 -0.00614 0.00000 -0.01283 -0.01329 -2.18441 D62 -2.21448 -0.00452 0.00000 -0.01260 -0.01277 -2.22725 D63 1.97156 -0.00628 0.00000 -0.02865 -0.02847 1.94309 D64 -0.09921 -0.00030 0.00000 -0.00745 -0.00750 -0.10671 D65 -0.22105 0.01803 0.00000 0.07214 0.07141 -0.14964 D66 -1.84397 0.00523 0.00000 0.01947 0.02196 -1.82201 D67 1.72340 -0.01007 0.00000 -0.01393 -0.01219 1.71120 D68 -0.20129 -0.00892 0.00000 -0.02024 -0.01959 -0.22088 D69 -3.06482 0.00482 0.00000 0.05945 0.05955 -3.00527 D70 -1.30359 -0.00879 0.00000 -0.01447 -0.01289 -1.31648 D71 3.05491 -0.00764 0.00000 -0.02078 -0.02029 3.03462 D72 0.19138 0.00611 0.00000 0.05892 0.05885 0.25024 D73 -0.91581 -0.00501 0.00000 -0.01250 -0.01044 -0.92625 D74 0.25209 0.01043 0.00000 0.03202 0.03192 0.28401 D75 2.12387 -0.00628 0.00000 -0.01197 -0.00978 2.11409 D76 -2.99142 0.00915 0.00000 0.03255 0.03258 -2.95884 D77 0.03601 -0.00470 0.00000 -0.01400 -0.01388 0.02214 D78 -1.52152 -0.01689 0.00000 -0.06736 -0.06735 -1.58887 D79 1.70147 -0.00667 0.00000 0.01220 0.01226 1.71373 D80 1.62898 0.01644 0.00000 0.05551 0.05516 1.68414 D81 0.07144 0.00425 0.00000 0.00215 0.00169 0.07313 D82 -2.98875 0.01447 0.00000 0.08170 0.08130 -2.90746 D83 -1.81575 0.00134 0.00000 -0.03028 -0.03006 -1.84580 D84 2.90990 -0.01085 0.00000 -0.08364 -0.08353 2.82637 D85 -0.15029 -0.00063 0.00000 -0.00408 -0.00392 -0.15422 D86 -1.75734 0.00529 0.00000 0.01182 0.01294 -1.74440 D87 1.25126 0.00499 0.00000 0.00778 0.00872 1.25998 D88 0.07871 0.00257 0.00000 0.01761 0.01801 0.09672 D89 3.08732 0.00227 0.00000 0.01357 0.01379 3.10111 D90 -3.13709 -0.00653 0.00000 -0.05518 -0.05489 3.09120 D91 -0.12848 -0.00683 0.00000 -0.05922 -0.05911 -0.18760 D92 1.87718 -0.02278 0.00000 -0.08515 -0.08367 1.79351 D93 -0.20642 -0.00771 0.00000 -0.03096 -0.03118 -0.23760 D94 -1.14747 -0.02235 0.00000 -0.08246 -0.08088 -1.22835 D95 3.05211 -0.00728 0.00000 -0.02828 -0.02839 3.02372 Item Value Threshold Converged? Maximum Force 0.059881 0.000450 NO RMS Force 0.010352 0.000300 NO Maximum Displacement 0.242018 0.001800 NO RMS Displacement 0.054688 0.001200 NO Predicted change in Energy=-4.114144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601881 4.002760 -0.870153 2 6 0 -0.410551 3.832654 -1.567034 3 6 0 -0.453603 3.565491 1.190017 4 6 0 -1.625109 3.862288 0.518128 5 1 0 -2.535203 4.107478 -1.419117 6 1 0 -0.429857 3.889472 -2.653208 7 1 0 -0.494221 3.369775 2.259581 8 1 0 -2.572847 3.865265 1.050978 9 6 0 0.928619 3.818509 0.618583 10 1 0 1.527345 2.945689 0.916254 11 1 0 1.352307 4.692815 1.130250 12 6 0 0.949541 4.054361 -0.908714 13 1 0 1.661587 3.393999 -1.394611 14 1 0 1.277023 5.074043 -1.148887 15 6 0 0.805314 1.516699 -1.604287 16 6 0 -0.597345 1.704217 -1.166214 17 6 0 -0.602742 1.474559 0.211815 18 6 0 0.770242 1.250454 0.647566 19 8 0 1.607273 1.476511 -0.464270 20 1 0 -1.422291 1.643292 -1.857575 21 1 0 -1.440730 1.320054 0.870660 22 8 0 1.285478 1.511278 -2.705777 23 8 0 1.236111 1.054020 1.738846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390628 0.000000 3 C 2.398760 2.770300 0.000000 4 C 1.395563 2.413282 1.382733 0.000000 5 H 1.087849 2.147453 3.381477 2.154369 0.000000 6 H 2.136764 1.087830 3.856929 3.389208 2.450099 7 H 3.379766 3.855417 1.088082 2.134043 4.271140 8 H 2.156947 3.395669 2.144852 1.087265 2.482227 9 C 2.941720 2.563299 1.516935 2.556078 4.029117 10 H 3.755091 3.272441 2.093622 3.307057 4.827836 11 H 3.633871 3.335099 2.129728 3.151107 4.685576 12 C 2.552235 1.527216 2.571474 2.949846 3.522325 13 H 3.360934 2.125066 3.344210 3.831480 4.257076 14 H 3.084385 2.136305 3.277388 3.559447 3.942124 15 C 3.537519 2.615983 3.686537 3.989159 4.231486 16 C 2.525875 2.173889 3.006131 2.924137 3.097566 17 C 2.925873 2.960043 2.313248 2.615399 3.650562 18 C 3.937719 3.600900 2.674219 3.546286 4.833190 19 O 4.104308 3.292281 3.368636 4.135859 4.999382 20 H 2.564048 2.429267 3.731089 3.257153 2.739166 21 H 3.202079 3.649216 2.473539 2.573175 3.769706 22 O 4.232475 3.092255 4.735125 4.938859 4.795138 23 O 4.853466 4.621811 3.076333 4.190835 5.789571 6 7 8 9 10 6 H 0.000000 7 H 4.940620 0.000000 8 H 4.279483 2.454978 0.000000 9 C 3.543319 2.217816 3.528372 0.000000 10 H 4.178807 2.463960 4.204205 1.099498 0.000000 11 H 4.258641 2.536826 4.012225 1.098055 1.768865 12 C 2.230064 3.548408 4.035265 1.545542 2.212130 13 H 2.490723 4.242784 4.912578 2.184125 2.357775 14 H 2.565079 4.202320 4.595873 2.195838 2.976132 15 C 2.873315 4.477963 4.896750 3.202294 2.986046 16 C 2.648498 3.810615 3.672693 3.159794 3.223698 17 C 3.751006 2.792304 3.209514 2.829245 2.682858 18 C 4.393150 2.947708 4.263358 2.573098 1.875959 19 O 3.842360 3.926842 5.047328 2.667976 2.017602 20 H 2.581333 4.559938 3.836747 4.048421 4.253319 21 H 4.476764 2.650723 2.791469 3.452482 3.384410 22 O 2.932737 5.592506 5.877170 4.062270 3.903223 23 O 5.486836 2.937334 4.783766 2.998656 2.083239 11 12 13 14 15 11 H 0.000000 12 C 2.174217 0.000000 13 H 2.856134 1.085902 0.000000 14 H 2.312027 1.097579 1.740924 0.000000 15 C 4.226655 2.635214 2.073987 3.617264 0.000000 16 C 4.243419 2.825303 2.830248 3.856071 1.481393 17 C 3.875940 3.212560 3.375210 4.282676 2.298396 18 C 3.524434 3.211861 3.091888 4.254869 2.267809 19 O 3.598904 2.697304 2.131958 3.676955 1.394414 20 H 5.091668 3.512717 3.576257 4.422510 2.245530 21 H 4.386793 4.044255 4.365441 5.055412 3.347947 22 O 4.984150 3.132022 2.324920 3.888094 1.201611 23 O 3.691168 4.011700 3.933838 4.949875 3.402380 16 17 18 19 20 16 C 0.000000 17 C 1.397045 0.000000 18 C 2.316461 1.457802 0.000000 19 O 2.324847 2.311117 1.409929 0.000000 20 H 1.078067 2.232153 3.352202 3.338768 0.000000 21 H 2.237797 1.077113 2.223288 3.331191 2.747379 22 O 2.439775 3.475495 3.402706 2.264756 2.840579 23 O 3.496238 2.426943 1.202710 2.273758 4.510940 21 22 23 21 H 0.000000 22 O 4.501076 0.000000 23 O 2.826657 4.468355 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 -2.140515 0.870108 -0.517921 2 6 0 -1.141456 1.463152 0.246297 3 6 0 -1.422598 -1.292801 0.230724 4 6 0 -2.278572 -0.518550 -0.530719 5 1 0 -2.720680 1.477951 -1.208827 6 1 0 -1.017105 2.542576 0.193810 7 1 0 -1.477276 -2.376354 0.147977 8 1 0 -2.969816 -0.991697 -1.223871 9 6 0 -0.642867 -0.761274 1.418406 10 1 0 0.346905 -1.234895 1.348201 11 1 0 -1.119243 -1.138343 2.333070 12 6 0 -0.555347 0.780544 1.480360 13 1 0 0.475287 1.108047 1.578943 14 1 0 -1.078285 1.173142 2.361883 15 6 0 1.385136 1.040153 -0.283579 16 6 0 0.281701 0.716012 -1.217328 17 6 0 0.224016 -0.678711 -1.273494 18 6 0 1.191855 -1.218994 -0.326621 19 8 0 1.735578 -0.131225 0.386837 20 1 0 -0.081085 1.429944 -1.939075 21 1 0 -0.299499 -1.308529 -1.973090 22 8 0 1.875732 2.097358 0.008825 23 8 0 1.455277 -2.351092 -0.017632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1892339 1.0225480 0.7584762 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 843.6511592030 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998878 0.002519 0.024294 -0.040578 Ang= 5.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.637552756 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0084 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D+02 9.03D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.94D+01 8.98D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.55D-01 1.46D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.84D-03 1.45D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.49D-06 5.03D-04. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.70D-09 1.42D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.88D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.07D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 107.49 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. Calling FoFJK, ICntrl= 100127 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 -0.001055773 0.020011524 -0.004139711 2 6 -0.002622364 0.004454457 0.010124417 3 6 -0.002945236 0.005811257 -0.006171899 4 6 0.000314007 0.017848572 0.006302877 5 1 0.000079532 -0.001472192 -0.000303133 6 1 0.000915003 -0.003169115 -0.000103702 7 1 0.000837119 -0.002969515 -0.000598354 8 1 -0.000056582 -0.001560904 -0.000073017 9 6 -0.002044823 0.010476104 0.009528799 10 1 0.007624457 0.030489503 0.000801477 11 1 -0.000720364 -0.000526102 0.001481256 12 6 -0.008576685 0.008353942 -0.003936049 13 1 0.006699085 0.010851660 0.000194433 14 1 -0.002620854 0.001336911 0.001328763 15 6 -0.003209554 -0.008241491 -0.005893246 16 6 0.010284911 -0.010856126 -0.000729421 17 6 0.000137216 -0.004063443 0.000956902 18 6 -0.003906935 -0.014315784 -0.001894670 19 8 -0.001208681 -0.031130768 -0.003467637 20 1 0.001102728 -0.008640534 -0.000152261 21 1 -0.000080671 -0.009039690 -0.002466693 22 8 0.000186803 -0.004012157 -0.002847280 23 8 0.000867660 -0.009636108 0.002058147 ------------------------------------------------------------------- Cartesian Forces: Max 0.031130768 RMS 0.007973822 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034528781 RMS 0.005792688 Search for a saddle point. Step number 10 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02044 0.00132 0.00708 0.01124 0.01287 Eigenvalues --- 0.01443 0.01458 0.01565 0.01647 0.01711 Eigenvalues --- 0.01894 0.02382 0.02507 0.02856 0.03195 Eigenvalues --- 0.03341 0.03363 0.03651 0.03735 0.04176 Eigenvalues --- 0.04465 0.04870 0.05150 0.05253 0.05612 Eigenvalues --- 0.06114 0.07101 0.08033 0.08926 0.09200 Eigenvalues --- 0.09817 0.10160 0.11224 0.12313 0.12366 Eigenvalues --- 0.13829 0.14655 0.15979 0.17856 0.19330 Eigenvalues --- 0.21880 0.23072 0.24627 0.25255 0.25603 Eigenvalues --- 0.28113 0.29002 0.31928 0.32896 0.33285 Eigenvalues --- 0.34411 0.35689 0.35858 0.35897 0.35923 Eigenvalues --- 0.36739 0.38058 0.38403 0.40681 0.42223 Eigenvalues --- 0.44661 0.90336 0.918411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D11 D31 1 0.54405 0.43054 0.19227 -0.17986 -0.16441 D84 D13 D37 D72 D12 1 0.16352 -0.15993 0.15854 -0.15173 -0.15045 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04252 -0.08266 0.00648 -0.02044 2 R2 -0.03282 0.07765 -0.00171 0.00132 3 R3 -0.00041 0.00042 -0.00029 0.00708 4 R4 0.00158 0.00043 0.00637 0.01124 5 R5 0.01263 -0.01609 0.00111 0.01287 6 R6 -0.47113 0.54405 0.00165 0.01443 7 R7 0.04298 -0.06935 -0.00016 0.01458 8 R8 0.00152 0.00053 0.00724 0.01565 9 R9 0.00723 -0.00410 -0.00147 0.01647 10 R10 -0.46229 0.43054 -0.00009 0.01711 11 R11 -0.00026 0.00012 -0.00213 0.01894 12 R12 -0.00118 -0.00089 -0.00217 0.02382 13 R13 -0.00146 0.00006 -0.00401 0.02507 14 R14 -0.00272 0.01263 0.00921 0.02856 15 R15 0.20467 0.00274 0.00075 0.03195 16 R16 0.00244 0.00061 0.00494 0.03341 17 R17 -0.00133 0.00183 -0.00600 0.03363 18 R18 0.00521 -0.01352 -0.00043 0.03651 19 R19 0.00210 0.00478 0.00699 0.03735 20 R20 -0.00105 0.00144 -0.00155 0.04176 21 R21 0.05825 -0.09491 -0.00073 0.04465 22 R22 0.00521 -0.00325 -0.00465 0.04870 23 R23 0.01871 0.00717 0.00078 0.05150 24 R24 0.00545 -0.00004 0.00091 0.05253 25 R25 0.00867 -0.00766 0.00502 0.05612 26 R26 -0.00134 -0.00052 -0.00002 0.06114 27 A1 -0.01290 0.02344 0.01096 0.07101 28 A2 0.00327 0.00073 0.03025 0.08033 29 A3 0.01207 -0.01702 -0.01584 0.08926 30 A4 -0.00841 0.01738 0.00283 0.09200 31 A5 -0.02216 0.03064 0.03762 0.09817 32 A6 0.05979 -0.09848 0.01459 0.10160 33 A7 -0.01044 0.01041 0.01998 0.11224 34 A8 0.01712 0.00444 0.00089 0.12313 35 A9 0.03291 -0.06123 -0.00065 0.12366 36 A10 -0.00680 0.01278 -0.01046 0.13829 37 A11 -0.01624 0.01143 0.03345 0.14655 38 A12 0.04922 -0.07406 -0.00471 0.15979 39 A13 -0.00935 0.00579 -0.00713 0.17856 40 A14 0.04004 0.00303 -0.00586 0.19330 41 A15 0.03372 -0.04088 -0.00502 0.21880 42 A16 -0.01297 0.01797 0.00723 0.23072 43 A17 0.01200 -0.01616 -0.00734 0.24627 44 A18 0.00313 0.00313 0.00765 0.25255 45 A19 0.00031 0.01112 -0.00669 0.25603 46 A20 0.00102 -0.01537 0.00614 0.28113 47 A21 -0.01002 0.01668 0.01022 0.29002 48 A22 -0.00211 -0.00252 -0.00284 0.31928 49 A23 0.00595 0.00293 0.00151 0.32896 50 A24 0.00488 -0.01373 0.00093 0.33285 51 A25 -0.03248 0.02214 -0.01112 0.34411 52 A26 -0.00985 0.01884 -0.00029 0.35689 53 A27 0.00485 0.00436 -0.00175 0.35858 54 A28 0.00254 -0.01717 0.00094 0.35897 55 A29 -0.00117 0.01101 -0.00118 0.35923 56 A30 0.00088 -0.01576 -0.01319 0.36739 57 A31 0.00384 -0.00280 0.00002 0.38058 58 A32 0.00286 0.00264 -0.00125 0.38403 59 A33 -0.00311 0.00257 0.00243 0.40681 60 A34 0.00168 -0.00231 -0.00056 0.42223 61 A35 0.08627 -0.08612 0.00156 0.44661 62 A36 0.00580 -0.01872 0.00187 0.90336 63 A37 0.04785 -0.06047 0.00519 0.91841 64 A38 -0.00234 0.02081 0.000001000.00000 65 A39 -0.01467 0.01145 0.000001000.00000 66 A40 -0.03626 0.03170 0.000001000.00000 67 A41 0.03767 -0.00739 0.000001000.00000 68 A42 0.08606 -0.07125 0.000001000.00000 69 A43 0.04080 -0.04010 0.000001000.00000 70 A44 -0.00600 0.00708 0.000001000.00000 71 A45 -0.02603 0.01335 0.000001000.00000 72 A46 0.00620 -0.00158 0.000001000.00000 73 A47 -0.00486 0.00276 0.000001000.00000 74 A48 -0.00047 -0.00684 0.000001000.00000 75 A49 0.00730 0.00673 0.000001000.00000 76 A50 -0.06986 -0.00018 0.000001000.00000 77 A51 -0.05217 0.01276 0.000001000.00000 78 A52 0.02130 -0.01390 0.000001000.00000 79 D1 0.00278 0.01228 0.000001000.00000 80 D2 -0.12415 0.19227 0.000001000.00000 81 D3 -0.04895 0.05988 0.000001000.00000 82 D4 -0.01704 -0.04151 0.000001000.00000 83 D5 -0.14398 0.13848 0.000001000.00000 84 D6 -0.06877 0.00610 0.000001000.00000 85 D7 0.00122 -0.01825 0.000001000.00000 86 D8 -0.01795 -0.06190 0.000001000.00000 87 D9 0.02034 0.03718 0.000001000.00000 88 D10 0.00117 -0.00647 0.000001000.00000 89 D11 0.10872 -0.17986 0.000001000.00000 90 D12 0.10425 -0.15045 0.000001000.00000 91 D13 0.11233 -0.15993 0.000001000.00000 92 D14 -0.01465 -0.00296 0.000001000.00000 93 D15 -0.01911 0.02645 0.000001000.00000 94 D16 -0.01104 0.01698 0.000001000.00000 95 D17 0.02048 -0.02917 0.000001000.00000 96 D18 0.01601 0.00024 0.000001000.00000 97 D19 0.02409 -0.00924 0.000001000.00000 98 D20 -0.01967 0.00003 0.000001000.00000 99 D21 0.01100 -0.01210 0.000001000.00000 100 D22 -0.00406 -0.01252 0.000001000.00000 101 D23 -0.02723 0.00626 0.000001000.00000 102 D24 0.00344 -0.00587 0.000001000.00000 103 D25 -0.01162 -0.00629 0.000001000.00000 104 D26 -0.03279 0.01550 0.000001000.00000 105 D27 -0.00212 0.00338 0.000001000.00000 106 D28 -0.01718 0.00296 0.000001000.00000 107 D29 -0.01120 -0.02887 0.000001000.00000 108 D30 0.00864 0.01330 0.000001000.00000 109 D31 0.13554 -0.16441 0.000001000.00000 110 D32 0.15537 -0.12224 0.000001000.00000 111 D33 0.06149 -0.06555 0.000001000.00000 112 D34 0.08132 -0.02338 0.000001000.00000 113 D35 -0.13935 0.13637 0.000001000.00000 114 D36 -0.13755 0.14074 0.000001000.00000 115 D37 -0.13789 0.15854 0.000001000.00000 116 D38 0.00264 0.00388 0.000001000.00000 117 D39 0.00444 0.00826 0.000001000.00000 118 D40 0.00410 0.02605 0.000001000.00000 119 D41 -0.05824 0.02060 0.000001000.00000 120 D42 -0.05644 0.02498 0.000001000.00000 121 D43 -0.05678 0.04277 0.000001000.00000 122 D44 -0.00414 0.00514 0.000001000.00000 123 D45 0.01507 -0.00757 0.000001000.00000 124 D46 0.00629 0.00395 0.000001000.00000 125 D47 0.00430 -0.00062 0.000001000.00000 126 D48 0.02351 -0.01334 0.000001000.00000 127 D49 0.01473 -0.00181 0.000001000.00000 128 D50 0.01288 -0.00697 0.000001000.00000 129 D51 0.03209 -0.01969 0.000001000.00000 130 D52 0.02331 -0.00816 0.000001000.00000 131 D53 -0.06704 0.05066 0.000001000.00000 132 D54 -0.06666 0.03726 0.000001000.00000 133 D55 -0.05844 0.02038 0.000001000.00000 134 D56 0.01618 0.01058 0.000001000.00000 135 D57 0.01769 -0.01636 0.000001000.00000 136 D58 0.01308 -0.00989 0.000001000.00000 137 D59 0.01374 0.03965 0.000001000.00000 138 D60 0.01524 0.01271 0.000001000.00000 139 D61 0.01064 0.01918 0.000001000.00000 140 D62 0.01813 0.02917 0.000001000.00000 141 D63 0.01963 0.00223 0.000001000.00000 142 D64 0.01503 0.00871 0.000001000.00000 143 D65 0.10426 -0.04638 0.000001000.00000 144 D66 0.07587 -0.03619 0.000001000.00000 145 D67 0.06238 0.00290 0.000001000.00000 146 D68 0.03061 0.04638 0.000001000.00000 147 D69 0.17254 -0.12197 0.000001000.00000 148 D70 0.04746 -0.02685 0.000001000.00000 149 D71 0.01568 0.01662 0.000001000.00000 150 D72 0.15761 -0.15173 0.000001000.00000 151 D73 0.02476 -0.07424 0.000001000.00000 152 D74 -0.03366 -0.06654 0.000001000.00000 153 D75 0.03764 -0.04745 0.000001000.00000 154 D76 -0.02077 -0.03975 0.000001000.00000 155 D77 -0.00314 0.00145 0.000001000.00000 156 D78 -0.10854 0.07988 0.000001000.00000 157 D79 0.07380 -0.05360 0.000001000.00000 158 D80 0.09371 -0.09210 0.000001000.00000 159 D81 -0.01168 -0.01368 0.000001000.00000 160 D82 0.17065 -0.14716 0.000001000.00000 161 D83 -0.05388 0.08510 0.000001000.00000 162 D84 -0.15927 0.16352 0.000001000.00000 163 D85 0.02306 0.03004 0.000001000.00000 164 D86 -0.07930 0.00870 0.000001000.00000 165 D87 -0.06164 0.03244 0.000001000.00000 166 D88 -0.01116 -0.02250 0.000001000.00000 167 D89 0.00650 0.00123 0.000001000.00000 168 D90 -0.18123 0.10103 0.000001000.00000 169 D91 -0.16357 0.12477 0.000001000.00000 170 D92 -0.06496 0.06303 0.000001000.00000 171 D93 0.02789 0.05628 0.000001000.00000 172 D94 -0.07977 0.04356 0.000001000.00000 173 D95 0.01308 0.03680 0.000001000.00000 RFO step: Lambda0=1.879096399D-03 Lambda=-3.98852886D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.04888186 RMS(Int)= 0.00261229 Iteration 2 RMS(Cart)= 0.00269549 RMS(Int)= 0.00070444 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00070443 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62791 -0.00006 0.00000 0.00537 0.00573 2.63364 R2 2.63723 -0.00027 0.00000 0.00191 0.00254 2.63977 R3 2.05574 -0.00006 0.00000 -0.00028 -0.00028 2.05545 R4 2.05570 -0.00008 0.00000 0.00020 0.00020 2.05591 R5 2.88602 -0.00255 0.00000 -0.00923 -0.01008 2.87594 R6 4.10805 0.03298 0.00000 0.02534 0.02532 4.13338 R7 2.61299 0.00094 0.00000 0.00640 0.00665 2.61964 R8 2.05618 -0.00008 0.00000 0.00000 0.00000 2.05618 R9 2.86659 0.00136 0.00000 -0.00179 -0.00142 2.86517 R10 4.37140 0.02709 0.00000 0.05037 0.05010 4.42150 R11 2.05463 0.00001 0.00000 0.00033 0.00033 2.05496 R12 2.07775 0.00601 0.00000 -0.00350 -0.00454 2.07321 R13 2.07502 -0.00001 0.00000 -0.00100 -0.00100 2.07402 R14 2.92065 -0.00174 0.00000 0.00384 0.00299 2.92364 R15 3.81272 0.03453 0.00000 0.23944 0.24026 4.05297 R16 2.05206 -0.00230 0.00000 0.00802 0.00802 2.06008 R17 2.07412 0.00017 0.00000 -0.00005 -0.00005 2.07407 R18 2.79943 0.00004 0.00000 0.00152 0.00210 2.80153 R19 2.63506 0.00661 0.00000 0.00538 0.00590 2.64096 R20 2.27071 0.00271 0.00000 -0.00005 -0.00005 2.27066 R21 2.64003 0.00232 0.00000 0.00586 0.00588 2.64591 R22 2.03725 -0.00026 0.00000 0.00218 0.00218 2.03943 R23 2.75485 -0.00063 0.00000 0.01049 0.01087 2.76572 R24 2.03545 -0.00015 0.00000 0.00170 0.00170 2.03715 R25 2.66438 0.00089 0.00000 -0.00060 -0.00190 2.66249 R26 2.27279 0.00378 0.00000 0.00021 0.00021 2.27300 A1 2.09492 -0.00196 0.00000 -0.01271 -0.01364 2.08128 A2 2.08735 0.00071 0.00000 0.00411 0.00416 2.09150 A3 2.09141 0.00091 0.00000 0.00322 0.00334 2.09474 A4 2.07005 -0.00072 0.00000 -0.00226 -0.00232 2.06773 A5 2.12841 -0.00046 0.00000 -0.02174 -0.02422 2.10419 A6 1.52454 0.00658 0.00000 0.07530 0.07638 1.60092 A7 2.02487 -0.00108 0.00000 -0.00198 -0.00250 2.02236 A8 1.80669 -0.00313 0.00000 -0.02574 -0.02605 1.78064 A9 1.71043 0.00260 0.00000 0.01818 0.01859 1.72902 A10 2.07673 -0.00118 0.00000 -0.00113 -0.00072 2.07602 A11 2.15694 -0.00136 0.00000 -0.01361 -0.01626 2.14068 A12 1.50466 0.00666 0.00000 0.06140 0.06243 1.56709 A13 2.02007 0.00129 0.00000 0.00095 0.00148 2.02155 A14 1.82418 -0.00553 0.00000 -0.02848 -0.02923 1.79495 A15 1.62103 0.00307 0.00000 0.01570 0.01599 1.63703 A16 2.08390 -0.00033 0.00000 -0.00382 -0.00485 2.07904 A17 2.09643 0.00013 0.00000 0.00041 0.00055 2.09697 A18 2.09551 -0.00019 0.00000 -0.00127 -0.00112 2.09439 A19 1.83567 -0.00146 0.00000 0.01407 0.01410 1.84977 A20 1.88479 0.00060 0.00000 -0.00017 0.00020 1.88499 A21 1.99330 -0.00129 0.00000 -0.01317 -0.01337 1.97993 A22 1.87110 0.00187 0.00000 -0.00493 -0.00428 1.86682 A23 1.96201 0.00091 0.00000 -0.00620 -0.00666 1.95535 A24 1.91107 -0.00046 0.00000 0.01074 0.01049 1.92156 A25 1.99806 0.01155 0.00000 0.03749 0.03509 2.03315 A26 1.97334 0.00005 0.00000 0.00145 0.00060 1.97394 A27 1.87843 0.00259 0.00000 0.02254 0.02271 1.90113 A28 1.88206 0.00046 0.00000 -0.00553 -0.00510 1.87696 A29 1.93719 -0.00237 0.00000 -0.01356 -0.01330 1.92390 A30 1.94126 0.00147 0.00000 0.00032 0.00046 1.94171 A31 1.84565 -0.00224 0.00000 -0.00481 -0.00497 1.84068 A32 1.88224 -0.00035 0.00000 -0.00412 -0.00445 1.87779 A33 2.27839 -0.00034 0.00000 0.00041 0.00040 2.27879 A34 2.11705 0.00072 0.00000 0.00538 0.00560 2.12265 A35 1.55885 0.01101 0.00000 0.05805 0.05766 1.61651 A36 1.92107 -0.00311 0.00000 -0.00881 -0.00876 1.91231 A37 1.57364 0.00057 0.00000 0.02805 0.02842 1.60205 A38 1.84891 -0.00077 0.00000 0.00420 0.00390 1.85281 A39 2.12674 -0.00126 0.00000 -0.01613 -0.01803 2.10871 A40 2.23995 -0.00088 0.00000 -0.01772 -0.01860 2.22135 A41 1.84240 -0.00319 0.00000 -0.00580 -0.00666 1.83574 A42 1.52261 0.00698 0.00000 0.05210 0.05224 1.57485 A43 1.49187 0.00202 0.00000 0.03259 0.03347 1.52534 A44 1.89281 0.00104 0.00000 -0.00506 -0.00480 1.88801 A45 2.25227 0.00015 0.00000 -0.00722 -0.00819 2.24408 A46 2.12685 -0.00213 0.00000 -0.00035 -0.00322 2.12363 A47 1.87420 0.00061 0.00000 -0.00078 -0.00094 1.87325 A48 2.29313 -0.00109 0.00000 0.00120 0.00132 2.29445 A49 2.10801 0.00053 0.00000 0.00124 0.00117 2.10918 A50 2.11255 -0.00890 0.00000 -0.05252 -0.05211 2.06043 A51 1.10812 0.00806 0.00000 0.02888 0.02826 1.13639 A52 1.88378 -0.00197 0.00000 0.00205 0.00253 1.88631 D1 3.07957 -0.00057 0.00000 -0.01751 -0.01707 3.06250 D2 -0.44142 -0.00771 0.00000 -0.09687 -0.09612 -0.53754 D3 1.26513 -0.00056 0.00000 -0.02935 -0.02963 1.23550 D4 0.08595 0.00193 0.00000 0.02383 0.02409 0.11003 D5 2.84814 -0.00520 0.00000 -0.05553 -0.05497 2.79318 D6 -1.72850 0.00195 0.00000 0.01199 0.01152 -1.71697 D7 0.01006 -0.00121 0.00000 0.00274 0.00275 0.01281 D8 -3.00164 0.00222 0.00000 0.04400 0.04393 -2.95771 D9 3.00334 -0.00374 0.00000 -0.03863 -0.03842 2.96492 D10 -0.00836 -0.00031 0.00000 0.00263 0.00276 -0.00560 D11 0.47168 0.00960 0.00000 0.09707 0.09679 0.56847 D12 2.61748 0.00847 0.00000 0.09689 0.09661 2.71409 D13 -1.68190 0.00737 0.00000 0.09968 0.09948 -1.58242 D14 -3.04013 0.00271 0.00000 0.01971 0.01989 -3.02024 D15 -0.89433 0.00157 0.00000 0.01954 0.01971 -0.87462 D16 1.08947 0.00047 0.00000 0.02233 0.02258 1.11205 D17 -1.13174 0.00021 0.00000 -0.00043 -0.00059 -1.13233 D18 1.01406 -0.00092 0.00000 -0.00060 -0.00077 1.01329 D19 2.99787 -0.00202 0.00000 0.00219 0.00210 2.99997 D20 -2.91928 -0.00099 0.00000 -0.00438 -0.00388 -2.92316 D21 -1.05640 0.00205 0.00000 0.02120 0.02125 -1.03515 D22 1.23716 0.00032 0.00000 0.01233 0.01157 1.24873 D23 1.29039 -0.00163 0.00000 -0.01874 -0.01792 1.27247 D24 -3.12991 0.00140 0.00000 0.00684 0.00721 -3.12271 D25 -0.83635 -0.00032 0.00000 -0.00203 -0.00248 -0.83882 D26 -0.79173 -0.00047 0.00000 -0.01545 -0.01386 -0.80559 D27 1.07115 0.00256 0.00000 0.01013 0.01127 1.08242 D28 -2.91847 0.00084 0.00000 0.00126 0.00159 -2.91689 D29 -3.04716 0.00221 0.00000 0.02957 0.02953 -3.01762 D30 -0.03539 -0.00120 0.00000 -0.01154 -0.01146 -0.04685 D31 0.36409 0.00766 0.00000 0.09126 0.09090 0.45498 D32 -2.90733 0.00425 0.00000 0.05015 0.04991 -2.85743 D33 -1.22315 -0.00052 0.00000 0.03094 0.03103 -1.19212 D34 1.78862 -0.00392 0.00000 -0.01017 -0.00996 1.77866 D35 -2.44846 -0.00459 0.00000 -0.07661 -0.07547 -2.52393 D36 1.84110 -0.00630 0.00000 -0.07764 -0.07746 1.76364 D37 -0.28915 -0.00530 0.00000 -0.08254 -0.08217 -0.37132 D38 0.95480 0.00104 0.00000 -0.01654 -0.01567 0.93913 D39 -1.03882 -0.00067 0.00000 -0.01757 -0.01767 -1.05649 D40 3.11411 0.00033 0.00000 -0.02247 -0.02237 3.09174 D41 -0.92372 0.00541 0.00000 0.00723 0.00869 -0.91503 D42 -2.91734 0.00370 0.00000 0.00620 0.00669 -2.91065 D43 1.23559 0.00470 0.00000 0.00130 0.00199 1.23758 D44 1.03155 0.00060 0.00000 -0.00631 -0.00638 1.02517 D45 2.92330 0.00347 0.00000 0.00265 0.00294 2.92624 D46 -1.22586 0.00024 0.00000 -0.00765 -0.00703 -1.23289 D47 3.10821 0.00072 0.00000 0.00651 0.00626 3.11446 D48 -1.28323 0.00360 0.00000 0.01547 0.01558 -1.26765 D49 0.85079 0.00037 0.00000 0.00517 0.00561 0.85640 D50 -1.12369 0.00199 0.00000 0.00705 0.00705 -1.11663 D51 0.76806 0.00487 0.00000 0.01600 0.01637 0.78443 D52 2.90209 0.00164 0.00000 0.00571 0.00641 2.90849 D53 1.64363 -0.00993 0.00000 -0.06593 -0.06698 1.57665 D54 -2.63641 -0.00909 0.00000 -0.06173 -0.06207 -2.69848 D55 -0.53546 -0.00787 0.00000 -0.05542 -0.05590 -0.59136 D56 -0.11147 -0.00268 0.00000 -0.00936 -0.00942 -0.12089 D57 -2.22431 -0.00433 0.00000 -0.02970 -0.02952 -2.25383 D58 2.00907 -0.00097 0.00000 -0.01528 -0.01529 1.99379 D59 1.97823 -0.00485 0.00000 -0.00512 -0.00557 1.97266 D60 -0.13462 -0.00651 0.00000 -0.02546 -0.02567 -0.16028 D61 -2.18441 -0.00315 0.00000 -0.01104 -0.01143 -2.19585 D62 -2.22725 -0.00223 0.00000 -0.00805 -0.00818 -2.23543 D63 1.94309 -0.00389 0.00000 -0.02840 -0.02828 1.91481 D64 -0.10671 -0.00052 0.00000 -0.01397 -0.01405 -0.12076 D65 -0.14964 0.01043 0.00000 0.08426 0.08352 -0.06612 D66 -1.82201 0.00450 0.00000 0.04259 0.04426 -1.77775 D67 1.71120 -0.00375 0.00000 0.00359 0.00490 1.71610 D68 -0.22088 -0.00373 0.00000 -0.00506 -0.00455 -0.22544 D69 -3.00527 0.00378 0.00000 0.07292 0.07274 -2.93252 D70 -1.31648 -0.00412 0.00000 -0.01388 -0.01258 -1.32906 D71 3.03462 -0.00411 0.00000 -0.02254 -0.02203 3.01259 D72 0.25024 0.00341 0.00000 0.05545 0.05527 0.30550 D73 -0.92625 -0.00271 0.00000 -0.01672 -0.01482 -0.94106 D74 0.28401 0.00466 0.00000 0.01198 0.01183 0.29584 D75 2.11409 -0.00245 0.00000 -0.00149 0.00044 2.11453 D76 -2.95884 0.00492 0.00000 0.02721 0.02709 -2.93175 D77 0.02214 -0.00262 0.00000 -0.01286 -0.01287 0.00927 D78 -1.58887 -0.00946 0.00000 -0.06638 -0.06629 -1.65516 D79 1.71373 -0.00256 0.00000 0.02321 0.02316 1.73689 D80 1.68414 0.00833 0.00000 0.05051 0.05001 1.73416 D81 0.07313 0.00149 0.00000 -0.00301 -0.00341 0.06973 D82 -2.90746 0.00838 0.00000 0.08658 0.08605 -2.82141 D83 -1.84580 0.00005 0.00000 -0.03335 -0.03323 -1.87903 D84 2.82637 -0.00679 0.00000 -0.08687 -0.08665 2.73973 D85 -0.15422 0.00011 0.00000 0.00272 0.00280 -0.15141 D86 -1.74440 0.00266 0.00000 -0.00045 0.00059 -1.74381 D87 1.25998 0.00316 0.00000 0.01398 0.01482 1.27480 D88 0.09672 0.00167 0.00000 0.01056 0.01086 0.10758 D89 3.10111 0.00217 0.00000 0.02499 0.02509 3.12620 D90 3.09120 -0.00441 0.00000 -0.07202 -0.07171 3.01949 D91 -0.18760 -0.00391 0.00000 -0.05759 -0.05748 -0.24508 D92 1.79351 -0.01202 0.00000 -0.07071 -0.06971 1.72380 D93 -0.23760 -0.00373 0.00000 -0.01419 -0.01431 -0.25191 D94 -1.22835 -0.01230 0.00000 -0.08333 -0.08217 -1.31052 D95 3.02372 -0.00401 0.00000 -0.02681 -0.02676 2.99696 Item Value Threshold Converged? Maximum Force 0.034529 0.000450 NO RMS Force 0.005793 0.000300 NO Maximum Displacement 0.228342 0.001800 NO RMS Displacement 0.050392 0.001200 NO Predicted change in Energy=-2.203845D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609590 4.074944 -0.863604 2 6 0 -0.425237 3.830079 -1.556169 3 6 0 -0.462916 3.576115 1.184347 4 6 0 -1.628253 3.937827 0.526429 5 1 0 -2.541734 4.194884 -1.411154 6 1 0 -0.442939 3.867351 -2.643324 7 1 0 -0.505829 3.356285 2.249127 8 1 0 -2.573146 3.955863 1.064368 9 6 0 0.916092 3.866068 0.624817 10 1 0 1.544190 3.013816 0.912529 11 1 0 1.314463 4.747110 1.144074 12 6 0 0.922782 4.101950 -0.904207 13 1 0 1.678003 3.475354 -1.379014 14 1 0 1.205028 5.134614 -1.146205 15 6 0 0.827235 1.441282 -1.614422 16 6 0 -0.567028 1.681543 -1.171564 17 6 0 -0.582122 1.452395 0.209631 18 6 0 0.787926 1.171104 0.640716 19 8 0 1.628403 1.377252 -0.471118 20 1 0 -1.391497 1.578332 -1.860272 21 1 0 -1.427786 1.259972 0.849893 22 8 0 1.300102 1.398356 -2.718214 23 8 0 1.248314 0.933187 1.726170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393663 0.000000 3 C 2.399541 2.752516 0.000000 4 C 1.396905 2.407503 1.386254 0.000000 5 H 1.087699 2.152596 3.382452 2.157488 0.000000 6 H 2.138124 1.087938 3.838787 3.384859 2.455700 7 H 3.379919 3.835525 1.088082 2.136753 4.271512 8 H 2.158633 3.390656 2.147481 1.087440 2.487233 9 C 2.939064 2.560695 1.516183 2.547257 4.026147 10 H 3.771865 3.261809 2.102032 3.326749 4.846566 11 H 3.610078 3.340481 2.128832 3.113840 4.658798 12 C 2.532842 1.521882 2.561000 2.929409 3.502643 13 H 3.381334 2.140288 3.341333 3.843946 4.280764 14 H 3.020735 2.127827 3.262274 3.501069 3.871888 15 C 3.665790 2.697857 3.749014 4.104315 4.355869 16 C 2.628715 2.187289 3.024989 3.016653 3.205269 17 C 3.014181 2.965813 2.339757 2.715165 3.740089 18 C 4.055039 3.656257 2.764817 3.675015 4.943688 19 O 4.232751 3.378037 3.456758 4.261156 5.119839 20 H 2.697032 2.469109 3.758072 3.364463 2.893284 21 H 3.300484 3.660559 2.531275 2.704759 3.868711 22 O 4.366921 3.200066 4.804253 5.054887 4.928354 23 O 4.974453 4.686845 3.194832 4.329189 5.903045 6 7 8 9 10 6 H 0.000000 7 H 4.919474 0.000000 8 H 4.276985 2.457019 0.000000 9 C 3.539451 2.218135 3.517961 0.000000 10 H 4.161886 2.471104 4.226460 1.097096 0.000000 11 H 4.266945 2.543423 3.968114 1.097525 1.763716 12 C 2.223682 3.541252 4.014741 1.547126 2.206970 13 H 2.500108 4.236355 4.926791 2.179106 2.341387 14 H 2.561858 4.197352 4.533287 2.197546 2.975097 15 C 2.925371 4.513458 5.006159 3.301768 3.061433 16 C 2.638036 3.809151 3.767816 3.193553 3.252020 17 C 3.740420 2.791086 3.310907 2.871035 2.730074 18 C 4.423765 3.005961 4.385335 2.698057 2.010324 19 O 3.899939 3.983874 5.163329 2.811168 2.144741 20 H 2.598565 4.564283 3.949996 4.090766 4.285708 21 H 4.468883 2.683726 2.936951 3.512288 3.451454 22 O 3.023199 5.636430 5.987555 4.172879 3.981405 23 O 5.528303 3.036760 4.917124 3.150420 2.253569 11 12 13 14 15 11 H 0.000000 12 C 2.182911 0.000000 13 H 2.848771 1.090148 0.000000 14 H 2.325406 1.097552 1.740990 0.000000 15 C 4.333035 2.755484 2.217357 3.742012 0.000000 16 C 4.277837 2.854713 2.881138 3.881304 1.482503 17 C 3.914762 3.244305 3.424079 4.311720 2.305120 18 C 3.649442 3.315846 3.190785 4.367662 2.271605 19 O 3.750112 2.847709 2.286649 3.840931 1.397538 20 H 5.137067 3.555080 3.640347 4.460826 2.236514 21 H 4.445965 4.083979 4.418356 5.092050 3.345271 22 O 5.111910 3.277562 2.500037 4.054611 1.201583 23 O 3.858655 4.131092 4.036014 5.089637 3.405146 16 17 18 19 20 16 C 0.000000 17 C 1.400156 0.000000 18 C 2.319657 1.463554 0.000000 19 O 2.324464 2.314192 1.408926 0.000000 20 H 1.079222 2.226083 3.342254 3.330161 0.000000 21 H 2.237167 1.078012 2.227337 3.331533 2.729041 22 O 2.441002 3.481086 3.405345 2.271049 2.830752 23 O 3.500338 2.433098 1.202818 2.273705 4.499709 21 22 23 21 H 0.000000 22 O 4.493541 0.000000 23 O 2.834813 4.468961 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 -2.220444 0.817289 -0.568757 2 6 0 -1.218495 1.423610 0.186735 3 6 0 -1.430014 -1.320760 0.180750 4 6 0 -2.320926 -0.575976 -0.576398 5 1 0 -2.796732 1.408332 -1.277029 6 1 0 -1.104224 2.503772 0.125073 7 1 0 -1.433808 -2.404472 0.083401 8 1 0 -2.978657 -1.072222 -1.286086 9 6 0 -0.751039 -0.771285 1.420056 10 1 0 0.255991 -1.206476 1.430896 11 1 0 -1.279026 -1.164033 2.298430 12 6 0 -0.715763 0.774688 1.468252 13 1 0 0.298144 1.122633 1.666617 14 1 0 -1.324802 1.160921 2.295607 15 6 0 1.421832 1.075357 -0.244342 16 6 0 0.332923 0.722194 -1.186345 17 6 0 0.308274 -0.676443 -1.246721 18 6 0 1.290955 -1.191963 -0.292485 19 8 0 1.790969 -0.091190 0.430950 20 1 0 0.016939 1.415085 -1.951051 21 1 0 -0.138754 -1.309134 -1.996373 22 8 0 1.896073 2.142954 0.036968 23 8 0 1.600597 -2.316098 0.002838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1923825 0.9637251 0.7251990 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.5930664081 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.001233 0.017528 -0.013270 Ang= 2.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.660366042 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641683. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D+02 1.00D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.84D+01 7.59D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.49D-01 1.51D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.23D-03 1.33D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.84D-06 5.04D-04. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.60D-09 1.32D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.98D-12 3.03D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 5.76D-15 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 109.06 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. Calling FoFJK, ICntrl= 100127 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 0.000526446 0.010170484 -0.003587277 2 6 -0.003302752 0.003745080 0.005733639 3 6 -0.002866068 0.004541258 -0.003614857 4 6 0.001196604 0.009302106 0.004603223 5 1 -0.000086726 -0.001000348 -0.000025986 6 1 0.000835818 -0.002648887 -0.000108260 7 1 0.000680250 -0.002408352 -0.000519486 8 1 -0.000138790 -0.000997866 -0.000180358 9 6 -0.003277352 0.002927699 0.006830412 10 1 0.006035107 0.019708573 0.000288115 11 1 -0.000481849 -0.000160906 0.000710645 12 6 -0.001993410 0.001473922 -0.003242993 13 1 0.003207271 0.006514297 -0.000598371 14 1 -0.002278626 0.001118923 0.001702257 15 6 -0.000840931 -0.001287192 -0.002716390 16 6 0.005548197 -0.006285315 0.000393190 17 6 0.000090166 0.000042291 0.000545518 18 6 -0.001600749 -0.004694193 -0.000690971 19 8 -0.001211846 -0.021688114 -0.003308920 20 1 0.000564907 -0.004892610 0.000079061 21 1 -0.000131111 -0.005866068 -0.001928602 22 8 -0.000185991 -0.002064225 -0.000793041 23 8 -0.000288565 -0.005550557 0.000429451 ------------------------------------------------------------------- Cartesian Forces: Max 0.021688114 RMS 0.004814357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020342505 RMS 0.003046923 Search for a saddle point. Step number 11 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02156 0.00148 0.00614 0.00856 0.01130 Eigenvalues --- 0.01315 0.01425 0.01456 0.01657 0.01725 Eigenvalues --- 0.01848 0.02229 0.02418 0.02580 0.03003 Eigenvalues --- 0.03097 0.03223 0.03608 0.03706 0.04062 Eigenvalues --- 0.04302 0.04468 0.04972 0.05131 0.05424 Eigenvalues --- 0.05795 0.06703 0.07365 0.07514 0.08309 Eigenvalues --- 0.08978 0.09460 0.11037 0.12148 0.12177 Eigenvalues --- 0.12767 0.13731 0.15866 0.17576 0.19221 Eigenvalues --- 0.21918 0.22829 0.24432 0.25438 0.25579 Eigenvalues --- 0.27914 0.28910 0.31881 0.32928 0.33337 Eigenvalues --- 0.34185 0.35273 0.35727 0.35830 0.35847 Eigenvalues --- 0.35905 0.37842 0.38241 0.40460 0.41481 Eigenvalues --- 0.44331 0.90267 0.917441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D84 D11 1 0.56693 0.46362 0.17093 0.15976 -0.15924 D31 D37 D82 D72 D13 1 -0.15112 0.14695 -0.14447 -0.14443 -0.14178 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04553 -0.08317 0.00477 -0.02156 2 R2 -0.03176 0.07727 -0.00166 0.00148 3 R3 -0.00040 0.00044 -0.00048 0.00614 4 R4 0.00166 0.00005 0.00110 0.00856 5 R5 0.01395 -0.01463 0.00678 0.01130 6 R6 -0.47278 0.56693 0.00278 0.01315 7 R7 0.04572 -0.07029 0.00230 0.01425 8 R8 0.00162 0.00054 0.00034 0.01456 9 R9 0.00885 -0.00565 -0.00156 0.01657 10 R10 -0.47410 0.46362 -0.00047 0.01725 11 R11 -0.00032 0.00010 0.00185 0.01848 12 R12 -0.00152 0.00050 0.00254 0.02229 13 R13 -0.00139 0.00010 0.00107 0.02418 14 R14 -0.00197 0.01091 0.00864 0.02580 15 R15 0.20308 0.01016 -0.00206 0.03003 16 R16 0.00150 0.00116 -0.00876 0.03097 17 R17 -0.00139 0.00180 -0.00416 0.03223 18 R18 0.00751 -0.01190 0.00060 0.03608 19 R19 0.00096 0.00461 0.00555 0.03706 20 R20 -0.00115 0.00105 -0.00117 0.04062 21 R21 0.05823 -0.09725 0.00117 0.04302 22 R22 0.00525 -0.00332 0.00203 0.04468 23 R23 0.01945 0.00686 -0.00272 0.04972 24 R24 0.00560 -0.00021 -0.00148 0.05131 25 R25 0.00694 -0.00931 0.00288 0.05424 26 R26 -0.00151 -0.00037 -0.00030 0.05795 27 A1 -0.01308 0.02432 0.02238 0.06703 28 A2 0.00414 -0.00030 0.00068 0.07365 29 A3 0.01357 -0.01761 0.01702 0.07514 30 A4 -0.01017 0.01945 0.01484 0.08309 31 A5 -0.02753 0.03570 0.00575 0.08978 32 A6 0.05415 -0.08316 0.00437 0.09460 33 A7 -0.01098 0.01396 0.00475 0.11037 34 A8 0.02127 -0.00600 -0.00258 0.12148 35 A9 0.03296 -0.06427 0.00041 0.12177 36 A10 -0.00785 0.01270 -0.01003 0.12767 37 A11 -0.02337 0.01746 0.00258 0.13731 38 A12 0.04565 -0.06138 0.00040 0.15866 39 A13 -0.00902 0.00663 -0.00144 0.17576 40 A14 0.04262 -0.00431 -0.00158 0.19221 41 A15 0.03626 -0.04698 -0.00201 0.21918 42 A16 -0.01464 0.01979 0.00266 0.22829 43 A17 0.01384 -0.01657 0.00186 0.24432 44 A18 0.00496 0.00121 -0.00065 0.25438 45 A19 -0.00066 0.01259 0.00290 0.25579 46 A20 0.00201 -0.01661 -0.00122 0.27914 47 A21 -0.00951 0.01849 0.00326 0.28910 48 A22 -0.00112 -0.00334 -0.00049 0.31881 49 A23 0.00688 0.00174 0.00082 0.32928 50 A24 0.00257 -0.01381 0.00055 0.33337 51 A25 -0.04312 0.03172 -0.00382 0.34185 52 A26 -0.01135 0.02013 -0.00383 0.35273 53 A27 0.00174 0.00524 -0.00110 0.35727 54 A28 0.00411 -0.01706 -0.00015 0.35830 55 A29 0.00205 0.00784 0.00064 0.35847 56 A30 0.00006 -0.01453 0.00120 0.35905 57 A31 0.00457 -0.00347 -0.00003 0.37842 58 A32 0.00505 -0.00005 -0.00031 0.38241 59 A33 -0.00416 0.00391 0.00050 0.40460 60 A34 0.00023 -0.00188 -0.00002 0.41481 61 A35 0.08210 -0.08084 0.00044 0.44331 62 A36 0.00528 -0.01879 0.00079 0.90267 63 A37 0.04918 -0.06195 0.00162 0.91744 64 A38 -0.00353 0.02087 0.000001000.00000 65 A39 -0.02076 0.02009 0.000001000.00000 66 A40 -0.03874 0.03488 0.000001000.00000 67 A41 0.03662 -0.00698 0.000001000.00000 68 A42 0.08328 -0.07040 0.000001000.00000 69 A43 0.04334 -0.04271 0.000001000.00000 70 A44 -0.00632 0.00845 0.000001000.00000 71 A45 -0.03142 0.01692 0.000001000.00000 72 A46 -0.00237 0.00438 0.000001000.00000 73 A47 -0.00252 0.00081 0.000001000.00000 74 A48 -0.00208 -0.00517 0.000001000.00000 75 A49 0.00637 0.00632 0.000001000.00000 76 A50 -0.06813 -0.00020 0.000001000.00000 77 A51 -0.05540 0.01355 0.000001000.00000 78 A52 0.02073 -0.01152 0.000001000.00000 79 D1 0.00719 -0.00036 0.000001000.00000 80 D2 -0.11370 0.17093 0.000001000.00000 81 D3 -0.04631 0.05044 0.000001000.00000 82 D4 -0.02199 -0.03672 0.000001000.00000 83 D5 -0.14289 0.13457 0.000001000.00000 84 D6 -0.07549 0.01408 0.000001000.00000 85 D7 0.00087 -0.01555 0.000001000.00000 86 D8 -0.02718 -0.04513 0.000001000.00000 87 D9 0.02907 0.02280 0.000001000.00000 88 D10 0.00101 -0.00678 0.000001000.00000 89 D11 0.09760 -0.15924 0.000001000.00000 90 D12 0.09373 -0.13155 0.000001000.00000 91 D13 0.10204 -0.14178 0.000001000.00000 92 D14 -0.01996 0.00900 0.000001000.00000 93 D15 -0.02383 0.03669 0.000001000.00000 94 D16 -0.01551 0.02646 0.000001000.00000 95 D17 0.01964 -0.02955 0.000001000.00000 96 D18 0.01577 -0.00186 0.000001000.00000 97 D19 0.02409 -0.01209 0.000001000.00000 98 D20 -0.01933 0.00545 0.000001000.00000 99 D21 0.00970 -0.00669 0.000001000.00000 100 D22 -0.00730 -0.00507 0.000001000.00000 101 D23 -0.02632 0.00806 0.000001000.00000 102 D24 0.00271 -0.00408 0.000001000.00000 103 D25 -0.01429 -0.00246 0.000001000.00000 104 D26 -0.03198 0.01634 0.000001000.00000 105 D27 -0.00295 0.00420 0.000001000.00000 106 D28 -0.01995 0.00582 0.000001000.00000 107 D29 -0.01766 -0.01843 0.000001000.00000 108 D30 0.01124 0.00932 0.000001000.00000 109 D31 0.12772 -0.15112 0.000001000.00000 110 D32 0.15663 -0.12337 0.000001000.00000 111 D33 0.05636 -0.05665 0.000001000.00000 112 D34 0.08526 -0.02889 0.000001000.00000 113 D35 -0.13405 0.12424 0.000001000.00000 114 D36 -0.13337 0.12961 0.000001000.00000 115 D37 -0.13183 0.14695 0.000001000.00000 116 D38 0.00682 -0.00562 0.000001000.00000 117 D39 0.00750 -0.00024 0.000001000.00000 118 D40 0.00904 0.01710 0.000001000.00000 119 D41 -0.05845 0.02246 0.000001000.00000 120 D42 -0.05777 0.02783 0.000001000.00000 121 D43 -0.05623 0.04517 0.000001000.00000 122 D44 -0.00646 0.00475 0.000001000.00000 123 D45 0.01453 -0.00743 0.000001000.00000 124 D46 0.00691 0.00154 0.000001000.00000 125 D47 0.00267 0.00135 0.000001000.00000 126 D48 0.02367 -0.01083 0.000001000.00000 127 D49 0.01604 -0.00186 0.000001000.00000 128 D50 0.01210 -0.00628 0.000001000.00000 129 D51 0.03309 -0.01846 0.000001000.00000 130 D52 0.02547 -0.00949 0.000001000.00000 131 D53 -0.06815 0.05498 0.000001000.00000 132 D54 -0.06667 0.04041 0.000001000.00000 133 D55 -0.06014 0.02225 0.000001000.00000 134 D56 0.01908 0.00624 0.000001000.00000 135 D57 0.02331 -0.02050 0.000001000.00000 136 D58 0.01637 -0.01225 0.000001000.00000 137 D59 0.01645 0.03721 0.000001000.00000 138 D60 0.02068 0.01047 0.000001000.00000 139 D61 0.01374 0.01872 0.000001000.00000 140 D62 0.02116 0.02496 0.000001000.00000 141 D63 0.02540 -0.00178 0.000001000.00000 142 D64 0.01845 0.00647 0.000001000.00000 143 D65 0.09920 -0.04537 0.000001000.00000 144 D66 0.07374 -0.03804 0.000001000.00000 145 D67 0.06668 -0.00140 0.000001000.00000 146 D68 0.03471 0.04158 0.000001000.00000 147 D69 0.17167 -0.12061 0.000001000.00000 148 D70 0.05290 -0.02523 0.000001000.00000 149 D71 0.02093 0.01776 0.000001000.00000 150 D72 0.15789 -0.14443 0.000001000.00000 151 D73 0.02519 -0.07148 0.000001000.00000 152 D74 -0.03982 -0.06120 0.000001000.00000 153 D75 0.03715 -0.04986 0.000001000.00000 154 D76 -0.02786 -0.03958 0.000001000.00000 155 D77 -0.00217 0.00033 0.000001000.00000 156 D78 -0.10449 0.07736 0.000001000.00000 157 D79 0.07448 -0.05607 0.000001000.00000 158 D80 0.08994 -0.08807 0.000001000.00000 159 D81 -0.01237 -0.01104 0.000001000.00000 160 D82 0.16659 -0.14447 0.000001000.00000 161 D83 -0.05183 0.08273 0.000001000.00000 162 D84 -0.15415 0.15976 0.000001000.00000 163 D85 0.02481 0.02633 0.000001000.00000 164 D86 -0.08103 0.00870 0.000001000.00000 165 D87 -0.06336 0.02836 0.000001000.00000 166 D88 -0.01439 -0.02198 0.000001000.00000 167 D89 0.00328 -0.00231 0.000001000.00000 168 D90 -0.18347 0.10249 0.000001000.00000 169 D91 -0.16581 0.12216 0.000001000.00000 170 D92 -0.05836 0.05867 0.000001000.00000 171 D93 0.03372 0.05258 0.000001000.00000 172 D94 -0.07314 0.04244 0.000001000.00000 173 D95 0.01893 0.03634 0.000001000.00000 RFO step: Lambda0=1.007423544D-03 Lambda=-1.95621551D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.03928238 RMS(Int)= 0.00413752 Iteration 2 RMS(Cart)= 0.00442588 RMS(Int)= 0.00054950 Iteration 3 RMS(Cart)= 0.00000956 RMS(Int)= 0.00054942 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63364 -0.00065 0.00000 0.00225 0.00244 2.63608 R2 2.63977 0.00053 0.00000 0.00387 0.00424 2.64400 R3 2.05545 -0.00002 0.00000 -0.00013 -0.00013 2.05532 R4 2.05591 0.00001 0.00000 0.00009 0.00009 2.05599 R5 2.87594 -0.00095 0.00000 -0.00339 -0.00404 2.87190 R6 4.13338 0.01627 0.00000 0.01474 0.01483 4.14821 R7 2.61964 -0.00021 0.00000 0.00327 0.00344 2.62308 R8 2.05618 -0.00005 0.00000 -0.00018 -0.00018 2.05600 R9 2.86517 0.00075 0.00000 -0.00166 -0.00110 2.86407 R10 4.42150 0.01377 0.00000 0.02623 0.02599 4.44749 R11 2.05496 0.00001 0.00000 0.00022 0.00022 2.05518 R12 2.07321 0.00241 0.00000 -0.00338 -0.00408 2.06913 R13 2.07402 0.00003 0.00000 -0.00011 -0.00011 2.07392 R14 2.92364 -0.00033 0.00000 0.00670 0.00604 2.92968 R15 4.05297 0.02034 0.00000 0.26270 0.26334 4.31631 R16 2.06008 -0.00126 0.00000 0.00407 0.00407 2.06415 R17 2.07407 0.00009 0.00000 0.00001 0.00001 2.07408 R18 2.80153 0.00001 0.00000 0.00144 0.00192 2.80344 R19 2.64096 0.00259 0.00000 -0.00042 0.00005 2.64102 R20 2.27066 0.00073 0.00000 -0.00016 -0.00016 2.27051 R21 2.64591 0.00035 0.00000 0.00184 0.00194 2.64785 R22 2.03943 -0.00002 0.00000 0.00187 0.00187 2.04131 R23 2.76572 -0.00017 0.00000 0.00756 0.00760 2.77332 R24 2.03715 0.00001 0.00000 0.00150 0.00150 2.03864 R25 2.66249 0.00029 0.00000 -0.00091 -0.00213 2.66035 R26 2.27300 0.00138 0.00000 -0.00050 -0.00050 2.27250 A1 2.08128 -0.00088 0.00000 -0.00889 -0.00943 2.07185 A2 2.09150 0.00043 0.00000 0.00429 0.00434 2.09584 A3 2.09474 0.00020 0.00000 -0.00051 -0.00042 2.09432 A4 2.06773 -0.00015 0.00000 0.00187 0.00205 2.06978 A5 2.10419 -0.00062 0.00000 -0.01973 -0.02093 2.08326 A6 1.60092 0.00334 0.00000 0.05160 0.05223 1.65314 A7 2.02236 -0.00058 0.00000 -0.00197 -0.00224 2.02013 A8 1.78064 -0.00168 0.00000 -0.02360 -0.02380 1.75684 A9 1.72902 0.00129 0.00000 0.01504 0.01531 1.74433 A10 2.07602 -0.00035 0.00000 0.00228 0.00256 2.07858 A11 2.14068 -0.00104 0.00000 -0.01439 -0.01597 2.12471 A12 1.56709 0.00336 0.00000 0.04289 0.04360 1.61069 A13 2.02155 0.00067 0.00000 0.00101 0.00157 2.02312 A14 1.79495 -0.00286 0.00000 -0.02507 -0.02569 1.76926 A15 1.63703 0.00148 0.00000 0.01391 0.01419 1.65122 A16 2.07904 -0.00014 0.00000 -0.00350 -0.00409 2.07496 A17 2.09697 -0.00013 0.00000 -0.00193 -0.00188 2.09509 A18 2.09439 -0.00003 0.00000 0.00034 0.00037 2.09476 A19 1.84977 -0.00021 0.00000 0.02267 0.02324 1.87301 A20 1.88499 0.00020 0.00000 -0.00253 -0.00239 1.88260 A21 1.97993 -0.00057 0.00000 -0.00876 -0.00889 1.97103 A22 1.86682 0.00082 0.00000 -0.00868 -0.00817 1.85865 A23 1.95535 0.00009 0.00000 -0.00407 -0.00498 1.95037 A24 1.92156 -0.00025 0.00000 0.00180 0.00166 1.92322 A25 2.03315 0.00518 0.00000 0.01481 0.01213 2.04528 A26 1.97394 -0.00021 0.00000 -0.00173 -0.00215 1.97179 A27 1.90113 0.00146 0.00000 0.01749 0.01755 1.91868 A28 1.87696 0.00011 0.00000 -0.00857 -0.00848 1.86849 A29 1.92390 -0.00076 0.00000 0.00154 0.00157 1.92547 A30 1.94171 0.00044 0.00000 -0.00862 -0.00858 1.93314 A31 1.84068 -0.00106 0.00000 0.00034 0.00033 1.84100 A32 1.87779 0.00007 0.00000 0.00133 0.00090 1.87869 A33 2.27879 -0.00021 0.00000 -0.00224 -0.00229 2.27651 A34 2.12265 0.00022 0.00000 0.00338 0.00347 2.12612 A35 1.61651 0.00524 0.00000 0.04663 0.04627 1.66278 A36 1.91231 -0.00131 0.00000 -0.00700 -0.00689 1.90541 A37 1.60205 0.00033 0.00000 0.01960 0.01976 1.62181 A38 1.85281 -0.00029 0.00000 0.00376 0.00352 1.85634 A39 2.10871 -0.00088 0.00000 -0.01694 -0.01784 2.09087 A40 2.22135 -0.00063 0.00000 -0.01408 -0.01462 2.20673 A41 1.83574 -0.00149 0.00000 -0.00195 -0.00256 1.83317 A42 1.57485 0.00372 0.00000 0.04787 0.04778 1.62263 A43 1.52534 0.00141 0.00000 0.03098 0.03182 1.55717 A44 1.88801 0.00042 0.00000 -0.00423 -0.00410 1.88391 A45 2.24408 -0.00011 0.00000 -0.00981 -0.01069 2.23339 A46 2.12363 -0.00122 0.00000 -0.00515 -0.00777 2.11586 A47 1.87325 0.00039 0.00000 0.00235 0.00237 1.87562 A48 2.29445 -0.00081 0.00000 -0.00192 -0.00210 2.29235 A49 2.10918 0.00052 0.00000 0.00283 0.00256 2.11174 A50 2.06043 -0.00504 0.00000 -0.05969 -0.05924 2.00119 A51 1.13639 0.00372 0.00000 0.01660 0.01593 1.15231 A52 1.88631 -0.00106 0.00000 0.00222 0.00261 1.88892 D1 3.06250 -0.00047 0.00000 -0.01676 -0.01641 3.04609 D2 -0.53754 -0.00387 0.00000 -0.06529 -0.06496 -0.60250 D3 1.23550 -0.00041 0.00000 -0.01926 -0.01945 1.21605 D4 0.11003 0.00100 0.00000 0.01380 0.01404 0.12407 D5 2.79318 -0.00240 0.00000 -0.03473 -0.03451 2.75866 D6 -1.71697 0.00106 0.00000 0.01130 0.01100 -1.70597 D7 0.01281 -0.00067 0.00000 -0.00145 -0.00156 0.01125 D8 -2.95771 0.00136 0.00000 0.03221 0.03207 -2.92564 D9 2.96492 -0.00212 0.00000 -0.03154 -0.03145 2.93347 D10 -0.00560 -0.00008 0.00000 0.00212 0.00217 -0.00342 D11 0.56847 0.00478 0.00000 0.06701 0.06695 0.63541 D12 2.71409 0.00473 0.00000 0.08057 0.08047 2.79456 D13 -1.58242 0.00428 0.00000 0.08524 0.08514 -1.49728 D14 -3.02024 0.00158 0.00000 0.02080 0.02098 -2.99926 D15 -0.87462 0.00152 0.00000 0.03436 0.03451 -0.84011 D16 1.11205 0.00107 0.00000 0.03903 0.03918 1.15123 D17 -1.13233 0.00017 0.00000 0.00127 0.00126 -1.13107 D18 1.01329 0.00012 0.00000 0.01483 0.01478 1.02807 D19 2.99997 -0.00033 0.00000 0.01951 0.01945 3.01942 D20 -2.92316 -0.00030 0.00000 -0.00491 -0.00449 -2.92765 D21 -1.03515 0.00121 0.00000 0.01611 0.01625 -1.01890 D22 1.24873 0.00022 0.00000 0.00768 0.00730 1.25603 D23 1.27247 -0.00077 0.00000 -0.01670 -0.01611 1.25636 D24 -3.12271 0.00075 0.00000 0.00432 0.00463 -3.11807 D25 -0.83882 -0.00025 0.00000 -0.00410 -0.00431 -0.84314 D26 -0.80559 -0.00008 0.00000 -0.01249 -0.01146 -0.81705 D27 1.08242 0.00144 0.00000 0.00853 0.00928 1.09169 D28 -2.91689 0.00044 0.00000 0.00011 0.00033 -2.91656 D29 -3.01762 0.00152 0.00000 0.02824 0.02830 -2.98932 D30 -0.04685 -0.00052 0.00000 -0.00560 -0.00555 -0.05240 D31 0.45498 0.00397 0.00000 0.06761 0.06743 0.52241 D32 -2.85743 0.00193 0.00000 0.03377 0.03358 -2.82385 D33 -1.19212 0.00010 0.00000 0.02417 0.02423 -1.16789 D34 1.77866 -0.00194 0.00000 -0.00967 -0.00962 1.76904 D35 -2.52393 -0.00237 0.00000 -0.06495 -0.06382 -2.58775 D36 1.76364 -0.00330 0.00000 -0.06484 -0.06467 1.69897 D37 -0.37132 -0.00276 0.00000 -0.05954 -0.05929 -0.43061 D38 0.93913 0.00017 0.00000 -0.02706 -0.02617 0.91296 D39 -1.05649 -0.00076 0.00000 -0.02694 -0.02702 -1.08351 D40 3.09174 -0.00022 0.00000 -0.02165 -0.02163 3.07010 D41 -0.91503 0.00249 0.00000 -0.00622 -0.00488 -0.91991 D42 -2.91065 0.00156 0.00000 -0.00610 -0.00573 -2.91637 D43 1.23758 0.00210 0.00000 -0.00080 -0.00034 1.23724 D44 1.02517 0.00030 0.00000 -0.00442 -0.00436 1.02081 D45 2.92624 0.00166 0.00000 0.00478 0.00517 2.93140 D46 -1.23289 0.00021 0.00000 -0.00353 -0.00298 -1.23588 D47 3.11446 0.00045 0.00000 0.00594 0.00582 3.12029 D48 -1.26765 0.00181 0.00000 0.01515 0.01535 -1.25230 D49 0.85640 0.00037 0.00000 0.00683 0.00720 0.86360 D50 -1.11663 0.00102 0.00000 0.00620 0.00643 -1.11020 D51 0.78443 0.00239 0.00000 0.01541 0.01596 0.80039 D52 2.90849 0.00094 0.00000 0.00709 0.00781 2.91630 D53 1.57665 -0.00563 0.00000 -0.06914 -0.06984 1.50681 D54 -2.69848 -0.00512 0.00000 -0.06535 -0.06544 -2.76392 D55 -0.59136 -0.00483 0.00000 -0.07122 -0.07159 -0.66295 D56 -0.12089 -0.00127 0.00000 -0.00606 -0.00612 -0.12701 D57 -2.25383 -0.00245 0.00000 -0.02862 -0.02858 -2.28241 D58 1.99379 -0.00094 0.00000 -0.02476 -0.02477 1.96902 D59 1.97266 -0.00188 0.00000 0.01425 0.01413 1.98680 D60 -0.16028 -0.00306 0.00000 -0.00832 -0.00832 -0.16860 D61 -2.19585 -0.00156 0.00000 -0.00445 -0.00451 -2.20035 D62 -2.23543 -0.00096 0.00000 0.00193 0.00184 -2.23359 D63 1.91481 -0.00214 0.00000 -0.02063 -0.02062 1.89419 D64 -0.12076 -0.00063 0.00000 -0.01677 -0.01680 -0.13756 D65 -0.06612 0.00600 0.00000 0.09687 0.09608 0.02995 D66 -1.77775 0.00353 0.00000 0.06290 0.06355 -1.71420 D67 1.71610 -0.00077 0.00000 0.02492 0.02590 1.74200 D68 -0.22544 -0.00107 0.00000 0.01636 0.01677 -0.20867 D69 -2.93252 0.00269 0.00000 0.07439 0.07421 -2.85831 D70 -1.32906 -0.00179 0.00000 -0.00533 -0.00429 -1.33335 D71 3.01259 -0.00208 0.00000 -0.01389 -0.01342 2.99917 D72 0.30550 0.00167 0.00000 0.04414 0.04402 0.34952 D73 -0.94106 -0.00158 0.00000 -0.02780 -0.02616 -0.96722 D74 0.29584 0.00140 0.00000 -0.01740 -0.01757 0.27828 D75 2.11453 -0.00070 0.00000 -0.00119 0.00051 2.11504 D76 -2.93175 0.00228 0.00000 0.00922 0.00910 -2.92265 D77 0.00927 -0.00130 0.00000 -0.00983 -0.00996 -0.00069 D78 -1.65516 -0.00497 0.00000 -0.06028 -0.06016 -1.71531 D79 1.73689 -0.00072 0.00000 0.02611 0.02607 1.76296 D80 1.73416 0.00398 0.00000 0.04134 0.04081 1.77497 D81 0.06973 0.00031 0.00000 -0.00911 -0.00939 0.06034 D82 -2.82141 0.00456 0.00000 0.07728 0.07683 -2.74458 D83 -1.87903 -0.00016 0.00000 -0.02212 -0.02218 -1.90121 D84 2.73973 -0.00384 0.00000 -0.07257 -0.07238 2.66735 D85 -0.15141 0.00041 0.00000 0.01381 0.01384 -0.13757 D86 -1.74381 0.00097 0.00000 -0.01507 -0.01436 -1.75818 D87 1.27480 0.00198 0.00000 0.01693 0.01742 1.29223 D88 0.10758 0.00071 0.00000 -0.00115 -0.00095 0.10663 D89 3.12620 0.00173 0.00000 0.03086 0.03083 -3.12615 D90 3.01949 -0.00302 0.00000 -0.08119 -0.08077 2.93872 D91 -0.24508 -0.00200 0.00000 -0.04919 -0.04899 -0.29406 D92 1.72380 -0.00584 0.00000 -0.05319 -0.05259 1.67121 D93 -0.25191 -0.00120 0.00000 0.01149 0.01146 -0.24045 D94 -1.31052 -0.00662 0.00000 -0.08071 -0.08002 -1.39054 D95 2.99696 -0.00197 0.00000 -0.01603 -0.01598 2.98099 Item Value Threshold Converged? Maximum Force 0.020343 0.000450 NO RMS Force 0.003047 0.000300 NO Maximum Displacement 0.207442 0.001800 NO RMS Displacement 0.041934 0.001200 NO Predicted change in Energy=-1.076360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611200 4.125044 -0.860345 2 6 0 -0.434414 3.829322 -1.548541 3 6 0 -0.468293 3.586005 1.180230 4 6 0 -1.626558 3.992917 0.532465 5 1 0 -2.544211 4.251153 -1.404887 6 1 0 -0.449429 3.845095 -2.636309 7 1 0 -0.512061 3.343907 2.240035 8 1 0 -2.570770 4.019422 1.071482 9 6 0 0.907211 3.906034 0.630121 10 1 0 1.571135 3.082705 0.913363 11 1 0 1.278398 4.798515 1.149867 12 6 0 0.905235 4.141207 -0.902257 13 1 0 1.693735 3.553218 -1.377293 14 1 0 1.139314 5.187828 -1.135536 15 6 0 0.842207 1.383315 -1.619375 16 6 0 -0.543087 1.669413 -1.172235 17 6 0 -0.566040 1.443803 0.210475 18 6 0 0.797133 1.105450 0.635983 19 8 0 1.641304 1.272767 -0.478142 20 1 0 -1.366950 1.535421 -1.857913 21 1 0 -1.418351 1.217529 0.831912 22 8 0 1.304861 1.312200 -2.725944 23 8 0 1.245292 0.823413 1.715679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394952 0.000000 3 C 2.400155 2.739807 0.000000 4 C 1.399147 2.403862 1.388075 0.000000 5 H 1.087630 2.156344 3.381522 2.159191 0.000000 6 H 2.140592 1.087985 3.825369 3.383579 2.463614 7 H 3.380923 3.820336 1.087986 2.139886 4.270620 8 H 2.159603 3.385952 2.149438 1.087556 2.487330 9 C 2.934595 2.559768 1.515602 2.537138 4.021527 10 H 3.789429 3.261999 2.117498 3.346462 4.865761 11 H 3.583893 3.339830 2.126506 3.077164 4.630196 12 C 2.516836 1.519742 2.555695 2.913828 3.487607 13 H 3.393644 2.152807 3.349084 3.855497 4.295121 14 H 2.961515 2.119607 3.242377 3.443848 3.810285 15 C 3.756649 2.760024 3.795661 4.187509 4.442784 16 C 2.695971 2.195136 3.035294 3.078730 3.274753 17 C 3.070516 2.966844 2.353510 2.779633 3.795230 18 C 4.142102 3.702476 2.837369 3.771267 5.022467 19 O 4.342850 3.462707 3.542833 4.370293 5.219979 20 H 2.785847 2.495459 3.773962 3.438108 2.994391 21 H 3.369653 3.668262 2.575581 2.799249 3.933663 22 O 4.460489 3.278301 4.855148 5.137770 5.019760 23 O 5.069143 4.744685 3.294692 4.437710 5.987293 6 7 8 9 10 6 H 0.000000 7 H 4.902432 0.000000 8 H 4.275300 2.461731 0.000000 9 C 3.537477 2.218590 3.507707 0.000000 10 H 4.155007 2.483544 4.249449 1.094939 0.000000 11 H 4.269604 2.551488 3.928004 1.097469 1.756597 12 C 2.220300 3.538137 3.999136 1.550320 2.204614 13 H 2.502692 4.241981 4.939620 2.184676 2.341691 14 H 2.565025 4.185877 4.472228 2.194177 2.969175 15 C 2.960209 4.535748 5.083127 3.380616 3.135925 16 C 2.624095 3.801115 3.829922 3.217813 3.288928 17 C 3.726121 2.780724 3.375513 2.899854 2.783446 18 C 4.446061 3.049206 4.474780 2.802752 2.141391 19 O 3.955467 4.039194 5.261845 2.949785 2.284094 20 H 2.604292 4.560114 4.025021 4.120913 4.325090 21 H 4.457742 2.706595 3.039089 3.560480 3.524563 22 O 3.082389 5.664802 6.063828 4.260196 4.055878 23 O 5.562593 3.117070 5.019142 3.285618 2.419563 11 12 13 14 15 11 H 0.000000 12 C 2.186897 0.000000 13 H 2.847772 1.092301 0.000000 14 H 2.322494 1.097556 1.742923 0.000000 15 C 4.418433 2.850297 2.343540 3.846647 0.000000 16 C 4.301307 2.877549 2.931577 3.900136 1.483518 17 C 3.941890 3.267844 3.475229 4.328707 2.309798 18 C 3.759577 3.404950 3.293742 4.463314 2.272857 19 O 3.900386 2.991591 2.451872 4.001483 1.397566 20 H 5.166468 3.586951 3.697336 4.488125 2.227198 21 H 4.494108 4.117558 4.474495 5.116227 3.338625 22 O 5.213157 3.389515 2.644285 4.192528 1.201500 23 O 4.015305 4.239927 4.149628 5.214286 3.405665 16 17 18 19 20 16 C 0.000000 17 C 1.401183 0.000000 18 C 2.320322 1.467576 0.000000 19 O 2.326083 2.318580 1.407797 0.000000 20 H 1.080212 2.219928 3.329812 3.319993 0.000000 21 H 2.233135 1.078804 2.226953 3.328781 2.709032 22 O 2.440599 3.484271 3.406330 2.273184 2.818134 23 O 3.500581 2.435456 1.202554 2.274114 4.483451 21 22 23 21 H 0.000000 22 O 4.481427 0.000000 23 O 2.833967 4.468835 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 -2.272530 0.782113 -0.611646 2 6 0 -1.270779 1.397951 0.138773 3 6 0 -1.441194 -1.336526 0.150584 4 6 0 -2.351982 -0.614773 -0.608554 5 1 0 -2.840070 1.357406 -1.339571 6 1 0 -1.153461 2.477033 0.064416 7 1 0 -1.405468 -2.418882 0.045979 8 1 0 -2.983483 -1.125773 -1.331647 9 6 0 -0.841485 -0.773921 1.423720 10 1 0 0.169402 -1.184205 1.516811 11 1 0 -1.417287 -1.169029 2.270349 12 6 0 -0.837577 0.776057 1.456043 13 1 0 0.150938 1.147153 1.735771 14 1 0 -1.520727 1.150792 2.229030 15 6 0 1.449847 1.095729 -0.214196 16 6 0 0.367080 0.721224 -1.156634 17 6 0 0.360224 -0.678779 -1.213702 18 6 0 1.361336 -1.174897 -0.262167 19 8 0 1.851939 -0.065241 0.451882 20 1 0 0.090626 1.397133 -1.952612 21 1 0 -0.024511 -1.309033 -2.000199 22 8 0 1.913736 2.171633 0.051958 23 8 0 1.708876 -2.292348 0.014704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962476 0.9202232 0.6995985 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.0651898755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.002071 0.012279 -0.008365 Ang= 1.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.671511468 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641683. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D+02 1.05D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 8.12D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.45D-01 1.57D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-03 1.42D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-05 4.60D-04. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-08 1.18D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.08D-12 3.03D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 5.71D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 110.23 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. Calling FoFJK, ICntrl= 100127 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 0.000404383 0.004101202 -0.001793229 2 6 -0.002139628 0.003059509 0.002144654 3 6 -0.001556087 0.002749221 -0.001589164 4 6 0.000777644 0.004084357 0.002232937 5 1 -0.000096535 -0.000573615 0.000048308 6 1 0.000598457 -0.001963000 -0.000037948 7 1 0.000460502 -0.001651161 -0.000388930 8 1 -0.000114023 -0.000503859 -0.000147932 9 6 -0.003045834 -0.000268273 0.003904709 10 1 0.004412897 0.011898739 0.000385626 11 1 -0.000456879 0.000106898 0.000192457 12 6 0.000560812 -0.000702484 -0.001903697 13 1 0.001191426 0.003488090 -0.000676642 14 1 -0.001531108 0.000699483 0.001367596 15 6 -0.000037090 0.000727343 -0.001102308 16 6 0.002459533 -0.003069492 0.000400888 17 6 0.000218064 0.001674568 0.000628209 18 6 -0.000736065 -0.000840204 -0.000043670 19 8 -0.000948888 -0.014103100 -0.002455021 20 1 0.000191373 -0.002233982 0.000164262 21 1 -0.000097868 -0.003300655 -0.001269798 22 8 -0.000075385 -0.000579260 -0.000143970 23 8 -0.000439702 -0.002800326 0.000082660 ------------------------------------------------------------------- Cartesian Forces: Max 0.014103100 RMS 0.002808773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011335280 RMS 0.001484600 Search for a saddle point. Step number 12 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02280 0.00164 0.00502 0.00593 0.01029 Eigenvalues --- 0.01261 0.01401 0.01457 0.01636 0.01665 Eigenvalues --- 0.01880 0.02157 0.02303 0.02465 0.02685 Eigenvalues --- 0.02887 0.03131 0.03601 0.03674 0.03915 Eigenvalues --- 0.04172 0.04317 0.04732 0.05009 0.05329 Eigenvalues --- 0.05554 0.05857 0.06403 0.07322 0.07465 Eigenvalues --- 0.08807 0.09300 0.11041 0.11908 0.12055 Eigenvalues --- 0.12339 0.13607 0.15913 0.17505 0.19388 Eigenvalues --- 0.21903 0.22714 0.24347 0.25441 0.25727 Eigenvalues --- 0.27965 0.28924 0.32001 0.32882 0.33343 Eigenvalues --- 0.34085 0.34685 0.35699 0.35801 0.35838 Eigenvalues --- 0.35894 0.37618 0.38079 0.40308 0.41166 Eigenvalues --- 0.44093 0.90401 0.917971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D84 D2 D11 1 0.58352 0.48869 0.15507 0.15483 -0.14301 D31 D82 D37 D72 D5 1 -0.14025 -0.13977 0.13755 -0.13752 0.13081 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04869 -0.08388 0.00248 -0.02280 2 R2 -0.03212 0.07851 -0.00158 0.00164 3 R3 -0.00040 0.00045 0.00013 0.00502 4 R4 0.00177 -0.00014 0.00100 0.00593 5 R5 0.01480 -0.01365 0.00575 0.01029 6 R6 -0.47508 0.58352 0.00092 0.01261 7 R7 0.04869 -0.07159 -0.00091 0.01401 8 R8 0.00177 0.00059 -0.00004 0.01457 9 R9 0.01075 -0.00587 0.00000 0.01636 10 R10 -0.48580 0.48869 -0.00121 0.01665 11 R11 -0.00038 0.00013 0.00047 0.01880 12 R12 -0.00130 0.00135 -0.00441 0.02157 13 R13 -0.00145 0.00006 0.00420 0.02303 14 R14 -0.00202 0.01008 0.00423 0.02465 15 R15 0.19265 0.02020 0.00784 0.02685 16 R16 0.00101 0.00113 0.00154 0.02887 17 R17 -0.00147 0.00165 -0.00135 0.03131 18 R18 0.00930 -0.01123 -0.00054 0.03601 19 R19 0.00073 0.00463 0.00301 0.03674 20 R20 -0.00124 0.00079 0.00091 0.03915 21 R21 0.05978 -0.09853 0.00098 0.04172 22 R22 0.00532 -0.00350 0.00211 0.04317 23 R23 0.02024 0.00581 0.00317 0.04732 24 R24 0.00577 -0.00047 -0.00092 0.05009 25 R25 0.00530 -0.00984 0.00179 0.05329 26 R26 -0.00157 -0.00027 -0.00212 0.05554 27 A1 -0.01320 0.02369 0.00993 0.05857 28 A2 0.00475 -0.00052 0.00711 0.06403 29 A3 0.01552 -0.01803 -0.00213 0.07322 30 A4 -0.01205 0.02019 -0.00222 0.07465 31 A5 -0.03076 0.03910 0.00103 0.08807 32 A6 0.04974 -0.07024 0.00104 0.09300 33 A7 -0.01119 0.01553 0.00154 0.11041 34 A8 0.02635 -0.01447 0.00148 0.11908 35 A9 0.03309 -0.06641 0.00006 0.12055 36 A10 -0.00916 0.01232 -0.00226 0.12339 37 A11 -0.02837 0.02189 0.00050 0.13607 38 A12 0.04337 -0.05122 0.00017 0.15913 39 A13 -0.00868 0.00687 -0.00064 0.17505 40 A14 0.04585 -0.01039 -0.00063 0.19388 41 A15 0.03884 -0.05154 -0.00045 0.21903 42 A16 -0.01588 0.02048 0.00105 0.22714 43 A17 0.01603 -0.01696 0.00053 0.24347 44 A18 0.00640 -0.00002 -0.00067 0.25441 45 A19 -0.00268 0.01375 0.00066 0.25727 46 A20 0.00297 -0.01736 -0.00030 0.27965 47 A21 -0.00932 0.01901 0.00109 0.28924 48 A22 0.00058 -0.00344 0.00007 0.32001 49 A23 0.00696 0.00046 0.00045 0.32882 50 A24 0.00185 -0.01371 0.00034 0.33343 51 A25 -0.05151 0.04123 -0.00145 0.34085 52 A26 -0.01215 0.02027 -0.00144 0.34685 53 A27 -0.00093 0.00466 -0.00017 0.35699 54 A28 0.00596 -0.01635 0.00004 0.35801 55 A29 0.00279 0.00612 -0.00023 0.35838 56 A30 0.00091 -0.01370 0.00034 0.35894 57 A31 0.00463 -0.00328 0.00003 0.37618 58 A32 0.00605 -0.00228 -0.00007 0.38079 59 A33 -0.00451 0.00450 0.00009 0.40308 60 A34 -0.00097 -0.00107 -0.00004 0.41166 61 A35 0.07857 -0.07318 0.00015 0.44093 62 A36 0.00520 -0.01969 0.00040 0.90401 63 A37 0.05090 -0.06297 0.00050 0.91797 64 A38 -0.00485 0.02035 0.000001000.00000 65 A39 -0.02453 0.02625 0.000001000.00000 66 A40 -0.04090 0.03629 0.000001000.00000 67 A41 0.03575 -0.00700 0.000001000.00000 68 A42 0.08001 -0.06778 0.000001000.00000 69 A43 0.04558 -0.04472 0.000001000.00000 70 A44 -0.00704 0.00963 0.000001000.00000 71 A45 -0.03619 0.02001 0.000001000.00000 72 A46 -0.01023 0.01023 0.000001000.00000 73 A47 -0.00081 -0.00106 0.000001000.00000 74 A48 -0.00324 -0.00405 0.000001000.00000 75 A49 0.00512 0.00637 0.000001000.00000 76 A50 -0.06374 -0.00149 0.000001000.00000 77 A51 -0.05740 0.01436 0.000001000.00000 78 A52 0.01982 -0.01073 0.000001000.00000 79 D1 0.01193 -0.00949 0.000001000.00000 80 D2 -0.10666 0.15483 0.000001000.00000 81 D3 -0.04505 0.04382 0.000001000.00000 82 D4 -0.02614 -0.03351 0.000001000.00000 83 D5 -0.14473 0.13081 0.000001000.00000 84 D6 -0.08312 0.01980 0.000001000.00000 85 D7 0.00091 -0.01399 0.000001000.00000 86 D8 -0.03585 -0.03329 0.000001000.00000 87 D9 0.03756 0.01227 0.000001000.00000 88 D10 0.00081 -0.00703 0.000001000.00000 89 D11 0.08944 -0.14301 0.000001000.00000 90 D12 0.08364 -0.11696 0.000001000.00000 91 D13 0.09180 -0.12723 0.000001000.00000 92 D14 -0.02592 0.01785 0.000001000.00000 93 D15 -0.03172 0.04390 0.000001000.00000 94 D16 -0.02356 0.03363 0.000001000.00000 95 D17 0.01937 -0.03083 0.000001000.00000 96 D18 0.01357 -0.00478 0.000001000.00000 97 D19 0.02173 -0.01505 0.000001000.00000 98 D20 -0.01906 0.00969 0.000001000.00000 99 D21 0.00834 -0.00198 0.000001000.00000 100 D22 -0.01011 0.00004 0.000001000.00000 101 D23 -0.02521 0.01040 0.000001000.00000 102 D24 0.00219 -0.00127 0.000001000.00000 103 D25 -0.01626 0.00074 0.000001000.00000 104 D26 -0.03162 0.01896 0.000001000.00000 105 D27 -0.00422 0.00729 0.000001000.00000 106 D28 -0.02267 0.00931 0.000001000.00000 107 D29 -0.02465 -0.00999 0.000001000.00000 108 D30 0.01325 0.00727 0.000001000.00000 109 D31 0.12203 -0.14025 0.000001000.00000 110 D32 0.15993 -0.12299 0.000001000.00000 111 D33 0.05217 -0.04972 0.000001000.00000 112 D34 0.09007 -0.03245 0.000001000.00000 113 D35 -0.12871 0.11468 0.000001000.00000 114 D36 -0.12950 0.12033 0.000001000.00000 115 D37 -0.12791 0.13755 0.000001000.00000 116 D38 0.01352 -0.01266 0.000001000.00000 117 D39 0.01273 -0.00701 0.000001000.00000 118 D40 0.01433 0.01021 0.000001000.00000 119 D41 -0.05691 0.02468 0.000001000.00000 120 D42 -0.05770 0.03033 0.000001000.00000 121 D43 -0.05611 0.04755 0.000001000.00000 122 D44 -0.00799 0.00516 0.000001000.00000 123 D45 0.01426 -0.00636 0.000001000.00000 124 D46 0.00765 0.00049 0.000001000.00000 125 D47 0.00117 0.00306 0.000001000.00000 126 D48 0.02342 -0.00846 0.000001000.00000 127 D49 0.01681 -0.00161 0.000001000.00000 128 D50 0.01160 -0.00571 0.000001000.00000 129 D51 0.03385 -0.01723 0.000001000.00000 130 D52 0.02724 -0.01038 0.000001000.00000 131 D53 -0.06623 0.05521 0.000001000.00000 132 D54 -0.06381 0.04011 0.000001000.00000 133 D55 -0.05717 0.02144 0.000001000.00000 134 D56 0.02181 0.00277 0.000001000.00000 135 D57 0.02972 -0.02262 0.000001000.00000 136 D58 0.02180 -0.01407 0.000001000.00000 137 D59 0.01670 0.03474 0.000001000.00000 138 D60 0.02462 0.00935 0.000001000.00000 139 D61 0.01669 0.01790 0.000001000.00000 140 D62 0.02302 0.02184 0.000001000.00000 141 D63 0.03093 -0.00355 0.000001000.00000 142 D64 0.02301 0.00500 0.000001000.00000 143 D65 0.09070 -0.04223 0.000001000.00000 144 D66 0.06631 -0.03590 0.000001000.00000 145 D67 0.06760 -0.00530 0.000001000.00000 146 D68 0.03538 0.03707 0.000001000.00000 147 D69 0.16903 -0.11734 0.000001000.00000 148 D70 0.05755 -0.02548 0.000001000.00000 149 D71 0.02534 0.01690 0.000001000.00000 150 D72 0.15899 -0.13752 0.000001000.00000 151 D73 0.02722 -0.06746 0.000001000.00000 152 D74 -0.04178 -0.05572 0.000001000.00000 153 D75 0.03601 -0.04913 0.000001000.00000 154 D76 -0.03298 -0.03739 0.000001000.00000 155 D77 -0.00121 -0.00154 0.000001000.00000 156 D78 -0.09993 0.07240 0.000001000.00000 157 D79 0.07466 -0.05879 0.000001000.00000 158 D80 0.08687 -0.08252 0.000001000.00000 159 D81 -0.01185 -0.00858 0.000001000.00000 160 D82 0.16274 -0.13977 0.000001000.00000 161 D83 -0.05124 0.08113 0.000001000.00000 162 D84 -0.14995 0.15507 0.000001000.00000 163 D85 0.02463 0.02388 0.000001000.00000 164 D86 -0.08117 0.00845 0.000001000.00000 165 D87 -0.06688 0.02538 0.000001000.00000 166 D88 -0.01595 -0.02151 0.000001000.00000 167 D89 -0.00167 -0.00458 0.000001000.00000 168 D90 -0.18251 0.10136 0.000001000.00000 169 D91 -0.16822 0.11828 0.000001000.00000 170 D92 -0.05295 0.05374 0.000001000.00000 171 D93 0.03591 0.04884 0.000001000.00000 172 D94 -0.06498 0.03952 0.000001000.00000 173 D95 0.02388 0.03462 0.000001000.00000 RFO step: Lambda0=2.671262921D-04 Lambda=-8.79051651D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.02859047 RMS(Int)= 0.00516229 Iteration 2 RMS(Cart)= 0.00565122 RMS(Int)= 0.00044373 Iteration 3 RMS(Cart)= 0.00001517 RMS(Int)= 0.00044350 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63608 -0.00039 0.00000 -0.00063 -0.00064 2.63544 R2 2.64400 0.00026 0.00000 0.00371 0.00383 2.64784 R3 2.05532 -0.00001 0.00000 -0.00003 -0.00003 2.05529 R4 2.05599 0.00000 0.00000 -0.00029 -0.00029 2.05570 R5 2.87190 -0.00025 0.00000 -0.00228 -0.00276 2.86914 R6 4.14821 0.00686 0.00000 0.02657 0.02679 4.17499 R7 2.62308 -0.00020 0.00000 0.00153 0.00166 2.62474 R8 2.05600 -0.00003 0.00000 -0.00034 -0.00034 2.05565 R9 2.86407 0.00034 0.00000 -0.00241 -0.00169 2.86238 R10 4.44749 0.00579 0.00000 0.00248 0.00220 4.44969 R11 2.05518 0.00001 0.00000 0.00013 0.00013 2.05531 R12 2.06913 0.00111 0.00000 -0.00168 -0.00200 2.06713 R13 2.07392 0.00002 0.00000 0.00041 0.00041 2.07433 R14 2.92968 0.00016 0.00000 0.00652 0.00595 2.93563 R15 4.31631 0.01134 0.00000 0.27717 0.27774 4.59405 R16 2.06415 -0.00072 0.00000 0.00148 0.00148 2.06563 R17 2.07408 0.00005 0.00000 0.00017 0.00017 2.07425 R18 2.80344 0.00005 0.00000 0.00024 0.00056 2.80400 R19 2.64102 0.00100 0.00000 -0.00127 -0.00080 2.64022 R20 2.27051 0.00014 0.00000 0.00027 0.00027 2.27078 R21 2.64785 0.00004 0.00000 -0.00143 -0.00126 2.64659 R22 2.04131 0.00003 0.00000 0.00084 0.00084 2.04215 R23 2.77332 -0.00003 0.00000 0.00584 0.00556 2.77888 R24 2.03864 0.00004 0.00000 0.00108 0.00108 2.03972 R25 2.66035 0.00018 0.00000 -0.00223 -0.00338 2.65697 R26 2.27250 0.00056 0.00000 -0.00037 -0.00037 2.27213 A1 2.07185 -0.00031 0.00000 -0.00412 -0.00436 2.06750 A2 2.09584 0.00022 0.00000 0.00276 0.00282 2.09866 A3 2.09432 -0.00003 0.00000 -0.00221 -0.00217 2.09215 A4 2.06978 0.00009 0.00000 0.00617 0.00643 2.07621 A5 2.08326 -0.00036 0.00000 -0.01102 -0.01122 2.07204 A6 1.65314 0.00118 0.00000 0.02013 0.02024 1.67338 A7 2.02013 -0.00026 0.00000 0.00065 0.00047 2.02060 A8 1.75684 -0.00080 0.00000 -0.02048 -0.02047 1.73637 A9 1.74433 0.00068 0.00000 0.00833 0.00851 1.75284 A10 2.07858 -0.00005 0.00000 0.00381 0.00388 2.08246 A11 2.12471 -0.00059 0.00000 -0.01177 -0.01253 2.11218 A12 1.61069 0.00126 0.00000 0.02085 0.02118 1.63187 A13 2.02312 0.00035 0.00000 0.00183 0.00235 2.02547 A14 1.76926 -0.00135 0.00000 -0.02093 -0.02141 1.74785 A15 1.65122 0.00080 0.00000 0.01559 0.01590 1.66711 A16 2.07496 0.00000 0.00000 -0.00152 -0.00167 2.07329 A17 2.09509 -0.00016 0.00000 -0.00283 -0.00287 2.09223 A18 2.09476 -0.00001 0.00000 0.00025 0.00018 2.09493 A19 1.87301 0.00012 0.00000 0.02486 0.02603 1.89904 A20 1.88260 0.00006 0.00000 -0.00520 -0.00534 1.87726 A21 1.97103 -0.00018 0.00000 -0.00365 -0.00374 1.96729 A22 1.85865 0.00031 0.00000 -0.01058 -0.01018 1.84848 A23 1.95037 0.00000 0.00000 0.00016 -0.00140 1.94897 A24 1.92322 -0.00028 0.00000 -0.00563 -0.00556 1.91766 A25 2.04528 0.00180 0.00000 -0.00901 -0.01143 2.03384 A26 1.97179 -0.00021 0.00000 -0.00124 -0.00125 1.97054 A27 1.91868 0.00067 0.00000 0.01159 0.01160 1.93028 A28 1.86849 -0.00001 0.00000 -0.00925 -0.00947 1.85902 A29 1.92547 -0.00004 0.00000 0.00943 0.00917 1.93464 A30 1.93314 0.00000 0.00000 -0.01291 -0.01283 1.92031 A31 1.84100 -0.00041 0.00000 0.00212 0.00222 1.84322 A32 1.87869 0.00024 0.00000 0.00384 0.00311 1.88180 A33 2.27651 -0.00014 0.00000 -0.00252 -0.00234 2.27417 A34 2.12612 -0.00006 0.00000 0.00017 0.00042 2.12654 A35 1.66278 0.00233 0.00000 0.03208 0.03187 1.69465 A36 1.90541 -0.00041 0.00000 -0.00589 -0.00573 1.89969 A37 1.62181 -0.00003 0.00000 0.00170 0.00155 1.62337 A38 1.85634 -0.00018 0.00000 0.00428 0.00397 1.86031 A39 2.09087 -0.00043 0.00000 -0.01151 -0.01133 2.07954 A40 2.20673 -0.00027 0.00000 -0.00638 -0.00648 2.20025 A41 1.83317 -0.00067 0.00000 0.00200 0.00164 1.83482 A42 1.62263 0.00188 0.00000 0.04095 0.04069 1.66331 A43 1.55717 0.00079 0.00000 0.02047 0.02112 1.57829 A44 1.88391 0.00021 0.00000 -0.00280 -0.00280 1.88111 A45 2.23339 -0.00015 0.00000 -0.00949 -0.00997 2.22342 A46 2.11586 -0.00073 0.00000 -0.00875 -0.01048 2.10538 A47 1.87562 0.00025 0.00000 0.00363 0.00362 1.87924 A48 2.29235 -0.00051 0.00000 -0.00380 -0.00401 2.28833 A49 2.11174 0.00032 0.00000 0.00271 0.00247 2.11421 A50 2.00119 -0.00277 0.00000 -0.06330 -0.06292 1.93827 A51 1.15231 0.00151 0.00000 0.00582 0.00541 1.15773 A52 1.88892 -0.00054 0.00000 0.00367 0.00373 1.89265 D1 3.04609 -0.00033 0.00000 -0.01983 -0.01965 3.02644 D2 -0.60250 -0.00153 0.00000 -0.02859 -0.02864 -0.63114 D3 1.21605 -0.00011 0.00000 -0.00925 -0.00930 1.20675 D4 0.12407 0.00033 0.00000 -0.00131 -0.00119 0.12288 D5 2.75866 -0.00087 0.00000 -0.01007 -0.01018 2.74848 D6 -1.70597 0.00055 0.00000 0.00927 0.00916 -1.69681 D7 0.01125 -0.00038 0.00000 -0.00497 -0.00520 0.00605 D8 -2.92564 0.00059 0.00000 0.01757 0.01744 -2.90819 D9 2.93347 -0.00101 0.00000 -0.02283 -0.02294 2.91053 D10 -0.00342 -0.00004 0.00000 -0.00029 -0.00030 -0.00372 D11 0.63541 0.00193 0.00000 0.02761 0.02788 0.66329 D12 2.79456 0.00223 0.00000 0.04770 0.04785 2.84241 D13 -1.49728 0.00207 0.00000 0.05102 0.05110 -1.44618 D14 -2.99926 0.00086 0.00000 0.02078 0.02099 -2.97827 D15 -0.84011 0.00116 0.00000 0.04087 0.04096 -0.79915 D16 1.15123 0.00100 0.00000 0.04419 0.04422 1.19545 D17 -1.13107 0.00023 0.00000 0.00192 0.00217 -1.12890 D18 1.02807 0.00053 0.00000 0.02201 0.02214 1.05021 D19 3.01942 0.00037 0.00000 0.02533 0.02539 3.04481 D20 -2.92765 -0.00008 0.00000 -0.00719 -0.00670 -2.93435 D21 -1.01890 0.00057 0.00000 0.00900 0.00916 -1.00974 D22 1.25603 0.00010 0.00000 0.00058 0.00064 1.25667 D23 1.25636 -0.00032 0.00000 -0.01475 -0.01430 1.24207 D24 -3.11807 0.00033 0.00000 0.00145 0.00156 -3.11651 D25 -0.84314 -0.00014 0.00000 -0.00698 -0.00696 -0.85010 D26 -0.81705 -0.00002 0.00000 -0.01182 -0.01117 -0.82822 D27 1.09169 0.00063 0.00000 0.00438 0.00469 1.09638 D28 -2.91656 0.00016 0.00000 -0.00405 -0.00383 -2.92039 D29 -2.98932 0.00086 0.00000 0.02117 0.02143 -2.96790 D30 -0.05240 -0.00013 0.00000 -0.00173 -0.00162 -0.05401 D31 0.52241 0.00170 0.00000 0.03996 0.04002 0.56243 D32 -2.82385 0.00071 0.00000 0.01705 0.01698 -2.80687 D33 -1.16789 0.00003 0.00000 0.00980 0.00977 -1.15812 D34 1.76904 -0.00096 0.00000 -0.01310 -0.01327 1.75577 D35 -2.58775 -0.00109 0.00000 -0.05283 -0.05177 -2.63952 D36 1.69897 -0.00154 0.00000 -0.05035 -0.05020 1.64876 D37 -0.43061 -0.00112 0.00000 -0.03725 -0.03715 -0.46776 D38 0.91296 -0.00021 0.00000 -0.03512 -0.03419 0.87877 D39 -1.08351 -0.00066 0.00000 -0.03264 -0.03263 -1.11613 D40 3.07010 -0.00024 0.00000 -0.01954 -0.01957 3.05053 D41 -0.91991 0.00082 0.00000 -0.01999 -0.01881 -0.93871 D42 -2.91637 0.00037 0.00000 -0.01751 -0.01724 -2.93362 D43 1.23724 0.00079 0.00000 -0.00441 -0.00419 1.23305 D44 1.02081 0.00018 0.00000 -0.00064 -0.00037 1.02044 D45 2.93140 0.00087 0.00000 0.00914 0.00969 2.94109 D46 -1.23588 0.00021 0.00000 0.00209 0.00254 -1.23334 D47 3.12029 0.00023 0.00000 0.00521 0.00529 3.12558 D48 -1.25230 0.00092 0.00000 0.01499 0.01535 -1.23695 D49 0.86360 0.00026 0.00000 0.00794 0.00819 0.87180 D50 -1.11020 0.00054 0.00000 0.00719 0.00760 -1.10260 D51 0.80039 0.00123 0.00000 0.01698 0.01766 0.81805 D52 2.91630 0.00057 0.00000 0.00993 0.01051 2.92681 D53 1.50681 -0.00301 0.00000 -0.06686 -0.06694 1.43987 D54 -2.76392 -0.00273 0.00000 -0.06616 -0.06579 -2.82972 D55 -0.66295 -0.00287 0.00000 -0.07968 -0.07973 -0.74267 D56 -0.12701 -0.00052 0.00000 0.00425 0.00415 -0.12286 D57 -2.28241 -0.00121 0.00000 -0.01708 -0.01719 -2.29960 D58 1.96902 -0.00068 0.00000 -0.01763 -0.01768 1.95135 D59 1.98680 -0.00048 0.00000 0.03414 0.03444 2.02123 D60 -0.16860 -0.00118 0.00000 0.01281 0.01310 -0.15551 D61 -2.20035 -0.00064 0.00000 0.01226 0.01261 -2.18774 D62 -2.23359 -0.00028 0.00000 0.01738 0.01736 -2.21624 D63 1.89419 -0.00097 0.00000 -0.00395 -0.00398 1.89021 D64 -0.13756 -0.00044 0.00000 -0.00450 -0.00447 -0.14203 D65 0.02995 0.00335 0.00000 0.10033 0.09945 0.12940 D66 -1.71420 0.00236 0.00000 0.07032 0.07006 -1.64414 D67 1.74200 0.00036 0.00000 0.04210 0.04279 1.78479 D68 -0.20867 0.00002 0.00000 0.03612 0.03642 -0.17225 D69 -2.85831 0.00162 0.00000 0.06109 0.06114 -2.79717 D70 -1.33335 -0.00047 0.00000 0.01567 0.01638 -1.31696 D71 2.99917 -0.00082 0.00000 0.00969 0.01002 3.00919 D72 0.34952 0.00079 0.00000 0.03466 0.03474 0.38426 D73 -0.96722 -0.00093 0.00000 -0.03841 -0.03711 -1.00433 D74 0.27828 0.00002 0.00000 -0.04273 -0.04288 0.23540 D75 2.11504 -0.00019 0.00000 -0.01488 -0.01354 2.10150 D76 -2.92265 0.00076 0.00000 -0.01920 -0.01932 -2.94196 D77 -0.00069 -0.00058 0.00000 -0.00661 -0.00682 -0.00751 D78 -1.71531 -0.00247 0.00000 -0.05142 -0.05129 -1.76661 D79 1.76296 -0.00015 0.00000 0.01843 0.01845 1.78141 D80 1.77497 0.00180 0.00000 0.02898 0.02849 1.80346 D81 0.06034 -0.00009 0.00000 -0.01584 -0.01598 0.04436 D82 -2.74458 0.00223 0.00000 0.05402 0.05377 -2.69081 D83 -1.90121 0.00000 0.00000 0.00028 0.00010 -1.90112 D84 2.66735 -0.00189 0.00000 -0.04453 -0.04437 2.62297 D85 -0.13757 0.00043 0.00000 0.02532 0.02537 -0.11220 D86 -1.75818 0.00018 0.00000 -0.02577 -0.02540 -1.78358 D87 1.29223 0.00105 0.00000 0.00771 0.00789 1.30011 D88 0.10663 0.00017 0.00000 -0.00958 -0.00949 0.09714 D89 -3.12615 0.00104 0.00000 0.02390 0.02380 -3.10236 D90 2.93872 -0.00185 0.00000 -0.07407 -0.07363 2.86509 D91 -0.29406 -0.00098 0.00000 -0.04059 -0.04034 -0.33441 D92 1.67121 -0.00265 0.00000 -0.03778 -0.03748 1.63373 D93 -0.24045 -0.00005 0.00000 0.03273 0.03276 -0.20769 D94 -1.39054 -0.00336 0.00000 -0.06668 -0.06636 -1.45690 D95 2.98099 -0.00077 0.00000 0.00384 0.00387 2.98486 Item Value Threshold Converged? Maximum Force 0.011335 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.201647 0.001800 NO RMS Displacement 0.032495 0.001200 NO Predicted change in Energy=-4.883799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609313 4.151443 -0.860108 2 6 0 -0.436518 3.837729 -1.546461 3 6 0 -0.467204 3.592231 1.177033 4 6 0 -1.621877 4.020691 0.534897 5 1 0 -2.544893 4.273055 -1.401220 6 1 0 -0.448512 3.831300 -2.634206 7 1 0 -0.510155 3.331241 2.232192 8 1 0 -2.566870 4.044676 1.072796 9 6 0 0.903124 3.939213 0.632840 10 1 0 1.606014 3.151375 0.918893 11 1 0 1.243439 4.847334 1.147057 12 6 0 0.897231 4.172716 -0.902970 13 1 0 1.706547 3.617320 -1.383989 14 1 0 1.093070 5.230065 -1.123160 15 6 0 0.847994 1.340267 -1.620375 16 6 0 -0.527993 1.662924 -1.168428 17 6 0 -0.555948 1.444997 0.214744 18 6 0 0.797338 1.051829 0.634815 19 8 0 1.641532 1.166060 -0.483732 20 1 0 -1.353231 1.521197 -1.851597 21 1 0 -1.413524 1.199257 0.822384 22 8 0 1.303613 1.262748 -2.729588 23 8 0 1.230596 0.736013 1.711017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394613 0.000000 3 C 2.401473 2.734709 0.000000 4 C 1.401175 2.402208 1.388952 0.000000 5 H 1.087613 2.157741 3.380489 2.159675 0.000000 6 H 2.144150 1.087830 3.818776 3.384652 2.471885 7 H 3.382779 3.813158 1.087805 2.142913 4.269527 8 H 2.159729 3.382563 2.150388 1.087622 2.484632 9 C 2.930235 2.560136 1.514709 2.528214 4.017173 10 H 3.808321 3.274293 2.135234 3.364885 4.885809 11 H 3.556849 3.331157 2.121905 3.044359 4.601628 12 C 2.507000 1.518283 2.554419 2.904562 3.479445 13 H 3.399216 2.160488 3.359264 3.863061 4.301748 14 H 2.921557 2.111262 3.226119 3.403333 3.771997 15 C 3.810391 2.809404 3.824471 4.234399 4.490096 16 C 2.730758 2.209310 3.037615 3.107565 3.306790 17 C 3.096730 2.973428 2.354674 2.805869 3.816432 18 C 4.199330 3.747213 2.889067 3.831022 5.068752 19 O 4.429691 3.547605 3.618178 4.453803 5.293521 20 H 2.822556 2.509938 3.774497 3.466265 3.032428 21 H 3.403603 3.677975 2.597618 2.843685 3.958869 22 O 4.508287 3.325413 4.880981 5.178958 5.063350 23 O 5.132342 4.796987 3.365360 4.506548 6.037468 6 7 8 9 10 6 H 0.000000 7 H 4.892411 0.000000 8 H 4.274908 2.466428 0.000000 9 C 3.537253 2.219214 3.499364 0.000000 10 H 4.160275 2.497053 4.270203 1.093878 0.000000 11 H 4.265323 2.559521 3.894642 1.097688 1.749228 12 C 2.219182 3.538086 3.989992 1.553471 2.205606 13 H 2.500622 4.251161 4.947779 2.194699 2.351697 14 H 2.572214 4.175434 4.429733 2.187673 2.958724 15 C 2.985636 4.544317 5.121357 3.440136 3.209765 16 C 2.618525 3.787851 3.853939 3.236379 3.335623 17 C 3.717862 2.762266 3.396821 2.919728 2.842822 18 C 4.468121 3.075202 4.524031 2.889322 2.267764 19 O 4.012023 4.085830 5.331028 3.079343 2.431068 20 H 2.601454 4.545808 4.048819 4.136468 4.369237 21 H 4.450495 2.710902 3.080474 3.593068 3.596900 22 O 3.110707 5.673418 6.097367 4.316222 4.119438 23 O 5.592958 3.168130 5.076941 3.395614 2.569508 11 12 13 14 15 11 H 0.000000 12 C 2.185768 0.000000 13 H 2.851947 1.093086 0.000000 14 H 2.307158 1.097645 1.745089 0.000000 15 C 4.484928 2.922304 2.444987 3.929098 0.000000 16 C 4.317396 2.898411 2.976457 3.918468 1.483814 17 C 3.960165 3.286558 3.520486 4.340045 2.312939 18 C 3.855809 3.480618 3.388802 4.542642 2.274126 19 O 4.045952 3.125656 2.612157 4.150400 1.397143 20 H 5.176660 3.604861 3.738266 4.502301 2.220719 21 H 4.524746 4.142208 4.522162 5.129870 3.331879 22 O 5.280270 3.459710 2.741715 4.285387 1.201645 23 O 4.149841 4.330703 4.255294 5.314883 3.407299 16 17 18 19 20 16 C 0.000000 17 C 1.400513 0.000000 18 C 2.319833 1.470518 0.000000 19 O 2.328631 2.322626 1.406009 0.000000 20 H 1.080659 2.216130 3.320768 3.311462 0.000000 21 H 2.227663 1.079375 2.223696 3.322710 2.693966 22 O 2.439702 3.487158 3.408814 2.273193 2.810069 23 O 3.499001 2.435823 1.202357 2.273924 4.470447 21 22 23 21 H 0.000000 22 O 4.472513 0.000000 23 O 2.827655 4.472332 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 -2.302816 0.743817 -0.652649 2 6 0 -1.318650 1.378685 0.104520 3 6 0 -1.440569 -1.353088 0.138927 4 6 0 -2.359388 -0.656106 -0.635137 5 1 0 -2.858611 1.299041 -1.404794 6 1 0 -1.197031 2.455845 0.013365 7 1 0 -1.367916 -2.433530 0.035553 8 1 0 -2.961669 -1.183231 -1.371561 9 6 0 -0.909237 -0.771388 1.432625 10 1 0 0.097311 -1.162195 1.607842 11 1 0 -1.529700 -1.160625 2.250205 12 6 0 -0.931827 0.781861 1.445919 13 1 0 0.028137 1.181996 1.782372 14 1 0 -1.672330 1.140802 2.172309 15 6 0 1.462015 1.114467 -0.196869 16 6 0 0.384782 0.713686 -1.135297 17 6 0 0.393068 -0.686115 -1.179183 18 6 0 1.417471 -1.158885 -0.236045 19 8 0 1.915544 -0.037560 0.450552 20 1 0 0.123505 1.374182 -1.949732 21 1 0 0.053989 -1.318652 -1.985392 22 8 0 1.902932 2.202045 0.061429 23 8 0 1.795927 -2.268890 0.029139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1975737 0.8912671 0.6819632 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.7830709148 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.14D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.003516 0.008687 -0.008250 Ang= 1.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676561991 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.74D+01 8.04D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.47D-01 1.61D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.06D-03 1.58D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-05 4.33D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-08 1.15D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.97D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.77D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 110.95 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. Calling FoFJK, ICntrl= 100127 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 0.000090773 0.001270469 -0.000555418 2 6 -0.000948949 0.002007684 0.000322769 3 6 -0.000518124 0.001019551 -0.000587923 4 6 0.000287121 0.001492647 0.000837520 5 1 -0.000054755 -0.000266567 0.000026214 6 1 0.000280520 -0.001141987 -0.000004131 7 1 0.000292853 -0.000883469 -0.000239498 8 1 -0.000063594 -0.000208240 -0.000079858 9 6 -0.001664168 -0.000699994 0.001871888 10 1 0.002428225 0.006229857 0.000427889 11 1 -0.000473734 0.000187420 -0.000006795 12 6 0.000634249 -0.000487217 -0.000830349 13 1 0.000331702 0.001537836 -0.000348452 14 1 -0.000611703 0.000281113 0.000693668 15 6 0.000046305 0.000543966 -0.000422635 16 6 0.001010119 -0.001490170 0.000199644 17 6 0.000148439 0.001724748 0.000464414 18 6 -0.000394966 -0.000060216 0.000143390 19 8 -0.000569544 -0.007962842 -0.001610229 20 1 -0.000009317 -0.000774558 0.000167017 21 1 -0.000090331 -0.001485749 -0.000666515 22 8 0.000083506 0.000241320 0.000079002 23 8 -0.000234628 -0.001075602 0.000118388 ------------------------------------------------------------------- Cartesian Forces: Max 0.007962842 RMS 0.001469001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005802416 RMS 0.000674069 Search for a saddle point. Step number 13 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 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02344 0.00180 0.00328 0.00535 0.00905 Eigenvalues --- 0.01288 0.01323 0.01460 0.01567 0.01666 Eigenvalues --- 0.01908 0.01986 0.02197 0.02397 0.02462 Eigenvalues --- 0.02831 0.03075 0.03571 0.03688 0.03784 Eigenvalues --- 0.04052 0.04272 0.04539 0.04942 0.05234 Eigenvalues --- 0.05375 0.05566 0.05938 0.07023 0.07364 Eigenvalues --- 0.08726 0.09268 0.11046 0.11811 0.11982 Eigenvalues --- 0.12280 0.13599 0.15989 0.17508 0.19702 Eigenvalues --- 0.21917 0.22666 0.24312 0.25443 0.25926 Eigenvalues --- 0.28096 0.29020 0.32170 0.32811 0.33315 Eigenvalues --- 0.34038 0.34478 0.35693 0.35815 0.35846 Eigenvalues --- 0.35909 0.37504 0.37936 0.40303 0.41105 Eigenvalues --- 0.43970 0.90497 0.917751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D84 D2 D82 1 0.58850 0.50679 0.15255 0.14566 -0.13728 D31 D72 D37 D11 D5 1 -0.13428 -0.13327 0.13301 -0.13296 0.12804 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05165 -0.08337 0.00099 -0.02344 2 R2 -0.03336 0.07950 -0.00121 0.00180 3 R3 -0.00042 0.00044 -0.00004 0.00328 4 R4 0.00193 -0.00017 -0.00063 0.00535 5 R5 0.01560 -0.01262 0.00397 0.00905 6 R6 -0.48127 0.58850 0.00072 0.01288 7 R7 0.05134 -0.07263 0.00056 0.01323 8 R8 0.00194 0.00064 -0.00017 0.01460 9 R9 0.01302 -0.00645 0.00039 0.01567 10 R10 -0.49487 0.50679 -0.00090 0.01666 11 R11 -0.00043 0.00017 0.00071 0.01908 12 R12 -0.00097 0.00208 0.00503 0.01986 13 R13 -0.00159 0.00000 -0.00093 0.02197 14 R14 -0.00254 0.00980 -0.00180 0.02397 15 R15 0.16894 0.03221 -0.00216 0.02462 16 R16 0.00085 0.00098 0.00054 0.02831 17 R17 -0.00158 0.00145 -0.00036 0.03075 18 R18 0.01075 -0.01012 0.00094 0.03571 19 R19 0.00086 0.00439 0.00081 0.03688 20 R20 -0.00139 0.00056 0.00044 0.03784 21 R21 0.06241 -0.09820 0.00053 0.04052 22 R22 0.00550 -0.00348 0.00135 0.04272 23 R23 0.02059 0.00420 0.00140 0.04539 24 R24 0.00594 -0.00077 -0.00016 0.04942 25 R25 0.00399 -0.00925 0.00131 0.05234 26 R26 -0.00163 -0.00018 -0.00168 0.05375 27 A1 -0.01343 0.02296 0.00234 0.05566 28 A2 0.00518 -0.00051 0.00198 0.05938 29 A3 0.01736 -0.01818 0.00073 0.07023 30 A4 -0.01350 0.01948 -0.00001 0.07364 31 A5 -0.03252 0.03958 0.00024 0.08726 32 A6 0.04853 -0.06344 0.00015 0.09268 33 A7 -0.01110 0.01540 0.00062 0.11046 34 A8 0.03162 -0.01945 -0.00040 0.11811 35 A9 0.03358 -0.06535 -0.00001 0.11982 36 A10 -0.01030 0.01185 -0.00071 0.12280 37 A11 -0.03135 0.02471 0.00017 0.13599 38 A12 0.04313 -0.04713 0.00000 0.15989 39 A13 -0.00856 0.00725 -0.00037 0.17508 40 A14 0.04945 -0.01504 -0.00030 0.19702 41 A15 0.04010 -0.05315 0.00011 0.21917 42 A16 -0.01673 0.02071 0.00041 0.22666 43 A17 0.01802 -0.01718 0.00026 0.24312 44 A18 0.00742 -0.00068 -0.00024 0.25443 45 A19 -0.00494 0.01363 0.00026 0.25926 46 A20 0.00403 -0.01747 -0.00013 0.28096 47 A21 -0.00961 0.01916 0.00036 0.29020 48 A22 0.00274 -0.00310 0.00017 0.32170 49 A23 0.00560 -0.00051 0.00022 0.32811 50 A24 0.00288 -0.01366 0.00020 0.33315 51 A25 -0.05558 0.04788 -0.00067 0.34038 52 A26 -0.01263 0.01999 -0.00056 0.34478 53 A27 -0.00274 0.00408 -0.00005 0.35693 54 A28 0.00777 -0.01502 -0.00004 0.35815 55 A29 0.00156 0.00469 -0.00011 0.35846 56 A30 0.00313 -0.01303 0.00010 0.35909 57 A31 0.00438 -0.00336 0.00002 0.37504 58 A32 0.00587 -0.00408 -0.00001 0.37936 59 A33 -0.00436 0.00471 0.00005 0.40303 60 A34 -0.00131 -0.00004 -0.00003 0.41105 61 A35 0.07609 -0.06625 0.00009 0.43970 62 A36 0.00567 -0.01918 0.00028 0.90497 63 A37 0.05413 -0.06478 0.00015 0.91775 64 A38 -0.00628 0.01904 0.000001000.00000 65 A39 -0.02591 0.02918 0.000001000.00000 66 A40 -0.04255 0.03607 0.000001000.00000 67 A41 0.03485 -0.00865 0.000001000.00000 68 A42 0.07615 -0.06506 0.000001000.00000 69 A43 0.04808 -0.04715 0.000001000.00000 70 A44 -0.00818 0.01075 0.000001000.00000 71 A45 -0.03961 0.02275 0.000001000.00000 72 A46 -0.01596 0.01524 0.000001000.00000 73 A47 0.00035 -0.00269 0.000001000.00000 74 A48 -0.00382 -0.00297 0.000001000.00000 75 A49 0.00392 0.00637 0.000001000.00000 76 A50 -0.05623 -0.00276 0.000001000.00000 77 A51 -0.05792 0.01602 0.000001000.00000 78 A52 0.01842 -0.01089 0.000001000.00000 79 D1 0.01753 -0.01421 0.000001000.00000 80 D2 -0.10492 0.14566 0.000001000.00000 81 D3 -0.04508 0.04161 0.000001000.00000 82 D4 -0.02765 -0.03183 0.000001000.00000 83 D5 -0.15010 0.12804 0.000001000.00000 84 D6 -0.09026 0.02399 0.000001000.00000 85 D7 0.00142 -0.01291 0.000001000.00000 86 D8 -0.04237 -0.02691 0.000001000.00000 87 D9 0.04474 0.00709 0.000001000.00000 88 D10 0.00095 -0.00691 0.000001000.00000 89 D11 0.08706 -0.13296 0.000001000.00000 90 D12 0.07749 -0.10856 0.000001000.00000 91 D13 0.08553 -0.11870 0.000001000.00000 92 D14 -0.03201 0.02282 0.000001000.00000 93 D15 -0.04159 0.04722 0.000001000.00000 94 D16 -0.03354 0.03707 0.000001000.00000 95 D17 0.01958 -0.03090 0.000001000.00000 96 D18 0.01001 -0.00650 0.000001000.00000 97 D19 0.01806 -0.01665 0.000001000.00000 98 D20 -0.01842 0.01221 0.000001000.00000 99 D21 0.00740 0.00080 0.000001000.00000 100 D22 -0.01155 0.00257 0.000001000.00000 101 D23 -0.02374 0.01248 0.000001000.00000 102 D24 0.00208 0.00107 0.000001000.00000 103 D25 -0.01687 0.00284 0.000001000.00000 104 D26 -0.03128 0.02105 0.000001000.00000 105 D27 -0.00546 0.00965 0.000001000.00000 106 D28 -0.02441 0.01141 0.000001000.00000 107 D29 -0.03061 -0.00333 0.000001000.00000 108 D30 0.01466 0.00850 0.000001000.00000 109 D31 0.11949 -0.13428 0.000001000.00000 110 D32 0.16476 -0.12245 0.000001000.00000 111 D33 0.05046 -0.04641 0.000001000.00000 112 D34 0.09573 -0.03458 0.000001000.00000 113 D35 -0.12305 0.11016 0.000001000.00000 114 D36 -0.12587 0.11598 0.000001000.00000 115 D37 -0.12621 0.13301 0.000001000.00000 116 D38 0.02255 -0.01755 0.000001000.00000 117 D39 0.01974 -0.01172 0.000001000.00000 118 D40 0.01939 0.00531 0.000001000.00000 119 D41 -0.05286 0.02599 0.000001000.00000 120 D42 -0.05567 0.03181 0.000001000.00000 121 D43 -0.05602 0.04885 0.000001000.00000 122 D44 -0.00888 0.00626 0.000001000.00000 123 D45 0.01386 -0.00503 0.000001000.00000 124 D46 0.00809 0.00083 0.000001000.00000 125 D47 -0.00023 0.00431 0.000001000.00000 126 D48 0.02252 -0.00698 0.000001000.00000 127 D49 0.01675 -0.00112 0.000001000.00000 128 D50 0.01110 -0.00467 0.000001000.00000 129 D51 0.03384 -0.01597 0.000001000.00000 130 D52 0.02807 -0.01011 0.000001000.00000 131 D53 -0.06109 0.05210 0.000001000.00000 132 D54 -0.05737 0.03676 0.000001000.00000 133 D55 -0.04909 0.01804 0.000001000.00000 134 D56 0.02270 -0.00067 0.000001000.00000 135 D57 0.03466 -0.02483 0.000001000.00000 136 D58 0.02647 -0.01560 0.000001000.00000 137 D59 0.01329 0.03110 0.000001000.00000 138 D60 0.02525 0.00695 0.000001000.00000 139 D61 0.01706 0.01617 0.000001000.00000 140 D62 0.02192 0.01831 0.000001000.00000 141 D63 0.03389 -0.00584 0.000001000.00000 142 D64 0.02570 0.00338 0.000001000.00000 143 D65 0.07849 -0.03709 0.000001000.00000 144 D66 0.05446 -0.03062 0.000001000.00000 145 D67 0.06429 -0.00821 0.000001000.00000 146 D68 0.03148 0.03219 0.000001000.00000 147 D69 0.16609 -0.11604 0.000001000.00000 148 D70 0.05819 -0.02544 0.000001000.00000 149 D71 0.02538 0.01496 0.000001000.00000 150 D72 0.15999 -0.13327 0.000001000.00000 151 D73 0.03200 -0.06352 0.000001000.00000 152 D74 -0.03836 -0.04978 0.000001000.00000 153 D75 0.03738 -0.04792 0.000001000.00000 154 D76 -0.03299 -0.03418 0.000001000.00000 155 D77 -0.00043 -0.00315 0.000001000.00000 156 D78 -0.09482 0.06824 0.000001000.00000 157 D79 0.07547 -0.06324 0.000001000.00000 158 D80 0.08483 -0.07718 0.000001000.00000 159 D81 -0.00956 -0.00579 0.000001000.00000 160 D82 0.16073 -0.13728 0.000001000.00000 161 D83 -0.05427 0.08116 0.000001000.00000 162 D84 -0.14866 0.15255 0.000001000.00000 163 D85 0.02163 0.02107 0.000001000.00000 164 D86 -0.07929 0.00947 0.000001000.00000 165 D87 -0.06982 0.02430 0.000001000.00000 166 D88 -0.01577 -0.02146 0.000001000.00000 167 D89 -0.00630 -0.00663 0.000001000.00000 168 D90 -0.17906 0.10160 0.000001000.00000 169 D91 -0.16959 0.11643 0.000001000.00000 170 D92 -0.04877 0.04953 0.000001000.00000 171 D93 0.03358 0.04506 0.000001000.00000 172 D94 -0.05681 0.03681 0.000001000.00000 173 D95 0.02553 0.03234 0.000001000.00000 RFO step: Lambda0=4.208694794D-05 Lambda=-3.49902115D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.02243430 RMS(Int)= 0.00521665 Iteration 2 RMS(Cart)= 0.00579364 RMS(Int)= 0.00039438 Iteration 3 RMS(Cart)= 0.00001553 RMS(Int)= 0.00039413 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63544 -0.00012 0.00000 -0.00216 -0.00219 2.63325 R2 2.64784 0.00003 0.00000 0.00262 0.00271 2.65054 R3 2.05529 0.00000 0.00000 0.00008 0.00008 2.05537 R4 2.05570 0.00001 0.00000 -0.00043 -0.00043 2.05527 R5 2.86914 0.00003 0.00000 -0.00254 -0.00290 2.86624 R6 4.17499 0.00259 0.00000 0.04833 0.04855 4.22354 R7 2.62474 -0.00006 0.00000 0.00147 0.00158 2.62632 R8 2.05565 -0.00003 0.00000 -0.00038 -0.00038 2.05528 R9 2.86238 0.00009 0.00000 -0.00146 -0.00080 2.86158 R10 4.44969 0.00189 0.00000 -0.03062 -0.03095 4.41874 R11 2.05531 0.00001 0.00000 0.00009 0.00009 2.05540 R12 2.06713 0.00057 0.00000 -0.00056 -0.00066 2.06647 R13 2.07433 0.00000 0.00000 0.00034 0.00034 2.07467 R14 2.93563 0.00023 0.00000 0.00547 0.00497 2.94060 R15 4.59405 0.00580 0.00000 0.27721 0.27773 4.87178 R16 2.06563 -0.00038 0.00000 0.00058 0.00058 2.06621 R17 2.07425 0.00002 0.00000 0.00022 0.00022 2.07447 R18 2.80400 0.00007 0.00000 -0.00180 -0.00160 2.80240 R19 2.64022 0.00039 0.00000 0.00019 0.00061 2.64083 R20 2.27078 -0.00005 0.00000 0.00048 0.00048 2.27126 R21 2.64659 0.00005 0.00000 -0.00274 -0.00262 2.64396 R22 2.04215 0.00001 0.00000 -0.00012 -0.00012 2.04203 R23 2.77888 0.00005 0.00000 0.00628 0.00591 2.78479 R24 2.03972 0.00003 0.00000 0.00069 0.00069 2.04041 R25 2.65697 0.00017 0.00000 -0.00373 -0.00469 2.65228 R26 2.27213 0.00030 0.00000 -0.00015 -0.00015 2.27197 A1 2.06750 -0.00009 0.00000 -0.00076 -0.00088 2.06662 A2 2.09866 0.00009 0.00000 0.00088 0.00095 2.09961 A3 2.09215 -0.00005 0.00000 -0.00229 -0.00228 2.08987 A4 2.07621 0.00010 0.00000 0.00706 0.00715 2.08335 A5 2.07204 -0.00014 0.00000 -0.00207 -0.00212 2.06992 A6 1.67338 0.00017 0.00000 -0.00124 -0.00130 1.67208 A7 2.02060 -0.00008 0.00000 0.00313 0.00287 2.02347 A8 1.73637 -0.00033 0.00000 -0.01510 -0.01498 1.72139 A9 1.75284 0.00038 0.00000 0.00007 0.00021 1.75305 A10 2.08246 0.00002 0.00000 0.00358 0.00356 2.08602 A11 2.11218 -0.00027 0.00000 -0.00997 -0.01050 2.10168 A12 1.63187 0.00029 0.00000 0.00989 0.01005 1.64191 A13 2.02547 0.00017 0.00000 0.00089 0.00134 2.02681 A14 1.74785 -0.00058 0.00000 -0.01729 -0.01768 1.73017 A15 1.66711 0.00051 0.00000 0.02120 0.02154 1.68865 A16 2.07329 0.00005 0.00000 -0.00097 -0.00098 2.07231 A17 2.09223 -0.00010 0.00000 -0.00241 -0.00246 2.08977 A18 2.09493 -0.00003 0.00000 0.00031 0.00022 2.09516 A19 1.89904 0.00005 0.00000 0.01863 0.01998 1.91902 A20 1.87726 -0.00001 0.00000 -0.00699 -0.00724 1.87002 A21 1.96729 -0.00001 0.00000 -0.00047 -0.00060 1.96669 A22 1.84848 0.00017 0.00000 -0.00696 -0.00665 1.84183 A23 1.94897 0.00002 0.00000 0.00188 0.00025 1.94922 A24 1.91766 -0.00022 0.00000 -0.00674 -0.00652 1.91114 A25 2.03384 0.00045 0.00000 -0.02314 -0.02503 2.00881 A26 1.97054 -0.00016 0.00000 -0.00035 -0.00025 1.97029 A27 1.93028 0.00029 0.00000 0.00574 0.00580 1.93608 A28 1.85902 0.00002 0.00000 -0.00520 -0.00542 1.85360 A29 1.93464 0.00006 0.00000 0.00846 0.00817 1.94281 A30 1.92031 -0.00003 0.00000 -0.00989 -0.00973 1.91058 A31 1.84322 -0.00018 0.00000 0.00049 0.00056 1.84378 A32 1.88180 0.00021 0.00000 0.00357 0.00270 1.88450 A33 2.27417 -0.00005 0.00000 -0.00088 -0.00049 2.27367 A34 2.12654 -0.00015 0.00000 -0.00221 -0.00180 2.12473 A35 1.69465 0.00096 0.00000 0.02239 0.02235 1.71701 A36 1.89969 -0.00010 0.00000 -0.00900 -0.00886 1.89083 A37 1.62337 -0.00018 0.00000 -0.01267 -0.01291 1.61046 A38 1.86031 -0.00011 0.00000 0.00540 0.00503 1.86534 A39 2.07954 -0.00014 0.00000 -0.00382 -0.00334 2.07620 A40 2.20025 -0.00007 0.00000 -0.00021 -0.00027 2.19998 A41 1.83482 -0.00025 0.00000 0.00822 0.00798 1.84279 A42 1.66331 0.00087 0.00000 0.03587 0.03558 1.69889 A43 1.57829 0.00031 0.00000 0.00882 0.00931 1.58760 A44 1.88111 0.00011 0.00000 -0.00282 -0.00298 1.87813 A45 2.22342 -0.00008 0.00000 -0.00802 -0.00827 2.21514 A46 2.10538 -0.00040 0.00000 -0.00991 -0.01095 2.09443 A47 1.87924 0.00012 0.00000 0.00349 0.00350 1.88273 A48 2.28833 -0.00025 0.00000 -0.00474 -0.00485 2.28348 A49 2.11421 0.00015 0.00000 0.00238 0.00225 2.11646 A50 1.93827 -0.00140 0.00000 -0.06240 -0.06204 1.87623 A51 1.15773 0.00050 0.00000 -0.00422 -0.00442 1.15331 A52 1.89265 -0.00025 0.00000 0.00440 0.00406 1.89671 D1 3.02644 -0.00023 0.00000 -0.02360 -0.02352 3.00292 D2 -0.63114 -0.00049 0.00000 -0.00574 -0.00587 -0.63701 D3 1.20675 0.00003 0.00000 -0.00694 -0.00693 1.19982 D4 0.12288 0.00001 0.00000 -0.01306 -0.01303 0.10985 D5 2.74848 -0.00025 0.00000 0.00480 0.00462 2.75310 D6 -1.69681 0.00027 0.00000 0.00360 0.00356 -1.69325 D7 0.00605 -0.00021 0.00000 -0.00676 -0.00702 -0.00096 D8 -2.90819 0.00018 0.00000 0.00835 0.00824 -2.89995 D9 2.91053 -0.00042 0.00000 -0.01682 -0.01699 2.89354 D10 -0.00372 -0.00004 0.00000 -0.00170 -0.00174 -0.00545 D11 0.66329 0.00063 0.00000 -0.00302 -0.00267 0.66062 D12 2.84241 0.00081 0.00000 0.01235 0.01253 2.85494 D13 -1.44618 0.00076 0.00000 0.01293 0.01308 -1.43310 D14 -2.97827 0.00044 0.00000 0.01548 0.01570 -2.96257 D15 -0.79915 0.00062 0.00000 0.03085 0.03090 -0.76825 D16 1.19545 0.00056 0.00000 0.03143 0.03144 1.22689 D17 -1.12890 0.00024 0.00000 -0.00094 -0.00060 -1.12951 D18 1.05021 0.00042 0.00000 0.01442 0.01460 1.06481 D19 3.04481 0.00036 0.00000 0.01501 0.01514 3.05996 D20 -2.93435 -0.00003 0.00000 -0.00794 -0.00737 -2.94172 D21 -1.00974 0.00022 0.00000 0.00478 0.00487 -1.00487 D22 1.25667 0.00002 0.00000 -0.00482 -0.00454 1.25213 D23 1.24207 -0.00011 0.00000 -0.01164 -0.01124 1.23083 D24 -3.11651 0.00014 0.00000 0.00108 0.00100 -3.11551 D25 -0.85010 -0.00006 0.00000 -0.00852 -0.00841 -0.85851 D26 -0.82822 -0.00004 0.00000 -0.01043 -0.00989 -0.83811 D27 1.09638 0.00021 0.00000 0.00230 0.00236 1.09874 D28 -2.92039 0.00001 0.00000 -0.00731 -0.00706 -2.92745 D29 -2.96790 0.00040 0.00000 0.01063 0.01092 -2.95697 D30 -0.05401 0.00001 0.00000 -0.00487 -0.00474 -0.05875 D31 0.56243 0.00063 0.00000 0.02661 0.02674 0.58917 D32 -2.80687 0.00024 0.00000 0.01111 0.01107 -2.79580 D33 -1.15812 -0.00011 0.00000 -0.00292 -0.00299 -1.16111 D34 1.75577 -0.00050 0.00000 -0.01843 -0.01866 1.73711 D35 -2.63952 -0.00044 0.00000 -0.04900 -0.04802 -2.68754 D36 1.64876 -0.00066 0.00000 -0.04658 -0.04642 1.60234 D37 -0.46776 -0.00037 0.00000 -0.03310 -0.03305 -0.50080 D38 0.87877 -0.00019 0.00000 -0.03419 -0.03331 0.84546 D39 -1.11613 -0.00041 0.00000 -0.03177 -0.03171 -1.14785 D40 3.05053 -0.00012 0.00000 -0.01828 -0.01833 3.03220 D41 -0.93871 0.00017 0.00000 -0.02596 -0.02494 -0.96366 D42 -2.93362 -0.00005 0.00000 -0.02354 -0.02335 -2.95696 D43 1.23305 0.00023 0.00000 -0.01005 -0.00997 1.22308 D44 1.02044 0.00015 0.00000 0.00283 0.00313 1.02357 D45 2.94109 0.00049 0.00000 0.01302 0.01361 2.95470 D46 -1.23334 0.00017 0.00000 0.00634 0.00665 -1.22669 D47 3.12558 0.00013 0.00000 0.00588 0.00603 3.13161 D48 -1.23695 0.00047 0.00000 0.01607 0.01650 -1.22045 D49 0.87180 0.00016 0.00000 0.00938 0.00955 0.88135 D50 -1.10260 0.00032 0.00000 0.00865 0.00904 -1.09356 D51 0.81805 0.00066 0.00000 0.01884 0.01952 0.83757 D52 2.92681 0.00034 0.00000 0.01215 0.01256 2.93936 D53 1.43987 -0.00145 0.00000 -0.06089 -0.06071 1.37916 D54 -2.82972 -0.00134 0.00000 -0.06367 -0.06305 -2.89277 D55 -0.74267 -0.00149 0.00000 -0.07509 -0.07486 -0.81753 D56 -0.12286 -0.00017 0.00000 0.02099 0.02086 -0.10200 D57 -2.29960 -0.00048 0.00000 0.00708 0.00691 -2.29269 D58 1.95135 -0.00028 0.00000 0.00743 0.00731 1.95866 D59 2.02123 -0.00009 0.00000 0.04655 0.04699 2.06823 D60 -0.15551 -0.00040 0.00000 0.03264 0.03304 -0.12246 D61 -2.18774 -0.00020 0.00000 0.03299 0.03344 -2.15430 D62 -2.21624 -0.00001 0.00000 0.03482 0.03485 -2.18138 D63 1.89021 -0.00031 0.00000 0.02091 0.02090 1.91111 D64 -0.14203 -0.00011 0.00000 0.02126 0.02130 -0.12072 D65 0.12940 0.00161 0.00000 0.08932 0.08853 0.21793 D66 -1.64414 0.00123 0.00000 0.06263 0.06187 -1.58228 D67 1.78479 0.00049 0.00000 0.04915 0.04958 1.83436 D68 -0.17225 0.00027 0.00000 0.04910 0.04929 -0.12296 D69 -2.79717 0.00081 0.00000 0.04662 0.04678 -2.75039 D70 -1.31696 0.00010 0.00000 0.03495 0.03539 -1.28158 D71 3.00919 -0.00012 0.00000 0.03491 0.03510 3.04428 D72 0.38426 0.00041 0.00000 0.03243 0.03259 0.41686 D73 -1.00433 -0.00047 0.00000 -0.03976 -0.03876 -1.04308 D74 0.23540 -0.00030 0.00000 -0.05683 -0.05695 0.17845 D75 2.10150 -0.00012 0.00000 -0.02699 -0.02600 2.07550 D76 -2.94196 0.00005 0.00000 -0.04407 -0.04420 -2.98616 D77 -0.00751 -0.00026 0.00000 -0.00468 -0.00490 -0.01241 D78 -1.76661 -0.00116 0.00000 -0.04639 -0.04628 -1.81288 D79 1.78141 -0.00008 0.00000 0.01044 0.01047 1.79187 D80 1.80346 0.00074 0.00000 0.01933 0.01892 1.82238 D81 0.04436 -0.00016 0.00000 -0.02239 -0.02246 0.02190 D82 -2.69081 0.00091 0.00000 0.03444 0.03428 -2.65653 D83 -1.90112 0.00013 0.00000 0.02083 0.02065 -1.88046 D84 2.62297 -0.00077 0.00000 -0.02089 -0.02073 2.60224 D85 -0.11220 0.00031 0.00000 0.03595 0.03602 -0.07618 D86 -1.78358 -0.00007 0.00000 -0.03268 -0.03248 -1.81606 D87 1.30011 0.00037 0.00000 -0.00934 -0.00926 1.29085 D88 0.09714 0.00000 0.00000 -0.01132 -0.01131 0.08582 D89 -3.10236 0.00044 0.00000 0.01203 0.01190 -3.09045 D90 2.86509 -0.00091 0.00000 -0.06319 -0.06283 2.80225 D91 -0.33441 -0.00046 0.00000 -0.03985 -0.03961 -0.37402 D92 1.63373 -0.00113 0.00000 -0.02929 -0.02914 1.60460 D93 -0.20769 0.00022 0.00000 0.04281 0.04286 -0.16483 D94 -1.45690 -0.00151 0.00000 -0.04955 -0.04940 -1.50630 D95 2.98486 -0.00015 0.00000 0.02255 0.02260 3.00746 Item Value Threshold Converged? Maximum Force 0.005802 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.196156 0.001800 NO RMS Displacement 0.026598 0.001200 NO Predicted change in Energy=-2.003520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606986 4.164989 -0.860549 2 6 0 -0.435215 3.856547 -1.548684 3 6 0 -0.462089 3.588665 1.171732 4 6 0 -1.617170 4.027019 0.535218 5 1 0 -2.545528 4.278416 -1.398386 6 1 0 -0.445975 3.831751 -2.635952 7 1 0 -0.501591 3.311625 2.222718 8 1 0 -2.563273 4.039422 1.071656 9 6 0 0.901280 3.968068 0.632902 10 1 0 1.640552 3.217625 0.926366 11 1 0 1.203994 4.893163 1.140721 12 6 0 0.895488 4.198298 -0.906061 13 1 0 1.713574 3.659353 -1.391631 14 1 0 1.074069 5.260547 -1.117759 15 6 0 0.847710 1.305211 -1.619207 16 6 0 -0.518602 1.656779 -1.162284 17 6 0 -0.548834 1.453820 0.221712 18 6 0 0.793324 1.008543 0.636412 19 8 0 1.631528 1.062259 -0.488050 20 1 0 -1.347815 1.525183 -1.842560 21 1 0 -1.410532 1.201996 0.821624 22 8 0 1.303037 1.240784 -2.729653 23 8 0 1.213514 0.675620 1.712549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393454 0.000000 3 C 2.402729 2.733705 0.000000 4 C 1.402607 2.401817 1.389790 0.000000 5 H 1.087656 2.157310 3.379642 2.159601 0.000000 6 H 2.147336 1.087604 3.815469 3.386171 2.477742 7 H 3.384770 3.811144 1.087605 2.145684 4.269047 8 H 2.159553 3.380570 2.151319 1.087672 2.481641 9 C 2.925846 2.560854 1.514285 2.521033 4.012846 10 H 3.825843 3.292857 2.149180 3.379478 4.904388 11 H 3.526603 3.315792 2.116249 3.012607 4.569890 12 C 2.503110 1.516749 2.555756 2.901736 3.476981 13 H 3.400565 2.163526 3.362936 3.865461 4.303863 14 H 2.907655 2.105908 3.224397 3.390677 3.760959 15 C 3.844402 2.856604 3.836544 4.257396 4.516943 16 C 2.750771 2.235003 3.030347 3.115510 3.322221 17 C 3.105063 2.986688 2.338295 2.803744 3.819666 18 C 4.238577 3.794084 2.918845 3.864184 5.097097 19 O 4.500408 3.633789 3.677069 4.515631 5.349783 20 H 2.828444 2.520806 3.758780 3.462018 3.035144 21 H 3.412863 3.690020 2.591970 2.847013 3.959926 22 O 4.529102 3.355357 4.883546 5.191349 5.080446 23 O 5.172210 4.844816 3.403815 4.542109 6.065349 6 7 8 9 10 6 H 0.000000 7 H 4.886748 0.000000 8 H 4.274627 2.470863 0.000000 9 C 3.538232 2.219568 3.492953 0.000000 10 H 4.173830 2.505622 4.285861 1.093531 0.000000 11 H 4.255849 2.565347 3.863410 1.097869 1.744694 12 C 2.219550 3.539390 3.987434 1.556100 2.207856 13 H 2.498341 4.253398 4.950117 2.203148 2.360841 14 H 2.580096 4.176098 4.417571 2.182927 2.944976 15 C 3.015095 4.539460 5.133367 3.487933 3.281139 16 C 2.628208 3.767897 3.853330 3.252817 3.385358 17 C 3.719057 2.730878 3.386105 2.931442 2.898441 18 C 4.496080 3.081778 4.543391 2.961495 2.383676 19 O 4.074260 4.118023 5.375178 3.198988 2.578034 20 H 2.600586 4.520394 4.036260 4.141743 4.411537 21 H 4.449811 2.690683 3.072835 3.609882 3.658258 22 O 3.127448 5.663131 6.101695 4.348134 4.169928 23 O 5.623569 3.185966 5.098042 3.478986 2.694854 11 12 13 14 15 11 H 0.000000 12 C 2.183422 0.000000 13 H 2.862651 1.093391 0.000000 14 H 2.291852 1.097761 1.745793 0.000000 15 C 4.540654 2.980069 2.518630 3.993416 0.000000 16 C 4.329590 2.919695 3.007576 3.940269 1.482966 17 C 3.968131 3.300014 3.547639 4.349616 2.315470 18 C 3.938686 3.544600 3.462169 4.608195 2.275694 19 O 4.184676 3.248266 2.751017 4.281696 1.397466 20 H 5.172523 3.613168 3.759006 4.510410 2.217793 21 H 4.534566 4.156976 4.549412 5.138705 3.326855 22 O 5.322544 3.498352 2.794337 4.336948 1.201901 23 O 4.256143 4.400854 4.334589 5.389958 3.410395 16 17 18 19 20 16 C 0.000000 17 C 1.399126 0.000000 18 C 2.318764 1.473647 0.000000 19 O 2.330474 2.326169 1.403526 0.000000 20 H 1.080596 2.214652 3.316127 3.305372 0.000000 21 H 2.222219 1.079738 2.220070 3.314952 2.684448 22 O 2.438866 3.490755 3.412351 2.272568 2.809775 23 O 3.496794 2.435993 1.202277 2.273073 4.463291 21 22 23 21 H 0.000000 22 O 4.469512 0.000000 23 O 2.820716 4.478905 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 -2.322298 0.701052 -0.689151 2 6 0 -1.368944 1.363307 0.081726 3 6 0 -1.424268 -1.369307 0.135631 4 6 0 -2.348310 -0.700984 -0.658729 5 1 0 -2.867448 1.234113 -1.464813 6 1 0 -1.247725 2.438571 -0.027808 7 1 0 -1.315640 -2.447235 0.039955 8 1 0 -2.917668 -1.246369 -1.408005 9 6 0 -0.959956 -0.765860 1.444572 10 1 0 0.036770 -1.139551 1.694975 11 1 0 -1.623547 -1.148800 2.230905 12 6 0 -1.005911 0.789547 1.438020 13 1 0 -0.068339 1.216408 1.804424 14 1 0 -1.780762 1.135615 2.134385 15 6 0 1.465215 1.133246 -0.191771 16 6 0 0.394100 0.702713 -1.122653 17 6 0 0.413023 -0.696113 -1.144524 18 6 0 1.464699 -1.142343 -0.213669 19 8 0 1.978242 -0.007046 0.432288 20 1 0 0.126951 1.348040 -1.947197 21 1 0 0.104324 -1.336293 -1.957364 22 8 0 1.871498 2.233825 0.069428 23 8 0 1.863883 -2.245036 0.051262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1970793 0.8721216 0.6699031 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.0840081879 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.004444 0.006289 -0.008461 Ang= 1.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678634267 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.75D+01 8.68D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.52D-01 1.64D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.55D-03 1.75D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-05 4.46D-04. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-08 1.15D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.62D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.47D-15 9.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 111.34 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. Calling FoFJK, ICntrl= 100127 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 -0.000024705 0.000201068 0.000011249 2 6 -0.000326029 0.000955012 -0.000178669 3 6 0.000059565 -0.000088644 -0.000220263 4 6 0.000010359 0.000407435 0.000213611 5 1 -0.000008880 -0.000051231 0.000004077 6 1 0.000059902 -0.000407531 0.000000403 7 1 0.000149940 -0.000270971 -0.000082688 8 1 -0.000019430 -0.000066177 -0.000031678 9 6 -0.000642726 -0.000273575 0.000658984 10 1 0.000915828 0.002579355 0.000376400 11 1 -0.000334695 0.000118927 -0.000031175 12 6 0.000262070 -0.000021241 -0.000248564 13 1 -0.000021513 0.000338212 -0.000120234 14 1 -0.000014204 0.000054123 0.000184516 15 6 -0.000031935 0.000099663 -0.000174605 16 6 0.000374538 -0.000620631 -0.000037424 17 6 0.000001663 0.001031746 0.000256072 18 6 -0.000227915 -0.000143838 0.000205228 19 8 -0.000086054 -0.003337472 -0.000890541 20 1 -0.000050510 -0.000127615 0.000084789 21 1 -0.000077346 -0.000463200 -0.000254487 22 8 0.000096787 0.000327512 0.000138759 23 8 -0.000064710 -0.000240928 0.000136241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003337472 RMS 0.000600779 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002373413 RMS 0.000252721 Search for a saddle point. Step number 14 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 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02380 0.00155 0.00233 0.00491 0.00812 Eigenvalues --- 0.01211 0.01300 0.01464 0.01561 0.01646 Eigenvalues --- 0.01701 0.01912 0.02185 0.02343 0.02469 Eigenvalues --- 0.02806 0.03025 0.03513 0.03685 0.03729 Eigenvalues --- 0.03964 0.04222 0.04456 0.04916 0.05125 Eigenvalues --- 0.05292 0.05528 0.05766 0.06832 0.07357 Eigenvalues --- 0.08701 0.09242 0.11047 0.11791 0.11939 Eigenvalues --- 0.12310 0.13646 0.16068 0.17526 0.20041 Eigenvalues --- 0.21935 0.22580 0.24277 0.25480 0.26106 Eigenvalues --- 0.28229 0.29091 0.32285 0.32763 0.33296 Eigenvalues --- 0.33990 0.34416 0.35680 0.35820 0.35885 Eigenvalues --- 0.35937 0.37514 0.37818 0.40372 0.41093 Eigenvalues --- 0.43928 0.90538 0.917051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D84 D2 D82 1 0.58422 0.52207 0.15071 0.14073 -0.13771 D31 D37 D72 D11 D5 1 -0.13252 0.13240 -0.12983 -0.12702 0.12621 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05437 -0.08185 0.00027 -0.02380 2 R2 -0.03494 0.08018 0.00072 0.00155 3 R3 -0.00046 0.00041 -0.00050 0.00233 4 R4 0.00211 0.00000 -0.00055 0.00491 5 R5 0.01654 -0.01147 0.00194 0.00812 6 R6 -0.49302 0.58422 0.00040 0.01211 7 R7 0.05353 -0.07418 0.00036 0.01300 8 R8 0.00212 0.00064 -0.00012 0.01464 9 R9 0.01507 -0.00695 -0.00006 0.01561 10 R10 -0.49774 0.52207 0.00122 0.01646 11 R11 -0.00047 0.00023 0.00144 0.01701 12 R12 -0.00074 0.00212 -0.00028 0.01912 13 R13 -0.00173 0.00002 0.00017 0.02185 14 R14 -0.00319 0.00978 -0.00036 0.02343 15 R15 0.13493 0.04494 -0.00039 0.02469 16 R16 0.00082 0.00102 0.00014 0.02806 17 R17 -0.00169 0.00113 -0.00008 0.03025 18 R18 0.01221 -0.00807 -0.00030 0.03513 19 R19 0.00079 0.00345 0.00011 0.03685 20 R20 -0.00158 0.00033 0.00014 0.03729 21 R21 0.06554 -0.09721 0.00024 0.03964 22 R22 0.00581 -0.00323 0.00047 0.04222 23 R23 0.02045 0.00183 0.00030 0.04456 24 R24 0.00612 -0.00121 0.00004 0.04916 25 R25 0.00337 -0.00777 -0.00050 0.05125 26 R26 -0.00172 -0.00003 -0.00041 0.05292 27 A1 -0.01394 0.02241 0.00034 0.05528 28 A2 0.00569 -0.00051 0.00044 0.05766 29 A3 0.01893 -0.01811 -0.00030 0.06832 30 A4 -0.01419 0.01761 -0.00004 0.07357 31 A5 -0.03395 0.03841 0.00004 0.08701 32 A6 0.05027 -0.06017 -0.00008 0.09242 33 A7 -0.01078 0.01362 -0.00026 0.11047 34 A8 0.03617 -0.02091 0.00006 0.11791 35 A9 0.03503 -0.06255 -0.00004 0.11939 36 A10 -0.01151 0.01184 -0.00023 0.12310 37 A11 -0.03334 0.02758 0.00007 0.13646 38 A12 0.04398 -0.04725 -0.00003 0.16068 39 A13 -0.00885 0.00811 -0.00020 0.17526 40 A14 0.05329 -0.01934 -0.00021 0.20041 41 A15 0.03923 -0.05386 0.00022 0.21935 42 A16 -0.01723 0.02086 -0.00009 0.22580 43 A17 0.01969 -0.01723 -0.00014 0.24277 44 A18 0.00808 -0.00105 -0.00007 0.25480 45 A19 -0.00638 0.01237 0.00005 0.26106 46 A20 0.00540 -0.01749 -0.00010 0.28229 47 A21 -0.01033 0.01934 0.00002 0.29091 48 A22 0.00430 -0.00217 0.00009 0.32285 49 A23 0.00364 -0.00097 0.00010 0.32763 50 A24 0.00455 -0.01358 0.00007 0.33296 51 A25 -0.05584 0.05278 -0.00037 0.33990 52 A26 -0.01309 0.01951 -0.00017 0.34416 53 A27 -0.00362 0.00329 -0.00001 0.35680 54 A28 0.00889 -0.01351 -0.00007 0.35820 55 A29 0.00001 0.00378 0.00004 0.35885 56 A30 0.00525 -0.01262 0.00004 0.35937 57 A31 0.00440 -0.00328 0.00001 0.37514 58 A32 0.00523 -0.00517 0.00001 0.37818 59 A33 -0.00426 0.00440 0.00001 0.40372 60 A34 -0.00088 0.00108 -0.00002 0.41093 61 A35 0.07432 -0.05995 0.00012 0.43928 62 A36 0.00727 -0.01729 0.00021 0.90538 63 A37 0.05894 -0.06668 0.00004 0.91705 64 A38 -0.00758 0.01689 0.000001000.00000 65 A39 -0.02628 0.02957 0.000001000.00000 66 A40 -0.04364 0.03442 0.000001000.00000 67 A41 0.03308 -0.01157 0.000001000.00000 68 A42 0.07188 -0.06225 0.000001000.00000 69 A43 0.05155 -0.05094 0.000001000.00000 70 A44 -0.00960 0.01228 0.000001000.00000 71 A45 -0.04218 0.02575 0.000001000.00000 72 A46 -0.01983 0.01942 0.000001000.00000 73 A47 0.00146 -0.00407 0.000001000.00000 74 A48 -0.00406 -0.00151 0.000001000.00000 75 A49 0.00276 0.00596 0.000001000.00000 76 A50 -0.04669 -0.00468 0.000001000.00000 77 A51 -0.05680 0.01779 0.000001000.00000 78 A52 0.01674 -0.01153 0.000001000.00000 79 D1 0.02412 -0.01474 0.000001000.00000 80 D2 -0.10722 0.14073 0.000001000.00000 81 D3 -0.04516 0.04182 0.000001000.00000 82 D4 -0.02662 -0.02926 0.000001000.00000 83 D5 -0.15796 0.12621 0.000001000.00000 84 D6 -0.09591 0.02730 0.000001000.00000 85 D7 0.00220 -0.01119 0.000001000.00000 86 D8 -0.04723 -0.02297 0.000001000.00000 87 D9 0.05075 0.00578 0.000001000.00000 88 D10 0.00132 -0.00601 0.000001000.00000 89 D11 0.09025 -0.12702 0.000001000.00000 90 D12 0.07725 -0.10425 0.000001000.00000 91 D13 0.08555 -0.11393 0.000001000.00000 92 D14 -0.03733 0.02402 0.000001000.00000 93 D15 -0.05034 0.04679 0.000001000.00000 94 D16 -0.04204 0.03711 0.000001000.00000 95 D17 0.02044 -0.03040 0.000001000.00000 96 D18 0.00744 -0.00763 0.000001000.00000 97 D19 0.01574 -0.01731 0.000001000.00000 98 D20 -0.01750 0.01355 0.000001000.00000 99 D21 0.00687 0.00240 0.000001000.00000 100 D22 -0.01169 0.00401 0.000001000.00000 101 D23 -0.02237 0.01406 0.000001000.00000 102 D24 0.00201 0.00290 0.000001000.00000 103 D25 -0.01656 0.00452 0.000001000.00000 104 D26 -0.03116 0.02291 0.000001000.00000 105 D27 -0.00678 0.01176 0.000001000.00000 106 D28 -0.02535 0.01337 0.000001000.00000 107 D29 -0.03468 0.00293 0.000001000.00000 108 D30 0.01654 0.01246 0.000001000.00000 109 D31 0.11831 -0.13252 0.000001000.00000 110 D32 0.16953 -0.12299 0.000001000.00000 111 D33 0.05143 -0.04546 0.000001000.00000 112 D34 0.10266 -0.03593 0.000001000.00000 113 D35 -0.11635 0.10984 0.000001000.00000 114 D36 -0.12111 0.11558 0.000001000.00000 115 D37 -0.12412 0.13240 0.000001000.00000 116 D38 0.03201 -0.02184 0.000001000.00000 117 D39 0.02725 -0.01610 0.000001000.00000 118 D40 0.02424 0.00072 0.000001000.00000 119 D41 -0.04751 0.02698 0.000001000.00000 120 D42 -0.05228 0.03272 0.000001000.00000 121 D43 -0.05528 0.04955 0.000001000.00000 122 D44 -0.00968 0.00781 0.000001000.00000 123 D45 0.01302 -0.00348 0.000001000.00000 124 D46 0.00799 0.00215 0.000001000.00000 125 D47 -0.00190 0.00569 0.000001000.00000 126 D48 0.02080 -0.00561 0.000001000.00000 127 D49 0.01576 0.00002 0.000001000.00000 128 D50 0.01020 -0.00333 0.000001000.00000 129 D51 0.03290 -0.01462 0.000001000.00000 130 D52 0.02786 -0.00899 0.000001000.00000 131 D53 -0.05431 0.04893 0.000001000.00000 132 D54 -0.04876 0.03329 0.000001000.00000 133 D55 -0.03872 0.01512 0.000001000.00000 134 D56 0.02011 -0.00436 0.000001000.00000 135 D57 0.03517 -0.02701 0.000001000.00000 136 D58 0.02657 -0.01750 0.000001000.00000 137 D59 0.00656 0.02615 0.000001000.00000 138 D60 0.02161 0.00350 0.000001000.00000 139 D61 0.01301 0.01300 0.000001000.00000 140 D62 0.01684 0.01447 0.000001000.00000 141 D63 0.03189 -0.00817 0.000001000.00000 142 D64 0.02329 0.00133 0.000001000.00000 143 D65 0.06557 -0.03218 0.000001000.00000 144 D66 0.04157 -0.02502 0.000001000.00000 145 D67 0.05817 -0.00978 0.000001000.00000 146 D68 0.02365 0.02739 0.000001000.00000 147 D69 0.16387 -0.11547 0.000001000.00000 148 D70 0.05434 -0.02414 0.000001000.00000 149 D71 0.01981 0.01304 0.000001000.00000 150 D72 0.16003 -0.12983 0.000001000.00000 151 D73 0.03826 -0.05975 0.000001000.00000 152 D74 -0.03077 -0.04419 0.000001000.00000 153 D75 0.04163 -0.04680 0.000001000.00000 154 D76 -0.02740 -0.03124 0.000001000.00000 155 D77 0.00030 -0.00456 0.000001000.00000 156 D78 -0.08892 0.06460 0.000001000.00000 157 D79 0.07721 -0.07027 0.000001000.00000 158 D80 0.08386 -0.07200 0.000001000.00000 159 D81 -0.00536 -0.00284 0.000001000.00000 160 D82 0.16077 -0.13771 0.000001000.00000 161 D83 -0.06138 0.08154 0.000001000.00000 162 D84 -0.15060 0.15071 0.000001000.00000 163 D85 0.01553 0.01584 0.000001000.00000 164 D86 -0.07548 0.01112 0.000001000.00000 165 D87 -0.06987 0.02418 0.000001000.00000 166 D88 -0.01488 -0.02198 0.000001000.00000 167 D89 -0.00927 -0.00893 0.000001000.00000 168 D90 -0.17467 0.10398 0.000001000.00000 169 D91 -0.16906 0.11703 0.000001000.00000 170 D92 -0.04530 0.04562 0.000001000.00000 171 D93 0.02809 0.04190 0.000001000.00000 172 D94 -0.05011 0.03422 0.000001000.00000 173 D95 0.02329 0.03050 0.000001000.00000 RFO step: Lambda0=3.039665906D-06 Lambda=-1.00462553D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02023021 RMS(Int)= 0.00333097 Iteration 2 RMS(Cart)= 0.00370022 RMS(Int)= 0.00029345 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00029340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63325 0.00001 0.00000 -0.00284 -0.00284 2.63040 R2 2.65054 -0.00005 0.00000 0.00132 0.00141 2.65195 R3 2.05537 0.00000 0.00000 0.00008 0.00008 2.05546 R4 2.05527 0.00001 0.00000 -0.00029 -0.00029 2.05499 R5 2.86624 0.00007 0.00000 -0.00294 -0.00307 2.86317 R6 4.22354 0.00080 0.00000 0.06898 0.06917 4.29271 R7 2.62632 0.00004 0.00000 0.00193 0.00202 2.62834 R8 2.05528 -0.00002 0.00000 -0.00022 -0.00022 2.05505 R9 2.86158 -0.00003 0.00000 -0.00014 0.00032 2.86190 R10 4.41874 0.00035 0.00000 -0.05912 -0.05951 4.35922 R11 2.05540 0.00000 0.00000 0.00004 0.00004 2.05544 R12 2.06647 0.00020 0.00000 -0.00010 0.00009 2.06657 R13 2.07467 -0.00001 0.00000 0.00011 0.00011 2.07478 R14 2.94060 0.00017 0.00000 0.00398 0.00366 2.94426 R15 4.87178 0.00237 0.00000 0.24837 0.24878 5.12056 R16 2.06621 -0.00013 0.00000 0.00021 0.00021 2.06642 R17 2.07447 0.00002 0.00000 0.00024 0.00024 2.07471 R18 2.80240 0.00008 0.00000 -0.00395 -0.00387 2.79853 R19 2.64083 0.00019 0.00000 0.00296 0.00320 2.64403 R20 2.27126 -0.00011 0.00000 0.00036 0.00036 2.27162 R21 2.64396 0.00012 0.00000 -0.00219 -0.00214 2.64182 R22 2.04203 0.00000 0.00000 -0.00062 -0.00062 2.04141 R23 2.78479 0.00010 0.00000 0.00736 0.00692 2.79171 R24 2.04041 0.00003 0.00000 0.00048 0.00048 2.04089 R25 2.65228 0.00023 0.00000 -0.00427 -0.00498 2.64730 R26 2.27197 0.00017 0.00000 -0.00017 -0.00017 2.27180 A1 2.06662 -0.00002 0.00000 0.00156 0.00149 2.06811 A2 2.09961 0.00003 0.00000 -0.00083 -0.00077 2.09885 A3 2.08987 -0.00002 0.00000 -0.00146 -0.00144 2.08843 A4 2.08335 0.00006 0.00000 0.00451 0.00449 2.08785 A5 2.06992 -0.00004 0.00000 0.00636 0.00609 2.07601 A6 1.67208 -0.00007 0.00000 -0.01055 -0.01059 1.66149 A7 2.02347 -0.00002 0.00000 0.00288 0.00264 2.02611 A8 1.72139 -0.00009 0.00000 -0.00575 -0.00564 1.71575 A9 1.75305 0.00015 0.00000 -0.01209 -0.01190 1.74115 A10 2.08602 0.00001 0.00000 0.00202 0.00197 2.08799 A11 2.10168 -0.00011 0.00000 -0.01095 -0.01150 2.09018 A12 1.64191 -0.00001 0.00000 0.00769 0.00778 1.64969 A13 2.02681 0.00007 0.00000 -0.00057 -0.00032 2.02649 A14 1.73017 -0.00019 0.00000 -0.01112 -0.01139 1.71878 A15 1.68865 0.00028 0.00000 0.02732 0.02768 1.71633 A16 2.07231 0.00006 0.00000 -0.00164 -0.00164 2.07067 A17 2.08977 -0.00005 0.00000 -0.00125 -0.00126 2.08851 A18 2.09516 -0.00003 0.00000 0.00108 0.00103 2.09619 A19 1.91902 -0.00003 0.00000 0.01081 0.01215 1.93117 A20 1.87002 0.00000 0.00000 -0.00796 -0.00816 1.86186 A21 1.96669 0.00003 0.00000 0.00217 0.00173 1.96841 A22 1.84183 0.00007 0.00000 -0.00287 -0.00281 1.83902 A23 1.94922 0.00003 0.00000 0.00096 -0.00021 1.94902 A24 1.91114 -0.00010 0.00000 -0.00399 -0.00361 1.90753 A25 2.00881 0.00005 0.00000 -0.04033 -0.04109 1.96772 A26 1.97029 -0.00008 0.00000 -0.00029 -0.00045 1.96983 A27 1.93608 0.00006 0.00000 -0.00046 -0.00025 1.93583 A28 1.85360 0.00004 0.00000 0.00108 0.00097 1.85456 A29 1.94281 0.00005 0.00000 0.00518 0.00500 1.94781 A30 1.91058 0.00000 0.00000 -0.00414 -0.00386 1.90672 A31 1.84378 -0.00006 0.00000 -0.00181 -0.00183 1.84195 A32 1.88450 0.00013 0.00000 0.00185 0.00124 1.88574 A33 2.27367 0.00000 0.00000 0.00141 0.00171 2.27538 A34 2.12473 -0.00012 0.00000 -0.00317 -0.00286 2.12187 A35 1.71701 0.00034 0.00000 0.01474 0.01480 1.73180 A36 1.89083 -0.00002 0.00000 -0.01416 -0.01414 1.87669 A37 1.61046 -0.00016 0.00000 -0.01769 -0.01778 1.59268 A38 1.86534 -0.00006 0.00000 0.00505 0.00481 1.87014 A39 2.07620 0.00000 0.00000 0.00253 0.00281 2.07902 A40 2.19998 0.00000 0.00000 0.00371 0.00344 2.20342 A41 1.84279 -0.00007 0.00000 0.01442 0.01429 1.85708 A42 1.69889 0.00030 0.00000 0.02456 0.02423 1.72313 A43 1.58760 0.00008 0.00000 0.00267 0.00300 1.59060 A44 1.87813 0.00006 0.00000 -0.00331 -0.00346 1.87467 A45 2.21514 -0.00002 0.00000 -0.00645 -0.00660 2.20854 A46 2.09443 -0.00018 0.00000 -0.00880 -0.00935 2.08507 A47 1.88273 0.00003 0.00000 0.00235 0.00245 1.88519 A48 2.28348 -0.00010 0.00000 -0.00477 -0.00485 2.27863 A49 2.11646 0.00008 0.00000 0.00274 0.00266 2.11912 A50 1.87623 -0.00056 0.00000 -0.04119 -0.04117 1.83506 A51 1.15331 0.00011 0.00000 -0.00953 -0.00958 1.14373 A52 1.89671 -0.00012 0.00000 0.00251 0.00225 1.89897 D1 3.00292 -0.00011 0.00000 -0.02318 -0.02308 2.97985 D2 -0.63701 -0.00010 0.00000 0.00757 0.00756 -0.62945 D3 1.19982 0.00002 0.00000 -0.01116 -0.01112 1.18870 D4 0.10985 -0.00006 0.00000 -0.01971 -0.01969 0.09016 D5 2.75310 -0.00005 0.00000 0.01105 0.01095 2.76405 D6 -1.69325 0.00008 0.00000 -0.00769 -0.00773 -1.70098 D7 -0.00096 -0.00007 0.00000 -0.00359 -0.00379 -0.00475 D8 -2.89995 0.00002 0.00000 0.00459 0.00448 -2.89547 D9 2.89354 -0.00012 0.00000 -0.00696 -0.00706 2.88647 D10 -0.00545 -0.00002 0.00000 0.00123 0.00120 -0.00425 D11 0.66062 0.00012 0.00000 -0.03441 -0.03411 0.62651 D12 2.85494 0.00016 0.00000 -0.02810 -0.02798 2.82696 D13 -1.43310 0.00014 0.00000 -0.02987 -0.02973 -1.46283 D14 -2.96257 0.00015 0.00000 -0.00428 -0.00406 -2.96663 D15 -0.76825 0.00019 0.00000 0.00204 0.00207 -0.76618 D16 1.22689 0.00017 0.00000 0.00027 0.00032 1.22721 D17 -1.12951 0.00012 0.00000 -0.01669 -0.01631 -1.14581 D18 1.06481 0.00017 0.00000 -0.01038 -0.01018 1.05463 D19 3.05996 0.00014 0.00000 -0.01215 -0.01193 3.04802 D20 -2.94172 0.00002 0.00000 -0.00572 -0.00533 -2.94705 D21 -1.00487 0.00008 0.00000 0.00183 0.00181 -1.00306 D22 1.25213 0.00001 0.00000 -0.00681 -0.00655 1.24557 D23 1.23083 0.00000 0.00000 -0.00667 -0.00638 1.22445 D24 -3.11551 0.00006 0.00000 0.00088 0.00077 -3.11474 D25 -0.85851 -0.00002 0.00000 -0.00776 -0.00760 -0.86611 D26 -0.83811 0.00000 0.00000 -0.00472 -0.00439 -0.84249 D27 1.09874 0.00006 0.00000 0.00283 0.00276 1.10150 D28 -2.92745 -0.00002 0.00000 -0.00581 -0.00561 -2.93305 D29 -2.95697 0.00010 0.00000 -0.00462 -0.00443 -2.96140 D30 -0.05875 0.00000 0.00000 -0.01316 -0.01306 -0.07181 D31 0.58917 0.00019 0.00000 0.02220 0.02225 0.61142 D32 -2.79580 0.00009 0.00000 0.01366 0.01362 -2.78217 D33 -1.16111 -0.00012 0.00000 -0.01259 -0.01268 -1.17379 D34 1.73711 -0.00022 0.00000 -0.02113 -0.02131 1.71580 D35 -2.68754 -0.00017 0.00000 -0.05849 -0.05777 -2.74531 D36 1.60234 -0.00024 0.00000 -0.05626 -0.05611 1.54623 D37 -0.50080 -0.00012 0.00000 -0.04732 -0.04727 -0.54807 D38 0.84546 -0.00007 0.00000 -0.03323 -0.03262 0.81284 D39 -1.14785 -0.00014 0.00000 -0.03100 -0.03096 -1.17881 D40 3.03220 -0.00003 0.00000 -0.02206 -0.02212 3.01008 D41 -0.96366 -0.00003 0.00000 -0.03500 -0.03438 -0.99804 D42 -2.95696 -0.00010 0.00000 -0.03277 -0.03272 -2.98969 D43 1.22308 0.00002 0.00000 -0.02383 -0.02388 1.19920 D44 1.02357 0.00010 0.00000 0.00281 0.00304 1.02661 D45 2.95470 0.00024 0.00000 0.01129 0.01179 2.96649 D46 -1.22669 0.00010 0.00000 0.00514 0.00533 -1.22137 D47 3.13161 0.00007 0.00000 0.00467 0.00477 3.13637 D48 -1.22045 0.00022 0.00000 0.01315 0.01352 -1.20693 D49 0.88135 0.00008 0.00000 0.00700 0.00705 0.88840 D50 -1.09356 0.00017 0.00000 0.00833 0.00860 -1.08496 D51 0.83757 0.00031 0.00000 0.01681 0.01735 0.85492 D52 2.93936 0.00017 0.00000 0.01066 0.01088 2.95025 D53 1.37916 -0.00052 0.00000 -0.04652 -0.04618 1.33298 D54 -2.89277 -0.00050 0.00000 -0.05216 -0.05142 -2.94418 D55 -0.81753 -0.00056 0.00000 -0.05819 -0.05756 -0.87509 D56 -0.10200 0.00001 0.00000 0.05108 0.05094 -0.05106 D57 -2.29269 -0.00004 0.00000 0.04780 0.04763 -2.24506 D58 1.95866 0.00001 0.00000 0.04950 0.04930 2.00796 D59 2.06823 0.00002 0.00000 0.06784 0.06831 2.13654 D60 -0.12246 -0.00003 0.00000 0.06456 0.06500 -0.05746 D61 -2.15430 0.00002 0.00000 0.06626 0.06668 -2.08762 D62 -2.18138 0.00006 0.00000 0.06240 0.06252 -2.11887 D63 1.91111 0.00001 0.00000 0.05911 0.05921 1.97032 D64 -0.12072 0.00006 0.00000 0.06082 0.06088 -0.05984 D65 0.21793 0.00055 0.00000 0.06196 0.06143 0.27936 D66 -1.58228 0.00044 0.00000 0.04552 0.04465 -1.53762 D67 1.83436 0.00026 0.00000 0.03297 0.03303 1.86740 D68 -0.12296 0.00017 0.00000 0.04116 0.04118 -0.08178 D69 -2.75039 0.00027 0.00000 0.02144 0.02150 -2.72888 D70 -1.28158 0.00017 0.00000 0.02892 0.02902 -1.25256 D71 3.04428 0.00009 0.00000 0.03711 0.03717 3.08145 D72 0.41686 0.00019 0.00000 0.01739 0.01749 0.43435 D73 -1.04308 -0.00014 0.00000 -0.02623 -0.02582 -1.06890 D74 0.17845 -0.00019 0.00000 -0.04604 -0.04606 0.13238 D75 2.07550 -0.00007 0.00000 -0.02252 -0.02216 2.05334 D76 -2.98616 -0.00011 0.00000 -0.04233 -0.04240 -3.02856 D77 -0.01241 -0.00012 0.00000 -0.00150 -0.00167 -0.01408 D78 -1.81288 -0.00044 0.00000 -0.03319 -0.03303 -1.84592 D79 1.79187 -0.00008 0.00000 0.01116 0.01116 1.80304 D80 1.82238 0.00022 0.00000 0.01157 0.01127 1.83365 D81 0.02190 -0.00010 0.00000 -0.02012 -0.02009 0.00181 D82 -2.65653 0.00027 0.00000 0.02422 0.02411 -2.63242 D83 -1.88046 0.00011 0.00000 0.03270 0.03257 -1.84789 D84 2.60224 -0.00021 0.00000 0.00101 0.00121 2.60346 D85 -0.07618 0.00015 0.00000 0.04536 0.04541 -0.03077 D86 -1.81606 -0.00006 0.00000 -0.03115 -0.03106 -1.84712 D87 1.29085 0.00005 0.00000 -0.02030 -0.02032 1.27053 D88 0.08582 -0.00001 0.00000 -0.00709 -0.00718 0.07864 D89 -3.09045 0.00010 0.00000 0.00375 0.00356 -3.08689 D90 2.80225 -0.00030 0.00000 -0.04720 -0.04696 2.75529 D91 -0.37402 -0.00019 0.00000 -0.03635 -0.03622 -0.41024 D92 1.60460 -0.00042 0.00000 -0.01613 -0.01630 1.58830 D93 -0.16483 0.00014 0.00000 0.03355 0.03358 -0.13125 D94 -1.50630 -0.00051 0.00000 -0.02555 -0.02568 -1.53199 D95 3.00746 0.00004 0.00000 0.02413 0.02419 3.03165 Item Value Threshold Converged? Maximum Force 0.002373 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.142069 0.001800 NO RMS Displacement 0.022410 0.001200 NO Predicted change in Energy=-5.852522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605190 4.176173 -0.858341 2 6 0 -0.434017 3.884106 -1.551575 3 6 0 -0.457293 3.571586 1.164474 4 6 0 -1.614934 4.018170 0.536054 5 1 0 -2.545184 4.289520 -1.393742 6 1 0 -0.446293 3.852886 -2.638510 7 1 0 -0.491591 3.282475 2.212264 8 1 0 -2.562124 4.014293 1.070745 9 6 0 0.896828 3.993413 0.633447 10 1 0 1.670157 3.284721 0.942703 11 1 0 1.150919 4.937598 1.132840 12 6 0 0.898970 4.210270 -0.909420 13 1 0 1.710288 3.658653 -1.392354 14 1 0 1.093573 5.268884 -1.125824 15 6 0 0.843124 1.277159 -1.619772 16 6 0 -0.514194 1.648262 -1.158165 17 6 0 -0.542750 1.465370 0.227519 18 6 0 0.792211 0.983359 0.637378 19 8 0 1.619950 0.987079 -0.492812 20 1 0 -1.348758 1.535129 -1.834690 21 1 0 -1.405832 1.211211 0.824911 22 8 0 1.301046 1.225944 -2.730046 23 8 0 1.205555 0.649422 1.715750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391950 0.000000 3 C 2.403118 2.734069 0.000000 4 C 1.403352 2.402236 1.390857 0.000000 5 H 1.087700 2.155528 3.379230 2.159424 0.000000 6 H 2.148618 1.087452 3.813389 3.386871 2.479000 7 H 3.386358 3.812055 1.087486 2.147749 4.270208 8 H 2.159468 3.379697 2.152926 1.087694 2.479866 9 C 2.918721 2.560746 1.514454 2.513772 4.005575 10 H 3.842700 3.317865 2.158127 3.390447 4.923180 11 H 3.484352 3.290585 2.110293 2.975138 4.523804 12 C 2.504913 1.515124 2.558985 2.906202 3.478943 13 H 3.397851 2.161995 3.353111 3.860713 4.301981 14 H 2.923848 2.105328 3.245223 3.414987 3.777763 15 C 3.870182 2.903775 3.835037 4.266471 4.539388 16 C 2.769567 2.271606 3.016134 3.114236 3.340159 17 C 3.107463 3.004544 2.306802 2.785958 3.822834 18 C 4.263657 3.835295 2.921987 3.874880 5.118043 19 O 4.550326 3.705742 3.706914 4.550885 5.391302 20 H 2.827389 2.536650 3.733209 3.443366 3.035217 21 H 3.415272 3.706275 2.566398 2.829520 3.961886 22 O 4.544595 3.386010 4.874534 5.192964 5.095557 23 O 5.192707 4.881269 3.407053 4.549209 6.081719 6 7 8 9 10 6 H 0.000000 7 H 4.884407 0.000000 8 H 4.273332 2.475021 0.000000 9 C 3.539693 2.219415 3.486548 0.000000 10 H 4.198482 2.506979 4.296611 1.093581 0.000000 11 H 4.236834 2.569520 3.826622 1.097925 1.742917 12 C 2.219731 3.541098 3.992321 1.558035 2.209464 13 H 2.498294 4.240643 4.944374 2.208540 2.365148 14 H 2.581560 4.195403 4.445564 2.181873 2.923723 15 C 3.055289 4.526285 5.130936 3.529578 3.358656 16 C 2.656388 3.745791 3.841895 3.271176 3.444275 17 C 3.731442 2.691413 3.359451 2.937374 2.952708 18 C 4.527640 3.068281 4.541578 3.011874 2.481991 19 O 4.133549 4.128545 5.394300 3.290807 2.709684 20 H 2.613918 4.490633 4.007501 4.144577 4.459689 21 H 4.460319 2.655319 3.042156 3.616566 3.711472 22 O 3.156327 5.645290 6.094669 4.374399 4.226570 23 O 5.652465 3.171718 5.092523 3.528309 2.785365 11 12 13 14 15 11 H 0.000000 12 C 2.182501 0.000000 13 H 2.885342 1.093500 0.000000 14 H 2.283550 1.097891 1.744769 0.000000 15 C 4.590253 3.018420 2.544642 4.029959 0.000000 16 C 4.340626 2.936459 3.007463 3.961674 1.480916 17 C 3.967933 3.302372 3.537040 4.356123 2.317014 18 C 4.001270 3.580075 3.481361 4.643859 2.276761 19 O 4.297597 3.329014 2.820398 4.360233 1.399158 20 H 5.160563 3.614523 3.750036 4.517565 2.217450 21 H 4.529653 4.161054 4.540532 5.149476 3.322443 22 O 5.359179 3.518884 2.806238 4.354530 1.202091 23 O 4.327958 4.434541 4.355517 5.424621 3.413373 16 17 18 19 20 16 C 0.000000 17 C 1.397993 0.000000 18 C 2.317923 1.477309 0.000000 19 O 2.331186 2.329143 1.400891 0.000000 20 H 1.080269 2.215225 3.316522 3.303667 0.000000 21 H 2.217796 1.079992 2.217764 3.307867 2.679861 22 O 2.438086 3.493437 3.414280 2.272437 2.814022 23 O 3.494939 2.436631 1.202186 2.272329 4.462579 21 22 23 21 H 0.000000 22 O 4.468235 0.000000 23 O 2.815766 4.484038 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 -2.336156 0.673286 -0.709330 2 6 0 -1.412800 1.357032 0.076437 3 6 0 -1.401277 -1.376549 0.126824 4 6 0 -2.331150 -0.729757 -0.680320 5 1 0 -2.877939 1.193423 -1.496109 6 1 0 -1.296430 2.431609 -0.043124 7 1 0 -1.267426 -2.452049 0.037336 8 1 0 -2.872356 -1.285858 -1.442505 9 6 0 -1.000680 -0.763052 1.452235 10 1 0 -0.022289 -1.134795 1.769218 11 1 0 -1.710967 -1.138333 2.200632 12 6 0 -1.046336 0.794213 1.434575 13 1 0 -0.110742 1.228528 1.797586 14 1 0 -1.821244 1.141474 2.130485 15 6 0 1.470520 1.144787 -0.194348 16 6 0 0.403105 0.695497 -1.117320 17 6 0 0.420083 -0.702392 -1.117963 18 6 0 1.492384 -1.131867 -0.197005 19 8 0 2.023841 0.012025 0.412552 20 1 0 0.120903 1.331218 -1.943880 21 1 0 0.129345 -1.348607 -1.932986 22 8 0 1.852643 2.252537 0.073783 23 8 0 1.896390 -2.231287 0.073745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962729 0.8608789 0.6626836 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8318995275 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.66D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002847 0.003912 -0.005011 Ang= 0.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679243067 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.76D+01 9.14D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.59D-01 1.67D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.96D-03 1.88D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.42D-05 5.05D-04. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-08 1.15D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.94D-12 3.75D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.89D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 111.53 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. Calling FoFJK, ICntrl= 100127 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 -0.000067955 -0.000035655 0.000119987 2 6 -0.000031557 0.000194618 -0.000088749 3 6 0.000259693 -0.000277738 -0.000034977 4 6 -0.000086015 0.000080434 -0.000021249 5 1 0.000003104 0.000016913 -0.000000706 6 1 -0.000023469 -0.000013930 -0.000008505 7 1 0.000028437 0.000006629 0.000002635 8 1 -0.000001142 -0.000016265 -0.000011095 9 6 -0.000155860 0.000000141 0.000069917 10 1 0.000117701 0.000633292 0.000184727 11 1 -0.000138449 0.000059367 -0.000060704 12 6 0.000055432 0.000051669 0.000016401 13 1 -0.000079181 -0.000100219 -0.000007355 14 1 0.000114710 -0.000007380 0.000009490 15 6 -0.000055091 -0.000031201 -0.000051468 16 6 0.000092815 -0.000103756 -0.000179968 17 6 -0.000104298 0.000293044 0.000130182 18 6 -0.000082508 -0.000125454 0.000179497 19 8 0.000155563 -0.000616637 -0.000368876 20 1 -0.000012643 0.000033455 -0.000004842 21 1 -0.000028695 -0.000084748 -0.000045056 22 8 0.000025244 0.000066378 0.000072608 23 8 0.000014164 -0.000022957 0.000098108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633292 RMS 0.000150805 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000521359 RMS 0.000059768 Search for a saddle point. Step number 15 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02396 0.00117 0.00210 0.00456 0.00760 Eigenvalues --- 0.01142 0.01296 0.01467 0.01512 0.01585 Eigenvalues --- 0.01667 0.01898 0.02216 0.02385 0.02490 Eigenvalues --- 0.02784 0.02986 0.03465 0.03632 0.03757 Eigenvalues --- 0.03919 0.04197 0.04447 0.04907 0.05053 Eigenvalues --- 0.05263 0.05563 0.05671 0.06759 0.07346 Eigenvalues --- 0.08736 0.09179 0.11050 0.11783 0.11919 Eigenvalues --- 0.12358 0.13702 0.16155 0.17528 0.20266 Eigenvalues --- 0.21955 0.22450 0.24255 0.25524 0.26239 Eigenvalues --- 0.28288 0.29195 0.32341 0.32736 0.33292 Eigenvalues --- 0.33925 0.34375 0.35671 0.35812 0.35932 Eigenvalues --- 0.35950 0.37603 0.37718 0.40445 0.41087 Eigenvalues --- 0.43925 0.90565 0.916691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D84 D82 D2 1 0.57543 0.53468 0.14814 -0.14021 0.13828 D31 D37 D72 D5 D11 1 -0.13343 0.13281 -0.12608 0.12531 -0.12499 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05661 -0.07973 -0.00001 -0.02396 2 R2 -0.03625 0.08058 0.00028 0.00117 3 R3 -0.00049 0.00035 -0.00025 0.00210 4 R4 0.00225 0.00031 -0.00023 0.00456 5 R5 0.01767 -0.01010 0.00033 0.00760 6 R6 -0.50956 0.57543 0.00010 0.01142 7 R7 0.05497 -0.07632 0.00001 0.01296 8 R8 0.00224 0.00049 -0.00005 0.01467 9 R9 0.01651 -0.00768 0.00029 0.01512 10 R10 -0.49299 0.53468 0.00004 0.01585 11 R11 -0.00049 0.00029 0.00006 0.01667 12 R12 -0.00033 0.00192 -0.00003 0.01898 13 R13 -0.00181 0.00023 -0.00001 0.02216 14 R14 -0.00381 0.00977 0.00002 0.02385 15 R15 0.09649 0.05479 0.00002 0.02490 16 R16 0.00083 0.00113 0.00000 0.02784 17 R17 -0.00179 0.00075 0.00000 0.02986 18 R18 0.01372 -0.00512 -0.00005 0.03465 19 R19 0.00016 0.00178 0.00002 0.03632 20 R20 -0.00173 0.00009 -0.00003 0.03757 21 R21 0.06816 -0.09641 0.00006 0.03919 22 R22 0.00615 -0.00274 0.00008 0.04197 23 R23 0.01948 -0.00111 0.00003 0.04447 24 R24 0.00626 -0.00182 0.00001 0.04907 25 R25 0.00332 -0.00585 -0.00007 0.05053 26 R26 -0.00176 0.00018 -0.00008 0.05263 27 A1 -0.01473 0.02176 -0.00001 0.05563 28 A2 0.00634 -0.00044 0.00003 0.05671 29 A3 0.01994 -0.01783 -0.00011 0.06759 30 A4 -0.01391 0.01546 -0.00003 0.07346 31 A5 -0.03547 0.03628 0.00002 0.08736 32 A6 0.05315 -0.05741 -0.00010 0.09179 33 A7 -0.00995 0.01074 -0.00009 0.11050 34 A8 0.03865 -0.01913 -0.00001 0.11783 35 A9 0.03846 -0.06068 -0.00003 0.11919 36 A10 -0.01306 0.01260 0.00004 0.12358 37 A11 -0.03443 0.03127 0.00004 0.13702 38 A12 0.04452 -0.04926 -0.00002 0.16155 39 A13 -0.00987 0.00970 -0.00005 0.17528 40 A14 0.05643 -0.02325 -0.00014 0.20266 41 A15 0.03593 -0.05510 0.00008 0.21955 42 A16 -0.01729 0.02134 0.00010 0.22450 43 A17 0.02082 -0.01735 0.00001 0.24255 44 A18 0.00821 -0.00132 -0.00007 0.25524 45 A19 -0.00657 0.01064 -0.00005 0.26239 46 A20 0.00706 -0.01715 -0.00006 0.28288 47 A21 -0.01168 0.01967 0.00009 0.29195 48 A22 0.00495 -0.00132 0.00003 0.32341 49 A23 0.00194 -0.00128 0.00007 0.32736 50 A24 0.00600 -0.01336 -0.00004 0.33292 51 A25 -0.05057 0.05544 -0.00020 0.33925 52 A26 -0.01319 0.01911 -0.00002 0.34375 53 A27 -0.00345 0.00241 -0.00001 0.35671 54 A28 0.00869 -0.01260 -0.00005 0.35812 55 A29 -0.00124 0.00386 0.00003 0.35932 56 A30 0.00634 -0.01253 0.00003 0.35950 57 A31 0.00491 -0.00309 0.00001 0.37603 58 A32 0.00446 -0.00550 0.00001 0.37718 59 A33 -0.00442 0.00346 -0.00002 0.40445 60 A34 0.00002 0.00227 0.00000 0.41087 61 A35 0.07286 -0.05417 0.00013 0.43925 62 A36 0.01033 -0.01561 0.00013 0.90565 63 A37 0.06383 -0.06683 0.00004 0.91669 64 A38 -0.00825 0.01434 0.000001000.00000 65 A39 -0.02637 0.02840 0.000001000.00000 66 A40 -0.04402 0.03158 0.000001000.00000 67 A41 0.03005 -0.01390 0.000001000.00000 68 A42 0.06851 -0.06024 0.000001000.00000 69 A43 0.05502 -0.05644 0.000001000.00000 70 A44 -0.01082 0.01428 0.000001000.00000 71 A45 -0.04413 0.02903 0.000001000.00000 72 A46 -0.02212 0.02269 0.000001000.00000 73 A47 0.00253 -0.00514 0.000001000.00000 74 A48 -0.00403 0.00016 0.000001000.00000 75 A49 0.00158 0.00522 0.000001000.00000 76 A50 -0.03993 -0.00535 0.000001000.00000 77 A51 -0.05474 0.01864 0.000001000.00000 78 A52 0.01578 -0.01205 0.000001000.00000 79 D1 0.03048 -0.01172 0.000001000.00000 80 D2 -0.11189 0.13828 0.000001000.00000 81 D3 -0.04378 0.04191 0.000001000.00000 82 D4 -0.02374 -0.02468 0.000001000.00000 83 D5 -0.16611 0.12531 0.000001000.00000 84 D6 -0.09800 0.02894 0.000001000.00000 85 D7 0.00214 -0.00757 0.000001000.00000 86 D8 -0.05095 -0.01920 0.000001000.00000 87 D9 0.05406 0.00785 0.000001000.00000 88 D10 0.00097 -0.00379 0.000001000.00000 89 D11 0.09970 -0.12499 0.000001000.00000 90 D12 0.08499 -0.10299 0.000001000.00000 91 D13 0.09385 -0.11239 0.000001000.00000 92 D14 -0.03848 0.02075 0.000001000.00000 93 D15 -0.05319 0.04274 0.000001000.00000 94 D16 -0.04433 0.03335 0.000001000.00000 95 D17 0.02422 -0.03141 0.000001000.00000 96 D18 0.00951 -0.00942 0.000001000.00000 97 D19 0.01838 -0.01881 0.000001000.00000 98 D20 -0.01645 0.01426 0.000001000.00000 99 D21 0.00698 0.00343 0.000001000.00000 100 D22 -0.01090 0.00504 0.000001000.00000 101 D23 -0.02157 0.01497 0.000001000.00000 102 D24 0.00186 0.00414 0.000001000.00000 103 D25 -0.01603 0.00575 0.000001000.00000 104 D26 -0.03173 0.02470 0.000001000.00000 105 D27 -0.00830 0.01387 0.000001000.00000 106 D28 -0.02618 0.01548 0.000001000.00000 107 D29 -0.03529 0.00840 0.000001000.00000 108 D30 0.01987 0.01775 0.000001000.00000 109 D31 0.11646 -0.13343 0.000001000.00000 110 D32 0.17163 -0.12409 0.000001000.00000 111 D33 0.05468 -0.04572 0.000001000.00000 112 D34 0.10984 -0.03637 0.000001000.00000 113 D35 -0.10588 0.11096 0.000001000.00000 114 D36 -0.11232 0.11661 0.000001000.00000 115 D37 -0.11749 0.13281 0.000001000.00000 116 D38 0.04119 -0.02650 0.000001000.00000 117 D39 0.03476 -0.02085 0.000001000.00000 118 D40 0.02959 -0.00465 0.000001000.00000 119 D41 -0.04023 0.02729 0.000001000.00000 120 D42 -0.04667 0.03294 0.000001000.00000 121 D43 -0.05184 0.04914 0.000001000.00000 122 D44 -0.01001 0.00902 0.000001000.00000 123 D45 0.01237 -0.00204 0.000001000.00000 124 D46 0.00789 0.00368 0.000001000.00000 125 D47 -0.00337 0.00686 0.000001000.00000 126 D48 0.01902 -0.00419 0.000001000.00000 127 D49 0.01454 0.00152 0.000001000.00000 128 D50 0.00913 -0.00240 0.000001000.00000 129 D51 0.03151 -0.01345 0.000001000.00000 130 D52 0.02703 -0.00774 0.000001000.00000 131 D53 -0.04797 0.04736 0.000001000.00000 132 D54 -0.04015 0.03165 0.000001000.00000 133 D55 -0.02896 0.01416 0.000001000.00000 134 D56 0.01064 -0.00601 0.000001000.00000 135 D57 0.02671 -0.02746 0.000001000.00000 136 D58 0.01753 -0.01824 0.000001000.00000 137 D59 -0.00578 0.02266 0.000001000.00000 138 D60 0.01029 0.00121 0.000001000.00000 139 D61 0.00111 0.01044 0.000001000.00000 140 D62 0.00511 0.01207 0.000001000.00000 141 D63 0.02118 -0.00938 0.000001000.00000 142 D64 0.01200 -0.00015 0.000001000.00000 143 D65 0.05533 -0.02828 0.000001000.00000 144 D66 0.03079 -0.02010 0.000001000.00000 145 D67 0.05359 -0.01109 0.000001000.00000 146 D68 0.01590 0.02311 0.000001000.00000 147 D69 0.16431 -0.11402 0.000001000.00000 148 D70 0.05040 -0.02315 0.000001000.00000 149 D71 0.01271 0.01105 0.000001000.00000 150 D72 0.16112 -0.12608 0.000001000.00000 151 D73 0.04298 -0.05631 0.000001000.00000 152 D74 -0.02339 -0.03970 0.000001000.00000 153 D75 0.04575 -0.04549 0.000001000.00000 154 D76 -0.02061 -0.02888 0.000001000.00000 155 D77 0.00067 -0.00584 0.000001000.00000 156 D78 -0.08382 0.06154 0.000001000.00000 157 D79 0.07782 -0.07876 0.000001000.00000 158 D80 0.08353 -0.06729 0.000001000.00000 159 D81 -0.00096 0.00010 0.000001000.00000 160 D82 0.16069 -0.14021 0.000001000.00000 161 D83 -0.07090 0.08075 0.000001000.00000 162 D84 -0.15539 0.14814 0.000001000.00000 163 D85 0.00625 0.00783 0.000001000.00000 164 D86 -0.07081 0.01166 0.000001000.00000 165 D87 -0.06720 0.02346 0.000001000.00000 166 D88 -0.01444 -0.02300 0.000001000.00000 167 D89 -0.01082 -0.01119 0.000001000.00000 168 D90 -0.17043 0.10797 0.000001000.00000 169 D91 -0.16681 0.11977 0.000001000.00000 170 D92 -0.04385 0.04379 0.000001000.00000 171 D93 0.02295 0.03977 0.000001000.00000 172 D94 -0.04697 0.03334 0.000001000.00000 173 D95 0.01982 0.02932 0.000001000.00000 RFO step: Lambda0=3.305019718D-09 Lambda=-1.22809275D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01537180 RMS(Int)= 0.00018233 Iteration 2 RMS(Cart)= 0.00019676 RMS(Int)= 0.00006867 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63040 0.00006 0.00000 -0.00112 -0.00111 2.62930 R2 2.65195 -0.00005 0.00000 0.00020 0.00024 2.65219 R3 2.05546 0.00000 0.00000 0.00001 0.00001 2.05546 R4 2.05499 0.00001 0.00000 0.00001 0.00001 2.05500 R5 2.86317 0.00003 0.00000 -0.00119 -0.00115 2.86202 R6 4.29271 0.00011 0.00000 0.03468 0.03471 4.32742 R7 2.62834 0.00010 0.00000 0.00099 0.00101 2.62935 R8 2.05505 0.00000 0.00000 -0.00004 -0.00004 2.05501 R9 2.86190 -0.00006 0.00000 0.00007 0.00012 2.86202 R10 4.35922 0.00000 0.00000 -0.02983 -0.02991 4.32931 R11 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R12 2.06657 -0.00002 0.00000 -0.00007 0.00008 2.06665 R13 2.07478 -0.00001 0.00000 0.00000 0.00000 2.07477 R14 2.94426 -0.00001 0.00000 0.00086 0.00083 2.94509 R15 5.12056 0.00052 0.00000 0.13269 0.13273 5.25329 R16 2.06642 0.00000 0.00000 0.00000 0.00000 2.06641 R17 2.07471 0.00001 0.00000 0.00008 0.00008 2.07479 R18 2.79853 0.00004 0.00000 -0.00263 -0.00265 2.79587 R19 2.64403 0.00008 0.00000 0.00187 0.00183 2.64586 R20 2.27162 -0.00006 0.00000 0.00010 0.00010 2.27172 R21 2.64182 0.00016 0.00000 -0.00027 -0.00025 2.64157 R22 2.04141 0.00001 0.00000 -0.00028 -0.00028 2.04113 R23 2.79171 0.00010 0.00000 0.00375 0.00363 2.79534 R24 2.04089 0.00002 0.00000 0.00022 0.00022 2.04111 R25 2.64730 0.00020 0.00000 -0.00137 -0.00146 2.64584 R26 2.27180 0.00010 0.00000 -0.00008 -0.00008 2.27172 A1 2.06811 -0.00001 0.00000 0.00135 0.00130 2.06942 A2 2.09885 0.00001 0.00000 -0.00120 -0.00117 2.09768 A3 2.08843 0.00001 0.00000 -0.00022 -0.00019 2.08824 A4 2.08785 0.00001 0.00000 0.00036 0.00036 2.08821 A5 2.07601 -0.00001 0.00000 0.00631 0.00616 2.08217 A6 1.66149 -0.00002 0.00000 -0.00624 -0.00622 1.65527 A7 2.02611 0.00001 0.00000 0.00039 0.00039 2.02650 A8 1.71575 -0.00001 0.00000 0.00093 0.00094 1.71669 A9 1.74115 0.00002 0.00000 -0.01023 -0.01019 1.73096 A10 2.08799 -0.00001 0.00000 0.00022 0.00021 2.08820 A11 2.09018 -0.00004 0.00000 -0.00667 -0.00682 2.08336 A12 1.64969 -0.00003 0.00000 0.00422 0.00424 1.65394 A13 2.02649 0.00003 0.00000 -0.00014 -0.00013 2.02636 A14 1.71878 -0.00001 0.00000 -0.00227 -0.00228 1.71649 A15 1.71633 0.00009 0.00000 0.01376 0.01381 1.73013 A16 2.07067 0.00003 0.00000 -0.00105 -0.00109 2.06957 A17 2.08851 -0.00001 0.00000 -0.00023 -0.00020 2.08831 A18 2.09619 -0.00001 0.00000 0.00113 0.00114 2.09733 A19 1.93117 -0.00002 0.00000 0.00267 0.00294 1.93412 A20 1.86186 0.00001 0.00000 -0.00401 -0.00399 1.85787 A21 1.96841 0.00003 0.00000 0.00148 0.00116 1.96958 A22 1.83902 0.00002 0.00000 0.00061 0.00053 1.83955 A23 1.94902 0.00000 0.00000 0.00011 0.00009 1.94911 A24 1.90753 -0.00004 0.00000 -0.00121 -0.00107 1.90647 A25 1.96772 -0.00001 0.00000 -0.03641 -0.03625 1.93147 A26 1.96983 0.00000 0.00000 -0.00015 -0.00041 1.96942 A27 1.93583 -0.00002 0.00000 -0.00184 -0.00171 1.93412 A28 1.85456 0.00003 0.00000 0.00295 0.00300 1.85756 A29 1.94781 0.00001 0.00000 0.00131 0.00135 1.94916 A30 1.90672 -0.00002 0.00000 -0.00047 -0.00035 1.90637 A31 1.84195 0.00001 0.00000 -0.00182 -0.00186 1.84009 A32 1.88574 0.00006 0.00000 0.00025 0.00019 1.88592 A33 2.27538 0.00000 0.00000 0.00121 0.00124 2.27662 A34 2.12187 -0.00006 0.00000 -0.00146 -0.00143 2.12044 A35 1.73180 0.00007 0.00000 0.00191 0.00190 1.73371 A36 1.87669 -0.00001 0.00000 -0.00898 -0.00905 1.86765 A37 1.59268 -0.00005 0.00000 -0.00480 -0.00473 1.58795 A38 1.87014 -0.00003 0.00000 0.00214 0.00215 1.87230 A39 2.07902 0.00001 0.00000 0.00226 0.00224 2.08126 A40 2.20342 0.00002 0.00000 0.00236 0.00229 2.20571 A41 1.85708 -0.00002 0.00000 0.00902 0.00901 1.86608 A42 1.72313 0.00003 0.00000 0.00803 0.00793 1.73106 A43 1.59060 0.00003 0.00000 -0.00106 -0.00101 1.58959 A44 1.87467 0.00002 0.00000 -0.00189 -0.00192 1.87275 A45 2.20854 0.00000 0.00000 -0.00245 -0.00248 2.20606 A46 2.08507 -0.00004 0.00000 -0.00343 -0.00348 2.08160 A47 1.88519 -0.00003 0.00000 0.00063 0.00066 1.88585 A48 2.27863 -0.00001 0.00000 -0.00189 -0.00191 2.27672 A49 2.11912 0.00004 0.00000 0.00130 0.00129 2.12041 A50 1.83506 -0.00012 0.00000 -0.00198 -0.00214 1.83292 A51 1.14373 0.00001 0.00000 -0.01254 -0.01251 1.13122 A52 1.89897 -0.00003 0.00000 0.00022 0.00023 1.89919 D1 2.97985 -0.00001 0.00000 -0.00933 -0.00928 2.97057 D2 -0.62945 0.00001 0.00000 0.00743 0.00748 -0.62197 D3 1.18870 0.00001 0.00000 -0.00673 -0.00672 1.18198 D4 0.09016 -0.00002 0.00000 -0.00900 -0.00898 0.08118 D5 2.76405 0.00000 0.00000 0.00776 0.00779 2.77184 D6 -1.70098 0.00000 0.00000 -0.00640 -0.00641 -1.70740 D7 -0.00475 0.00000 0.00000 0.00374 0.00372 -0.00103 D8 -2.89547 -0.00001 0.00000 0.00424 0.00421 -2.89126 D9 2.88647 0.00001 0.00000 0.00326 0.00327 2.88975 D10 -0.00425 0.00000 0.00000 0.00376 0.00377 -0.00048 D11 0.62651 -0.00003 0.00000 -0.03435 -0.03431 0.59220 D12 2.82696 -0.00003 0.00000 -0.03419 -0.03420 2.79276 D13 -1.46283 -0.00001 0.00000 -0.03561 -0.03559 -1.49843 D14 -2.96663 -0.00001 0.00000 -0.01825 -0.01820 -2.98483 D15 -0.76618 -0.00001 0.00000 -0.01809 -0.01809 -0.78428 D16 1.22721 0.00000 0.00000 -0.01951 -0.01948 1.20773 D17 -1.14581 -0.00001 0.00000 -0.02268 -0.02258 -1.16839 D18 1.05463 -0.00001 0.00000 -0.02251 -0.02247 1.03216 D19 3.04802 0.00000 0.00000 -0.02394 -0.02386 3.02417 D20 -2.94705 0.00002 0.00000 -0.00879 -0.00876 -2.95581 D21 -1.00306 0.00002 0.00000 -0.00836 -0.00835 -1.01141 D22 1.24557 0.00001 0.00000 -0.01036 -0.01032 1.23525 D23 1.22445 0.00002 0.00000 -0.00794 -0.00792 1.21653 D24 -3.11474 0.00001 0.00000 -0.00751 -0.00752 -3.12225 D25 -0.86611 0.00001 0.00000 -0.00951 -0.00948 -0.87559 D26 -0.84249 0.00001 0.00000 -0.00596 -0.00597 -0.84847 D27 1.10150 0.00000 0.00000 -0.00553 -0.00556 1.09594 D28 -2.93305 0.00000 0.00000 -0.00753 -0.00753 -2.94059 D29 -2.96140 -0.00002 0.00000 -0.00797 -0.00799 -2.96939 D30 -0.07181 -0.00002 0.00000 -0.00868 -0.00868 -0.08050 D31 0.61142 0.00002 0.00000 0.00922 0.00917 0.62060 D32 -2.78217 0.00003 0.00000 0.00851 0.00848 -2.77369 D33 -1.17379 -0.00006 0.00000 -0.00805 -0.00807 -1.18185 D34 1.71580 -0.00005 0.00000 -0.00876 -0.00876 1.70704 D35 -2.74531 -0.00005 0.00000 -0.03913 -0.03907 -2.78438 D36 1.54623 -0.00007 0.00000 -0.03898 -0.03896 1.50727 D37 -0.54807 -0.00005 0.00000 -0.03573 -0.03571 -0.58378 D38 0.81284 0.00000 0.00000 -0.02268 -0.02266 0.79018 D39 -1.17881 -0.00002 0.00000 -0.02254 -0.02255 -1.20136 D40 3.01008 0.00001 0.00000 -0.01929 -0.01930 2.99078 D41 -0.99804 -0.00004 0.00000 -0.02748 -0.02749 -1.02554 D42 -2.98969 -0.00006 0.00000 -0.02733 -0.02739 -3.01707 D43 1.19920 -0.00003 0.00000 -0.02408 -0.02414 1.17506 D44 1.02661 0.00004 0.00000 -0.00757 -0.00757 1.01904 D45 2.96649 0.00006 0.00000 -0.00409 -0.00404 2.96245 D46 -1.22137 0.00003 0.00000 -0.00688 -0.00688 -1.22824 D47 3.13637 0.00002 0.00000 -0.00682 -0.00683 3.12954 D48 -1.20693 0.00005 0.00000 -0.00334 -0.00331 -1.21024 D49 0.88840 0.00001 0.00000 -0.00613 -0.00614 0.88225 D50 -1.08496 0.00007 0.00000 -0.00412 -0.00409 -1.08906 D51 0.85492 0.00010 0.00000 -0.00064 -0.00057 0.85435 D52 2.95025 0.00006 0.00000 -0.00343 -0.00340 2.94684 D53 1.33298 -0.00006 0.00000 -0.00712 -0.00709 1.32589 D54 -2.94418 -0.00005 0.00000 -0.01020 -0.01006 -2.95425 D55 -0.87509 -0.00009 0.00000 -0.01122 -0.01098 -0.88607 D56 -0.05106 0.00006 0.00000 0.04552 0.04550 -0.00556 D57 -2.24506 0.00007 0.00000 0.04705 0.04704 -2.19802 D58 2.00796 0.00007 0.00000 0.04881 0.04875 2.05671 D59 2.13654 0.00005 0.00000 0.05035 0.05043 2.18697 D60 -0.05746 0.00007 0.00000 0.05188 0.05197 -0.00549 D61 -2.08762 0.00007 0.00000 0.05364 0.05368 -2.03394 D62 -2.11887 0.00005 0.00000 0.05042 0.05047 -2.06839 D63 1.97032 0.00006 0.00000 0.05195 0.05201 2.02233 D64 -0.05984 0.00007 0.00000 0.05371 0.05372 -0.00612 D65 0.27936 0.00006 0.00000 0.00409 0.00409 0.28345 D66 -1.53762 0.00004 0.00000 0.00511 0.00498 -1.53264 D67 1.86740 0.00002 0.00000 -0.00071 -0.00081 1.86658 D68 -0.08178 0.00002 0.00000 0.00767 0.00764 -0.07414 D69 -2.72888 0.00001 0.00000 -0.00468 -0.00472 -2.73361 D70 -1.25256 0.00004 0.00000 -0.00081 -0.00087 -1.25342 D71 3.08145 0.00003 0.00000 0.00757 0.00758 3.08904 D72 0.43435 0.00003 0.00000 -0.00478 -0.00478 0.42957 D73 -1.06890 0.00001 0.00000 0.00423 0.00424 -1.06467 D74 0.13238 -0.00002 0.00000 -0.00965 -0.00964 0.12274 D75 2.05334 0.00000 0.00000 0.00435 0.00433 2.05766 D76 -3.02856 -0.00003 0.00000 -0.00953 -0.00955 -3.03811 D77 -0.01408 -0.00004 0.00000 0.00982 0.00980 -0.00428 D78 -1.84592 -0.00008 0.00000 -0.00206 -0.00198 -1.84790 D79 1.80304 -0.00002 0.00000 0.01476 0.01477 1.81781 D80 1.83365 0.00002 0.00000 0.00917 0.00911 1.84276 D81 0.00181 -0.00002 0.00000 -0.00271 -0.00267 -0.00086 D82 -2.63242 0.00004 0.00000 0.01411 0.01408 -2.61834 D83 -1.84789 0.00002 0.00000 0.02263 0.02260 -1.82529 D84 2.60346 -0.00001 0.00000 0.01074 0.01082 2.61427 D85 -0.03077 0.00004 0.00000 0.02756 0.02756 -0.00321 D86 -1.84712 0.00001 0.00000 -0.01543 -0.01542 -1.86254 D87 1.27053 0.00000 0.00000 -0.01330 -0.01333 1.25721 D88 0.07864 0.00000 0.00000 -0.00302 -0.00306 0.07557 D89 -3.08689 -0.00001 0.00000 -0.00090 -0.00097 -3.08786 D90 2.75529 -0.00003 0.00000 -0.01814 -0.01810 2.73719 D91 -0.41024 -0.00005 0.00000 -0.01601 -0.01601 -0.42625 D92 1.58830 -0.00011 0.00000 0.00218 0.00200 1.59030 D93 -0.13125 0.00001 0.00000 0.00798 0.00798 -0.12327 D94 -1.53199 -0.00009 0.00000 0.00034 0.00019 -1.53180 D95 3.03165 0.00002 0.00000 0.00613 0.00617 3.03782 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.077653 0.001800 NO RMS Displacement 0.015357 0.001200 NO Predicted change in Energy=-6.536344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602494 4.182832 -0.857118 2 6 0 -0.430385 3.897646 -1.550457 3 6 0 -0.459518 3.561009 1.163008 4 6 0 -1.617214 4.010646 0.535681 5 1 0 -2.540673 4.301793 -1.394491 6 1 0 -0.441785 3.869276 -2.637487 7 1 0 -0.494058 3.267863 2.209646 8 1 0 -2.566606 3.998029 1.066315 9 6 0 0.889911 4.007807 0.640344 10 1 0 1.679178 3.325814 0.968907 11 1 0 1.110685 4.966051 1.128672 12 6 0 0.905355 4.203911 -0.905666 13 1 0 1.705995 3.627980 -1.377915 14 1 0 1.127109 5.254551 -1.134655 15 6 0 0.833628 1.265509 -1.628345 16 6 0 -0.517187 1.643283 -1.157662 17 6 0 -0.536906 1.470363 0.229321 18 6 0 0.800686 0.982825 0.630909 19 8 0 1.617370 0.970402 -0.506284 20 1 0 -1.357697 1.540005 -1.828138 21 1 0 -1.395856 1.211306 0.830762 22 8 0 1.284933 1.211940 -2.741270 23 8 0 1.219992 0.654841 1.708757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391363 0.000000 3 C 2.402908 2.734423 0.000000 4 C 1.403479 2.402770 1.391393 0.000000 5 H 1.087704 2.154292 3.379463 2.159423 0.000000 6 H 2.148320 1.087460 3.813018 3.386829 2.477385 7 H 3.386862 3.813011 1.087464 2.148340 4.271703 8 H 2.159458 3.379499 2.154102 1.087694 2.479620 9 C 2.912921 2.560259 1.514518 2.509310 3.999486 10 H 3.852041 3.335332 2.160326 3.394536 4.934098 11 H 3.452265 3.270186 2.107334 2.950571 4.487761 12 C 2.508408 1.514515 2.560394 2.911733 3.481902 13 H 3.394877 2.160233 3.339195 3.853829 4.299824 14 H 2.945563 2.107100 3.265689 3.445088 3.798406 15 C 3.878177 2.920948 3.838385 4.269123 4.545285 16 C 2.778044 2.289972 3.011064 3.111572 3.349367 17 C 3.110196 3.011753 2.290974 2.777402 3.829993 18 C 4.269608 3.843186 2.918609 3.875953 5.126644 19 O 4.561833 3.721875 3.716348 4.559749 5.401518 20 H 2.826189 2.548624 3.719965 3.429148 3.035615 21 H 3.423683 3.717359 2.551122 2.823540 3.976615 22 O 4.551205 3.401965 4.878998 5.195538 5.098653 23 O 5.195850 4.884875 3.400648 4.548326 6.088761 6 7 8 9 10 6 H 0.000000 7 H 4.884580 0.000000 8 H 4.271954 2.477056 0.000000 9 C 3.540732 2.219368 3.482680 0.000000 10 H 4.218994 2.503147 4.299772 1.093623 0.000000 11 H 4.218653 2.574401 3.803080 1.097923 1.743298 12 C 2.219453 3.541145 3.998201 1.558475 2.209950 13 H 2.501540 4.223802 4.936225 2.209894 2.366347 14 H 2.576610 4.214197 4.479581 2.182030 2.906850 15 C 3.069959 4.527951 5.127324 3.559539 3.421334 16 C 2.674062 3.738791 3.832887 3.286902 3.489587 17 C 3.739307 2.674795 3.348035 2.939961 2.983406 18 C 4.534066 3.064338 4.540891 3.026313 2.524993 19 O 4.145554 4.136754 5.398634 3.327129 2.779923 20 H 2.630484 4.476055 3.985123 4.151529 4.498353 21 H 4.472562 2.635145 3.031826 3.616823 3.734442 22 O 3.170767 5.648291 6.090513 4.405477 4.288275 23 O 5.655434 3.164923 5.091951 3.534521 2.809328 11 12 13 14 15 11 H 0.000000 12 C 2.182098 0.000000 13 H 2.903069 1.093499 0.000000 14 H 2.281699 1.097932 1.743564 0.000000 15 C 4.622976 3.026816 2.530811 4.030175 0.000000 16 C 4.349491 2.940058 2.988322 3.968059 1.479512 17 C 3.967773 3.292506 3.502731 4.353097 2.317596 18 C 4.026159 3.570353 3.442645 4.633726 2.277109 19 O 4.346840 3.334974 2.798270 4.357653 1.400129 20 H 5.154942 3.615074 3.734776 4.522503 2.217470 21 H 4.524335 4.155291 4.509994 5.155196 3.319751 22 O 5.394456 3.530639 2.805936 4.353025 1.202143 23 O 4.351433 4.419288 4.313154 5.408414 3.414446 16 17 18 19 20 16 C 0.000000 17 C 1.397860 0.000000 18 C 2.317754 1.479229 0.000000 19 O 2.330964 2.330661 1.400120 0.000000 20 H 1.080121 2.216232 3.319033 3.304961 0.000000 21 H 2.216415 1.080110 2.217418 3.305338 2.679412 22 O 2.437520 3.494322 3.414466 2.272447 2.815125 23 O 3.494448 2.437314 1.202142 2.272421 4.465156 21 22 23 21 H 0.000000 22 O 4.466099 0.000000 23 O 2.814816 4.485233 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 -2.335404 0.692677 -0.703833 2 6 0 -1.414940 1.364795 0.094224 3 6 0 -1.405227 -1.369585 0.105992 4 6 0 -2.330810 -0.710779 -0.697279 5 1 0 -2.874762 1.225317 -1.483889 6 1 0 -1.292584 2.439863 -0.014526 7 1 0 -1.275294 -2.444642 0.006261 8 1 0 -2.866993 -1.254262 -1.472013 9 6 0 -1.028700 -0.774427 1.446805 10 1 0 -0.070056 -1.171135 1.792689 11 1 0 -1.772111 -1.138232 2.168206 12 6 0 -1.038483 0.784008 1.441340 13 1 0 -0.086944 1.195149 1.789587 14 1 0 -1.790859 1.143356 2.155661 15 6 0 1.483025 1.140557 -0.194656 16 6 0 0.412115 0.697828 -1.114493 17 6 0 0.415277 -0.700027 -1.113033 18 6 0 1.488607 -1.136545 -0.193504 19 8 0 2.034863 0.003652 0.408071 20 1 0 0.124847 1.336948 -1.936481 21 1 0 0.128353 -1.342459 -1.932542 22 8 0 1.870938 2.245725 0.076034 23 8 0 1.882156 -2.239493 0.078104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959214 0.8580080 0.6608428 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2399707243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002674 0.000977 0.002843 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310018 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.09D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.19D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.20D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.11D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.40D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 111.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000031625 -0.000018582 0.000040427 2 6 0.000028337 0.000018752 -0.000037916 3 6 0.000014076 -0.000027234 0.000023001 4 6 -0.000003278 0.000008385 -0.000026516 5 1 -0.000000403 -0.000005927 0.000001430 6 1 -0.000007470 0.000004610 -0.000001668 7 1 -0.000006625 0.000003630 0.000002704 8 1 -0.000003257 -0.000000928 -0.000001115 9 6 0.000052237 -0.000004584 -0.000018415 10 1 -0.000048042 0.000077423 0.000002143 11 1 -0.000014472 0.000021763 -0.000029706 12 6 -0.000000080 -0.000003327 0.000061645 13 1 0.000001509 -0.000015484 0.000000227 14 1 0.000006696 0.000004373 0.000014082 15 6 -0.000018674 0.000005358 -0.000015250 16 6 -0.000014255 -0.000010694 -0.000040609 17 6 -0.000011072 0.000036866 0.000019361 18 6 0.000002256 -0.000026898 0.000033283 19 8 0.000044085 -0.000054184 -0.000036750 20 1 -0.000001845 0.000002904 -0.000003666 21 1 -0.000000812 -0.000014471 -0.000003486 22 8 -0.000000446 0.000000087 0.000002472 23 8 0.000013160 -0.000001838 0.000014324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077423 RMS 0.000023600 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056694 RMS 0.000010921 Search for a saddle point. Step number 16 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02396 0.00108 0.00208 0.00444 0.00757 Eigenvalues --- 0.01129 0.01296 0.01469 0.01488 0.01593 Eigenvalues --- 0.01667 0.01897 0.02237 0.02449 0.02500 Eigenvalues --- 0.02769 0.02977 0.03451 0.03621 0.03768 Eigenvalues --- 0.03918 0.04196 0.04458 0.04905 0.05034 Eigenvalues --- 0.05258 0.05571 0.05647 0.06747 0.07349 Eigenvalues --- 0.08784 0.09116 0.11050 0.11779 0.11916 Eigenvalues --- 0.12368 0.13726 0.16212 0.17511 0.20292 Eigenvalues --- 0.21968 0.22362 0.24267 0.25542 0.26285 Eigenvalues --- 0.28277 0.29307 0.32354 0.32736 0.33292 Eigenvalues --- 0.33888 0.34370 0.35669 0.35809 0.35939 Eigenvalues --- 0.35946 0.37642 0.37681 0.40458 0.41073 Eigenvalues --- 0.43914 0.90567 0.916621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D84 D82 D2 1 0.56994 0.54054 0.14567 -0.14268 0.13746 D31 D37 D11 D5 D32 1 -0.13449 0.13247 -0.12551 0.12491 -0.12461 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05719 -0.07864 0.00000 -0.02396 2 R2 -0.03662 0.08061 0.00004 0.00108 3 R3 -0.00050 0.00032 0.00001 0.00208 4 R4 0.00228 0.00045 -0.00001 0.00444 5 R5 0.01844 -0.00950 0.00002 0.00757 6 R6 -0.51750 0.56994 0.00001 0.01129 7 R7 0.05540 -0.07734 0.00000 0.01296 8 R8 0.00228 0.00037 -0.00001 0.01469 9 R9 0.01670 -0.00819 0.00003 0.01488 10 R10 -0.48914 0.54054 0.00000 0.01593 11 R11 -0.00050 0.00032 0.00001 0.01667 12 R12 0.00007 0.00172 -0.00001 0.01897 13 R13 -0.00182 0.00038 0.00000 0.02237 14 R14 -0.00394 0.00967 0.00001 0.02449 15 R15 0.07193 0.05877 0.00001 0.02500 16 R16 0.00085 0.00125 0.00000 0.02769 17 R17 -0.00183 0.00057 0.00000 0.02977 18 R18 0.01430 -0.00358 -0.00001 0.03451 19 R19 -0.00031 0.00083 -0.00001 0.03621 20 R20 -0.00177 -0.00003 0.00000 0.03768 21 R21 0.06884 -0.09622 0.00001 0.03918 22 R22 0.00628 -0.00243 0.00002 0.04196 23 R23 0.01873 -0.00257 0.00001 0.04458 24 R24 0.00628 -0.00215 0.00001 0.04905 25 R25 0.00335 -0.00492 0.00001 0.05034 26 R26 -0.00177 0.00029 0.00000 0.05258 27 A1 -0.01524 0.02137 0.00000 0.05571 28 A2 0.00681 -0.00037 -0.00001 0.05647 29 A3 0.02019 -0.01760 -0.00002 0.06747 30 A4 -0.01326 0.01457 -0.00001 0.07349 31 A5 -0.03623 0.03475 -0.00001 0.08784 32 A6 0.05430 -0.05555 -0.00003 0.09116 33 A7 -0.00940 0.00939 0.00002 0.11050 34 A8 0.03886 -0.01772 0.00001 0.11779 35 A9 0.04090 -0.06038 -0.00001 0.11916 36 A10 -0.01398 0.01332 0.00001 0.12368 37 A11 -0.03439 0.03324 0.00001 0.13726 38 A12 0.04441 -0.05097 -0.00001 0.16212 39 A13 -0.01063 0.01071 0.00000 0.17511 40 A14 0.05727 -0.02458 -0.00003 0.20292 41 A15 0.03368 -0.05570 -0.00002 0.21968 42 A16 -0.01703 0.02173 0.00003 0.22362 43 A17 0.02104 -0.01751 0.00004 0.24267 44 A18 0.00792 -0.00143 -0.00005 0.25542 45 A19 -0.00613 0.00976 0.00001 0.26285 46 A20 0.00794 -0.01677 0.00002 0.28277 47 A21 -0.01269 0.02009 0.00005 0.29307 48 A22 0.00472 -0.00107 0.00004 0.32354 49 A23 0.00140 -0.00175 0.00002 0.32736 50 A24 0.00665 -0.01311 -0.00002 0.33292 51 A25 -0.04340 0.05492 -0.00004 0.33888 52 A26 -0.01270 0.01884 0.00001 0.34370 53 A27 -0.00318 0.00225 0.00000 0.35669 54 A28 0.00788 -0.01263 -0.00001 0.35809 55 A29 -0.00180 0.00440 0.00001 0.35939 56 A30 0.00641 -0.01266 0.00001 0.35946 57 A31 0.00542 -0.00306 0.00000 0.37642 58 A32 0.00397 -0.00536 0.00000 0.37681 59 A33 -0.00448 0.00278 0.00001 0.40458 60 A34 0.00056 0.00279 0.00001 0.41073 61 A35 0.07244 -0.05233 0.00002 0.43914 62 A36 0.01244 -0.01512 0.00002 0.90567 63 A37 0.06522 -0.06535 0.00002 0.91662 64 A38 -0.00808 0.01309 0.000001000.00000 65 A39 -0.02631 0.02749 0.000001000.00000 66 A40 -0.04411 0.02997 0.000001000.00000 67 A41 0.02803 -0.01443 0.000001000.00000 68 A42 0.06745 -0.06002 0.000001000.00000 69 A43 0.05636 -0.05950 0.000001000.00000 70 A44 -0.01141 0.01539 0.000001000.00000 71 A45 -0.04466 0.03060 0.000001000.00000 72 A46 -0.02268 0.02402 0.000001000.00000 73 A47 0.00307 -0.00560 0.000001000.00000 74 A48 -0.00402 0.00097 0.000001000.00000 75 A49 0.00101 0.00483 0.000001000.00000 76 A50 -0.04011 -0.00458 0.000001000.00000 77 A51 -0.05213 0.01891 0.000001000.00000 78 A52 0.01568 -0.01213 0.000001000.00000 79 D1 0.03287 -0.00959 0.000001000.00000 80 D2 -0.11464 0.13746 0.000001000.00000 81 D3 -0.04245 0.04146 0.000001000.00000 82 D4 -0.02224 -0.02215 0.000001000.00000 83 D5 -0.16975 0.12491 0.000001000.00000 84 D6 -0.09756 0.02891 0.000001000.00000 85 D7 0.00089 -0.00456 0.000001000.00000 86 D8 -0.05279 -0.01674 0.000001000.00000 87 D9 0.05375 0.01043 0.000001000.00000 88 D10 0.00007 -0.00175 0.000001000.00000 89 D11 0.10776 -0.12551 0.000001000.00000 90 D12 0.09294 -0.10319 0.000001000.00000 91 D13 0.10208 -0.11262 0.000001000.00000 92 D14 -0.03534 0.01749 0.000001000.00000 93 D15 -0.05015 0.03981 0.000001000.00000 94 D16 -0.04101 0.03039 0.000001000.00000 95 D17 0.02898 -0.03314 0.000001000.00000 96 D18 0.01417 -0.01082 0.000001000.00000 97 D19 0.02331 -0.02024 0.000001000.00000 98 D20 -0.01426 0.01411 0.000001000.00000 99 D21 0.00911 0.00329 0.000001000.00000 100 D22 -0.00871 0.00508 0.000001000.00000 101 D23 -0.01996 0.01478 0.000001000.00000 102 D24 0.00342 0.00397 0.000001000.00000 103 D25 -0.01440 0.00575 0.000001000.00000 104 D26 -0.03074 0.02497 0.000001000.00000 105 D27 -0.00737 0.01415 0.000001000.00000 106 D28 -0.02518 0.01593 0.000001000.00000 107 D29 -0.03403 0.01035 0.000001000.00000 108 D30 0.02186 0.02024 0.000001000.00000 109 D31 0.11510 -0.13449 0.000001000.00000 110 D32 0.17098 -0.12461 0.000001000.00000 111 D33 0.05672 -0.04622 0.000001000.00000 112 D34 0.11260 -0.03634 0.000001000.00000 113 D35 -0.09788 0.11139 0.000001000.00000 114 D36 -0.10477 0.11703 0.000001000.00000 115 D37 -0.11078 0.13247 0.000001000.00000 116 D38 0.04667 -0.02886 0.000001000.00000 117 D39 0.03977 -0.02321 0.000001000.00000 118 D40 0.03377 -0.00778 0.000001000.00000 119 D41 -0.03450 0.02669 0.000001000.00000 120 D42 -0.04140 0.03233 0.000001000.00000 121 D43 -0.04741 0.04777 0.000001000.00000 122 D44 -0.00813 0.00885 0.000001000.00000 123 D45 0.01398 -0.00206 0.000001000.00000 124 D46 0.00970 0.00381 0.000001000.00000 125 D47 -0.00208 0.00673 0.000001000.00000 126 D48 0.02002 -0.00418 0.000001000.00000 127 D49 0.01575 0.00168 0.000001000.00000 128 D50 0.01032 -0.00262 0.000001000.00000 129 D51 0.03242 -0.01353 0.000001000.00000 130 D52 0.02815 -0.00766 0.000001000.00000 131 D53 -0.04725 0.04767 0.000001000.00000 132 D54 -0.03830 0.03210 0.000001000.00000 133 D55 -0.02674 0.01482 0.000001000.00000 134 D56 0.00135 -0.00512 0.000001000.00000 135 D57 0.01711 -0.02658 0.000001000.00000 136 D58 0.00758 -0.01762 0.000001000.00000 137 D59 -0.01580 0.02246 0.000001000.00000 138 D60 -0.00004 0.00101 0.000001000.00000 139 D61 -0.00957 0.00997 0.000001000.00000 140 D62 -0.00511 0.01208 0.000001000.00000 141 D63 0.01065 -0.00938 0.000001000.00000 142 D64 0.00112 -0.00042 0.000001000.00000 143 D65 0.05492 -0.02720 0.000001000.00000 144 D66 0.02895 -0.01856 0.000001000.00000 145 D67 0.05417 -0.01145 0.000001000.00000 146 D68 0.01425 0.02191 0.000001000.00000 147 D69 0.16655 -0.11200 0.000001000.00000 148 D70 0.05103 -0.02331 0.000001000.00000 149 D71 0.01111 0.01004 0.000001000.00000 150 D72 0.16340 -0.12387 0.000001000.00000 151 D73 0.04192 -0.05559 0.000001000.00000 152 D74 -0.02173 -0.03843 0.000001000.00000 153 D75 0.04465 -0.04499 0.000001000.00000 154 D76 -0.01901 -0.02783 0.000001000.00000 155 D77 -0.00074 -0.00656 0.000001000.00000 156 D78 -0.08330 0.06049 0.000001000.00000 157 D79 0.07586 -0.08302 0.000001000.00000 158 D80 0.08244 -0.06622 0.000001000.00000 159 D81 -0.00011 0.00084 0.000001000.00000 160 D82 0.15904 -0.14268 0.000001000.00000 161 D83 -0.07637 0.07862 0.000001000.00000 162 D84 -0.15892 0.14567 0.000001000.00000 163 D85 0.00023 0.00215 0.000001000.00000 164 D86 -0.06804 0.01180 0.000001000.00000 165 D87 -0.06488 0.02289 0.000001000.00000 166 D88 -0.01419 -0.02316 0.000001000.00000 167 D89 -0.01103 -0.01206 0.000001000.00000 168 D90 -0.16804 0.11083 0.000001000.00000 169 D91 -0.16488 0.12193 0.000001000.00000 170 D92 -0.04511 0.04424 0.000001000.00000 171 D93 0.02168 0.03905 0.000001000.00000 172 D94 -0.04785 0.03438 0.000001000.00000 173 D95 0.01894 0.02919 0.000001000.00000 RFO step: Lambda0=2.095134552D-10 Lambda=-1.89153975D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310068 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62930 0.00003 0.00000 0.00007 0.00007 2.62936 R2 2.65219 -0.00002 0.00000 -0.00006 -0.00006 2.65213 R3 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05546 R4 2.05500 0.00000 0.00000 0.00000 0.00000 2.05501 R5 2.86202 0.00002 0.00000 0.00002 0.00002 2.86204 R6 4.32742 0.00001 0.00000 0.00135 0.00134 4.32876 R7 2.62935 0.00001 0.00000 0.00005 0.00005 2.62940 R8 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R9 2.86202 0.00002 0.00000 0.00003 0.00003 2.86205 R10 4.32931 0.00001 0.00000 -0.00098 -0.00098 4.32834 R11 2.05544 0.00000 0.00000 0.00001 0.00001 2.05545 R12 2.06665 -0.00005 0.00000 -0.00018 -0.00017 2.06647 R13 2.07477 0.00000 0.00000 0.00001 0.00001 2.07479 R14 2.94509 -0.00005 0.00000 -0.00017 -0.00017 2.94492 R15 5.25329 0.00006 0.00000 0.02212 0.02211 5.27541 R16 2.06641 0.00001 0.00000 0.00004 0.00004 2.06645 R17 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R18 2.79587 0.00000 0.00000 -0.00017 -0.00017 2.79570 R19 2.64586 0.00003 0.00000 0.00009 0.00009 2.64595 R20 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R21 2.64157 0.00004 0.00000 0.00008 0.00008 2.64165 R22 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R23 2.79534 0.00003 0.00000 0.00037 0.00037 2.79571 R24 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 R25 2.64584 0.00003 0.00000 0.00009 0.00009 2.64593 R26 2.27172 0.00002 0.00000 0.00000 0.00000 2.27172 A1 2.06942 0.00000 0.00000 0.00013 0.00012 2.06954 A2 2.09768 0.00000 0.00000 -0.00018 -0.00018 2.09749 A3 2.08824 0.00000 0.00000 0.00001 0.00001 2.08824 A4 2.08821 0.00000 0.00000 -0.00005 -0.00005 2.08817 A5 2.08217 -0.00001 0.00000 0.00057 0.00057 2.08274 A6 1.65527 -0.00001 0.00000 -0.00087 -0.00087 1.65440 A7 2.02650 0.00001 0.00000 0.00000 0.00000 2.02650 A8 1.71669 0.00000 0.00000 0.00004 0.00005 1.71674 A9 1.73096 0.00000 0.00000 -0.00037 -0.00037 1.73059 A10 2.08820 0.00000 0.00000 -0.00003 -0.00002 2.08817 A11 2.08336 -0.00001 0.00000 -0.00070 -0.00070 2.08266 A12 1.65394 0.00000 0.00000 0.00042 0.00042 1.65435 A13 2.02636 0.00001 0.00000 0.00017 0.00017 2.02653 A14 1.71649 0.00000 0.00000 0.00015 0.00015 1.71665 A15 1.73013 0.00001 0.00000 0.00071 0.00070 1.73084 A16 2.06957 0.00000 0.00000 -0.00004 -0.00004 2.06953 A17 2.08831 0.00000 0.00000 -0.00005 -0.00005 2.08825 A18 2.09733 0.00000 0.00000 0.00015 0.00016 2.09749 A19 1.93412 0.00000 0.00000 0.00000 -0.00001 1.93411 A20 1.85787 0.00001 0.00000 -0.00018 -0.00018 1.85769 A21 1.96958 0.00001 0.00000 0.00001 0.00001 1.96958 A22 1.83955 0.00001 0.00000 0.00032 0.00032 1.83986 A23 1.94911 0.00000 0.00000 0.00013 0.00014 1.94924 A24 1.90647 -0.00002 0.00000 -0.00028 -0.00028 1.90619 A25 1.93147 0.00001 0.00000 -0.00582 -0.00582 1.92565 A26 1.96942 0.00001 0.00000 0.00013 0.00013 1.96955 A27 1.93412 0.00000 0.00000 -0.00008 -0.00008 1.93404 A28 1.85756 0.00001 0.00000 0.00021 0.00021 1.85777 A29 1.94916 0.00000 0.00000 0.00011 0.00011 1.94927 A30 1.90637 -0.00002 0.00000 -0.00019 -0.00019 1.90618 A31 1.84009 0.00001 0.00000 -0.00021 -0.00021 1.83988 A32 1.88592 0.00001 0.00000 0.00002 0.00001 1.88594 A33 2.27662 -0.00001 0.00000 0.00003 0.00003 2.27665 A34 2.12044 0.00000 0.00000 -0.00005 -0.00005 2.12039 A35 1.73371 0.00000 0.00000 -0.00059 -0.00059 1.73311 A36 1.86765 -0.00001 0.00000 -0.00081 -0.00081 1.86684 A37 1.58795 0.00000 0.00000 0.00056 0.00056 1.58851 A38 1.87230 0.00000 0.00000 0.00022 0.00022 1.87252 A39 2.08126 0.00000 0.00000 0.00005 0.00005 2.08131 A40 2.20571 0.00000 0.00000 0.00012 0.00012 2.20583 A41 1.86608 0.00000 0.00000 0.00082 0.00082 1.86690 A42 1.73106 0.00000 0.00000 0.00183 0.00183 1.73290 A43 1.58959 0.00000 0.00000 -0.00098 -0.00097 1.58862 A44 1.87275 0.00000 0.00000 -0.00022 -0.00022 1.87253 A45 2.20606 0.00000 0.00000 -0.00022 -0.00022 2.20584 A46 2.08160 0.00000 0.00000 -0.00032 -0.00031 2.08128 A47 1.88585 -0.00001 0.00000 0.00009 0.00009 1.88593 A48 2.27672 0.00001 0.00000 -0.00009 -0.00009 2.27663 A49 2.12041 0.00000 0.00000 0.00001 0.00001 2.12042 A50 1.83292 -0.00002 0.00000 0.00106 0.00105 1.83396 A51 1.13122 0.00000 0.00000 -0.00386 -0.00386 1.12736 A52 1.89919 0.00000 0.00000 -0.00001 -0.00001 1.89919 D1 2.97057 0.00000 0.00000 -0.00053 -0.00053 2.97003 D2 -0.62197 0.00001 0.00000 0.00077 0.00077 -0.62120 D3 1.18198 0.00001 0.00000 -0.00005 -0.00005 1.18193 D4 0.08118 0.00000 0.00000 -0.00032 -0.00032 0.08087 D5 2.77184 0.00000 0.00000 0.00099 0.00099 2.77283 D6 -1.70740 0.00000 0.00000 0.00017 0.00017 -1.70723 D7 -0.00103 0.00000 0.00000 0.00109 0.00109 0.00006 D8 -2.89126 -0.00001 0.00000 0.00079 0.00079 -2.89047 D9 2.88975 0.00000 0.00000 0.00084 0.00084 2.89059 D10 -0.00048 0.00000 0.00000 0.00054 0.00055 0.00006 D11 0.59220 -0.00001 0.00000 -0.00445 -0.00445 0.58776 D12 2.79276 -0.00001 0.00000 -0.00426 -0.00426 2.78849 D13 -1.49843 0.00000 0.00000 -0.00443 -0.00443 -1.50285 D14 -2.98483 -0.00001 0.00000 -0.00321 -0.00321 -2.98803 D15 -0.78428 -0.00001 0.00000 -0.00302 -0.00302 -0.78729 D16 1.20773 0.00000 0.00000 -0.00319 -0.00319 1.20454 D17 -1.16839 0.00000 0.00000 -0.00335 -0.00335 -1.17174 D18 1.03216 0.00000 0.00000 -0.00317 -0.00317 1.02899 D19 3.02417 0.00001 0.00000 -0.00334 -0.00334 3.02083 D20 -2.95581 0.00000 0.00000 -0.00344 -0.00344 -2.95926 D21 -1.01141 0.00000 0.00000 -0.00368 -0.00367 -1.01508 D22 1.23525 0.00000 0.00000 -0.00354 -0.00354 1.23172 D23 1.21653 0.00000 0.00000 -0.00321 -0.00321 1.21331 D24 -3.12225 0.00000 0.00000 -0.00344 -0.00344 -3.12570 D25 -0.87559 0.00000 0.00000 -0.00330 -0.00330 -0.87890 D26 -0.84847 -0.00001 0.00000 -0.00313 -0.00313 -0.85160 D27 1.09594 -0.00001 0.00000 -0.00337 -0.00337 1.09257 D28 -2.94059 -0.00001 0.00000 -0.00323 -0.00323 -2.94382 D29 -2.96939 -0.00001 0.00000 -0.00074 -0.00074 -2.97013 D30 -0.08050 0.00000 0.00000 -0.00047 -0.00047 -0.08097 D31 0.62060 0.00000 0.00000 0.00060 0.00060 0.62120 D32 -2.77369 0.00000 0.00000 0.00087 0.00087 -2.77282 D33 -1.18185 -0.00001 0.00000 -0.00032 -0.00032 -1.18217 D34 1.70704 0.00000 0.00000 -0.00005 -0.00005 1.70700 D35 -2.78438 0.00000 0.00000 -0.00448 -0.00448 -2.78886 D36 1.50727 -0.00001 0.00000 -0.00475 -0.00475 1.50252 D37 -0.58378 0.00000 0.00000 -0.00429 -0.00429 -0.58808 D38 0.79018 0.00001 0.00000 -0.00314 -0.00315 0.78703 D39 -1.20136 -0.00001 0.00000 -0.00342 -0.00342 -1.20478 D40 2.99078 0.00000 0.00000 -0.00296 -0.00296 2.98782 D41 -1.02554 0.00000 0.00000 -0.00375 -0.00376 -1.02929 D42 -3.01707 -0.00002 0.00000 -0.00402 -0.00403 -3.02110 D43 1.17506 0.00000 0.00000 -0.00357 -0.00357 1.17150 D44 1.01904 0.00000 0.00000 -0.00357 -0.00357 1.01547 D45 2.96245 0.00000 0.00000 -0.00286 -0.00286 2.95959 D46 -1.22824 0.00000 0.00000 -0.00316 -0.00316 -1.23140 D47 3.12954 0.00000 0.00000 -0.00348 -0.00348 3.12606 D48 -1.21024 0.00000 0.00000 -0.00276 -0.00276 -1.21300 D49 0.88225 0.00000 0.00000 -0.00307 -0.00307 0.87919 D50 -1.08906 0.00001 0.00000 -0.00308 -0.00309 -1.09214 D51 0.85435 0.00001 0.00000 -0.00237 -0.00237 0.85198 D52 2.94684 0.00001 0.00000 -0.00267 -0.00267 2.94417 D53 1.32589 0.00000 0.00000 0.00168 0.00167 1.32756 D54 -2.95425 0.00001 0.00000 0.00164 0.00163 -2.95262 D55 -0.88607 -0.00001 0.00000 0.00156 0.00156 -0.88451 D56 -0.00556 0.00001 0.00000 0.00579 0.00579 0.00023 D57 -2.19802 0.00000 0.00000 0.00571 0.00571 -2.19232 D58 2.05671 0.00001 0.00000 0.00601 0.00601 2.06272 D59 2.18697 0.00000 0.00000 0.00590 0.00590 2.19287 D60 -0.00549 0.00000 0.00000 0.00582 0.00582 0.00033 D61 -2.03394 0.00001 0.00000 0.00612 0.00612 -2.02782 D62 -2.06839 0.00000 0.00000 0.00620 0.00620 -2.06220 D63 2.02233 0.00000 0.00000 0.00611 0.00611 2.02844 D64 -0.00612 0.00001 0.00000 0.00642 0.00642 0.00030 D65 0.28345 0.00000 0.00000 -0.00378 -0.00378 0.27968 D66 -1.53264 -0.00001 0.00000 -0.00272 -0.00272 -1.53536 D67 1.86658 -0.00001 0.00000 -0.00137 -0.00138 1.86521 D68 -0.07414 0.00000 0.00000 -0.00032 -0.00033 -0.07447 D69 -2.73361 0.00000 0.00000 -0.00105 -0.00106 -2.73466 D70 -1.25342 0.00000 0.00000 -0.00138 -0.00138 -1.25480 D71 3.08904 0.00000 0.00000 -0.00033 -0.00033 3.08871 D72 0.42957 0.00000 0.00000 -0.00106 -0.00106 0.42851 D73 -1.06467 0.00000 0.00000 0.00346 0.00346 -1.06121 D74 0.12274 0.00000 0.00000 -0.00039 -0.00039 0.12235 D75 2.05766 0.00000 0.00000 0.00347 0.00346 2.06113 D76 -3.03811 0.00000 0.00000 -0.00038 -0.00039 -3.03850 D77 -0.00428 0.00000 0.00000 0.00407 0.00407 -0.00020 D78 -1.84790 0.00000 0.00000 0.00177 0.00177 -1.84613 D79 1.81781 0.00001 0.00000 0.00334 0.00334 1.82115 D80 1.84276 0.00000 0.00000 0.00317 0.00317 1.84593 D81 -0.00086 0.00000 0.00000 0.00086 0.00086 0.00001 D82 -2.61834 0.00000 0.00000 0.00244 0.00244 -2.61590 D83 -1.82529 0.00000 0.00000 0.00394 0.00394 -1.82135 D84 2.61427 0.00000 0.00000 0.00164 0.00164 2.61591 D85 -0.00321 0.00000 0.00000 0.00321 0.00321 0.00000 D86 -1.86254 0.00000 0.00000 -0.00267 -0.00267 -1.86521 D87 1.25721 0.00000 0.00000 -0.00241 -0.00241 1.25480 D88 0.07557 0.00000 0.00000 -0.00112 -0.00112 0.07446 D89 -3.08786 0.00000 0.00000 -0.00085 -0.00086 -3.08872 D90 2.73719 0.00000 0.00000 -0.00253 -0.00253 2.73467 D91 -0.42625 -0.00001 0.00000 -0.00226 -0.00226 -0.42851 D92 1.59030 -0.00002 0.00000 0.00106 0.00105 1.59135 D93 -0.12327 0.00000 0.00000 0.00092 0.00092 -0.12235 D94 -1.53180 -0.00002 0.00000 0.00082 0.00082 -1.53099 D95 3.03782 0.00000 0.00000 0.00068 0.00068 3.03851 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011675 0.001800 NO RMS Displacement 0.003102 0.001200 NO Predicted change in Energy=-9.456627D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601566 4.183213 -0.857649 2 6 0 -0.428756 3.898016 -1.549869 3 6 0 -0.460917 3.560917 1.163604 4 6 0 -1.618094 4.010168 0.534990 5 1 0 -2.539030 4.302662 -1.396154 6 1 0 -0.439099 3.869888 -2.636918 7 1 0 -0.496538 3.267759 2.210198 8 1 0 -2.568226 3.996875 1.064291 9 6 0 0.888420 4.010159 0.642759 10 1 0 1.678842 3.331483 0.975085 11 1 0 1.104965 4.970582 1.128710 12 6 0 0.906806 4.202098 -0.903652 13 1 0 1.706536 3.622706 -1.373243 14 1 0 1.132182 5.251474 -1.134883 15 6 0 0.830694 1.263932 -1.631293 16 6 0 -0.518545 1.642989 -1.157415 17 6 0 -0.535208 1.470803 0.229743 18 6 0 0.803548 0.983453 0.628387 19 8 0 1.617186 0.969101 -0.511024 20 1 0 -1.360752 1.540746 -1.825915 21 1 0 -1.392683 1.210714 0.832861 22 8 0 1.279101 1.209194 -2.745332 23 8 0 1.225597 0.656751 1.705552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391398 0.000000 3 C 2.402873 2.734522 0.000000 4 C 1.403446 2.402861 1.391417 0.000000 5 H 1.087701 2.154210 3.379512 2.159396 0.000000 6 H 2.148325 1.087462 3.813123 3.386844 2.477196 7 H 3.386862 3.813126 1.087460 2.148344 4.271835 8 H 2.159400 3.379488 2.154223 1.087698 2.479545 9 C 2.912251 2.560303 1.514532 2.508830 3.998767 10 H 3.852978 3.337413 2.160266 3.394714 4.935221 11 H 3.448316 3.267642 2.107216 2.947872 4.483275 12 C 2.508865 1.514526 2.560337 2.912327 3.482306 13 H 3.394635 2.160200 3.337254 3.852875 4.299732 14 H 2.948121 2.107271 3.267872 3.448671 3.800829 15 C 3.877708 2.920829 3.841334 4.269796 4.543590 16 C 2.777685 2.290683 3.011462 3.110752 3.348614 17 C 3.110741 3.011596 2.290457 2.777443 3.831222 18 C 4.269817 3.841621 2.920385 3.877380 5.127255 19 O 4.561911 3.720702 3.720269 4.561718 5.400946 20 H 2.824564 2.549812 3.718605 3.426097 3.033351 21 H 3.425961 3.718623 2.549713 2.824267 3.980297 22 O 4.550426 3.402304 4.882422 5.196124 5.095876 23 O 5.196036 4.882668 3.401796 4.549967 6.089800 6 7 8 9 10 6 H 0.000000 7 H 4.884711 0.000000 8 H 4.271798 2.477217 0.000000 9 C 3.540942 2.219490 3.482280 0.000000 10 H 4.221625 2.502368 4.299802 1.093530 0.000000 11 H 4.216114 2.575663 3.800604 1.097931 1.743440 12 C 2.219467 3.540964 3.998845 1.558386 2.209901 13 H 2.502343 4.221443 4.935096 2.209910 2.366479 14 H 2.575619 4.216328 4.483682 2.181810 2.904680 15 C 3.068332 4.531437 5.127164 3.566008 3.433268 16 C 2.674757 3.739142 3.831181 3.289936 3.496724 17 C 3.739330 2.674462 3.348234 2.940345 2.986584 18 C 4.531876 3.067638 4.543081 3.027930 2.529740 19 O 4.142741 4.142066 5.400621 3.333220 2.791625 20 H 2.632884 4.474332 3.980434 4.153449 4.504606 21 H 4.474361 2.632787 3.032846 3.616140 3.735259 22 O 3.169110 5.652244 6.089854 4.413298 4.301791 23 O 5.652655 3.168245 5.095168 3.533916 2.809485 11 12 13 14 15 11 H 0.000000 12 C 2.181818 0.000000 13 H 2.904897 1.093517 0.000000 14 H 2.281117 1.097930 1.743440 0.000000 15 C 4.629481 3.027883 2.529328 4.029616 0.000000 16 C 4.351440 2.940249 2.986109 3.968195 1.479422 17 C 3.968219 3.289979 3.496522 4.351536 2.317745 18 C 4.029686 3.566158 3.433302 4.629592 2.277182 19 O 4.354647 3.333327 2.791599 4.354670 1.400177 20 H 5.154935 3.615963 3.734666 4.523467 2.217418 21 H 4.523537 4.153493 4.504416 5.155066 3.319382 22 O 5.402459 3.533818 2.808980 4.353752 1.202143 23 O 4.353899 4.413509 4.301996 5.402617 3.414550 16 17 18 19 20 16 C 0.000000 17 C 1.397903 0.000000 18 C 2.317759 1.479424 0.000000 19 O 2.330942 2.330931 1.400168 0.000000 20 H 1.080120 2.216336 3.319393 3.305122 0.000000 21 H 2.216344 1.080121 2.217406 3.305104 2.679372 22 O 2.437455 3.494457 3.414541 2.272461 2.814974 23 O 3.494464 2.437443 1.202142 2.272469 4.465636 21 22 23 21 H 0.000000 22 O 4.465635 0.000000 23 O 2.814934 4.485357 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 -2.333116 0.701460 -0.701356 2 6 0 -1.410702 1.367242 0.099817 3 6 0 -1.410226 -1.367280 0.100135 4 6 0 -2.332853 -0.701986 -0.701230 5 1 0 -2.870553 1.239335 -1.479138 6 1 0 -1.284796 2.442344 -0.004470 7 1 0 -1.283969 -2.442366 -0.003877 8 1 0 -2.870035 -1.240210 -1.478943 9 6 0 -1.034730 -0.778973 1.444272 10 1 0 -0.079961 -1.182901 1.792219 11 1 0 -1.783287 -1.140286 2.161605 12 6 0 -1.034824 0.779413 1.444050 13 1 0 -0.080011 1.183578 1.791560 14 1 0 -1.783213 1.140830 2.161506 15 6 0 1.486311 1.138605 -0.193916 16 6 0 0.413855 0.698940 -1.113276 17 6 0 0.413861 -0.698962 -1.113229 18 6 0 1.486311 -1.138578 -0.193835 19 8 0 2.035965 0.000029 0.407767 20 1 0 0.126805 1.339640 -1.934108 21 1 0 0.126823 -1.339732 -1.934013 22 8 0 1.876963 2.242694 0.077240 23 8 0 1.876931 -2.242663 0.077377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958807 0.8576643 0.6606295 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1707347233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001180 0.000116 0.001196 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310956 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.13D-12 4.05D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.45D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 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. Calling FoFJK, ICntrl= 100127 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 -0.000006702 -0.000004203 0.000002845 2 6 0.000006221 0.000000977 -0.000004350 3 6 -0.000008350 -0.000000279 -0.000003515 4 6 0.000004500 -0.000000380 0.000001292 5 1 -0.000000696 -0.000004340 -0.000000227 6 1 -0.000001407 -0.000001195 0.000000014 7 1 -0.000000440 0.000000274 0.000000246 8 1 -0.000001987 -0.000001336 0.000000178 9 6 0.000003077 -0.000000528 0.000003204 10 1 -0.000005398 0.000001767 -0.000001577 11 1 -0.000001793 0.000001853 -0.000001123 12 6 -0.000005474 0.000001889 0.000003458 13 1 0.000004081 0.000003444 0.000000475 14 1 -0.000003709 0.000001236 -0.000000716 15 6 -0.000001079 0.000004332 -0.000001021 16 6 -0.000000589 -0.000005570 -0.000000867 17 6 0.000003884 0.000004177 0.000000465 18 6 0.000004086 -0.000001043 -0.000000739 19 8 0.000003586 -0.000000638 0.000002951 20 1 0.000002068 -0.000001236 -0.000000677 21 1 0.000001591 -0.000001727 -0.000000738 22 8 0.000000888 0.000001760 0.000000314 23 8 0.000003639 0.000000766 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008350 RMS 0.000002878 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004311 RMS 0.000001011 Search for a saddle point. Step number 17 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02397 0.00106 0.00207 0.00442 0.00759 Eigenvalues --- 0.01127 0.01296 0.01469 0.01487 0.01594 Eigenvalues --- 0.01667 0.01898 0.02239 0.02459 0.02501 Eigenvalues --- 0.02768 0.02977 0.03450 0.03620 0.03769 Eigenvalues --- 0.03920 0.04196 0.04458 0.04905 0.05031 Eigenvalues --- 0.05257 0.05569 0.05648 0.06744 0.07353 Eigenvalues --- 0.08791 0.09110 0.11050 0.11779 0.11916 Eigenvalues --- 0.12368 0.13727 0.16220 0.17507 0.20289 Eigenvalues --- 0.21973 0.22348 0.24267 0.25545 0.26286 Eigenvalues --- 0.28273 0.29328 0.32356 0.32737 0.33291 Eigenvalues --- 0.33887 0.34367 0.35669 0.35808 0.35939 Eigenvalues --- 0.35946 0.37640 0.37680 0.40453 0.41064 Eigenvalues --- 0.43913 0.90566 0.916611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R10 D84 D82 D2 1 0.56954 0.54094 0.14518 -0.14313 0.13740 D31 D37 D11 D5 D32 1 -0.13457 0.13240 -0.12560 0.12484 -0.12465 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05716 -0.07861 0.00000 -0.02397 2 R2 -0.03664 0.08060 0.00000 0.00106 3 R3 -0.00050 0.00032 0.00000 0.00207 4 R4 0.00228 0.00046 0.00000 0.00442 5 R5 0.01857 -0.00949 0.00000 0.00759 6 R6 -0.51789 0.56954 0.00000 0.01127 7 R7 0.05549 -0.07741 0.00000 0.01296 8 R8 0.00228 0.00037 0.00000 0.01469 9 R9 0.01663 -0.00820 0.00000 0.01487 10 R10 -0.48913 0.54094 0.00000 0.01594 11 R11 -0.00050 0.00032 0.00000 0.01667 12 R12 0.00015 0.00169 0.00000 0.01898 13 R13 -0.00183 0.00039 0.00000 0.02239 14 R14 -0.00389 0.00966 0.00000 0.02459 15 R15 0.06758 0.05937 0.00000 0.02501 16 R16 0.00084 0.00127 0.00000 0.02768 17 R17 -0.00183 0.00056 0.00000 0.02977 18 R18 0.01431 -0.00348 0.00000 0.03450 19 R19 -0.00037 0.00078 0.00000 0.03620 20 R20 -0.00177 -0.00004 0.00000 0.03769 21 R21 0.06889 -0.09624 0.00000 0.03920 22 R22 0.00628 -0.00240 0.00000 0.04196 23 R23 0.01870 -0.00269 0.00000 0.04458 24 R24 0.00628 -0.00218 0.00000 0.04905 25 R25 0.00335 -0.00489 0.00000 0.05031 26 R26 -0.00177 0.00030 0.00000 0.05257 27 A1 -0.01532 0.02137 0.00000 0.05569 28 A2 0.00688 -0.00038 0.00000 0.05648 29 A3 0.02023 -0.01759 0.00000 0.06744 30 A4 -0.01316 0.01448 0.00000 0.07353 31 A5 -0.03630 0.03461 0.00000 0.08791 32 A6 0.05443 -0.05539 0.00000 0.09110 33 A7 -0.00940 0.00936 0.00000 0.11050 34 A8 0.03890 -0.01768 0.00000 0.11779 35 A9 0.04104 -0.06035 0.00000 0.11916 36 A10 -0.01409 0.01343 0.00000 0.12368 37 A11 -0.03435 0.03338 0.00000 0.13727 38 A12 0.04443 -0.05115 0.00000 0.16220 39 A13 -0.01070 0.01073 0.00000 0.17507 40 A14 0.05727 -0.02459 0.00000 0.20289 41 A15 0.03356 -0.05570 0.00000 0.21973 42 A16 -0.01697 0.02174 0.00000 0.22348 43 A17 0.02103 -0.01751 0.00000 0.24267 44 A18 0.00785 -0.00142 0.00000 0.25545 45 A19 -0.00606 0.00967 0.00000 0.26286 46 A20 0.00802 -0.01675 0.00001 0.28273 47 A21 -0.01283 0.02020 0.00000 0.29328 48 A22 0.00463 -0.00101 0.00000 0.32356 49 A23 0.00139 -0.00188 0.00000 0.32737 50 A24 0.00676 -0.01308 0.00000 0.33291 51 A25 -0.04214 0.05471 0.00000 0.33887 52 A26 -0.01261 0.01875 0.00000 0.34367 53 A27 -0.00319 0.00229 0.00000 0.35669 54 A28 0.00779 -0.01263 0.00000 0.35808 55 A29 -0.00187 0.00447 0.00000 0.35939 56 A30 0.00644 -0.01267 0.00000 0.35946 57 A31 0.00549 -0.00307 0.00000 0.37640 58 A32 0.00393 -0.00534 0.00000 0.37680 59 A33 -0.00447 0.00275 0.00001 0.40453 60 A34 0.00060 0.00281 0.00000 0.41064 61 A35 0.07246 -0.05231 0.00000 0.43913 62 A36 0.01266 -0.01512 0.00000 0.90566 63 A37 0.06525 -0.06508 0.00000 0.91661 64 A38 -0.00800 0.01299 0.000001000.00000 65 A39 -0.02632 0.02742 0.000001000.00000 66 A40 -0.04420 0.02987 0.000001000.00000 67 A41 0.02782 -0.01441 0.000001000.00000 68 A42 0.06724 -0.05991 0.000001000.00000 69 A43 0.05659 -0.05988 0.000001000.00000 70 A44 -0.01154 0.01550 0.000001000.00000 71 A45 -0.04463 0.03070 0.000001000.00000 72 A46 -0.02273 0.02417 0.000001000.00000 73 A47 0.00315 -0.00567 0.000001000.00000 74 A48 -0.00405 0.00104 0.000001000.00000 75 A49 0.00096 0.00483 0.000001000.00000 76 A50 -0.04037 -0.00444 0.000001000.00000 77 A51 -0.05133 0.01889 0.000001000.00000 78 A52 0.01565 -0.01213 0.000001000.00000 79 D1 0.03302 -0.00950 0.000001000.00000 80 D2 -0.11492 0.13740 0.000001000.00000 81 D3 -0.04244 0.04142 0.000001000.00000 82 D4 -0.02221 -0.02207 0.000001000.00000 83 D5 -0.17015 0.12484 0.000001000.00000 84 D6 -0.09766 0.02886 0.000001000.00000 85 D7 0.00065 -0.00430 0.000001000.00000 86 D8 -0.05303 -0.01651 0.000001000.00000 87 D9 0.05364 0.01070 0.000001000.00000 88 D10 -0.00004 -0.00151 0.000001000.00000 89 D11 0.10877 -0.12560 0.000001000.00000 90 D12 0.09391 -0.10322 0.000001000.00000 91 D13 0.10307 -0.11264 0.000001000.00000 92 D14 -0.03472 0.01725 0.000001000.00000 93 D15 -0.04958 0.03963 0.000001000.00000 94 D16 -0.04041 0.03021 0.000001000.00000 95 D17 0.02972 -0.03331 0.000001000.00000 96 D18 0.01486 -0.01094 0.000001000.00000 97 D19 0.02402 -0.02036 0.000001000.00000 98 D20 -0.01351 0.01387 0.000001000.00000 99 D21 0.00992 0.00303 0.000001000.00000 100 D22 -0.00795 0.00486 0.000001000.00000 101 D23 -0.01927 0.01455 0.000001000.00000 102 D24 0.00416 0.00371 0.000001000.00000 103 D25 -0.01371 0.00554 0.000001000.00000 104 D26 -0.03008 0.02473 0.000001000.00000 105 D27 -0.00665 0.01389 0.000001000.00000 106 D28 -0.02452 0.01572 0.000001000.00000 107 D29 -0.03391 0.01040 0.000001000.00000 108 D30 0.02199 0.02031 0.000001000.00000 109 D31 0.11502 -0.13457 0.000001000.00000 110 D32 0.17092 -0.12465 0.000001000.00000 111 D33 0.05683 -0.04629 0.000001000.00000 112 D34 0.11272 -0.03638 0.000001000.00000 113 D35 -0.09699 0.11148 0.000001000.00000 114 D36 -0.10385 0.11708 0.000001000.00000 115 D37 -0.10996 0.13240 0.000001000.00000 116 D38 0.04739 -0.02892 0.000001000.00000 117 D39 0.04054 -0.02331 0.000001000.00000 118 D40 0.03443 -0.00800 0.000001000.00000 119 D41 -0.03372 0.02667 0.000001000.00000 120 D42 -0.04058 0.03228 0.000001000.00000 121 D43 -0.04669 0.04760 0.000001000.00000 122 D44 -0.00735 0.00858 0.000001000.00000 123 D45 0.01466 -0.00231 0.000001000.00000 124 D46 0.01043 0.00358 0.000001000.00000 125 D47 -0.00136 0.00648 0.000001000.00000 126 D48 0.02065 -0.00440 0.000001000.00000 127 D49 0.01642 0.00148 0.000001000.00000 128 D50 0.01102 -0.00291 0.000001000.00000 129 D51 0.03303 -0.01379 0.000001000.00000 130 D52 0.02880 -0.00791 0.000001000.00000 131 D53 -0.04767 0.04782 0.000001000.00000 132 D54 -0.03865 0.03227 0.000001000.00000 133 D55 -0.02703 0.01498 0.000001000.00000 134 D56 0.00017 -0.00497 0.000001000.00000 135 D57 0.01594 -0.02647 0.000001000.00000 136 D58 0.00636 -0.01753 0.000001000.00000 137 D59 -0.01700 0.02249 0.000001000.00000 138 D60 -0.00123 0.00100 0.000001000.00000 139 D61 -0.01082 0.00993 0.000001000.00000 140 D62 -0.00637 0.01212 0.000001000.00000 141 D63 0.00940 -0.00938 0.000001000.00000 142 D64 -0.00019 -0.00044 0.000001000.00000 143 D65 0.05583 -0.02740 0.000001000.00000 144 D66 0.02945 -0.01871 0.000001000.00000 145 D67 0.05448 -0.01137 0.000001000.00000 146 D68 0.01430 0.02200 0.000001000.00000 147 D69 0.16690 -0.11163 0.000001000.00000 148 D70 0.05134 -0.02336 0.000001000.00000 149 D71 0.01116 0.01001 0.000001000.00000 150 D72 0.16376 -0.12362 0.000001000.00000 151 D73 0.04115 -0.05555 0.000001000.00000 152 D74 -0.02167 -0.03837 0.000001000.00000 153 D75 0.04387 -0.04484 0.000001000.00000 154 D76 -0.01895 -0.02766 0.000001000.00000 155 D77 -0.00134 -0.00658 0.000001000.00000 156 D78 -0.08356 0.06031 0.000001000.00000 157 D79 0.07537 -0.08347 0.000001000.00000 158 D80 0.08196 -0.06624 0.000001000.00000 159 D81 -0.00026 0.00065 0.000001000.00000 160 D82 0.15868 -0.14313 0.000001000.00000 161 D83 -0.07716 0.07829 0.000001000.00000 162 D84 -0.15938 0.14518 0.000001000.00000 163 D85 -0.00045 0.00140 0.000001000.00000 164 D86 -0.06755 0.01194 0.000001000.00000 165 D87 -0.06444 0.02281 0.000001000.00000 166 D88 -0.01400 -0.02293 0.000001000.00000 167 D89 -0.01089 -0.01206 0.000001000.00000 168 D90 -0.16764 0.11128 0.000001000.00000 169 D91 -0.16453 0.12215 0.000001000.00000 170 D92 -0.04543 0.04423 0.000001000.00000 171 D93 0.02154 0.03886 0.000001000.00000 172 D94 -0.04812 0.03457 0.000001000.00000 173 D95 0.01884 0.02920 0.000001000.00000 RFO step: Lambda0=1.956919002D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012599 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62936 0.00000 0.00000 0.00002 0.00002 2.62938 R2 2.65213 0.00000 0.00000 0.00000 0.00000 2.65213 R3 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.05501 0.00000 0.00000 0.00000 0.00000 2.05500 R5 2.86204 0.00000 0.00000 0.00001 0.00001 2.86205 R6 4.32876 0.00000 0.00000 -0.00021 -0.00021 4.32856 R7 2.62940 0.00000 0.00000 -0.00002 -0.00002 2.62938 R8 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R9 2.86205 0.00000 0.00000 -0.00001 -0.00001 2.86205 R10 4.32834 0.00000 0.00000 0.00021 0.00021 4.32854 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R13 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R15 5.27541 0.00000 0.00000 0.00010 0.00010 5.27551 R16 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R17 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R18 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R19 2.64595 0.00000 0.00000 -0.00001 -0.00001 2.64595 R20 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R21 2.64165 0.00000 0.00000 0.00000 0.00000 2.64165 R22 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R23 2.79571 0.00000 0.00000 0.00000 0.00000 2.79571 R24 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R25 2.64593 0.00000 0.00000 0.00001 0.00001 2.64595 R26 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A2 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A3 2.08824 0.00000 0.00000 0.00000 0.00000 2.08825 A4 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A5 2.08274 0.00000 0.00000 -0.00004 -0.00004 2.08270 A6 1.65440 0.00000 0.00000 -0.00003 -0.00003 1.65437 A7 2.02650 0.00000 0.00000 0.00002 0.00002 2.02652 A8 1.71674 0.00000 0.00000 -0.00004 -0.00004 1.71670 A9 1.73059 0.00000 0.00000 0.00012 0.00012 1.73072 A10 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A11 2.08266 0.00000 0.00000 0.00003 0.00003 2.08270 A12 1.65435 0.00000 0.00000 0.00002 0.00002 1.65437 A13 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A14 1.71665 0.00000 0.00000 0.00005 0.00005 1.71669 A15 1.73084 0.00000 0.00000 -0.00012 -0.00012 1.73072 A16 2.06953 0.00000 0.00000 0.00000 0.00000 2.06954 A17 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A18 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A19 1.93411 0.00000 0.00000 -0.00003 -0.00003 1.93408 A20 1.85769 0.00000 0.00000 0.00004 0.00004 1.85773 A21 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A22 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A23 1.94924 0.00000 0.00000 0.00001 0.00001 1.94925 A24 1.90619 0.00000 0.00000 -0.00001 -0.00001 1.90618 A25 1.92565 0.00000 0.00000 0.00008 0.00008 1.92573 A26 1.96955 0.00000 0.00000 0.00002 0.00002 1.96957 A27 1.93404 0.00000 0.00000 0.00004 0.00004 1.93408 A28 1.85777 0.00000 0.00000 -0.00004 -0.00004 1.85773 A29 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A30 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A31 1.83988 0.00000 0.00000 -0.00001 -0.00001 1.83987 A32 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A33 2.27665 0.00000 0.00000 -0.00001 -0.00001 2.27664 A34 2.12039 0.00000 0.00000 0.00001 0.00001 2.12041 A35 1.73311 0.00000 0.00000 -0.00009 -0.00009 1.73303 A36 1.86684 0.00000 0.00000 0.00003 0.00003 1.86687 A37 1.58851 0.00000 0.00000 0.00005 0.00005 1.58856 A38 1.87252 0.00000 0.00000 0.00001 0.00001 1.87252 A39 2.08131 0.00000 0.00000 -0.00002 -0.00002 2.08129 A40 2.20583 0.00000 0.00000 0.00001 0.00001 2.20583 A41 1.86690 0.00000 0.00000 -0.00003 -0.00003 1.86687 A42 1.73290 0.00000 0.00000 0.00012 0.00012 1.73302 A43 1.58862 0.00000 0.00000 -0.00006 -0.00006 1.58856 A44 1.87253 0.00000 0.00000 -0.00001 -0.00001 1.87252 A45 2.20584 0.00000 0.00000 -0.00001 -0.00001 2.20583 A46 2.08128 0.00000 0.00000 0.00001 0.00001 2.08129 A47 1.88593 0.00000 0.00000 0.00000 0.00000 1.88594 A48 2.27663 0.00000 0.00000 0.00001 0.00001 2.27664 A49 2.12042 0.00000 0.00000 -0.00001 -0.00001 2.12041 A50 1.83396 0.00000 0.00000 0.00000 0.00000 1.83396 A51 1.12736 0.00000 0.00000 -0.00015 -0.00015 1.12721 A52 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 D1 2.97003 0.00000 0.00000 0.00005 0.00005 2.97008 D2 -0.62120 0.00000 0.00000 0.00000 0.00000 -0.62120 D3 1.18193 0.00000 0.00000 0.00012 0.00012 1.18205 D4 0.08087 0.00000 0.00000 0.00005 0.00005 0.08091 D5 2.77283 0.00000 0.00000 -0.00001 -0.00001 2.77282 D6 -1.70723 0.00000 0.00000 0.00011 0.00011 -1.70712 D7 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D8 -2.89047 0.00000 0.00000 -0.00006 -0.00006 -2.89053 D9 2.89059 0.00000 0.00000 -0.00006 -0.00006 2.89054 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 0.58776 0.00000 0.00000 0.00016 0.00016 0.58791 D12 2.78849 0.00000 0.00000 0.00018 0.00018 2.78867 D13 -1.50285 0.00000 0.00000 0.00017 0.00017 -1.50269 D14 -2.98803 0.00000 0.00000 0.00010 0.00010 -2.98793 D15 -0.78729 0.00000 0.00000 0.00012 0.00012 -0.78717 D16 1.20454 0.00000 0.00000 0.00011 0.00011 1.20465 D17 -1.17174 0.00000 0.00000 0.00012 0.00012 -1.17162 D18 1.02899 0.00000 0.00000 0.00014 0.00014 1.02914 D19 3.02083 0.00000 0.00000 0.00014 0.00014 3.02097 D20 -2.95926 0.00000 0.00000 -0.00017 -0.00017 -2.95943 D21 -1.01508 0.00000 0.00000 -0.00019 -0.00019 -1.01527 D22 1.23172 0.00000 0.00000 -0.00015 -0.00015 1.23156 D23 1.21331 0.00000 0.00000 -0.00016 -0.00016 1.21316 D24 -3.12570 0.00000 0.00000 -0.00017 -0.00017 -3.12587 D25 -0.87890 0.00000 0.00000 -0.00014 -0.00014 -0.87904 D26 -0.85160 0.00000 0.00000 -0.00020 -0.00020 -0.85180 D27 1.09257 0.00000 0.00000 -0.00021 -0.00021 1.09236 D28 -2.94382 0.00000 0.00000 -0.00018 -0.00018 -2.94399 D29 -2.97013 0.00000 0.00000 0.00005 0.00005 -2.97008 D30 -0.08097 0.00000 0.00000 0.00005 0.00005 -0.08092 D31 0.62120 0.00000 0.00000 0.00000 0.00000 0.62120 D32 -2.77282 0.00000 0.00000 0.00000 0.00000 -2.77282 D33 -1.18217 0.00000 0.00000 0.00012 0.00012 -1.18205 D34 1.70700 0.00000 0.00000 0.00012 0.00012 1.70711 D35 -2.78886 0.00000 0.00000 0.00018 0.00018 -2.78868 D36 1.50252 0.00000 0.00000 0.00016 0.00016 1.50268 D37 -0.58808 0.00000 0.00000 0.00015 0.00015 -0.58792 D38 0.78703 0.00000 0.00000 0.00013 0.00013 0.78717 D39 -1.20478 0.00000 0.00000 0.00011 0.00011 -1.20466 D40 2.98782 0.00000 0.00000 0.00011 0.00011 2.98793 D41 -1.02929 0.00000 0.00000 0.00014 0.00014 -1.02915 D42 -3.02110 0.00000 0.00000 0.00013 0.00013 -3.02097 D43 1.17150 0.00000 0.00000 0.00012 0.00012 1.17161 D44 1.01547 0.00000 0.00000 -0.00019 -0.00019 1.01528 D45 2.95959 0.00000 0.00000 -0.00016 -0.00016 2.95944 D46 -1.23140 0.00000 0.00000 -0.00015 -0.00015 -1.23155 D47 3.12606 0.00000 0.00000 -0.00018 -0.00018 3.12588 D48 -1.21300 0.00000 0.00000 -0.00015 -0.00015 -1.21315 D49 0.87919 0.00000 0.00000 -0.00014 -0.00014 0.87905 D50 -1.09214 0.00000 0.00000 -0.00021 -0.00021 -1.09235 D51 0.85198 0.00000 0.00000 -0.00017 -0.00017 0.85181 D52 2.94417 0.00000 0.00000 -0.00016 -0.00016 2.94400 D53 1.32756 0.00000 0.00000 0.00014 0.00014 1.32771 D54 -2.95262 0.00000 0.00000 0.00018 0.00018 -2.95244 D55 -0.88451 0.00000 0.00000 0.00018 0.00018 -0.88433 D56 0.00023 0.00000 0.00000 -0.00022 -0.00022 0.00001 D57 -2.19232 0.00000 0.00000 -0.00027 -0.00027 -2.19259 D58 2.06272 0.00000 0.00000 -0.00026 -0.00026 2.06247 D59 2.19287 0.00000 0.00000 -0.00027 -0.00027 2.19261 D60 0.00033 0.00000 0.00000 -0.00032 -0.00032 0.00001 D61 -2.02782 0.00000 0.00000 -0.00030 -0.00030 -2.02812 D62 -2.06220 0.00000 0.00000 -0.00025 -0.00025 -2.06245 D63 2.02844 0.00000 0.00000 -0.00031 -0.00031 2.02814 D64 0.00030 0.00000 0.00000 -0.00029 -0.00029 0.00001 D65 0.27968 0.00000 0.00000 -0.00026 -0.00026 0.27941 D66 -1.53536 0.00000 0.00000 -0.00024 -0.00024 -1.53560 D67 1.86521 0.00000 0.00000 0.00002 0.00002 1.86523 D68 -0.07447 0.00000 0.00000 0.00002 0.00002 -0.07445 D69 -2.73466 0.00000 0.00000 0.00002 0.00002 -2.73464 D70 -1.25480 0.00000 0.00000 0.00001 0.00001 -1.25479 D71 3.08871 0.00000 0.00000 0.00001 0.00001 3.08872 D72 0.42851 0.00000 0.00000 0.00001 0.00001 0.42852 D73 -1.06121 0.00000 0.00000 0.00013 0.00013 -1.06107 D74 0.12235 0.00000 0.00000 -0.00003 -0.00003 0.12233 D75 2.06113 0.00000 0.00000 0.00014 0.00014 2.06127 D76 -3.03850 0.00000 0.00000 -0.00002 -0.00002 -3.03852 D77 -0.00020 0.00000 0.00000 0.00020 0.00020 -0.00001 D78 -1.84613 0.00000 0.00000 0.00007 0.00007 -1.84605 D79 1.82115 0.00000 0.00000 0.00009 0.00009 1.82124 D80 1.84593 0.00000 0.00000 0.00012 0.00012 1.84605 D81 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D82 -2.61590 0.00000 0.00000 0.00001 0.00001 -2.61590 D83 -1.82135 0.00000 0.00000 0.00011 0.00011 -1.82124 D84 2.61591 0.00000 0.00000 -0.00002 -0.00002 2.61590 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 -1.86521 0.00000 0.00000 -0.00002 -0.00002 -1.86523 D87 1.25480 0.00000 0.00000 -0.00001 -0.00001 1.25479 D88 0.07446 0.00000 0.00000 -0.00001 -0.00001 0.07445 D89 -3.08872 0.00000 0.00000 0.00000 0.00000 -3.08872 D90 2.73467 0.00000 0.00000 -0.00002 -0.00002 2.73464 D91 -0.42851 0.00000 0.00000 -0.00001 -0.00001 -0.42852 D92 1.59135 0.00000 0.00000 -0.00002 -0.00002 1.59132 D93 -0.12235 0.00000 0.00000 0.00002 0.00002 -0.12233 D94 -1.53099 0.00000 0.00000 -0.00003 -0.00003 -1.53102 D95 3.03851 0.00000 0.00000 0.00001 0.00001 3.03852 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-3.908352D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 1.3396 1.5149 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4034 1.4672 1.3389 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 1.0876 1.0866 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0875 1.0887 1.0927 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5145 1.5109 1.5553 -DE/DX = 0.0 ! ! R6 R(2,16) 2.2907 5.7124 1.5624 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 1.3396 1.5149 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0875 1.0887 1.0927 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5145 1.5109 1.5553 -DE/DX = 0.0 ! ! R10 R(3,17) 2.2905 5.2336 1.5624 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0877 1.0876 1.0866 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0935 1.0994 1.0962 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0979 1.0994 1.094 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5584 1.5601 1.5553 -DE/DX = 0.0 ! ! R15 R(10,19) 2.7916 4.141 3.1176 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0935 1.0994 1.0961 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0979 1.0994 1.094 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4794 1.4915 1.5207 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4002 1.3939 1.393 -DE/DX = 0.0 ! ! R20 R(15,22) 1.2021 1.1977 1.1976 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3979 1.3357 1.5398 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0801 1.0822 1.0944 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4794 1.4916 1.5207 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0801 1.0822 1.0944 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4002 1.3939 1.393 -DE/DX = 0.0 ! ! R26 R(18,23) 1.2021 1.1977 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5759 121.3321 114.4756 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1775 120.345 121.4351 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6476 118.3229 124.0829 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.6431 120.3428 113.1221 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.3322 123.1822 107.6572 -DE/DX = 0.0 ! ! A6 A(1,2,16) 94.7902 69.1857 106.4808 -DE/DX = 0.0 ! ! A7 A(6,2,12) 116.1101 116.475 110.8874 -DE/DX = 0.0 ! ! A8 A(6,2,16) 98.3619 113.9493 109.6846 -DE/DX = 0.0 ! ! A9 A(12,2,16) 99.1556 88.5572 108.8312 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.6434 120.3429 113.1256 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.3278 123.1821 107.6639 -DE/DX = 0.0 ! ! A12 A(4,3,17) 94.7873 86.6627 106.4751 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.1117 116.475 110.8872 -DE/DX = 0.0 ! ! A14 A(7,3,17) 98.3566 80.9777 109.6806 -DE/DX = 0.0 ! ! A15 A(9,3,17) 99.1697 102.2713 108.8308 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5756 121.3321 114.4729 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.6481 118.3229 124.0839 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.1773 120.345 121.4367 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.8164 108.2888 109.8804 -DE/DX = 0.0 ! ! A20 A(3,9,11) 106.438 108.2875 108.7139 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.8488 115.4857 109.5112 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.4163 104.597 106.5496 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6835 109.8028 111.2871 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2165 109.8051 110.8305 -DE/DX = 0.0 ! ! A25 A(9,10,19) 110.3318 136.5289 102.3848 -DE/DX = 0.0 ! ! A26 A(2,12,9) 112.8468 115.4857 109.5091 -DE/DX = 0.0 ! ! A27 A(2,12,13) 110.8123 108.287 109.8851 -DE/DX = 0.0 ! ! A28 A(2,12,14) 106.4426 108.2894 108.7075 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6849 109.8044 111.2894 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.2159 109.8035 110.8291 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.4172 104.597 106.5524 -DE/DX = 0.0 ! ! A32 A(16,15,19) 108.0563 107.5455 109.8073 -DE/DX = 0.0 ! ! A33 A(16,15,22) 130.4427 129.7474 128.854 -DE/DX = 0.0 ! ! A34 A(19,15,22) 121.4896 122.7071 121.3361 -DE/DX = 0.0 ! ! A35 A(2,16,15) 99.3001 68.5178 113.1918 -DE/DX = 0.0 ! ! A36 A(2,16,17) 106.9618 112.2089 109.7193 -DE/DX = 0.0 ! ! A37 A(2,16,20) 91.0149 87.6455 109.021 -DE/DX = 0.0 ! ! A38 A(15,16,17) 107.2873 108.1385 104.4988 -DE/DX = 0.0 ! ! A39 A(15,16,20) 119.2501 122.0498 107.6845 -DE/DX = 0.0 ! ! A40 A(17,16,20) 126.3845 129.8117 112.7243 -DE/DX = 0.0 ! ! A41 A(3,17,16) 106.9656 82.9283 109.718 -DE/DX = 0.0 ! ! A42 A(3,17,18) 99.2876 79.0088 113.1829 -DE/DX = 0.0 ! ! A43 A(3,17,21) 91.0212 105.3001 109.0136 -DE/DX = 0.0 ! ! A44 A(16,17,18) 107.2881 108.1382 104.5012 -DE/DX = 0.0 ! ! A45 A(16,17,21) 126.3853 129.8117 112.7278 -DE/DX = 0.0 ! ! A46 A(18,17,21) 119.2487 122.05 107.6967 -DE/DX = 0.0 ! ! A47 A(17,18,19) 108.056 107.5459 109.8071 -DE/DX = 0.0 ! ! A48 A(17,18,23) 130.4414 129.7459 128.8538 -DE/DX = 0.0 ! ! A49 A(19,18,23) 121.4913 122.7082 121.3365 -DE/DX = 0.0 ! ! A50 A(10,19,15) 105.0784 96.0581 94.5254 -DE/DX = 0.0 ! ! A51 A(10,19,18) 64.593 98.6168 57.0645 -DE/DX = 0.0 ! ! A52 A(15,19,18) 108.8154 108.6319 111.3848 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 170.1702 179.9981 179.1333 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -35.5919 0.0043 -57.9949 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 67.7195 73.6976 58.5838 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 4.6334 -0.0012 -1.7512 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 158.8714 -179.995 121.1206 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -97.8172 -106.3017 -122.3007 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0037 0.0111 -0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -165.6116 -179.9917 179.0837 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.6189 -179.9895 -179.0905 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0036 0.0076 -0.0051 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) 33.6759 -0.0286 54.9758 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 159.769 123.5321 177.5076 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -86.1072 -123.59 -66.2395 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) -171.2017 179.9774 179.2094 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -45.1087 -56.4619 -58.2589 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 69.0151 56.416 57.9941 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) -67.136 -63.8495 -60.0556 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) 58.957 59.7112 62.4762 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) 173.0808 172.5891 178.7291 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -169.5529 -170.2291 -171.8772 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -58.16 -68.652 -55.5882 -DE/DX = 0.0 ! ! D22 D(1,2,16,20) 70.5721 63.8309 68.3037 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) 69.5178 74.778 65.3865 -DE/DX = 0.0 ! ! D24 D(6,2,16,17) -179.0893 176.3551 -178.3245 -DE/DX = 0.0 ! ! D25 D(6,2,16,20) -50.3572 -51.162 -54.4327 -DE/DX = 0.0 ! ! D26 D(12,2,16,15) -48.7932 -43.6968 -56.0855 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 62.5997 57.8803 60.2035 -DE/DX = 0.0 ! ! D28 D(12,2,16,20) -168.6682 -169.6368 -175.9046 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -170.176 179.9953 -179.1294 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -4.6391 -0.0019 1.7584 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 35.592 0.0009 57.992 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) -158.8711 -179.9962 -121.1202 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) -67.7333 -102.4879 -58.5866 -DE/DX = 0.0 ! ! D34 D(17,3,4,8) 97.8037 77.5149 122.3011 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) -159.79 -123.5854 -177.4825 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) 86.0878 123.5367 66.2669 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) -33.6942 -0.0254 -54.9554 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) 45.0936 56.4201 58.2752 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) -69.0286 -56.4579 -57.9755 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) 171.1894 179.9801 -179.1977 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) -58.974 -29.5108 -62.4545 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) -173.0962 -142.3887 -178.7052 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) 67.1217 94.0492 60.0726 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) 58.1822 53.1415 55.6129 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) 169.5723 163.241 171.8987 -DE/DX = 0.0 ! ! D46 D(4,3,17,21) -70.5543 -76.2744 -68.2776 -DE/DX = 0.0 ! ! D47 D(7,3,17,16) 179.1102 174.5831 178.3476 -DE/DX = 0.0 ! ! D48 D(7,3,17,18) -69.4998 -75.3173 -65.3666 -DE/DX = 0.0 ! ! D49 D(7,3,17,21) 50.3737 45.1673 54.4572 -DE/DX = 0.0 ! ! D50 D(9,3,17,16) -62.5751 -70.1136 -60.1834 -DE/DX = 0.0 ! ! D51 D(9,3,17,18) 48.815 39.986 56.1024 -DE/DX = 0.0 ! ! D52 D(9,3,17,21) 168.6885 160.4705 175.9261 -DE/DX = 0.0 ! ! D53 D(3,9,10,19) 76.0639 53.9149 61.4436 -DE/DX = 0.0 ! ! D54 D(11,9,10,19) -169.1725 169.2285 179.0486 -DE/DX = 0.0 ! ! D55 D(12,9,10,19) -50.6786 -73.0028 -60.0264 -DE/DX = 0.0 ! ! D56 D(3,9,12,2) 0.0131 0.0371 -0.0149 -DE/DX = 0.0 ! ! D57 D(3,9,12,13) -125.6105 -122.7218 -121.7061 -DE/DX = 0.0 ! ! D58 D(3,9,12,14) 118.1854 122.7985 119.9095 -DE/DX = 0.0 ! ! D59 D(10,9,12,2) 125.6424 122.7972 121.6702 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0188 0.0382 -0.021 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.1853 -114.4414 -118.4054 -DE/DX = 0.0 ! ! D62 D(11,9,12,2) -118.1551 -122.7231 -119.9494 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.2213 114.518 118.3594 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0172 0.0383 -0.025 -DE/DX = 0.0 ! ! D65 D(9,10,19,15) 16.0243 24.9755 30.2199 -DE/DX = 0.0 ! ! D66 D(9,10,19,18) -87.9695 -84.9642 -82.3952 -DE/DX = 0.0 ! ! D67 D(19,15,16,2) 106.8685 107.3551 119.1644 -DE/DX = 0.0 ! ! D68 D(19,15,16,17) -4.2667 -0.0136 -0.1721 -DE/DX = 0.0 ! ! D69 D(19,15,16,20) -156.6847 179.9885 -120.2546 -DE/DX = 0.0 ! ! D70 D(22,15,16,2) -71.895 -72.6204 -60.2457 -DE/DX = 0.0 ! ! D71 D(22,15,16,17) 176.9698 -179.9891 -179.5822 -DE/DX = 0.0 ! ! D72 D(22,15,16,20) 24.5518 0.013 60.3353 -DE/DX = 0.0 ! ! D73 D(16,15,19,10) -60.8026 -101.2184 -56.0058 -DE/DX = 0.0 ! ! D74 D(16,15,19,18) 7.0104 0.0135 0.3024 -DE/DX = 0.0 ! ! D75 D(22,15,19,10) 118.0939 78.7592 123.4564 -DE/DX = 0.0 ! ! D76 D(22,15,19,18) -174.0932 179.9911 179.7645 -DE/DX = 0.0 ! ! D77 D(2,16,17,3) -0.0117 2.3651 -0.0157 -DE/DX = 0.0 ! ! D78 D(2,16,17,18) -105.7752 -73.5828 -121.6602 -DE/DX = 0.0 ! ! D79 D(2,16,17,21) 104.3442 106.414 121.6762 -DE/DX = 0.0 ! ! D80 D(15,16,17,3) 105.7639 75.9559 121.6386 -DE/DX = 0.0 ! ! D81 D(15,16,17,18) 0.0004 0.008 -0.0059 -DE/DX = 0.0 ! ! D82 D(15,16,17,21) -149.8802 -179.9952 -116.6696 -DE/DX = 0.0 ! ! D83 D(20,16,17,3) -104.3556 -104.0464 -121.7155 -DE/DX = 0.0 ! ! D84 D(20,16,17,18) 149.8809 -179.9943 116.64 -DE/DX = 0.0 ! ! D85 D(20,16,17,21) 0.0003 0.0025 -0.0236 -DE/DX = 0.0 ! ! D86 D(3,17,18,19) -106.8686 -78.7204 -119.1495 -DE/DX = 0.0 ! ! D87 D(3,17,18,23) 71.8948 101.2742 60.2548 -DE/DX = 0.0 ! ! D88 D(16,17,18,19) 4.266 0.0001 0.1823 -DE/DX = 0.0 ! ! D89 D(16,17,18,23) -176.9705 179.9947 179.5866 -DE/DX = 0.0 ! ! D90 D(21,17,18,19) 156.6848 -179.997 120.2759 -DE/DX = 0.0 ! ! D91 D(21,17,18,23) -24.5518 -0.0024 -60.3198 -DE/DX = 0.0 ! ! D92 D(17,18,19,10) 91.1774 99.415 80.9093 -DE/DX = 0.0 ! ! D93 D(17,18,19,15) -7.0101 -0.0088 -0.3064 -DE/DX = 0.0 ! ! D94 D(23,18,19,10) -87.719 -80.58 -98.5475 -DE/DX = 0.0 ! ! D95 D(23,18,19,15) 174.0936 179.9961 -179.7633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601566 4.183213 -0.857649 2 6 0 -0.428756 3.898016 -1.549869 3 6 0 -0.460917 3.560917 1.163604 4 6 0 -1.618094 4.010168 0.534990 5 1 0 -2.539030 4.302662 -1.396154 6 1 0 -0.439099 3.869888 -2.636918 7 1 0 -0.496538 3.267759 2.210198 8 1 0 -2.568226 3.996875 1.064291 9 6 0 0.888420 4.010159 0.642759 10 1 0 1.678842 3.331483 0.975085 11 1 0 1.104965 4.970582 1.128710 12 6 0 0.906806 4.202098 -0.903652 13 1 0 1.706536 3.622706 -1.373243 14 1 0 1.132182 5.251474 -1.134883 15 6 0 0.830694 1.263932 -1.631293 16 6 0 -0.518545 1.642989 -1.157415 17 6 0 -0.535208 1.470803 0.229743 18 6 0 0.803548 0.983453 0.628387 19 8 0 1.617186 0.969101 -0.511024 20 1 0 -1.360752 1.540746 -1.825915 21 1 0 -1.392683 1.210714 0.832861 22 8 0 1.279101 1.209194 -2.745332 23 8 0 1.225597 0.656751 1.705552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391398 0.000000 3 C 2.402873 2.734522 0.000000 4 C 1.403446 2.402861 1.391417 0.000000 5 H 1.087701 2.154210 3.379512 2.159396 0.000000 6 H 2.148325 1.087462 3.813123 3.386844 2.477196 7 H 3.386862 3.813126 1.087460 2.148344 4.271835 8 H 2.159400 3.379488 2.154223 1.087698 2.479545 9 C 2.912251 2.560303 1.514532 2.508830 3.998767 10 H 3.852978 3.337413 2.160266 3.394714 4.935221 11 H 3.448316 3.267642 2.107216 2.947872 4.483275 12 C 2.508865 1.514526 2.560337 2.912327 3.482306 13 H 3.394635 2.160200 3.337254 3.852875 4.299732 14 H 2.948121 2.107271 3.267872 3.448671 3.800829 15 C 3.877708 2.920829 3.841334 4.269796 4.543590 16 C 2.777685 2.290683 3.011462 3.110752 3.348614 17 C 3.110741 3.011596 2.290457 2.777443 3.831222 18 C 4.269817 3.841621 2.920385 3.877380 5.127255 19 O 4.561911 3.720702 3.720269 4.561718 5.400946 20 H 2.824564 2.549812 3.718605 3.426097 3.033351 21 H 3.425961 3.718623 2.549713 2.824267 3.980297 22 O 4.550426 3.402304 4.882422 5.196124 5.095876 23 O 5.196036 4.882668 3.401796 4.549967 6.089800 6 7 8 9 10 6 H 0.000000 7 H 4.884711 0.000000 8 H 4.271798 2.477217 0.000000 9 C 3.540942 2.219490 3.482280 0.000000 10 H 4.221625 2.502368 4.299802 1.093530 0.000000 11 H 4.216114 2.575663 3.800604 1.097931 1.743440 12 C 2.219467 3.540964 3.998845 1.558386 2.209901 13 H 2.502343 4.221443 4.935096 2.209910 2.366479 14 H 2.575619 4.216328 4.483682 2.181810 2.904680 15 C 3.068332 4.531437 5.127164 3.566008 3.433268 16 C 2.674757 3.739142 3.831181 3.289936 3.496724 17 C 3.739330 2.674462 3.348234 2.940345 2.986584 18 C 4.531876 3.067638 4.543081 3.027930 2.529740 19 O 4.142741 4.142066 5.400621 3.333220 2.791625 20 H 2.632884 4.474332 3.980434 4.153449 4.504606 21 H 4.474361 2.632787 3.032846 3.616140 3.735259 22 O 3.169110 5.652244 6.089854 4.413298 4.301791 23 O 5.652655 3.168245 5.095168 3.533916 2.809485 11 12 13 14 15 11 H 0.000000 12 C 2.181818 0.000000 13 H 2.904897 1.093517 0.000000 14 H 2.281117 1.097930 1.743440 0.000000 15 C 4.629481 3.027883 2.529328 4.029616 0.000000 16 C 4.351440 2.940249 2.986109 3.968195 1.479422 17 C 3.968219 3.289979 3.496522 4.351536 2.317745 18 C 4.029686 3.566158 3.433302 4.629592 2.277182 19 O 4.354647 3.333327 2.791599 4.354670 1.400177 20 H 5.154935 3.615963 3.734666 4.523467 2.217418 21 H 4.523537 4.153493 4.504416 5.155066 3.319382 22 O 5.402459 3.533818 2.808980 4.353752 1.202143 23 O 4.353899 4.413509 4.301996 5.402617 3.414550 16 17 18 19 20 16 C 0.000000 17 C 1.397903 0.000000 18 C 2.317759 1.479424 0.000000 19 O 2.330942 2.330931 1.400168 0.000000 20 H 1.080120 2.216336 3.319393 3.305122 0.000000 21 H 2.216344 1.080121 2.217406 3.305104 2.679372 22 O 2.437455 3.494457 3.414541 2.272461 2.814974 23 O 3.494464 2.437443 1.202142 2.272469 4.465636 21 22 23 21 H 0.000000 22 O 4.465635 0.000000 23 O 2.814934 4.485357 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 -2.333116 0.701460 -0.701356 2 6 0 -1.410702 1.367242 0.099817 3 6 0 -1.410226 -1.367280 0.100135 4 6 0 -2.332853 -0.701986 -0.701230 5 1 0 -2.870553 1.239335 -1.479138 6 1 0 -1.284796 2.442344 -0.004470 7 1 0 -1.283969 -2.442366 -0.003877 8 1 0 -2.870035 -1.240210 -1.478943 9 6 0 -1.034730 -0.778973 1.444272 10 1 0 -0.079961 -1.182901 1.792219 11 1 0 -1.783287 -1.140286 2.161605 12 6 0 -1.034824 0.779413 1.444050 13 1 0 -0.080011 1.183578 1.791560 14 1 0 -1.783213 1.140830 2.161506 15 6 0 1.486311 1.138605 -0.193916 16 6 0 0.413855 0.698940 -1.113276 17 6 0 0.413861 -0.698962 -1.113229 18 6 0 1.486311 -1.138578 -0.193835 19 8 0 2.035965 0.000029 0.407767 20 1 0 0.126805 1.339640 -1.934108 21 1 0 0.126823 -1.339732 -1.934013 22 8 0 1.876963 2.242694 0.077240 23 8 0 1.876931 -2.242663 0.077377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958807 0.8576643 0.6606295 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09948 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60040 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73253 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00647 Alpha virt. eigenvalues -- 1.03242 1.07039 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13320 1.16471 1.17526 1.21530 1.22877 Alpha virt. eigenvalues -- 1.24038 1.27617 1.33207 1.35505 1.38808 Alpha virt. eigenvalues -- 1.38851 1.39708 1.43767 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48138 1.50626 1.51622 1.60111 1.62368 Alpha virt. eigenvalues -- 1.68559 1.70753 1.71615 1.73488 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78513 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85162 1.85175 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95140 1.95990 1.98227 1.98761 Alpha virt. eigenvalues -- 2.04132 2.04614 2.06700 2.09127 2.09853 Alpha virt. eigenvalues -- 2.14602 2.15956 2.22484 2.22932 2.25725 Alpha virt. eigenvalues -- 2.25855 2.28493 2.29266 2.30830 2.36276 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42319 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55808 2.58304 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65992 2.67469 2.69512 2.70050 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82335 2.90362 2.91250 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09371 3.14510 3.23547 Alpha virt. eigenvalues -- 4.04691 4.11119 4.12093 4.20150 4.28983 Alpha virt. eigenvalues -- 4.29799 4.37615 4.39941 4.48851 4.55245 Alpha virt. eigenvalues -- 4.58704 4.73812 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899026 0.538861 -0.039106 0.514822 0.370492 -0.039221 2 C 0.538861 4.979754 -0.022525 -0.039097 -0.048888 0.364985 3 C -0.039106 -0.022525 4.979820 0.538821 0.005577 0.000205 4 C 0.514822 -0.039097 0.538821 4.899108 -0.047985 0.006560 5 H 0.370492 -0.048888 0.005577 -0.047985 0.585946 -0.006821 6 H -0.039221 0.364985 0.000205 0.006560 -0.006821 0.562656 7 H 0.006560 0.000205 0.364982 -0.039218 -0.000125 -0.000003 8 H -0.047981 0.005577 -0.048887 0.370491 -0.006812 -0.000125 9 C -0.029365 -0.033538 0.381304 -0.031819 -0.000144 0.004806 10 H 0.000809 0.001459 -0.031109 0.003526 0.000013 -0.000129 11 H 0.001710 0.001984 -0.038409 -0.006107 -0.000004 -0.000103 12 C -0.031817 0.381309 -0.033531 -0.029370 0.005151 -0.045516 13 H 0.003525 -0.031114 0.001457 0.000809 -0.000168 -0.000897 14 H -0.006103 -0.038405 0.001987 0.001709 -0.000045 -0.000810 15 C 0.000628 -0.001986 -0.000146 0.000411 -0.000021 -0.000329 16 C -0.010261 0.099033 -0.016546 -0.028568 0.000790 -0.011798 17 C -0.028560 -0.016543 0.099061 -0.010276 -0.000162 0.001322 18 C 0.000411 -0.000145 -0.001991 0.000629 0.000006 -0.000007 19 O -0.000002 -0.001344 -0.001347 -0.000002 0.000000 0.000042 20 H -0.004734 -0.010200 0.000915 -0.000017 0.000775 -0.000684 21 H -0.000017 0.000915 -0.010210 -0.004738 -0.000002 -0.000033 22 O 0.000156 -0.000622 0.000013 0.000003 -0.000001 0.002157 23 O 0.000003 0.000013 -0.000624 0.000156 0.000000 0.000000 7 8 9 10 11 12 1 C 0.006560 -0.047981 -0.029365 0.000809 0.001710 -0.031817 2 C 0.000205 0.005577 -0.033538 0.001459 0.001984 0.381309 3 C 0.364982 -0.048887 0.381304 -0.031109 -0.038409 -0.033531 4 C -0.039218 0.370491 -0.031819 0.003526 -0.006107 -0.029370 5 H -0.000125 -0.006812 -0.000144 0.000013 -0.000004 0.005151 6 H -0.000003 -0.000125 0.004806 -0.000129 -0.000103 -0.045516 7 H 0.562634 -0.006820 -0.045511 -0.000899 -0.000809 0.004806 8 H -0.006820 0.585936 0.005150 -0.000168 -0.000045 -0.000144 9 C -0.045511 0.005150 5.081286 0.360086 0.376814 0.321505 10 H -0.000899 -0.000168 0.360086 0.544446 -0.035936 -0.026269 11 H -0.000809 -0.000045 0.376814 -0.035936 0.572289 -0.032827 12 C 0.004806 -0.000144 0.321505 -0.026269 -0.032827 5.081284 13 H -0.000129 0.000013 -0.026267 -0.008526 0.003827 0.360077 14 H -0.000103 -0.000004 -0.032829 0.003826 -0.012211 0.376815 15 C -0.000007 0.000006 0.000600 -0.000193 -0.000058 -0.004080 16 C 0.001323 -0.000162 -0.009486 0.000913 0.000118 -0.004644 17 C -0.011808 0.000790 -0.004654 -0.008215 0.001864 -0.009482 18 C -0.000330 -0.000021 -0.004081 0.007961 0.000185 0.000600 19 O 0.000042 0.000000 0.001223 -0.000003 0.000040 0.001218 20 H -0.000033 -0.000002 0.000096 -0.000021 0.000005 0.000907 21 H -0.000684 0.000777 0.000909 0.000148 -0.000035 0.000096 22 O 0.000000 0.000000 0.000024 -0.000014 -0.000001 -0.003713 23 O 0.002163 -0.000001 -0.003710 0.004247 -0.000021 0.000024 13 14 15 16 17 18 1 C 0.003525 -0.006103 0.000628 -0.010261 -0.028560 0.000411 2 C -0.031114 -0.038405 -0.001986 0.099033 -0.016543 -0.000145 3 C 0.001457 0.001987 -0.000146 -0.016546 0.099061 -0.001991 4 C 0.000809 0.001709 0.000411 -0.028568 -0.010276 0.000629 5 H -0.000168 -0.000045 -0.000021 0.000790 -0.000162 0.000006 6 H -0.000897 -0.000810 -0.000329 -0.011798 0.001322 -0.000007 7 H -0.000129 -0.000103 -0.000007 0.001323 -0.011808 -0.000330 8 H 0.000013 -0.000004 0.000006 -0.000162 0.000790 -0.000021 9 C -0.026267 -0.032829 0.000600 -0.009486 -0.004654 -0.004081 10 H -0.008526 0.003826 -0.000193 0.000913 -0.008215 0.007961 11 H 0.003827 -0.012211 -0.000058 0.000118 0.001864 0.000185 12 C 0.360077 0.376815 -0.004080 -0.004644 -0.009482 0.000600 13 H 0.544449 -0.035938 0.007969 -0.008227 0.000913 -0.000192 14 H -0.035938 0.572291 0.000185 0.001865 0.000118 -0.000058 15 C 0.007969 0.000185 4.324128 0.327346 -0.029124 -0.024536 16 C -0.008227 0.001865 0.327346 5.385454 0.356863 -0.029124 17 C 0.000913 0.000118 -0.029124 0.356863 5.385463 0.327321 18 C -0.000192 -0.000058 -0.024536 -0.029124 0.327321 4.324117 19 O -0.000006 0.000040 0.209099 -0.098229 -0.098225 0.209107 20 H 0.000149 -0.000035 -0.029700 0.365869 -0.031302 0.004090 21 H -0.000021 0.000005 0.004091 -0.031303 0.365871 -0.029700 22 O 0.004255 -0.000021 0.590922 -0.074050 0.003831 -0.000007 23 O -0.000013 -0.000001 -0.000008 0.003832 -0.074054 0.590934 19 20 21 22 23 1 C -0.000002 -0.004734 -0.000017 0.000156 0.000003 2 C -0.001344 -0.010200 0.000915 -0.000622 0.000013 3 C -0.001347 0.000915 -0.010210 0.000013 -0.000624 4 C -0.000002 -0.000017 -0.004738 0.000003 0.000156 5 H 0.000000 0.000775 -0.000002 -0.000001 0.000000 6 H 0.000042 -0.000684 -0.000033 0.002157 0.000000 7 H 0.000042 -0.000033 -0.000684 0.000000 0.002163 8 H 0.000000 -0.000002 0.000777 0.000000 -0.000001 9 C 0.001223 0.000096 0.000909 0.000024 -0.003710 10 H -0.000003 -0.000021 0.000148 -0.000014 0.004247 11 H 0.000040 0.000005 -0.000035 -0.000001 -0.000021 12 C 0.001218 0.000907 0.000096 -0.003713 0.000024 13 H -0.000006 0.000149 -0.000021 0.004255 -0.000013 14 H 0.000040 -0.000035 0.000005 -0.000021 -0.000001 15 C 0.209099 -0.029700 0.004091 0.590922 -0.000008 16 C -0.098229 0.365869 -0.031303 -0.074050 0.003832 17 C -0.098225 -0.031302 0.365871 0.003831 -0.074054 18 C 0.209107 0.004090 -0.029700 -0.000007 0.590934 19 O 8.376161 0.002656 0.002656 -0.063854 -0.063852 20 H 0.002656 0.528277 -0.002775 0.000190 -0.000034 21 H 0.002656 -0.002775 0.528284 -0.000034 0.000190 22 O -0.063854 0.000190 -0.000034 7.998523 -0.000030 23 O -0.063852 -0.000034 0.000190 -0.000030 7.998515 Mulliken charges: 1 1 C -0.099837 2 C -0.129689 3 C -0.129710 4 C -0.099848 5 H 0.142427 6 H 0.163741 7 H 0.163764 8 H 0.142432 9 C -0.312399 10 H 0.184047 11 H 0.167731 12 C -0.312400 13 H 0.184057 14 H 0.167725 15 C 0.624804 16 C -0.221010 17 C -0.221013 18 C 0.624832 19 O -0.475419 20 H 0.175609 21 H 0.175613 22 O -0.457728 23 O -0.457729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042591 2 C 0.034052 3 C 0.034054 4 C 0.042584 9 C 0.039379 12 C 0.039381 15 C 0.624804 16 C -0.045401 17 C -0.045400 18 C 0.624832 19 O -0.475419 22 O -0.457728 23 O -0.457729 APT charges: 1 1 C -0.068591 2 C 0.073291 3 C 0.073176 4 C -0.068550 5 H 0.031952 6 H 0.003931 7 H 0.003967 8 H 0.031959 9 C 0.047668 10 H 0.012520 11 H -0.011306 12 C 0.047668 13 H 0.012532 14 H -0.011304 15 C 1.096900 16 C -0.129849 17 C -0.129676 18 C 1.096854 19 O -0.751411 20 H 0.019738 21 H 0.019718 22 O -0.700603 23 O -0.700585 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036639 2 C 0.077221 3 C 0.077143 4 C -0.036590 9 C 0.048883 12 C 0.048897 15 C 1.096900 16 C -0.110111 17 C -0.109957 18 C 1.096854 19 O -0.751411 22 O -0.700603 23 O -0.700585 Electronic spatial extent (au): = 1897.9244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3049 Y= -0.0003 Z= -1.6315 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4258 YY= -81.7949 ZZ= -68.4206 XY= -0.0006 XZ= -1.7991 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2120 YY= -4.5811 ZZ= 8.7931 XY= -0.0006 XZ= -1.7991 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6053 YYY= -0.0013 ZZZ= 0.8657 XYY= -26.9242 XXY= 0.0008 XXZ= -10.7846 XZZ= 0.2124 YZZ= -0.0005 YYZ= -4.0867 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8646 YYYY= -844.9383 ZZZZ= -410.8825 XXXY= -0.0049 XXXZ= 8.2181 YYYX= -0.0039 YYYZ= 0.0030 ZZZX= 4.2191 ZZZY= -0.0005 XXYY= -374.7122 XXZZ= -253.6007 YYZZ= -189.1890 XXYZ= 0.0028 YYXZ= 0.9348 ZZXY= 0.0004 N-N= 8.141707347233D+02 E-N=-3.055694570671D+03 KE= 6.071046609295D+02 Exact polarizability: 125.192 0.001 122.749 4.413 0.000 86.866 Approx polarizability: 224.834 0.008 242.572 7.538 -0.002 134.569 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -448.4969 -13.9288 -11.7631 0.0008 0.0009 0.0010 Low frequencies --- 3.0620 53.3059 109.0927 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1540890 16.5083551 7.6583434 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 -- -448.4968 53.1902 109.0881 Red. masses -- 7.7837 4.6181 5.9088 Frc consts -- 0.9225 0.0077 0.0414 IR Inten -- 5.5118 0.4097 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.04 -0.09 -0.07 0.12 0.09 -0.05 2 6 0.33 -0.09 -0.18 -0.11 0.04 -0.11 0.26 -0.02 -0.11 3 6 0.33 0.09 -0.18 0.10 0.04 0.11 -0.26 -0.02 0.11 4 6 -0.02 0.06 -0.02 0.04 -0.09 0.07 -0.12 0.09 0.05 5 1 -0.20 0.01 0.15 -0.07 -0.20 -0.12 0.21 0.12 -0.09 6 1 0.19 -0.07 -0.10 -0.17 0.04 -0.21 0.39 -0.03 -0.14 7 1 0.19 0.07 -0.10 0.17 0.04 0.21 -0.39 -0.03 0.14 8 1 -0.20 -0.01 0.15 0.07 -0.20 0.12 -0.21 0.12 0.09 9 6 0.01 0.00 -0.02 0.10 0.19 0.05 -0.07 0.01 0.04 10 1 -0.03 0.01 0.11 0.16 0.34 0.04 -0.07 -0.06 -0.04 11 1 -0.11 -0.03 -0.17 0.18 0.15 0.11 -0.02 0.12 0.15 12 6 0.01 0.00 -0.02 -0.10 0.19 -0.05 0.07 0.01 -0.04 13 1 -0.03 -0.01 0.11 -0.16 0.34 -0.04 0.07 -0.06 0.04 14 1 -0.11 0.03 -0.17 -0.18 0.15 -0.11 0.02 0.12 -0.15 15 6 -0.04 0.01 0.02 -0.01 -0.05 0.09 -0.08 -0.03 0.04 16 6 -0.29 0.08 0.24 0.02 0.02 0.03 -0.05 -0.09 0.00 17 6 -0.29 -0.08 0.24 -0.02 0.02 -0.03 0.05 -0.09 0.00 18 6 -0.04 -0.01 0.02 0.01 -0.05 -0.09 0.08 -0.03 -0.04 19 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 0.02 0.00 20 1 0.12 -0.07 -0.04 0.06 0.06 0.04 0.02 -0.12 -0.05 21 1 0.12 0.07 -0.04 -0.06 0.06 -0.04 -0.02 -0.12 0.05 22 8 0.02 0.00 -0.01 -0.02 -0.07 0.19 -0.24 0.01 0.10 23 8 0.02 0.00 -0.01 0.02 -0.07 -0.19 0.24 0.01 -0.10 4 5 6 A A A Frequencies -- 135.7073 161.6002 181.6173 Red. masses -- 8.0309 6.4373 13.9087 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7004 0.2087 1.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.05 -0.07 0.13 0.08 0.05 0.00 0.03 2 6 0.15 0.00 -0.03 -0.19 0.14 0.17 0.06 0.01 0.01 3 6 0.16 0.00 -0.03 0.19 0.14 -0.17 0.06 -0.01 0.01 4 6 0.08 0.00 0.05 0.07 0.13 -0.08 0.05 0.00 0.03 5 1 0.02 0.00 0.09 -0.12 0.16 0.13 0.04 0.00 0.04 6 1 0.17 -0.01 -0.04 -0.16 0.14 0.17 0.05 0.01 0.01 7 1 0.17 0.01 -0.04 0.16 0.14 -0.17 0.05 -0.01 0.01 8 1 0.02 0.00 0.09 0.12 0.16 -0.13 0.04 0.00 0.04 9 6 0.25 0.00 -0.05 0.00 0.06 -0.06 0.11 0.00 0.00 10 1 0.26 -0.01 -0.10 -0.06 0.05 0.07 0.11 0.01 -0.01 11 1 0.28 0.00 -0.01 -0.13 0.02 -0.22 0.12 0.00 0.01 12 6 0.25 0.00 -0.05 0.00 0.06 0.06 0.11 0.00 0.00 13 1 0.26 0.01 -0.10 0.06 0.05 -0.07 0.11 -0.01 -0.01 14 1 0.28 0.00 -0.01 0.13 0.02 0.22 0.12 0.00 0.01 15 6 -0.12 0.01 -0.02 -0.07 -0.08 -0.07 -0.12 -0.01 0.05 16 6 0.04 0.00 -0.18 0.07 -0.18 -0.10 0.01 0.00 -0.08 17 6 0.04 0.00 -0.18 -0.07 -0.18 0.10 0.01 0.00 -0.08 18 6 -0.12 -0.01 -0.02 0.07 -0.08 0.07 -0.12 0.01 0.05 19 8 -0.14 0.00 -0.01 0.00 -0.05 0.00 -0.58 0.00 0.52 20 1 0.05 0.02 -0.17 -0.07 -0.22 -0.08 0.10 -0.01 -0.12 21 1 0.05 -0.02 -0.17 0.07 -0.22 0.08 0.10 0.01 -0.12 22 8 -0.29 0.02 0.18 -0.21 -0.05 0.00 0.18 -0.05 -0.25 23 8 -0.29 -0.02 0.18 0.21 -0.05 0.00 0.18 0.05 -0.25 7 8 9 A A A Frequencies -- 223.4646 237.9354 364.2221 Red. masses -- 1.8671 3.7386 3.1225 Frc consts -- 0.0549 0.1247 0.2440 IR Inten -- 0.0025 2.1633 2.9990 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 2 6 0.02 0.02 0.02 0.07 0.00 0.09 0.11 -0.02 -0.04 3 6 -0.02 0.02 -0.02 0.07 0.00 0.09 0.11 0.02 -0.04 4 6 -0.04 0.05 0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 5 1 0.09 0.06 -0.06 0.40 0.00 -0.20 -0.22 -0.01 0.22 6 1 0.07 0.01 0.03 0.11 0.00 0.11 0.17 -0.03 -0.08 7 1 -0.07 0.01 -0.03 0.11 0.00 0.11 0.17 0.03 -0.08 8 1 -0.09 0.06 0.06 0.40 0.00 -0.20 -0.22 0.01 0.22 9 6 0.16 -0.02 -0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 10 1 0.32 0.14 -0.30 -0.16 0.01 0.27 -0.21 0.01 0.25 11 1 0.41 -0.22 0.10 -0.22 -0.02 0.04 -0.32 0.00 -0.15 12 6 -0.16 -0.02 0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 13 1 -0.32 0.14 0.30 -0.16 -0.01 0.27 -0.21 -0.01 0.25 14 1 -0.41 -0.22 -0.10 -0.22 0.02 0.04 -0.32 0.00 -0.15 15 6 -0.01 -0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 16 6 -0.02 -0.02 0.01 -0.03 0.00 -0.03 0.09 0.01 -0.14 17 6 0.02 -0.02 -0.01 -0.03 0.00 -0.03 0.09 -0.01 -0.14 18 6 0.01 -0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 19 8 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.05 0.00 -0.02 20 1 -0.02 -0.02 0.02 -0.06 0.01 -0.01 0.11 0.00 -0.15 21 1 0.02 -0.02 -0.02 -0.06 -0.01 -0.01 0.11 0.00 -0.15 22 8 0.00 -0.01 -0.04 -0.07 0.02 -0.06 0.04 -0.02 0.05 23 8 0.00 -0.01 0.04 -0.07 -0.02 -0.06 0.04 0.02 0.05 10 11 12 A A A Frequencies -- 406.8770 414.3037 527.9645 Red. masses -- 9.8425 5.9022 3.6643 Frc consts -- 0.9600 0.5969 0.6018 IR Inten -- 7.9821 0.1986 0.0283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.08 -0.07 0.00 0.10 0.21 -0.13 -0.03 2 6 0.06 0.00 -0.05 0.02 0.02 0.03 -0.01 -0.01 0.14 3 6 0.06 0.00 -0.05 -0.02 0.02 -0.03 0.01 -0.01 -0.14 4 6 -0.06 0.00 0.08 0.07 0.00 -0.10 -0.21 -0.13 0.03 5 1 -0.18 -0.01 0.15 -0.14 0.04 0.18 0.48 -0.07 -0.18 6 1 0.12 -0.01 -0.10 -0.07 0.03 -0.01 -0.03 -0.03 -0.07 7 1 0.12 0.01 -0.10 0.07 0.03 0.01 0.03 -0.03 0.07 8 1 -0.18 0.01 0.15 0.14 0.04 -0.18 -0.48 -0.07 0.18 9 6 -0.04 0.00 -0.03 -0.03 0.10 -0.04 -0.03 0.12 -0.14 10 1 -0.08 0.00 0.08 -0.07 0.06 0.00 -0.09 0.06 -0.06 11 1 -0.12 0.01 -0.11 -0.08 0.12 -0.08 -0.12 0.08 -0.26 12 6 -0.04 0.00 -0.03 0.03 0.10 0.04 0.03 0.12 0.14 13 1 -0.08 0.00 0.08 0.07 0.06 0.00 0.09 0.06 0.06 14 1 -0.12 -0.01 -0.11 0.08 0.12 0.08 0.12 0.08 0.26 15 6 0.07 0.02 0.10 -0.13 -0.07 0.11 0.01 0.01 0.02 16 6 0.18 -0.03 0.09 -0.26 0.02 0.26 0.02 -0.01 0.01 17 6 0.18 0.03 0.09 0.26 0.02 -0.26 -0.02 -0.01 -0.01 18 6 0.07 -0.02 0.10 0.13 -0.07 -0.11 -0.01 0.01 -0.02 19 8 0.21 0.00 0.24 0.00 -0.05 0.00 0.00 0.01 0.00 20 1 0.24 0.01 0.10 -0.22 0.15 0.34 -0.03 0.02 0.06 21 1 0.24 -0.01 0.10 0.22 0.15 -0.34 0.03 0.02 -0.06 22 8 -0.26 0.23 -0.26 -0.03 -0.05 -0.13 0.01 0.01 0.00 23 8 -0.26 -0.23 -0.26 0.03 -0.05 0.13 -0.01 0.01 0.00 13 14 15 A A A Frequencies -- 559.1768 592.3694 601.3706 Red. masses -- 3.5229 6.2089 4.8691 Frc consts -- 0.6490 1.2837 1.0375 IR Inten -- 0.1522 0.1998 10.0591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.21 0.15 0.03 0.18 -0.02 -0.04 0.07 2 6 0.13 -0.06 0.02 0.01 0.33 -0.02 0.05 -0.02 -0.01 3 6 -0.13 -0.06 -0.02 0.01 -0.33 -0.02 -0.05 -0.02 0.01 4 6 0.06 -0.08 -0.21 0.15 -0.03 0.18 0.02 -0.04 -0.07 5 1 -0.21 0.04 0.39 0.04 -0.22 0.08 -0.10 0.00 0.16 6 1 0.00 -0.05 -0.07 0.04 0.32 -0.09 -0.04 -0.01 0.00 7 1 0.00 -0.05 0.07 0.04 -0.32 -0.09 0.04 -0.01 0.00 8 1 0.21 0.04 -0.39 0.04 0.22 0.08 0.10 0.00 -0.16 9 6 -0.01 0.11 -0.08 -0.06 -0.06 -0.20 -0.01 0.02 -0.01 10 1 0.06 0.12 -0.27 -0.10 0.04 0.03 0.03 0.03 -0.10 11 1 0.18 0.07 0.09 -0.14 0.12 -0.20 0.07 0.01 0.06 12 6 0.01 0.11 0.08 -0.06 0.06 -0.20 0.01 0.02 0.01 13 1 -0.06 0.12 0.27 -0.10 -0.04 0.03 -0.03 0.03 0.10 14 1 -0.18 0.07 -0.09 -0.14 -0.12 -0.20 -0.07 0.01 -0.06 15 6 0.03 0.04 -0.06 -0.06 -0.07 0.05 0.15 -0.11 0.10 16 6 0.00 -0.06 -0.06 -0.05 -0.02 0.04 0.21 0.12 0.04 17 6 0.00 -0.06 0.06 -0.05 0.02 0.04 -0.21 0.12 -0.04 18 6 -0.03 0.04 0.06 -0.06 0.07 0.05 -0.15 -0.11 -0.10 19 8 0.00 0.05 0.00 0.04 0.00 -0.02 0.00 -0.13 0.00 20 1 -0.04 -0.16 -0.13 -0.07 0.02 0.09 0.40 0.33 0.13 21 1 0.04 -0.16 0.13 -0.07 -0.02 0.09 -0.40 0.33 -0.13 22 8 0.04 0.00 0.06 0.00 -0.09 -0.02 -0.14 0.06 -0.12 23 8 -0.04 0.00 -0.06 0.00 0.09 -0.02 0.14 0.06 0.12 16 17 18 A A A Frequencies -- 627.5866 708.6838 732.6076 Red. masses -- 9.6944 7.9189 5.8790 Frc consts -- 2.2497 2.3433 1.8591 IR Inten -- 3.0309 26.6676 5.3706 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 0.05 -0.04 0.01 -0.04 0.01 0.02 2 6 -0.02 0.13 0.01 0.03 0.01 0.01 0.00 -0.04 -0.01 3 6 -0.02 -0.13 0.01 -0.03 0.01 -0.01 0.00 0.04 -0.01 4 6 0.06 0.00 0.03 -0.05 -0.04 -0.01 -0.04 -0.01 0.02 5 1 -0.04 -0.07 0.05 0.07 -0.01 0.01 0.23 -0.01 -0.18 6 1 -0.13 0.14 0.05 -0.16 0.04 0.08 0.22 -0.08 -0.15 7 1 -0.13 -0.14 0.05 0.16 0.04 -0.08 0.22 0.08 -0.15 8 1 -0.04 0.07 0.05 -0.07 -0.01 -0.01 0.23 0.01 -0.18 9 6 -0.02 -0.02 -0.07 -0.01 0.00 -0.01 0.03 -0.01 0.02 10 1 -0.01 0.05 -0.03 0.02 0.00 -0.09 -0.01 -0.06 0.06 11 1 0.00 0.03 -0.03 0.06 -0.01 0.05 -0.02 0.03 -0.02 12 6 -0.02 0.02 -0.07 0.01 0.00 0.01 0.03 0.01 0.02 13 1 -0.01 -0.05 -0.03 -0.02 0.00 0.09 -0.01 0.06 0.06 14 1 -0.01 -0.03 -0.03 -0.06 -0.01 -0.05 -0.02 -0.03 -0.02 15 6 0.03 0.35 -0.07 -0.09 -0.04 -0.28 -0.29 0.07 0.28 16 6 0.00 0.05 0.06 -0.13 0.35 -0.15 0.06 -0.02 -0.07 17 6 0.00 -0.05 0.06 0.13 0.35 0.15 0.06 0.02 -0.07 18 6 0.03 -0.35 -0.07 0.09 -0.04 0.28 -0.29 -0.07 0.28 19 8 -0.21 0.00 -0.12 0.00 -0.11 0.00 0.08 0.00 -0.19 20 1 -0.25 -0.22 -0.07 0.01 0.28 -0.26 0.30 -0.01 -0.16 21 1 -0.25 0.22 -0.07 -0.01 0.28 0.26 0.30 0.01 -0.16 22 8 0.10 0.36 0.08 -0.10 -0.17 -0.01 0.09 0.03 -0.05 23 8 0.10 -0.36 0.08 0.10 -0.17 0.01 0.09 -0.03 -0.05 19 20 21 A A A Frequencies -- 744.2883 764.9866 827.1686 Red. masses -- 1.1992 7.0347 1.3152 Frc consts -- 0.3914 2.4255 0.5302 IR Inten -- 54.3682 5.7053 9.2436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.05 -0.04 0.03 -0.03 -0.01 0.00 0.00 2 6 0.00 -0.02 0.00 -0.03 -0.03 0.01 0.01 0.06 -0.03 3 6 0.00 0.02 0.00 0.03 -0.03 -0.01 0.01 -0.06 -0.03 4 6 -0.05 -0.01 0.05 0.04 0.03 0.03 -0.01 0.00 0.00 5 1 0.37 -0.07 -0.30 0.06 -0.02 -0.13 0.01 -0.07 -0.07 6 1 0.38 -0.09 -0.23 0.14 -0.05 -0.05 0.02 0.06 -0.08 7 1 0.38 0.09 -0.23 -0.14 -0.05 0.05 0.02 -0.06 -0.08 8 1 0.37 0.07 -0.30 -0.06 -0.02 0.13 0.01 0.07 -0.07 9 6 -0.01 -0.01 -0.02 0.04 0.01 -0.02 -0.05 -0.04 0.06 10 1 0.02 0.01 -0.07 -0.01 0.02 0.14 0.15 0.21 -0.20 11 1 0.04 -0.01 0.03 -0.05 0.00 -0.12 0.24 -0.28 0.25 12 6 -0.01 0.01 -0.02 -0.04 0.01 0.02 -0.05 0.04 0.06 13 1 0.02 -0.01 -0.07 0.01 0.02 -0.14 0.15 -0.21 -0.21 14 1 0.04 0.01 0.03 0.05 0.00 0.12 0.24 0.28 0.25 15 6 0.03 0.00 -0.03 0.36 -0.04 -0.26 0.01 0.00 -0.01 16 6 -0.01 -0.01 0.02 -0.12 -0.03 0.18 -0.02 0.02 -0.01 17 6 -0.01 0.01 0.02 0.12 -0.03 -0.18 -0.02 -0.02 -0.01 18 6 0.03 0.00 -0.03 -0.36 -0.04 0.26 0.01 0.00 -0.01 19 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 20 1 -0.19 0.01 0.10 -0.30 -0.07 0.23 0.32 -0.08 -0.22 21 1 -0.19 -0.01 0.10 0.30 -0.07 -0.23 0.32 0.08 -0.22 22 8 0.00 0.00 0.01 -0.07 0.05 0.07 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.07 0.05 -0.07 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.1926 838.6308 873.7375 Red. masses -- 2.4898 1.6050 1.4843 Frc consts -- 1.0306 0.6651 0.6676 IR Inten -- 0.5344 0.6095 8.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.05 -0.10 0.04 0.01 0.02 0.01 -0.04 2 6 0.03 -0.09 0.06 -0.02 -0.08 0.01 0.01 0.02 -0.04 3 6 0.03 0.10 0.06 0.02 -0.08 -0.01 0.01 -0.02 -0.04 4 6 0.05 0.01 0.05 0.10 0.04 -0.01 0.02 -0.01 -0.04 5 1 0.02 0.04 0.11 0.16 -0.01 -0.19 -0.28 0.04 0.19 6 1 0.00 -0.07 0.27 0.50 -0.17 -0.26 0.17 -0.01 -0.16 7 1 0.02 0.08 0.26 -0.50 -0.17 0.27 0.17 0.01 -0.16 8 1 0.03 -0.04 0.10 -0.16 -0.01 0.20 -0.28 -0.04 0.19 9 6 -0.10 0.16 -0.12 0.03 0.03 -0.05 -0.02 -0.03 0.05 10 1 0.08 0.42 -0.31 -0.02 0.03 0.09 0.08 0.10 -0.08 11 1 0.19 -0.13 0.04 -0.07 0.04 -0.15 0.11 -0.18 0.12 12 6 -0.10 -0.16 -0.12 -0.03 0.02 0.05 -0.02 0.03 0.05 13 1 0.08 -0.43 -0.31 0.02 0.02 -0.10 0.08 -0.10 -0.08 14 1 0.18 0.13 0.03 0.07 0.04 0.15 0.11 0.18 0.12 15 6 -0.02 0.00 0.02 -0.04 0.02 0.00 -0.03 -0.01 0.02 16 6 0.01 0.00 0.00 0.04 0.03 -0.03 0.07 -0.02 0.04 17 6 0.01 0.00 0.00 -0.04 0.03 0.03 0.07 0.02 0.04 18 6 -0.02 0.00 0.02 0.04 0.02 0.00 -0.03 0.01 0.02 19 8 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.05 0.00 -0.06 20 1 -0.04 0.03 0.04 -0.10 0.08 0.07 -0.35 0.10 0.30 21 1 -0.04 -0.04 0.04 0.10 0.08 -0.07 -0.35 -0.10 0.30 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 25 26 27 A A A Frequencies -- 893.1423 897.7703 910.5046 Red. masses -- 3.7205 3.8614 2.7010 Frc consts -- 1.7486 1.8337 1.3193 IR Inten -- 2.8166 102.0914 17.1024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 2 6 -0.02 -0.01 0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 3 6 -0.02 0.01 0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 4 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 5 1 0.12 -0.01 -0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 6 1 -0.03 -0.01 0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 7 1 -0.03 0.01 0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 8 1 0.12 0.01 -0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 9 6 0.01 0.02 -0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 10 1 -0.04 -0.07 0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 11 1 -0.05 0.10 -0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 12 6 0.01 -0.02 -0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 13 1 -0.04 0.07 0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 14 1 -0.05 -0.10 -0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 15 6 0.02 -0.05 -0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 16 6 0.15 -0.01 0.19 -0.01 0.03 0.02 0.06 0.01 0.02 17 6 0.15 0.01 0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 18 6 0.02 0.05 -0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 19 8 -0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 20 1 0.54 -0.22 -0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 21 1 0.54 0.22 -0.10 -0.46 -0.01 0.18 0.16 0.18 -0.23 22 8 -0.04 -0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 -0.04 0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0421 981.1341 985.6644 Red. masses -- 1.4995 1.7819 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9261 8.9316 1.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.04 -0.04 0.13 0.01 0.04 -0.05 2 6 0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 0.03 0.06 3 6 -0.01 0.08 0.04 0.00 0.09 0.00 -0.04 -0.03 0.06 4 6 -0.01 -0.03 0.01 0.04 -0.04 -0.13 0.01 -0.04 -0.05 5 1 -0.12 -0.11 0.03 0.54 -0.12 -0.34 -0.23 0.11 0.16 6 1 0.05 0.06 -0.15 -0.02 0.09 -0.05 0.52 -0.06 -0.10 7 1 -0.05 0.06 0.15 0.02 0.09 0.05 0.52 0.06 -0.10 8 1 0.12 -0.11 -0.03 -0.54 -0.12 0.34 -0.23 -0.11 0.16 9 6 -0.04 -0.02 -0.02 -0.01 -0.03 0.07 0.01 0.05 -0.01 10 1 -0.01 -0.11 -0.18 0.03 -0.04 -0.05 -0.02 0.00 0.02 11 1 0.04 -0.10 0.03 0.04 -0.07 0.12 -0.01 0.18 0.03 12 6 0.04 -0.02 0.02 0.01 -0.03 -0.07 0.01 -0.05 -0.01 13 1 0.01 -0.11 0.18 -0.03 -0.04 0.05 -0.02 0.00 0.02 14 1 -0.04 -0.10 -0.03 -0.04 -0.07 -0.12 -0.01 -0.18 0.03 15 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 -0.01 16 6 0.08 -0.01 0.01 -0.01 0.00 0.01 -0.03 -0.01 0.01 17 6 -0.08 -0.01 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.01 18 6 0.03 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 0.02 20 1 -0.42 0.22 0.38 0.05 -0.04 -0.04 0.12 -0.17 -0.17 21 1 0.42 0.22 -0.38 -0.05 -0.04 0.04 0.12 0.17 -0.17 22 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1023.5697 1026.6444 1054.1573 Red. masses -- 1.6776 2.5312 1.8296 Frc consts -- 1.0356 1.5719 1.1979 IR Inten -- 3.3611 5.1301 5.8471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.04 -0.11 0.09 -0.05 0.02 -0.01 0.05 2 6 0.04 -0.08 -0.04 0.06 0.12 -0.03 0.08 0.02 -0.06 3 6 -0.04 -0.08 0.04 0.06 -0.12 -0.03 -0.08 0.02 0.06 4 6 0.08 0.06 0.04 -0.11 -0.09 -0.05 -0.02 -0.01 -0.05 5 1 0.19 -0.03 -0.29 0.08 0.04 -0.24 0.05 0.00 0.03 6 1 -0.47 0.01 0.29 0.03 0.17 0.33 -0.21 0.07 0.11 7 1 0.47 0.01 -0.29 0.03 -0.17 0.33 0.21 0.07 -0.11 8 1 -0.19 -0.03 0.29 0.08 -0.04 -0.24 -0.05 0.00 -0.03 9 6 -0.05 0.03 -0.07 0.03 0.14 0.06 0.15 -0.01 -0.01 10 1 -0.03 0.02 -0.14 0.04 0.31 0.25 -0.04 -0.12 0.39 11 1 0.04 0.03 0.03 0.00 0.14 0.02 -0.22 0.06 -0.36 12 6 0.05 0.03 0.07 0.03 -0.14 0.06 -0.15 -0.01 0.01 13 1 0.03 0.02 0.14 0.04 -0.31 0.25 0.04 -0.12 -0.39 14 1 -0.04 0.03 -0.03 0.00 -0.14 0.02 0.22 0.06 0.36 15 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 16 6 0.03 -0.01 0.00 0.02 0.02 -0.01 0.02 0.00 -0.03 17 6 -0.03 -0.01 0.00 0.02 -0.02 -0.01 -0.02 0.00 0.03 18 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.08 0.06 0.10 -0.05 0.17 0.14 -0.20 0.03 0.07 21 1 0.08 0.06 -0.10 -0.05 -0.17 0.14 0.20 0.03 -0.07 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8451 1074.9273 1114.3594 Red. masses -- 1.2654 2.3387 1.7269 Frc consts -- 0.8517 1.5921 1.2635 IR Inten -- 9.0266 17.8955 0.9169 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 0.00 0.02 -0.05 0.10 -0.03 2 6 -0.01 0.00 0.03 0.01 0.00 -0.01 0.05 0.01 0.06 3 6 -0.01 0.00 0.03 -0.01 0.00 0.01 0.05 -0.01 0.06 4 6 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.05 -0.10 -0.03 5 1 -0.04 -0.02 0.03 0.01 0.02 0.04 0.14 0.44 0.07 6 1 0.13 -0.02 -0.03 -0.03 0.01 -0.02 0.08 0.04 0.35 7 1 0.13 0.02 -0.03 0.03 0.01 0.02 0.08 -0.04 0.35 8 1 -0.04 0.02 0.03 -0.01 0.02 -0.04 0.14 -0.44 0.07 9 6 -0.01 -0.02 -0.02 0.03 0.00 0.00 -0.02 -0.11 -0.05 10 1 -0.02 -0.09 -0.06 -0.01 -0.04 0.08 -0.01 -0.15 -0.12 11 1 0.01 0.06 0.03 -0.05 0.02 -0.07 -0.01 -0.27 -0.11 12 6 -0.01 0.02 -0.02 -0.03 0.00 0.00 -0.02 0.11 -0.05 13 1 -0.02 0.09 -0.06 0.01 -0.04 -0.08 -0.01 0.15 -0.12 14 1 0.01 -0.06 0.03 0.05 0.02 0.07 -0.01 0.27 -0.11 15 6 0.03 -0.01 0.01 -0.10 0.08 -0.13 0.00 0.00 0.00 16 6 -0.02 0.08 -0.02 0.07 -0.06 0.13 0.00 0.00 0.00 17 6 -0.02 -0.08 -0.02 -0.07 -0.06 -0.13 0.00 0.00 0.00 18 6 0.03 0.01 0.01 0.10 0.08 0.13 0.00 0.00 0.00 19 8 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 0.29 0.56 0.23 0.60 0.20 0.14 -0.01 -0.02 -0.01 21 1 0.29 -0.56 0.23 -0.60 0.20 -0.14 -0.01 0.02 -0.01 22 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4582 1186.6368 1233.3343 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6782 2.1347 7.9151 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 0.01 0.02 0.01 0.00 0.02 0.01 2 6 -0.05 -0.03 -0.05 -0.02 0.00 -0.01 0.04 0.01 -0.02 3 6 0.05 -0.03 0.05 -0.02 0.00 -0.01 0.04 -0.01 -0.02 4 6 -0.02 0.03 -0.02 0.01 -0.02 0.01 0.00 -0.02 0.01 5 1 0.16 0.35 0.15 0.18 0.40 0.16 0.08 0.19 0.07 6 1 -0.28 -0.05 -0.46 -0.16 -0.02 -0.36 -0.12 0.03 -0.05 7 1 0.28 -0.05 0.47 -0.16 0.02 -0.36 -0.12 -0.03 -0.05 8 1 -0.17 0.36 -0.15 0.18 -0.40 0.16 0.08 -0.19 0.07 9 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.04 0.01 0.00 10 1 -0.01 -0.05 -0.04 0.05 0.27 0.19 -0.06 -0.22 -0.21 11 1 0.00 -0.11 -0.04 -0.02 0.00 -0.04 0.11 0.43 0.36 12 6 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.04 -0.01 0.00 13 1 0.01 -0.05 0.04 0.05 -0.27 0.19 -0.06 0.22 -0.21 14 1 0.00 -0.11 0.04 -0.02 0.00 -0.04 0.11 -0.43 0.36 15 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 18 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 -0.02 -0.02 -0.01 0.07 0.06 0.02 -0.07 -0.04 -0.02 21 1 0.02 -0.02 0.01 0.07 -0.06 0.02 -0.07 0.04 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.6101 1288.9910 1317.1471 Red. masses -- 7.3460 1.0896 2.0472 Frc consts -- 6.9546 1.0667 2.0926 IR Inten -- 296.3102 1.8952 7.0173 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 0.00 -0.01 0.05 0.06 0.05 2 6 -0.04 -0.01 -0.04 -0.02 0.00 0.01 -0.05 0.02 -0.10 3 6 -0.04 0.01 -0.04 0.02 0.00 -0.01 -0.05 -0.02 -0.10 4 6 0.03 -0.02 0.01 0.00 0.00 0.01 0.05 -0.06 0.05 5 1 -0.03 -0.03 0.02 0.02 0.04 0.00 0.09 0.14 0.09 6 1 0.10 -0.02 0.08 0.00 -0.01 -0.03 0.04 0.01 -0.01 7 1 0.10 0.02 0.08 0.00 -0.01 0.03 0.04 -0.01 -0.01 8 1 -0.03 0.03 0.02 -0.02 0.03 0.00 0.09 -0.14 0.09 9 6 0.02 0.03 0.02 0.05 0.00 -0.01 0.01 0.12 0.08 10 1 -0.01 -0.04 0.03 -0.07 -0.43 -0.16 -0.08 -0.42 -0.30 11 1 -0.02 -0.27 -0.16 0.04 0.48 0.21 -0.05 -0.28 -0.19 12 6 0.02 -0.03 0.02 -0.05 0.00 0.01 0.01 -0.12 0.08 13 1 -0.01 0.04 0.03 0.07 -0.43 0.15 -0.08 0.42 -0.30 14 1 -0.02 0.27 -0.16 -0.04 0.48 -0.21 -0.05 0.28 -0.19 15 6 0.29 -0.17 0.28 0.00 0.00 0.00 -0.02 0.02 -0.04 16 6 -0.13 -0.08 -0.10 0.00 0.00 0.01 -0.01 -0.03 0.02 17 6 -0.13 0.08 -0.10 0.00 0.00 -0.01 -0.01 0.03 0.02 18 6 0.29 0.17 0.28 0.00 0.00 0.00 -0.02 -0.02 -0.04 19 8 -0.18 0.00 -0.18 0.00 0.00 0.00 0.01 0.00 0.02 20 1 -0.15 -0.21 -0.21 -0.01 -0.03 -0.02 0.12 0.08 0.06 21 1 -0.15 0.21 -0.21 0.01 -0.03 0.02 0.12 -0.08 0.06 22 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 23 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.3268 1369.9581 1405.9499 Red. masses -- 1.7266 1.3203 1.5946 Frc consts -- 1.8330 1.4599 1.8571 IR Inten -- 1.3365 1.0245 2.1887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.03 0.02 0.01 0.06 0.00 2 6 -0.01 0.00 0.00 0.02 0.01 0.03 0.04 -0.04 0.09 3 6 0.01 0.00 0.00 -0.02 0.01 -0.03 -0.04 -0.04 -0.09 4 6 0.01 0.00 0.00 -0.02 0.03 -0.02 -0.01 0.06 0.00 5 1 0.02 0.03 0.00 -0.11 -0.24 -0.09 -0.20 -0.38 -0.15 6 1 0.00 0.00 -0.02 -0.16 0.01 -0.29 -0.20 -0.05 -0.30 7 1 0.00 0.00 0.02 0.16 0.01 0.29 0.20 -0.05 0.30 8 1 -0.02 0.03 0.00 0.11 -0.24 0.09 0.20 -0.38 0.15 9 6 0.00 0.00 0.00 -0.01 -0.08 -0.06 0.03 0.05 0.09 10 1 -0.01 -0.04 -0.01 0.06 0.34 0.23 -0.01 -0.24 -0.14 11 1 0.01 0.03 0.02 0.04 0.30 0.18 -0.05 -0.19 -0.11 12 6 0.00 0.00 0.00 0.01 -0.08 0.06 -0.03 0.05 -0.09 13 1 0.01 -0.04 0.01 -0.06 0.34 -0.23 0.01 -0.24 0.14 14 1 -0.01 0.03 -0.02 -0.04 0.30 -0.18 0.05 -0.19 0.11 15 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.23 0.58 0.26 0.00 0.01 0.00 0.02 0.00 -0.01 21 1 -0.23 0.58 -0.26 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.2682 1479.2761 1523.9920 Red. masses -- 2.9880 1.9504 1.1303 Frc consts -- 3.6013 2.5147 1.5467 IR Inten -- 19.7215 3.0460 8.9366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 2 6 0.01 0.06 0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 3 6 0.01 -0.06 0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 4 6 -0.03 0.07 -0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 5 1 0.07 0.10 0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 6 1 -0.03 0.03 -0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 7 1 -0.03 -0.03 -0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 8 1 0.07 -0.10 0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 9 6 0.01 0.07 0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 10 1 -0.06 -0.20 -0.13 -0.05 -0.15 -0.14 -0.25 -0.22 0.38 11 1 -0.02 -0.23 -0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 12 6 0.01 -0.07 0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 13 1 -0.06 0.20 -0.13 -0.05 0.15 -0.14 0.25 -0.22 -0.38 14 1 -0.02 0.23 -0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 15 6 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 17 6 0.05 -0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 18 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 -0.17 -0.22 0.07 0.03 0.06 0.00 0.00 0.00 21 1 -0.32 0.17 -0.22 0.07 -0.03 0.06 0.00 0.00 0.00 22 8 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6923 1557.5803 1589.3844 Red. masses -- 1.8625 1.6763 3.1804 Frc consts -- 2.5880 2.3960 4.7336 IR Inten -- 8.6051 0.7825 10.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.15 0.03 0.04 0.13 0.03 0.14 0.11 0.14 2 6 -0.02 -0.05 -0.02 -0.02 -0.05 -0.03 -0.13 -0.08 -0.15 3 6 -0.02 0.05 -0.02 -0.03 0.05 -0.03 0.13 -0.07 0.15 4 6 0.04 -0.15 0.03 0.04 -0.13 0.03 -0.14 0.11 -0.14 5 1 -0.12 -0.15 -0.08 -0.10 -0.13 -0.06 -0.09 -0.42 -0.04 6 1 -0.06 -0.05 -0.02 -0.04 -0.06 -0.02 0.13 -0.09 0.23 7 1 -0.06 0.05 -0.02 -0.04 0.06 -0.02 -0.13 -0.09 -0.23 8 1 -0.12 0.15 -0.08 -0.10 0.13 -0.06 0.09 -0.42 0.04 9 6 0.01 -0.05 0.04 -0.01 0.00 -0.05 -0.02 0.00 -0.02 10 1 0.23 0.24 -0.31 -0.21 -0.13 0.42 0.09 0.04 -0.28 11 1 -0.31 0.26 -0.18 0.32 -0.15 0.25 -0.15 0.10 -0.11 12 6 0.01 0.05 0.04 -0.01 0.00 -0.05 0.02 0.00 0.02 13 1 0.23 -0.24 -0.31 -0.21 0.13 0.42 -0.09 0.04 0.28 14 1 -0.31 -0.26 -0.18 0.32 0.15 0.25 0.15 0.10 0.11 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.08 0.01 0.00 0.07 0.01 -0.01 0.00 0.00 17 6 0.00 -0.08 0.01 0.00 -0.07 0.01 0.01 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.03 -0.08 -0.02 -0.02 -0.06 0.02 0.01 0.00 21 1 -0.04 0.03 -0.08 -0.02 0.02 -0.06 -0.02 0.01 0.00 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.9035 1905.2551 3035.2723 Red. masses -- 12.7125 12.5294 1.0748 Frc consts -- 25.5488 26.7970 5.8340 IR Inten -- 555.1322 253.6536 11.6351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 7 1 -0.04 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 10 1 -0.01 0.02 0.03 -0.01 -0.03 -0.02 0.11 -0.04 0.02 11 1 0.02 0.00 0.02 -0.01 -0.02 -0.01 -0.48 -0.22 0.45 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 13 1 0.01 0.02 -0.03 -0.01 0.03 -0.02 -0.11 -0.04 -0.02 14 1 -0.02 0.00 -0.02 -0.01 0.02 -0.01 0.48 -0.22 -0.45 15 6 0.23 0.50 0.17 0.21 0.53 0.15 0.00 0.00 0.00 16 6 -0.03 -0.05 -0.03 -0.03 -0.04 -0.02 0.00 0.00 0.00 17 6 0.03 -0.05 0.03 -0.03 0.04 -0.02 0.00 0.00 0.00 18 6 -0.23 0.50 -0.17 0.21 -0.53 0.15 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 20 1 0.04 0.11 0.05 0.06 0.12 0.03 0.00 0.00 0.00 21 1 -0.04 0.11 -0.05 0.06 -0.12 0.03 0.00 0.00 0.00 22 8 -0.13 -0.34 -0.09 -0.12 -0.32 -0.08 0.00 0.00 0.00 23 8 0.13 -0.34 0.09 -0.12 0.32 -0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4313 3102.2364 3115.5113 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1823 6.2504 IR Inten -- 28.7455 3.3897 9.6808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 7 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.02 0.04 -0.06 0.02 -0.01 -0.06 0.02 -0.01 10 1 -0.17 0.06 -0.04 0.62 -0.25 0.21 0.60 -0.24 0.21 11 1 0.47 0.21 -0.44 0.06 0.04 -0.07 0.11 0.06 -0.12 12 6 -0.03 0.02 0.04 0.06 0.02 0.01 -0.06 -0.02 -0.01 13 1 -0.17 -0.06 -0.04 -0.61 -0.25 -0.21 0.60 0.25 0.21 14 1 0.47 -0.21 -0.44 -0.06 0.04 0.07 0.11 -0.06 -0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7161 3184.7938 3195.2542 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5046 6.5729 IR Inten -- 1.0187 7.2245 15.7556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.02 -0.02 0.03 0.01 -0.01 0.02 2 6 0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 3 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 4 6 0.03 0.03 0.04 0.02 0.02 0.03 -0.01 -0.01 -0.02 5 1 0.32 -0.32 0.46 -0.24 0.24 -0.34 -0.15 0.14 -0.21 6 1 0.03 0.29 -0.03 -0.06 -0.50 0.05 0.08 0.63 -0.06 7 1 -0.03 0.29 0.03 -0.06 0.50 0.05 -0.08 0.63 0.06 8 1 -0.32 -0.32 -0.46 -0.24 -0.24 -0.35 0.14 0.14 0.21 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7709 3266.1804 3279.3039 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8491 6.9618 IR Inten -- 13.3783 1.4663 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.06 -0.48 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 -0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 17 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 0.20 -0.42 0.53 0.20 -0.42 0.53 21 1 0.00 0.00 0.00 -0.20 -0.42 -0.53 0.20 0.42 0.53 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.131492104.251322731.85094 X 1.00000 -0.00001 -0.00014 Y 0.00001 1.00000 0.00001 Z 0.00014 -0.00001 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) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19588 0.85766 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475998.7 (Joules/Mol) 113.76641 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 156.95 195.25 232.51 261.31 (Kelvin) 321.52 342.34 524.03 585.40 596.09 759.62 804.53 852.29 865.24 902.96 1019.64 1054.06 1070.86 1100.64 1190.11 1205.97 1206.60 1257.11 1285.03 1291.69 1310.01 1376.97 1411.63 1418.15 1472.69 1477.11 1516.70 1537.83 1546.58 1603.31 1699.85 1707.30 1774.49 1823.81 1854.57 1895.08 1931.31 1971.06 2022.85 2057.83 2128.35 2192.68 2209.52 2241.01 2286.77 2657.28 2741.23 4367.07 4391.76 4463.42 4482.52 4566.26 4582.20 4597.25 4606.63 4699.30 4718.18 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487662 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.072 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.844 28.094 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192129D-66 -66.716408 -153.620206 Total V=0 0.472992D+17 16.674854 38.395271 Vib (Bot) 0.195114D-80 -80.709711 -185.840977 Vib (Bot) 1 0.388525D+01 0.589419 1.357188 Vib (Bot) 2 0.187785D+01 0.273661 0.630128 Vib (Bot) 3 0.150005D+01 0.176105 0.405498 Vib (Bot) 4 0.125040D+01 0.097051 0.223467 Vib (Bot) 5 0.110528D+01 0.043473 0.100100 Vib (Bot) 6 0.883874D+00 -0.053610 -0.123441 Vib (Bot) 7 0.824865D+00 -0.083617 -0.192535 Vib (Bot) 8 0.501818D+00 -0.299453 -0.689517 Vib (Bot) 9 0.435843D+00 -0.360669 -0.830472 Vib (Bot) 10 0.425656D+00 -0.370941 -0.854124 Vib (Bot) 11 0.303490D+00 -0.517856 -1.192406 Vib (Bot) 12 0.278171D+00 -0.555687 -1.279518 Vib (Bot) 13 0.254048D+00 -0.595084 -1.370231 Vib (Bot) 14 0.247949D+00 -0.605638 -1.394532 Vib (V=0) 0.480343D+03 2.681551 6.174500 Vib (V=0) 1 0.441729D+01 0.645156 1.485527 Vib (V=0) 2 0.244328D+01 0.387973 0.893340 Vib (V=0) 3 0.208119D+01 0.318311 0.732938 Vib (V=0) 4 0.184667D+01 0.266389 0.613382 Vib (V=0) 5 0.171311D+01 0.233786 0.538313 Vib (V=0) 6 0.151550D+01 0.180555 0.415743 Vib (V=0) 7 0.146457D+01 0.165711 0.381564 Vib (V=0) 8 0.120839D+01 0.082208 0.189292 Vib (V=0) 9 0.116329D+01 0.065690 0.151256 Vib (V=0) 10 0.115665D+01 0.063200 0.145524 Vib (V=0) 11 0.108490D+01 0.035389 0.081486 Vib (V=0) 12 0.107217D+01 0.030264 0.069685 Vib (V=0) 13 0.106084D+01 0.025650 0.059060 Vib (V=0) 14 0.105810D+01 0.024528 0.056477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105436D+07 6.022987 13.868441 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006702 -0.000004203 0.000002845 2 6 0.000006221 0.000000977 -0.000004350 3 6 -0.000008350 -0.000000279 -0.000003515 4 6 0.000004500 -0.000000380 0.000001292 5 1 -0.000000696 -0.000004340 -0.000000227 6 1 -0.000001407 -0.000001195 0.000000014 7 1 -0.000000440 0.000000274 0.000000246 8 1 -0.000001987 -0.000001336 0.000000178 9 6 0.000003077 -0.000000528 0.000003204 10 1 -0.000005398 0.000001767 -0.000001577 11 1 -0.000001793 0.000001853 -0.000001123 12 6 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000408,-0.00000344,-0.00000048,0.00000371,-0.00000124,0.00000072,0.000 00108,-0.00000433,0.00000102,0.00000059,0.00000557,0.00000087,-0.00000 388,-0.00000418,-0.00000046,-0.00000409,0.00000104,0.00000074,-0.00000 359,0.00000064,-0.00000295,-0.00000207,0.00000124,0.00000068,-0.000001 59,0.00000173,0.00000074,-0.00000089,-0.00000176,-0.00000031,-0.000003 64,-0.00000077,-0.00000011\\\@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 8 hours 33 minutes 5.9 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 18:15:27 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6015663953,4.1832128787,-0.8576493055 C,0,-0.4287563,3.8980158773,-1.5498693871 C,0,-0.4609166348,3.560917424,1.1636042093 C,0,-1.6180940198,4.0101679543,0.5349899599 H,0,-2.539029923,4.3026621445,-1.3961537089 H,0,-0.4390986263,3.869888178,-2.6369183077 H,0,-0.4965384991,3.2677587181,2.2101983851 H,0,-2.5682263814,3.9968747039,1.0642907438 C,0,0.8884202994,4.0101594663,0.6427594927 H,0,1.6788421836,3.331483183,0.9750848443 H,0,1.1049649619,4.9705823292,1.1287098732 C,0,0.9068058217,4.2020983146,-0.9036516317 H,0,1.7065359198,3.6227058959,-1.37324348 H,0,1.1321818635,5.251473859,-1.1348828345 C,0,0.8306944961,1.26393226,-1.6312929856 C,0,-0.5185447812,1.6429887877,-1.1574149242 C,0,-0.5352083736,1.4708033083,0.2297427424 C,0,0.803548175,0.983453365,0.6283870356 O,0,1.617185563,0.9691006815,-0.5110240905 H,0,-1.3607523205,1.5407455547,-1.8259150005 H,0,-1.3926829225,1.2107137487,0.8328614383 O,0,1.2791011195,1.2091937135,-2.7453318276 O,0,1.2255966441,0.6567511936,1.705552299 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4034 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5145 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2907 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3914 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5145 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.2905 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5584 calculate D2E/DX2 analytically ! ! R15 R(10,19) 2.7916 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0935 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4794 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4002 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.2021 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3979 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0801 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4794 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0801 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4002 calculate D2E/DX2 analytically ! ! R26 R(18,23) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5759 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1775 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.6476 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.6431 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.3322 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 94.7902 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 116.1101 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 98.3619 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 99.1556 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.6434 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.3278 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 94.7873 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 116.1117 calculate D2E/DX2 analytically ! ! A14 A(7,3,17) 98.3566 calculate D2E/DX2 analytically ! ! A15 A(9,3,17) 99.1697 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5756 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.6481 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.1773 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.8164 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 106.438 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.8488 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.4163 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6835 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2165 calculate D2E/DX2 analytically ! ! A25 A(9,10,19) 110.3318 calculate D2E/DX2 analytically ! ! A26 A(2,12,9) 112.8468 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 110.8123 calculate D2E/DX2 analytically ! ! A28 A(2,12,14) 106.4426 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 111.6849 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.2159 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.4172 calculate D2E/DX2 analytically ! ! A32 A(16,15,19) 108.0563 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 130.4427 calculate D2E/DX2 analytically ! ! A34 A(19,15,22) 121.4896 calculate D2E/DX2 analytically ! ! A35 A(2,16,15) 99.3001 calculate D2E/DX2 analytically ! ! A36 A(2,16,17) 106.9618 calculate D2E/DX2 analytically ! ! A37 A(2,16,20) 91.0149 calculate D2E/DX2 analytically ! ! A38 A(15,16,17) 107.2873 calculate D2E/DX2 analytically ! ! A39 A(15,16,20) 119.2501 calculate D2E/DX2 analytically ! ! A40 A(17,16,20) 126.3845 calculate D2E/DX2 analytically ! ! A41 A(3,17,16) 106.9656 calculate D2E/DX2 analytically ! ! A42 A(3,17,18) 99.2876 calculate D2E/DX2 analytically ! ! A43 A(3,17,21) 91.0212 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 107.2881 calculate D2E/DX2 analytically ! ! A45 A(16,17,21) 126.3853 calculate D2E/DX2 analytically ! ! A46 A(18,17,21) 119.2487 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 108.056 calculate D2E/DX2 analytically ! ! A48 A(17,18,23) 130.4414 calculate D2E/DX2 analytically ! ! A49 A(19,18,23) 121.4913 calculate D2E/DX2 analytically ! ! A50 A(10,19,15) 105.0784 calculate D2E/DX2 analytically ! ! A51 A(10,19,18) 64.593 calculate D2E/DX2 analytically ! ! A52 A(15,19,18) 108.8154 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 170.1702 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -35.5919 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 67.7195 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 4.6334 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 158.8714 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -97.8172 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0037 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -165.6116 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.6189 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0036 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) 33.6759 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 159.769 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -86.1072 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,9) -171.2017 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,13) -45.1087 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,14) 69.0151 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) -67.136 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) 58.957 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) 173.0808 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) -169.5529 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -58.16 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,20) 70.5721 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,15) 69.5178 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,17) -179.0893 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,20) -50.3572 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,15) -48.7932 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 62.5997 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,20) -168.6682 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -170.176 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -4.6391 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 35.592 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,8) -158.8711 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) -67.7333 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,8) 97.8037 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -159.79 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) 86.0878 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) -33.6942 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) 45.0936 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) -69.0286 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) 171.1894 calculate D2E/DX2 analytically ! ! D41 D(17,3,9,10) -58.974 calculate D2E/DX2 analytically ! ! D42 D(17,3,9,11) -173.0962 calculate D2E/DX2 analytically ! ! D43 D(17,3,9,12) 67.1217 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,16) 58.1822 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,18) 169.5723 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,21) -70.5543 calculate D2E/DX2 analytically ! ! D47 D(7,3,17,16) 179.1102 calculate D2E/DX2 analytically ! ! D48 D(7,3,17,18) -69.4998 calculate D2E/DX2 analytically ! ! D49 D(7,3,17,21) 50.3737 calculate D2E/DX2 analytically ! ! D50 D(9,3,17,16) -62.5751 calculate D2E/DX2 analytically ! ! D51 D(9,3,17,18) 48.815 calculate D2E/DX2 analytically ! ! D52 D(9,3,17,21) 168.6885 calculate D2E/DX2 analytically ! ! D53 D(3,9,10,19) 76.0639 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,19) -169.1725 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,19) -50.6786 calculate D2E/DX2 analytically ! ! D56 D(3,9,12,2) 0.0131 calculate D2E/DX2 analytically ! ! D57 D(3,9,12,13) -125.6105 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,14) 118.1854 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,2) 125.6424 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0188 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.1853 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,2) -118.1551 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.2213 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0172 calculate D2E/DX2 analytically ! ! D65 D(9,10,19,15) 16.0243 calculate D2E/DX2 analytically ! ! D66 D(9,10,19,18) -87.9695 calculate D2E/DX2 analytically ! ! D67 D(19,15,16,2) 106.8685 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,17) -4.2667 calculate D2E/DX2 analytically ! ! D69 D(19,15,16,20) -156.6847 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,2) -71.895 calculate D2E/DX2 analytically ! ! D71 D(22,15,16,17) 176.9698 calculate D2E/DX2 analytically ! ! D72 D(22,15,16,20) 24.5518 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,10) -60.8026 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,18) 7.0104 calculate D2E/DX2 analytically ! ! D75 D(22,15,19,10) 118.0939 calculate D2E/DX2 analytically ! ! D76 D(22,15,19,18) -174.0932 calculate D2E/DX2 analytically ! ! D77 D(2,16,17,3) -0.0117 calculate D2E/DX2 analytically ! ! D78 D(2,16,17,18) -105.7752 calculate D2E/DX2 analytically ! ! D79 D(2,16,17,21) 104.3442 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,3) 105.7639 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,18) 0.0004 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,21) -149.8802 calculate D2E/DX2 analytically ! ! D83 D(20,16,17,3) -104.3556 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,18) 149.8809 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) 0.0003 calculate D2E/DX2 analytically ! ! D86 D(3,17,18,19) -106.8686 calculate D2E/DX2 analytically ! ! D87 D(3,17,18,23) 71.8948 calculate D2E/DX2 analytically ! ! D88 D(16,17,18,19) 4.266 calculate D2E/DX2 analytically ! ! D89 D(16,17,18,23) -176.9705 calculate D2E/DX2 analytically ! ! D90 D(21,17,18,19) 156.6848 calculate D2E/DX2 analytically ! ! D91 D(21,17,18,23) -24.5518 calculate D2E/DX2 analytically ! ! D92 D(17,18,19,10) 91.1774 calculate D2E/DX2 analytically ! ! D93 D(17,18,19,15) -7.0101 calculate D2E/DX2 analytically ! ! D94 D(23,18,19,10) -87.719 calculate D2E/DX2 analytically ! ! D95 D(23,18,19,15) 174.0936 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 -1.601566 4.183213 -0.857649 2 6 0 -0.428756 3.898016 -1.549869 3 6 0 -0.460917 3.560917 1.163604 4 6 0 -1.618094 4.010168 0.534990 5 1 0 -2.539030 4.302662 -1.396154 6 1 0 -0.439099 3.869888 -2.636918 7 1 0 -0.496538 3.267759 2.210198 8 1 0 -2.568226 3.996875 1.064291 9 6 0 0.888420 4.010159 0.642759 10 1 0 1.678842 3.331483 0.975085 11 1 0 1.104965 4.970582 1.128710 12 6 0 0.906806 4.202098 -0.903652 13 1 0 1.706536 3.622706 -1.373243 14 1 0 1.132182 5.251474 -1.134883 15 6 0 0.830694 1.263932 -1.631293 16 6 0 -0.518545 1.642989 -1.157415 17 6 0 -0.535208 1.470803 0.229743 18 6 0 0.803548 0.983453 0.628387 19 8 0 1.617186 0.969101 -0.511024 20 1 0 -1.360752 1.540746 -1.825915 21 1 0 -1.392683 1.210714 0.832861 22 8 0 1.279101 1.209194 -2.745332 23 8 0 1.225597 0.656751 1.705552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391398 0.000000 3 C 2.402873 2.734522 0.000000 4 C 1.403446 2.402861 1.391417 0.000000 5 H 1.087701 2.154210 3.379512 2.159396 0.000000 6 H 2.148325 1.087462 3.813123 3.386844 2.477196 7 H 3.386862 3.813126 1.087460 2.148344 4.271835 8 H 2.159400 3.379488 2.154223 1.087698 2.479545 9 C 2.912251 2.560303 1.514532 2.508830 3.998767 10 H 3.852978 3.337413 2.160266 3.394714 4.935221 11 H 3.448316 3.267642 2.107216 2.947872 4.483275 12 C 2.508865 1.514526 2.560337 2.912327 3.482306 13 H 3.394635 2.160200 3.337254 3.852875 4.299732 14 H 2.948121 2.107271 3.267872 3.448671 3.800829 15 C 3.877708 2.920829 3.841334 4.269796 4.543590 16 C 2.777685 2.290683 3.011462 3.110752 3.348614 17 C 3.110741 3.011596 2.290457 2.777443 3.831222 18 C 4.269817 3.841621 2.920385 3.877380 5.127255 19 O 4.561911 3.720702 3.720269 4.561718 5.400946 20 H 2.824564 2.549812 3.718605 3.426097 3.033351 21 H 3.425961 3.718623 2.549713 2.824267 3.980297 22 O 4.550426 3.402304 4.882422 5.196124 5.095876 23 O 5.196036 4.882668 3.401796 4.549967 6.089800 6 7 8 9 10 6 H 0.000000 7 H 4.884711 0.000000 8 H 4.271798 2.477217 0.000000 9 C 3.540942 2.219490 3.482280 0.000000 10 H 4.221625 2.502368 4.299802 1.093530 0.000000 11 H 4.216114 2.575663 3.800604 1.097931 1.743440 12 C 2.219467 3.540964 3.998845 1.558386 2.209901 13 H 2.502343 4.221443 4.935096 2.209910 2.366479 14 H 2.575619 4.216328 4.483682 2.181810 2.904680 15 C 3.068332 4.531437 5.127164 3.566008 3.433268 16 C 2.674757 3.739142 3.831181 3.289936 3.496724 17 C 3.739330 2.674462 3.348234 2.940345 2.986584 18 C 4.531876 3.067638 4.543081 3.027930 2.529740 19 O 4.142741 4.142066 5.400621 3.333220 2.791625 20 H 2.632884 4.474332 3.980434 4.153449 4.504606 21 H 4.474361 2.632787 3.032846 3.616140 3.735259 22 O 3.169110 5.652244 6.089854 4.413298 4.301791 23 O 5.652655 3.168245 5.095168 3.533916 2.809485 11 12 13 14 15 11 H 0.000000 12 C 2.181818 0.000000 13 H 2.904897 1.093517 0.000000 14 H 2.281117 1.097930 1.743440 0.000000 15 C 4.629481 3.027883 2.529328 4.029616 0.000000 16 C 4.351440 2.940249 2.986109 3.968195 1.479422 17 C 3.968219 3.289979 3.496522 4.351536 2.317745 18 C 4.029686 3.566158 3.433302 4.629592 2.277182 19 O 4.354647 3.333327 2.791599 4.354670 1.400177 20 H 5.154935 3.615963 3.734666 4.523467 2.217418 21 H 4.523537 4.153493 4.504416 5.155066 3.319382 22 O 5.402459 3.533818 2.808980 4.353752 1.202143 23 O 4.353899 4.413509 4.301996 5.402617 3.414550 16 17 18 19 20 16 C 0.000000 17 C 1.397903 0.000000 18 C 2.317759 1.479424 0.000000 19 O 2.330942 2.330931 1.400168 0.000000 20 H 1.080120 2.216336 3.319393 3.305122 0.000000 21 H 2.216344 1.080121 2.217406 3.305104 2.679372 22 O 2.437455 3.494457 3.414541 2.272461 2.814974 23 O 3.494464 2.437443 1.202142 2.272469 4.465636 21 22 23 21 H 0.000000 22 O 4.465635 0.000000 23 O 2.814934 4.485357 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 -2.333116 0.701460 -0.701356 2 6 0 -1.410702 1.367242 0.099817 3 6 0 -1.410226 -1.367280 0.100135 4 6 0 -2.332853 -0.701986 -0.701230 5 1 0 -2.870553 1.239335 -1.479138 6 1 0 -1.284796 2.442344 -0.004470 7 1 0 -1.283969 -2.442366 -0.003877 8 1 0 -2.870035 -1.240210 -1.478943 9 6 0 -1.034730 -0.778973 1.444272 10 1 0 -0.079961 -1.182901 1.792219 11 1 0 -1.783287 -1.140286 2.161605 12 6 0 -1.034824 0.779413 1.444050 13 1 0 -0.080011 1.183578 1.791560 14 1 0 -1.783213 1.140830 2.161506 15 6 0 1.486311 1.138605 -0.193916 16 6 0 0.413855 0.698940 -1.113276 17 6 0 0.413861 -0.698962 -1.113229 18 6 0 1.486311 -1.138578 -0.193835 19 8 0 2.035965 0.000029 0.407767 20 1 0 0.126805 1.339640 -1.934108 21 1 0 0.126823 -1.339732 -1.934013 22 8 0 1.876963 2.242694 0.077240 23 8 0 1.876931 -2.242663 0.077377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958807 0.8576643 0.6606295 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1707347233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310956 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.13D-12 4.05D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.45D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09948 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60040 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73253 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00647 Alpha virt. eigenvalues -- 1.03242 1.07039 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13320 1.16471 1.17526 1.21530 1.22877 Alpha virt. eigenvalues -- 1.24038 1.27617 1.33207 1.35505 1.38808 Alpha virt. eigenvalues -- 1.38851 1.39708 1.43767 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48138 1.50626 1.51622 1.60111 1.62368 Alpha virt. eigenvalues -- 1.68559 1.70753 1.71615 1.73488 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78513 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85162 1.85175 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95140 1.95990 1.98227 1.98761 Alpha virt. eigenvalues -- 2.04132 2.04614 2.06700 2.09127 2.09853 Alpha virt. eigenvalues -- 2.14602 2.15956 2.22484 2.22932 2.25725 Alpha virt. eigenvalues -- 2.25855 2.28493 2.29266 2.30830 2.36276 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42319 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55808 2.58304 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65992 2.67469 2.69512 2.70050 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82335 2.90362 2.91250 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09371 3.14510 3.23547 Alpha virt. eigenvalues -- 4.04691 4.11119 4.12093 4.20150 4.28983 Alpha virt. eigenvalues -- 4.29799 4.37615 4.39941 4.48851 4.55245 Alpha virt. eigenvalues -- 4.58704 4.73812 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899026 0.538861 -0.039106 0.514822 0.370492 -0.039221 2 C 0.538861 4.979754 -0.022525 -0.039097 -0.048888 0.364985 3 C -0.039106 -0.022525 4.979821 0.538821 0.005577 0.000205 4 C 0.514822 -0.039097 0.538821 4.899107 -0.047985 0.006560 5 H 0.370492 -0.048888 0.005577 -0.047985 0.585946 -0.006821 6 H -0.039221 0.364985 0.000205 0.006560 -0.006821 0.562656 7 H 0.006560 0.000205 0.364982 -0.039218 -0.000125 -0.000003 8 H -0.047981 0.005577 -0.048887 0.370491 -0.006812 -0.000125 9 C -0.029365 -0.033538 0.381304 -0.031819 -0.000144 0.004806 10 H 0.000809 0.001459 -0.031109 0.003526 0.000013 -0.000129 11 H 0.001710 0.001984 -0.038409 -0.006107 -0.000004 -0.000103 12 C -0.031817 0.381309 -0.033531 -0.029370 0.005151 -0.045516 13 H 0.003525 -0.031114 0.001457 0.000809 -0.000168 -0.000897 14 H -0.006103 -0.038405 0.001987 0.001709 -0.000045 -0.000810 15 C 0.000628 -0.001986 -0.000146 0.000411 -0.000021 -0.000329 16 C -0.010261 0.099033 -0.016546 -0.028568 0.000790 -0.011798 17 C -0.028560 -0.016543 0.099061 -0.010276 -0.000162 0.001322 18 C 0.000411 -0.000145 -0.001991 0.000629 0.000006 -0.000007 19 O -0.000002 -0.001344 -0.001347 -0.000002 0.000000 0.000042 20 H -0.004734 -0.010200 0.000915 -0.000017 0.000775 -0.000684 21 H -0.000017 0.000915 -0.010210 -0.004738 -0.000002 -0.000033 22 O 0.000156 -0.000622 0.000013 0.000003 -0.000001 0.002157 23 O 0.000003 0.000013 -0.000624 0.000156 0.000000 0.000000 7 8 9 10 11 12 1 C 0.006560 -0.047981 -0.029365 0.000809 0.001710 -0.031817 2 C 0.000205 0.005577 -0.033538 0.001459 0.001984 0.381309 3 C 0.364982 -0.048887 0.381304 -0.031109 -0.038409 -0.033531 4 C -0.039218 0.370491 -0.031819 0.003526 -0.006107 -0.029370 5 H -0.000125 -0.006812 -0.000144 0.000013 -0.000004 0.005151 6 H -0.000003 -0.000125 0.004806 -0.000129 -0.000103 -0.045516 7 H 0.562634 -0.006820 -0.045511 -0.000899 -0.000809 0.004806 8 H -0.006820 0.585936 0.005150 -0.000168 -0.000045 -0.000144 9 C -0.045511 0.005150 5.081287 0.360086 0.376814 0.321505 10 H -0.000899 -0.000168 0.360086 0.544446 -0.035936 -0.026269 11 H -0.000809 -0.000045 0.376814 -0.035936 0.572289 -0.032827 12 C 0.004806 -0.000144 0.321505 -0.026269 -0.032827 5.081284 13 H -0.000129 0.000013 -0.026267 -0.008526 0.003827 0.360077 14 H -0.000103 -0.000004 -0.032829 0.003826 -0.012211 0.376815 15 C -0.000007 0.000006 0.000600 -0.000193 -0.000058 -0.004080 16 C 0.001323 -0.000162 -0.009486 0.000913 0.000118 -0.004644 17 C -0.011808 0.000790 -0.004654 -0.008215 0.001864 -0.009482 18 C -0.000330 -0.000021 -0.004081 0.007961 0.000185 0.000600 19 O 0.000042 0.000000 0.001223 -0.000003 0.000040 0.001218 20 H -0.000033 -0.000002 0.000096 -0.000021 0.000005 0.000907 21 H -0.000684 0.000777 0.000909 0.000148 -0.000035 0.000096 22 O 0.000000 0.000000 0.000024 -0.000014 -0.000001 -0.003713 23 O 0.002163 -0.000001 -0.003710 0.004247 -0.000021 0.000024 13 14 15 16 17 18 1 C 0.003525 -0.006103 0.000628 -0.010261 -0.028560 0.000411 2 C -0.031114 -0.038405 -0.001986 0.099033 -0.016543 -0.000145 3 C 0.001457 0.001987 -0.000146 -0.016546 0.099061 -0.001991 4 C 0.000809 0.001709 0.000411 -0.028568 -0.010276 0.000629 5 H -0.000168 -0.000045 -0.000021 0.000790 -0.000162 0.000006 6 H -0.000897 -0.000810 -0.000329 -0.011798 0.001322 -0.000007 7 H -0.000129 -0.000103 -0.000007 0.001323 -0.011808 -0.000330 8 H 0.000013 -0.000004 0.000006 -0.000162 0.000790 -0.000021 9 C -0.026267 -0.032829 0.000600 -0.009486 -0.004654 -0.004081 10 H -0.008526 0.003826 -0.000193 0.000913 -0.008215 0.007961 11 H 0.003827 -0.012211 -0.000058 0.000118 0.001864 0.000185 12 C 0.360077 0.376815 -0.004080 -0.004644 -0.009482 0.000600 13 H 0.544449 -0.035938 0.007969 -0.008227 0.000913 -0.000192 14 H -0.035938 0.572291 0.000185 0.001865 0.000118 -0.000058 15 C 0.007969 0.000185 4.324129 0.327346 -0.029124 -0.024536 16 C -0.008227 0.001865 0.327346 5.385455 0.356863 -0.029124 17 C 0.000913 0.000118 -0.029124 0.356863 5.385463 0.327321 18 C -0.000192 -0.000058 -0.024536 -0.029124 0.327321 4.324117 19 O -0.000006 0.000040 0.209098 -0.098229 -0.098225 0.209107 20 H 0.000149 -0.000035 -0.029700 0.365869 -0.031302 0.004090 21 H -0.000021 0.000005 0.004091 -0.031303 0.365871 -0.029700 22 O 0.004255 -0.000021 0.590922 -0.074050 0.003831 -0.000007 23 O -0.000013 -0.000001 -0.000008 0.003832 -0.074054 0.590934 19 20 21 22 23 1 C -0.000002 -0.004734 -0.000017 0.000156 0.000003 2 C -0.001344 -0.010200 0.000915 -0.000622 0.000013 3 C -0.001347 0.000915 -0.010210 0.000013 -0.000624 4 C -0.000002 -0.000017 -0.004738 0.000003 0.000156 5 H 0.000000 0.000775 -0.000002 -0.000001 0.000000 6 H 0.000042 -0.000684 -0.000033 0.002157 0.000000 7 H 0.000042 -0.000033 -0.000684 0.000000 0.002163 8 H 0.000000 -0.000002 0.000777 0.000000 -0.000001 9 C 0.001223 0.000096 0.000909 0.000024 -0.003710 10 H -0.000003 -0.000021 0.000148 -0.000014 0.004247 11 H 0.000040 0.000005 -0.000035 -0.000001 -0.000021 12 C 0.001218 0.000907 0.000096 -0.003713 0.000024 13 H -0.000006 0.000149 -0.000021 0.004255 -0.000013 14 H 0.000040 -0.000035 0.000005 -0.000021 -0.000001 15 C 0.209098 -0.029700 0.004091 0.590922 -0.000008 16 C -0.098229 0.365869 -0.031303 -0.074050 0.003832 17 C -0.098225 -0.031302 0.365871 0.003831 -0.074054 18 C 0.209107 0.004090 -0.029700 -0.000007 0.590934 19 O 8.376161 0.002656 0.002656 -0.063854 -0.063852 20 H 0.002656 0.528277 -0.002775 0.000190 -0.000034 21 H 0.002656 -0.002775 0.528283 -0.000034 0.000190 22 O -0.063854 0.000190 -0.000034 7.998522 -0.000030 23 O -0.063852 -0.000034 0.000190 -0.000030 7.998516 Mulliken charges: 1 1 C -0.099836 2 C -0.129689 3 C -0.129710 4 C -0.099848 5 H 0.142427 6 H 0.163741 7 H 0.163764 8 H 0.142432 9 C -0.312399 10 H 0.184047 11 H 0.167731 12 C -0.312401 13 H 0.184057 14 H 0.167725 15 C 0.624803 16 C -0.221010 17 C -0.221013 18 C 0.624833 19 O -0.475419 20 H 0.175609 21 H 0.175613 22 O -0.457727 23 O -0.457729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042591 2 C 0.034052 3 C 0.034053 4 C 0.042584 9 C 0.039379 12 C 0.039381 15 C 0.624803 16 C -0.045401 17 C -0.045400 18 C 0.624833 19 O -0.475419 22 O -0.457727 23 O -0.457729 APT charges: 1 1 C -0.068590 2 C 0.073291 3 C 0.073176 4 C -0.068550 5 H 0.031952 6 H 0.003930 7 H 0.003967 8 H 0.031959 9 C 0.047668 10 H 0.012520 11 H -0.011306 12 C 0.047668 13 H 0.012532 14 H -0.011304 15 C 1.096898 16 C -0.129849 17 C -0.129676 18 C 1.096854 19 O -0.751411 20 H 0.019738 21 H 0.019718 22 O -0.700602 23 O -0.700586 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036639 2 C 0.077221 3 C 0.077143 4 C -0.036590 9 C 0.048883 12 C 0.048897 15 C 1.096898 16 C -0.110111 17 C -0.109958 18 C 1.096854 19 O -0.751411 22 O -0.700602 23 O -0.700586 Electronic spatial extent (au): = 1897.9244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3049 Y= -0.0003 Z= -1.6315 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4258 YY= -81.7949 ZZ= -68.4206 XY= -0.0006 XZ= -1.7991 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2120 YY= -4.5811 ZZ= 8.7931 XY= -0.0006 XZ= -1.7991 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6053 YYY= -0.0012 ZZZ= 0.8657 XYY= -26.9242 XXY= 0.0008 XXZ= -10.7846 XZZ= 0.2124 YZZ= -0.0005 YYZ= -4.0867 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8645 YYYY= -844.9383 ZZZZ= -410.8825 XXXY= -0.0049 XXXZ= 8.2181 YYYX= -0.0038 YYYZ= 0.0030 ZZZX= 4.2191 ZZZY= -0.0005 XXYY= -374.7121 XXZZ= -253.6006 YYZZ= -189.1890 XXYZ= 0.0028 YYXZ= 0.9348 ZZXY= 0.0004 N-N= 8.141707347233D+02 E-N=-3.055694577163D+03 KE= 6.071046623008D+02 Exact polarizability: 125.192 0.001 122.749 4.413 0.000 86.866 Approx polarizability: 224.834 0.008 242.572 7.538 -0.002 134.569 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 --- -448.4966 -13.9280 -11.7628 -0.0007 0.0001 0.0007 Low frequencies --- 3.0641 53.3062 109.0927 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1540839 16.5083028 7.6583328 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 -- -448.4966 53.1904 109.0882 Red. masses -- 7.7837 4.6181 5.9088 Frc consts -- 0.9225 0.0077 0.0414 IR Inten -- 5.5118 0.4097 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.04 -0.09 -0.07 0.12 0.09 -0.05 2 6 0.33 -0.09 -0.18 -0.11 0.04 -0.11 0.26 -0.02 -0.11 3 6 0.33 0.09 -0.18 0.10 0.04 0.11 -0.26 -0.02 0.11 4 6 -0.02 0.06 -0.02 0.04 -0.09 0.07 -0.12 0.09 0.05 5 1 -0.20 0.01 0.15 -0.07 -0.20 -0.12 0.21 0.12 -0.09 6 1 0.19 -0.07 -0.10 -0.17 0.04 -0.21 0.39 -0.03 -0.14 7 1 0.19 0.07 -0.10 0.17 0.04 0.21 -0.39 -0.03 0.14 8 1 -0.20 -0.01 0.15 0.07 -0.20 0.12 -0.21 0.12 0.09 9 6 0.01 0.00 -0.02 0.10 0.19 0.05 -0.07 0.01 0.04 10 1 -0.03 0.01 0.11 0.16 0.34 0.04 -0.07 -0.06 -0.04 11 1 -0.11 -0.03 -0.17 0.18 0.15 0.11 -0.02 0.12 0.15 12 6 0.01 0.00 -0.02 -0.10 0.19 -0.05 0.07 0.01 -0.04 13 1 -0.03 -0.01 0.11 -0.16 0.34 -0.04 0.07 -0.06 0.04 14 1 -0.11 0.03 -0.17 -0.18 0.15 -0.11 0.02 0.12 -0.15 15 6 -0.04 0.01 0.02 -0.01 -0.05 0.09 -0.08 -0.03 0.04 16 6 -0.29 0.08 0.24 0.02 0.02 0.03 -0.05 -0.09 0.00 17 6 -0.29 -0.08 0.24 -0.02 0.02 -0.03 0.05 -0.09 0.00 18 6 -0.04 -0.01 0.02 0.01 -0.05 -0.09 0.08 -0.03 -0.04 19 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 0.02 0.00 20 1 0.12 -0.07 -0.04 0.06 0.06 0.04 0.02 -0.12 -0.05 21 1 0.12 0.07 -0.04 -0.06 0.06 -0.04 -0.02 -0.12 0.05 22 8 0.02 0.00 -0.01 -0.02 -0.07 0.19 -0.24 0.01 0.10 23 8 0.02 0.00 -0.01 0.02 -0.07 -0.19 0.24 0.01 -0.10 4 5 6 A A A Frequencies -- 135.7074 161.6003 181.6176 Red. masses -- 8.0309 6.4373 13.9087 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7004 0.2087 1.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.05 -0.07 0.13 0.08 0.05 0.00 0.03 2 6 0.15 0.00 -0.03 -0.19 0.14 0.17 0.06 0.01 0.01 3 6 0.16 0.00 -0.03 0.19 0.14 -0.17 0.06 -0.01 0.01 4 6 0.08 0.00 0.05 0.07 0.13 -0.08 0.05 0.00 0.03 5 1 0.02 0.00 0.09 -0.12 0.16 0.13 0.04 0.00 0.04 6 1 0.17 -0.01 -0.04 -0.16 0.14 0.17 0.05 0.01 0.01 7 1 0.17 0.01 -0.04 0.16 0.14 -0.17 0.05 -0.01 0.01 8 1 0.02 0.00 0.09 0.12 0.16 -0.13 0.04 0.00 0.04 9 6 0.25 0.00 -0.05 0.00 0.06 -0.06 0.11 0.00 0.00 10 1 0.26 -0.01 -0.10 -0.06 0.05 0.07 0.11 0.01 -0.01 11 1 0.28 0.00 -0.01 -0.13 0.02 -0.22 0.12 0.00 0.01 12 6 0.25 0.00 -0.05 0.00 0.06 0.06 0.11 0.00 0.00 13 1 0.26 0.01 -0.10 0.06 0.05 -0.07 0.11 -0.01 -0.01 14 1 0.28 0.00 -0.01 0.13 0.02 0.22 0.12 0.00 0.01 15 6 -0.12 0.01 -0.02 -0.07 -0.08 -0.07 -0.12 -0.01 0.05 16 6 0.04 0.00 -0.18 0.07 -0.18 -0.10 0.01 0.00 -0.08 17 6 0.04 0.00 -0.18 -0.07 -0.18 0.10 0.01 0.00 -0.08 18 6 -0.12 -0.01 -0.02 0.07 -0.08 0.07 -0.12 0.01 0.05 19 8 -0.14 0.00 -0.01 0.00 -0.05 0.00 -0.58 0.00 0.52 20 1 0.05 0.02 -0.17 -0.07 -0.22 -0.08 0.10 -0.01 -0.12 21 1 0.05 -0.02 -0.17 0.07 -0.22 0.08 0.10 0.01 -0.12 22 8 -0.29 0.02 0.18 -0.21 -0.05 0.00 0.18 -0.05 -0.25 23 8 -0.29 -0.02 0.18 0.21 -0.05 0.00 0.18 0.05 -0.25 7 8 9 A A A Frequencies -- 223.4647 237.9353 364.2221 Red. masses -- 1.8671 3.7386 3.1225 Frc consts -- 0.0549 0.1247 0.2440 IR Inten -- 0.0025 2.1633 2.9990 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 2 6 0.02 0.02 0.02 0.07 0.00 0.09 0.11 -0.02 -0.04 3 6 -0.02 0.02 -0.02 0.07 0.00 0.09 0.11 0.02 -0.04 4 6 -0.04 0.05 0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 5 1 0.09 0.06 -0.06 0.40 0.00 -0.20 -0.22 -0.01 0.22 6 1 0.07 0.01 0.03 0.11 0.00 0.11 0.17 -0.03 -0.08 7 1 -0.07 0.01 -0.03 0.11 0.00 0.11 0.17 0.03 -0.08 8 1 -0.09 0.06 0.06 0.40 0.00 -0.20 -0.22 0.01 0.22 9 6 0.16 -0.02 -0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 10 1 0.32 0.14 -0.30 -0.16 0.01 0.27 -0.21 0.01 0.25 11 1 0.41 -0.22 0.10 -0.22 -0.02 0.04 -0.32 0.00 -0.15 12 6 -0.16 -0.02 0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 13 1 -0.32 0.14 0.30 -0.16 -0.01 0.27 -0.21 -0.01 0.25 14 1 -0.41 -0.22 -0.10 -0.22 0.02 0.04 -0.32 0.00 -0.15 15 6 -0.01 -0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 16 6 -0.02 -0.02 0.01 -0.03 0.00 -0.03 0.09 0.01 -0.14 17 6 0.02 -0.02 -0.01 -0.03 0.00 -0.03 0.09 -0.01 -0.14 18 6 0.01 -0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 19 8 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.05 0.00 -0.02 20 1 -0.02 -0.02 0.02 -0.06 0.01 -0.01 0.11 0.00 -0.15 21 1 0.02 -0.02 -0.02 -0.06 -0.01 -0.01 0.11 0.00 -0.15 22 8 0.00 -0.01 -0.04 -0.07 0.02 -0.06 0.04 -0.02 0.05 23 8 0.00 -0.01 0.04 -0.07 -0.02 -0.06 0.04 0.02 0.05 10 11 12 A A A Frequencies -- 406.8770 414.3038 527.9645 Red. masses -- 9.8425 5.9022 3.6643 Frc consts -- 0.9600 0.5969 0.6018 IR Inten -- 7.9821 0.1986 0.0283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.08 -0.07 0.00 0.10 0.21 -0.13 -0.03 2 6 0.06 0.00 -0.05 0.02 0.02 0.03 -0.01 -0.01 0.14 3 6 0.06 0.00 -0.05 -0.02 0.02 -0.03 0.01 -0.01 -0.14 4 6 -0.06 0.00 0.08 0.07 0.00 -0.10 -0.21 -0.13 0.03 5 1 -0.18 -0.01 0.15 -0.14 0.04 0.18 0.48 -0.07 -0.18 6 1 0.12 -0.01 -0.10 -0.07 0.03 -0.01 -0.03 -0.03 -0.07 7 1 0.12 0.01 -0.10 0.07 0.03 0.01 0.03 -0.03 0.07 8 1 -0.18 0.01 0.15 0.14 0.04 -0.18 -0.48 -0.07 0.18 9 6 -0.04 0.00 -0.03 -0.03 0.10 -0.04 -0.03 0.12 -0.14 10 1 -0.08 0.00 0.08 -0.07 0.06 0.00 -0.09 0.06 -0.06 11 1 -0.12 0.01 -0.11 -0.08 0.12 -0.08 -0.12 0.08 -0.26 12 6 -0.04 0.00 -0.03 0.03 0.10 0.04 0.03 0.12 0.14 13 1 -0.08 0.00 0.08 0.07 0.06 0.00 0.09 0.06 0.06 14 1 -0.12 -0.01 -0.11 0.08 0.12 0.08 0.12 0.08 0.26 15 6 0.07 0.02 0.10 -0.13 -0.07 0.11 0.01 0.01 0.02 16 6 0.18 -0.03 0.09 -0.26 0.02 0.26 0.02 -0.01 0.01 17 6 0.18 0.03 0.09 0.26 0.02 -0.26 -0.02 -0.01 -0.01 18 6 0.07 -0.02 0.10 0.13 -0.07 -0.11 -0.01 0.01 -0.02 19 8 0.21 0.00 0.24 0.00 -0.05 0.00 0.00 0.01 0.00 20 1 0.24 0.01 0.10 -0.22 0.15 0.34 -0.03 0.02 0.06 21 1 0.24 -0.01 0.10 0.22 0.15 -0.34 0.03 0.02 -0.06 22 8 -0.26 0.23 -0.26 -0.03 -0.05 -0.13 0.01 0.01 0.00 23 8 -0.26 -0.23 -0.26 0.03 -0.05 0.13 -0.01 0.01 0.00 13 14 15 A A A Frequencies -- 559.1768 592.3694 601.3707 Red. masses -- 3.5229 6.2089 4.8691 Frc consts -- 0.6490 1.2837 1.0375 IR Inten -- 0.1522 0.1998 10.0590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.21 0.15 0.03 0.18 -0.02 -0.04 0.07 2 6 0.13 -0.06 0.02 0.01 0.33 -0.02 0.05 -0.02 -0.01 3 6 -0.13 -0.06 -0.02 0.01 -0.33 -0.02 -0.05 -0.02 0.01 4 6 0.06 -0.08 -0.21 0.15 -0.03 0.18 0.02 -0.04 -0.07 5 1 -0.21 0.04 0.39 0.04 -0.22 0.08 -0.10 0.00 0.16 6 1 0.00 -0.05 -0.07 0.04 0.32 -0.09 -0.04 -0.01 0.00 7 1 0.00 -0.05 0.07 0.04 -0.32 -0.09 0.04 -0.01 0.00 8 1 0.21 0.04 -0.39 0.04 0.22 0.08 0.10 0.00 -0.16 9 6 -0.01 0.11 -0.08 -0.06 -0.06 -0.20 -0.01 0.02 -0.01 10 1 0.06 0.12 -0.27 -0.10 0.04 0.03 0.03 0.03 -0.10 11 1 0.18 0.07 0.09 -0.14 0.12 -0.20 0.07 0.01 0.06 12 6 0.01 0.11 0.08 -0.06 0.06 -0.20 0.01 0.02 0.01 13 1 -0.06 0.12 0.27 -0.10 -0.04 0.03 -0.03 0.03 0.10 14 1 -0.18 0.07 -0.09 -0.14 -0.12 -0.20 -0.07 0.01 -0.06 15 6 0.03 0.04 -0.06 -0.06 -0.07 0.05 0.15 -0.11 0.10 16 6 0.00 -0.06 -0.06 -0.05 -0.02 0.04 0.21 0.12 0.04 17 6 0.00 -0.06 0.06 -0.05 0.02 0.04 -0.21 0.12 -0.04 18 6 -0.03 0.04 0.06 -0.06 0.07 0.05 -0.15 -0.11 -0.10 19 8 0.00 0.05 0.00 0.04 0.00 -0.02 0.00 -0.13 0.00 20 1 -0.04 -0.16 -0.13 -0.07 0.02 0.09 0.40 0.33 0.13 21 1 0.04 -0.16 0.13 -0.07 -0.02 0.09 -0.40 0.33 -0.13 22 8 0.04 0.00 0.06 0.00 -0.09 -0.02 -0.14 0.06 -0.12 23 8 -0.04 0.00 -0.06 0.00 0.09 -0.02 0.14 0.06 0.12 16 17 18 A A A Frequencies -- 627.5865 708.6838 732.6079 Red. masses -- 9.6944 7.9189 5.8790 Frc consts -- 2.2497 2.3433 1.8591 IR Inten -- 3.0309 26.6676 5.3706 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 0.05 -0.04 0.01 -0.04 0.01 0.02 2 6 -0.02 0.13 0.01 0.03 0.01 0.01 0.00 -0.04 -0.01 3 6 -0.02 -0.13 0.01 -0.03 0.01 -0.01 0.00 0.04 -0.01 4 6 0.06 0.00 0.03 -0.05 -0.04 -0.01 -0.04 -0.01 0.02 5 1 -0.04 -0.07 0.05 0.07 -0.01 0.01 0.23 -0.01 -0.18 6 1 -0.13 0.14 0.05 -0.16 0.04 0.08 0.22 -0.08 -0.15 7 1 -0.13 -0.14 0.05 0.16 0.04 -0.08 0.22 0.08 -0.15 8 1 -0.04 0.07 0.05 -0.07 -0.01 -0.01 0.23 0.01 -0.18 9 6 -0.02 -0.02 -0.07 -0.01 0.00 -0.01 0.03 -0.01 0.02 10 1 -0.01 0.05 -0.03 0.02 0.00 -0.09 -0.01 -0.06 0.06 11 1 0.00 0.03 -0.03 0.06 -0.01 0.05 -0.02 0.03 -0.02 12 6 -0.02 0.02 -0.07 0.01 0.00 0.01 0.03 0.01 0.02 13 1 -0.01 -0.05 -0.03 -0.02 0.00 0.09 -0.01 0.06 0.06 14 1 -0.01 -0.03 -0.03 -0.06 -0.01 -0.05 -0.02 -0.03 -0.02 15 6 0.03 0.35 -0.07 -0.09 -0.04 -0.28 -0.29 0.07 0.28 16 6 0.00 0.05 0.06 -0.13 0.35 -0.15 0.06 -0.02 -0.07 17 6 0.00 -0.05 0.06 0.13 0.35 0.15 0.06 0.02 -0.07 18 6 0.03 -0.35 -0.07 0.09 -0.04 0.28 -0.29 -0.07 0.28 19 8 -0.21 0.00 -0.12 0.00 -0.11 0.00 0.08 0.00 -0.19 20 1 -0.25 -0.22 -0.07 0.01 0.28 -0.26 0.30 -0.01 -0.16 21 1 -0.25 0.22 -0.07 -0.01 0.28 0.26 0.30 0.01 -0.16 22 8 0.10 0.36 0.08 -0.10 -0.17 -0.01 0.09 0.03 -0.05 23 8 0.10 -0.36 0.08 0.10 -0.17 0.01 0.09 -0.03 -0.05 19 20 21 A A A Frequencies -- 744.2883 764.9869 827.1686 Red. masses -- 1.1992 7.0347 1.3152 Frc consts -- 0.3914 2.4255 0.5302 IR Inten -- 54.3683 5.7052 9.2436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.05 -0.04 0.03 -0.03 -0.01 0.00 0.00 2 6 0.00 -0.02 0.00 -0.03 -0.03 0.01 0.01 0.06 -0.03 3 6 0.00 0.02 0.00 0.03 -0.03 -0.01 0.01 -0.06 -0.03 4 6 -0.05 -0.01 0.05 0.04 0.03 0.03 -0.01 0.00 0.00 5 1 0.37 -0.07 -0.30 0.06 -0.02 -0.13 0.01 -0.07 -0.07 6 1 0.38 -0.09 -0.23 0.14 -0.05 -0.05 0.02 0.06 -0.08 7 1 0.38 0.09 -0.23 -0.14 -0.05 0.05 0.02 -0.06 -0.08 8 1 0.37 0.07 -0.30 -0.06 -0.02 0.13 0.01 0.07 -0.07 9 6 -0.01 -0.01 -0.02 0.04 0.01 -0.02 -0.05 -0.04 0.06 10 1 0.02 0.01 -0.07 -0.01 0.02 0.14 0.15 0.21 -0.20 11 1 0.04 -0.01 0.03 -0.05 0.00 -0.12 0.24 -0.28 0.25 12 6 -0.01 0.01 -0.02 -0.04 0.01 0.02 -0.05 0.04 0.06 13 1 0.02 -0.01 -0.07 0.01 0.02 -0.14 0.15 -0.21 -0.21 14 1 0.04 0.01 0.03 0.05 0.00 0.12 0.24 0.28 0.25 15 6 0.03 0.00 -0.03 0.36 -0.04 -0.26 0.01 0.00 -0.01 16 6 -0.01 -0.01 0.02 -0.12 -0.03 0.18 -0.02 0.02 -0.01 17 6 -0.01 0.01 0.02 0.12 -0.03 -0.18 -0.02 -0.02 -0.01 18 6 0.03 0.00 -0.03 -0.36 -0.04 0.26 0.01 0.00 -0.01 19 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 20 1 -0.19 0.01 0.10 -0.30 -0.07 0.23 0.32 -0.08 -0.22 21 1 -0.19 -0.01 0.10 0.30 -0.07 -0.23 0.32 0.08 -0.22 22 8 0.00 0.00 0.01 -0.07 0.05 0.07 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.07 0.05 -0.07 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.1925 838.6309 873.7376 Red. masses -- 2.4898 1.6050 1.4843 Frc consts -- 1.0306 0.6651 0.6676 IR Inten -- 0.5344 0.6095 8.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.05 -0.10 0.04 0.01 0.02 0.01 -0.04 2 6 0.03 -0.09 0.06 -0.02 -0.08 0.01 0.01 0.02 -0.04 3 6 0.03 0.10 0.06 0.02 -0.08 -0.01 0.01 -0.02 -0.04 4 6 0.05 0.01 0.05 0.10 0.04 -0.01 0.02 -0.01 -0.04 5 1 0.02 0.04 0.11 0.16 -0.01 -0.19 -0.28 0.04 0.19 6 1 0.00 -0.07 0.27 0.50 -0.17 -0.26 0.17 -0.01 -0.16 7 1 0.02 0.08 0.26 -0.50 -0.17 0.27 0.17 0.01 -0.16 8 1 0.03 -0.04 0.10 -0.16 -0.01 0.20 -0.28 -0.04 0.19 9 6 -0.10 0.16 -0.12 0.03 0.03 -0.05 -0.02 -0.03 0.05 10 1 0.08 0.42 -0.31 -0.02 0.03 0.09 0.08 0.10 -0.08 11 1 0.19 -0.13 0.04 -0.07 0.04 -0.15 0.11 -0.18 0.12 12 6 -0.10 -0.16 -0.12 -0.03 0.02 0.05 -0.02 0.03 0.05 13 1 0.08 -0.43 -0.31 0.02 0.02 -0.10 0.08 -0.10 -0.08 14 1 0.18 0.13 0.03 0.07 0.04 0.15 0.11 0.18 0.12 15 6 -0.02 0.00 0.02 -0.04 0.02 0.00 -0.03 -0.01 0.02 16 6 0.01 0.00 0.00 0.04 0.03 -0.03 0.07 -0.02 0.04 17 6 0.01 0.00 0.00 -0.04 0.03 0.03 0.07 0.02 0.04 18 6 -0.02 0.00 0.02 0.04 0.02 0.00 -0.03 0.01 0.02 19 8 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.05 0.00 -0.06 20 1 -0.04 0.03 0.04 -0.10 0.08 0.07 -0.35 0.10 0.30 21 1 -0.04 -0.04 0.04 0.10 0.08 -0.07 -0.35 -0.10 0.30 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 25 26 27 A A A Frequencies -- 893.1423 897.7705 910.5047 Red. masses -- 3.7205 3.8613 2.7010 Frc consts -- 1.7486 1.8337 1.3193 IR Inten -- 2.8166 102.0907 17.1029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 2 6 -0.02 -0.01 0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 3 6 -0.02 0.01 0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 4 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 5 1 0.12 -0.01 -0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 6 1 -0.03 -0.01 0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 7 1 -0.03 0.01 0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 8 1 0.12 0.01 -0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 9 6 0.01 0.02 -0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 10 1 -0.04 -0.07 0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 11 1 -0.05 0.10 -0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 12 6 0.01 -0.02 -0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 13 1 -0.04 0.07 0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 14 1 -0.05 -0.10 -0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 15 6 0.02 -0.05 -0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 16 6 0.15 -0.01 0.19 -0.01 0.03 0.02 0.06 0.01 0.02 17 6 0.15 0.01 0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 18 6 0.02 0.05 -0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 19 8 -0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 20 1 0.54 -0.22 -0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 21 1 0.54 0.22 -0.10 -0.46 -0.01 0.18 0.16 0.18 -0.23 22 8 -0.04 -0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 -0.04 0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0420 981.1343 985.6644 Red. masses -- 1.4995 1.7819 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9261 8.9316 1.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.04 -0.04 0.13 0.01 0.04 -0.05 2 6 0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 0.03 0.06 3 6 -0.01 0.08 0.04 0.00 0.09 0.00 -0.04 -0.03 0.06 4 6 -0.01 -0.03 0.01 0.04 -0.04 -0.13 0.01 -0.04 -0.05 5 1 -0.12 -0.11 0.03 0.54 -0.12 -0.34 -0.23 0.11 0.16 6 1 0.05 0.06 -0.15 -0.02 0.09 -0.05 0.52 -0.06 -0.10 7 1 -0.05 0.06 0.15 0.02 0.09 0.05 0.52 0.06 -0.10 8 1 0.12 -0.11 -0.03 -0.54 -0.12 0.34 -0.23 -0.11 0.16 9 6 -0.04 -0.02 -0.02 -0.01 -0.03 0.07 0.01 0.05 -0.01 10 1 -0.01 -0.11 -0.18 0.03 -0.04 -0.05 -0.02 0.00 0.02 11 1 0.04 -0.10 0.03 0.04 -0.07 0.12 -0.01 0.18 0.03 12 6 0.04 -0.02 0.02 0.01 -0.03 -0.07 0.01 -0.05 -0.01 13 1 0.01 -0.11 0.18 -0.03 -0.04 0.05 -0.02 0.00 0.02 14 1 -0.04 -0.10 -0.03 -0.04 -0.07 -0.12 -0.01 -0.18 0.03 15 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 -0.01 16 6 0.08 -0.01 0.01 -0.01 0.00 0.01 -0.03 -0.01 0.01 17 6 -0.08 -0.01 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.01 18 6 0.03 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 0.02 20 1 -0.42 0.22 0.38 0.05 -0.04 -0.04 0.12 -0.17 -0.17 21 1 0.42 0.22 -0.38 -0.05 -0.04 0.04 0.12 0.17 -0.17 22 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1023.5697 1026.6444 1054.1572 Red. masses -- 1.6776 2.5312 1.8296 Frc consts -- 1.0356 1.5719 1.1979 IR Inten -- 3.3611 5.1301 5.8471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.04 -0.11 0.09 -0.05 0.02 -0.01 0.05 2 6 0.04 -0.08 -0.04 0.06 0.12 -0.03 0.08 0.02 -0.06 3 6 -0.04 -0.08 0.04 0.06 -0.12 -0.03 -0.08 0.02 0.06 4 6 0.08 0.06 0.04 -0.11 -0.09 -0.05 -0.02 -0.01 -0.05 5 1 0.19 -0.03 -0.29 0.08 0.04 -0.24 0.05 0.00 0.03 6 1 -0.47 0.01 0.29 0.03 0.17 0.33 -0.21 0.07 0.11 7 1 0.47 0.01 -0.29 0.03 -0.17 0.33 0.21 0.07 -0.11 8 1 -0.19 -0.03 0.29 0.08 -0.04 -0.24 -0.05 0.00 -0.03 9 6 -0.05 0.03 -0.07 0.03 0.14 0.06 0.15 -0.01 -0.01 10 1 -0.03 0.02 -0.14 0.04 0.31 0.25 -0.04 -0.12 0.39 11 1 0.04 0.03 0.03 0.00 0.14 0.02 -0.22 0.06 -0.36 12 6 0.05 0.03 0.07 0.03 -0.14 0.06 -0.15 -0.01 0.01 13 1 0.03 0.02 0.14 0.04 -0.31 0.25 0.04 -0.12 -0.39 14 1 -0.04 0.03 -0.03 0.00 -0.14 0.02 0.22 0.06 0.36 15 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 16 6 0.03 -0.01 0.00 0.02 0.02 -0.01 0.02 0.00 -0.03 17 6 -0.03 -0.01 0.00 0.02 -0.02 -0.01 -0.02 0.00 0.03 18 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.08 0.06 0.10 -0.05 0.17 0.14 -0.20 0.03 0.07 21 1 0.08 0.06 -0.10 -0.05 -0.17 0.14 0.20 0.03 -0.07 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8451 1074.9272 1114.3595 Red. masses -- 1.2654 2.3387 1.7269 Frc consts -- 0.8517 1.5921 1.2635 IR Inten -- 9.0266 17.8955 0.9169 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 0.00 0.02 -0.05 0.10 -0.03 2 6 -0.01 0.00 0.03 0.01 0.00 -0.01 0.05 0.01 0.06 3 6 -0.01 0.00 0.03 -0.01 0.00 0.01 0.05 -0.01 0.06 4 6 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.05 -0.10 -0.03 5 1 -0.04 -0.02 0.03 0.01 0.02 0.04 0.14 0.44 0.07 6 1 0.13 -0.02 -0.03 -0.03 0.01 -0.02 0.08 0.04 0.35 7 1 0.13 0.02 -0.03 0.03 0.01 0.02 0.08 -0.04 0.35 8 1 -0.04 0.02 0.03 -0.01 0.02 -0.04 0.14 -0.44 0.07 9 6 -0.01 -0.02 -0.02 0.03 0.00 0.00 -0.02 -0.11 -0.05 10 1 -0.02 -0.09 -0.06 -0.01 -0.04 0.08 -0.01 -0.15 -0.12 11 1 0.01 0.06 0.03 -0.05 0.02 -0.07 -0.01 -0.27 -0.11 12 6 -0.01 0.02 -0.02 -0.03 0.00 0.00 -0.02 0.11 -0.05 13 1 -0.02 0.09 -0.06 0.01 -0.04 -0.08 -0.01 0.15 -0.12 14 1 0.01 -0.06 0.03 0.05 0.02 0.07 -0.01 0.27 -0.11 15 6 0.03 -0.01 0.01 -0.10 0.08 -0.13 0.00 0.00 0.00 16 6 -0.02 0.08 -0.02 0.07 -0.06 0.13 0.00 0.00 0.00 17 6 -0.02 -0.08 -0.02 -0.07 -0.06 -0.13 0.00 0.00 0.00 18 6 0.03 0.01 0.01 0.10 0.08 0.13 0.00 0.00 0.00 19 8 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 0.29 0.56 0.23 0.60 0.20 0.14 -0.01 -0.02 -0.01 21 1 0.29 -0.56 0.23 -0.60 0.20 -0.14 -0.01 0.02 -0.01 22 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4582 1186.6369 1233.3343 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6782 2.1347 7.9151 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 0.01 0.02 0.01 0.00 0.02 0.01 2 6 -0.05 -0.03 -0.05 -0.02 0.00 -0.01 0.04 0.01 -0.02 3 6 0.05 -0.03 0.05 -0.02 0.00 -0.01 0.04 -0.01 -0.02 4 6 -0.02 0.03 -0.02 0.01 -0.02 0.01 0.00 -0.02 0.01 5 1 0.16 0.35 0.15 0.18 0.40 0.16 0.08 0.19 0.07 6 1 -0.28 -0.05 -0.46 -0.16 -0.02 -0.36 -0.12 0.03 -0.05 7 1 0.28 -0.05 0.47 -0.16 0.02 -0.36 -0.12 -0.03 -0.05 8 1 -0.17 0.36 -0.15 0.18 -0.40 0.16 0.08 -0.19 0.07 9 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.04 0.01 0.00 10 1 -0.01 -0.05 -0.04 0.05 0.27 0.19 -0.06 -0.22 -0.21 11 1 0.00 -0.11 -0.04 -0.02 0.00 -0.04 0.11 0.43 0.36 12 6 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.04 -0.01 0.00 13 1 0.01 -0.05 0.04 0.05 -0.27 0.19 -0.06 0.22 -0.21 14 1 0.00 -0.11 0.04 -0.02 0.00 -0.04 0.11 -0.43 0.36 15 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 18 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 -0.02 -0.02 -0.01 0.07 0.06 0.02 -0.07 -0.04 -0.02 21 1 0.01 -0.02 0.01 0.07 -0.06 0.02 -0.07 0.04 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.6101 1288.9909 1317.1470 Red. masses -- 7.3460 1.0896 2.0472 Frc consts -- 6.9547 1.0667 2.0926 IR Inten -- 296.3101 1.8952 7.0173 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 0.00 -0.01 0.05 0.06 0.05 2 6 -0.04 -0.01 -0.04 -0.02 0.00 0.01 -0.05 0.02 -0.10 3 6 -0.04 0.01 -0.04 0.02 0.00 -0.01 -0.05 -0.02 -0.10 4 6 0.03 -0.02 0.01 0.00 0.00 0.01 0.05 -0.06 0.05 5 1 -0.03 -0.03 0.02 0.02 0.04 0.00 0.09 0.14 0.09 6 1 0.10 -0.02 0.08 0.00 -0.01 -0.03 0.04 0.01 -0.01 7 1 0.10 0.02 0.08 0.00 -0.01 0.03 0.04 -0.01 -0.01 8 1 -0.03 0.03 0.02 -0.02 0.03 0.00 0.09 -0.14 0.09 9 6 0.02 0.03 0.02 0.05 0.00 -0.01 0.01 0.12 0.08 10 1 -0.01 -0.04 0.03 -0.07 -0.43 -0.16 -0.08 -0.42 -0.30 11 1 -0.02 -0.27 -0.16 0.04 0.48 0.21 -0.05 -0.28 -0.19 12 6 0.02 -0.03 0.02 -0.05 0.00 0.01 0.01 -0.12 0.08 13 1 -0.01 0.04 0.03 0.07 -0.43 0.15 -0.08 0.42 -0.30 14 1 -0.02 0.27 -0.16 -0.04 0.48 -0.21 -0.05 0.28 -0.19 15 6 0.29 -0.17 0.28 0.00 0.00 0.00 -0.02 0.02 -0.04 16 6 -0.13 -0.08 -0.10 0.00 0.00 0.01 -0.01 -0.03 0.02 17 6 -0.13 0.08 -0.10 0.00 0.00 -0.01 -0.01 0.03 0.02 18 6 0.29 0.17 0.28 0.00 0.00 0.00 -0.02 -0.02 -0.04 19 8 -0.18 0.00 -0.18 0.00 0.00 0.00 0.01 0.00 0.02 20 1 -0.15 -0.21 -0.21 -0.01 -0.03 -0.02 0.12 0.08 0.06 21 1 -0.15 0.21 -0.21 0.01 -0.03 0.02 0.12 -0.08 0.06 22 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 23 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.3266 1369.9580 1405.9500 Red. masses -- 1.7266 1.3203 1.5946 Frc consts -- 1.8330 1.4599 1.8571 IR Inten -- 1.3365 1.0245 2.1887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.03 0.02 0.01 0.06 0.00 2 6 -0.01 0.00 0.00 0.02 0.01 0.03 0.04 -0.04 0.09 3 6 0.01 0.00 0.00 -0.02 0.01 -0.03 -0.04 -0.04 -0.09 4 6 0.01 0.00 0.00 -0.02 0.03 -0.02 -0.01 0.06 0.00 5 1 0.02 0.03 0.00 -0.11 -0.24 -0.09 -0.20 -0.38 -0.15 6 1 0.00 0.00 -0.02 -0.16 0.01 -0.29 -0.20 -0.05 -0.30 7 1 0.00 0.00 0.02 0.16 0.01 0.29 0.20 -0.05 0.30 8 1 -0.02 0.03 0.00 0.11 -0.24 0.09 0.20 -0.38 0.15 9 6 0.00 0.00 0.00 -0.01 -0.08 -0.06 0.03 0.05 0.09 10 1 -0.01 -0.04 -0.01 0.06 0.34 0.23 -0.01 -0.24 -0.14 11 1 0.01 0.03 0.02 0.04 0.30 0.18 -0.05 -0.19 -0.11 12 6 0.00 0.00 0.00 0.01 -0.08 0.06 -0.03 0.05 -0.09 13 1 0.01 -0.04 0.01 -0.06 0.34 -0.23 0.01 -0.24 0.14 14 1 -0.01 0.03 -0.02 -0.04 0.30 -0.18 0.05 -0.19 0.11 15 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.23 0.58 0.26 0.00 0.01 0.00 0.02 0.00 -0.01 21 1 -0.23 0.58 -0.26 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.2681 1479.2761 1523.9918 Red. masses -- 2.9880 1.9504 1.1303 Frc consts -- 3.6013 2.5147 1.5467 IR Inten -- 19.7216 3.0460 8.9366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 2 6 0.01 0.06 0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 3 6 0.01 -0.06 0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 4 6 -0.03 0.07 -0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 5 1 0.07 0.10 0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 6 1 -0.03 0.03 -0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 7 1 -0.03 -0.03 -0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 8 1 0.07 -0.10 0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 9 6 0.01 0.07 0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 10 1 -0.06 -0.20 -0.13 -0.05 -0.15 -0.14 -0.25 -0.22 0.38 11 1 -0.02 -0.23 -0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 12 6 0.01 -0.07 0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 13 1 -0.06 0.20 -0.13 -0.05 0.15 -0.14 0.25 -0.22 -0.38 14 1 -0.02 0.23 -0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 15 6 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 17 6 0.05 -0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 18 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 -0.17 -0.22 0.07 0.03 0.06 0.00 0.00 0.00 21 1 -0.32 0.17 -0.22 0.07 -0.03 0.06 0.00 0.00 0.00 22 8 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6922 1557.5802 1589.3845 Red. masses -- 1.8625 1.6763 3.1804 Frc consts -- 2.5880 2.3960 4.7336 IR Inten -- 8.6051 0.7825 10.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.15 0.03 0.04 0.13 0.03 0.14 0.11 0.14 2 6 -0.02 -0.05 -0.02 -0.02 -0.05 -0.03 -0.13 -0.08 -0.15 3 6 -0.02 0.05 -0.02 -0.03 0.05 -0.03 0.13 -0.07 0.15 4 6 0.04 -0.15 0.03 0.04 -0.13 0.03 -0.14 0.11 -0.14 5 1 -0.12 -0.15 -0.08 -0.10 -0.13 -0.06 -0.09 -0.42 -0.04 6 1 -0.06 -0.05 -0.02 -0.04 -0.06 -0.02 0.13 -0.09 0.23 7 1 -0.06 0.05 -0.02 -0.04 0.06 -0.02 -0.13 -0.09 -0.23 8 1 -0.12 0.15 -0.08 -0.10 0.13 -0.06 0.09 -0.42 0.04 9 6 0.01 -0.05 0.04 -0.01 0.00 -0.05 -0.02 0.00 -0.02 10 1 0.23 0.24 -0.31 -0.21 -0.13 0.42 0.09 0.04 -0.28 11 1 -0.31 0.26 -0.18 0.32 -0.15 0.25 -0.15 0.10 -0.11 12 6 0.01 0.05 0.04 -0.01 0.00 -0.05 0.02 0.00 0.02 13 1 0.23 -0.24 -0.31 -0.21 0.13 0.42 -0.09 0.04 0.28 14 1 -0.31 -0.26 -0.18 0.32 0.15 0.25 0.15 0.10 0.11 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.08 0.01 0.00 0.07 0.01 -0.01 0.00 0.00 17 6 0.00 -0.08 0.01 0.00 -0.07 0.01 0.01 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.03 -0.08 -0.02 -0.02 -0.06 0.02 0.01 0.00 21 1 -0.04 0.03 -0.08 -0.02 0.02 -0.06 -0.02 0.01 0.00 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.9035 1905.2551 3035.2723 Red. masses -- 12.7125 12.5294 1.0748 Frc consts -- 25.5488 26.7970 5.8340 IR Inten -- 555.1318 253.6535 11.6351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 7 1 -0.04 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 10 1 -0.01 0.02 0.03 -0.01 -0.03 -0.02 0.11 -0.04 0.02 11 1 0.02 0.00 0.02 -0.01 -0.02 -0.01 -0.48 -0.22 0.45 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 13 1 0.01 0.02 -0.03 -0.01 0.03 -0.02 -0.11 -0.04 -0.02 14 1 -0.02 0.00 -0.02 -0.01 0.02 -0.01 0.48 -0.22 -0.45 15 6 0.23 0.50 0.17 0.21 0.53 0.15 0.00 0.00 0.00 16 6 -0.03 -0.05 -0.03 -0.03 -0.04 -0.02 0.00 0.00 0.00 17 6 0.03 -0.05 0.03 -0.03 0.04 -0.02 0.00 0.00 0.00 18 6 -0.23 0.50 -0.17 0.21 -0.53 0.15 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 20 1 0.04 0.11 0.05 0.06 0.12 0.03 0.00 0.00 0.00 21 1 -0.04 0.11 -0.05 0.06 -0.12 0.03 0.00 0.00 0.00 22 8 -0.13 -0.34 -0.09 -0.12 -0.32 -0.08 0.00 0.00 0.00 23 8 0.13 -0.34 0.09 -0.12 0.32 -0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4312 3102.2364 3115.5113 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1823 6.2504 IR Inten -- 28.7454 3.3897 9.6808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 7 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.02 0.04 -0.06 0.02 -0.01 -0.06 0.02 -0.01 10 1 -0.17 0.06 -0.04 0.62 -0.25 0.21 0.60 -0.24 0.21 11 1 0.47 0.21 -0.44 0.06 0.04 -0.07 0.11 0.06 -0.12 12 6 -0.03 0.02 0.04 0.06 0.02 0.01 -0.06 -0.02 -0.01 13 1 -0.17 -0.06 -0.04 -0.61 -0.25 -0.21 0.60 0.25 0.21 14 1 0.47 -0.21 -0.44 -0.06 0.04 0.07 0.11 -0.06 -0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7161 3184.7938 3195.2542 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5046 6.5729 IR Inten -- 1.0187 7.2245 15.7556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.02 -0.02 0.03 0.01 -0.01 0.02 2 6 0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 3 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 4 6 0.03 0.03 0.04 0.02 0.02 0.03 -0.01 -0.01 -0.02 5 1 0.32 -0.32 0.46 -0.24 0.24 -0.34 -0.15 0.14 -0.21 6 1 0.03 0.29 -0.03 -0.06 -0.50 0.05 0.08 0.63 -0.06 7 1 -0.03 0.29 0.03 -0.06 0.50 0.05 -0.08 0.63 0.06 8 1 -0.32 -0.32 -0.46 -0.24 -0.24 -0.35 0.14 0.14 0.21 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7709 3266.1803 3279.3039 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8491 6.9618 IR Inten -- 13.3784 1.4662 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.06 -0.48 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 -0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 17 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 0.20 -0.42 0.53 0.20 -0.42 0.53 21 1 0.00 0.00 0.00 -0.20 -0.42 -0.53 0.20 0.42 0.53 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.131492104.251322731.85094 X 1.00000 -0.00001 -0.00014 Y 0.00001 1.00000 0.00001 Z 0.00014 -0.00001 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) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19588 0.85766 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475998.7 (Joules/Mol) 113.76642 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 156.95 195.25 232.51 261.31 (Kelvin) 321.52 342.34 524.03 585.40 596.09 759.62 804.53 852.29 865.24 902.96 1019.64 1054.06 1070.86 1100.64 1190.11 1205.97 1206.60 1257.11 1285.03 1291.69 1310.01 1376.97 1411.63 1418.15 1472.69 1477.11 1516.70 1537.83 1546.58 1603.31 1699.85 1707.30 1774.49 1823.81 1854.57 1895.08 1931.31 1971.06 2022.85 2057.83 2128.35 2192.68 2209.52 2241.01 2286.77 2657.28 2741.23 4367.07 4391.76 4463.42 4482.52 4566.26 4582.20 4597.25 4606.63 4699.30 4718.18 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487662 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.072 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.844 28.094 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192127D-66 -66.716412 -153.620215 Total V=0 0.472989D+17 16.674851 38.395264 Vib (Bot) 0.195113D-80 -80.709715 -185.840986 Vib (Bot) 1 0.388523D+01 0.589417 1.357183 Vib (Bot) 2 0.187785D+01 0.273661 0.630128 Vib (Bot) 3 0.150005D+01 0.176105 0.405497 Vib (Bot) 4 0.125040D+01 0.097050 0.223467 Vib (Bot) 5 0.110528D+01 0.043472 0.100098 Vib (Bot) 6 0.883874D+00 -0.053610 -0.123441 Vib (Bot) 7 0.824866D+00 -0.083617 -0.192535 Vib (Bot) 8 0.501818D+00 -0.299453 -0.689517 Vib (Bot) 9 0.435843D+00 -0.360670 -0.830472 Vib (Bot) 10 0.425656D+00 -0.370941 -0.854124 Vib (Bot) 11 0.303490D+00 -0.517855 -1.192406 Vib (Bot) 12 0.278171D+00 -0.555687 -1.279518 Vib (Bot) 13 0.254048D+00 -0.595084 -1.370231 Vib (Bot) 14 0.247949D+00 -0.605638 -1.394532 Vib (V=0) 0.480340D+03 2.681549 6.174494 Vib (V=0) 1 0.441727D+01 0.645154 1.485523 Vib (V=0) 2 0.244328D+01 0.387973 0.893340 Vib (V=0) 3 0.208118D+01 0.318311 0.732937 Vib (V=0) 4 0.184667D+01 0.266388 0.613382 Vib (V=0) 5 0.171311D+01 0.233786 0.538312 Vib (V=0) 6 0.151550D+01 0.180555 0.415743 Vib (V=0) 7 0.146457D+01 0.165711 0.381565 Vib (V=0) 8 0.120839D+01 0.082208 0.189292 Vib (V=0) 9 0.116329D+01 0.065690 0.151256 Vib (V=0) 10 0.115665D+01 0.063200 0.145524 Vib (V=0) 11 0.108490D+01 0.035389 0.081486 Vib (V=0) 12 0.107217D+01 0.030264 0.069685 Vib (V=0) 13 0.106084D+01 0.025650 0.059060 Vib (V=0) 14 0.105810D+01 0.024528 0.056477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105436D+07 6.022987 13.868441 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006691 -0.000004225 0.000002865 2 6 0.000006165 0.000000992 -0.000004341 3 6 -0.000008380 -0.000000269 -0.000003506 4 6 0.000004485 -0.000000372 0.000001239 5 1 -0.000000672 -0.000004342 -0.000000213 6 1 -0.000001398 -0.000001199 0.000000023 7 1 -0.000000433 0.000000269 0.000000251 8 1 -0.000001968 -0.000001339 0.000000176 9 6 0.000003080 -0.000000489 0.000003204 10 1 -0.000005381 0.000001749 -0.000001572 11 1 -0.000001792 0.000001840 -0.000001126 12 6 -0.000005484 0.000001920 0.000003455 13 1 0.000004098 0.000003427 0.000000468 14 1 -0.000003707 0.000001223 -0.000000712 15 6 -0.000001067 0.000004349 -0.000001260 16 6 -0.000000657 -0.000005538 -0.000000878 17 6 0.000003887 0.000004172 0.000000510 18 6 0.000004005 -0.000000970 -0.000000928 19 8 0.000003652 -0.000000686 0.000003093 20 1 0.000002088 -0.000001242 -0.000000668 21 1 0.000001587 -0.000001733 -0.000000732 22 8 0.000000869 0.000001759 0.000000375 23 8 0.000003715 0.000000704 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008380 RMS 0.000002881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004312 RMS 0.000001013 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 --- -0.02397 0.00106 0.00207 0.00442 0.00759 Eigenvalues --- 0.01127 0.01296 0.01469 0.01487 0.01594 Eigenvalues --- 0.01667 0.01898 0.02239 0.02459 0.02501 Eigenvalues --- 0.02768 0.02977 0.03450 0.03620 0.03769 Eigenvalues --- 0.03920 0.04196 0.04458 0.04905 0.05031 Eigenvalues --- 0.05257 0.05569 0.05648 0.06744 0.07353 Eigenvalues --- 0.08791 0.09110 0.11050 0.11779 0.11916 Eigenvalues --- 0.12368 0.13727 0.16220 0.17507 0.20289 Eigenvalues --- 0.21973 0.22348 0.24267 0.25545 0.26286 Eigenvalues --- 0.28273 0.29328 0.32356 0.32737 0.33291 Eigenvalues --- 0.33887 0.34367 0.35669 0.35808 0.35939 Eigenvalues --- 0.35946 0.37640 0.37680 0.40453 0.41064 Eigenvalues --- 0.43913 0.90566 0.91661 Eigenvectors required to have negative eigenvalues: R6 R10 D84 D82 D2 1 -0.56954 -0.54094 -0.14518 0.14313 -0.13740 D31 D37 D11 D5 D32 1 0.13457 -0.13240 0.12560 -0.12484 0.12465 Angle between quadratic step and forces= 66.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012591 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62936 0.00000 0.00000 0.00002 0.00002 2.62938 R2 2.65213 0.00000 0.00000 0.00000 0.00000 2.65213 R3 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.05501 0.00000 0.00000 0.00000 0.00000 2.05500 R5 2.86204 0.00000 0.00000 0.00001 0.00001 2.86205 R6 4.32876 0.00000 0.00000 -0.00021 -0.00021 4.32856 R7 2.62940 0.00000 0.00000 -0.00002 -0.00002 2.62938 R8 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R9 2.86205 0.00000 0.00000 -0.00001 -0.00001 2.86205 R10 4.32834 0.00000 0.00000 0.00021 0.00021 4.32854 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R13 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R15 5.27541 0.00000 0.00000 0.00010 0.00010 5.27551 R16 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R17 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R18 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R19 2.64595 0.00000 0.00000 -0.00001 -0.00001 2.64595 R20 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R21 2.64165 0.00000 0.00000 0.00000 0.00000 2.64165 R22 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R23 2.79571 0.00000 0.00000 0.00000 0.00000 2.79571 R24 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R25 2.64593 0.00000 0.00000 0.00001 0.00001 2.64594 R26 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A2 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A3 2.08824 0.00000 0.00000 0.00000 0.00000 2.08825 A4 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A5 2.08274 0.00000 0.00000 -0.00004 -0.00004 2.08270 A6 1.65440 0.00000 0.00000 -0.00003 -0.00003 1.65437 A7 2.02650 0.00000 0.00000 0.00002 0.00002 2.02652 A8 1.71674 0.00000 0.00000 -0.00004 -0.00004 1.71670 A9 1.73059 0.00000 0.00000 0.00012 0.00012 1.73072 A10 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A11 2.08266 0.00000 0.00000 0.00003 0.00003 2.08270 A12 1.65435 0.00000 0.00000 0.00002 0.00002 1.65437 A13 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A14 1.71665 0.00000 0.00000 0.00005 0.00005 1.71669 A15 1.73084 0.00000 0.00000 -0.00012 -0.00012 1.73072 A16 2.06953 0.00000 0.00000 0.00000 0.00000 2.06954 A17 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A18 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A19 1.93411 0.00000 0.00000 -0.00003 -0.00003 1.93408 A20 1.85769 0.00000 0.00000 0.00004 0.00004 1.85773 A21 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A22 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A23 1.94924 0.00000 0.00000 0.00001 0.00001 1.94925 A24 1.90619 0.00000 0.00000 -0.00001 -0.00001 1.90618 A25 1.92565 0.00000 0.00000 0.00008 0.00008 1.92573 A26 1.96955 0.00000 0.00000 0.00002 0.00002 1.96957 A27 1.93404 0.00000 0.00000 0.00004 0.00004 1.93408 A28 1.85777 0.00000 0.00000 -0.00004 -0.00004 1.85773 A29 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A30 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A31 1.83988 0.00000 0.00000 -0.00001 -0.00001 1.83987 A32 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A33 2.27665 0.00000 0.00000 -0.00001 -0.00001 2.27664 A34 2.12039 0.00000 0.00000 0.00001 0.00001 2.12041 A35 1.73311 0.00000 0.00000 -0.00009 -0.00009 1.73303 A36 1.86684 0.00000 0.00000 0.00003 0.00003 1.86687 A37 1.58851 0.00000 0.00000 0.00005 0.00005 1.58856 A38 1.87252 0.00000 0.00000 0.00001 0.00001 1.87252 A39 2.08131 0.00000 0.00000 -0.00002 -0.00002 2.08129 A40 2.20583 0.00000 0.00000 0.00001 0.00001 2.20583 A41 1.86690 0.00000 0.00000 -0.00003 -0.00003 1.86687 A42 1.73290 0.00000 0.00000 0.00012 0.00012 1.73302 A43 1.58862 0.00000 0.00000 -0.00006 -0.00006 1.58856 A44 1.87253 0.00000 0.00000 -0.00001 -0.00001 1.87252 A45 2.20584 0.00000 0.00000 -0.00001 -0.00001 2.20583 A46 2.08128 0.00000 0.00000 0.00001 0.00001 2.08129 A47 1.88593 0.00000 0.00000 0.00000 0.00000 1.88594 A48 2.27663 0.00000 0.00000 0.00001 0.00001 2.27664 A49 2.12042 0.00000 0.00000 -0.00001 -0.00001 2.12041 A50 1.83396 0.00000 0.00000 0.00000 0.00000 1.83396 A51 1.12736 0.00000 0.00000 -0.00015 -0.00015 1.12721 A52 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 D1 2.97003 0.00000 0.00000 0.00005 0.00005 2.97008 D2 -0.62120 0.00000 0.00000 0.00000 0.00000 -0.62120 D3 1.18193 0.00000 0.00000 0.00012 0.00012 1.18205 D4 0.08087 0.00000 0.00000 0.00005 0.00005 0.08091 D5 2.77283 0.00000 0.00000 -0.00001 -0.00001 2.77282 D6 -1.70723 0.00000 0.00000 0.00011 0.00011 -1.70712 D7 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D8 -2.89047 0.00000 0.00000 -0.00006 -0.00006 -2.89053 D9 2.89059 0.00000 0.00000 -0.00006 -0.00006 2.89054 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 0.58776 0.00000 0.00000 0.00016 0.00016 0.58791 D12 2.78849 0.00000 0.00000 0.00018 0.00018 2.78867 D13 -1.50285 0.00000 0.00000 0.00017 0.00017 -1.50269 D14 -2.98803 0.00000 0.00000 0.00010 0.00010 -2.98793 D15 -0.78729 0.00000 0.00000 0.00012 0.00012 -0.78717 D16 1.20454 0.00000 0.00000 0.00011 0.00011 1.20465 D17 -1.17174 0.00000 0.00000 0.00012 0.00012 -1.17162 D18 1.02899 0.00000 0.00000 0.00014 0.00014 1.02914 D19 3.02083 0.00000 0.00000 0.00014 0.00014 3.02097 D20 -2.95926 0.00000 0.00000 -0.00017 -0.00017 -2.95943 D21 -1.01508 0.00000 0.00000 -0.00019 -0.00019 -1.01527 D22 1.23172 0.00000 0.00000 -0.00015 -0.00015 1.23156 D23 1.21331 0.00000 0.00000 -0.00016 -0.00016 1.21316 D24 -3.12570 0.00000 0.00000 -0.00017 -0.00017 -3.12587 D25 -0.87890 0.00000 0.00000 -0.00014 -0.00014 -0.87904 D26 -0.85160 0.00000 0.00000 -0.00020 -0.00020 -0.85180 D27 1.09257 0.00000 0.00000 -0.00021 -0.00021 1.09236 D28 -2.94382 0.00000 0.00000 -0.00018 -0.00018 -2.94399 D29 -2.97013 0.00000 0.00000 0.00005 0.00005 -2.97008 D30 -0.08097 0.00000 0.00000 0.00005 0.00005 -0.08092 D31 0.62120 0.00000 0.00000 0.00000 0.00000 0.62120 D32 -2.77282 0.00000 0.00000 0.00000 0.00000 -2.77282 D33 -1.18217 0.00000 0.00000 0.00012 0.00012 -1.18205 D34 1.70700 0.00000 0.00000 0.00012 0.00012 1.70711 D35 -2.78886 0.00000 0.00000 0.00018 0.00018 -2.78868 D36 1.50252 0.00000 0.00000 0.00016 0.00016 1.50268 D37 -0.58808 0.00000 0.00000 0.00015 0.00015 -0.58792 D38 0.78703 0.00000 0.00000 0.00013 0.00013 0.78717 D39 -1.20478 0.00000 0.00000 0.00011 0.00011 -1.20466 D40 2.98782 0.00000 0.00000 0.00011 0.00011 2.98793 D41 -1.02929 0.00000 0.00000 0.00014 0.00014 -1.02915 D42 -3.02110 0.00000 0.00000 0.00013 0.00013 -3.02097 D43 1.17150 0.00000 0.00000 0.00012 0.00012 1.17161 D44 1.01547 0.00000 0.00000 -0.00019 -0.00019 1.01528 D45 2.95959 0.00000 0.00000 -0.00016 -0.00016 2.95944 D46 -1.23140 0.00000 0.00000 -0.00015 -0.00015 -1.23155 D47 3.12606 0.00000 0.00000 -0.00018 -0.00018 3.12588 D48 -1.21300 0.00000 0.00000 -0.00015 -0.00015 -1.21315 D49 0.87919 0.00000 0.00000 -0.00014 -0.00014 0.87905 D50 -1.09214 0.00000 0.00000 -0.00021 -0.00021 -1.09235 D51 0.85198 0.00000 0.00000 -0.00017 -0.00017 0.85181 D52 2.94417 0.00000 0.00000 -0.00016 -0.00016 2.94400 D53 1.32756 0.00000 0.00000 0.00014 0.00014 1.32771 D54 -2.95262 0.00000 0.00000 0.00018 0.00018 -2.95244 D55 -0.88451 0.00000 0.00000 0.00018 0.00018 -0.88433 D56 0.00023 0.00000 0.00000 -0.00022 -0.00022 0.00001 D57 -2.19232 0.00000 0.00000 -0.00027 -0.00027 -2.19259 D58 2.06272 0.00000 0.00000 -0.00026 -0.00026 2.06247 D59 2.19287 0.00000 0.00000 -0.00027 -0.00027 2.19261 D60 0.00033 0.00000 0.00000 -0.00032 -0.00032 0.00001 D61 -2.02782 0.00000 0.00000 -0.00030 -0.00030 -2.02812 D62 -2.06220 0.00000 0.00000 -0.00025 -0.00025 -2.06245 D63 2.02844 0.00000 0.00000 -0.00031 -0.00031 2.02814 D64 0.00030 0.00000 0.00000 -0.00029 -0.00029 0.00001 D65 0.27968 0.00000 0.00000 -0.00026 -0.00026 0.27941 D66 -1.53536 0.00000 0.00000 -0.00024 -0.00024 -1.53560 D67 1.86521 0.00000 0.00000 0.00002 0.00002 1.86523 D68 -0.07447 0.00000 0.00000 0.00002 0.00002 -0.07445 D69 -2.73466 0.00000 0.00000 0.00002 0.00002 -2.73464 D70 -1.25480 0.00000 0.00000 0.00001 0.00001 -1.25479 D71 3.08871 0.00000 0.00000 0.00001 0.00001 3.08872 D72 0.42851 0.00000 0.00000 0.00001 0.00001 0.42852 D73 -1.06121 0.00000 0.00000 0.00013 0.00013 -1.06107 D74 0.12235 0.00000 0.00000 -0.00003 -0.00003 0.12233 D75 2.06113 0.00000 0.00000 0.00014 0.00014 2.06127 D76 -3.03850 0.00000 0.00000 -0.00002 -0.00002 -3.03852 D77 -0.00020 0.00000 0.00000 0.00020 0.00020 -0.00001 D78 -1.84613 0.00000 0.00000 0.00007 0.00007 -1.84605 D79 1.82115 0.00000 0.00000 0.00009 0.00009 1.82124 D80 1.84593 0.00000 0.00000 0.00012 0.00012 1.84605 D81 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D82 -2.61590 0.00000 0.00000 0.00001 0.00001 -2.61590 D83 -1.82135 0.00000 0.00000 0.00011 0.00011 -1.82124 D84 2.61591 0.00000 0.00000 -0.00002 -0.00002 2.61590 D85 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D86 -1.86521 0.00000 0.00000 -0.00002 -0.00002 -1.86523 D87 1.25480 0.00000 0.00000 -0.00001 -0.00001 1.25479 D88 0.07446 0.00000 0.00000 -0.00001 -0.00001 0.07445 D89 -3.08872 0.00000 0.00000 0.00000 0.00000 -3.08872 D90 2.73467 0.00000 0.00000 -0.00002 -0.00002 2.73464 D91 -0.42851 0.00000 0.00000 -0.00001 -0.00001 -0.42852 D92 1.59135 0.00000 0.00000 -0.00002 -0.00002 1.59132 D93 -0.12235 0.00000 0.00000 0.00002 0.00002 -0.12233 D94 -1.53099 0.00000 0.00000 -0.00003 -0.00003 -1.53102 D95 3.03851 0.00000 0.00000 0.00001 0.00001 3.03852 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-3.909007D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4034 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5145 -DE/DX = 0.0 ! ! R6 R(2,16) 2.2907 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5145 -DE/DX = 0.0 ! ! R10 R(3,17) 2.2905 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0877 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0979 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5584 -DE/DX = 0.0 ! ! R15 R(10,19) 2.7916 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0935 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0979 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4794 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4002 -DE/DX = 0.0 ! ! R20 R(15,22) 1.2021 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3979 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0801 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4794 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0801 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4002 -DE/DX = 0.0 ! ! R26 R(18,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5759 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1775 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6476 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.6431 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.3322 -DE/DX = 0.0 ! ! A6 A(1,2,16) 94.7902 -DE/DX = 0.0 ! ! A7 A(6,2,12) 116.1101 -DE/DX = 0.0 ! ! A8 A(6,2,16) 98.3619 -DE/DX = 0.0 ! ! A9 A(12,2,16) 99.1556 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.6434 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.3278 -DE/DX = 0.0 ! ! A12 A(4,3,17) 94.7873 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.1117 -DE/DX = 0.0 ! ! A14 A(7,3,17) 98.3566 -DE/DX = 0.0 ! ! A15 A(9,3,17) 99.1697 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5756 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.6481 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.1773 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.8164 -DE/DX = 0.0 ! ! A20 A(3,9,11) 106.438 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.8488 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.4163 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6835 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2165 -DE/DX = 0.0 ! ! A25 A(9,10,19) 110.3318 -DE/DX = 0.0 ! ! A26 A(2,12,9) 112.8468 -DE/DX = 0.0 ! ! A27 A(2,12,13) 110.8123 -DE/DX = 0.0 ! ! A28 A(2,12,14) 106.4426 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6849 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.2159 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.4172 -DE/DX = 0.0 ! ! A32 A(16,15,19) 108.0563 -DE/DX = 0.0 ! ! A33 A(16,15,22) 130.4427 -DE/DX = 0.0 ! ! A34 A(19,15,22) 121.4896 -DE/DX = 0.0 ! ! A35 A(2,16,15) 99.3001 -DE/DX = 0.0 ! ! A36 A(2,16,17) 106.9618 -DE/DX = 0.0 ! ! A37 A(2,16,20) 91.0149 -DE/DX = 0.0 ! ! A38 A(15,16,17) 107.2873 -DE/DX = 0.0 ! ! A39 A(15,16,20) 119.2501 -DE/DX = 0.0 ! ! A40 A(17,16,20) 126.3845 -DE/DX = 0.0 ! ! A41 A(3,17,16) 106.9656 -DE/DX = 0.0 ! ! A42 A(3,17,18) 99.2876 -DE/DX = 0.0 ! ! A43 A(3,17,21) 91.0212 -DE/DX = 0.0 ! ! A44 A(16,17,18) 107.2881 -DE/DX = 0.0 ! ! A45 A(16,17,21) 126.3853 -DE/DX = 0.0 ! ! A46 A(18,17,21) 119.2487 -DE/DX = 0.0 ! ! A47 A(17,18,19) 108.056 -DE/DX = 0.0 ! ! A48 A(17,18,23) 130.4414 -DE/DX = 0.0 ! ! A49 A(19,18,23) 121.4913 -DE/DX = 0.0 ! ! A50 A(10,19,15) 105.0784 -DE/DX = 0.0 ! ! A51 A(10,19,18) 64.593 -DE/DX = 0.0 ! ! A52 A(15,19,18) 108.8154 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 170.1702 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -35.5919 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 67.7195 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 4.6334 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 158.8714 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -97.8172 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0037 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -165.6116 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.6189 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0036 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) 33.6759 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 159.769 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -86.1072 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) -171.2017 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -45.1087 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 69.0151 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) -67.136 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) 58.957 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) 173.0808 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -169.5529 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -58.16 -DE/DX = 0.0 ! ! D22 D(1,2,16,20) 70.5721 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) 69.5178 -DE/DX = 0.0 ! ! D24 D(6,2,16,17) -179.0893 -DE/DX = 0.0 ! ! D25 D(6,2,16,20) -50.3572 -DE/DX = 0.0 ! ! D26 D(12,2,16,15) -48.7932 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 62.5997 -DE/DX = 0.0 ! ! D28 D(12,2,16,20) -168.6682 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -170.176 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -4.6391 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 35.592 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) -158.8711 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) -67.7333 -DE/DX = 0.0 ! ! D34 D(17,3,4,8) 97.8037 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) -159.79 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) 86.0878 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) -33.6942 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) 45.0936 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) -69.0286 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) 171.1894 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) -58.974 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) -173.0962 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) 67.1217 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) 58.1822 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) 169.5723 -DE/DX = 0.0 ! ! D46 D(4,3,17,21) -70.5543 -DE/DX = 0.0 ! ! D47 D(7,3,17,16) 179.1102 -DE/DX = 0.0 ! ! D48 D(7,3,17,18) -69.4998 -DE/DX = 0.0 ! ! D49 D(7,3,17,21) 50.3737 -DE/DX = 0.0 ! ! D50 D(9,3,17,16) -62.5751 -DE/DX = 0.0 ! ! D51 D(9,3,17,18) 48.815 -DE/DX = 0.0 ! ! D52 D(9,3,17,21) 168.6885 -DE/DX = 0.0 ! ! D53 D(3,9,10,19) 76.0639 -DE/DX = 0.0 ! ! D54 D(11,9,10,19) -169.1725 -DE/DX = 0.0 ! ! D55 D(12,9,10,19) -50.6786 -DE/DX = 0.0 ! ! D56 D(3,9,12,2) 0.0131 -DE/DX = 0.0 ! ! D57 D(3,9,12,13) -125.6105 -DE/DX = 0.0 ! ! D58 D(3,9,12,14) 118.1854 -DE/DX = 0.0 ! ! D59 D(10,9,12,2) 125.6424 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0188 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.1853 -DE/DX = 0.0 ! ! D62 D(11,9,12,2) -118.1551 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.2213 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0172 -DE/DX = 0.0 ! ! D65 D(9,10,19,15) 16.0243 -DE/DX = 0.0 ! ! D66 D(9,10,19,18) -87.9695 -DE/DX = 0.0 ! ! D67 D(19,15,16,2) 106.8685 -DE/DX = 0.0 ! ! D68 D(19,15,16,17) -4.2667 -DE/DX = 0.0 ! ! D69 D(19,15,16,20) -156.6847 -DE/DX = 0.0 ! ! D70 D(22,15,16,2) -71.895 -DE/DX = 0.0 ! ! D71 D(22,15,16,17) 176.9698 -DE/DX = 0.0 ! ! D72 D(22,15,16,20) 24.5518 -DE/DX = 0.0 ! ! D73 D(16,15,19,10) -60.8026 -DE/DX = 0.0 ! ! D74 D(16,15,19,18) 7.0104 -DE/DX = 0.0 ! ! D75 D(22,15,19,10) 118.0939 -DE/DX = 0.0 ! ! D76 D(22,15,19,18) -174.0932 -DE/DX = 0.0 ! ! D77 D(2,16,17,3) -0.0117 -DE/DX = 0.0 ! ! D78 D(2,16,17,18) -105.7752 -DE/DX = 0.0 ! ! D79 D(2,16,17,21) 104.3442 -DE/DX = 0.0 ! ! D80 D(15,16,17,3) 105.7639 -DE/DX = 0.0 ! ! D81 D(15,16,17,18) 0.0004 -DE/DX = 0.0 ! ! D82 D(15,16,17,21) -149.8802 -DE/DX = 0.0 ! ! D83 D(20,16,17,3) -104.3556 -DE/DX = 0.0 ! ! D84 D(20,16,17,18) 149.8809 -DE/DX = 0.0 ! ! D85 D(20,16,17,21) 0.0003 -DE/DX = 0.0 ! ! D86 D(3,17,18,19) -106.8686 -DE/DX = 0.0 ! ! D87 D(3,17,18,23) 71.8948 -DE/DX = 0.0 ! ! D88 D(16,17,18,19) 4.266 -DE/DX = 0.0 ! ! D89 D(16,17,18,23) -176.9705 -DE/DX = 0.0 ! ! D90 D(21,17,18,19) 156.6848 -DE/DX = 0.0 ! ! D91 D(21,17,18,23) -24.5518 -DE/DX = 0.0 ! ! D92 D(17,18,19,10) 91.1774 -DE/DX = 0.0 ! ! D93 D(17,18,19,15) -7.0101 -DE/DX = 0.0 ! ! D94 D(23,18,19,10) -87.719 -DE/DX = 0.0 ! ! 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communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 26 minutes 23.6 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 18:18:50 2013.