Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81951/Gau-20926.inp" -scrdir="/home/scan-user-1/run/81951/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20927. 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 1-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5539454.cx1b/rwf -------------------------------------------------------------------- # opt=(calcall,qst3) freq am1 scrf=(solvent=water) geom=connectivity -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2201,71=2,72=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,53=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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1,27=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=2,16=1,25=1,41=700000,70=2205,71=2,72=1,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5,53=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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1,27=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 -0.61172 0.79254 3.54696 C -1.18512 2.14444 1.10066 C -1.96012 2.30891 2.18552 C -1.57855 1.72242 3.47515 H -0.35171 0.33165 4.49744 H -1.44885 2.60767 0.15235 H -2.87401 2.89635 2.13165 H -2.10914 2.04251 4.36913 C 0.11952 1.3864 1.19977 H 0.38387 0.93604 0.23576 H 0.92447 2.10579 1.42931 C 0.07241 0.30108 2.29118 H 1.08674 -0.05192 2.51151 H -0.47925 -0.57745 1.91433 C 3.87711 -1.64994 -0.93124 C 3.00301 -1.13612 0.16258 C 3.36984 -1.72963 1.30158 C 4.49894 -2.6562 0.99969 O 4.76257 -2.56616 -0.36606 H 2.2253 -0.40584 -0.01914 H 2.9728 -1.61522 2.3018 O 3.88313 -1.37936 -2.09799 O 5.11657 -3.37515 1.73197 Add virtual bond connecting atoms H20 and H10 Dist= 4.33D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11719 -1.29716 -0.03839 C -1.11778 1.2969 -0.03912 C -2.33567 0.66882 -0.68513 C -2.33543 -0.67008 -0.68465 H -1.13229 -2.38946 -0.06351 H -1.13371 2.38917 -0.06502 H -3.13741 1.27759 -1.09406 H -3.13696 -1.27943 -1.09311 C -1.04005 0.77794 1.425 H -0.14418 1.17653 1.91491 H -1.89839 1.16658 1.981 C -1.03912 -0.77734 1.42538 H -1.89638 -1.16684 1.98246 H -0.14226 -1.17463 1.91465 C 1.44782 1.15075 -0.18385 C 0.12383 0.76979 -0.82756 C 0.12405 -0.76991 -0.82743 C 1.44821 -1.15048 -0.18385 O 2.15246 0.00026 0.16294 H 0.11111 1.19255 -1.83695 H 0.11089 -1.1929 -1.8367 O 1.88887 2.24185 0.03814 O 1.88961 -2.24142 0.03816 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20943 -1.32316 0.01836 C -1.21003 1.2709 0.01764 C -2.42792 0.64282 -0.62838 C -2.42767 -0.69608 -0.6279 H -1.22454 -2.41546 -0.00675 H -1.22595 2.36316 -0.00827 H -3.22966 1.25159 -1.03731 H -3.22921 -1.30543 -1.03636 C -1.1323 0.75193 1.48176 H -0.23643 1.15053 1.97167 H -1.99064 1.14058 2.03775 C -1.13136 -0.80335 1.48214 H -1.98863 -1.19284 2.03922 H -0.2345 -1.20063 1.9714 C 1.93632 1.1111 -0.45902 C 0.61234 0.73014 -1.10273 C 0.61256 -0.80956 -1.1026 C 1.93671 -1.19013 -0.45902 O 2.64096 -0.03939 -0.11223 H 0.59961 1.1529 -2.11212 H 0.59939 -1.23255 -2.11187 O 2.37738 2.20219 -0.23703 O 2.37811 -2.28107 -0.23701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5149 1.3434 1.5149 calculate D2E/DX2 analyti! ! R2 R(1,5) 1.0927 1.0879 1.0927 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.5553 1.5121 1.5553 calculate D2E/DX2 analyti! ! R4 R(1,17) 2.2 5.2207 1.5624 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.515 1.3434 1.515 calculate D2E/DX2 analyti! ! R6 R(2,6) 1.0927 1.0879 1.0927 calculate D2E/DX2 analyti! ! R7 R(2,9) 1.5553 1.5121 1.5553 calculate D2E/DX2 analyti! ! R8 R(2,16) 2.2065 5.4021 1.5624 calculate D2E/DX2 analyti! ! R9 R(3,4) 1.3389 1.4672 1.3389 calculate D2E/DX2 analyti! ! R10 R(3,7) 1.0866 1.0877 1.0866 calculate D2E/DX2 analyti! ! R11 R(4,8) 1.0866 1.0877 1.0866 calculate D2E/DX2 analyti! ! R12 R(9,10) 1.0961 1.0964 1.0961 calculate D2E/DX2 analyti! ! R13 R(9,11) 1.094 1.1037 1.094 calculate D2E/DX2 analyti! ! R14 R(9,12) 1.5553 1.5399 1.5553 calculate D2E/DX2 analyti! ! R15 R(10,20) 4.1685 2.2927 3.7606 calculate D2E/DX2 analyti! ! R16 R(12,13) 1.0941 1.0964 1.0941 calculate D2E/DX2 analyti! ! R17 R(12,14) 1.0962 1.1037 1.0962 calculate D2E/DX2 analyti! ! R18 R(15,16) 1.5207 1.4915 1.5207 calculate D2E/DX2 analyti! ! R19 R(15,19) 1.393 1.3939 1.393 calculate D2E/DX2 analyti! ! R20 R(15,22) 1.1976 1.1977 1.1976 calculate D2E/DX2 analyti! ! R21 R(16,17) 1.5397 1.3357 1.5397 calculate D2E/DX2 analyti! ! R22 R(16,20) 1.0944 1.0822 1.0944 calculate D2E/DX2 analyti! ! R23 R(17,18) 1.5207 1.4915 1.5207 calculate D2E/DX2 analyti! ! R24 R(17,21) 1.0944 1.0822 1.0944 calculate D2E/DX2 analyti! ! R25 R(18,19) 1.393 1.3939 1.393 calculate D2E/DX2 analyti! ! R26 R(18,23) 1.1976 1.1978 1.1976 calculate D2E/DX2 analyti! ! A1 A(4,1,5) 113.1328 120.7962 113.1328 calculate D2E/DX2 analyti! ! A2 A(4,1,12) 107.6686 120.411 107.6686 calculate D2E/DX2 analyti! ! A3 A(4,1,17) 110.6092 149.3514 106.4828 calculate D2E/DX2 analyti! ! A4 A(5,1,12) 110.8808 118.6703 110.8808 calculate D2E/DX2 analyti! ! A5 A(5,1,17) 103.4804 89.3597 109.6764 calculate D2E/DX2 analyti! ! A6 A(12,1,17) 111.097 30.7696 108.8217 calculate D2E/DX2 analyti! ! A7 A(3,2,6) 113.1165 120.7962 113.1165 calculate D2E/DX2 analyti! ! A8 A(3,2,9) 107.6535 120.411 107.6535 calculate D2E/DX2 analyti! ! A9 A(3,2,16) 110.2326 131.4418 106.4869 calculate D2E/DX2 analyti! ! A10 A(6,2,9) 110.8908 118.6703 110.8908 calculate D2E/DX2 analyti! ! A11 A(6,2,16) 104.1809 107.1677 109.6861 calculate D2E/DX2 analyti! ! A12 A(9,2,16) 110.7892 15.8565 108.8296 calculate D2E/DX2 analyti! ! A13 A(2,3,4) 114.4746 120.7208 114.4746 calculate D2E/DX2 analyti! ! A14 A(2,3,7) 121.4254 120.7196 121.4254 calculate D2E/DX2 analyti! ! A15 A(4,3,7) 124.0932 118.5486 124.0932 calculate D2E/DX2 analyti! ! A16 A(1,4,3) 114.4712 120.7208 114.4712 calculate D2E/DX2 analyti! ! A17 A(1,4,8) 121.4294 120.7196 121.4294 calculate D2E/DX2 analyti! ! A18 A(3,4,8) 124.0928 118.5486 124.0928 calculate D2E/DX2 analyti! ! A19 A(2,9,10) 109.8924 110.8744 109.8924 calculate D2E/DX2 analyti! ! A20 A(2,9,11) 108.703 108.429 108.703 calculate D2E/DX2 analyti! ! A21 A(2,9,12) 109.5076 111.9238 109.5076 calculate D2E/DX2 analyti! ! A22 A(10,9,11) 106.5533 105.9477 106.5533 calculate D2E/DX2 analyti! ! A23 A(10,9,12) 111.2872 109.9409 111.2872 calculate D2E/DX2 analyti! ! A24 A(11,9,12) 110.8292 109.5299 110.8292 calculate D2E/DX2 analyti! ! A25 A(9,10,20) 74.113 122.1292 67.1149 calculate D2E/DX2 analyti! ! A26 A(1,12,9) 109.5094 111.9238 109.5094 calculate D2E/DX2 analyti! ! A27 A(1,12,13) 108.7178 110.8744 108.7178 calculate D2E/DX2 analyti! ! A28 A(1,12,14) 109.8778 108.429 109.8778 calculate D2E/DX2 analyti! ! A29 A(9,12,13) 110.8343 109.9409 110.8343 calculate D2E/DX2 analyti! ! A30 A(9,12,14) 111.2864 109.5299 111.2864 calculate D2E/DX2 analyti! ! A31 A(13,12,14) 106.547 105.9477 106.547 calculate D2E/DX2 analyti! ! A32 A(16,15,19) 109.8097 107.5402 109.8097 calculate D2E/DX2 analyti! ! A33 A(16,15,22) 128.8548 129.7575 128.8548 calculate D2E/DX2 analyti! ! A34 A(19,15,22) 121.333 122.7022 121.333 calculate D2E/DX2 analyti! ! A35 A(2,16,15) 116.2795 142.2719 113.1889 calculate D2E/DX2 analyti! ! A36 A(2,16,17) 104.1908 109.5529 109.7215 calculate D2E/DX2 analyti! ! A37 A(2,16,20) 111.3479 20.3176 109.0177 calculate D2E/DX2 analyti! ! A38 A(15,16,17) 104.4992 108.1405 104.4992 calculate D2E/DX2 analyti! ! A39 A(15,16,20) 107.6839 122.0388 107.6839 calculate D2E/DX2 analyti! ! A40 A(17,16,20) 112.7287 129.8208 112.7287 calculate D2E/DX2 analyti! ! A41 A(1,17,16) 103.4962 86.7117 109.7173 calculate D2E/DX2 analyti! ! A42 A(1,17,18) 116.5567 164.693 113.1772 calculate D2E/DX2 analyti! ! A43 A(1,17,21) 111.6971 43.2488 109.0101 calculate D2E/DX2 analyti! ! A44 A(16,17,18) 104.5026 108.1402 104.5026 calculate D2E/DX2 analyti! ! A45 A(16,17,21) 112.7323 129.8208 112.7323 calculate D2E/DX2 analyti! ! A46 A(18,17,21) 107.7009 122.039 107.7009 calculate D2E/DX2 analyti! ! A47 A(17,18,19) 109.807 107.5405 109.807 calculate D2E/DX2 analyti! ! A48 A(17,18,23) 128.8562 129.7561 128.8562 calculate D2E/DX2 analyti! ! A49 A(19,18,23) 121.3342 122.7034 121.3342 calculate D2E/DX2 analyti! ! A50 A(15,19,18) 111.3807 108.6386 111.3807 calculate D2E/DX2 analyti! ! A51 A(10,20,16) 25.6505 162.4539 22.9237 calculate D2E/DX2 analyti! ! D1 D(5,1,4,3) -179.1241 -177.8472 -179.1241 calculate D2E/DX2 analyti! ! D2 D(5,1,4,8) 1.7752 0.9276 1.7752 calculate D2E/DX2 analyti! ! D3 D(12,1,4,3) 57.9972 -1.9253 57.9972 calculate D2E/DX2 analyti! ! D4 D(12,1,4,8) -121.1034 176.8495 -121.1034 calculate D2E/DX2 analyti! ! D5 D(17,1,4,3) -63.5624 13.5271 -58.5771 calculate D2E/DX2 analyti! ! D6 D(17,1,4,8) 117.3369 -167.6981 122.3223 calculate D2E/DX2 analyti! ! D7 D(4,1,12,9) -54.9422 30.0189 -54.9422 calculate D2E/DX2 analyti! ! D8 D(4,1,12,13) 66.2861 153.1769 66.2861 calculate D2E/DX2 analyti! ! D9 D(4,1,12,14) -177.4656 -90.9086 -177.4656 calculate D2E/DX2 analyti! ! D10 D(5,1,12,9) -179.1927 -153.9735 -179.1927 calculate D2E/DX2 analyti! ! D11 D(5,1,12,13) -57.9645 -30.8155 -57.9645 calculate D2E/DX2 analyti! ! D12 D(5,1,12,14) 58.2839 85.099 58.2839 calculate D2E/DX2 analyti! ! D13 D(17,1,12,9) 66.313 -134.5849 60.0927 calculate D2E/DX2 analyti! ! D14 D(17,1,12,13) -172.4587 -11.4269 -178.679 calculate D2E/DX2 analyti! ! D15 D(17,1,12,14) -56.2104 104.4876 -62.4307 calculate D2E/DX2 analyti! ! D16 D(4,1,17,16) 56.9605 -9.8272 55.6136 calculate D2E/DX2 analyti! ! D17 D(4,1,17,18) 171.0318 -176.0903 171.8972 calculate D2E/DX2 analyti! ! D18 D(4,1,17,21) -64.5866 165.9337 -68.2797 calculate D2E/DX2 analyti! ! D19 D(5,1,17,16) 178.4111 179.9268 178.3594 calculate D2E/DX2 analyti! ! D20 D(5,1,17,18) -67.5176 13.6637 -65.357 calculate D2E/DX2 analyti! ! D21 D(5,1,17,21) 56.864 -4.3122 54.466 calculate D2E/DX2 analyti! ! D22 D(12,1,17,16) -62.5541 16.862 -60.1878 calculate D2E/DX2 analyti! ! D23 D(12,1,17,18) 51.5172 -149.401 56.0958 calculate D2E/DX2 analyti! ! D24 D(12,1,17,21) 175.8988 -167.377 175.9189 calculate D2E/DX2 analyti! ! D25 D(6,2,3,4) 179.1354 -177.8472 179.1354 calculate D2E/DX2 analyti! ! D26 D(6,2,3,7) -1.7713 0.9276 -1.7713 calculate D2E/DX2 analyti! ! D27 D(9,2,3,4) -57.9949 -1.9253 -57.9949 calculate D2E/DX2 analyti! ! D28 D(9,2,3,7) 121.0985 176.8495 121.0985 calculate D2E/DX2 analyti! ! D29 D(16,2,3,4) 62.9534 12.2103 58.5833 calculate D2E/DX2 analyti! ! D30 D(16,2,3,7) -117.9533 -169.0149 -122.3233 calculate D2E/DX2 analyti! ! D31 D(3,2,9,10) 177.5264 153.1769 177.5264 calculate D2E/DX2 analyti! ! D32 D(3,2,9,11) -66.2181 -90.9086 -66.2181 calculate D2E/DX2 analyti! ! D33 D(3,2,9,12) 54.9937 30.0189 54.9937 calculate D2E/DX2 analyti! ! D34 D(6,2,9,10) -58.2473 -30.8155 -58.2473 calculate D2E/DX2 analyti! ! D35 D(6,2,9,11) 58.0082 85.099 58.0082 calculate D2E/DX2 analyti! ! D36 D(6,2,9,12) 179.22 -153.9735 179.22 calculate D2E/DX2 analyti! ! D37 D(16,2,9,10) 56.9278 15.2464 62.4906 calculate D2E/DX2 analyti! ! D38 D(16,2,9,11) 173.1834 131.1609 178.7461 calculate D2E/DX2 analyti! ! D39 D(16,2,9,12) -65.6048 -107.9116 -60.0421 calculate D2E/DX2 analyti! ! D40 D(3,2,16,15) -171.1011 168.2331 -171.8704 calculate D2E/DX2 analyti! ! D41 D(3,2,16,17) -56.7154 -9.2025 -55.5812 calculate D2E/DX2 analyti! ! D42 D(3,2,16,20) 65.0688 174.4543 68.3154 calculate D2E/DX2 analyti! ! D43 D(6,2,16,15) 67.2506 -2.7337 65.3955 calculate D2E/DX2 analyti! ! D44 D(6,2,16,17) -178.3637 179.8307 -178.3154 calculate D2E/DX2 analyti! ! D45 D(6,2,16,20) -56.5796 3.4875 -54.4188 calculate D2E/DX2 analyti! ! D46 D(9,2,16,15) -52.0466 -141.3372 -56.0805 calculate D2E/DX2 analyti! ! D47 D(9,2,16,17) 62.339 41.2272 60.2087 calculate D2E/DX2 analyti! ! D48 D(9,2,16,20) -175.8768 -135.116 -175.8948 calculate D2E/DX2 analyti! ! D49 D(2,3,4,1) -0.0099 -13.7754 -0.0099 calculate D2E/DX2 analyti! ! D50 D(2,3,4,8) 179.0634 167.4236 179.0634 calculate D2E/DX2 analyti! ! D51 D(7,3,4,1) -179.0756 167.4236 -179.0756 calculate D2E/DX2 analyti! ! D52 D(7,3,4,8) -0.0023 -11.3774 -0.0023 calculate D2E/DX2 analyti! ! D53 D(2,9,10,20) -25.0627 -176.2573 -21.7054 calculate D2E/DX2 analyti! ! D54 D(11,9,10,20) -142.6631 66.3006 -139.3059 calculate D2E/DX2 analyti! ! D55 D(12,9,10,20) 96.4111 -51.9631 99.7683 calculate D2E/DX2 analyti! ! D56 D(2,9,12,1) -0.0378 -42.129 -0.0378 calculate D2E/DX2 analyti! ! D57 D(2,9,12,13) -119.9784 -165.8133 -119.9784 calculate D2E/DX2 analyti! ! D58 D(2,9,12,14) 121.6424 78.1585 121.6424 calculate D2E/DX2 analyti! ! D59 D(10,9,12,1) -121.7356 -165.8133 -121.7356 calculate D2E/DX2 analyti! ! D60 D(10,9,12,13) 118.3238 70.5025 118.3238 calculate D2E/DX2 analyti! ! D61 D(10,9,12,14) -0.0554 -45.5258 -0.0554 calculate D2E/DX2 analyti! ! D62 D(11,9,12,1) 119.8802 78.1585 119.8802 calculate D2E/DX2 analyti! ! D63 D(11,9,12,13) -0.0604 -45.5258 -0.0604 calculate D2E/DX2 analyti! ! D64 D(11,9,12,14) -118.4396 -161.5541 -118.4396 calculate D2E/DX2 analyti! ! D65 D(9,10,20,16) -94.7524 36.8626 -77.6235 calculate D2E/DX2 analyti! ! D66 D(19,15,16,2) 114.0465 -177.4546 119.1733 calculate D2E/DX2 analyti! ! D67 D(19,15,16,17) -0.1646 0.0025 -0.1646 calculate D2E/DX2 analyti! ! D68 D(19,15,16,20) -120.252 -179.9987 -120.252 calculate D2E/DX2 analyti! ! D69 D(22,15,16,2) -65.3707 2.543 -60.2438 calculate D2E/DX2 analyti! ! D70 D(22,15,16,17) -179.5818 -179.9999 -179.5818 calculate D2E/DX2 analyti! ! D71 D(22,15,16,20) 60.3308 -0.0011 60.3308 calculate D2E/DX2 analyti! ! D72 D(16,15,19,18) 0.2912 0.0005 0.2912 calculate D2E/DX2 analyti! ! D73 D(22,15,19,18) 179.7598 -179.9973 179.7598 calculate D2E/DX2 analyti! ! D74 D(2,16,17,1) -0.0148 2.1272 -0.0215 calculate D2E/DX2 analyti! ! D75 D(2,16,17,18) -122.494 178.3448 -121.6597 calculate D2E/DX2 analyti! ! D76 D(2,16,17,21) 120.8341 -1.6537 121.6684 calculate D2E/DX2 analyti! ! D77 D(15,16,17,1) 122.4718 -176.2218 121.6308 calculate D2E/DX2 analyti! ! D78 D(15,16,17,18) -0.0075 -0.0042 -0.0075 calculate D2E/DX2 analyti! ! D79 D(15,16,17,21) -116.6793 179.9973 -116.6793 calculate D2E/DX2 analyti! ! D80 D(20,16,17,1) -120.8806 3.7795 -121.7216 calculate D2E/DX2 analyti! ! D81 D(20,16,17,18) 116.6402 179.9971 116.6402 calculate D2E/DX2 analyti! ! D82 D(20,16,17,21) -0.0317 -0.0014 -0.0317 calculate D2E/DX2 analyti! ! D83 D(15,16,20,10) -94.7135 166.09 -77.1746 calculate D2E/DX2 analyti! ! D84 D(17,16,20,10) 150.5488 -13.9114 168.0876 calculate D2E/DX2 analyti! ! D85 D(1,17,18,19) -113.3246 165.5583 -119.1514 calculate D2E/DX2 analyti! ! D86 D(1,17,18,23) 66.0861 -14.4493 60.2592 calculate D2E/DX2 analyti! ! D87 D(16,17,18,19) 0.1774 0.0046 0.1774 calculate D2E/DX2 analyti! ! D88 D(16,17,18,23) 179.5881 179.997 179.5881 calculate D2E/DX2 analyti! ! D89 D(21,17,18,19) 120.2791 -179.9967 120.2791 calculate D2E/DX2 analyti! ! D90 D(21,17,18,23) -60.3102 -0.0044 -60.3102 calculate D2E/DX2 analyti! ! D91 D(17,18,19,15) -0.2963 -0.003 -0.2963 calculate D2E/DX2 analyti! ! D92 D(23,18,19,15) -179.759 -179.996 -179.759 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209435 -1.323163 0.018361 2 6 0 -1.210028 1.270899 0.017635 3 6 0 -2.427918 0.642816 -0.628376 4 6 0 -2.427674 -0.696084 -0.627895 5 1 0 -1.224543 -2.415465 -0.006751 6 1 0 -1.225955 2.363164 -0.008269 7 1 0 -3.229661 1.251586 -1.037308 8 1 0 -3.229212 -1.305430 -1.036357 9 6 0 -1.132298 0.751933 1.481757 10 1 0 -0.236432 1.150527 1.971668 11 1 0 -1.990638 1.140577 2.037753 12 6 0 -1.131365 -0.803348 1.482138 13 1 0 -1.988632 -1.192844 2.039217 14 1 0 -0.234504 -1.200630 1.971401 15 6 0 1.936321 1.111099 -0.459024 16 6 0 0.612339 0.730135 -1.102730 17 6 0 0.612558 -0.809561 -1.102602 18 6 0 1.936710 -1.190130 -0.459016 19 8 0 2.640962 -0.039387 -0.112230 20 1 0 0.599613 1.152899 -2.112121 21 1 0 0.599395 -1.232555 -2.111875 22 8 0 2.377377 2.202194 -0.237031 23 8 0 2.378112 -2.281075 -0.237010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594062 0.000000 3 C 2.401675 1.514950 0.000000 4 C 1.514920 2.401748 1.338900 0.000000 5 H 1.092695 3.686473 3.344789 2.188519 0.000000 6 H 3.686460 1.092688 2.188343 3.344707 4.778629 7 H 3.438762 2.278639 1.086563 2.145745 4.304626 8 H 2.278650 3.438819 2.145736 1.086557 2.512163 9 C 2.540374 1.555320 2.478548 2.867993 3.500939 10 H 3.298679 2.186464 3.438111 3.869010 4.196046 11 H 3.279975 2.169611 2.747221 3.266497 4.172809 12 C 1.555296 2.540366 2.868224 2.478742 2.196450 13 H 2.169790 3.280708 3.267824 2.748275 2.502922 14 H 2.186291 3.298076 3.868876 3.438154 2.523705 15 C 4.006158 3.186259 4.392556 4.726402 4.757338 16 C 2.965086 2.206504 3.078278 3.391348 3.803959 17 C 2.200000 2.984135 3.402760 3.079161 2.674837 18 C 3.184935 4.023160 4.736913 4.395503 3.420454 19 O 4.060873 4.069869 5.140559 5.136947 4.538612 20 H 3.733964 2.797245 3.409930 3.845273 4.526958 21 H 2.796064 3.751813 3.857772 3.413669 3.026148 22 O 5.035731 3.715055 5.067116 5.625060 5.860856 23 O 3.722002 5.055305 5.639169 5.075486 3.612506 6 7 8 9 10 6 H 0.000000 7 H 2.511845 0.000000 8 H 4.304484 2.557016 0.000000 9 C 2.196592 3.315761 3.869197 0.000000 10 H 2.523845 4.245417 4.902721 1.096114 0.000000 11 H 2.503131 3.317153 4.119122 1.094040 1.755479 12 C 3.501008 3.869523 3.316001 1.555281 2.204126 13 H 4.173616 4.120728 3.318263 2.196868 2.926800 14 H 4.195557 4.902720 4.245688 2.204152 2.351158 15 C 3.430864 5.200145 5.731985 3.648568 3.260471 16 C 2.691459 3.877776 4.348039 3.118301 3.216996 17 C 3.826731 4.360646 3.874205 3.487362 3.743509 18 C 4.778233 5.743499 5.199361 4.117889 4.013657 19 O 4.553691 6.081660 6.075838 4.171866 3.746721 20 H 3.037043 3.978479 4.675526 4.009519 4.168489 21 H 4.548214 4.689063 3.977471 4.455462 4.801354 22 O 3.614172 5.743080 6.661545 4.168369 3.579993 23 O 5.883075 6.675873 5.747427 4.947350 4.846647 11 12 13 14 15 11 H 0.000000 12 C 2.196794 0.000000 13 H 2.333422 1.094052 0.000000 14 H 2.927398 1.096162 1.755456 0.000000 15 C 4.653575 4.104133 5.191783 3.995439 0.000000 16 C 4.099583 3.474710 4.509404 3.727637 1.520664 17 C 4.521227 3.118041 4.096842 3.212466 2.419809 18 C 5.204815 3.651131 4.652900 3.259019 2.301229 19 O 5.240845 4.166064 5.233767 3.736081 1.392984 20 H 4.891932 4.443184 5.425415 4.786439 2.126327 21 H 5.436858 4.012066 4.891934 4.167679 3.164175 22 O 5.037978 4.929512 5.980770 4.824759 1.197622 23 O 5.997351 4.177986 5.043203 3.587506 3.428019 16 17 18 19 20 16 C 0.000000 17 C 1.539696 0.000000 18 C 2.419864 1.520662 0.000000 19 O 2.385071 2.385042 1.392997 0.000000 20 H 1.094423 2.206931 3.163917 3.096484 0.000000 21 H 2.206965 1.094408 2.126536 3.096809 2.385454 22 O 2.455962 3.596452 3.428021 2.260473 2.788804 23 O 3.596500 2.455969 1.197616 2.260492 4.297822 21 22 23 21 H 0.000000 22 O 4.298111 0.000000 23 O 2.788969 4.483269 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 -1.423401 -1.299220 -0.051391 2 6 0 -1.440671 1.294780 -0.056435 3 6 0 -2.557298 0.658147 -0.858256 4 6 0 -2.548460 -0.680721 -0.855556 5 1 0 -1.427954 -2.391617 -0.076508 6 1 0 -1.460061 2.386895 -0.086021 7 1 0 -3.301174 1.261279 -1.371578 8 1 0 -3.284316 -1.295676 -1.366391 9 6 0 -1.555797 0.777450 1.405802 10 1 0 -0.735974 1.182346 2.010298 11 1 0 -2.483192 1.160817 1.841569 12 6 0 -1.544863 -0.777790 1.408850 13 1 0 -2.466306 -1.172537 1.847106 14 1 0 -0.718819 -1.168747 2.014138 15 6 0 1.742117 1.155479 -0.108432 16 6 0 0.518444 0.765259 -0.922540 17 6 0 0.528603 -0.774401 -0.919864 18 6 0 1.757386 -1.145696 -0.104606 19 8 0 2.401564 0.009953 0.331229 20 1 0 0.637889 1.187164 -1.925281 21 1 0 0.653070 -1.198238 -1.921163 22 8 0 2.142511 2.249642 0.168682 23 8 0 2.172236 -2.233522 0.176137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315586 0.6843386 0.5497438 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8109695968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6964331. 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. Inv3: Mode=1 IEnd= 10434675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 1845 1712. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 8.18D-10 for 1816 1687. Iteration 2 A*A^-1 deviation from unit magnitude is 2.22D-15 for 191. Iteration 2 A*A^-1 deviation from orthogonality is 3.14D-15 for 1844 336. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 1415. Iteration 2 A^-1*A deviation from orthogonality is 4.77D-16 for 1835 361. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = 0.356600193326E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=9153339. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=5.25D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.64D-02 Max=2.35D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.30D-03 Max=7.24D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.27D-03 Max=1.20D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.26D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.99D-05 Max=4.49D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.72D-06 Max=4.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=6.32D-07 Max=5.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=8.94D-08 Max=6.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.07D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 146.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.54382 -1.47243 -1.41989 -1.39690 -1.19848 Alpha occ. eigenvalues -- -1.16808 -1.11981 -0.97527 -0.86838 -0.84980 Alpha occ. eigenvalues -- -0.84017 -0.78741 -0.67470 -0.66339 -0.65332 Alpha occ. eigenvalues -- -0.64334 -0.64208 -0.59144 -0.58471 -0.56952 Alpha occ. eigenvalues -- -0.53631 -0.53510 -0.52089 -0.51480 -0.49507 Alpha occ. eigenvalues -- -0.47166 -0.46411 -0.46163 -0.43625 -0.43047 Alpha occ. eigenvalues -- -0.42833 -0.41996 -0.36726 -0.35007 Alpha virt. eigenvalues -- -0.02517 -0.01623 0.02810 0.05501 0.05729 Alpha virt. eigenvalues -- 0.05787 0.10864 0.11178 0.12487 0.12829 Alpha virt. eigenvalues -- 0.13043 0.13402 0.13794 0.14536 0.15168 Alpha virt. eigenvalues -- 0.15466 0.15810 0.16479 0.16979 0.17142 Alpha virt. eigenvalues -- 0.17368 0.17508 0.17822 0.18863 0.20004 Alpha virt. eigenvalues -- 0.20111 0.22008 0.22454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996020 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.995825 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152908 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152537 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880051 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879190 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.841839 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.159504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900336 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.889485 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159166 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.889433 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900410 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.651879 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.219237 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.218638 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.651479 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.297082 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.853863 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.853312 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.308116 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.307819 Mulliken charges: 1 1 C 0.003980 2 C 0.004175 3 C -0.152908 4 C -0.152537 5 H 0.119949 6 H 0.120810 7 H 0.158129 8 H 0.158161 9 C -0.159504 10 H 0.099664 11 H 0.110515 12 C -0.159166 13 H 0.110567 14 H 0.099590 15 C 0.348121 16 C -0.219237 17 C -0.218638 18 C 0.348521 19 O -0.297082 20 H 0.146137 21 H 0.146688 22 O -0.308116 23 O -0.307819 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123929 2 C 0.124985 3 C 0.005221 4 C 0.005624 9 C 0.050675 12 C 0.050991 15 C 0.348121 16 C -0.073100 17 C -0.071950 18 C 0.348521 19 O -0.297082 22 O -0.308116 23 O -0.307819 APT charges: 1 1 C 0.477188 2 C 0.482680 3 C -0.299625 4 C -0.296847 5 H -0.006846 6 H -0.006552 7 H 0.190731 8 H 0.190712 9 C -0.183616 10 H 0.055796 11 H 0.080460 12 C -0.181227 13 H 0.080143 14 H 0.055658 15 C 1.705521 16 C -0.371719 17 C -0.376921 18 C 1.708043 19 O -1.328454 20 H 0.063071 21 H 0.064905 22 O -1.050783 23 O -1.052353 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.470342 2 C 0.476128 3 C -0.108894 4 C -0.106135 9 C -0.047360 12 C -0.045426 15 C 1.705521 16 C -0.308648 17 C -0.312015 18 C 1.708043 19 O -1.328454 22 O -1.050783 23 O -1.052353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.5929 Y= -0.0318 Z= -1.7232 Tot= 7.7860 N-N= 4.528109695968D+02 E-N=-8.086828511550D+02 KE=-4.664057994265D+01 Exact polarizability: 196.589 -0.551 158.335 -9.946 0.067 85.213 Approx polarizability: 103.592 -0.413 99.129 -3.900 0.042 48.342 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.006022762 0.018751737 0.000941440 2 6 -0.006466640 -0.020698810 0.001139090 3 6 0.049541413 0.015643970 0.009084406 4 6 0.049603878 -0.015510570 0.008951936 5 1 0.011520406 -0.006085061 -0.008272326 6 1 0.012025842 0.005964157 -0.008551600 7 1 -0.000776106 0.007485845 -0.002588020 8 1 -0.000759010 -0.007501332 -0.002569020 9 6 0.017076681 -0.027484183 -0.049200063 10 1 0.013905464 0.002549083 0.004842821 11 1 -0.015582933 0.005041230 0.005368730 12 6 0.017135910 0.027534337 -0.049215694 13 1 -0.015567657 -0.005049720 0.005330307 14 1 0.013890387 -0.002508571 0.004839097 15 6 -0.073374918 -0.048421008 -0.015700403 16 6 -0.028138967 -0.042734247 0.034259637 17 6 -0.029074498 0.044636714 0.034758675 18 6 -0.073335728 0.048448824 -0.015429744 19 8 0.027368473 -0.000081027 0.011210140 20 1 -0.017883957 0.009554963 -0.000972659 21 1 -0.017972127 -0.009584781 -0.000905575 22 8 0.036459464 0.043735646 0.016372782 23 8 0.036427386 -0.043687198 0.016306043 ------------------------------------------------------------------- Cartesian Forces: Max 0.073374918 RMS 0.026240965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076259397 RMS 0.013944098 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 --- -0.01077 -0.00654 0.00015 0.00153 0.00603 Eigenvalues --- 0.00741 0.00910 0.01056 0.01200 0.01351 Eigenvalues --- 0.01948 0.02138 0.02287 0.02664 0.02905 Eigenvalues --- 0.03055 0.03292 0.03356 0.03477 0.03525 Eigenvalues --- 0.03678 0.03712 0.03946 0.04169 0.04355 Eigenvalues --- 0.04680 0.04920 0.05080 0.06021 0.06849 Eigenvalues --- 0.07509 0.07895 0.10019 0.10032 0.10565 Eigenvalues --- 0.12325 0.13809 0.15124 0.15954 0.17973 Eigenvalues --- 0.21366 0.25483 0.28185 0.28548 0.29156 Eigenvalues --- 0.29728 0.32237 0.33828 0.34955 0.35441 Eigenvalues --- 0.35828 0.37081 0.37145 0.37576 0.38685 Eigenvalues --- 0.38859 0.39292 0.39470 0.41957 0.56621 Eigenvalues --- 0.70514 1.28075 1.294421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 D84 D83 1 0.63459 0.61215 0.32989 -0.14756 -0.14185 D65 A25 D14 D15 D13 1 -0.13191 0.06804 0.06626 0.06566 0.06020 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00438 -0.00438 -0.10099 -0.01077 2 R2 0.00009 -0.00009 -0.00571 -0.00654 3 R3 0.00648 -0.00648 -0.00345 0.00015 4 R4 -0.61215 0.61215 0.00372 0.00153 5 R5 0.00556 -0.00556 0.00085 0.00603 6 R6 0.00009 -0.00009 -0.00359 0.00741 7 R7 0.00909 -0.00909 -0.00048 0.00910 8 R8 -0.63459 0.63459 0.00011 0.01056 9 R9 0.00198 -0.00198 -0.00289 0.01200 10 R10 -0.00002 0.00002 -0.00500 0.01351 11 R11 -0.00002 0.00002 0.00100 0.01948 12 R12 0.00872 -0.00872 0.00434 0.02138 13 R13 -0.00018 0.00018 0.00416 0.02287 14 R14 0.00675 -0.00675 -0.00996 0.02664 15 R15 -0.32989 0.32989 -0.00505 0.02905 16 R16 -0.00004 0.00004 -0.00199 0.03055 17 R17 -0.00014 0.00014 -0.00733 0.03292 18 R18 0.00112 -0.00112 0.00059 0.03356 19 R19 -0.00292 0.00292 -0.00559 0.03477 20 R20 0.00000 0.00000 -0.00784 0.03525 21 R21 -0.00371 0.00371 0.00076 0.03678 22 R22 0.00962 -0.00962 -0.00752 0.03712 23 R23 0.00163 -0.00163 -0.00731 0.03946 24 R24 0.00023 -0.00023 -0.00456 0.04169 25 R25 -0.00262 0.00262 0.00957 0.04355 26 R26 0.00000 0.00000 -0.00331 0.04680 27 A1 -0.00312 0.00312 0.01540 0.04920 28 A2 -0.00462 0.00462 -0.01483 0.05080 29 A3 -0.04005 0.04005 0.00525 0.06021 30 A4 -0.00602 0.00602 -0.00089 0.06849 31 A5 0.04599 -0.04599 0.00214 0.07509 32 A6 0.00870 -0.00870 0.01284 0.07895 33 A7 -0.00139 0.00139 0.00196 0.10019 34 A8 -0.00464 0.00464 -0.00278 0.10032 35 A9 -0.03380 0.03380 0.00292 0.10565 36 A10 -0.00385 0.00385 -0.00368 0.12325 37 A11 0.03525 -0.03525 0.00320 0.13809 38 A12 0.00897 -0.00897 0.00807 0.15124 39 A13 -0.00061 0.00061 0.01954 0.15954 40 A14 -0.00007 0.00007 0.00695 0.17973 41 A15 0.00065 -0.00065 0.00811 0.21366 42 A16 -0.00172 0.00172 -0.00024 0.25483 43 A17 0.00043 -0.00043 0.00052 0.28185 44 A18 0.00122 -0.00122 0.00303 0.28548 45 A19 0.00570 -0.00570 -0.01653 0.29156 46 A20 -0.00636 0.00636 -0.00985 0.29728 47 A21 -0.00025 0.00025 -0.01028 0.32237 48 A22 0.00075 -0.00075 0.00539 0.33828 49 A23 -0.00025 0.00025 0.02876 0.34955 50 A24 0.00034 -0.00034 0.00568 0.35441 51 A25 -0.06804 0.06804 -0.00247 0.35828 52 A26 -0.00404 0.00404 0.00015 0.37081 53 A27 0.00021 -0.00021 0.00505 0.37145 54 A28 0.00188 -0.00188 0.01097 0.37576 55 A29 -0.00304 0.00304 -0.00369 0.38685 56 A30 0.00552 -0.00552 0.01216 0.38859 57 A31 -0.00047 0.00047 0.01481 0.39292 58 A32 0.00154 -0.00154 0.00355 0.39470 59 A33 -0.00072 0.00072 -0.01453 0.41957 60 A34 -0.00083 0.00083 -0.01519 0.56621 61 A35 -0.03566 0.03566 -0.00152 0.70514 62 A36 0.03549 -0.03549 0.00011 1.28075 63 A37 0.01003 -0.01003 0.03728 1.29442 64 A38 -0.00005 0.00005 0.000001000.00000 65 A39 -0.00564 0.00564 0.000001000.00000 66 A40 -0.00409 0.00409 0.000001000.00000 67 A41 0.03926 -0.03926 0.000001000.00000 68 A42 -0.03287 0.03287 0.000001000.00000 69 A43 0.00300 -0.00300 0.000001000.00000 70 A44 -0.00165 0.00165 0.000001000.00000 71 A45 -0.00856 0.00856 0.000001000.00000 72 A46 0.00094 -0.00094 0.000001000.00000 73 A47 0.00231 -0.00231 0.000001000.00000 74 A48 -0.00111 0.00111 0.000001000.00000 75 A49 -0.00121 0.00121 0.000001000.00000 76 A50 -0.00215 0.00215 0.000001000.00000 77 A51 -0.04052 0.04052 0.000001000.00000 78 D1 -0.00653 0.00653 0.000001000.00000 79 D2 -0.00188 0.00188 0.000001000.00000 80 D3 0.00646 -0.00646 0.000001000.00000 81 D4 0.01111 -0.01111 0.000001000.00000 82 D5 0.02295 -0.02295 0.000001000.00000 83 D6 0.02760 -0.02760 0.000001000.00000 84 D7 -0.01317 0.01317 0.000001000.00000 85 D8 -0.01923 0.01923 0.000001000.00000 86 D9 -0.01863 0.01863 0.000001000.00000 87 D10 -0.00225 0.00225 0.000001000.00000 88 D11 -0.00831 0.00831 0.000001000.00000 89 D12 -0.00771 0.00771 0.000001000.00000 90 D13 -0.06020 0.06020 0.000001000.00000 91 D14 -0.06626 0.06626 0.000001000.00000 92 D15 -0.06566 0.06566 0.000001000.00000 93 D16 -0.00535 0.00535 0.000001000.00000 94 D17 0.00235 -0.00235 0.000001000.00000 95 D18 -0.02079 0.02079 0.000001000.00000 96 D19 -0.00250 0.00250 0.000001000.00000 97 D20 0.00520 -0.00520 0.000001000.00000 98 D21 -0.01794 0.01794 0.000001000.00000 99 D22 0.02107 -0.02107 0.000001000.00000 100 D23 0.02877 -0.02877 0.000001000.00000 101 D24 0.00563 -0.00563 0.000001000.00000 102 D25 0.00172 -0.00172 0.000001000.00000 103 D26 -0.00038 0.00038 0.000001000.00000 104 D27 -0.00739 0.00739 0.000001000.00000 105 D28 -0.00949 0.00949 0.000001000.00000 106 D29 -0.01935 0.01935 0.000001000.00000 107 D30 -0.02144 0.02144 0.000001000.00000 108 D31 0.00175 -0.00175 0.000001000.00000 109 D32 0.00219 -0.00219 0.000001000.00000 110 D33 -0.00148 0.00148 0.000001000.00000 111 D34 -0.00561 0.00561 0.000001000.00000 112 D35 -0.00517 0.00517 0.000001000.00000 113 D36 -0.00884 0.00884 0.000001000.00000 114 D37 0.04070 -0.04070 0.000001000.00000 115 D38 0.04114 -0.04114 0.000001000.00000 116 D39 0.03747 -0.03747 0.000001000.00000 117 D40 -0.00790 0.00790 0.000001000.00000 118 D41 -0.00253 0.00253 0.000001000.00000 119 D42 0.01984 -0.01984 0.000001000.00000 120 D43 -0.00929 0.00929 0.000001000.00000 121 D44 -0.00392 0.00392 0.000001000.00000 122 D45 0.01845 -0.01845 0.000001000.00000 123 D46 -0.02959 0.02959 0.000001000.00000 124 D47 -0.02422 0.02422 0.000001000.00000 125 D48 -0.00185 0.00185 0.000001000.00000 126 D49 0.00496 -0.00496 0.000001000.00000 127 D50 0.00016 -0.00016 0.000001000.00000 128 D51 0.00712 -0.00712 0.000001000.00000 129 D52 0.00232 -0.00232 0.000001000.00000 130 D53 0.03150 -0.03150 0.000001000.00000 131 D54 0.03563 -0.03563 0.000001000.00000 132 D55 0.03488 -0.03488 0.000001000.00000 133 D56 0.00945 -0.00945 0.000001000.00000 134 D57 0.01369 -0.01369 0.000001000.00000 135 D58 0.01270 -0.01270 0.000001000.00000 136 D59 0.00261 -0.00261 0.000001000.00000 137 D60 0.00686 -0.00686 0.000001000.00000 138 D61 0.00587 -0.00587 0.000001000.00000 139 D62 0.00161 -0.00161 0.000001000.00000 140 D63 0.00586 -0.00586 0.000001000.00000 141 D64 0.00487 -0.00487 0.000001000.00000 142 D65 0.13191 -0.13191 0.000001000.00000 143 D66 0.02688 -0.02688 0.000001000.00000 144 D67 0.00148 -0.00148 0.000001000.00000 145 D68 0.00896 -0.00896 0.000001000.00000 146 D69 0.02734 -0.02734 0.000001000.00000 147 D70 0.00194 -0.00194 0.000001000.00000 148 D71 0.00942 -0.00942 0.000001000.00000 149 D72 -0.00138 0.00138 0.000001000.00000 150 D73 -0.00180 0.00180 0.000001000.00000 151 D74 0.00306 -0.00306 0.000001000.00000 152 D75 0.02279 -0.02279 0.000001000.00000 153 D76 0.02693 -0.02693 0.000001000.00000 154 D77 -0.02076 0.02076 0.000001000.00000 155 D78 -0.00103 0.00103 0.000001000.00000 156 D79 0.00312 -0.00312 0.000001000.00000 157 D80 -0.02957 0.02957 0.000001000.00000 158 D81 -0.00984 0.00984 0.000001000.00000 159 D82 -0.00569 0.00569 0.000001000.00000 160 D83 0.14185 -0.14185 0.000001000.00000 161 D84 0.14756 -0.14756 0.000001000.00000 162 D85 -0.03027 0.03027 0.000001000.00000 163 D86 -0.03112 0.03112 0.000001000.00000 164 D87 0.00030 -0.00030 0.000001000.00000 165 D88 -0.00055 0.00055 0.000001000.00000 166 D89 -0.01000 0.01000 0.000001000.00000 167 D90 -0.01085 0.01085 0.000001000.00000 168 D91 0.00066 -0.00066 0.000001000.00000 169 D92 0.00144 -0.00144 0.000001000.00000 RFO step: Lambda0=9.574764212D-02 Lambda=-2.97867893D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.02694112 RMS(Int)= 0.00229403 Iteration 2 RMS(Cart)= 0.00317255 RMS(Int)= 0.00018760 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00018758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86278 -0.04766 0.00000 -0.01462 -0.01475 2.84803 R2 2.06489 0.00611 0.00000 0.00438 0.00438 2.06928 R3 2.93908 -0.03257 0.00000 -0.01284 -0.01308 2.92600 R4 4.15740 -0.07626 0.00000 0.02052 0.02061 4.17800 R5 2.86284 -0.04567 0.00000 -0.02491 -0.02476 2.83808 R6 2.06488 0.00599 0.00000 0.00128 0.00128 2.06616 R7 2.93913 -0.01936 0.00000 -0.01901 -0.01902 2.92010 R8 4.16969 -0.06500 0.00000 0.23403 0.23406 4.40375 R9 2.53015 0.01179 0.00000 0.00350 0.00351 2.53367 R10 2.05331 0.00574 0.00000 0.00278 0.00278 2.05609 R11 2.05330 0.00573 0.00000 0.00249 0.00249 2.05578 R12 2.07136 0.01357 0.00000 0.00434 0.00393 2.07528 R13 2.06744 0.01674 0.00000 0.00727 0.00727 2.07470 R14 2.93906 -0.01657 0.00000 -0.00813 -0.00829 2.93076 R15 7.87730 -0.02035 0.00000 0.15598 0.15615 8.03345 R16 2.06746 0.01671 0.00000 0.00624 0.00624 2.07370 R17 2.07145 0.01444 0.00000 0.00581 0.00581 2.07726 R18 2.87364 -0.01595 0.00000 -0.01696 -0.01696 2.85668 R19 2.63236 -0.00148 0.00000 0.00683 0.00683 2.63919 R20 2.26318 0.05631 0.00000 0.00698 0.00698 2.27016 R21 2.90960 -0.03281 0.00000 -0.01086 -0.01072 2.89889 R22 2.06816 0.02267 0.00000 0.00363 0.00350 2.07166 R23 2.87364 -0.01557 0.00000 -0.00584 -0.00585 2.86779 R24 2.06813 0.00476 0.00000 0.00254 0.00254 2.07067 R25 2.63238 -0.00140 0.00000 0.00119 0.00119 2.63357 R26 2.26317 0.05624 0.00000 0.00643 0.00643 2.26959 A1 1.97454 0.00332 0.00000 0.00097 0.00104 1.97558 A2 1.87917 0.00899 0.00000 0.01059 0.01035 1.88952 A3 1.93049 -0.01382 0.00000 0.00335 0.00321 1.93370 A4 1.93524 0.00465 0.00000 0.00037 0.00033 1.93556 A5 1.80607 -0.00079 0.00000 -0.02131 -0.02135 1.78473 A6 1.93901 -0.00319 0.00000 0.00525 0.00541 1.94442 A7 1.97426 0.00301 0.00000 0.01635 0.01547 1.98972 A8 1.87891 0.00779 0.00000 0.02079 0.02035 1.89926 A9 1.92392 -0.01543 0.00000 -0.02996 -0.02984 1.89408 A10 1.93541 0.00573 0.00000 0.01974 0.01930 1.95471 A11 1.81830 -0.00048 0.00000 -0.01585 -0.01558 1.80272 A12 1.93364 -0.00134 0.00000 -0.01345 -0.01342 1.92021 A13 1.99796 0.00164 0.00000 0.00218 0.00226 2.00022 A14 2.11927 -0.00608 0.00000 -0.00246 -0.00251 2.11677 A15 2.16584 0.00443 0.00000 0.00036 0.00032 2.16615 A16 1.99790 -0.00022 0.00000 0.00353 0.00336 2.00126 A17 2.11934 -0.00516 0.00000 -0.00317 -0.00308 2.11626 A18 2.16583 0.00537 0.00000 -0.00034 -0.00025 2.16558 A19 1.91798 0.00802 0.00000 0.01328 0.01325 1.93123 A20 1.89723 -0.00135 0.00000 -0.00162 -0.00158 1.89564 A21 1.91127 -0.00292 0.00000 -0.00107 -0.00091 1.91035 A22 1.85971 -0.00133 0.00000 -0.00578 -0.00567 1.85403 A23 1.94233 -0.00445 0.00000 -0.00789 -0.00811 1.93421 A24 1.93433 0.00226 0.00000 0.00327 0.00324 1.93757 A25 1.29352 -0.01651 0.00000 -0.00281 -0.00303 1.29048 A26 1.91130 0.00680 0.00000 0.00857 0.00844 1.91974 A27 1.89748 -0.00618 0.00000 -0.00185 -0.00184 1.89564 A28 1.91773 0.00107 0.00000 -0.00193 -0.00186 1.91587 A29 1.93442 -0.00065 0.00000 -0.00059 -0.00054 1.93388 A30 1.94231 -0.00443 0.00000 -0.00666 -0.00664 1.93568 A31 1.85960 0.00314 0.00000 0.00226 0.00224 1.86183 A32 1.91654 0.00680 0.00000 0.00152 0.00154 1.91808 A33 2.24894 0.01740 0.00000 0.01648 0.01646 2.26540 A34 2.11766 -0.02420 0.00000 -0.01803 -0.01804 2.09962 A35 2.02946 -0.01043 0.00000 0.00475 0.00493 2.03439 A36 1.81847 0.00177 0.00000 -0.03200 -0.03222 1.78625 A37 1.94339 -0.00386 0.00000 -0.00717 -0.00754 1.93585 A38 1.82385 0.00259 0.00000 0.00442 0.00437 1.82822 A39 1.87944 0.01038 0.00000 0.02573 0.02593 1.90537 A40 1.96749 -0.00058 0.00000 0.00319 0.00248 1.96997 A41 1.80635 0.00896 0.00000 0.01981 0.02009 1.82644 A42 2.03430 -0.01144 0.00000 -0.01115 -0.01124 2.02306 A43 1.94948 -0.00906 0.00000 -0.02639 -0.02654 1.92294 A44 1.82391 0.00147 0.00000 0.00019 0.00020 1.82412 A45 1.96755 0.00156 0.00000 0.00528 0.00527 1.97282 A46 1.87974 0.00912 0.00000 0.01437 0.01418 1.89392 A47 1.91649 0.00736 0.00000 0.00086 0.00085 1.91734 A48 2.24896 0.01706 0.00000 0.01226 0.01226 2.26122 A49 2.11768 -0.02440 0.00000 -0.01307 -0.01307 2.10461 A50 1.94396 -0.01821 0.00000 -0.00699 -0.00697 1.93699 A51 0.44769 -0.00525 0.00000 0.00779 0.00864 0.45633 D1 -3.12631 0.00508 0.00000 -0.00824 -0.00824 -3.13455 D2 0.03098 0.00587 0.00000 -0.01032 -0.01034 0.02064 D3 1.01224 -0.00943 0.00000 -0.01691 -0.01683 0.99541 D4 -2.11365 -0.00864 0.00000 -0.01900 -0.01893 -2.13258 D5 -1.10937 -0.00288 0.00000 -0.03213 -0.03220 -1.14157 D6 2.04792 -0.00209 0.00000 -0.03422 -0.03430 2.01361 D7 -0.95892 0.00823 0.00000 0.01802 0.01800 -0.94093 D8 1.15691 0.00776 0.00000 0.02139 0.02136 1.17827 D9 -3.09736 0.00860 0.00000 0.02197 0.02197 -3.07539 D10 -3.12750 -0.00502 0.00000 0.00937 0.00938 -3.11813 D11 -1.01167 -0.00549 0.00000 0.01274 0.01274 -0.99893 D12 1.01725 -0.00465 0.00000 0.01333 0.01335 1.03059 D13 1.15738 -0.00493 0.00000 0.03216 0.03213 1.18951 D14 -3.00997 -0.00540 0.00000 0.03553 0.03549 -2.97448 D15 -0.98106 -0.00456 0.00000 0.03611 0.03610 -0.94496 D16 0.99415 0.00300 0.00000 0.00698 0.00677 1.00092 D17 2.98507 0.00510 0.00000 0.01476 0.01456 2.99963 D18 -1.12725 0.00039 0.00000 0.00237 0.00241 -1.12484 D19 3.11386 -0.00060 0.00000 -0.00267 -0.00279 3.11107 D20 -1.17840 0.00150 0.00000 0.00511 0.00500 -1.17340 D21 0.99246 -0.00321 0.00000 -0.00728 -0.00715 0.98531 D22 -1.09178 0.00286 0.00000 -0.01191 -0.01199 -1.10377 D23 0.89914 0.00497 0.00000 -0.00413 -0.00420 0.89494 D24 3.07001 0.00026 0.00000 -0.01653 -0.01635 3.05366 D25 3.12650 -0.00596 0.00000 -0.03104 -0.03134 3.09516 D26 -0.03091 -0.00661 0.00000 -0.02520 -0.02545 -0.05636 D27 -1.01220 0.00885 0.00000 0.01956 0.01976 -0.99244 D28 2.11357 0.00820 0.00000 0.02541 0.02565 2.13922 D29 1.09874 0.00291 0.00000 -0.00167 -0.00183 1.09692 D30 -2.05867 0.00227 0.00000 0.00418 0.00407 -2.05461 D31 3.09842 -0.00926 0.00000 -0.01631 -0.01664 3.08178 D32 -1.15572 -0.00718 0.00000 -0.01678 -0.01698 -1.17271 D33 0.95982 -0.00703 0.00000 -0.01442 -0.01456 0.94527 D34 -1.01661 0.00347 0.00000 0.03094 0.03096 -0.98565 D35 1.01243 0.00556 0.00000 0.03048 0.03062 1.04305 D36 3.12798 0.00571 0.00000 0.03283 0.03305 -3.12216 D37 0.99358 0.00551 0.00000 0.01526 0.01516 1.00874 D38 3.02262 0.00760 0.00000 0.01479 0.01482 3.03744 D39 -1.14502 0.00775 0.00000 0.01714 0.01724 -1.12778 D40 -2.98628 -0.00363 0.00000 0.00515 0.00511 -2.98116 D41 -0.98987 -0.00453 0.00000 -0.00808 -0.00812 -0.99799 D42 1.13566 -0.00622 0.00000 -0.02784 -0.02818 1.10748 D43 1.17374 0.00117 0.00000 0.01076 0.01070 1.18445 D44 -3.11303 0.00027 0.00000 -0.00247 -0.00253 -3.11556 D45 -0.98750 -0.00142 0.00000 -0.02224 -0.02259 -1.01009 D46 -0.90839 -0.00465 0.00000 0.00333 0.00344 -0.90495 D47 1.08802 -0.00556 0.00000 -0.00990 -0.00980 1.07822 D48 -3.06963 -0.00725 0.00000 -0.02966 -0.02986 -3.09949 D49 -0.00017 -0.00013 0.00000 -0.00735 -0.00736 -0.00753 D50 3.12525 -0.00105 0.00000 -0.00523 -0.00521 3.12003 D51 -3.12546 0.00064 0.00000 -0.01335 -0.01341 -3.13887 D52 -0.00004 -0.00028 0.00000 -0.01122 -0.01127 -0.01131 D53 -0.43743 0.00164 0.00000 -0.03116 -0.03103 -0.46846 D54 -2.48994 -0.00021 0.00000 -0.03296 -0.03287 -2.52281 D55 1.68269 0.00045 0.00000 -0.02873 -0.02863 1.65406 D56 -0.00066 -0.00170 0.00000 0.00042 0.00033 -0.00033 D57 -2.09402 0.00200 0.00000 -0.00242 -0.00250 -2.09652 D58 2.12306 0.00134 0.00000 -0.00059 -0.00069 2.12237 D59 -2.12469 -0.00689 0.00000 -0.01039 -0.01038 -2.13507 D60 2.06514 -0.00319 0.00000 -0.01324 -0.01320 2.05194 D61 -0.00097 -0.00385 0.00000 -0.01140 -0.01140 -0.01237 D62 2.09230 -0.00383 0.00000 -0.00021 -0.00019 2.09211 D63 -0.00105 -0.00013 0.00000 -0.00306 -0.00302 -0.00407 D64 -2.06716 -0.00079 0.00000 -0.00123 -0.00121 -2.06837 D65 -1.65374 0.00020 0.00000 -0.07139 -0.07103 -1.72477 D66 1.99049 -0.00030 0.00000 -0.03587 -0.03609 1.95440 D67 -0.00287 0.00110 0.00000 -0.00200 -0.00201 -0.00488 D68 -2.09879 -0.00459 0.00000 -0.02041 -0.02024 -2.11904 D69 -1.14093 -0.00040 0.00000 -0.03163 -0.03180 -1.17274 D70 -3.13429 0.00100 0.00000 0.00225 0.00228 -3.13202 D71 1.05297 -0.00469 0.00000 -0.01617 -0.01596 1.03701 D72 0.00508 -0.00180 0.00000 0.00130 0.00132 0.00640 D73 3.13740 -0.00144 0.00000 -0.00234 -0.00228 3.13512 D74 -0.00026 0.00154 0.00000 0.00602 0.00584 0.00559 D75 -2.13792 0.00964 0.00000 0.00939 0.00912 -2.12881 D76 2.10895 -0.00291 0.00000 -0.01053 -0.01069 2.09826 D77 2.13754 -0.00825 0.00000 -0.00151 -0.00141 2.13612 D78 -0.00013 -0.00015 0.00000 0.00186 0.00186 0.00173 D79 -2.03644 -0.01269 0.00000 -0.01806 -0.01795 -2.05438 D80 -2.10976 0.00541 0.00000 0.03343 0.03367 -2.07609 D81 2.03576 0.01351 0.00000 0.03680 0.03694 2.07270 D82 -0.00055 0.00096 0.00000 0.01689 0.01714 0.01658 D83 -1.65306 0.01229 0.00000 -0.07865 -0.07805 -1.73111 D84 2.62757 0.00315 0.00000 -0.10139 -0.10098 2.52660 D85 -1.97789 -0.00708 0.00000 -0.02001 -0.02023 -1.99812 D86 1.15342 -0.00553 0.00000 -0.01402 -0.01419 1.13923 D87 0.00310 -0.00085 0.00000 -0.00119 -0.00118 0.00192 D88 3.13440 0.00070 0.00000 0.00479 0.00486 3.13926 D89 2.09927 0.00613 0.00000 0.01197 0.01204 2.11131 D90 -1.05261 0.00768 0.00000 0.01795 0.01809 -1.03453 D91 -0.00517 0.00169 0.00000 -0.00002 -0.00003 -0.00521 D92 -3.13739 0.00001 0.00000 -0.00565 -0.00561 3.14019 Item Value Threshold Converged? Maximum Force 0.076259 0.000450 NO RMS Force 0.013944 0.000300 NO Maximum Displacement 0.139704 0.001800 NO RMS Displacement 0.029297 0.001200 NO Predicted change in Energy= 8.232974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208846 -1.304746 0.018551 2 6 0 -1.267344 1.289265 0.058295 3 6 0 -2.447519 0.649609 -0.615183 4 6 0 -2.421738 -0.690796 -0.632099 5 1 0 -1.209027 -2.399247 -0.014989 6 1 0 -1.275390 2.382129 0.026223 7 1 0 -3.250222 1.249849 -1.038502 8 1 0 -3.206002 -1.310183 -1.061936 9 6 0 -1.167680 0.753387 1.504224 10 1 0 -0.277683 1.156037 2.006023 11 1 0 -2.032474 1.118467 2.073611 12 6 0 -1.132499 -0.796907 1.479282 13 1 0 -1.978013 -1.215002 2.040078 14 1 0 -0.218338 -1.176256 1.957536 15 6 0 1.976698 1.101623 -0.496088 16 6 0 0.656445 0.732573 -1.133225 17 6 0 0.625678 -0.800933 -1.107857 18 6 0 1.935982 -1.196845 -0.452591 19 8 0 2.663721 -0.055277 -0.121823 20 1 0 0.619935 1.142715 -2.149230 21 1 0 0.588809 -1.245646 -2.108627 22 8 0 2.451305 2.184298 -0.282258 23 8 0 2.369295 -2.289956 -0.208076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594975 0.000000 3 C 2.399049 1.501848 0.000000 4 C 1.507113 2.393723 1.340759 0.000000 5 H 1.095015 3.689700 3.345089 2.184101 0.000000 6 H 3.687484 1.093365 2.187902 3.345201 4.782014 7 H 3.436646 2.266347 1.088035 2.148872 4.304644 8 H 2.270708 3.430807 2.148411 1.087873 2.504010 9 C 2.538667 1.545253 2.478032 2.867439 3.499832 10 H 3.297357 2.188795 3.440259 3.868780 4.194274 11 H 3.282316 2.162428 2.760744 3.278083 4.173084 12 C 1.548375 2.527746 2.865043 2.476152 2.192304 13 H 2.164773 3.271676 3.278357 2.759024 2.493407 14 H 2.181118 3.284253 3.862889 3.434655 2.523495 15 C 4.025315 3.296416 4.448842 4.751580 4.757772 16 C 2.992752 2.330362 3.147990 3.428165 3.812969 17 C 2.210905 3.051618 3.433853 3.086296 2.667416 18 C 3.181754 4.086935 4.759297 4.390676 3.395342 19 O 4.071566 4.158545 5.183150 5.150355 4.528110 20 H 3.746169 2.908001 3.464928 3.862024 4.521679 21 H 2.785667 3.816625 3.878357 3.398733 2.991041 22 O 5.065631 3.839975 5.144374 5.668783 5.871826 23 O 3.718211 5.109493 5.657604 5.068640 3.585194 6 7 8 9 10 6 H 0.000000 7 H 2.513098 0.000000 8 H 4.306335 2.560521 0.000000 9 C 2.202019 3.323991 3.872758 0.000000 10 H 2.533442 4.256046 4.906084 1.098191 0.000000 11 H 2.522264 3.344462 4.136081 1.097886 1.756494 12 C 3.498295 3.874687 3.319737 1.550894 2.195941 13 H 4.181943 4.143871 3.337590 2.195071 2.917895 14 H 4.184428 4.904544 4.249856 2.197787 2.333552 15 C 3.533919 5.257079 5.744334 3.742944 3.368346 16 C 2.792372 3.941902 4.369946 3.206868 3.302544 17 C 3.877123 4.385559 3.865645 3.529166 3.787089 18 C 4.832311 5.764227 5.179203 4.155147 4.059698 19 O 4.634594 6.125225 6.075544 4.240000 3.827122 20 H 3.140223 4.027817 4.672977 4.085936 4.251121 21 H 4.603648 4.702215 3.937044 4.487101 4.842441 22 O 3.744670 5.826879 6.695104 4.282064 3.706876 23 O 5.930178 6.693191 5.724768 4.970323 4.876843 11 12 13 14 15 11 H 0.000000 12 C 2.198144 0.000000 13 H 2.334346 1.097355 0.000000 14 H 2.927511 1.099237 1.762036 0.000000 15 C 4.762048 4.144106 5.238190 4.003397 0.000000 16 C 4.202737 3.516365 4.561060 3.736533 1.511692 17 C 4.568546 3.128017 4.106112 3.201540 2.412310 18 C 5.243187 3.647967 4.640376 3.232682 2.299240 19 O 5.315247 4.186268 5.250188 3.726472 1.396600 20 H 4.986808 4.472054 5.464290 4.790183 2.139013 21 H 5.472775 4.004668 4.878654 4.146080 3.167994 22 O 5.175943 4.983398 6.047094 4.841177 1.201316 23 O 6.016562 4.164005 5.010869 3.553315 3.426353 16 17 18 19 20 16 C 0.000000 17 C 1.534025 0.000000 18 C 2.413117 1.517568 0.000000 19 O 2.381764 2.383670 1.393624 0.000000 20 H 1.096274 2.205054 3.175548 3.118112 0.000000 21 H 2.206656 1.095750 2.135348 3.109602 2.388909 22 O 2.460320 3.595293 3.424427 2.255339 2.815030 23 O 3.595197 2.463127 1.201017 2.255642 4.314113 21 22 23 21 H 0.000000 22 O 4.309179 0.000000 23 O 2.805852 4.475621 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 -1.426024 -1.282673 -0.075220 2 6 0 -1.511841 1.310245 -0.017710 3 6 0 -2.580274 0.669870 -0.856707 4 6 0 -2.540840 -0.670043 -0.883465 5 1 0 -1.412078 -2.376699 -0.119582 6 1 0 -1.524711 2.403317 -0.039480 7 1 0 -3.320761 1.269136 -1.382425 8 1 0 -3.251660 -1.290091 -1.425446 9 6 0 -1.611474 0.758818 1.422363 10 1 0 -0.804205 1.162086 2.048234 11 1 0 -2.550726 1.111312 1.868354 12 6 0 -1.559802 -0.790808 1.386846 13 1 0 -2.472020 -1.221186 1.819075 14 1 0 -0.718575 -1.169032 1.984847 15 6 0 1.779391 1.151880 -0.112942 16 6 0 0.564843 0.780683 -0.932879 17 6 0 0.544019 -0.753192 -0.927677 18 6 0 1.752755 -1.147163 -0.098968 19 8 0 2.417021 -0.004264 0.342304 20 1 0 0.667751 1.201986 -1.939721 21 1 0 0.651789 -1.186842 -1.928178 22 8 0 2.209958 2.235414 0.176412 23 8 0 2.156855 -2.239861 0.192843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2300976 0.6705831 0.5421195 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.4681371132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004156 0.002708 0.001420 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6991088. 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. Inv3: Mode=1 IEnd= 10513152. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1844 1639. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-12 for 1767 1557. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = 0.437887207268E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=9208581. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.82D-01 Max=5.94D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.82D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.84D-03 Max=9.69D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=2.44D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.41D-04 Max=3.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=5.58D-05 Max=5.00D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.95D-06 Max=6.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=8.90D-07 Max=8.76D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.54D-07 Max=2.04D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=2.34D-08 Max=2.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.49D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 154.99 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.006889742 0.013263089 -0.000324823 2 6 -0.012122221 -0.016787183 0.002057839 3 6 0.047221398 0.018812584 0.010007218 4 6 0.047734916 -0.017588328 0.008907863 5 1 0.011170481 -0.004751278 -0.007912069 6 1 0.012899952 0.004926961 -0.008502492 7 1 -0.000477826 0.006701747 -0.003040619 8 1 -0.000226832 -0.006642221 -0.003252059 9 6 0.017780140 -0.024559913 -0.046441995 10 1 0.012966674 0.003250664 0.003839940 11 1 -0.014179999 0.004060721 0.004378052 12 6 0.016550038 0.024896653 -0.043971615 13 1 -0.013569773 -0.004846197 0.004710880 14 1 0.012207001 -0.002165977 0.004241027 15 6 -0.068218249 -0.040952248 -0.012937630 16 6 -0.024538915 -0.047266726 0.029350909 17 6 -0.026199397 0.046818100 0.030370388 18 6 -0.065934741 0.043133364 -0.013780119 19 8 0.024115497 -0.000544635 0.010235382 20 1 -0.017550579 0.009904714 0.002018944 21 1 -0.017732640 -0.009015930 0.000772265 22 8 0.033334681 0.037533619 0.014088739 23 8 0.031660139 -0.038181581 0.015183975 ------------------------------------------------------------------- Cartesian Forces: Max 0.068218249 RMS 0.024263561 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072105401 RMS 0.013010784 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 --- -0.02037 -0.00921 -0.00074 0.00100 0.00562 Eigenvalues --- 0.00729 0.00849 0.01051 0.01174 0.01345 Eigenvalues --- 0.01883 0.02125 0.02286 0.02587 0.02778 Eigenvalues --- 0.02932 0.03214 0.03323 0.03374 0.03509 Eigenvalues --- 0.03652 0.03706 0.03846 0.04075 0.04248 Eigenvalues --- 0.04597 0.04848 0.05057 0.06014 0.06957 Eigenvalues --- 0.07626 0.07896 0.10054 0.10096 0.10603 Eigenvalues --- 0.12249 0.13882 0.15223 0.15931 0.18140 Eigenvalues --- 0.22148 0.26131 0.28933 0.29467 0.29632 Eigenvalues --- 0.30175 0.32325 0.33657 0.35068 0.35354 Eigenvalues --- 0.35737 0.36888 0.37121 0.37369 0.38468 Eigenvalues --- 0.38709 0.39124 0.39213 0.42236 0.56622 Eigenvalues --- 0.70175 1.26282 1.276401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 D84 D83 1 0.66212 0.55474 0.33971 -0.16842 -0.15196 D65 D14 D15 D13 A25 1 -0.14010 0.07647 0.07594 0.06880 0.06048 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01027 -0.01027 -0.08707 -0.02037 2 R2 -0.00162 0.00162 -0.00750 -0.00921 3 R3 0.01260 -0.01260 -0.00368 -0.00074 4 R4 -0.55474 0.55474 -0.00146 0.00100 5 R5 0.01590 -0.01590 -0.00131 0.00562 6 R6 -0.00040 0.00040 -0.00233 0.00729 7 R7 0.01675 -0.01675 -0.00014 0.00849 8 R8 -0.66212 0.66212 -0.00012 0.01051 9 R9 -0.00003 0.00003 -0.00358 0.01174 10 R10 -0.00112 0.00112 -0.00558 0.01345 11 R11 -0.00100 0.00100 0.00353 0.01883 12 R12 0.00897 -0.00897 0.00454 0.02125 13 R13 -0.00306 0.00306 0.00577 0.02286 14 R14 0.01046 -0.01046 -0.00706 0.02587 15 R15 -0.33971 0.33971 -0.00922 0.02778 16 R16 -0.00250 0.00250 -0.00048 0.02932 17 R17 -0.00244 0.00244 -0.00554 0.03214 18 R18 0.00812 -0.00812 0.00722 0.03323 19 R19 -0.00593 0.00593 -0.00468 0.03374 20 R20 -0.00274 0.00274 -0.00685 0.03509 21 R21 0.00175 -0.00175 -0.00028 0.03652 22 R22 0.00890 -0.00890 -0.00708 0.03706 23 R23 0.00399 -0.00399 -0.00822 0.03846 24 R24 -0.00074 0.00074 -0.00513 0.04075 25 R25 -0.00358 0.00358 0.01100 0.04248 26 R26 -0.00252 0.00252 0.00786 0.04597 27 A1 -0.00436 0.00436 0.01708 0.04848 28 A2 -0.00829 0.00829 -0.01453 0.05057 29 A3 -0.03868 0.03868 -0.00619 0.06014 30 A4 -0.00711 0.00711 0.00074 0.06957 31 A5 0.04819 -0.04819 0.00256 0.07626 32 A6 0.01239 -0.01239 0.01235 0.07896 33 A7 -0.00731 0.00731 -0.00173 0.10054 34 A8 -0.01231 0.01231 -0.00208 0.10096 35 A9 -0.01938 0.01938 -0.00244 0.10603 36 A10 -0.01196 0.01196 -0.00269 0.12249 37 A11 0.03486 -0.03486 0.00287 0.13882 38 A12 0.01912 -0.01912 -0.00835 0.15223 39 A13 -0.00197 0.00197 0.01844 0.15931 40 A14 0.00108 -0.00108 0.00457 0.18140 41 A15 0.00085 -0.00085 0.00886 0.22148 42 A16 -0.00392 0.00392 0.00116 0.26131 43 A17 0.00202 -0.00202 0.00090 0.28933 44 A18 0.00183 -0.00183 -0.01809 0.29467 45 A19 0.00082 -0.00082 0.00629 0.29632 46 A20 -0.00616 0.00616 -0.00507 0.30175 47 A21 -0.00056 0.00056 -0.01086 0.32325 48 A22 0.00281 -0.00281 0.00426 0.33657 49 A23 0.00348 -0.00348 0.02390 0.35068 50 A24 -0.00050 0.00050 0.00403 0.35354 51 A25 -0.06048 0.06048 -0.00365 0.35737 52 A26 -0.00845 0.00845 0.00123 0.36888 53 A27 0.00117 -0.00117 0.00583 0.37121 54 A28 0.00300 -0.00300 0.01012 0.37369 55 A29 -0.00260 0.00260 0.00426 0.38468 56 A30 0.00857 -0.00857 -0.00596 0.38709 57 A31 -0.00150 0.00150 -0.00671 0.39124 58 A32 0.00162 -0.00162 0.01444 0.39213 59 A33 -0.00751 0.00751 -0.01864 0.42236 60 A34 0.00590 -0.00590 -0.01514 0.56622 61 A35 -0.03670 0.03670 -0.00119 0.70175 62 A36 0.04268 -0.04268 0.00331 1.26282 63 A37 0.01964 -0.01964 0.03239 1.27640 64 A38 -0.00262 0.00262 0.000001000.00000 65 A39 -0.01713 0.01713 0.000001000.00000 66 A40 -0.00384 0.00384 0.000001000.00000 67 A41 0.02440 -0.02440 0.000001000.00000 68 A42 -0.02686 0.02686 0.000001000.00000 69 A43 0.01924 -0.01924 0.000001000.00000 70 A44 -0.00169 0.00169 0.000001000.00000 71 A45 -0.01173 0.01173 0.000001000.00000 72 A46 -0.00476 0.00476 0.000001000.00000 73 A47 0.00222 -0.00222 0.000001000.00000 74 A48 -0.00603 0.00603 0.000001000.00000 75 A49 0.00380 -0.00380 0.000001000.00000 76 A50 0.00048 -0.00048 0.000001000.00000 77 A51 -0.04517 0.04517 0.000001000.00000 78 D1 -0.00357 0.00357 0.000001000.00000 79 D2 0.00196 -0.00196 0.000001000.00000 80 D3 0.01455 -0.01455 0.000001000.00000 81 D4 0.02008 -0.02008 0.000001000.00000 82 D5 0.02908 -0.02908 0.000001000.00000 83 D6 0.03461 -0.03461 0.000001000.00000 84 D7 -0.02286 0.02286 0.000001000.00000 85 D8 -0.03053 0.03053 0.000001000.00000 86 D9 -0.03000 0.03000 0.000001000.00000 87 D10 -0.00687 0.00687 0.000001000.00000 88 D11 -0.01454 0.01454 0.000001000.00000 89 D12 -0.01401 0.01401 0.000001000.00000 90 D13 -0.06880 0.06880 0.000001000.00000 91 D14 -0.07647 0.07647 0.000001000.00000 92 D15 -0.07594 0.07594 0.000001000.00000 93 D16 -0.00519 0.00519 0.000001000.00000 94 D17 -0.00498 0.00498 0.000001000.00000 95 D18 -0.01601 0.01601 0.000001000.00000 96 D19 -0.00130 0.00130 0.000001000.00000 97 D20 -0.00109 0.00109 0.000001000.00000 98 D21 -0.01211 0.01211 0.000001000.00000 99 D22 0.02328 -0.02328 0.000001000.00000 100 D23 0.02349 -0.02349 0.000001000.00000 101 D24 0.01246 -0.01246 0.000001000.00000 102 D25 0.01392 -0.01392 0.000001000.00000 103 D26 0.00973 -0.00973 0.000001000.00000 104 D27 -0.01710 0.01710 0.000001000.00000 105 D28 -0.02129 0.02129 0.000001000.00000 106 D29 -0.01251 0.01251 0.000001000.00000 107 D30 -0.01670 0.01670 0.000001000.00000 108 D31 0.00937 -0.00937 0.000001000.00000 109 D32 0.00961 -0.00961 0.000001000.00000 110 D33 0.00484 -0.00484 0.000001000.00000 111 D34 -0.01827 0.01827 0.000001000.00000 112 D35 -0.01803 0.01803 0.000001000.00000 113 D36 -0.02280 0.02280 0.000001000.00000 114 D37 0.02911 -0.02911 0.000001000.00000 115 D38 0.02934 -0.02934 0.000001000.00000 116 D39 0.02457 -0.02457 0.000001000.00000 117 D40 -0.01008 0.01008 0.000001000.00000 118 D41 -0.00266 0.00266 0.000001000.00000 119 D42 0.02676 -0.02676 0.000001000.00000 120 D43 -0.01098 0.01098 0.000001000.00000 121 D44 -0.00356 0.00356 0.000001000.00000 122 D45 0.02586 -0.02586 0.000001000.00000 123 D46 -0.02552 0.02552 0.000001000.00000 124 D47 -0.01810 0.01810 0.000001000.00000 125 D48 0.01133 -0.01133 0.000001000.00000 126 D49 0.00852 -0.00852 0.000001000.00000 127 D50 0.00282 -0.00282 0.000001000.00000 128 D51 0.01285 -0.01285 0.000001000.00000 129 D52 0.00714 -0.00714 0.000001000.00000 130 D53 0.04155 -0.04155 0.000001000.00000 131 D54 0.04684 -0.04684 0.000001000.00000 132 D55 0.04375 -0.04375 0.000001000.00000 133 D56 0.01058 -0.01058 0.000001000.00000 134 D57 0.01628 -0.01628 0.000001000.00000 135 D58 0.01434 -0.01434 0.000001000.00000 136 D59 0.00763 -0.00763 0.000001000.00000 137 D60 0.01334 -0.01334 0.000001000.00000 138 D61 0.01140 -0.01140 0.000001000.00000 139 D62 0.00225 -0.00225 0.000001000.00000 140 D63 0.00795 -0.00795 0.000001000.00000 141 D64 0.00601 -0.00601 0.000001000.00000 142 D65 0.14010 -0.14010 0.000001000.00000 143 D66 0.03490 -0.03490 0.000001000.00000 144 D67 0.00247 -0.00247 0.000001000.00000 145 D68 0.01734 -0.01734 0.000001000.00000 146 D69 0.03363 -0.03363 0.000001000.00000 147 D70 0.00120 -0.00120 0.000001000.00000 148 D71 0.01607 -0.01607 0.000001000.00000 149 D72 -0.00198 0.00198 0.000001000.00000 150 D73 -0.00098 0.00098 0.000001000.00000 151 D74 0.00121 -0.00121 0.000001000.00000 152 D75 0.02102 -0.02102 0.000001000.00000 153 D76 0.03384 -0.03384 0.000001000.00000 154 D77 -0.02180 0.02180 0.000001000.00000 155 D78 -0.00199 0.00199 0.000001000.00000 156 D79 0.01084 -0.01084 0.000001000.00000 157 D80 -0.04616 0.04616 0.000001000.00000 158 D81 -0.02635 0.02635 0.000001000.00000 159 D82 -0.01353 0.01353 0.000001000.00000 160 D83 0.15196 -0.15196 0.000001000.00000 161 D84 0.16842 -0.16842 0.000001000.00000 162 D85 -0.01416 0.01416 0.000001000.00000 163 D86 -0.01750 0.01750 0.000001000.00000 164 D87 0.00094 -0.00094 0.000001000.00000 165 D88 -0.00241 0.00241 0.000001000.00000 166 D89 -0.01607 0.01607 0.000001000.00000 167 D90 -0.01941 0.01941 0.000001000.00000 168 D91 0.00062 -0.00062 0.000001000.00000 169 D92 0.00364 -0.00364 0.000001000.00000 RFO step: Lambda0=7.747887367D-02 Lambda=-3.15864803D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.03328521 RMS(Int)= 0.00063135 Iteration 2 RMS(Cart)= 0.00074348 RMS(Int)= 0.00025029 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00025029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84803 -0.04554 0.00000 -0.01337 -0.01350 2.83453 R2 2.06928 0.00499 0.00000 0.00472 0.00472 2.07400 R3 2.92600 -0.02892 0.00000 -0.01423 -0.01431 2.91169 R4 4.17800 -0.07211 0.00000 -0.02362 -0.02363 4.15437 R5 2.83808 -0.04377 0.00000 -0.02363 -0.02330 2.81478 R6 2.06616 0.00508 0.00000 0.00183 0.00183 2.06799 R7 2.92010 -0.01758 0.00000 -0.01860 -0.01842 2.90168 R8 4.40375 -0.05967 0.00000 0.20484 0.20482 4.60856 R9 2.53367 0.01434 0.00000 0.00307 0.00330 2.53696 R10 2.05609 0.00523 0.00000 0.00294 0.00294 2.05903 R11 2.05578 0.00523 0.00000 0.00267 0.00267 2.05845 R12 2.07528 0.01308 0.00000 0.00485 0.00500 2.08028 R13 2.07470 0.01479 0.00000 0.00811 0.00811 2.08281 R14 2.93076 -0.01312 0.00000 -0.00864 -0.00893 2.92184 R15 8.03345 -0.02015 0.00000 0.18400 0.18382 8.21728 R16 2.07370 0.01471 0.00000 0.00661 0.00661 2.08031 R17 2.07726 0.01275 0.00000 0.00663 0.00663 2.08389 R18 2.85668 -0.01532 0.00000 -0.02003 -0.02007 2.83662 R19 2.63919 -0.00185 0.00000 0.00777 0.00792 2.64711 R20 2.27016 0.04950 0.00000 0.00778 0.00778 2.27794 R21 2.89889 -0.03429 0.00000 -0.00633 -0.00645 2.89244 R22 2.07166 0.02012 0.00000 0.00467 0.00495 2.07661 R23 2.86779 -0.01472 0.00000 -0.00648 -0.00653 2.86126 R24 2.07067 0.00355 0.00000 0.00311 0.00311 2.07378 R25 2.63357 -0.00210 0.00000 0.00124 0.00139 2.63496 R26 2.26959 0.04926 0.00000 0.00706 0.00706 2.27665 A1 1.97558 0.00316 0.00000 0.00185 0.00203 1.97761 A2 1.88952 0.00901 0.00000 0.01160 0.01142 1.90094 A3 1.93370 -0.01391 0.00000 0.00360 0.00334 1.93705 A4 1.93556 0.00438 0.00000 0.00171 0.00147 1.93704 A5 1.78473 -0.00069 0.00000 -0.02081 -0.02079 1.76394 A6 1.94442 -0.00292 0.00000 0.00053 0.00075 1.94517 A7 1.98972 0.00260 0.00000 0.01484 0.01391 2.00363 A8 1.89926 0.00799 0.00000 0.01989 0.01953 1.91879 A9 1.89408 -0.01561 0.00000 -0.03833 -0.03833 1.85575 A10 1.95471 0.00546 0.00000 0.01966 0.01915 1.97386 A11 1.80272 -0.00022 0.00000 -0.01347 -0.01321 1.78952 A12 1.92021 -0.00183 0.00000 -0.00765 -0.00758 1.91264 A13 2.00022 0.00160 0.00000 0.00245 0.00253 2.00275 A14 2.11677 -0.00541 0.00000 -0.00357 -0.00361 2.11315 A15 2.16615 0.00381 0.00000 0.00115 0.00111 2.16726 A16 2.00126 -0.00019 0.00000 0.00392 0.00357 2.00483 A17 2.11626 -0.00451 0.00000 -0.00429 -0.00411 2.11215 A18 2.16558 0.00469 0.00000 0.00038 0.00055 2.16613 A19 1.93123 0.00746 0.00000 0.01921 0.01921 1.95044 A20 1.89564 -0.00182 0.00000 -0.00368 -0.00360 1.89204 A21 1.91035 -0.00233 0.00000 -0.00045 -0.00044 1.90991 A22 1.85403 -0.00127 0.00000 -0.00698 -0.00700 1.84703 A23 1.93421 -0.00406 0.00000 -0.01160 -0.01167 1.92255 A24 1.93757 0.00221 0.00000 0.00374 0.00373 1.94131 A25 1.29048 -0.01532 0.00000 -0.02176 -0.02194 1.26854 A26 1.91974 0.00582 0.00000 0.00914 0.00913 1.92887 A27 1.89564 -0.00559 0.00000 0.00010 0.00000 1.89564 A28 1.91587 0.00116 0.00000 -0.00387 -0.00375 1.91212 A29 1.93388 -0.00048 0.00000 0.00012 0.00021 1.93409 A30 1.93568 -0.00377 0.00000 -0.00822 -0.00832 1.92736 A31 1.86183 0.00267 0.00000 0.00255 0.00254 1.86438 A32 1.91808 0.00625 0.00000 0.00161 0.00148 1.91956 A33 2.26540 0.01539 0.00000 0.01840 0.01846 2.28386 A34 2.09962 -0.02164 0.00000 -0.02008 -0.02002 2.07959 A35 2.03439 -0.01054 0.00000 0.00587 0.00594 2.04033 A36 1.78625 0.00163 0.00000 -0.03485 -0.03524 1.75101 A37 1.93585 -0.00335 0.00000 -0.00773 -0.00803 1.92782 A38 1.82822 0.00268 0.00000 0.00462 0.00467 1.83290 A39 1.90537 0.00972 0.00000 0.03377 0.03362 1.93899 A40 1.96997 -0.00050 0.00000 -0.00615 -0.00684 1.96313 A41 1.82644 0.00938 0.00000 0.02651 0.02670 1.85314 A42 2.02306 -0.01200 0.00000 -0.00708 -0.00741 2.01565 A43 1.92294 -0.00890 0.00000 -0.03377 -0.03364 1.88930 A44 1.82412 0.00190 0.00000 -0.00072 -0.00062 1.82350 A45 1.97282 0.00142 0.00000 0.00305 0.00296 1.97578 A46 1.89392 0.00869 0.00000 0.01427 0.01409 1.90801 A47 1.91734 0.00655 0.00000 0.00088 0.00073 1.91807 A48 2.26122 0.01509 0.00000 0.01390 0.01396 2.27518 A49 2.10461 -0.02164 0.00000 -0.01475 -0.01468 2.08993 A50 1.93699 -0.01737 0.00000 -0.00644 -0.00637 1.93062 A51 0.45633 -0.00478 0.00000 -0.00051 0.00148 0.45781 D1 -3.13455 0.00490 0.00000 -0.00583 -0.00596 -3.14051 D2 0.02064 0.00541 0.00000 -0.00611 -0.00621 0.01443 D3 0.99541 -0.00943 0.00000 -0.01775 -0.01773 0.97768 D4 -2.13258 -0.00891 0.00000 -0.01802 -0.01798 -2.15056 D5 -1.14157 -0.00294 0.00000 -0.02834 -0.02848 -1.17006 D6 2.01361 -0.00243 0.00000 -0.02861 -0.02873 1.98489 D7 -0.94093 0.00830 0.00000 0.02346 0.02341 -0.91752 D8 1.17827 0.00777 0.00000 0.02932 0.02935 1.20762 D9 -3.07539 0.00844 0.00000 0.03029 0.03032 -3.04507 D10 -3.11813 -0.00484 0.00000 0.01194 0.01179 -3.10634 D11 -0.99893 -0.00537 0.00000 0.01780 0.01773 -0.98120 D12 1.03059 -0.00470 0.00000 0.01877 0.01870 1.04929 D13 1.18951 -0.00488 0.00000 0.03605 0.03584 1.22535 D14 -2.97448 -0.00541 0.00000 0.04191 0.04178 -2.93270 D15 -0.94496 -0.00474 0.00000 0.04289 0.04275 -0.90220 D16 1.00092 0.00259 0.00000 -0.01029 -0.01085 0.99007 D17 2.99963 0.00493 0.00000 0.00254 0.00206 3.00169 D18 -1.12484 0.00009 0.00000 -0.01160 -0.01170 -1.13654 D19 3.11107 -0.00079 0.00000 -0.01830 -0.01869 3.09238 D20 -1.17340 0.00156 0.00000 -0.00547 -0.00578 -1.17918 D21 0.98531 -0.00328 0.00000 -0.01961 -0.01954 0.96578 D22 -1.10377 0.00259 0.00000 -0.02780 -0.02820 -1.13197 D23 0.89494 0.00493 0.00000 -0.01496 -0.01529 0.87965 D24 3.05366 0.00010 0.00000 -0.02911 -0.02905 3.02461 D25 3.09516 -0.00636 0.00000 -0.03066 -0.03089 3.06427 D26 -0.05636 -0.00666 0.00000 -0.02738 -0.02762 -0.08398 D27 -0.99244 0.00913 0.00000 0.02214 0.02235 -0.97010 D28 2.13922 0.00883 0.00000 0.02542 0.02562 2.16484 D29 1.09692 0.00245 0.00000 0.00210 0.00198 1.09890 D30 -2.05461 0.00216 0.00000 0.00538 0.00525 -2.04935 D31 3.08178 -0.00924 0.00000 -0.01429 -0.01452 3.06726 D32 -1.17271 -0.00766 0.00000 -0.01409 -0.01432 -1.18702 D33 0.94527 -0.00750 0.00000 -0.01207 -0.01225 0.93301 D34 -0.98565 0.00422 0.00000 0.03455 0.03469 -0.95096 D35 1.04305 0.00580 0.00000 0.03476 0.03489 1.07795 D36 -3.12216 0.00596 0.00000 0.03678 0.03696 -3.08520 D37 1.00874 0.00601 0.00000 0.02484 0.02490 1.03364 D38 3.03744 0.00759 0.00000 0.02504 0.02511 3.06254 D39 -1.12778 0.00775 0.00000 0.02707 0.02717 -1.10060 D40 -2.98116 -0.00399 0.00000 -0.01144 -0.01137 -2.99254 D41 -0.99799 -0.00453 0.00000 -0.02553 -0.02553 -1.02352 D42 1.10748 -0.00580 0.00000 -0.05646 -0.05641 1.05107 D43 1.18445 0.00061 0.00000 -0.00301 -0.00310 1.18135 D44 -3.11556 0.00007 0.00000 -0.01710 -0.01726 -3.13282 D45 -1.01009 -0.00119 0.00000 -0.04802 -0.04814 -1.05823 D46 -0.90495 -0.00476 0.00000 -0.01483 -0.01455 -0.91950 D47 1.07822 -0.00530 0.00000 -0.02892 -0.02870 1.04952 D48 -3.09949 -0.00656 0.00000 -0.05984 -0.05959 3.12411 D49 -0.00753 -0.00017 0.00000 -0.00945 -0.00951 -0.01703 D50 3.12003 -0.00079 0.00000 -0.00921 -0.00929 3.11074 D51 -3.13887 0.00019 0.00000 -0.01281 -0.01287 3.13145 D52 -0.01131 -0.00042 0.00000 -0.01257 -0.01265 -0.02396 D53 -0.46846 0.00051 0.00000 -0.03360 -0.03358 -0.50204 D54 -2.52281 -0.00052 0.00000 -0.03530 -0.03530 -2.55812 D55 1.65406 -0.00012 0.00000 -0.02899 -0.02911 1.62495 D56 -0.00033 -0.00140 0.00000 -0.00527 -0.00541 -0.00574 D57 -2.09652 0.00210 0.00000 -0.01142 -0.01153 -2.10805 D58 2.12237 0.00147 0.00000 -0.00944 -0.00955 2.11281 D59 -2.13507 -0.00654 0.00000 -0.02146 -0.02152 -2.15659 D60 2.05194 -0.00304 0.00000 -0.02761 -0.02764 2.02429 D61 -0.01237 -0.00367 0.00000 -0.02563 -0.02567 -0.03803 D62 2.09211 -0.00378 0.00000 -0.00778 -0.00783 2.08428 D63 -0.00407 -0.00028 0.00000 -0.01393 -0.01395 -0.01802 D64 -2.06837 -0.00091 0.00000 -0.01195 -0.01197 -2.08035 D65 -1.72477 0.00032 0.00000 -0.10769 -0.10806 -1.83284 D66 1.95440 -0.00045 0.00000 -0.04795 -0.04832 1.90607 D67 -0.00488 0.00099 0.00000 -0.01129 -0.01125 -0.01613 D68 -2.11904 -0.00497 0.00000 -0.02413 -0.02389 -2.14293 D69 -1.17274 -0.00029 0.00000 -0.04167 -0.04200 -1.21473 D70 -3.13202 0.00114 0.00000 -0.00501 -0.00492 -3.13694 D71 1.03701 -0.00481 0.00000 -0.01785 -0.01756 1.01945 D72 0.00640 -0.00161 0.00000 0.00670 0.00666 0.01305 D73 3.13512 -0.00143 0.00000 0.00145 0.00152 3.13664 D74 0.00559 0.00146 0.00000 0.02236 0.02215 0.02773 D75 -2.12881 0.00977 0.00000 0.01824 0.01807 -2.11073 D76 2.09826 -0.00259 0.00000 -0.00006 -0.00009 2.09817 D77 2.13612 -0.00846 0.00000 0.01527 0.01519 2.15132 D78 0.00173 -0.00014 0.00000 0.01115 0.01112 0.01285 D79 -2.05438 -0.01250 0.00000 -0.00715 -0.00704 -2.06143 D80 -2.07609 0.00469 0.00000 0.05568 0.05521 -2.02088 D81 2.07270 0.01301 0.00000 0.05157 0.05114 2.12384 D82 0.01658 0.00065 0.00000 0.03326 0.03298 0.04956 D83 -1.73111 0.01199 0.00000 -0.10830 -0.10832 -1.83943 D84 2.52660 0.00275 0.00000 -0.13197 -0.13184 2.39476 D85 -1.99812 -0.00737 0.00000 -0.03620 -0.03625 -2.03436 D86 1.13923 -0.00592 0.00000 -0.02798 -0.02800 1.11123 D87 0.00192 -0.00075 0.00000 -0.00787 -0.00780 -0.00589 D88 3.13926 0.00069 0.00000 0.00035 0.00044 3.13970 D89 2.11131 0.00629 0.00000 0.00246 0.00250 2.11381 D90 -1.03453 0.00774 0.00000 0.01068 0.01074 -1.02379 D91 -0.00521 0.00151 0.00000 0.00096 0.00097 -0.00423 D92 3.14019 0.00012 0.00000 -0.00647 -0.00634 3.13385 Item Value Threshold Converged? Maximum Force 0.072105 0.000450 NO RMS Force 0.013011 0.000300 NO Maximum Displacement 0.151312 0.001800 NO RMS Displacement 0.033610 0.001200 NO Predicted change in Energy= 1.424589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204618 -1.286138 0.010809 2 6 0 -1.313903 1.306872 0.104013 3 6 0 -2.455572 0.663872 -0.604369 4 6 0 -2.408726 -0.677218 -0.644356 5 1 0 -1.191734 -2.382506 -0.037604 6 1 0 -1.311039 2.400722 0.071682 7 1 0 -3.255385 1.261628 -1.040481 8 1 0 -3.176896 -1.302011 -1.098331 9 6 0 -1.198995 0.746135 1.528843 10 1 0 -0.318413 1.145878 2.054795 11 1 0 -2.073944 1.084320 2.107536 12 6 0 -1.129199 -0.797339 1.470073 13 1 0 -1.959485 -1.248273 2.035011 14 1 0 -0.195423 -1.158309 1.932475 15 6 0 2.009388 1.098407 -0.548490 16 6 0 0.689357 0.734762 -1.163712 17 6 0 0.628626 -0.793228 -1.097891 18 6 0 1.924506 -1.194986 -0.425713 19 8 0 2.677586 -0.059388 -0.129870 20 1 0 0.614400 1.114310 -2.192251 21 1 0 0.570290 -1.266609 -2.086217 22 8 0 2.523341 2.172774 -0.362329 23 8 0 2.350934 -2.285516 -0.142283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.596985 0.000000 3 C 2.397054 1.489518 0.000000 4 C 1.499967 2.386484 1.342503 0.000000 5 H 1.097512 3.694116 3.346480 2.181106 0.000000 6 H 3.688898 1.094331 2.187155 3.345346 4.785963 7 H 3.435399 2.254166 1.089590 2.152410 4.306289 8 H 2.262813 3.423834 2.151511 1.089286 2.496694 9 C 2.536651 1.535503 2.477165 2.865690 3.498886 10 H 3.298173 2.196013 3.445422 3.870207 4.194081 11 H 3.281931 2.154367 2.770712 3.284510 4.171188 12 C 1.540800 2.515540 2.863165 2.474354 2.188551 13 H 2.160707 3.267155 3.296776 2.776136 2.484282 14 H 2.174308 3.266709 3.855411 3.430775 2.524382 15 C 4.040880 3.393152 4.486404 4.762538 4.756569 16 C 3.008435 2.438747 3.195070 3.444058 3.811035 17 C 2.198399 3.102969 3.446590 3.073217 2.638887 18 C 3.160740 4.126402 4.761550 4.369530 3.357348 19 O 4.073845 4.225322 5.205532 5.149464 4.514092 20 H 3.731548 3.004707 3.485541 3.839901 4.486908 21 H 2.747398 3.869121 3.883101 3.361679 2.923487 22 O 5.099116 3.961275 5.208161 5.703269 5.887088 23 O 3.696504 5.137796 5.658173 5.049066 3.545541 6 7 8 9 10 6 H 0.000000 7 H 2.512951 0.000000 8 H 4.308199 2.565492 0.000000 9 C 2.207607 3.331050 3.874150 0.000000 10 H 2.548073 4.268482 4.909714 1.100839 0.000000 11 H 2.541582 3.367084 4.145921 1.102175 1.757402 12 C 3.495161 3.881094 3.323320 1.546169 2.185261 13 H 4.194080 4.175837 3.361965 2.193677 2.902666 14 H 4.168195 4.904888 4.253894 2.190202 2.310707 15 C 3.620204 5.290230 5.741243 3.838377 3.492564 16 C 2.881528 3.981678 4.370427 3.288747 3.397559 17 C 3.915549 4.394459 3.839382 3.550996 3.820530 18 C 4.862640 5.765775 5.146666 4.164673 4.082064 19 O 4.690617 6.146091 6.062754 4.292794 3.898901 20 H 3.238451 4.040237 4.627007 4.155779 4.348395 21 H 4.652445 4.703332 3.875381 4.500019 4.874204 22 O 3.865591 5.889291 6.716288 4.412212 3.869440 23 O 5.951190 6.694759 5.695455 4.958384 4.871040 11 12 13 14 15 11 H 0.000000 12 C 2.199897 0.000000 13 H 2.336526 1.100851 0.000000 14 H 2.930678 1.102747 1.769329 0.000000 15 C 4.871169 4.185592 5.285201 4.013620 0.000000 16 C 4.296405 3.548422 4.602242 3.735362 1.501072 17 C 4.593892 3.111977 4.089067 3.161560 2.405542 18 C 5.253589 3.616246 4.598195 3.171198 2.298245 19 O 5.375044 4.194758 5.253816 3.703387 1.400792 20 H 5.071121 4.484100 5.484199 4.778491 2.155967 21 H 5.486931 3.969342 4.835765 4.092424 3.166845 22 O 5.331041 5.051763 6.127523 4.873799 1.205433 23 O 5.999753 4.114084 4.939251 3.472629 3.425288 16 17 18 19 20 16 C 0.000000 17 C 1.530613 0.000000 18 C 2.407107 1.514113 0.000000 19 O 2.377511 2.381979 1.394358 0.000000 20 H 1.098894 2.199211 3.189025 3.144474 0.000000 21 H 2.206961 1.097397 2.143899 3.118553 2.383687 22 O 2.464465 3.595576 3.421174 2.249528 2.848336 23 O 3.595308 2.471124 1.204753 2.250001 4.333213 21 22 23 21 H 0.000000 22 O 4.314574 0.000000 23 O 2.826260 4.467046 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 -1.429485 -1.258441 -0.127430 2 6 0 -1.564734 1.328772 0.052486 3 6 0 -2.587258 0.715673 -0.840385 4 6 0 -2.528080 -0.622743 -0.926728 5 1 0 -1.403949 -2.351971 -0.217275 6 1 0 -1.562879 2.423033 0.064723 7 1 0 -3.317857 1.331095 -1.364489 8 1 0 -3.218393 -1.228175 -1.512788 9 6 0 -1.656359 0.710918 1.455210 10 1 0 -0.864188 1.088500 2.119846 11 1 0 -2.608235 1.026085 1.912805 12 6 0 -1.570677 -0.828976 1.345556 13 1 0 -2.472247 -1.301762 1.764507 14 1 0 -0.712632 -1.208959 1.924712 15 6 0 1.819275 1.144496 -0.114857 16 6 0 0.605237 0.806890 -0.930547 17 6 0 0.543505 -0.722470 -0.935516 18 6 0 1.729320 -1.151924 -0.097691 19 8 0 2.425150 -0.029712 0.350300 20 1 0 0.679414 1.227683 -1.942969 21 1 0 0.632696 -1.155544 -1.939893 22 8 0 2.294897 2.210118 0.187302 23 8 0 2.115430 -2.253299 0.201177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2301808 0.6613184 0.5374476 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.6763379159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.010851 0.002255 0.004038 Ang= -1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6990555. 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. Inv3: Mode=1 IEnd= 10513152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 351. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1851 1721. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 6.65D-12 for 1643 1637. Error on total polarization charges = -0.00028 SCF Done: E(RAM1) = 0.451062094085E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=9208302. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.00D-01 Max=6.76D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.53D-02 Max=4.12D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.08D-02 Max=1.40D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.41D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.27D-04 Max=3.60D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=6.48D-05 Max=6.04D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=9.25D-06 Max=6.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.54D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=2.27D-08 Max=1.87D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=2.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 163.05 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.006144691 0.008476538 -0.002442068 2 6 -0.019113026 -0.012679972 0.002897079 3 6 0.044461027 0.022176582 0.011432586 4 6 0.045475844 -0.020464245 0.009027179 5 1 0.010296735 -0.003352150 -0.007284260 6 1 0.013444457 0.003971255 -0.008085652 7 1 -0.000040721 0.005859152 -0.003491410 8 1 0.000285666 -0.005614651 -0.003940411 9 6 0.018391060 -0.021360421 -0.042811864 10 1 0.011716662 0.004208877 0.002384791 11 1 -0.012639867 0.003077295 0.003209095 12 6 0.015778349 0.021748485 -0.037851591 13 1 -0.011464687 -0.004422363 0.004032538 14 1 0.010331000 -0.001969670 0.003653810 15 6 -0.061900486 -0.033354077 -0.009081744 16 6 -0.020785228 -0.052640886 0.023462393 17 6 -0.024185674 0.048705460 0.024920277 18 6 -0.057365742 0.036963086 -0.011958712 19 8 0.020534932 -0.000961008 0.008964593 20 1 -0.016246593 0.010663458 0.005485474 21 1 -0.017077502 -0.008330898 0.002370015 22 8 0.029685596 0.031159230 0.011049020 23 8 0.026562888 -0.031859077 0.014058863 ------------------------------------------------------------------- Cartesian Forces: Max 0.061900486 RMS 0.022225909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067563292 RMS 0.011962841 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 --- -0.02910 -0.01309 -0.00360 0.00096 0.00573 Eigenvalues --- 0.00732 0.00814 0.01047 0.01150 0.01339 Eigenvalues --- 0.01821 0.02137 0.02302 0.02436 0.02719 Eigenvalues --- 0.02907 0.03153 0.03268 0.03372 0.03512 Eigenvalues --- 0.03629 0.03714 0.03769 0.03996 0.04183 Eigenvalues --- 0.04515 0.04816 0.05063 0.06018 0.07088 Eigenvalues --- 0.07767 0.07922 0.10065 0.10178 0.10656 Eigenvalues --- 0.12204 0.13955 0.15350 0.15943 0.18282 Eigenvalues --- 0.22836 0.26858 0.29408 0.29818 0.30577 Eigenvalues --- 0.31037 0.32467 0.33462 0.34835 0.35096 Eigenvalues --- 0.35883 0.36691 0.37138 0.37275 0.38179 Eigenvalues --- 0.38664 0.38839 0.39134 0.42671 0.56638 Eigenvalues --- 0.69824 1.24288 1.257141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 D84 D83 1 0.67020 0.49384 0.35108 -0.19248 -0.16776 D65 D14 D15 D13 D80 1 -0.15812 0.08656 0.08609 0.07671 0.06594 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01461 -0.01461 -0.07187 -0.02910 2 R2 -0.00299 0.00299 -0.00823 -0.01309 3 R3 0.01783 -0.01783 -0.00212 -0.00360 4 R4 -0.49384 0.49384 0.00040 0.00096 5 R5 0.02254 -0.02254 -0.00355 0.00573 6 R6 -0.00094 0.00094 -0.00145 0.00732 7 R7 0.02167 -0.02167 0.00011 0.00814 8 R8 -0.67020 0.67020 -0.00001 0.01047 9 R9 -0.00206 0.00206 -0.00377 0.01150 10 R10 -0.00198 0.00198 -0.00556 0.01339 11 R11 -0.00179 0.00179 0.00572 0.01821 12 R12 0.00904 -0.00904 0.00388 0.02137 13 R13 -0.00548 0.00548 0.00572 0.02302 14 R14 0.01380 -0.01380 0.00081 0.02436 15 R15 -0.35108 0.35108 -0.01143 0.02719 16 R16 -0.00444 0.00444 -0.00120 0.02907 17 R17 -0.00443 0.00443 -0.00607 0.03153 18 R18 0.01450 -0.01450 -0.00773 0.03268 19 R19 -0.00890 0.00890 -0.00213 0.03372 20 R20 -0.00504 0.00504 -0.00621 0.03512 21 R21 0.00541 -0.00541 -0.00056 0.03629 22 R22 0.00759 -0.00759 0.00346 0.03714 23 R23 0.00614 -0.00614 -0.01071 0.03769 24 R24 -0.00163 0.00163 -0.00485 0.03996 25 R25 -0.00471 0.00471 0.01255 0.04183 26 R26 -0.00461 0.00461 -0.01106 0.04515 27 A1 -0.00622 0.00622 0.01722 0.04816 28 A2 -0.01092 0.01092 -0.01474 0.05063 29 A3 -0.03814 0.03814 -0.00675 0.06018 30 A4 -0.00829 0.00829 0.00060 0.07088 31 A5 0.04946 -0.04946 0.00432 0.07767 32 A6 0.01765 -0.01765 0.01088 0.07922 33 A7 -0.01062 0.01062 -0.00067 0.10065 34 A8 -0.01671 0.01671 -0.00167 0.10178 35 A9 -0.00631 0.00631 -0.00203 0.10656 36 A10 -0.01828 0.01828 -0.00152 0.12204 37 A11 0.03325 -0.03325 0.00199 0.13955 38 A12 0.02562 -0.02562 -0.00942 0.15350 39 A13 -0.00383 0.00383 0.01685 0.15943 40 A14 0.00268 -0.00268 0.00158 0.18282 41 A15 0.00113 -0.00113 0.00936 0.22836 42 A16 -0.00550 0.00550 0.00271 0.26858 43 A17 0.00346 -0.00346 0.00216 0.29408 44 A18 0.00198 -0.00198 -0.01875 0.29818 45 A19 -0.00503 0.00503 0.00401 0.30577 46 A20 -0.00549 0.00549 -0.00080 0.31037 47 A21 -0.00119 0.00119 -0.01183 0.32467 48 A22 0.00471 -0.00471 0.00453 0.33462 49 A23 0.00785 -0.00785 0.00340 0.34835 50 A24 -0.00098 0.00098 0.01908 0.35096 51 A25 -0.04790 0.04790 -0.00307 0.35883 52 A26 -0.01268 0.01268 0.00200 0.36691 53 A27 0.00178 -0.00178 0.01016 0.37138 54 A28 0.00438 -0.00438 0.00562 0.37275 55 A29 -0.00245 0.00245 0.00096 0.38179 56 A30 0.01179 -0.01179 -0.00474 0.38664 57 A31 -0.00247 0.00247 -0.00121 0.38839 58 A32 0.00207 -0.00207 0.01308 0.39134 59 A33 -0.01338 0.01338 -0.02086 0.42671 60 A34 0.01137 -0.01137 -0.01491 0.56638 61 A35 -0.03901 0.03901 -0.00061 0.69824 62 A36 0.04938 -0.04938 0.00622 1.24288 63 A37 0.02872 -0.02872 0.02662 1.25714 64 A38 -0.00488 0.00488 0.000001000.00000 65 A39 -0.02851 0.02851 0.000001000.00000 66 A40 0.00066 -0.00066 0.000001000.00000 67 A41 0.01061 -0.01061 0.000001000.00000 68 A42 -0.02331 0.02331 0.000001000.00000 69 A43 0.03438 -0.03438 0.000001000.00000 70 A44 -0.00184 0.00184 0.000001000.00000 71 A45 -0.01347 0.01347 0.000001000.00000 72 A46 -0.00870 0.00870 0.000001000.00000 73 A47 0.00263 -0.00263 0.000001000.00000 74 A48 -0.01047 0.01047 0.000001000.00000 75 A49 0.00785 -0.00785 0.000001000.00000 76 A50 0.00213 -0.00213 0.000001000.00000 77 A51 -0.04884 0.04884 0.000001000.00000 78 D1 -0.00182 0.00182 0.000001000.00000 79 D2 0.00352 -0.00352 0.000001000.00000 80 D3 0.02152 -0.02152 0.000001000.00000 81 D4 0.02686 -0.02686 0.000001000.00000 82 D5 0.03188 -0.03188 0.000001000.00000 83 D6 0.03723 -0.03723 0.000001000.00000 84 D7 -0.03275 0.03275 0.000001000.00000 85 D8 -0.04260 0.04260 0.000001000.00000 86 D9 -0.04213 0.04213 0.000001000.00000 87 D10 -0.01127 0.01127 0.000001000.00000 88 D11 -0.02111 0.02111 0.000001000.00000 89 D12 -0.02065 0.02065 0.000001000.00000 90 D13 -0.07671 0.07671 0.000001000.00000 91 D14 -0.08656 0.08656 0.000001000.00000 92 D15 -0.08609 0.08609 0.000001000.00000 93 D16 0.00242 -0.00242 0.000001000.00000 94 D17 -0.00553 0.00553 0.000001000.00000 95 D18 -0.00642 0.00642 0.000001000.00000 96 D19 0.00562 -0.00562 0.000001000.00000 97 D20 -0.00233 0.00233 0.000001000.00000 98 D21 -0.00322 0.00322 0.000001000.00000 99 D22 0.03075 -0.03075 0.000001000.00000 100 D23 0.02280 -0.02280 0.000001000.00000 101 D24 0.02191 -0.02191 0.000001000.00000 102 D25 0.02292 -0.02292 0.000001000.00000 103 D26 0.01823 -0.01823 0.000001000.00000 104 D27 -0.02607 0.02607 0.000001000.00000 105 D28 -0.03077 0.03077 0.000001000.00000 106 D29 -0.00809 0.00809 0.000001000.00000 107 D30 -0.01279 0.01279 0.000001000.00000 108 D31 0.01511 -0.01511 0.000001000.00000 109 D32 0.01465 -0.01465 0.000001000.00000 110 D33 0.00935 -0.00935 0.000001000.00000 111 D34 -0.02882 0.02882 0.000001000.00000 112 D35 -0.02929 0.02929 0.000001000.00000 113 D36 -0.03459 0.03459 0.000001000.00000 114 D37 0.01749 -0.01749 0.000001000.00000 115 D38 0.01702 -0.01702 0.000001000.00000 116 D39 0.01172 -0.01172 0.000001000.00000 117 D40 -0.00609 0.00609 0.000001000.00000 118 D41 0.00301 -0.00301 0.000001000.00000 119 D42 0.04164 -0.04164 0.000001000.00000 120 D43 -0.00712 0.00712 0.000001000.00000 121 D44 0.00198 -0.00198 0.000001000.00000 122 D45 0.04061 -0.04061 0.000001000.00000 123 D46 -0.01591 0.01591 0.000001000.00000 124 D47 -0.00682 0.00682 0.000001000.00000 125 D48 0.03182 -0.03182 0.000001000.00000 126 D49 0.01208 -0.01208 0.000001000.00000 127 D50 0.00656 -0.00656 0.000001000.00000 128 D51 0.01694 -0.01694 0.000001000.00000 129 D52 0.01142 -0.01142 0.000001000.00000 130 D53 0.05041 -0.05041 0.000001000.00000 131 D54 0.05684 -0.05684 0.000001000.00000 132 D55 0.05096 -0.05096 0.000001000.00000 133 D56 0.01414 -0.01414 0.000001000.00000 134 D57 0.02189 -0.02189 0.000001000.00000 135 D58 0.01906 -0.01906 0.000001000.00000 136 D59 0.01604 -0.01604 0.000001000.00000 137 D60 0.02380 -0.02380 0.000001000.00000 138 D61 0.02096 -0.02096 0.000001000.00000 139 D62 0.00593 -0.00593 0.000001000.00000 140 D63 0.01369 -0.01369 0.000001000.00000 141 D64 0.01085 -0.01085 0.000001000.00000 142 D65 0.15812 -0.15812 0.000001000.00000 143 D66 0.04484 -0.04484 0.000001000.00000 144 D67 0.00629 -0.00629 0.000001000.00000 145 D68 0.02436 -0.02436 0.000001000.00000 146 D69 0.04164 -0.04164 0.000001000.00000 147 D70 0.00309 -0.00309 0.000001000.00000 148 D71 0.02117 -0.02117 0.000001000.00000 149 D72 -0.00418 0.00418 0.000001000.00000 150 D73 -0.00173 0.00173 0.000001000.00000 151 D74 -0.00465 0.00465 0.000001000.00000 152 D75 0.01790 -0.01790 0.000001000.00000 153 D76 0.03675 -0.03675 0.000001000.00000 154 D77 -0.02841 0.02841 0.000001000.00000 155 D78 -0.00585 0.00585 0.000001000.00000 156 D79 0.01299 -0.01299 0.000001000.00000 157 D80 -0.06594 0.06594 0.000001000.00000 158 D81 -0.04338 0.04338 0.000001000.00000 159 D82 -0.02453 0.02453 0.000001000.00000 160 D83 0.16776 -0.16776 0.000001000.00000 161 D84 0.19248 -0.19248 0.000001000.00000 162 D85 0.00402 -0.00402 0.000001000.00000 163 D86 -0.00186 0.00186 0.000001000.00000 164 D87 0.00363 -0.00363 0.000001000.00000 165 D88 -0.00225 0.00225 0.000001000.00000 166 D89 -0.01780 0.01780 0.000001000.00000 167 D90 -0.02368 0.02368 0.000001000.00000 168 D91 0.00021 -0.00021 0.000001000.00000 169 D92 0.00532 -0.00532 0.000001000.00000 RFO step: Lambda0=5.878067498D-02 Lambda=-3.24644346D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.03703321 RMS(Int)= 0.00072900 Iteration 2 RMS(Cart)= 0.00089099 RMS(Int)= 0.00034389 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00034389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83453 -0.04314 0.00000 -0.01111 -0.01128 2.82325 R2 2.07400 0.00379 0.00000 0.00515 0.00515 2.07915 R3 2.91169 -0.02461 0.00000 -0.01518 -0.01518 2.89651 R4 4.15437 -0.06756 0.00000 -0.06663 -0.06668 4.08769 R5 2.81478 -0.04194 0.00000 -0.02064 -0.02025 2.79453 R6 2.06799 0.00424 0.00000 0.00196 0.00196 2.06994 R7 2.90168 -0.01574 0.00000 -0.01843 -0.01802 2.88366 R8 4.60856 -0.05262 0.00000 0.17023 0.17032 4.77888 R9 2.53696 0.01712 0.00000 0.00178 0.00204 2.53900 R10 2.05903 0.00464 0.00000 0.00315 0.00315 2.06218 R11 2.05845 0.00466 0.00000 0.00285 0.00285 2.06131 R12 2.08028 0.01242 0.00000 0.00557 0.00597 2.08625 R13 2.08281 0.01266 0.00000 0.00891 0.00891 2.09172 R14 2.92184 -0.00947 0.00000 -0.00905 -0.00936 2.91248 R15 8.21728 -0.01966 0.00000 0.19717 0.19669 8.41397 R16 2.08031 0.01253 0.00000 0.00703 0.00703 2.08733 R17 2.08389 0.01093 0.00000 0.00743 0.00743 2.09132 R18 2.83662 -0.01431 0.00000 -0.02254 -0.02263 2.81399 R19 2.64711 -0.00224 0.00000 0.00874 0.00892 2.65603 R20 2.27794 0.04213 0.00000 0.00865 0.00865 2.28659 R21 2.89244 -0.03562 0.00000 -0.00075 -0.00092 2.89152 R22 2.07661 0.01701 0.00000 0.00566 0.00628 2.08289 R23 2.86126 -0.01331 0.00000 -0.00775 -0.00779 2.85347 R24 2.07378 0.00237 0.00000 0.00365 0.00365 2.07743 R25 2.63496 -0.00305 0.00000 0.00151 0.00172 2.63668 R26 2.27665 0.04155 0.00000 0.00774 0.00774 2.28439 A1 1.97761 0.00284 0.00000 0.00356 0.00374 1.98135 A2 1.90094 0.00876 0.00000 0.01302 0.01282 1.91377 A3 1.93705 -0.01373 0.00000 -0.00031 -0.00066 1.93639 A4 1.93704 0.00393 0.00000 0.00265 0.00233 1.93937 A5 1.76394 -0.00050 0.00000 -0.01958 -0.01953 1.74440 A6 1.94517 -0.00243 0.00000 -0.00158 -0.00120 1.94396 A7 2.00363 0.00211 0.00000 0.01427 0.01316 2.01679 A8 1.91879 0.00819 0.00000 0.01795 0.01758 1.93637 A9 1.85575 -0.01564 0.00000 -0.04528 -0.04535 1.81040 A10 1.97386 0.00494 0.00000 0.02186 0.02131 1.99517 A11 1.78952 0.00030 0.00000 -0.01467 -0.01446 1.77506 A12 1.91264 -0.00247 0.00000 -0.00253 -0.00239 1.91024 A13 2.00275 0.00136 0.00000 0.00340 0.00347 2.00622 A14 2.11315 -0.00457 0.00000 -0.00534 -0.00538 2.10777 A15 2.16726 0.00321 0.00000 0.00195 0.00192 2.16918 A16 2.00483 -0.00008 0.00000 0.00403 0.00359 2.00842 A17 2.11215 -0.00379 0.00000 -0.00547 -0.00524 2.10691 A18 2.16613 0.00387 0.00000 0.00143 0.00165 2.16778 A19 1.95044 0.00666 0.00000 0.02447 0.02455 1.97499 A20 1.89204 -0.00239 0.00000 -0.00438 -0.00428 1.88776 A21 1.90991 -0.00160 0.00000 -0.00042 -0.00053 1.90938 A22 1.84703 -0.00109 0.00000 -0.00879 -0.00893 1.83810 A23 1.92255 -0.00360 0.00000 -0.01475 -0.01474 1.90781 A24 1.94131 0.00218 0.00000 0.00413 0.00416 1.94547 A25 1.26854 -0.01374 0.00000 -0.03840 -0.03858 1.22996 A26 1.92887 0.00454 0.00000 0.01075 0.01070 1.93957 A27 1.89564 -0.00470 0.00000 0.00088 0.00071 1.89635 A28 1.91212 0.00116 0.00000 -0.00496 -0.00477 1.90735 A29 1.93409 -0.00034 0.00000 0.00092 0.00105 1.93514 A30 1.92736 -0.00290 0.00000 -0.01028 -0.01040 1.91695 A31 1.86438 0.00212 0.00000 0.00243 0.00242 1.86680 A32 1.91956 0.00568 0.00000 0.00185 0.00162 1.92117 A33 2.28386 0.01317 0.00000 0.02014 0.02024 2.30410 A34 2.07959 -0.01885 0.00000 -0.02210 -0.02200 2.05759 A35 2.04033 -0.01049 0.00000 0.00698 0.00692 2.04725 A36 1.75101 0.00141 0.00000 -0.03606 -0.03660 1.71442 A37 1.92782 -0.00268 0.00000 -0.00924 -0.00963 1.91820 A38 1.83290 0.00273 0.00000 0.00421 0.00436 1.83726 A39 1.93899 0.00888 0.00000 0.04010 0.03982 1.97880 A40 1.96313 -0.00034 0.00000 -0.01482 -0.01552 1.94761 A41 1.85314 0.00987 0.00000 0.03113 0.03129 1.88442 A42 2.01565 -0.01249 0.00000 -0.00483 -0.00523 2.01042 A43 1.88930 -0.00868 0.00000 -0.03890 -0.03868 1.85063 A44 1.82350 0.00225 0.00000 -0.00138 -0.00132 1.82217 A45 1.97578 0.00128 0.00000 0.00171 0.00166 1.97745 A46 1.90801 0.00812 0.00000 0.01446 0.01427 1.92227 A47 1.91807 0.00571 0.00000 0.00096 0.00081 1.91888 A48 2.27518 0.01287 0.00000 0.01544 0.01550 2.29068 A49 2.08993 -0.01858 0.00000 -0.01643 -0.01637 2.07356 A50 1.93062 -0.01635 0.00000 -0.00588 -0.00580 1.92482 A51 0.45781 -0.00423 0.00000 -0.00057 0.00233 0.46014 D1 -3.14051 0.00454 0.00000 -0.00410 -0.00423 3.13845 D2 0.01443 0.00470 0.00000 -0.00419 -0.00429 0.01014 D3 0.97768 -0.00915 0.00000 -0.01982 -0.01980 0.95788 D4 -2.15056 -0.00899 0.00000 -0.01992 -0.01986 -2.17042 D5 -1.17006 -0.00302 0.00000 -0.02649 -0.02665 -1.19671 D6 1.98489 -0.00287 0.00000 -0.02659 -0.02672 1.95817 D7 -0.91752 0.00814 0.00000 0.03262 0.03255 -0.88496 D8 1.20762 0.00752 0.00000 0.04108 0.04112 1.24875 D9 -3.04507 0.00805 0.00000 0.04175 0.04179 -3.00328 D10 -3.10634 -0.00447 0.00000 0.01695 0.01676 -3.08958 D11 -0.98120 -0.00509 0.00000 0.02541 0.02533 -0.95587 D12 1.04929 -0.00456 0.00000 0.02608 0.02600 1.07530 D13 1.22535 -0.00474 0.00000 0.04014 0.03982 1.26517 D14 -2.93270 -0.00536 0.00000 0.04860 0.04839 -2.88431 D15 -0.90220 -0.00484 0.00000 0.04927 0.04906 -0.85315 D16 0.99007 0.00222 0.00000 -0.01626 -0.01694 0.97312 D17 3.00169 0.00473 0.00000 0.00008 -0.00049 3.00120 D18 -1.13654 -0.00016 0.00000 -0.01473 -0.01485 -1.15139 D19 3.09238 -0.00097 0.00000 -0.02323 -0.02369 3.06869 D20 -1.17918 0.00155 0.00000 -0.00689 -0.00724 -1.18642 D21 0.96578 -0.00334 0.00000 -0.02169 -0.02160 0.94418 D22 -1.13197 0.00227 0.00000 -0.03158 -0.03206 -1.16403 D23 0.87965 0.00478 0.00000 -0.01524 -0.01561 0.86404 D24 3.02461 -0.00011 0.00000 -0.03005 -0.02997 2.99464 D25 3.06427 -0.00660 0.00000 -0.03376 -0.03396 3.03031 D26 -0.08398 -0.00649 0.00000 -0.03241 -0.03263 -0.11661 D27 -0.97010 0.00925 0.00000 0.02435 0.02452 -0.94558 D28 2.16484 0.00936 0.00000 0.02569 0.02585 2.19069 D29 1.09890 0.00171 0.00000 0.00496 0.00491 1.10380 D30 -2.04935 0.00181 0.00000 0.00630 0.00624 -2.04311 D31 3.06726 -0.00907 0.00000 -0.00955 -0.00970 3.05756 D32 -1.18702 -0.00806 0.00000 -0.00902 -0.00925 -1.19627 D33 0.93301 -0.00784 0.00000 -0.00694 -0.00713 0.92588 D34 -0.95096 0.00491 0.00000 0.04340 0.04359 -0.90736 D35 1.07795 0.00591 0.00000 0.04393 0.04404 1.12199 D36 -3.08520 0.00613 0.00000 0.04601 0.04616 -3.03904 D37 1.03364 0.00658 0.00000 0.03637 0.03652 1.07016 D38 3.06254 0.00759 0.00000 0.03689 0.03697 3.09952 D39 -1.10060 0.00781 0.00000 0.03898 0.03909 -1.06151 D40 -2.99254 -0.00423 0.00000 -0.01636 -0.01621 -3.00874 D41 -1.02352 -0.00440 0.00000 -0.03107 -0.03106 -1.05458 D42 1.05107 -0.00515 0.00000 -0.07084 -0.07059 0.98048 D43 1.18135 0.00004 0.00000 -0.00587 -0.00602 1.17533 D44 -3.13282 -0.00013 0.00000 -0.02058 -0.02087 3.12950 D45 -1.05823 -0.00088 0.00000 -0.06035 -0.06040 -1.11863 D46 -0.91950 -0.00469 0.00000 -0.02207 -0.02175 -0.94124 D47 1.04952 -0.00486 0.00000 -0.03678 -0.03660 1.01292 D48 3.12411 -0.00562 0.00000 -0.07655 -0.07613 3.04798 D49 -0.01703 -0.00033 0.00000 -0.01224 -0.01229 -0.02932 D50 3.11074 -0.00055 0.00000 -0.01219 -0.01228 3.09846 D51 3.13145 -0.00040 0.00000 -0.01360 -0.01364 3.11781 D52 -0.02396 -0.00063 0.00000 -0.01355 -0.01363 -0.03760 D53 -0.50204 -0.00089 0.00000 -0.03508 -0.03517 -0.53721 D54 -2.55812 -0.00090 0.00000 -0.03754 -0.03762 -2.59574 D55 1.62495 -0.00091 0.00000 -0.02927 -0.02961 1.59534 D56 -0.00574 -0.00092 0.00000 -0.01568 -0.01587 -0.02161 D57 -2.10805 0.00221 0.00000 -0.02450 -0.02462 -2.13267 D58 2.11281 0.00162 0.00000 -0.02161 -0.02174 2.09107 D59 -2.15659 -0.00582 0.00000 -0.03632 -0.03649 -2.19307 D60 2.02429 -0.00269 0.00000 -0.04515 -0.04524 1.97905 D61 -0.03803 -0.00327 0.00000 -0.04226 -0.04236 -0.08039 D62 2.08428 -0.00356 0.00000 -0.01880 -0.01893 2.06536 D63 -0.01802 -0.00043 0.00000 -0.02763 -0.02768 -0.04570 D64 -2.08035 -0.00102 0.00000 -0.02474 -0.02480 -2.10515 D65 -1.83284 0.00087 0.00000 -0.12692 -0.12768 -1.96051 D66 1.90607 -0.00066 0.00000 -0.05166 -0.05220 1.85387 D67 -0.01613 0.00083 0.00000 -0.01378 -0.01371 -0.02984 D68 -2.14293 -0.00539 0.00000 -0.02078 -0.02046 -2.16339 D69 -1.21473 -0.00021 0.00000 -0.04434 -0.04482 -1.25955 D70 -3.13694 0.00128 0.00000 -0.00646 -0.00633 3.13992 D71 1.01945 -0.00494 0.00000 -0.01346 -0.01308 1.00638 D72 0.01305 -0.00146 0.00000 0.01044 0.01037 0.02342 D73 3.13664 -0.00145 0.00000 0.00464 0.00469 3.14134 D74 0.02773 0.00141 0.00000 0.02677 0.02670 0.05443 D75 -2.11073 0.00979 0.00000 0.01773 0.01770 -2.09304 D76 2.09817 -0.00213 0.00000 0.00018 0.00033 2.09851 D77 2.15132 -0.00852 0.00000 0.02064 0.02056 2.17188 D78 0.01285 -0.00014 0.00000 0.01161 0.01156 0.02442 D79 -2.06143 -0.01206 0.00000 -0.00594 -0.00580 -2.06723 D80 -2.02088 0.00387 0.00000 0.06392 0.06314 -1.95774 D81 2.12384 0.01226 0.00000 0.05488 0.05415 2.17798 D82 0.04956 0.00033 0.00000 0.03733 0.03678 0.08634 D83 -1.83943 0.01156 0.00000 -0.12865 -0.12883 -1.96826 D84 2.39476 0.00242 0.00000 -0.15106 -0.15079 2.24397 D85 -2.03436 -0.00771 0.00000 -0.04074 -0.04072 -2.07508 D86 1.11123 -0.00634 0.00000 -0.03160 -0.03157 1.07966 D87 -0.00589 -0.00067 0.00000 -0.00604 -0.00596 -0.01185 D88 3.13970 0.00070 0.00000 0.00310 0.00319 -3.14029 D89 2.11381 0.00631 0.00000 0.00267 0.00272 2.11653 D90 -1.02379 0.00769 0.00000 0.01181 0.01187 -1.01192 D91 -0.00423 0.00132 0.00000 -0.00247 -0.00243 -0.00666 D92 3.13385 0.00019 0.00000 -0.01041 -0.01020 3.12365 Item Value Threshold Converged? Maximum Force 0.067563 0.000450 NO RMS Force 0.011963 0.000300 NO Maximum Displacement 0.166968 0.001800 NO RMS Displacement 0.037185 0.001200 NO Predicted change in Energy=-4.566840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193449 -1.267268 0.000218 2 6 0 -1.351181 1.324366 0.150895 3 6 0 -2.452019 0.681156 -0.598299 4 6 0 -2.386632 -0.659314 -0.662156 5 1 0 -1.167117 -2.365283 -0.064565 6 1 0 -1.333596 2.419091 0.117829 7 1 0 -3.245278 1.280059 -1.048741 8 1 0 -3.137968 -1.287711 -1.142205 9 6 0 -1.229310 0.736095 1.553629 10 1 0 -0.365049 1.130298 2.116184 11 1 0 -2.120447 1.041932 2.134620 12 6 0 -1.117949 -0.798081 1.457453 13 1 0 -1.926515 -1.287984 2.028671 14 1 0 -0.160830 -1.133572 1.900292 15 6 0 2.031872 1.094806 -0.603485 16 6 0 0.710788 0.737456 -1.190387 17 6 0 0.618810 -0.785775 -1.078174 18 6 0 1.901654 -1.189970 -0.391869 19 8 0 2.680457 -0.061001 -0.135604 20 1 0 0.589357 1.075424 -2.232458 21 1 0 0.535585 -1.289272 -2.051874 22 8 0 2.589345 2.157819 -0.450685 23 8 0 2.324569 -2.275111 -0.067953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.600798 0.000000 3 C 2.395533 1.478802 0.000000 4 C 1.493998 2.380797 1.343582 0.000000 5 H 1.100239 3.700515 3.349124 2.180518 0.000000 6 H 3.690897 1.095366 2.187265 3.345719 4.790743 7 H 3.434995 2.242474 1.091257 2.155896 4.309973 8 H 2.255371 3.418722 2.154715 1.090796 2.491329 9 C 2.535318 1.525968 2.475647 2.862911 3.498709 10 H 3.303315 2.207370 3.453345 3.874104 4.197388 11 H 3.278324 2.146323 2.776499 3.284364 4.165858 12 C 1.532766 2.503252 2.862517 2.474177 2.185195 13 H 2.156951 3.268245 3.324852 2.801336 2.473640 14 H 2.166670 3.243268 3.845224 3.427135 2.527922 15 C 4.043087 3.473735 4.502933 4.754319 4.743013 16 C 3.010412 2.528876 3.218242 3.438604 3.797497 17 C 2.163111 3.137543 3.436882 3.036732 2.590711 18 C 3.120797 4.146977 4.743226 4.329439 3.302399 19 O 4.059640 4.272637 5.206457 5.129388 4.485375 20 H 3.694786 3.083510 3.475038 3.785719 4.429833 21 H 2.683491 3.904252 3.862803 3.296591 2.829556 22 O 5.122897 4.072381 5.255252 5.722002 5.892245 23 O 3.660170 5.149298 5.642391 5.015903 3.492851 6 7 8 9 10 6 H 0.000000 7 H 2.512530 0.000000 8 H 4.310896 2.571710 0.000000 9 C 2.214695 3.336517 3.873795 0.000000 10 H 2.567585 4.281927 4.914565 1.103998 0.000000 11 H 2.565764 3.384632 4.147309 1.106893 1.757718 12 C 3.491603 3.889113 3.328428 1.541216 2.172425 13 H 4.212515 4.219531 3.394418 2.192865 2.879918 14 H 4.144150 4.902675 4.259565 2.181165 2.283293 15 C 3.687872 5.299139 5.717854 3.926464 3.625340 16 C 2.952767 3.995614 4.349315 3.360595 3.499308 17 C 3.938716 4.381747 3.790702 3.557812 3.852693 18 C 4.873599 5.746601 5.096111 4.159042 4.100234 19 O 4.725221 6.143825 6.030931 4.333030 3.970497 20 H 3.320699 4.018393 4.545988 4.213923 4.452481 21 H 4.685447 4.680028 3.784507 4.496289 4.902873 22 O 3.972523 5.930510 6.719523 4.541002 4.046363 23 O 5.954177 6.680147 5.654050 4.932235 4.858118 11 12 13 14 15 11 H 0.000000 12 C 2.202091 0.000000 13 H 2.340373 1.104570 0.000000 14 H 2.937317 1.106679 1.777067 0.000000 15 C 4.974110 4.213295 5.317402 4.005311 0.000000 16 C 4.377701 3.565558 4.628186 3.716552 1.489099 17 C 4.600662 3.073417 4.047639 3.098397 2.399720 18 C 5.248031 3.562523 4.530287 3.083995 2.298247 19 O 5.423934 4.184376 5.235816 3.656254 1.405512 20 H 5.139604 4.476645 5.483842 4.745742 2.175954 21 H 5.478663 3.910348 4.765793 4.016074 3.165522 22 O 5.487362 5.111004 6.197883 4.891198 1.210009 23 O 5.967602 4.044677 4.841690 3.369615 3.424735 16 17 18 19 20 16 C 0.000000 17 C 1.530126 0.000000 18 C 2.402242 1.509992 0.000000 19 O 2.372698 2.379942 1.395270 0.000000 20 H 1.102216 2.190274 3.200297 3.171901 0.000000 21 H 2.209181 1.099330 2.152120 3.127493 2.372190 22 O 2.468515 3.597430 3.418197 2.242931 2.888987 23 O 3.597181 2.479573 1.208846 2.243550 4.349957 21 22 23 21 H 0.000000 22 O 4.320205 0.000000 23 O 2.847505 4.457293 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 -1.423999 -1.231110 -0.186377 2 6 0 -1.606518 1.343477 0.133528 3 6 0 -2.580111 0.769051 -0.819890 4 6 0 -2.503850 -0.563491 -0.973929 5 1 0 -1.386553 -2.321427 -0.328971 6 1 0 -1.585715 2.437384 0.186076 7 1 0 -3.296779 1.407819 -1.338738 8 1 0 -3.172808 -1.146741 -1.608083 9 6 0 -1.697867 0.650891 1.490199 10 1 0 -0.929457 0.993322 2.205112 11 1 0 -2.667229 0.921366 1.951059 12 6 0 -1.570982 -0.872853 1.296667 13 1 0 -2.456089 -1.395950 1.700433 14 1 0 -0.691578 -1.250027 1.852657 15 6 0 1.852129 1.137119 -0.115489 16 6 0 0.635816 0.837818 -0.920732 17 6 0 0.530103 -0.688544 -0.938811 18 6 0 1.694655 -1.155666 -0.098756 19 8 0 2.423962 -0.056827 0.356703 20 1 0 0.673284 1.253871 -1.940720 21 1 0 0.596193 -1.117052 -1.949029 22 8 0 2.378447 2.180128 0.199540 23 8 0 2.065150 -2.266140 0.202726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2316906 0.6567892 0.5360401 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4651305443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.013092 0.002001 0.004354 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7002287. 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. Inv3: Mode=1 IEnd= 10546875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 5.06D-15 for 1871 351. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-10 for 1871 1867. Iteration 2 A*A^-1 deviation from unit magnitude is 6.88D-15 for 196. Iteration 2 A*A^-1 deviation from orthogonality is 7.72D-15 for 1765 426. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 418. Iteration 2 A^-1*A deviation from orthogonality is 7.01D-16 for 1870 1846. Error on total polarization charges = -0.00030 SCF Done: E(RAM1) = 0.405053948799E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=9232169. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.13D-01 Max=7.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.84D-02 Max=5.44D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.26D-02 Max=1.73D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.83D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.61D-04 Max=3.53D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=6.78D-05 Max=5.86D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=9.86D-06 Max=6.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.10D-06 Max=7.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.87D-07 Max=1.53D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=2.85D-08 Max=2.54D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.99D-09 Max=6.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 170.50 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002993527 0.004747314 -0.005914283 2 6 -0.025108214 -0.008854736 0.003070508 3 6 0.040912807 0.025543427 0.012913795 4 6 0.042555848 -0.023608405 0.009059250 5 1 0.008827160 -0.001958187 -0.006390303 6 1 0.013549825 0.002998853 -0.007228924 7 1 0.000435140 0.004966502 -0.003786112 8 1 0.000716819 -0.004473000 -0.004422847 9 6 0.018718311 -0.018053039 -0.038115756 10 1 0.010251380 0.005490915 0.000596849 11 1 -0.011000591 0.002086122 0.001806232 12 6 0.014656638 0.017918939 -0.030993174 13 1 -0.009291993 -0.003754369 0.003338446 14 1 0.008316178 -0.001924910 0.003055478 15 6 -0.054146632 -0.025542428 -0.005333959 16 6 -0.018691717 -0.057758461 0.017431197 17 6 -0.023693858 0.049092621 0.019538891 18 6 -0.047669629 0.030459815 -0.009286858 19 8 0.016719462 -0.001444363 0.007447226 20 1 -0.013861813 0.011886050 0.009114706 21 1 -0.015687546 -0.007299357 0.003720082 22 8 0.025262389 0.024601718 0.008042531 23 8 0.021223564 -0.025121022 0.012337023 ------------------------------------------------------------------- Cartesian Forces: Max 0.057758461 RMS 0.020183530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063348447 RMS 0.010855857 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 --- -0.03179 -0.01826 -0.00603 0.00089 0.00592 Eigenvalues --- 0.00726 0.00800 0.01042 0.01127 0.01338 Eigenvalues --- 0.01758 0.02139 0.02219 0.02413 0.02770 Eigenvalues --- 0.02922 0.03096 0.03242 0.03355 0.03549 Eigenvalues --- 0.03575 0.03759 0.03770 0.03927 0.04173 Eigenvalues --- 0.04445 0.04795 0.05053 0.06009 0.07238 Eigenvalues --- 0.07881 0.08002 0.10080 0.10272 0.10724 Eigenvalues --- 0.12169 0.14023 0.15453 0.15983 0.18469 Eigenvalues --- 0.23385 0.27606 0.29662 0.29957 0.31354 Eigenvalues --- 0.31959 0.32794 0.33263 0.34287 0.35035 Eigenvalues --- 0.35825 0.36494 0.36896 0.37473 0.37957 Eigenvalues --- 0.38533 0.38769 0.39205 0.43273 0.56627 Eigenvalues --- 0.69590 1.22004 1.236701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 D84 D83 1 0.66406 0.43304 0.35821 -0.21326 -0.18300 D65 D14 D15 D13 D80 1 -0.17649 0.09644 0.09586 0.08412 0.08367 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01736 -0.01736 -0.05792 -0.03179 2 R2 -0.00413 0.00413 -0.00870 -0.01826 3 R3 0.02257 -0.02257 -0.00065 -0.00603 4 R4 -0.43304 0.43304 0.00054 0.00089 5 R5 0.02625 -0.02625 -0.00512 0.00592 6 R6 -0.00138 0.00138 0.00097 0.00726 7 R7 0.02427 -0.02427 0.00020 0.00800 8 R8 -0.66406 0.66406 -0.00005 0.01042 9 R9 -0.00378 0.00378 -0.00375 0.01127 10 R10 -0.00268 0.00268 -0.00482 0.01338 11 R11 -0.00243 0.00243 0.00689 0.01758 12 R12 0.00925 -0.00925 0.00273 0.02139 13 R13 -0.00752 0.00752 0.00293 0.02219 14 R14 0.01697 -0.01697 0.00422 0.02413 15 R15 -0.35821 0.35821 -0.01002 0.02770 16 R16 -0.00600 0.00600 -0.00193 0.02922 17 R17 -0.00614 0.00614 -0.00733 0.03096 18 R18 0.02021 -0.02021 -0.00525 0.03242 19 R19 -0.01171 0.01171 -0.00237 0.03355 20 R20 -0.00700 0.00700 0.00460 0.03549 21 R21 0.00744 -0.00744 0.00059 0.03575 22 R22 0.00601 -0.00601 -0.01170 0.03759 23 R23 0.00816 -0.00816 0.00075 0.03770 24 R24 -0.00245 0.00245 -0.00346 0.03927 25 R25 -0.00608 0.00608 0.01338 0.04173 26 R26 -0.00635 0.00635 -0.01313 0.04445 27 A1 -0.00859 0.00859 -0.01665 0.04795 28 A2 -0.01274 0.01274 -0.01496 0.05053 29 A3 -0.03704 0.03704 -0.00666 0.06009 30 A4 -0.00949 0.00949 0.00053 0.07238 31 A5 0.04984 -0.04984 0.00872 0.07881 32 A6 0.02299 -0.02299 0.00547 0.08002 33 A7 -0.01235 0.01235 0.00068 0.10080 34 A8 -0.01814 0.01814 -0.00125 0.10272 35 A9 0.00487 -0.00487 -0.00174 0.10724 36 A10 -0.02395 0.02395 -0.00018 0.12169 37 A11 0.03202 -0.03202 0.00061 0.14023 38 A12 0.02981 -0.02981 0.01171 0.15453 39 A13 -0.00602 0.00602 0.01368 0.15983 40 A14 0.00463 -0.00463 -0.00171 0.18469 41 A15 0.00137 -0.00137 0.00929 0.23385 42 A16 -0.00671 0.00671 0.00398 0.27606 43 A17 0.00486 -0.00486 -0.00364 0.29662 44 A18 0.00179 -0.00179 -0.01709 0.29957 45 A19 -0.01142 0.01142 0.00599 0.31354 46 A20 -0.00480 0.00480 0.00005 0.31959 47 A21 -0.00204 0.00204 -0.01029 0.32794 48 A22 0.00658 -0.00658 0.00761 0.33263 49 A23 0.01285 -0.01285 0.00036 0.34287 50 A24 -0.00122 0.00122 0.01477 0.35035 51 A25 -0.03298 0.03298 -0.00294 0.35825 52 A26 -0.01676 0.01676 0.00251 0.36494 53 A27 0.00252 -0.00252 0.00797 0.36896 54 A28 0.00548 -0.00548 0.00773 0.37473 55 A29 -0.00259 0.00259 -0.00418 0.37957 56 A30 0.01510 -0.01510 0.00334 0.38533 57 A31 -0.00322 0.00322 -0.00032 0.38769 58 A32 0.00291 -0.00291 0.00914 0.39205 59 A33 -0.01853 0.01853 -0.02153 0.43273 60 A34 0.01572 -0.01572 -0.01446 0.56627 61 A35 -0.04197 0.04197 0.00036 0.69590 62 A36 0.05532 -0.05532 0.00788 1.22004 63 A37 0.03773 -0.03773 0.02025 1.23670 64 A38 -0.00707 0.00707 0.000001000.00000 65 A39 -0.03932 0.03932 0.000001000.00000 66 A40 0.00828 -0.00828 0.000001000.00000 67 A41 -0.00154 0.00154 0.000001000.00000 68 A42 -0.02137 0.02137 0.000001000.00000 69 A43 0.04823 -0.04823 0.000001000.00000 70 A44 -0.00181 0.00181 0.000001000.00000 71 A45 -0.01482 0.01482 0.000001000.00000 72 A46 -0.01141 0.01141 0.000001000.00000 73 A47 0.00319 -0.00319 0.000001000.00000 74 A48 -0.01433 0.01433 0.000001000.00000 75 A49 0.01122 -0.01122 0.000001000.00000 76 A50 0.00309 -0.00309 0.000001000.00000 77 A51 -0.05448 0.05448 0.000001000.00000 78 D1 -0.00088 0.00088 0.000001000.00000 79 D2 0.00405 -0.00405 0.000001000.00000 80 D3 0.02791 -0.02791 0.000001000.00000 81 D4 0.03284 -0.03284 0.000001000.00000 82 D5 0.03281 -0.03281 0.000001000.00000 83 D6 0.03774 -0.03774 0.000001000.00000 84 D7 -0.04375 0.04375 0.000001000.00000 85 D8 -0.05607 0.05607 0.000001000.00000 86 D9 -0.05549 0.05549 0.000001000.00000 87 D10 -0.01629 0.01629 0.000001000.00000 88 D11 -0.02860 0.02860 0.000001000.00000 89 D12 -0.02802 0.02802 0.000001000.00000 90 D13 -0.08412 0.08412 0.000001000.00000 91 D14 -0.09644 0.09644 0.000001000.00000 92 D15 -0.09586 0.09586 0.000001000.00000 93 D16 0.01131 -0.01131 0.000001000.00000 94 D17 -0.00468 0.00468 0.000001000.00000 95 D18 0.00269 -0.00269 0.000001000.00000 96 D19 0.01281 -0.01281 0.000001000.00000 97 D20 -0.00318 0.00318 0.000001000.00000 98 D21 0.00419 -0.00419 0.000001000.00000 99 D22 0.03771 -0.03771 0.000001000.00000 100 D23 0.02171 -0.02171 0.000001000.00000 101 D24 0.02908 -0.02908 0.000001000.00000 102 D25 0.03047 -0.03047 0.000001000.00000 103 D26 0.02612 -0.02612 0.000001000.00000 104 D27 -0.03424 0.03424 0.000001000.00000 105 D28 -0.03859 0.03859 0.000001000.00000 106 D29 -0.00521 0.00521 0.000001000.00000 107 D30 -0.00956 0.00956 0.000001000.00000 108 D31 0.01887 -0.01887 0.000001000.00000 109 D32 0.01733 -0.01733 0.000001000.00000 110 D33 0.01166 -0.01166 0.000001000.00000 111 D34 -0.03912 0.03912 0.000001000.00000 112 D35 -0.04067 0.04067 0.000001000.00000 113 D36 -0.04633 0.04633 0.000001000.00000 114 D37 0.00593 -0.00593 0.000001000.00000 115 D38 0.00439 -0.00439 0.000001000.00000 116 D39 -0.00128 0.00128 0.000001000.00000 117 D40 -0.00185 0.00185 0.000001000.00000 118 D41 0.00852 -0.00852 0.000001000.00000 119 D42 0.05712 -0.05712 0.000001000.00000 120 D43 -0.00308 0.00308 0.000001000.00000 121 D44 0.00729 -0.00729 0.000001000.00000 122 D45 0.05590 -0.05590 0.000001000.00000 123 D46 -0.00629 0.00629 0.000001000.00000 124 D47 0.00407 -0.00407 0.000001000.00000 125 D48 0.05268 -0.05268 0.000001000.00000 126 D49 0.01555 -0.01555 0.000001000.00000 127 D50 0.01044 -0.01044 0.000001000.00000 128 D51 0.02006 -0.02006 0.000001000.00000 129 D52 0.01496 -0.01496 0.000001000.00000 130 D53 0.05829 -0.05829 0.000001000.00000 131 D54 0.06610 -0.06610 0.000001000.00000 132 D55 0.05719 -0.05719 0.000001000.00000 133 D56 0.02072 -0.02072 0.000001000.00000 134 D57 0.03061 -0.03061 0.000001000.00000 135 D58 0.02674 -0.02674 0.000001000.00000 136 D59 0.02781 -0.02781 0.000001000.00000 137 D60 0.03770 -0.03770 0.000001000.00000 138 D61 0.03383 -0.03383 0.000001000.00000 139 D62 0.01265 -0.01265 0.000001000.00000 140 D63 0.02255 -0.02255 0.000001000.00000 141 D64 0.01868 -0.01868 0.000001000.00000 142 D65 0.17649 -0.17649 0.000001000.00000 143 D66 0.05347 -0.05347 0.000001000.00000 144 D67 0.00985 -0.00985 0.000001000.00000 145 D68 0.02781 -0.02781 0.000001000.00000 146 D69 0.04857 -0.04857 0.000001000.00000 147 D70 0.00496 -0.00496 0.000001000.00000 148 D71 0.02292 -0.02292 0.000001000.00000 149 D72 -0.00688 0.00688 0.000001000.00000 150 D73 -0.00336 0.00336 0.000001000.00000 151 D74 -0.01017 0.01017 0.000001000.00000 152 D75 0.01667 -0.01667 0.000001000.00000 153 D76 0.03977 -0.03977 0.000001000.00000 154 D77 -0.03573 0.03573 0.000001000.00000 155 D78 -0.00889 0.00889 0.000001000.00000 156 D79 0.01421 -0.01421 0.000001000.00000 157 D80 -0.08367 0.08367 0.000001000.00000 158 D81 -0.05683 0.05683 0.000001000.00000 159 D82 -0.03373 0.03373 0.000001000.00000 160 D83 0.18300 -0.18300 0.000001000.00000 161 D84 0.21326 -0.21326 0.000001000.00000 162 D85 0.01978 -0.01978 0.000001000.00000 163 D86 0.01181 -0.01181 0.000001000.00000 164 D87 0.00505 -0.00505 0.000001000.00000 165 D88 -0.00292 0.00292 0.000001000.00000 166 D89 -0.01973 0.01973 0.000001000.00000 167 D90 -0.02770 0.02770 0.000001000.00000 168 D91 0.00089 -0.00089 0.000001000.00000 169 D92 0.00752 -0.00752 0.000001000.00000 RFO step: Lambda0=4.416666951D-02 Lambda=-3.26106351D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.04233723 RMS(Int)= 0.00095747 Iteration 2 RMS(Cart)= 0.00114912 RMS(Int)= 0.00046660 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00046660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82325 -0.04016 0.00000 -0.00884 -0.00905 2.81420 R2 2.07915 0.00254 0.00000 0.00565 0.00565 2.08480 R3 2.89651 -0.01971 0.00000 -0.01613 -0.01606 2.88045 R4 4.08769 -0.06335 0.00000 -0.10268 -0.10273 3.98495 R5 2.79453 -0.03976 0.00000 -0.01721 -0.01681 2.77772 R6 2.06994 0.00343 0.00000 0.00185 0.00185 2.07179 R7 2.88366 -0.01373 0.00000 -0.01772 -0.01699 2.86667 R8 4.77888 -0.04527 0.00000 0.12812 0.12840 4.90728 R9 2.53900 0.01980 0.00000 0.00026 0.00048 2.53949 R10 2.06218 0.00397 0.00000 0.00341 0.00341 2.06559 R11 2.06131 0.00403 0.00000 0.00302 0.00302 2.06433 R12 2.08625 0.01161 0.00000 0.00633 0.00695 2.09321 R13 2.09172 0.01038 0.00000 0.00959 0.00959 2.10132 R14 2.91248 -0.00568 0.00000 -0.00958 -0.00995 2.90252 R15 8.41397 -0.01902 0.00000 0.20011 0.19924 8.61321 R16 2.08733 0.01019 0.00000 0.00729 0.00729 2.09462 R17 2.09132 0.00900 0.00000 0.00825 0.00825 2.09957 R18 2.81399 -0.01292 0.00000 -0.02445 -0.02457 2.78942 R19 2.65603 -0.00258 0.00000 0.00972 0.00992 2.66595 R20 2.28659 0.03427 0.00000 0.00932 0.00932 2.29591 R21 2.89152 -0.03623 0.00000 0.00399 0.00388 2.89540 R22 2.08289 0.01339 0.00000 0.00631 0.00738 2.09027 R23 2.85347 -0.01135 0.00000 -0.00908 -0.00910 2.84437 R24 2.07743 0.00124 0.00000 0.00436 0.00436 2.08180 R25 2.63668 -0.00414 0.00000 0.00203 0.00229 2.63897 R26 2.28439 0.03328 0.00000 0.00826 0.00826 2.29265 A1 1.98135 0.00236 0.00000 0.00634 0.00650 1.98785 A2 1.91377 0.00820 0.00000 0.01514 0.01490 1.92866 A3 1.93639 -0.01324 0.00000 -0.00472 -0.00522 1.93117 A4 1.93937 0.00332 0.00000 0.00395 0.00348 1.94285 A5 1.74440 -0.00017 0.00000 -0.01664 -0.01652 1.72788 A6 1.94396 -0.00170 0.00000 -0.00726 -0.00663 1.93733 A7 2.01679 0.00148 0.00000 0.01435 0.01296 2.02975 A8 1.93637 0.00826 0.00000 0.01586 0.01543 1.95180 A9 1.81040 -0.01545 0.00000 -0.05236 -0.05254 1.75787 A10 1.99517 0.00416 0.00000 0.02430 0.02370 2.01887 A11 1.77506 0.00107 0.00000 -0.01770 -0.01754 1.75752 A12 1.91024 -0.00308 0.00000 0.00266 0.00293 1.91317 A13 2.00622 0.00101 0.00000 0.00496 0.00497 2.01119 A14 2.10777 -0.00362 0.00000 -0.00702 -0.00702 2.10075 A15 2.16918 0.00262 0.00000 0.00206 0.00206 2.17124 A16 2.00842 0.00003 0.00000 0.00437 0.00380 2.01222 A17 2.10691 -0.00299 0.00000 -0.00656 -0.00627 2.10063 A18 2.16778 0.00296 0.00000 0.00221 0.00249 2.17027 A19 1.97499 0.00562 0.00000 0.02960 0.02988 2.00487 A20 1.88776 -0.00294 0.00000 -0.00461 -0.00452 1.88324 A21 1.90938 -0.00085 0.00000 0.00007 -0.00022 1.90917 A22 1.83810 -0.00078 0.00000 -0.01049 -0.01078 1.82732 A23 1.90781 -0.00305 0.00000 -0.01839 -0.01840 1.88941 A24 1.94547 0.00215 0.00000 0.00403 0.00418 1.94965 A25 1.22996 -0.01197 0.00000 -0.05472 -0.05483 1.17513 A26 1.93957 0.00306 0.00000 0.01250 0.01230 1.95187 A27 1.89635 -0.00358 0.00000 0.00183 0.00159 1.89794 A28 1.90735 0.00107 0.00000 -0.00624 -0.00590 1.90146 A29 1.93514 -0.00024 0.00000 0.00178 0.00201 1.93715 A30 1.91695 -0.00188 0.00000 -0.01242 -0.01259 1.90436 A31 1.86680 0.00152 0.00000 0.00214 0.00212 1.86892 A32 1.92117 0.00515 0.00000 0.00168 0.00137 1.92254 A33 2.30410 0.01060 0.00000 0.02135 0.02149 2.32559 A34 2.05759 -0.01576 0.00000 -0.02319 -0.02305 2.03455 A35 2.04725 -0.01021 0.00000 0.00418 0.00403 2.05129 A36 1.71442 0.00122 0.00000 -0.03536 -0.03615 1.67826 A37 1.91820 -0.00184 0.00000 -0.01128 -0.01162 1.90658 A38 1.83726 0.00264 0.00000 0.00392 0.00414 1.84140 A39 1.97880 0.00784 0.00000 0.04724 0.04690 2.02570 A40 1.94761 -0.00013 0.00000 -0.02277 -0.02351 1.92409 A41 1.88442 0.01030 0.00000 0.03403 0.03413 1.91855 A42 2.01042 -0.01280 0.00000 -0.00257 -0.00297 2.00745 A43 1.85063 -0.00819 0.00000 -0.04379 -0.04353 1.80709 A44 1.82217 0.00249 0.00000 -0.00180 -0.00181 1.82036 A45 1.97745 0.00104 0.00000 0.00169 0.00169 1.97914 A46 1.92227 0.00735 0.00000 0.01452 0.01431 1.93659 A47 1.91888 0.00487 0.00000 0.00088 0.00073 1.91961 A48 2.29068 0.01035 0.00000 0.01671 0.01677 2.30745 A49 2.07356 -0.01523 0.00000 -0.01770 -0.01763 2.05592 A50 1.92482 -0.01513 0.00000 -0.00523 -0.00513 1.91969 A51 0.46014 -0.00377 0.00000 0.00123 0.00527 0.46542 D1 3.13845 0.00399 0.00000 -0.00231 -0.00240 3.13604 D2 0.01014 0.00377 0.00000 -0.00400 -0.00407 0.00607 D3 0.95788 -0.00853 0.00000 -0.02402 -0.02394 0.93395 D4 -2.17042 -0.00874 0.00000 -0.02571 -0.02560 -2.19603 D5 -1.19671 -0.00305 0.00000 -0.02212 -0.02228 -1.21899 D6 1.95817 -0.00327 0.00000 -0.02381 -0.02395 1.93423 D7 -0.88496 0.00767 0.00000 0.04360 0.04348 -0.84148 D8 1.24875 0.00694 0.00000 0.05508 0.05513 1.30388 D9 -3.00328 0.00734 0.00000 0.05523 0.05529 -2.94798 D10 -3.08958 -0.00388 0.00000 0.02129 0.02103 -3.06855 D11 -0.95587 -0.00461 0.00000 0.03277 0.03268 -0.92319 D12 1.07530 -0.00421 0.00000 0.03292 0.03284 1.10814 D13 1.26517 -0.00459 0.00000 0.04326 0.04271 1.30788 D14 -2.88431 -0.00532 0.00000 0.05475 0.05436 -2.82995 D15 -0.85315 -0.00492 0.00000 0.05489 0.05452 -0.79863 D16 0.97312 0.00184 0.00000 -0.02815 -0.02894 0.94418 D17 3.00120 0.00441 0.00000 -0.00866 -0.00926 2.99194 D18 -1.15139 -0.00036 0.00000 -0.02398 -0.02410 -1.17549 D19 3.06869 -0.00116 0.00000 -0.03190 -0.03247 3.03622 D20 -1.18642 0.00142 0.00000 -0.01241 -0.01279 -1.19921 D21 0.94418 -0.00335 0.00000 -0.02774 -0.02763 0.91655 D22 -1.16403 0.00187 0.00000 -0.03914 -0.03970 -1.20373 D23 0.86404 0.00445 0.00000 -0.01965 -0.02002 0.84402 D24 2.99464 -0.00032 0.00000 -0.03498 -0.03486 2.95978 D25 3.03031 -0.00660 0.00000 -0.03755 -0.03777 2.99254 D26 -0.11661 -0.00612 0.00000 -0.03593 -0.03615 -0.15276 D27 -0.94558 0.00908 0.00000 0.02730 0.02739 -0.91819 D28 2.19069 0.00955 0.00000 0.02892 0.02900 2.21970 D29 1.10380 0.00076 0.00000 0.00871 0.00875 1.11256 D30 -2.04311 0.00124 0.00000 0.01033 0.01037 -2.03274 D31 3.05756 -0.00862 0.00000 -0.00620 -0.00630 3.05125 D32 -1.19627 -0.00822 0.00000 -0.00499 -0.00522 -1.20149 D33 0.92588 -0.00792 0.00000 -0.00287 -0.00303 0.92285 D34 -0.90736 0.00545 0.00000 0.05280 0.05300 -0.85437 D35 1.12199 0.00585 0.00000 0.05401 0.05408 1.17607 D36 -3.03904 0.00614 0.00000 0.05613 0.05627 -2.98277 D37 1.07016 0.00721 0.00000 0.04663 0.04689 1.11705 D38 3.09952 0.00760 0.00000 0.04784 0.04797 -3.13570 D39 -1.06151 0.00790 0.00000 0.04995 0.05016 -1.01136 D40 -3.00874 -0.00439 0.00000 -0.02424 -0.02398 -3.03272 D41 -1.05458 -0.00423 0.00000 -0.03982 -0.03969 -1.09427 D42 0.98048 -0.00443 0.00000 -0.08601 -0.08563 0.89485 D43 1.17533 -0.00053 0.00000 -0.01283 -0.01306 1.16227 D44 3.12950 -0.00038 0.00000 -0.02841 -0.02878 3.10072 D45 -1.11863 -0.00058 0.00000 -0.07460 -0.07472 -1.19334 D46 -0.94124 -0.00451 0.00000 -0.03256 -0.03225 -0.97350 D47 1.01292 -0.00435 0.00000 -0.04814 -0.04797 0.96495 D48 3.04798 -0.00455 0.00000 -0.09434 -0.09391 2.95407 D49 -0.02932 -0.00057 0.00000 -0.01403 -0.01406 -0.04338 D50 3.09846 -0.00040 0.00000 -0.01235 -0.01239 3.08607 D51 3.11781 -0.00105 0.00000 -0.01568 -0.01572 3.10209 D52 -0.03760 -0.00087 0.00000 -0.01400 -0.01406 -0.05165 D53 -0.53721 -0.00223 0.00000 -0.03624 -0.03656 -0.57377 D54 -2.59574 -0.00119 0.00000 -0.03993 -0.04022 -2.63596 D55 1.59534 -0.00170 0.00000 -0.02928 -0.03003 1.56531 D56 -0.02161 -0.00035 0.00000 -0.02676 -0.02700 -0.04861 D57 -2.13267 0.00227 0.00000 -0.03875 -0.03887 -2.17154 D58 2.09107 0.00173 0.00000 -0.03473 -0.03487 2.05620 D59 -2.19307 -0.00479 0.00000 -0.05160 -0.05191 -2.24498 D60 1.97905 -0.00216 0.00000 -0.06358 -0.06377 1.91528 D61 -0.08039 -0.00271 0.00000 -0.05956 -0.05978 -0.14017 D62 2.06536 -0.00322 0.00000 -0.02993 -0.03015 2.03521 D63 -0.04570 -0.00059 0.00000 -0.04191 -0.04201 -0.08771 D64 -2.10515 -0.00114 0.00000 -0.03789 -0.03802 -2.14317 D65 -1.96051 0.00187 0.00000 -0.15109 -0.15200 -2.11251 D66 1.85387 -0.00086 0.00000 -0.05590 -0.05666 1.79721 D67 -0.02984 0.00063 0.00000 -0.01737 -0.01726 -0.04710 D68 -2.16339 -0.00567 0.00000 -0.01990 -0.01948 -2.18286 D69 -1.25955 -0.00011 0.00000 -0.04800 -0.04867 -1.30822 D70 3.13992 0.00138 0.00000 -0.00947 -0.00927 3.13065 D71 1.00638 -0.00492 0.00000 -0.01200 -0.01149 0.99489 D72 0.02342 -0.00128 0.00000 0.01447 0.01437 0.03779 D73 3.14134 -0.00149 0.00000 0.00858 0.00860 -3.13324 D74 0.05443 0.00135 0.00000 0.03563 0.03577 0.09020 D75 -2.09304 0.00964 0.00000 0.02204 0.02214 -2.07090 D76 2.09851 -0.00147 0.00000 0.00461 0.00493 2.10344 D77 2.17188 -0.00839 0.00000 0.02709 0.02707 2.19894 D78 0.02442 -0.00010 0.00000 0.01350 0.01344 0.03785 D79 -2.06723 -0.01121 0.00000 -0.00393 -0.00377 -2.07100 D80 -1.95774 0.00286 0.00000 0.07416 0.07323 -1.88451 D81 2.17798 0.01115 0.00000 0.06057 0.05960 2.23758 D82 0.08634 0.00004 0.00000 0.04314 0.04239 0.12873 D83 -1.96826 0.01110 0.00000 -0.14715 -0.14731 -2.11557 D84 2.24397 0.00240 0.00000 -0.16852 -0.16790 2.07607 D85 -2.07508 -0.00799 0.00000 -0.04480 -0.04471 -2.11979 D86 1.07966 -0.00667 0.00000 -0.03520 -0.03512 1.04454 D87 -0.01185 -0.00059 0.00000 -0.00549 -0.00539 -0.01724 D88 -3.14029 0.00073 0.00000 0.00411 0.00420 -3.13610 D89 2.11653 0.00603 0.00000 0.00317 0.00324 2.11977 D90 -1.01192 0.00734 0.00000 0.01277 0.01283 -0.99908 D91 -0.00666 0.00113 0.00000 -0.00516 -0.00509 -0.01175 D92 3.12365 0.00020 0.00000 -0.01313 -0.01285 3.11080 Item Value Threshold Converged? Maximum Force 0.063348 0.000450 NO RMS Force 0.010856 0.000300 NO Maximum Displacement 0.186506 0.001800 NO RMS Displacement 0.042574 0.001200 NO Predicted change in Energy=-9.069439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178760 -1.250324 -0.013732 2 6 0 -1.376070 1.340922 0.198254 3 6 0 -2.435156 0.702939 -0.596698 4 6 0 -2.357005 -0.635662 -0.685800 5 1 0 -1.140350 -2.349783 -0.096379 6 1 0 -1.336366 2.436028 0.164565 7 1 0 -3.216101 1.308448 -1.063889 8 1 0 -3.091338 -1.263337 -1.195809 9 6 0 -1.254999 0.721022 1.577488 10 1 0 -0.412860 1.102674 2.187484 11 1 0 -2.166381 0.990733 2.154648 12 6 0 -1.098973 -0.800836 1.440568 13 1 0 -1.878297 -1.333717 2.021341 14 1 0 -0.115466 -1.104757 1.858619 15 6 0 2.039412 1.092745 -0.661226 16 6 0 0.717672 0.738905 -1.215003 17 6 0 0.597116 -0.779453 -1.048797 18 6 0 1.867640 -1.178687 -0.347416 19 8 0 2.669489 -0.055063 -0.136073 20 1 0 0.540222 1.023814 -2.268970 21 1 0 0.488916 -1.316891 -2.004339 22 8 0 2.641217 2.142222 -0.549379 23 8 0 2.291533 -2.253782 0.021881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.607378 0.000000 3 C 2.394497 1.469908 0.000000 4 C 1.489209 2.377113 1.343838 0.000000 5 H 1.103230 3.709942 3.353499 2.183089 0.000000 6 H 3.694024 1.096344 2.188711 3.346656 4.796926 7 H 3.435244 2.231540 1.093062 2.158834 4.315956 8 H 2.248428 3.415804 2.157719 1.092396 2.489069 9 C 2.534560 1.516978 2.473900 2.859630 3.499260 10 H 3.311880 2.222965 3.464265 3.880370 4.202943 11 H 3.271024 2.138855 2.779382 3.278664 4.156790 12 C 1.524268 2.491436 2.863071 2.476160 2.182466 13 H 2.153561 3.275602 3.363359 2.836380 2.462050 14 H 2.158119 3.213608 3.831097 3.423246 2.534264 15 C 4.033094 3.530696 4.491978 4.724032 4.720268 16 C 2.999423 2.596820 3.213086 3.409271 3.774064 17 C 2.108747 3.153504 3.405371 2.979811 2.528205 18 C 3.065458 4.143409 4.702841 4.272822 3.237667 19 O 4.031456 4.292680 5.181133 5.089689 4.447717 20 H 3.634928 3.140052 3.428167 3.695161 4.350360 21 H 2.597710 3.923463 3.822482 3.209656 2.713243 22 O 5.136975 4.164089 5.276679 5.719919 5.889276 23 O 3.612635 5.138513 5.609494 4.972728 3.435262 6 7 8 9 10 6 H 0.000000 7 H 2.512755 0.000000 8 H 4.314608 2.578187 0.000000 9 C 2.223560 3.341836 3.873112 0.000000 10 H 2.592855 4.297898 4.921272 1.107678 0.000000 11 H 2.595810 3.400270 4.142697 1.111969 1.757397 12 C 3.487381 3.899182 3.336752 1.535950 2.156845 13 H 4.237014 4.276611 3.438964 2.192592 2.848001 14 H 4.110665 4.896789 4.267375 2.170492 2.251521 15 C 3.725884 5.275327 5.671110 4.000395 3.758841 16 C 3.000417 3.977661 4.303243 3.419028 3.603796 17 C 3.943338 4.347434 3.722962 3.546706 3.877624 18 C 4.857359 5.704700 5.031739 4.130983 4.102561 19 O 4.726816 6.112297 5.980810 4.352034 4.029907 20 H 3.382014 3.955148 4.423907 4.255554 4.557912 21 H 4.703212 4.637242 3.670805 4.474798 4.923300 22 O 4.051815 5.938693 6.699096 4.660888 4.230658 23 O 5.930963 6.648489 5.607053 4.883365 4.823834 11 12 13 14 15 11 H 0.000000 12 C 2.204311 0.000000 13 H 2.346025 1.108425 0.000000 14 H 2.947026 1.111044 1.785070 0.000000 15 C 5.062434 4.225239 5.332197 3.977704 0.000000 16 C 4.442491 3.566939 4.637752 3.679722 1.476098 17 C 4.586123 3.012326 3.982540 3.011089 2.394902 18 C 5.219198 3.484315 4.434759 2.967282 2.299431 19 O 5.452222 4.152502 5.193433 3.582824 1.410761 20 H 5.186057 4.447131 5.460215 4.690173 2.199355 21 H 5.447284 3.828197 4.670127 3.915702 3.164543 22 O 5.634775 5.158537 6.254340 4.892916 1.214942 23 O 5.911731 3.952120 4.715066 3.238442 3.424827 16 17 18 19 20 16 C 0.000000 17 C 1.532178 0.000000 18 C 2.398394 1.505176 0.000000 19 O 2.367291 2.377507 1.396481 0.000000 20 H 1.106123 2.178034 3.210206 3.201095 0.000000 21 H 2.213974 1.101639 2.159948 3.136483 2.356176 22 O 2.472322 3.600550 3.415794 2.235998 2.936326 23 O 3.600429 2.488181 1.213216 2.236552 4.365515 21 22 23 21 H 0.000000 22 O 4.326058 0.000000 23 O 2.869278 4.446737 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 -1.413557 -1.199942 -0.256491 2 6 0 -1.631180 1.352288 0.230527 3 6 0 -2.555494 0.836178 -0.789231 4 6 0 -2.469748 -0.484126 -1.024484 5 1 0 -1.367112 -2.282679 -0.462987 6 1 0 -1.582299 2.442595 0.334502 7 1 0 -3.251346 1.509864 -1.295907 8 1 0 -3.117818 -1.030804 -1.713308 9 6 0 -1.729743 0.572159 1.527796 10 1 0 -0.991816 0.860401 2.301960 11 1 0 -2.719070 0.792789 1.984995 12 6 0 -1.560340 -0.926234 1.235800 13 1 0 -2.423022 -1.505851 1.621068 14 1 0 -0.655525 -1.299309 1.761675 15 6 0 1.875656 1.129534 -0.113419 16 6 0 0.655352 0.873154 -0.903351 17 6 0 0.504194 -0.651098 -0.940460 18 6 0 1.647811 -1.158560 -0.103694 19 8 0 2.411257 -0.085952 0.361945 20 1 0 0.646027 1.283781 -1.930390 21 1 0 0.544577 -1.070042 -1.958529 22 8 0 2.456780 2.144736 0.214823 23 8 0 2.004426 -2.278891 0.195601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342174 0.6578770 0.5385124 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9087282387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.016653 0.001556 0.005003 Ang= -2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7053387. 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. Inv3: Mode=1 IEnd= 10693632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1661 553. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-13 for 1640 1615. Error on total polarization charges = -0.00031 SCF Done: E(RAM1) = 0.314306690835E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=9336052. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.21D-01 Max=7.98D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.04D-02 Max=6.38D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.35D-02 Max=1.81D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.97D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.65D-04 Max=3.37D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=6.71D-05 Max=4.91D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=9.90D-06 Max=6.84D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=1.23D-06 Max=1.52D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=2.30D-07 Max=2.85D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=3.70D-08 Max=4.18D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.18D-09 Max=5.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 176.73 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.003442731 0.002582845 -0.010508146 2 6 -0.027928853 -0.005643119 0.002014128 3 6 0.036431009 0.028253556 0.014056705 4 6 0.038666240 -0.026485538 0.008704871 5 1 0.006680748 -0.000649075 -0.005259796 6 1 0.013119939 0.002001118 -0.005985252 7 1 0.000859199 0.004035031 -0.003782321 8 1 0.001008751 -0.003287090 -0.004570083 9 6 0.018293900 -0.014740531 -0.032430795 10 1 0.008659294 0.007189457 -0.001528221 11 1 -0.009275867 0.001189124 0.000265664 12 6 0.013218347 0.013305297 -0.023525957 13 1 -0.007174032 -0.002814136 0.002662903 14 1 0.006269550 -0.002132780 0.002389243 15 6 -0.045009369 -0.018171377 -0.002104482 16 6 -0.019533418 -0.061514015 0.012541544 17 6 -0.025746883 0.046911781 0.014787802 18 6 -0.037026471 0.024016939 -0.006185676 19 8 0.012597596 -0.001976007 0.005786158 20 1 -0.010331989 0.013686181 0.012614699 21 1 -0.013165297 -0.005801105 0.004517290 22 8 0.020195083 0.018279668 0.005327546 23 8 0.015749793 -0.018236224 0.010212177 ------------------------------------------------------------------- Cartesian Forces: Max 0.061514015 RMS 0.018183467 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060110769 RMS 0.009756043 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 --- -0.05411 -0.01630 0.00060 0.00200 0.00642 Eigenvalues --- 0.00706 0.00903 0.01058 0.01129 0.01354 Eigenvalues --- 0.01689 0.02021 0.02202 0.02477 0.02859 Eigenvalues --- 0.03002 0.03043 0.03245 0.03314 0.03516 Eigenvalues --- 0.03620 0.03840 0.03846 0.03883 0.04244 Eigenvalues --- 0.04400 0.04791 0.05036 0.05974 0.07401 Eigenvalues --- 0.07912 0.08183 0.10147 0.10380 0.10806 Eigenvalues --- 0.12147 0.14092 0.15483 0.16101 0.18872 Eigenvalues --- 0.23745 0.28347 0.29831 0.30109 0.32084 Eigenvalues --- 0.32690 0.32836 0.33590 0.33761 0.34933 Eigenvalues --- 0.35667 0.36284 0.36667 0.37457 0.37866 Eigenvalues --- 0.38342 0.38950 0.39637 0.44077 0.56630 Eigenvalues --- 0.69527 1.19545 1.216341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 R21 D28 1 0.66058 0.58584 0.16222 -0.12916 0.09171 A25 R5 R1 D4 D79 1 0.09134 -0.08923 -0.08722 -0.07966 -0.07654 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01909 -0.08722 -0.04166 -0.05411 2 R2 -0.00507 -0.00718 -0.00550 -0.01630 3 R3 0.02690 -0.01654 0.00284 0.00060 4 R4 -0.37546 0.58584 -0.00088 0.00200 5 R5 0.02754 -0.08923 -0.01315 0.00642 6 R6 -0.00166 0.00291 0.00646 0.00706 7 R7 0.02444 -0.02548 0.00932 0.00903 8 R8 -0.64567 0.66058 -0.00712 0.01058 9 R9 -0.00525 0.05540 -0.00050 0.01129 10 R10 -0.00326 0.00240 0.01086 0.01354 11 R11 -0.00293 0.00409 0.01279 0.01689 12 R12 0.00939 -0.00771 0.00223 0.02021 13 R13 -0.00918 0.00208 0.00722 0.02202 14 R14 0.02031 -0.00035 -0.00902 0.02477 15 R15 -0.35731 0.16222 0.01052 0.02859 16 R16 -0.00719 0.00167 -0.00210 0.03002 17 R17 -0.00761 0.00022 -0.01802 0.03043 18 R18 0.02512 -0.00398 -0.00351 0.03245 19 R19 -0.01439 0.00827 -0.00604 0.03314 20 R20 -0.00859 0.00028 -0.00667 0.03516 21 R21 0.00860 -0.12916 -0.00350 0.03620 22 R22 0.00411 -0.02153 0.01979 0.03840 23 R23 0.01004 0.00203 -0.00926 0.03846 24 R24 -0.00321 -0.00842 0.00268 0.03883 25 R25 -0.00773 0.00187 0.02245 0.04244 26 R26 -0.00774 -0.00070 -0.02995 0.04400 27 A1 -0.01161 0.02761 0.03445 0.04791 28 A2 -0.01395 0.04063 -0.03222 0.05036 29 A3 -0.03551 -0.01555 0.01098 0.05974 30 A4 -0.01054 0.02187 0.00156 0.07401 31 A5 0.04897 -0.05005 0.01617 0.07912 32 A6 0.02924 -0.03654 -0.00265 0.08183 33 A7 -0.01295 0.01503 0.00545 0.10147 34 A8 -0.01703 0.04731 -0.00179 0.10380 35 A9 0.01408 -0.02065 -0.00330 0.10806 36 A10 -0.02923 0.00427 0.00323 0.12147 37 A11 0.03154 -0.00692 -0.00200 0.14092 38 A12 0.03262 -0.06045 0.02577 0.15483 39 A13 -0.00862 0.01007 0.02000 0.16101 40 A14 0.00676 0.01595 -0.01237 0.18872 41 A15 0.00184 -0.02596 0.01730 0.23745 42 A16 -0.00752 0.01641 0.00999 0.28347 43 A17 0.00608 0.01307 -0.00814 0.29831 44 A18 0.00139 -0.02923 -0.03183 0.30109 45 A19 -0.01845 -0.02563 0.01290 0.32084 46 A20 -0.00419 -0.01071 0.00238 0.32690 47 A21 -0.00307 0.01962 -0.00138 0.32836 48 A22 0.00843 0.01445 0.02255 0.33590 49 A23 0.01867 0.00980 0.01452 0.33761 50 A24 -0.00123 -0.00877 0.02032 0.34933 51 A25 -0.01713 0.09134 -0.00638 0.35667 52 A26 -0.02062 0.00373 0.00539 0.36284 53 A27 0.00355 -0.00124 0.01141 0.36667 54 A28 0.00615 -0.00037 0.01068 0.37457 55 A29 -0.00306 -0.00855 0.01638 0.37866 56 A30 0.01857 0.00735 -0.00788 0.38342 57 A31 -0.00375 -0.00104 -0.00638 0.38950 58 A32 0.00423 -0.00990 -0.00991 0.39637 59 A33 -0.02287 0.00715 -0.04282 0.44077 60 A34 0.01880 0.00265 -0.02831 0.56630 61 A35 -0.04451 -0.00048 0.00437 0.69527 62 A36 0.06027 -0.02235 0.01508 1.19545 63 A37 0.04674 -0.04773 0.02768 1.21634 64 A38 -0.00924 0.01932 0.000001000.00000 65 A39 -0.04962 0.01918 0.000001000.00000 66 A40 0.01802 0.03362 0.000001000.00000 67 A41 -0.01188 -0.00249 0.000001000.00000 68 A42 -0.02046 -0.02921 0.000001000.00000 69 A43 0.06081 -0.06689 0.000001000.00000 70 A44 -0.00173 0.02142 0.000001000.00000 71 A45 -0.01624 0.04639 0.000001000.00000 72 A46 -0.01310 0.03307 0.000001000.00000 73 A47 0.00395 -0.01292 0.000001000.00000 74 A48 -0.01760 0.00439 0.000001000.00000 75 A49 0.01381 0.00858 0.000001000.00000 76 A50 0.00346 -0.01758 0.000001000.00000 77 A51 -0.06251 0.07455 0.000001000.00000 78 D1 -0.00051 0.02747 0.000001000.00000 79 D2 0.00429 0.00496 0.000001000.00000 80 D3 0.03431 -0.05715 0.000001000.00000 81 D4 0.03911 -0.07966 0.000001000.00000 82 D5 0.03145 -0.02808 0.000001000.00000 83 D6 0.03625 -0.05058 0.000001000.00000 84 D7 -0.05567 0.05768 0.000001000.00000 85 D8 -0.07076 0.04848 0.000001000.00000 86 D9 -0.06989 0.04636 0.000001000.00000 87 D10 -0.02128 -0.02744 0.000001000.00000 88 D11 -0.03637 -0.03665 0.000001000.00000 89 D12 -0.03550 -0.03877 0.000001000.00000 90 D13 -0.09047 0.04088 0.000001000.00000 91 D14 -0.10556 0.03168 0.000001000.00000 92 D15 -0.10469 0.02956 0.000001000.00000 93 D16 0.02288 0.00589 0.000001000.00000 94 D17 -0.00109 0.01257 0.000001000.00000 95 D18 0.01319 -0.00919 0.000001000.00000 96 D19 0.02119 0.00487 0.000001000.00000 97 D20 -0.00277 0.01156 0.000001000.00000 98 D21 0.01150 -0.01020 0.000001000.00000 99 D22 0.04524 -0.00960 0.000001000.00000 100 D23 0.02128 -0.00291 0.000001000.00000 101 D24 0.03555 -0.02467 0.000001000.00000 102 D25 0.03687 -0.00139 0.000001000.00000 103 D26 0.03286 0.01555 0.000001000.00000 104 D27 -0.04185 0.07477 0.000001000.00000 105 D28 -0.04586 0.09171 0.000001000.00000 106 D29 -0.00361 0.01332 0.000001000.00000 107 D30 -0.00762 0.03026 0.000001000.00000 108 D31 0.02186 -0.05752 0.000001000.00000 109 D32 0.01867 -0.06181 0.000001000.00000 110 D33 0.01277 -0.06733 0.000001000.00000 111 D34 -0.04873 0.02301 0.000001000.00000 112 D35 -0.05191 0.01872 0.000001000.00000 113 D36 -0.05781 0.01321 0.000001000.00000 114 D37 -0.00439 -0.02384 0.000001000.00000 115 D38 -0.00758 -0.02813 0.000001000.00000 116 D39 -0.01347 -0.03365 0.000001000.00000 117 D40 0.00314 -0.00459 0.000001000.00000 118 D41 0.01440 0.00449 0.000001000.00000 119 D42 0.07279 0.01861 0.000001000.00000 120 D43 0.00213 -0.01168 0.000001000.00000 121 D44 0.01339 -0.00260 0.000001000.00000 122 D45 0.07179 0.01152 0.000001000.00000 123 D46 0.00407 0.01433 0.000001000.00000 124 D47 0.01533 0.02340 0.000001000.00000 125 D48 0.07372 0.03752 0.000001000.00000 126 D49 0.01849 -0.00901 0.000001000.00000 127 D50 0.01351 0.01485 0.000001000.00000 128 D51 0.02268 -0.02682 0.000001000.00000 129 D52 0.01770 -0.00296 0.000001000.00000 130 D53 0.06568 -0.05241 0.000001000.00000 131 D54 0.07529 -0.03489 0.000001000.00000 132 D55 0.06321 -0.03708 0.000001000.00000 133 D56 0.02954 0.00512 0.000001000.00000 134 D57 0.04153 0.01015 0.000001000.00000 135 D58 0.03650 0.01197 0.000001000.00000 136 D59 0.04207 0.01757 0.000001000.00000 137 D60 0.05406 0.02260 0.000001000.00000 138 D61 0.04903 0.02442 0.000001000.00000 139 D62 0.02154 -0.00087 0.000001000.00000 140 D63 0.03353 0.00416 0.000001000.00000 141 D64 0.02850 0.00597 0.000001000.00000 142 D65 0.19495 0.00530 0.000001000.00000 143 D66 0.06109 -0.00792 0.000001000.00000 144 D67 0.01332 0.00733 0.000001000.00000 145 D68 0.02885 -0.06265 0.000001000.00000 146 D69 0.05493 -0.00462 0.000001000.00000 147 D70 0.00715 0.01063 0.000001000.00000 148 D71 0.02268 -0.05935 0.000001000.00000 149 D72 -0.00985 -0.01732 0.000001000.00000 150 D73 -0.00575 -0.01985 0.000001000.00000 151 D74 -0.01634 -0.01609 0.000001000.00000 152 D75 0.01574 0.00724 0.000001000.00000 153 D76 0.04191 -0.07299 0.000001000.00000 154 D77 -0.04366 -0.01964 0.000001000.00000 155 D78 -0.01158 0.00370 0.000001000.00000 156 D79 0.01459 -0.07654 0.000001000.00000 157 D80 -0.09969 0.03719 0.000001000.00000 158 D81 -0.06762 0.06053 0.000001000.00000 159 D82 -0.04144 -0.01971 0.000001000.00000 160 D83 0.19537 0.02938 0.000001000.00000 161 D84 0.22859 -0.03569 0.000001000.00000 162 D85 0.03343 -0.00846 0.000001000.00000 163 D86 0.02392 -0.01113 0.000001000.00000 164 D87 0.00581 -0.01340 0.000001000.00000 165 D88 -0.00370 -0.01607 0.000001000.00000 166 D89 -0.02192 0.07357 0.000001000.00000 167 D90 -0.03143 0.07091 0.000001000.00000 168 D91 0.00211 0.01856 0.000001000.00000 169 D92 0.00963 0.02078 0.000001000.00000 RFO step: Lambda0=2.261932282D-02 Lambda=-7.26011069D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.04007304 RMS(Int)= 0.00133401 Iteration 2 RMS(Cart)= 0.00182889 RMS(Int)= 0.00050185 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00050185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81420 -0.03636 0.00000 -0.03795 -0.03813 2.77607 R2 2.08480 0.00127 0.00000 0.00405 0.00405 2.08886 R3 2.88045 -0.01434 0.00000 -0.00886 -0.00914 2.87130 R4 3.98495 -0.06011 0.00000 -0.11311 -0.11292 3.87204 R5 2.77772 -0.03682 0.00000 -0.05444 -0.05382 2.72390 R6 2.07179 0.00266 0.00000 0.00404 0.00404 2.07583 R7 2.86667 -0.01149 0.00000 -0.02412 -0.02381 2.84286 R8 4.90728 -0.03903 0.00000 0.21189 0.21128 5.11856 R9 2.53949 0.02191 0.00000 0.02575 0.02622 2.56571 R10 2.06559 0.00324 0.00000 0.00422 0.00422 2.06981 R11 2.06433 0.00334 0.00000 0.00462 0.00462 2.06895 R12 2.09321 0.01066 0.00000 0.00696 0.00682 2.10003 R13 2.10132 0.00803 0.00000 0.00906 0.00906 2.11037 R14 2.90252 -0.00179 0.00000 -0.00311 -0.00292 2.89961 R15 8.61321 -0.01843 0.00000 0.03181 0.03198 8.64519 R16 2.09462 0.00779 0.00000 0.00671 0.00671 2.10133 R17 2.09957 0.00703 0.00000 0.00585 0.00585 2.10542 R18 2.78942 -0.01116 0.00000 -0.02114 -0.02098 2.76844 R19 2.66595 -0.00287 0.00000 0.01233 0.01247 2.67843 R20 2.29591 0.02628 0.00000 0.00925 0.00925 2.30516 R21 2.89540 -0.03557 0.00000 -0.05895 -0.05954 2.83586 R22 2.09027 0.00944 0.00000 -0.00228 -0.00242 2.08785 R23 2.84437 -0.00900 0.00000 0.00000 -0.00018 2.84419 R24 2.08180 0.00021 0.00000 0.00232 0.00232 2.08412 R25 2.63897 -0.00537 0.00000 -0.00313 -0.00319 2.63578 R26 2.29265 0.02477 0.00000 0.00723 0.00723 2.29988 A1 1.98785 0.00170 0.00000 0.00513 0.00526 1.99311 A2 1.92866 0.00732 0.00000 0.01791 0.01660 1.94527 A3 1.93117 -0.01248 0.00000 -0.01882 -0.01832 1.91284 A4 1.94285 0.00251 0.00000 0.00140 0.00165 1.94450 A5 1.72788 0.00038 0.00000 -0.01530 -0.01584 1.71204 A6 1.93733 -0.00076 0.00000 0.00583 0.00662 1.94395 A7 2.02975 0.00079 0.00000 0.01926 0.01788 2.04763 A8 1.95180 0.00809 0.00000 0.04106 0.03829 1.99009 A9 1.75787 -0.01498 0.00000 -0.06389 -0.06306 1.69480 A10 2.01887 0.00311 0.00000 0.01404 0.01277 2.03164 A11 1.75752 0.00202 0.00000 0.01214 0.01251 1.77004 A12 1.91317 -0.00346 0.00000 -0.04796 -0.04739 1.86578 A13 2.01119 0.00058 0.00000 0.00754 0.00793 2.01912 A14 2.10075 -0.00264 0.00000 0.00326 0.00305 2.10380 A15 2.17124 0.00207 0.00000 -0.01077 -0.01098 2.16026 A16 2.01222 0.00014 0.00000 0.01142 0.01107 2.02329 A17 2.10063 -0.00219 0.00000 0.00136 0.00152 2.10216 A18 2.17027 0.00206 0.00000 -0.01271 -0.01255 2.15772 A19 2.00487 0.00436 0.00000 -0.00192 -0.00229 2.00258 A20 1.88324 -0.00338 0.00000 -0.01427 -0.01425 1.86899 A21 1.90917 -0.00016 0.00000 0.01063 0.01104 1.92021 A22 1.82732 -0.00040 0.00000 0.00308 0.00326 1.83058 A23 1.88941 -0.00238 0.00000 0.00158 0.00151 1.89092 A24 1.94965 0.00210 0.00000 0.00040 0.00015 1.94979 A25 1.17513 -0.01014 0.00000 0.01248 0.01191 1.18704 A26 1.95187 0.00145 0.00000 0.00836 0.00791 1.95978 A27 1.89794 -0.00227 0.00000 -0.00001 0.00001 1.89794 A28 1.90146 0.00082 0.00000 -0.00448 -0.00421 1.89724 A29 1.93715 -0.00018 0.00000 -0.00973 -0.00973 1.92742 A30 1.90436 -0.00073 0.00000 0.00362 0.00389 1.90826 A31 1.86892 0.00090 0.00000 0.00199 0.00192 1.87084 A32 1.92254 0.00461 0.00000 -0.00146 -0.00132 1.92123 A33 2.32559 0.00789 0.00000 0.01987 0.01978 2.34537 A34 2.03455 -0.01252 0.00000 -0.01870 -0.01880 2.01575 A35 2.05129 -0.00978 0.00000 -0.01560 -0.01502 2.03627 A36 1.67826 0.00114 0.00000 -0.02909 -0.02981 1.64845 A37 1.90658 -0.00067 0.00000 -0.01408 -0.01367 1.89291 A38 1.84140 0.00235 0.00000 0.01276 0.01237 1.85377 A39 2.02570 0.00655 0.00000 0.02034 0.01955 2.04525 A40 1.92409 0.00005 0.00000 0.02201 0.02158 1.94567 A41 1.91855 0.01054 0.00000 0.04325 0.04331 1.96187 A42 2.00745 -0.01285 0.00000 -0.04626 -0.04654 1.96091 A43 1.80709 -0.00719 0.00000 -0.03340 -0.03368 1.77341 A44 1.82036 0.00256 0.00000 0.00567 0.00630 1.82666 A45 1.97914 0.00062 0.00000 0.01259 0.01269 1.99183 A46 1.93659 0.00634 0.00000 0.01908 0.01785 1.95444 A47 1.91961 0.00405 0.00000 -0.00233 -0.00268 1.91693 A48 2.30745 0.00764 0.00000 0.00976 0.00993 2.31738 A49 2.05592 -0.01171 0.00000 -0.00746 -0.00728 2.04864 A50 1.91969 -0.01355 0.00000 -0.01441 -0.01447 1.90522 A51 0.46542 -0.00365 0.00000 0.01924 0.01960 0.48501 D1 3.13604 0.00323 0.00000 -0.01399 -0.01422 3.12182 D2 0.00607 0.00269 0.00000 -0.02039 -0.02042 -0.01435 D3 0.93395 -0.00752 0.00000 -0.03465 -0.03474 0.89921 D4 -2.19603 -0.00806 0.00000 -0.04105 -0.04093 -2.23696 D5 -1.21899 -0.00298 0.00000 -0.04148 -0.04183 -1.26081 D6 1.93423 -0.00352 0.00000 -0.04788 -0.04802 1.88621 D7 -0.84148 0.00685 0.00000 0.03164 0.03176 -0.80972 D8 1.30388 0.00602 0.00000 0.02488 0.02468 1.32856 D9 -2.94798 0.00628 0.00000 0.02479 0.02466 -2.92332 D10 -3.06855 -0.00306 0.00000 0.00980 0.01014 -3.05841 D11 -0.92319 -0.00390 0.00000 0.00303 0.00306 -0.92013 D12 1.10814 -0.00363 0.00000 0.00294 0.00304 1.11118 D13 1.30788 -0.00447 0.00000 0.02424 0.02469 1.33257 D14 -2.82995 -0.00531 0.00000 0.01748 0.01761 -2.81234 D15 -0.79863 -0.00504 0.00000 0.01739 0.01760 -0.78103 D16 0.94418 0.00146 0.00000 0.01186 0.01133 0.95551 D17 2.99194 0.00392 0.00000 0.01992 0.01860 3.01053 D18 -1.17549 -0.00045 0.00000 -0.00564 -0.00550 -1.18099 D19 3.03622 -0.00137 0.00000 0.00216 0.00227 3.03849 D20 -1.19921 0.00108 0.00000 0.01022 0.00953 -1.18968 D21 0.91655 -0.00329 0.00000 -0.01534 -0.01456 0.90199 D22 -1.20373 0.00140 0.00000 -0.00190 -0.00154 -1.20528 D23 0.84402 0.00385 0.00000 0.00616 0.00572 0.84974 D24 2.95978 -0.00052 0.00000 -0.01940 -0.01837 2.94140 D25 2.99254 -0.00631 0.00000 -0.03015 -0.03071 2.96183 D26 -0.15276 -0.00555 0.00000 -0.02265 -0.02309 -0.17585 D27 -0.91819 0.00848 0.00000 0.05879 0.05954 -0.85865 D28 2.21970 0.00924 0.00000 0.06629 0.06716 2.28686 D29 1.11256 -0.00029 0.00000 -0.01422 -0.01459 1.09796 D30 -2.03274 0.00047 0.00000 -0.00673 -0.00697 -2.03972 D31 3.05125 -0.00780 0.00000 -0.04722 -0.04815 3.00310 D32 -1.20149 -0.00802 0.00000 -0.05415 -0.05495 -1.25645 D33 0.92285 -0.00763 0.00000 -0.05608 -0.05701 0.86584 D34 -0.85437 0.00579 0.00000 0.04347 0.04349 -0.81088 D35 1.17607 0.00557 0.00000 0.03654 0.03668 1.21275 D36 -2.98277 0.00595 0.00000 0.03461 0.03462 -2.94815 D37 1.11705 0.00784 0.00000 0.03475 0.03463 1.15167 D38 -3.13570 0.00762 0.00000 0.02781 0.02782 -3.10788 D39 -1.01136 0.00800 0.00000 0.02589 0.02576 -0.98559 D40 -3.03272 -0.00436 0.00000 0.00853 0.00745 -3.02527 D41 -1.09427 -0.00402 0.00000 0.00107 0.00002 -1.09426 D42 0.89485 -0.00366 0.00000 0.00879 0.00760 0.90245 D43 1.16227 -0.00100 0.00000 0.00477 0.00468 1.16695 D44 3.10072 -0.00066 0.00000 -0.00268 -0.00275 3.09797 D45 -1.19334 -0.00029 0.00000 0.00503 0.00482 -1.18852 D46 -0.97350 -0.00412 0.00000 0.00358 0.00454 -0.96896 D47 0.96495 -0.00378 0.00000 -0.00388 -0.00289 0.96206 D48 2.95407 -0.00342 0.00000 0.00384 0.00468 2.95876 D49 -0.04338 -0.00087 0.00000 -0.01651 -0.01623 -0.05961 D50 3.08607 -0.00034 0.00000 -0.00971 -0.00970 3.07636 D51 3.10209 -0.00165 0.00000 -0.02439 -0.02416 3.07793 D52 -0.05165 -0.00112 0.00000 -0.01758 -0.01763 -0.06928 D53 -0.57377 -0.00330 0.00000 -0.04945 -0.04974 -0.62350 D54 -2.63596 -0.00125 0.00000 -0.03291 -0.03317 -2.66913 D55 1.56531 -0.00232 0.00000 -0.03576 -0.03580 1.52951 D56 -0.04861 0.00023 0.00000 0.01791 0.01748 -0.03113 D57 -2.17154 0.00224 0.00000 0.01896 0.01889 -2.15265 D58 2.05620 0.00170 0.00000 0.02007 0.01993 2.07612 D59 -2.24498 -0.00351 0.00000 0.01221 0.01194 -2.23304 D60 1.91528 -0.00149 0.00000 0.01327 0.01335 1.92863 D61 -0.14017 -0.00204 0.00000 0.01438 0.01439 -0.12578 D62 2.03521 -0.00277 0.00000 0.00734 0.00703 2.04223 D63 -0.08771 -0.00076 0.00000 0.00839 0.00843 -0.07928 D64 -2.14317 -0.00130 0.00000 0.00950 0.00947 -2.13369 D65 -2.11251 0.00334 0.00000 0.02800 0.02881 -2.08370 D66 1.79721 -0.00108 0.00000 -0.02961 -0.03003 1.76718 D67 -0.04710 0.00034 0.00000 0.00442 0.00477 -0.04233 D68 -2.18286 -0.00569 0.00000 -0.04643 -0.04655 -2.22942 D69 -1.30822 -0.00001 0.00000 -0.01835 -0.01872 -1.32694 D70 3.13065 0.00140 0.00000 0.01568 0.01607 -3.13646 D71 0.99489 -0.00462 0.00000 -0.03517 -0.03524 0.95964 D72 0.03779 -0.00104 0.00000 -0.00686 -0.00713 0.03066 D73 -3.13324 -0.00150 0.00000 -0.01521 -0.01526 3.13468 D74 0.09020 0.00136 0.00000 -0.00481 -0.00516 0.08504 D75 -2.07090 0.00939 0.00000 0.02335 0.02294 -2.04796 D76 2.10344 -0.00039 0.00000 -0.01069 -0.01071 2.09273 D77 2.19894 -0.00806 0.00000 -0.02919 -0.02933 2.16961 D78 0.03785 -0.00002 0.00000 -0.00102 -0.00123 0.03662 D79 -2.07100 -0.00980 0.00000 -0.03506 -0.03488 -2.10588 D80 -1.88451 0.00157 0.00000 0.01765 0.01776 -1.86675 D81 2.23758 0.00960 0.00000 0.04581 0.04586 2.28344 D82 0.12873 -0.00017 0.00000 0.01177 0.01221 0.14094 D83 -2.11557 0.01065 0.00000 0.02166 0.02174 -2.09383 D84 2.07607 0.00288 0.00000 -0.02657 -0.02722 2.04885 D85 -2.11979 -0.00804 0.00000 -0.03377 -0.03357 -2.15336 D86 1.04454 -0.00679 0.00000 -0.03206 -0.03203 1.01251 D87 -0.01724 -0.00051 0.00000 -0.00250 -0.00250 -0.01975 D88 -3.13610 0.00074 0.00000 -0.00079 -0.00096 -3.13706 D89 2.11977 0.00527 0.00000 0.02653 0.02707 2.14684 D90 -0.99908 0.00652 0.00000 0.02824 0.02862 -0.97047 D91 -0.01175 0.00090 0.00000 0.00566 0.00578 -0.00597 D92 3.11080 0.00010 0.00000 0.00447 0.00475 3.11555 Item Value Threshold Converged? Maximum Force 0.060111 0.000450 NO RMS Force 0.009756 0.000300 NO Maximum Displacement 0.170374 0.001800 NO RMS Displacement 0.040573 0.001200 NO Predicted change in Energy=-1.720242D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144131 -1.229852 -0.026067 2 6 0 -1.444608 1.365261 0.240711 3 6 0 -2.427249 0.714829 -0.589386 4 6 0 -2.304187 -0.632672 -0.701127 5 1 0 -1.082601 -2.329615 -0.118756 6 1 0 -1.408857 2.462834 0.213847 7 1 0 -3.208667 1.298317 -1.087980 8 1 0 -3.012272 -1.262829 -1.249025 9 6 0 -1.259164 0.722645 1.588230 10 1 0 -0.411485 1.125852 2.183061 11 1 0 -2.169585 0.956374 2.191274 12 6 0 -1.058705 -0.789911 1.425766 13 1 0 -1.820126 -1.347770 2.013576 14 1 0 -0.059194 -1.074776 1.827192 15 6 0 2.034828 1.067237 -0.681074 16 6 0 0.727315 0.721618 -1.244251 17 6 0 0.565877 -0.757835 -1.051468 18 6 0 1.809135 -1.184319 -0.318196 19 8 0 2.641252 -0.083110 -0.117275 20 1 0 0.534890 1.016502 -2.291485 21 1 0 0.425461 -1.321857 -1.988741 22 8 0 2.665795 2.104535 -0.563206 23 8 0 2.201375 -2.263298 0.085720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.626037 0.000000 3 C 2.396978 1.441426 0.000000 4 C 1.469034 2.370163 1.357714 0.000000 5 H 1.105376 3.729930 3.361281 2.170494 0.000000 6 H 3.709928 1.098483 2.176655 3.349768 4.815042 7 H 3.432435 2.209481 1.095294 2.167131 4.315257 8 H 2.233084 3.403490 2.165295 1.094840 2.477735 9 C 2.536026 1.504378 2.471133 2.858341 3.501609 10 H 3.311549 2.213003 3.452348 3.872114 4.205830 11 H 3.278374 2.120725 2.802999 3.302903 4.161189 12 C 1.519429 2.489587 2.863214 2.469742 2.181011 13 H 2.151979 3.262606 3.376140 2.848735 2.460650 14 H 2.153068 3.223364 3.827560 3.409962 2.531540 15 C 3.976360 3.611783 4.476911 4.660166 4.644693 16 C 2.965556 2.708623 3.221827 3.364386 3.721903 17 C 2.048994 3.196766 3.367649 2.894075 2.461285 18 C 2.968029 4.171281 4.650512 4.167778 3.116668 19 O 3.956319 4.349733 5.152601 5.010017 4.349008 20 H 3.605182 3.232965 3.429638 3.648201 4.305058 21 H 2.514791 3.960835 3.774154 3.095788 2.605125 22 O 5.091384 4.253025 5.279306 5.675566 5.823203 23 O 3.503273 5.146227 5.545194 4.855735 3.291004 6 7 8 9 10 6 H 0.000000 7 H 2.508020 0.000000 8 H 4.311786 2.573709 0.000000 9 C 2.222520 3.360664 3.881431 0.000000 10 H 2.580713 4.307398 4.924338 1.111287 0.000000 11 H 2.599682 3.456895 4.179789 1.116762 1.766269 12 C 3.488797 3.911771 3.345831 1.534406 2.159290 13 H 4.234249 4.306910 3.474621 2.186827 2.851630 14 H 4.115721 4.903976 4.268389 2.174339 2.256882 15 C 3.821981 5.264334 5.587933 4.014831 3.767115 16 C 3.117870 3.981075 4.233505 3.459631 3.634108 17 C 3.984131 4.298404 3.619005 3.534204 3.868551 18 C 4.892880 5.651053 4.911067 4.084781 4.065013 19 O 4.795294 6.088691 5.885144 4.332577 4.009032 20 H 3.485214 3.942342 4.343320 4.284526 4.574838 21 H 4.747631 4.569854 3.516912 4.451142 4.908736 22 O 4.163530 5.952703 6.637012 4.684399 4.239039 23 O 5.948657 6.582646 5.473993 4.811312 4.765733 11 12 13 14 15 11 H 0.000000 12 C 2.206709 0.000000 13 H 2.337258 1.111975 0.000000 14 H 2.951588 1.114141 1.791687 0.000000 15 C 5.093109 4.178244 5.287161 3.906987 0.000000 16 C 4.499997 3.550152 4.624420 3.644090 1.464995 17 C 4.575657 2.962597 3.928807 2.962743 2.371898 18 C 5.168193 3.379567 4.316876 2.846989 2.291751 19 O 5.436366 4.070654 5.103311 3.472285 1.417362 20 H 5.235735 4.429517 5.446965 4.657239 2.201320 21 H 5.421911 3.760927 4.589322 3.854515 3.163515 22 O 5.682106 5.119153 6.219461 4.821575 1.219836 23 O 5.822794 3.820303 4.552723 3.091194 3.421722 16 17 18 19 20 16 C 0.000000 17 C 1.500670 0.000000 18 C 2.379183 1.505081 0.000000 19 O 2.362375 2.373847 1.394794 0.000000 20 H 1.104844 2.164919 3.218879 3.220728 0.000000 21 H 2.195717 1.102868 2.173521 3.153825 2.360413 22 O 2.476688 3.583465 3.407412 2.232766 2.951528 23 O 3.584885 2.496892 1.217044 2.233366 4.380110 21 22 23 21 H 0.000000 22 O 4.334906 0.000000 23 O 2.888525 4.440130 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 -1.359540 -1.181859 -0.280959 2 6 0 -1.706998 1.360093 0.279239 3 6 0 -2.545863 0.842173 -0.772318 4 6 0 -2.402180 -0.480690 -1.042091 5 1 0 -1.280470 -2.260641 -0.508627 6 1 0 -1.671322 2.450808 0.404669 7 1 0 -3.241979 1.499889 -1.303827 8 1 0 -3.013938 -1.020559 -1.772137 9 6 0 -1.731763 0.541981 1.541472 10 1 0 -0.988650 0.848301 2.308876 11 1 0 -2.725911 0.709770 2.021758 12 6 0 -1.503143 -0.939108 1.212063 13 1 0 -2.344979 -1.556424 1.595108 14 1 0 -0.577491 -1.291813 1.722042 15 6 0 1.874647 1.126088 -0.123308 16 6 0 0.672192 0.880644 -0.923352 17 6 0 0.487820 -0.608283 -0.956715 18 6 0 1.602970 -1.149412 -0.102966 19 8 0 2.389718 -0.099007 0.369398 20 1 0 0.644437 1.314577 -1.939036 21 1 0 0.497282 -1.041026 -1.971093 22 8 0 2.475885 2.127614 0.228057 23 8 0 1.931168 -2.278938 0.209530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357554 0.6674724 0.5474169 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.2796089756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005172 0.000726 -0.000055 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6987171. 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. Inv3: Mode=1 IEnd= 10501923. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 4.98D-15 for 1819 1571. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 9.25D-13 for 1349 1337. Error on total polarization charges = -0.00039 SCF Done: E(RAM1) = 0.143428645451E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=9200632. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.29D-01 Max=8.48D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.35D-02 Max=7.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.40D-02 Max=1.70D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.00D-03 Max=3.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.52D-04 Max=3.81D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=6.40D-05 Max=4.94D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.08D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.85D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=3.37D-07 Max=3.62D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=5.10D-08 Max=7.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=8.08D-09 Max=9.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 186.23 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.007115621 -0.000681798 -0.010205018 2 6 -0.030055676 -0.000343379 0.006580562 3 6 0.027208344 0.019851935 0.010738737 4 6 0.028645277 -0.018327843 0.006451175 5 1 0.005050676 -0.000680999 -0.003680721 6 1 0.012361471 0.001573396 -0.005106605 7 1 0.001646677 0.002925289 -0.004511485 8 1 0.001679445 -0.001857855 -0.005148078 9 6 0.017941941 -0.012885836 -0.026068929 10 1 0.006427107 0.006463101 -0.002015622 11 1 -0.006963014 0.000121922 0.000468885 12 6 0.011646548 0.011891728 -0.017686611 13 1 -0.005186396 -0.002412455 0.001872461 14 1 0.004623910 -0.001236412 0.001900806 15 6 -0.034995610 -0.008994106 0.000628246 16 6 -0.010634597 -0.051286457 0.003890656 17 6 -0.022965918 0.033191923 0.011582194 18 6 -0.027265349 0.016350625 -0.003195310 19 8 0.009148740 -0.001688628 0.004926324 20 1 -0.009889769 0.014297134 0.012661178 21 1 -0.011574992 -0.005703916 0.004513692 22 8 0.015157325 0.011948391 0.003573651 23 8 0.010878239 -0.012515761 0.007829812 ------------------------------------------------------------------- Cartesian Forces: Max 0.051286457 RMS 0.014305997 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051220281 RMS 0.007661313 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 --- -0.06178 -0.01830 0.00068 0.00181 0.00654 Eigenvalues --- 0.00702 0.00907 0.01011 0.01127 0.01354 Eigenvalues --- 0.01629 0.01876 0.02269 0.02553 0.02859 Eigenvalues --- 0.02978 0.03081 0.03240 0.03291 0.03477 Eigenvalues --- 0.03645 0.03843 0.03963 0.04068 0.04315 Eigenvalues --- 0.04421 0.04840 0.05086 0.06016 0.07497 Eigenvalues --- 0.07976 0.08316 0.10243 0.10561 0.10937 Eigenvalues --- 0.12064 0.14121 0.15730 0.16477 0.20478 Eigenvalues --- 0.24816 0.29150 0.30122 0.30891 0.32335 Eigenvalues --- 0.33219 0.33268 0.34135 0.34511 0.35216 Eigenvalues --- 0.35610 0.36222 0.36370 0.37372 0.37834 Eigenvalues --- 0.38227 0.40366 0.40950 0.45713 0.57819 Eigenvalues --- 0.66981 1.16849 1.197911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 R15 R1 1 0.68618 0.54009 -0.13766 0.12726 -0.10978 D79 R5 D89 D4 D90 1 -0.09380 -0.09031 0.09013 -0.08969 0.08733 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02747 -0.10978 -0.03298 -0.06178 2 R2 -0.00571 -0.01108 0.00055 -0.01830 3 R3 0.02953 -0.02290 0.00214 0.00068 4 R4 -0.33705 0.68618 -0.00092 0.00181 5 R5 0.03941 -0.09031 -0.01185 0.00654 6 R6 -0.00252 0.00136 0.00934 0.00702 7 R7 0.02854 -0.00990 0.00844 0.00907 8 R8 -0.67116 0.54009 0.00395 0.01011 9 R9 -0.01250 0.07218 0.00087 0.01127 10 R10 -0.00408 0.00029 0.00881 0.01354 11 R11 -0.00387 0.00289 0.01391 0.01629 12 R12 0.00922 -0.00753 -0.00200 0.01876 13 R13 -0.01083 -0.00127 0.00330 0.02269 14 R14 0.02002 -0.00154 -0.00876 0.02553 15 R15 -0.33642 0.12726 0.00942 0.02859 16 R16 -0.00837 0.00188 0.00847 0.02978 17 R17 -0.00857 0.00017 -0.00717 0.03081 18 R18 0.02910 0.01682 -0.00395 0.03240 19 R19 -0.01695 -0.00134 -0.00486 0.03291 20 R20 -0.01028 -0.00526 -0.00907 0.03477 21 R21 0.02551 -0.13766 -0.00973 0.03645 22 R22 0.00578 -0.01617 0.00006 0.03843 23 R23 0.00965 -0.00185 0.00349 0.03963 24 R24 -0.00352 -0.01246 0.00845 0.04068 25 R25 -0.00707 0.00825 0.01175 0.04315 26 R26 -0.00900 -0.00360 0.03432 0.04421 27 A1 -0.01325 0.03340 0.03143 0.04840 28 A2 -0.01429 0.05472 -0.02496 0.05086 29 A3 -0.03248 -0.03278 -0.00808 0.06016 30 A4 -0.01204 0.02783 0.00129 0.07497 31 A5 0.05128 -0.04813 0.01341 0.07976 32 A6 0.02895 -0.05302 -0.00110 0.08316 33 A7 -0.01431 0.00722 -0.00573 0.10243 34 A8 -0.02089 0.03578 -0.00071 0.10561 35 A9 0.02584 -0.00586 -0.00232 0.10937 36 A10 -0.02886 -0.00545 0.00270 0.12064 37 A11 0.02529 -0.00999 -0.00134 0.14121 38 A12 0.04515 -0.03917 0.01458 0.15730 39 A13 -0.01091 0.00853 0.01636 0.16477 40 A14 0.00593 0.02056 -0.01247 0.20478 41 A15 0.00500 -0.02915 0.01205 0.24816 42 A16 -0.01083 0.01163 0.00071 0.29150 43 A17 0.00578 0.01810 0.00153 0.30122 44 A18 0.00502 -0.02960 -0.01889 0.30891 45 A19 -0.01566 -0.02488 0.00467 0.32335 46 A20 -0.00101 -0.00277 0.00682 0.33219 47 A21 -0.00758 0.01829 0.01324 0.33268 48 A22 0.00659 0.01357 0.00427 0.34135 49 A23 0.01803 0.00962 -0.02261 0.34511 50 A24 -0.00007 -0.01544 0.00983 0.35216 51 A25 -0.02056 0.08128 -0.00469 0.35610 52 A26 -0.02198 -0.00059 0.00368 0.36222 53 A27 0.00349 -0.00801 0.00604 0.36370 54 A28 0.00688 0.00777 0.01100 0.37372 55 A29 -0.00014 -0.00344 0.01103 0.37834 56 A30 0.01655 0.00594 -0.00834 0.38227 57 A31 -0.00398 -0.00160 0.00113 0.40366 58 A32 0.00535 -0.01182 -0.00335 0.40950 59 A33 -0.02671 0.00094 -0.03375 0.45713 60 A34 0.02163 0.01115 -0.01969 0.57819 61 A35 -0.04184 -0.01093 -0.00232 0.66981 62 A36 0.06559 -0.00150 0.01238 1.16849 63 A37 0.05102 -0.05053 0.01792 1.19791 64 A38 -0.01310 0.01403 0.000001000.00000 65 A39 -0.05195 0.02456 0.000001000.00000 66 A40 0.01431 0.02515 0.000001000.00000 67 A41 -0.02189 -0.02252 0.000001000.00000 68 A42 -0.01021 -0.03002 0.000001000.00000 69 A43 0.06955 -0.07535 0.000001000.00000 70 A44 -0.00339 0.02897 0.000001000.00000 71 A45 -0.02116 0.05879 0.000001000.00000 72 A46 -0.01428 0.03848 0.000001000.00000 73 A47 0.00491 -0.01672 0.000001000.00000 74 A48 -0.01913 0.00888 0.000001000.00000 75 A49 0.01438 0.00790 0.000001000.00000 76 A50 0.00673 -0.01430 0.000001000.00000 77 A51 -0.06649 0.07179 0.000001000.00000 78 D1 0.00290 0.04719 0.000001000.00000 79 D2 0.00844 0.02400 0.000001000.00000 80 D3 0.04296 -0.06651 0.000001000.00000 81 D4 0.04850 -0.08969 0.000001000.00000 82 D5 0.03894 -0.01329 0.000001000.00000 83 D6 0.04448 -0.03647 0.000001000.00000 84 D7 -0.06379 0.06790 0.000001000.00000 85 D8 -0.07611 0.05752 0.000001000.00000 86 D9 -0.07518 0.05550 0.000001000.00000 87 D10 -0.02429 -0.04493 0.000001000.00000 88 D11 -0.03661 -0.05532 0.000001000.00000 89 D12 -0.03568 -0.05734 0.000001000.00000 90 D13 -0.09522 0.02671 0.000001000.00000 91 D14 -0.10754 0.01632 0.000001000.00000 92 D15 -0.10661 0.01430 0.000001000.00000 93 D16 0.02123 0.00288 0.000001000.00000 94 D17 -0.00499 0.00409 0.000001000.00000 95 D18 0.01450 -0.00929 0.000001000.00000 96 D19 0.01961 0.00493 0.000001000.00000 97 D20 -0.00661 0.00614 0.000001000.00000 98 D21 0.01288 -0.00724 0.000001000.00000 99 D22 0.04253 -0.00711 0.000001000.00000 100 D23 0.01631 -0.00590 0.000001000.00000 101 D24 0.03581 -0.01928 0.000001000.00000 102 D25 0.04178 0.01759 0.000001000.00000 103 D26 0.03654 0.03572 0.000001000.00000 104 D27 -0.05699 0.06695 0.000001000.00000 105 D28 -0.06223 0.08509 0.000001000.00000 106 D29 0.00160 0.03050 0.000001000.00000 107 D30 -0.00364 0.04864 0.000001000.00000 108 D31 0.03419 -0.04929 0.000001000.00000 109 D32 0.03281 -0.04840 0.000001000.00000 110 D33 0.02767 -0.05816 0.000001000.00000 111 D34 -0.05776 0.00455 0.000001000.00000 112 D35 -0.05914 0.00544 0.000001000.00000 113 D36 -0.06428 -0.00432 0.000001000.00000 114 D37 -0.01195 -0.03668 0.000001000.00000 115 D38 -0.01333 -0.03579 0.000001000.00000 116 D39 -0.01847 -0.04555 0.000001000.00000 117 D40 0.00100 -0.01492 0.000001000.00000 118 D41 0.01165 -0.00259 0.000001000.00000 119 D42 0.06554 0.01201 0.000001000.00000 120 D43 0.00165 -0.01814 0.000001000.00000 121 D44 0.01230 -0.00581 0.000001000.00000 122 D45 0.06620 0.00879 0.000001000.00000 123 D46 0.00246 0.00980 0.000001000.00000 124 D47 0.01311 0.02213 0.000001000.00000 125 D48 0.06700 0.03673 0.000001000.00000 126 D49 0.02162 0.00573 0.000001000.00000 127 D50 0.01588 0.02990 0.000001000.00000 128 D51 0.02705 -0.01293 0.000001000.00000 129 D52 0.02131 0.01125 0.000001000.00000 130 D53 0.07625 -0.02863 0.000001000.00000 131 D54 0.08157 -0.02080 0.000001000.00000 132 D55 0.06928 -0.01478 0.000001000.00000 133 D56 0.02582 -0.01270 0.000001000.00000 134 D57 0.03660 0.00042 0.000001000.00000 135 D58 0.03153 0.00081 0.000001000.00000 136 D59 0.03820 -0.00037 0.000001000.00000 137 D60 0.04898 0.01275 0.000001000.00000 138 D61 0.04390 0.01313 0.000001000.00000 139 D62 0.01955 -0.01398 0.000001000.00000 140 D63 0.03033 -0.00087 0.000001000.00000 141 D64 0.02526 -0.00048 0.000001000.00000 142 D65 0.17192 -0.00225 0.000001000.00000 143 D66 0.06399 0.00928 0.000001000.00000 144 D67 0.01089 0.00744 0.000001000.00000 145 D68 0.04014 -0.05554 0.000001000.00000 146 D69 0.05523 0.00171 0.000001000.00000 147 D70 0.00213 -0.00013 0.000001000.00000 148 D71 0.03138 -0.06310 0.000001000.00000 149 D72 -0.00676 -0.02389 0.000001000.00000 150 D73 -0.00119 -0.01806 0.000001000.00000 151 D74 -0.01423 -0.01211 0.000001000.00000 152 D75 0.01291 0.01851 0.000001000.00000 153 D76 0.04580 -0.08507 0.000001000.00000 154 D77 -0.03761 -0.02084 0.000001000.00000 155 D78 -0.01047 0.00978 0.000001000.00000 156 D79 0.02241 -0.09380 0.000001000.00000 157 D80 -0.10373 0.03816 0.000001000.00000 158 D81 -0.07659 0.06878 0.000001000.00000 159 D82 -0.04370 -0.03480 0.000001000.00000 160 D83 0.17521 0.04128 0.000001000.00000 161 D84 0.22229 -0.01927 0.000001000.00000 162 D85 0.04104 0.00165 0.000001000.00000 163 D86 0.03217 -0.00115 0.000001000.00000 164 D87 0.00628 -0.02408 0.000001000.00000 165 D88 -0.00258 -0.02688 0.000001000.00000 166 D89 -0.03040 0.09013 0.000001000.00000 167 D90 -0.03926 0.08733 0.000001000.00000 168 D91 0.00007 0.02898 0.000001000.00000 169 D92 0.00690 0.03138 0.000001000.00000 RFO step: Lambda0=1.430015665D-02 Lambda=-5.66239564D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.04009565 RMS(Int)= 0.00195337 Iteration 2 RMS(Cart)= 0.00280521 RMS(Int)= 0.00053658 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00053658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77607 -0.02568 0.00000 -0.03437 -0.03449 2.74158 R2 2.08886 0.00127 0.00000 0.00417 0.00417 2.09302 R3 2.87130 -0.01007 0.00000 -0.00823 -0.00849 2.86282 R4 3.87204 -0.05122 0.00000 -0.09313 -0.09296 3.77907 R5 2.72390 -0.02574 0.00000 -0.04724 -0.04663 2.67727 R6 2.07583 0.00210 0.00000 0.00379 0.00379 2.07962 R7 2.84286 -0.00786 0.00000 -0.01890 -0.01862 2.82424 R8 5.11856 -0.02844 0.00000 0.22337 0.22266 5.34122 R9 2.56571 0.01690 0.00000 0.02782 0.02834 2.59405 R10 2.06981 0.00244 0.00000 0.00360 0.00360 2.07341 R11 2.06895 0.00256 0.00000 0.00441 0.00441 2.07335 R12 2.10003 0.00786 0.00000 0.00572 0.00558 2.10561 R13 2.11037 0.00595 0.00000 0.00789 0.00789 2.11827 R14 2.89961 -0.00129 0.00000 -0.00426 -0.00400 2.89560 R15 8.64519 -0.01493 0.00000 0.02777 0.02802 8.67321 R16 2.10133 0.00575 0.00000 0.00621 0.00621 2.10754 R17 2.10542 0.00515 0.00000 0.00496 0.00496 2.11038 R18 2.76844 -0.00811 0.00000 -0.01909 -0.01889 2.74955 R19 2.67843 -0.00122 0.00000 0.01224 0.01230 2.69072 R20 2.30516 0.01834 0.00000 0.00754 0.00754 2.31270 R21 2.83586 -0.02479 0.00000 -0.04775 -0.04832 2.78753 R22 2.08785 0.00671 0.00000 -0.00450 -0.00471 2.08315 R23 2.84419 -0.00618 0.00000 0.00114 0.00098 2.84517 R24 2.08412 0.00056 0.00000 0.00233 0.00233 2.08645 R25 2.63578 -0.00337 0.00000 -0.00250 -0.00267 2.63311 R26 2.29988 0.01720 0.00000 0.00562 0.00562 2.30550 A1 1.99311 0.00164 0.00000 0.00803 0.00808 2.00119 A2 1.94527 0.00591 0.00000 0.02008 0.01860 1.96387 A3 1.91284 -0.01045 0.00000 -0.02313 -0.02250 1.89035 A4 1.94450 0.00197 0.00000 0.00204 0.00228 1.94678 A5 1.71204 -0.00006 0.00000 -0.01686 -0.01745 1.69460 A6 1.94395 -0.00032 0.00000 0.00449 0.00533 1.94928 A7 2.04763 0.00078 0.00000 0.01734 0.01622 2.06385 A8 1.99009 0.00654 0.00000 0.03891 0.03567 2.02576 A9 1.69480 -0.01326 0.00000 -0.06786 -0.06677 1.62804 A10 2.03164 0.00238 0.00000 0.00902 0.00794 2.03958 A11 1.77004 0.00203 0.00000 0.01910 0.01920 1.78924 A12 1.86578 -0.00366 0.00000 -0.04999 -0.04928 1.81650 A13 2.01912 0.00083 0.00000 0.00983 0.01007 2.02919 A14 2.10380 -0.00171 0.00000 0.00464 0.00450 2.10830 A15 2.16026 0.00088 0.00000 -0.01451 -0.01464 2.14562 A16 2.02329 0.00026 0.00000 0.01214 0.01170 2.03499 A17 2.10216 -0.00134 0.00000 0.00228 0.00248 2.10464 A18 2.15772 0.00108 0.00000 -0.01437 -0.01417 2.14355 A19 2.00258 0.00319 0.00000 -0.00414 -0.00460 1.99798 A20 1.86899 -0.00281 0.00000 -0.01365 -0.01355 1.85544 A21 1.92021 0.00041 0.00000 0.01386 0.01419 1.93440 A22 1.83058 -0.00025 0.00000 0.00357 0.00373 1.83432 A23 1.89092 -0.00174 0.00000 0.00268 0.00276 1.89368 A24 1.94979 0.00124 0.00000 -0.00332 -0.00363 1.94616 A25 1.18704 -0.00791 0.00000 0.01321 0.01262 1.19966 A26 1.95978 0.00149 0.00000 0.00962 0.00905 1.96882 A27 1.89794 -0.00182 0.00000 -0.00188 -0.00185 1.89609 A28 1.89724 0.00056 0.00000 -0.00341 -0.00312 1.89413 A29 1.92742 -0.00053 0.00000 -0.01034 -0.01034 1.91707 A30 1.90826 -0.00042 0.00000 0.00447 0.00481 1.91307 A31 1.87084 0.00071 0.00000 0.00123 0.00115 1.87199 A32 1.92123 0.00306 0.00000 -0.00249 -0.00225 1.91898 A33 2.34537 0.00639 0.00000 0.01857 0.01845 2.36382 A34 2.01575 -0.00947 0.00000 -0.01637 -0.01651 1.99924 A35 2.03627 -0.00809 0.00000 -0.01990 -0.01936 2.01691 A36 1.64845 0.00015 0.00000 -0.02825 -0.02894 1.61951 A37 1.89291 -0.00111 0.00000 -0.01945 -0.01888 1.87403 A38 1.85377 0.00181 0.00000 0.01198 0.01149 1.86525 A39 2.04525 0.00555 0.00000 0.02401 0.02292 2.06817 A40 1.94567 0.00097 0.00000 0.02555 0.02492 1.97059 A41 1.96187 0.00906 0.00000 0.03916 0.03900 2.00086 A42 1.96091 -0.01102 0.00000 -0.04618 -0.04631 1.91459 A43 1.77341 -0.00654 0.00000 -0.03411 -0.03422 1.73919 A44 1.82666 0.00202 0.00000 0.00440 0.00503 1.83169 A45 1.99183 0.00118 0.00000 0.01601 0.01605 2.00788 A46 1.95444 0.00500 0.00000 0.01986 0.01856 1.97300 A47 1.91693 0.00254 0.00000 -0.00287 -0.00316 1.91378 A48 2.31738 0.00603 0.00000 0.00882 0.00896 2.32634 A49 2.04864 -0.00858 0.00000 -0.00593 -0.00578 2.04286 A50 1.90522 -0.00941 0.00000 -0.01071 -0.01083 1.89439 A51 0.48501 -0.00221 0.00000 0.02545 0.02579 0.51080 D1 3.12182 0.00201 0.00000 -0.01535 -0.01554 3.10627 D2 -0.01435 0.00136 0.00000 -0.02446 -0.02443 -0.03878 D3 0.89921 -0.00719 0.00000 -0.04225 -0.04239 0.85681 D4 -2.23696 -0.00784 0.00000 -0.05136 -0.05129 -2.28824 D5 -1.26081 -0.00343 0.00000 -0.04542 -0.04581 -1.30662 D6 1.88621 -0.00408 0.00000 -0.05453 -0.05470 1.83151 D7 -0.80972 0.00654 0.00000 0.03952 0.03971 -0.77001 D8 1.32856 0.00558 0.00000 0.03148 0.03127 1.35982 D9 -2.92332 0.00573 0.00000 0.03005 0.02993 -2.89339 D10 -3.05841 -0.00213 0.00000 0.01053 0.01095 -3.04745 D11 -0.92013 -0.00310 0.00000 0.00248 0.00251 -0.91762 D12 1.11118 -0.00295 0.00000 0.00106 0.00118 1.11236 D13 1.33257 -0.00296 0.00000 0.02727 0.02783 1.36040 D14 -2.81234 -0.00392 0.00000 0.01923 0.01939 -2.79294 D15 -0.78103 -0.00377 0.00000 0.01780 0.01806 -0.76297 D16 0.95551 0.00122 0.00000 0.01182 0.01122 0.96673 D17 3.01053 0.00246 0.00000 0.01262 0.01136 3.02189 D18 -1.18099 -0.00072 0.00000 -0.00596 -0.00588 -1.18687 D19 3.03849 -0.00077 0.00000 0.00420 0.00431 3.04280 D20 -1.18968 0.00047 0.00000 0.00500 0.00445 -1.18523 D21 0.90199 -0.00271 0.00000 -0.01358 -0.01279 0.88920 D22 -1.20528 0.00132 0.00000 -0.00050 -0.00014 -1.20542 D23 0.84974 0.00256 0.00000 0.00030 0.00000 0.84974 D24 2.94140 -0.00062 0.00000 -0.01828 -0.01724 2.92417 D25 2.96183 -0.00544 0.00000 -0.02252 -0.02304 2.93879 D26 -0.17585 -0.00461 0.00000 -0.01331 -0.01371 -0.18956 D27 -0.85865 0.00879 0.00000 0.07026 0.07105 -0.78760 D28 2.28686 0.00962 0.00000 0.07947 0.08037 2.36723 D29 1.09796 -0.00037 0.00000 -0.01049 -0.01086 1.08711 D30 -2.03972 0.00046 0.00000 -0.00128 -0.00153 -2.04124 D31 3.00310 -0.00761 0.00000 -0.05463 -0.05554 2.94757 D32 -1.25645 -0.00797 0.00000 -0.06159 -0.06234 -1.31879 D33 0.86584 -0.00796 0.00000 -0.06594 -0.06693 0.79890 D34 -0.81088 0.00581 0.00000 0.04049 0.04037 -0.77051 D35 1.21275 0.00545 0.00000 0.03353 0.03357 1.24632 D36 -2.94815 0.00547 0.00000 0.02918 0.02897 -2.91918 D37 1.15167 0.00717 0.00000 0.03582 0.03563 1.18731 D38 -3.10788 0.00681 0.00000 0.02885 0.02883 -3.07905 D39 -0.98559 0.00683 0.00000 0.02451 0.02424 -0.96136 D40 -3.02527 -0.00355 0.00000 0.00505 0.00389 -3.02138 D41 -1.09426 -0.00358 0.00000 -0.00256 -0.00366 -1.09792 D42 0.90245 -0.00275 0.00000 0.00909 0.00783 0.91027 D43 1.16695 -0.00087 0.00000 0.00248 0.00235 1.16930 D44 3.09797 -0.00090 0.00000 -0.00513 -0.00520 3.09277 D45 -1.18852 -0.00006 0.00000 0.00652 0.00629 -1.18223 D46 -0.96896 -0.00297 0.00000 0.00454 0.00557 -0.96339 D47 0.96206 -0.00301 0.00000 -0.00307 -0.00198 0.96008 D48 2.95876 -0.00217 0.00000 0.00858 0.00951 2.96826 D49 -0.05961 -0.00105 0.00000 -0.01679 -0.01649 -0.07610 D50 3.07636 -0.00039 0.00000 -0.00730 -0.00732 3.06904 D51 3.07793 -0.00192 0.00000 -0.02628 -0.02599 3.05194 D52 -0.06928 -0.00125 0.00000 -0.01678 -0.01682 -0.08611 D53 -0.62350 -0.00348 0.00000 -0.05124 -0.05145 -0.67496 D54 -2.66913 -0.00159 0.00000 -0.03464 -0.03488 -2.70401 D55 1.52951 -0.00205 0.00000 -0.03399 -0.03400 1.49551 D56 -0.03113 0.00035 0.00000 0.01619 0.01572 -0.01541 D57 -2.15265 0.00203 0.00000 0.01931 0.01926 -2.13339 D58 2.07612 0.00174 0.00000 0.02122 0.02109 2.09722 D59 -2.23304 -0.00275 0.00000 0.01017 0.00986 -2.22319 D60 1.92863 -0.00107 0.00000 0.01329 0.01339 1.94202 D61 -0.12578 -0.00136 0.00000 0.01520 0.01522 -0.11056 D62 2.04223 -0.00211 0.00000 0.00610 0.00571 2.04795 D63 -0.07928 -0.00043 0.00000 0.00922 0.00925 -0.07003 D64 -2.13369 -0.00072 0.00000 0.01113 0.01108 -2.12261 D65 -2.08370 0.00375 0.00000 0.03395 0.03471 -2.04899 D66 1.76718 -0.00145 0.00000 -0.02759 -0.02800 1.73918 D67 -0.04233 0.00072 0.00000 0.00754 0.00788 -0.03446 D68 -2.22942 -0.00608 0.00000 -0.05387 -0.05412 -2.28354 D69 -1.32694 -0.00047 0.00000 -0.01889 -0.01923 -1.34617 D70 -3.13646 0.00170 0.00000 0.01624 0.01665 -3.11981 D71 0.95964 -0.00510 0.00000 -0.04517 -0.04535 0.91429 D72 0.03066 -0.00121 0.00000 -0.00931 -0.00957 0.02110 D73 3.13468 -0.00158 0.00000 -0.01522 -0.01536 3.11932 D74 0.08504 0.00090 0.00000 -0.00565 -0.00605 0.07899 D75 -2.04796 0.00790 0.00000 0.02565 0.02528 -2.02268 D76 2.09273 -0.00047 0.00000 -0.01183 -0.01188 2.08085 D77 2.16961 -0.00726 0.00000 -0.03462 -0.03485 2.13476 D78 0.03662 -0.00026 0.00000 -0.00332 -0.00353 0.03309 D79 -2.10588 -0.00863 0.00000 -0.04080 -0.04069 -2.14656 D80 -1.86675 0.00183 0.00000 0.02245 0.02253 -1.84422 D81 2.28344 0.00883 0.00000 0.05375 0.05386 2.33730 D82 0.14094 0.00046 0.00000 0.01627 0.01670 0.15765 D83 -2.09383 0.00953 0.00000 0.03215 0.03236 -2.06146 D84 2.04885 0.00178 0.00000 -0.02550 -0.02639 2.02246 D85 -2.15336 -0.00653 0.00000 -0.02616 -0.02602 -2.17938 D86 1.01251 -0.00580 0.00000 -0.02729 -0.02729 0.98522 D87 -0.01975 -0.00041 0.00000 -0.00173 -0.00175 -0.02150 D88 -3.13706 0.00031 0.00000 -0.00286 -0.00303 -3.14009 D89 2.14684 0.00534 0.00000 0.03259 0.03312 2.17997 D90 -0.97047 0.00606 0.00000 0.03146 0.03185 -0.93862 D91 -0.00597 0.00094 0.00000 0.00662 0.00676 0.00079 D92 3.11555 0.00054 0.00000 0.00778 0.00803 3.12358 Item Value Threshold Converged? Maximum Force 0.051220 0.000450 NO RMS Force 0.007661 0.000300 NO Maximum Displacement 0.162013 0.001800 NO RMS Displacement 0.040713 0.001200 NO Predicted change in Energy=-1.497884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113937 -1.212291 -0.035548 2 6 0 -1.514803 1.388627 0.285062 3 6 0 -2.419627 0.728846 -0.582789 4 6 0 -2.253000 -0.627057 -0.717318 5 1 0 -1.030017 -2.312070 -0.136438 6 1 0 -1.488103 2.488704 0.271226 7 1 0 -3.195171 1.290599 -1.118336 8 1 0 -2.932562 -1.253940 -1.308078 9 6 0 -1.262146 0.723548 1.599379 10 1 0 -0.410423 1.150910 2.176844 11 1 0 -2.168651 0.917313 2.229622 12 6 0 -1.018287 -0.777628 1.412538 13 1 0 -1.760258 -1.358742 2.008858 14 1 0 -0.003763 -1.043195 1.796445 15 6 0 2.029631 1.042315 -0.700645 16 6 0 0.738043 0.701551 -1.277444 17 6 0 0.539277 -0.743604 -1.058494 18 6 0 1.754870 -1.190918 -0.290986 19 8 0 2.612254 -0.109393 -0.099379 20 1 0 0.526659 1.011544 -2.313978 21 1 0 0.364332 -1.335309 -1.974094 22 8 0 2.685138 2.068119 -0.574988 23 8 0 2.115641 -2.269770 0.149882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.651087 0.000000 3 C 2.402564 1.416751 0.000000 4 C 1.450784 2.369110 1.372711 0.000000 5 H 1.107581 3.756041 3.373043 2.161569 0.000000 6 H 3.732489 1.100488 2.166606 3.357120 4.839780 7 H 3.430514 2.191523 1.097199 2.173916 4.316393 8 H 2.220015 3.395776 2.172691 1.097171 2.472258 9 C 2.538194 1.494522 2.470152 2.858848 3.504558 10 H 3.312753 2.203407 3.439566 3.864250 4.210393 11 H 3.283083 2.104987 2.829870 3.328160 4.162169 12 C 1.514937 2.492066 2.866103 2.466469 2.180362 13 H 2.149134 3.252654 3.392555 2.865343 2.458533 14 H 2.148785 3.237481 3.825871 3.398712 2.529680 15 C 3.925255 3.695208 4.461844 4.596522 4.575115 16 C 2.938524 2.826449 3.233291 3.320434 3.675573 17 C 1.999800 3.251276 3.339089 2.815456 2.402697 18 C 2.880235 4.204360 4.604028 4.069732 3.006070 19 O 3.886510 4.407319 5.124077 4.931584 4.256677 20 H 3.581654 3.326375 3.428926 3.600117 4.267474 21 H 2.440977 4.006839 3.734554 2.988567 2.505044 22 O 5.048272 4.340610 5.277531 5.627560 5.760274 23 O 3.403354 5.155800 5.486089 4.747164 3.158945 6 7 8 9 10 6 H 0.000000 7 H 2.506077 0.000000 8 H 4.311386 2.565082 0.000000 9 C 2.220546 3.382915 3.892821 0.000000 10 H 2.565632 4.316543 4.928404 1.114242 0.000000 11 H 2.601487 3.521635 4.220572 1.120938 1.774463 12 C 3.491740 3.927049 3.360517 1.532288 2.161695 13 H 4.230399 4.342503 3.519566 2.179844 2.854580 14 H 4.123575 4.911989 4.273212 2.178014 2.263664 15 C 3.925688 5.247349 5.501375 4.028340 3.774335 16 C 3.247772 3.980260 4.159113 3.503905 3.667833 17 C 4.040574 4.252959 3.518010 3.530148 3.867625 18 C 4.936859 5.598691 4.796922 4.042406 4.032721 19 O 4.868304 6.060070 5.789294 4.311676 3.988250 20 H 3.595073 3.919114 4.255639 4.312440 4.589666 21 H 4.805835 4.505305 3.364477 4.433287 4.900185 22 O 4.278891 5.956324 6.567499 4.702850 4.242210 23 O 5.970325 6.518385 5.351814 4.740300 4.710694 11 12 13 14 15 11 H 0.000000 12 C 2.205400 0.000000 13 H 2.322918 1.115263 0.000000 14 H 2.952622 1.116768 1.797210 0.000000 15 C 5.121295 4.131288 5.241159 3.836601 0.000000 16 C 4.560147 3.536759 4.613686 3.611538 1.454997 17 C 4.572004 2.921157 3.882641 2.921528 2.353448 18 C 5.117824 3.280732 4.203995 2.733493 2.287061 19 O 5.416220 3.989143 5.012425 3.362988 1.423869 20 H 5.283738 4.413040 5.434626 4.625893 2.205157 21 H 5.400142 3.700259 4.514237 3.799709 3.169857 22 O 5.722714 5.075814 6.179092 4.747016 1.223827 23 O 5.730444 3.693548 4.394128 2.950853 3.420630 16 17 18 19 20 16 C 0.000000 17 C 1.475099 0.000000 18 C 2.363995 1.505598 0.000000 19 O 2.357569 2.370519 1.393383 0.000000 20 H 1.102354 2.157996 3.232931 3.242015 0.000000 21 H 2.184898 1.104104 2.187989 3.173418 2.376887 22 O 2.480349 3.569913 3.401085 2.230039 2.966390 23 O 3.572643 2.504851 1.220017 2.230692 4.400284 21 22 23 21 H 0.000000 22 O 4.350513 0.000000 23 O 2.907159 4.434755 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 -1.308796 -1.167502 -0.304672 2 6 0 -1.787224 1.361950 0.328761 3 6 0 -2.537082 0.847103 -0.757438 4 6 0 -2.334591 -0.475892 -1.062428 5 1 0 -1.196439 -2.241247 -0.552026 6 1 0 -1.772410 2.451700 0.481401 7 1 0 -3.226396 1.490006 -1.319013 8 1 0 -2.905662 -1.001476 -1.837943 9 6 0 -1.734695 0.507742 1.553982 10 1 0 -0.989025 0.836093 2.314046 11 1 0 -2.730863 0.616307 2.056340 12 6 0 -1.445944 -0.952057 1.188581 13 1 0 -2.264649 -1.606644 1.569434 14 1 0 -0.500609 -1.282265 1.683025 15 6 0 1.871712 1.126355 -0.130854 16 6 0 0.690427 0.888312 -0.946279 17 6 0 0.477937 -0.571093 -0.976300 18 6 0 1.564204 -1.139761 -0.102535 19 8 0 2.367580 -0.107626 0.377881 20 1 0 0.639699 1.349949 -1.946030 21 1 0 0.455551 -1.019474 -1.985011 22 8 0 2.486701 2.115285 0.245388 23 8 0 1.865107 -2.275646 0.225590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2354506 0.6759758 0.5558874 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4965755258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005309 0.001132 -0.000877 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6952779. 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. Inv3: Mode=1 IEnd= 10401132. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1724 431. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-10 for 1673 1652. Iteration 2 A*A^-1 deviation from unit magnitude is 7.99D-15 for 444. Iteration 2 A*A^-1 deviation from orthogonality is 4.97D-15 for 1720 458. Iteration 2 A^-1*A deviation from unit magnitude is 1.44D-15 for 432. Iteration 2 A^-1*A deviation from orthogonality is 3.93D-16 for 544 188. Error on total polarization charges = -0.00041 SCF Done: E(RAM1) = -0.439531420227E-03 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=9129656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.30D-01 Max=8.65D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.60D-02 Max=8.87D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.33D-02 Max=1.60D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.83D-03 Max=2.29D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.39D-04 Max=4.56D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=6.76D-05 Max=7.38D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.40D-05 Max=2.32D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.58D-06 Max=4.10D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=4.07D-07 Max=3.51D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=6.41D-08 Max=8.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=8.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 194.75 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.008390987 -0.002728541 -0.008869001 2 6 -0.030391552 0.003258909 0.010057044 3 6 0.019601913 0.012380514 0.007270562 4 6 0.019618679 -0.011379218 0.004872282 5 1 0.003414673 -0.000741692 -0.002235874 6 1 0.010662397 0.001209286 -0.003965234 7 1 0.002458404 0.002103942 -0.004883251 8 1 0.002333188 -0.000644871 -0.005428789 9 6 0.016897502 -0.010701733 -0.020373345 10 1 0.004594193 0.005663348 -0.002259750 11 1 -0.004811272 -0.000607553 0.000663521 12 6 0.010069133 0.010409400 -0.012911093 13 1 -0.003468305 -0.002140798 0.001196343 14 1 0.003265355 -0.000493311 0.001566037 15 6 -0.026146668 -0.002339390 0.003260689 16 6 -0.002807012 -0.042393525 -0.003535432 17 6 -0.019534206 0.020988567 0.008398079 18 6 -0.019398279 0.010800750 -0.000944099 19 8 0.006192946 -0.001183562 0.004090809 20 1 -0.009369081 0.014587123 0.012195483 21 1 -0.009635495 -0.005076047 0.004216011 22 8 0.010892188 0.007183034 0.001938576 23 8 0.007170311 -0.008154633 0.005680430 ------------------------------------------------------------------- Cartesian Forces: Max 0.042393525 RMS 0.011237560 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041422380 RMS 0.005835401 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 --- -0.06879 -0.01553 0.00061 0.00155 0.00648 Eigenvalues --- 0.00693 0.00894 0.00968 0.01127 0.01358 Eigenvalues --- 0.01581 0.01782 0.02332 0.02593 0.02793 Eigenvalues --- 0.02984 0.03066 0.03211 0.03312 0.03455 Eigenvalues --- 0.03648 0.03840 0.03989 0.04276 0.04323 Eigenvalues --- 0.04649 0.04930 0.05192 0.06083 0.07606 Eigenvalues --- 0.08033 0.08454 0.10349 0.10717 0.11062 Eigenvalues --- 0.11958 0.14088 0.15810 0.16642 0.21744 Eigenvalues --- 0.25717 0.29810 0.30218 0.31152 0.32053 Eigenvalues --- 0.32804 0.34239 0.34416 0.35208 0.35419 Eigenvalues --- 0.35622 0.36083 0.36250 0.37411 0.37941 Eigenvalues --- 0.38201 0.41125 0.44052 0.47123 0.58935 Eigenvalues --- 0.65273 1.14584 1.183651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 R1 D79 1 0.75928 0.38536 -0.14407 -0.12867 -0.10811 D89 D90 D4 D76 R15 1 0.10470 0.10260 -0.09530 -0.09379 0.09050 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03357 -0.12867 -0.02500 -0.06879 2 R2 -0.00618 -0.01534 -0.00238 -0.01553 3 R3 0.03175 -0.02847 0.00200 0.00061 4 R4 -0.30730 0.75928 -0.00092 0.00155 5 R5 0.04744 -0.08365 -0.00627 0.00648 6 R6 -0.00316 -0.00226 0.01327 0.00693 7 R7 0.03045 0.00488 0.00731 0.00894 8 R8 -0.68944 0.38536 -0.00082 0.00968 9 R9 -0.01930 0.08325 0.00191 0.01127 10 R10 -0.00458 -0.00253 0.00708 0.01358 11 R11 -0.00457 0.00014 0.01341 0.01581 12 R12 0.00977 -0.00747 -0.00347 0.01782 13 R13 -0.01182 -0.00508 -0.00126 0.02332 14 R14 0.01973 -0.00224 -0.01006 0.02593 15 R15 -0.31000 0.09050 -0.00835 0.02793 16 R16 -0.00913 0.00180 -0.00539 0.02984 17 R17 -0.00906 0.00009 0.00093 0.03066 18 R18 0.03158 0.04673 -0.00424 0.03211 19 R19 -0.01897 -0.01679 -0.00542 0.03312 20 R20 -0.01118 -0.01386 -0.01251 0.03455 21 R21 0.03768 -0.14407 -0.00879 0.03648 22 R22 0.00809 -0.00840 -0.00306 0.03840 23 R23 0.00901 -0.00690 0.00713 0.03989 24 R24 -0.00371 -0.01653 0.00793 0.04276 25 R25 -0.00659 0.01754 -0.01174 0.04323 26 R26 -0.00956 -0.00754 0.01566 0.04649 27 A1 -0.01530 0.03628 0.03009 0.04930 28 A2 -0.01380 0.06859 -0.02261 0.05192 29 A3 -0.02980 -0.05057 -0.00534 0.06083 30 A4 -0.01378 0.03166 0.00084 0.07606 31 A5 0.05324 -0.04369 0.01081 0.08033 32 A6 0.02960 -0.06798 -0.00064 0.08454 33 A7 -0.01482 0.00233 -0.00548 0.10349 34 A8 -0.02112 0.02297 -0.00019 0.10717 35 A9 0.03526 0.00958 -0.00115 0.11062 36 A10 -0.02679 -0.01102 -0.00197 0.11958 37 A11 0.01800 -0.02017 -0.00097 0.14088 38 A12 0.05640 -0.01189 0.00964 0.15810 39 A13 -0.01333 0.00542 0.01130 0.16642 40 A14 0.00485 0.02284 -0.00925 0.21744 41 A15 0.00856 -0.02849 0.00808 0.25717 42 A16 -0.01379 0.00455 -0.00345 0.29810 43 A17 0.00527 0.02238 0.00428 0.30218 44 A18 0.00854 -0.02700 -0.00873 0.31152 45 A19 -0.01195 -0.02399 0.00270 0.32053 46 A20 0.00123 0.00863 0.00066 0.32804 47 A21 -0.01248 0.01363 0.01001 0.34239 48 A22 0.00475 0.01107 -0.00122 0.34416 49 A23 0.01693 0.00980 -0.00828 0.35208 50 A24 0.00213 -0.02069 0.00237 0.35419 51 A25 -0.02385 0.06817 0.01502 0.35622 52 A26 -0.02296 -0.00569 0.00309 0.36083 53 A27 0.00385 -0.01566 0.00470 0.36250 54 A28 0.00702 0.01688 0.01095 0.37411 55 A29 0.00240 0.00384 -0.00336 0.37941 56 A30 0.01439 0.00318 0.00782 0.38201 57 A31 -0.00391 -0.00241 0.00346 0.41125 58 A32 0.00653 -0.01381 -0.00057 0.44052 59 A33 -0.02930 -0.00804 -0.02270 0.47123 60 A34 0.02315 0.02257 -0.01153 0.58935 61 A35 -0.03925 -0.02190 -0.00624 0.65273 62 A36 0.06931 0.02056 0.00867 1.14584 63 A37 0.05593 -0.04920 0.01139 1.18365 64 A38 -0.01604 0.00680 0.000001000.00000 65 A39 -0.05353 0.02748 0.000001000.00000 66 A40 0.01090 0.01653 0.000001000.00000 67 A41 -0.02925 -0.04021 0.000001000.00000 68 A42 -0.00214 -0.03073 0.000001000.00000 69 A43 0.07752 -0.08247 0.000001000.00000 70 A44 -0.00476 0.03642 0.000001000.00000 71 A45 -0.02657 0.06929 0.000001000.00000 72 A46 -0.01410 0.04036 0.000001000.00000 73 A47 0.00597 -0.01945 0.000001000.00000 74 A48 -0.02000 0.01393 0.000001000.00000 75 A49 0.01416 0.00556 0.000001000.00000 76 A50 0.00862 -0.01016 0.000001000.00000 77 A51 -0.07139 0.06403 0.000001000.00000 78 D1 0.00596 0.06830 0.000001000.00000 79 D2 0.01255 0.04592 0.000001000.00000 80 D3 0.05214 -0.07292 0.000001000.00000 81 D4 0.05872 -0.09530 0.000001000.00000 82 D5 0.04522 0.00394 0.000001000.00000 83 D6 0.05181 -0.01843 0.000001000.00000 84 D7 -0.07272 0.07450 0.000001000.00000 85 D8 -0.08212 0.06454 0.000001000.00000 86 D9 -0.08087 0.06237 0.000001000.00000 87 D10 -0.02725 -0.06377 0.000001000.00000 88 D11 -0.03665 -0.07372 0.000001000.00000 89 D12 -0.03540 -0.07590 0.000001000.00000 90 D13 -0.09982 0.00831 0.000001000.00000 91 D14 -0.10922 -0.00165 0.000001000.00000 92 D15 -0.10797 -0.00382 0.000001000.00000 93 D16 0.02010 -0.00010 0.000001000.00000 94 D17 -0.00636 -0.00133 0.000001000.00000 95 D18 0.01579 -0.00911 0.000001000.00000 96 D19 0.01735 0.00391 0.000001000.00000 97 D20 -0.00912 0.00268 0.000001000.00000 98 D21 0.01304 -0.00509 0.000001000.00000 99 D22 0.03881 -0.00551 0.000001000.00000 100 D23 0.01234 -0.00674 0.000001000.00000 101 D24 0.03450 -0.01452 0.000001000.00000 102 D25 0.04358 0.02949 0.000001000.00000 103 D26 0.03699 0.04838 0.000001000.00000 104 D27 -0.07248 0.05027 0.000001000.00000 105 D28 -0.07907 0.06916 0.000001000.00000 106 D29 0.00566 0.04678 0.000001000.00000 107 D30 -0.00093 0.06567 0.000001000.00000 108 D31 0.04636 -0.03561 0.000001000.00000 109 D32 0.04650 -0.02950 0.000001000.00000 110 D33 0.04269 -0.04142 0.000001000.00000 111 D34 -0.06396 -0.01076 0.000001000.00000 112 D35 -0.06382 -0.00465 0.000001000.00000 113 D36 -0.06763 -0.01657 0.000001000.00000 114 D37 -0.01821 -0.04831 0.000001000.00000 115 D38 -0.01807 -0.04220 0.000001000.00000 116 D39 -0.02188 -0.05412 0.000001000.00000 117 D40 0.00038 -0.02128 0.000001000.00000 118 D41 0.00985 -0.00772 0.000001000.00000 119 D42 0.05819 0.00764 0.000001000.00000 120 D43 0.00216 -0.02257 0.000001000.00000 121 D44 0.01163 -0.00901 0.000001000.00000 122 D45 0.05997 0.00634 0.000001000.00000 123 D46 0.00044 0.00350 0.000001000.00000 124 D47 0.00991 0.01705 0.000001000.00000 125 D48 0.05825 0.03241 0.000001000.00000 126 D49 0.02402 0.02244 0.000001000.00000 127 D50 0.01728 0.04525 0.000001000.00000 128 D51 0.03073 0.00354 0.000001000.00000 129 D52 0.02399 0.02635 0.000001000.00000 130 D53 0.08543 0.00060 0.000001000.00000 131 D54 0.08717 -0.00439 0.000001000.00000 132 D55 0.07370 0.00893 0.000001000.00000 133 D56 0.02357 -0.03211 0.000001000.00000 134 D57 0.03251 -0.01094 0.000001000.00000 135 D58 0.02731 -0.01216 0.000001000.00000 136 D59 0.03535 -0.01803 0.000001000.00000 137 D60 0.04429 0.00313 0.000001000.00000 138 D61 0.03909 0.00192 0.000001000.00000 139 D62 0.01836 -0.02574 0.000001000.00000 140 D63 0.02730 -0.00457 0.000001000.00000 141 D64 0.02210 -0.00579 0.000001000.00000 142 D65 0.14663 -0.01080 0.000001000.00000 143 D66 0.06474 0.02608 0.000001000.00000 144 D67 0.00772 0.00698 0.000001000.00000 145 D68 0.05175 -0.04541 0.000001000.00000 146 D69 0.05435 0.00793 0.000001000.00000 147 D70 -0.00268 -0.01117 0.000001000.00000 148 D71 0.04136 -0.06356 0.000001000.00000 149 D72 -0.00325 -0.02990 0.000001000.00000 150 D73 0.00302 -0.01671 0.000001000.00000 151 D74 -0.01184 -0.00582 0.000001000.00000 152 D75 0.01102 0.03058 0.000001000.00000 153 D76 0.04998 -0.09379 0.000001000.00000 154 D77 -0.03162 -0.02015 0.000001000.00000 155 D78 -0.00876 0.01626 0.000001000.00000 156 D79 0.03020 -0.10811 0.000001000.00000 157 D80 -0.10836 0.03551 0.000001000.00000 158 D81 -0.08550 0.07191 0.000001000.00000 159 D82 -0.04654 -0.05246 0.000001000.00000 160 D83 0.15180 0.05136 0.000001000.00000 161 D84 0.21366 0.00004 0.000001000.00000 162 D85 0.04573 0.00843 0.000001000.00000 163 D86 0.03829 0.00633 0.000001000.00000 164 D87 0.00655 -0.03488 0.000001000.00000 165 D88 -0.00089 -0.03698 0.000001000.00000 166 D89 -0.03945 0.10470 0.000001000.00000 167 D90 -0.04688 0.10260 0.000001000.00000 168 D91 -0.00209 0.03905 0.000001000.00000 169 D92 0.00350 0.04096 0.000001000.00000 RFO step: Lambda0=8.123150028D-03 Lambda=-4.35351677D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.04941157 RMS(Int)= 0.00119557 Iteration 2 RMS(Cart)= 0.00119543 RMS(Int)= 0.00062203 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00062203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74158 -0.01679 0.00000 -0.04491 -0.04409 2.69749 R2 2.09302 0.00120 0.00000 -0.00256 -0.00256 2.09047 R3 2.86282 -0.00665 0.00000 -0.01745 -0.01696 2.84585 R4 3.77907 -0.04142 0.00000 0.08285 0.08290 3.86198 R5 2.67727 -0.01631 0.00000 -0.02614 -0.02671 2.65056 R6 2.07962 0.00152 0.00000 -0.00013 -0.00013 2.07949 R7 2.82424 -0.00486 0.00000 -0.00094 -0.00149 2.82275 R8 5.34122 -0.01916 0.00000 -0.18578 -0.18619 5.15502 R9 2.59405 0.01218 0.00000 0.02325 0.02354 2.61759 R10 2.07341 0.00172 0.00000 0.00124 0.00124 2.07465 R11 2.07335 0.00185 0.00000 0.00130 0.00130 2.07466 R12 2.10561 0.00552 0.00000 0.00538 0.00545 2.11107 R13 2.11827 0.00416 0.00000 0.00342 0.00342 2.12169 R14 2.89560 -0.00096 0.00000 -0.00443 -0.00422 2.89139 R15 8.67321 -0.01157 0.00000 -0.12151 -0.12132 8.55189 R16 2.10754 0.00406 0.00000 0.00601 0.00601 2.11355 R17 2.11038 0.00362 0.00000 0.00417 0.00417 2.11455 R18 2.74955 -0.00530 0.00000 0.01101 0.01085 2.76040 R19 2.69072 -0.00025 0.00000 -0.00504 -0.00536 2.68536 R20 2.31270 0.01205 0.00000 -0.00005 -0.00005 2.31265 R21 2.78753 -0.01577 0.00000 -0.04924 -0.04949 2.73805 R22 2.08315 0.00461 0.00000 0.00287 0.00267 2.08582 R23 2.84517 -0.00401 0.00000 -0.00888 -0.00859 2.83657 R24 2.08645 0.00075 0.00000 -0.00291 -0.00291 2.08354 R25 2.63311 -0.00184 0.00000 0.00945 0.00940 2.64251 R26 2.30550 0.01139 0.00000 0.00174 0.00174 2.30724 A1 2.00119 0.00150 0.00000 0.03099 0.02875 2.02994 A2 1.96387 0.00460 0.00000 0.04189 0.03944 2.00331 A3 1.89035 -0.00847 0.00000 -0.07144 -0.07066 1.81969 A4 1.94678 0.00144 0.00000 0.01985 0.01821 1.96498 A5 1.69460 -0.00032 0.00000 -0.00237 -0.00142 1.69318 A6 1.94928 -0.00005 0.00000 -0.03318 -0.03326 1.91602 A7 2.06385 0.00078 0.00000 0.00651 0.00621 2.07006 A8 2.02576 0.00485 0.00000 0.01670 0.01586 2.04162 A9 1.62804 -0.01126 0.00000 -0.03449 -0.03439 1.59365 A10 2.03958 0.00165 0.00000 0.00051 0.00055 2.04013 A11 1.78924 0.00197 0.00000 -0.01909 -0.01909 1.77014 A12 1.81650 -0.00355 0.00000 0.01288 0.01314 1.82963 A13 2.02919 0.00096 0.00000 0.01021 0.00961 2.03879 A14 2.10830 -0.00099 0.00000 0.00416 0.00440 2.11270 A15 2.14562 0.00002 0.00000 -0.01458 -0.01435 2.13127 A16 2.03499 0.00034 0.00000 0.00066 0.00135 2.03634 A17 2.10464 -0.00076 0.00000 0.00760 0.00711 2.11175 A18 2.14355 0.00041 0.00000 -0.00834 -0.00882 2.13473 A19 1.99798 0.00209 0.00000 0.00226 0.00216 2.00014 A20 1.85544 -0.00214 0.00000 0.00113 0.00112 1.85656 A21 1.93440 0.00078 0.00000 0.00772 0.00738 1.94178 A22 1.83432 -0.00013 0.00000 -0.00132 -0.00136 1.83296 A23 1.89368 -0.00109 0.00000 0.00008 0.00059 1.89427 A24 1.94616 0.00045 0.00000 -0.01103 -0.01110 1.93506 A25 1.19966 -0.00586 0.00000 -0.02239 -0.02273 1.17693 A26 1.96882 0.00146 0.00000 0.00281 0.00312 1.97195 A27 1.89609 -0.00149 0.00000 -0.01060 -0.01032 1.88577 A28 1.89413 0.00041 0.00000 0.00901 0.00852 1.90264 A29 1.91707 -0.00073 0.00000 -0.00122 -0.00166 1.91542 A30 1.91307 -0.00019 0.00000 0.00081 0.00099 1.91407 A31 1.87199 0.00052 0.00000 -0.00096 -0.00088 1.87111 A32 1.91898 0.00184 0.00000 -0.00390 -0.00417 1.91481 A33 2.36382 0.00494 0.00000 0.00511 0.00521 2.36903 A34 1.99924 -0.00680 0.00000 -0.00063 -0.00055 1.99869 A35 2.01691 -0.00661 0.00000 -0.05820 -0.05868 1.95823 A36 1.61951 -0.00045 0.00000 0.03837 0.03859 1.65810 A37 1.87403 -0.00147 0.00000 -0.03186 -0.03187 1.84216 A38 1.86525 0.00128 0.00000 0.00275 0.00338 1.86863 A39 2.06817 0.00460 0.00000 0.03333 0.03095 2.09912 A40 1.97059 0.00154 0.00000 0.01764 0.01764 1.98824 A41 2.00086 0.00721 0.00000 -0.01339 -0.01383 1.98704 A42 1.91459 -0.00893 0.00000 -0.03081 -0.03026 1.88433 A43 1.73919 -0.00548 0.00000 -0.04333 -0.04254 1.69665 A44 1.83169 0.00142 0.00000 0.01327 0.01251 1.84420 A45 2.00788 0.00148 0.00000 0.03838 0.03744 2.04532 A46 1.97300 0.00378 0.00000 0.03204 0.02994 2.00294 A47 1.91378 0.00153 0.00000 -0.00620 -0.00578 1.90800 A48 2.32634 0.00445 0.00000 0.01598 0.01575 2.34209 A49 2.04286 -0.00598 0.00000 -0.00963 -0.00986 2.03301 A50 1.89439 -0.00604 0.00000 -0.00571 -0.00592 1.88847 A51 0.51080 -0.00095 0.00000 0.01645 0.01630 0.52710 D1 3.10627 0.00098 0.00000 0.04318 0.04428 -3.13263 D2 -0.03878 0.00022 0.00000 0.01838 0.01916 -0.01962 D3 0.85681 -0.00668 0.00000 -0.05177 -0.05263 0.80418 D4 -2.28824 -0.00744 0.00000 -0.07658 -0.07775 -2.36599 D5 -1.30662 -0.00361 0.00000 0.01383 0.01419 -1.29243 D6 1.83151 -0.00437 0.00000 -0.01098 -0.01092 1.82058 D7 -0.77001 0.00613 0.00000 0.05612 0.05708 -0.71293 D8 1.35982 0.00510 0.00000 0.04894 0.04977 1.40959 D9 -2.89339 0.00513 0.00000 0.04695 0.04770 -2.84569 D10 -3.04745 -0.00125 0.00000 -0.04107 -0.04110 -3.08856 D11 -0.91762 -0.00227 0.00000 -0.04825 -0.04842 -0.96603 D12 1.11236 -0.00224 0.00000 -0.05024 -0.05048 1.06187 D13 1.36040 -0.00161 0.00000 -0.03108 -0.03089 1.32951 D14 -2.79294 -0.00263 0.00000 -0.03826 -0.03821 -2.83115 D15 -0.76297 -0.00261 0.00000 -0.04025 -0.04028 -0.80325 D16 0.96673 0.00100 0.00000 -0.01121 -0.01009 0.95664 D17 3.02189 0.00116 0.00000 -0.02470 -0.02357 2.99832 D18 -1.18687 -0.00081 0.00000 -0.02226 -0.02104 -1.20791 D19 3.04280 -0.00024 0.00000 -0.00133 -0.00100 3.04180 D20 -1.18523 -0.00009 0.00000 -0.01483 -0.01448 -1.19970 D21 0.88920 -0.00206 0.00000 -0.01238 -0.01195 0.87725 D22 -1.20542 0.00120 0.00000 0.00864 0.00770 -1.19771 D23 0.84974 0.00136 0.00000 -0.00486 -0.00577 0.84397 D24 2.92417 -0.00061 0.00000 -0.00241 -0.00325 2.92092 D25 2.93879 -0.00431 0.00000 0.00049 0.00042 2.93921 D26 -0.18956 -0.00346 0.00000 0.01801 0.01791 -0.17166 D27 -0.78760 0.00870 0.00000 0.04116 0.04126 -0.74634 D28 2.36723 0.00955 0.00000 0.05867 0.05875 2.42598 D29 1.08711 -0.00026 0.00000 0.04101 0.04091 1.12801 D30 -2.04124 0.00058 0.00000 0.05853 0.05839 -1.98285 D31 2.94757 -0.00715 0.00000 -0.02303 -0.02283 2.92474 D32 -1.31879 -0.00755 0.00000 -0.02270 -0.02260 -1.34139 D33 0.79890 -0.00789 0.00000 -0.03096 -0.03116 0.76774 D34 -0.77051 0.00535 0.00000 0.01901 0.01913 -0.75139 D35 1.24632 0.00495 0.00000 0.01935 0.01936 1.26567 D36 -2.91918 0.00461 0.00000 0.01109 0.01080 -2.90838 D37 1.18731 0.00624 0.00000 0.00435 0.00463 1.19194 D38 -3.07905 0.00583 0.00000 0.00468 0.00486 -3.07419 D39 -0.96136 0.00550 0.00000 -0.00358 -0.00370 -0.96506 D40 -3.02138 -0.00281 0.00000 -0.03485 -0.03308 -3.05447 D41 -1.09792 -0.00310 0.00000 -0.02477 -0.02405 -1.12197 D42 0.91027 -0.00192 0.00000 0.00180 0.00172 0.91200 D43 1.16930 -0.00074 0.00000 -0.02797 -0.02715 1.14216 D44 3.09277 -0.00104 0.00000 -0.01788 -0.01811 3.07466 D45 -1.18223 0.00014 0.00000 0.00868 0.00766 -1.17457 D46 -0.96339 -0.00195 0.00000 -0.02561 -0.02482 -0.98822 D47 0.96008 -0.00225 0.00000 -0.01553 -0.01579 0.94428 D48 2.96826 -0.00106 0.00000 0.01103 0.00998 2.97825 D49 -0.07610 -0.00111 0.00000 0.00834 0.00799 -0.06811 D50 3.06904 -0.00033 0.00000 0.03372 0.03343 3.10247 D51 3.05194 -0.00198 0.00000 -0.00942 -0.00954 3.04240 D52 -0.08611 -0.00120 0.00000 0.01596 0.01591 -0.07020 D53 -0.67496 -0.00334 0.00000 0.02437 0.02461 -0.65035 D54 -2.70401 -0.00175 0.00000 0.02265 0.02298 -2.68103 D55 1.49551 -0.00167 0.00000 0.03619 0.03634 1.53184 D56 -0.01541 0.00032 0.00000 -0.02393 -0.02336 -0.03877 D57 -2.13339 0.00176 0.00000 -0.01141 -0.01110 -2.14449 D58 2.09722 0.00168 0.00000 -0.01001 -0.00964 2.08758 D59 -2.22319 -0.00211 0.00000 -0.03227 -0.03176 -2.25494 D60 1.94202 -0.00067 0.00000 -0.01975 -0.01950 1.92252 D61 -0.11056 -0.00075 0.00000 -0.01835 -0.01804 -0.12860 D62 2.04795 -0.00156 0.00000 -0.02459 -0.02435 2.02360 D63 -0.07003 -0.00012 0.00000 -0.01207 -0.01209 -0.08212 D64 -2.12261 -0.00020 0.00000 -0.01066 -0.01063 -2.13324 D65 -2.04899 0.00393 0.00000 0.01870 0.01768 -2.03132 D66 1.73918 -0.00151 0.00000 0.03347 0.03324 1.77242 D67 -0.03446 0.00101 0.00000 0.01038 0.01040 -0.02406 D68 -2.28354 -0.00615 0.00000 -0.04457 -0.04581 -2.32935 D69 -1.34617 -0.00077 0.00000 0.01966 0.01979 -1.32639 D70 -3.11981 0.00175 0.00000 -0.00342 -0.00305 -3.12286 D71 0.91429 -0.00541 0.00000 -0.05838 -0.05926 0.85503 D72 0.02110 -0.00128 0.00000 -0.01762 -0.01781 0.00329 D73 3.11932 -0.00150 0.00000 -0.00674 -0.00725 3.11206 D74 0.07899 0.00050 0.00000 0.01063 0.01120 0.09019 D75 -2.02268 0.00646 0.00000 0.04754 0.04803 -1.97465 D76 2.08085 -0.00042 0.00000 -0.02854 -0.02860 2.05225 D77 2.13476 -0.00644 0.00000 -0.03673 -0.03637 2.09839 D78 0.03309 -0.00048 0.00000 0.00018 0.00046 0.03355 D79 -2.14656 -0.00737 0.00000 -0.07590 -0.07617 -2.22273 D80 -1.84422 0.00202 0.00000 0.02422 0.02395 -1.82027 D81 2.33730 0.00797 0.00000 0.06114 0.06078 2.39808 D82 0.15765 0.00109 0.00000 -0.01495 -0.01585 0.14180 D83 -2.06146 0.00854 0.00000 0.09566 0.09659 -1.96487 D84 2.02246 0.00095 0.00000 0.04383 0.04279 2.06525 D85 -2.17938 -0.00479 0.00000 0.01440 0.01445 -2.16493 D86 0.98522 -0.00455 0.00000 0.00662 0.00669 0.99191 D87 -0.02150 -0.00026 0.00000 -0.01082 -0.01125 -0.03275 D88 -3.14009 -0.00003 0.00000 -0.01860 -0.01900 3.12410 D89 2.17997 0.00505 0.00000 0.06773 0.06818 2.24815 D90 -0.93862 0.00528 0.00000 0.05995 0.06043 -0.87819 D91 0.00079 0.00089 0.00000 0.01716 0.01752 0.01831 D92 3.12358 0.00084 0.00000 0.02390 0.02410 -3.13550 Item Value Threshold Converged? Maximum Force 0.041422 0.000450 NO RMS Force 0.005835 0.000300 NO Maximum Displacement 0.219507 0.001800 NO RMS Displacement 0.049587 0.001200 NO Predicted change in Energy=-1.435825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150742 -1.249251 -0.010497 2 6 0 -1.461092 1.377622 0.271924 3 6 0 -2.347080 0.736929 -0.606635 4 6 0 -2.223024 -0.637406 -0.727068 5 1 0 -1.051964 -2.345805 -0.117972 6 1 0 -1.398832 2.476046 0.249241 7 1 0 -3.080417 1.309971 -1.188984 8 1 0 -2.892310 -1.233726 -1.360912 9 6 0 -1.212121 0.713826 1.586698 10 1 0 -0.348831 1.129235 2.161277 11 1 0 -2.113106 0.923767 2.222873 12 6 0 -1.003691 -0.792433 1.416951 13 1 0 -1.749127 -1.349342 2.037510 14 1 0 0.013336 -1.076024 1.787538 15 6 0 1.945976 1.066439 -0.666895 16 6 0 0.674906 0.683385 -1.276333 17 6 0 0.519193 -0.742885 -1.074214 18 6 0 1.720113 -1.173658 -0.283405 19 8 0 2.554836 -0.071744 -0.072624 20 1 0 0.422940 1.020909 -2.296576 21 1 0 0.307814 -1.357764 -1.964656 22 8 0 2.568980 2.109697 -0.521389 23 8 0 2.099338 -2.239629 0.175488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.660176 0.000000 3 C 2.394058 1.402615 0.000000 4 C 1.427450 2.374629 1.385168 0.000000 5 H 1.106228 3.766074 3.379255 2.158937 0.000000 6 H 3.742572 1.100421 2.157829 3.365420 4.848238 7 H 3.414980 2.181981 1.097857 2.177330 4.315830 8 H 2.203841 3.396127 2.179378 1.097861 2.483645 9 C 2.531496 1.493734 2.469692 2.863785 3.506122 10 H 3.319166 2.206462 3.436313 3.869904 4.214888 11 H 3.261302 2.106492 2.845307 3.339385 4.158808 12 C 1.505960 2.495884 2.870286 2.471360 2.184327 13 H 2.135981 3.261379 3.420757 2.893842 2.474889 14 H 2.148957 3.239043 3.819742 3.393661 2.525505 15 C 3.922110 3.547722 4.306105 4.504139 4.575191 16 C 2.944557 2.727922 3.095765 3.231746 3.674218 17 C 2.043670 3.198464 3.259448 2.766115 2.439731 18 C 2.884789 4.115518 4.505206 4.004090 3.014251 19 O 3.888662 4.283346 4.996789 4.855534 4.264084 20 H 3.585562 3.205311 3.257231 3.494923 4.272753 21 H 2.440881 3.951412 3.644231 2.907866 2.497092 22 O 5.037844 4.172141 5.104841 5.527402 5.755474 23 O 3.402715 5.076463 5.407611 4.697291 3.166717 6 7 8 9 10 6 H 0.000000 7 H 2.501189 0.000000 8 H 4.311087 2.556431 0.000000 9 C 2.220151 3.398577 3.912084 0.000000 10 H 2.563647 4.326486 4.945573 1.117129 0.000000 11 H 2.610552 3.567298 4.255050 1.122751 1.777267 12 C 3.493227 3.940024 3.387940 1.530056 2.162330 13 H 4.237241 4.388000 3.587409 2.179053 2.849473 14 H 4.120410 4.911615 4.287235 2.178450 2.265836 15 C 3.743533 5.059300 5.401984 3.895715 3.642615 16 C 3.137101 3.808240 4.050617 3.429102 3.614414 17 C 3.973899 4.145430 3.458536 3.492837 3.837539 18 C 4.830308 5.480290 4.736990 3.957004 3.944657 19 O 4.714480 5.908593 5.716754 4.190517 3.855379 20 H 3.452168 3.685625 4.117004 4.224635 4.525464 21 H 4.744689 4.381619 3.258939 4.383355 4.862065 22 O 4.058524 5.744644 6.458247 4.548539 4.083089 23 O 5.871987 6.425832 5.318733 4.656197 4.613690 11 12 13 14 15 11 H 0.000000 12 C 2.196737 0.000000 13 H 2.309517 1.118444 0.000000 14 H 2.951345 1.118974 1.800962 0.000000 15 C 4.984703 4.061817 5.177219 3.788072 0.000000 16 C 4.480540 3.499929 4.581427 3.594509 1.460741 17 C 4.536245 2.920194 3.898191 2.925149 2.339930 18 C 5.037281 3.233520 4.177696 2.685410 2.283882 19 O 5.296228 3.924454 4.960748 3.305753 1.421032 20 H 5.183280 4.371929 5.396320 4.609218 2.231047 21 H 5.348050 3.670819 4.499823 3.774262 3.200706 22 O 5.555117 4.994346 6.095815 4.691617 1.223802 23 O 5.651863 3.642032 4.366970 2.881681 3.415146 16 17 18 19 20 16 C 0.000000 17 C 1.448912 0.000000 18 C 2.350951 1.501050 0.000000 19 O 2.356538 2.365894 1.398358 0.000000 20 H 1.103769 2.148116 3.248328 3.268766 0.000000 21 H 2.185139 1.102562 2.203426 3.206671 2.404476 22 O 2.488337 3.555906 3.399651 2.227167 2.990357 23 O 3.561012 2.509752 1.220938 2.229072 4.421823 21 22 23 21 H 0.000000 22 O 4.383968 0.000000 23 O 2.927023 4.429767 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 -1.348725 -1.197612 -0.280789 2 6 0 -1.697454 1.365952 0.338134 3 6 0 -2.445984 0.879246 -0.743601 4 6 0 -2.305418 -0.465139 -1.046189 5 1 0 -1.235115 -2.268606 -0.533387 6 1 0 -1.632796 2.454360 0.486832 7 1 0 -3.086871 1.546560 -1.334572 8 1 0 -2.875184 -0.948259 -1.850715 9 6 0 -1.642365 0.512318 1.562681 10 1 0 -0.871995 0.821028 2.310481 11 1 0 -2.626401 0.646300 2.086409 12 6 0 -1.411117 -0.957148 1.204538 13 1 0 -2.238820 -1.582665 1.622335 14 1 0 -0.458802 -1.313308 1.671816 15 6 0 1.810049 1.122746 -0.135792 16 6 0 0.641309 0.859785 -0.971652 17 6 0 0.458147 -0.577079 -1.006555 18 6 0 1.531262 -1.144022 -0.123293 19 8 0 2.326172 -0.102629 0.365608 20 1 0 0.540457 1.347809 -1.956521 21 1 0 0.378765 -1.050849 -1.998968 22 8 0 2.405009 2.120143 0.250101 23 8 0 1.839886 -2.273346 0.223214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2254525 0.7054719 0.5757253 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9246243004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000051 -0.004269 0.001774 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6907450. 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. Inv3: Mode=1 IEnd= 10267500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 4.72D-15 for 1838 371. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-07 for 1807 1797. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 230. Iteration 2 A*A^-1 deviation from orthogonality is 8.87D-15 for 1706 463. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 184. Iteration 2 A^-1*A deviation from orthogonality is 6.15D-16 for 1604 208. Error on total polarization charges = -0.00038 SCF Done: E(RAM1) = -0.147810819160E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=9035702. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.09D-01 Max=7.99D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.23D-02 Max=8.67D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.27D-02 Max=1.49D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.80D-03 Max=2.39D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.62D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.36D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.68D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.96D-06 Max=4.66D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=4.54D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=7.08D-08 Max=8.54D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=7.08D-08 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.55D-09 Max=9.07D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 181.73 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000284456 -0.005937215 -0.003666869 2 6 -0.021685400 0.005118842 0.006984176 3 6 0.013605574 0.007769833 0.004875086 4 6 0.012551966 -0.006870294 0.004868337 5 1 0.003698664 -0.000431129 -0.002179999 6 1 0.008646474 0.000553361 -0.002439162 7 1 0.003195468 0.001311210 -0.004962461 8 1 0.002914601 0.000101011 -0.005259102 9 6 0.014419372 -0.009254555 -0.015282559 10 1 0.003199102 0.004858255 -0.003690636 11 1 -0.003533484 -0.000356551 0.000083447 12 6 0.009621022 0.008640244 -0.009413216 13 1 -0.002190489 -0.001313690 0.001072702 14 1 0.002118924 -0.000512570 0.000975601 15 6 -0.019409021 0.001598205 0.005285224 16 6 -0.002777996 -0.034618947 -0.006634661 17 6 -0.008599452 0.014278231 0.001891819 18 6 -0.014266637 0.006361507 0.001603635 19 8 0.003932634 -0.000764946 0.003114748 20 1 -0.008332091 0.014661382 0.013768537 21 1 -0.009065634 -0.004845470 0.004785539 22 8 0.007270906 0.004585472 0.000759190 23 8 0.004969951 -0.004932187 0.003460623 ------------------------------------------------------------------- Cartesian Forces: Max 0.034618947 RMS 0.008571608 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027683849 RMS 0.004331141 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 --- -0.07956 -0.01289 0.00084 0.00161 0.00699 Eigenvalues --- 0.00719 0.00929 0.01018 0.01135 0.01363 Eigenvalues --- 0.01626 0.01805 0.02343 0.02589 0.02729 Eigenvalues --- 0.02986 0.03031 0.03136 0.03223 0.03460 Eigenvalues --- 0.03628 0.03805 0.03930 0.04276 0.04336 Eigenvalues --- 0.04653 0.04908 0.05254 0.06146 0.07668 Eigenvalues --- 0.08094 0.08588 0.10488 0.10850 0.11121 Eigenvalues --- 0.11904 0.14065 0.15823 0.16522 0.22691 Eigenvalues --- 0.25826 0.30248 0.30374 0.31751 0.31910 Eigenvalues --- 0.32421 0.34583 0.34670 0.35355 0.35571 Eigenvalues --- 0.36212 0.36485 0.36538 0.37766 0.38091 Eigenvalues --- 0.38449 0.41248 0.47561 0.48105 0.59695 Eigenvalues --- 0.65304 1.14899 1.177961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 R1 D79 1 0.73237 0.42156 -0.14995 -0.14109 -0.11094 R9 D89 D90 D4 R15 1 0.10541 0.10405 0.10396 -0.09905 0.09695 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04535 -0.14109 -0.01413 -0.07956 2 R2 -0.00583 -0.01081 -0.00583 -0.01289 3 R3 0.03542 -0.02406 0.00194 0.00084 4 R4 -0.33000 0.73237 -0.00138 0.00161 5 R5 0.05384 -0.09642 -0.00418 0.00699 6 R6 -0.00326 -0.00189 -0.01130 0.00719 7 R7 0.03231 0.00171 0.00704 0.00929 8 R8 -0.66218 0.42156 0.00050 0.01018 9 R9 -0.02604 0.10541 0.00367 0.01135 10 R10 -0.00505 -0.00294 0.00308 0.01363 11 R11 -0.00505 -0.00106 0.01322 0.01626 12 R12 0.00821 -0.00799 0.00212 0.01805 13 R13 -0.01305 -0.00435 -0.00256 0.02343 14 R14 0.02072 -0.00138 -0.00853 0.02589 15 R15 -0.29706 0.09695 0.00523 0.02729 16 R16 -0.01089 0.00143 -0.00209 0.02986 17 R17 -0.01037 0.00016 0.00558 0.03031 18 R18 0.02916 0.05182 0.00229 0.03136 19 R19 -0.01771 -0.01783 -0.00598 0.03223 20 R20 -0.01161 -0.01491 -0.00979 0.03460 21 R21 0.04947 -0.14995 -0.00784 0.03628 22 R22 0.00739 -0.00843 -0.00200 0.03805 23 R23 0.01166 -0.00251 0.00420 0.03930 24 R24 -0.00320 -0.01383 -0.00768 0.04276 25 R25 -0.00746 0.01688 0.00529 0.04336 26 R26 -0.01034 -0.00839 0.01427 0.04653 27 A1 -0.01967 0.02739 -0.02756 0.04908 28 A2 -0.02071 0.06519 -0.01277 0.05254 29 A3 -0.01337 -0.04900 -0.00413 0.06146 30 A4 -0.01534 0.02135 -0.00043 0.07668 31 A5 0.05584 -0.03522 0.00750 0.08094 32 A6 0.03281 -0.06747 0.00148 0.08588 33 A7 -0.01427 0.00446 -0.00492 0.10488 34 A8 -0.02317 0.02398 -0.00014 0.10850 35 A9 0.04393 0.00362 -0.00038 0.11121 36 A10 -0.02650 -0.00977 -0.00108 0.11904 37 A11 0.02477 -0.01856 -0.00087 0.14065 38 A12 0.05146 -0.01769 -0.00540 0.15823 39 A13 -0.01565 0.00535 0.00796 0.16522 40 A14 0.00386 0.02437 -0.00600 0.22691 41 A15 0.01208 -0.03012 0.00465 0.25826 42 A16 -0.01248 0.00552 0.00147 0.30248 43 A17 0.00293 0.02419 -0.00380 0.30374 44 A18 0.00987 -0.03014 -0.00378 0.31751 45 A19 -0.01362 -0.02598 0.00378 0.31910 46 A20 0.00112 0.00650 0.00009 0.32421 47 A21 -0.01309 0.01504 0.00632 0.34583 48 A22 0.00561 0.01173 -0.00266 0.34670 49 A23 0.01636 0.01299 -0.00056 0.35355 50 A24 0.00471 -0.02197 0.00094 0.35571 51 A25 -0.01823 0.07097 0.00344 0.36212 52 A26 -0.02310 -0.00328 -0.00577 0.36485 53 A27 0.00628 -0.01742 0.00747 0.36538 54 A28 0.00456 0.01584 0.00764 0.37766 55 A29 0.00270 0.00163 0.00049 0.38091 56 A30 0.01394 0.00464 0.00907 0.38449 57 A31 -0.00363 -0.00156 0.00416 0.41248 58 A32 0.00564 -0.01595 -0.00468 0.47561 59 A33 -0.03067 -0.00853 -0.01356 0.48105 60 A34 0.02527 0.02490 -0.00504 0.59695 61 A35 -0.02803 -0.02003 -0.00616 0.65304 62 A36 0.06430 0.00905 0.00513 1.14899 63 A37 0.06023 -0.04900 0.00763 1.17796 64 A38 -0.01442 0.00921 0.000001000.00000 65 A39 -0.06065 0.02316 0.000001000.00000 66 A40 0.00739 0.02192 0.000001000.00000 67 A41 -0.02545 -0.03026 0.000001000.00000 68 A42 0.00577 -0.03268 0.000001000.00000 69 A43 0.08608 -0.08409 0.000001000.00000 70 A44 -0.00933 0.03472 0.000001000.00000 71 A45 -0.03309 0.06201 0.000001000.00000 72 A46 -0.01791 0.03302 0.000001000.00000 73 A47 0.00754 -0.01846 0.000001000.00000 74 A48 -0.02450 0.01225 0.000001000.00000 75 A49 0.01702 0.00622 0.000001000.00000 76 A50 0.01095 -0.01034 0.000001000.00000 77 A51 -0.07428 0.06615 0.000001000.00000 78 D1 -0.00417 0.05748 0.000001000.00000 79 D2 0.00817 0.04050 0.000001000.00000 80 D3 0.06616 -0.08206 0.000001000.00000 81 D4 0.07851 -0.09905 0.000001000.00000 82 D5 0.04634 -0.00187 0.000001000.00000 83 D6 0.05868 -0.01885 0.000001000.00000 84 D7 -0.08758 0.08133 0.000001000.00000 85 D8 -0.09465 0.06912 0.000001000.00000 86 D9 -0.09310 0.06623 0.000001000.00000 87 D10 -0.01802 -0.05477 0.000001000.00000 88 D11 -0.02509 -0.06698 0.000001000.00000 89 D12 -0.02355 -0.06987 0.000001000.00000 90 D13 -0.09482 0.01325 0.000001000.00000 91 D14 -0.10190 0.00103 0.000001000.00000 92 D15 -0.10035 -0.00186 0.000001000.00000 93 D16 0.02346 0.00118 0.000001000.00000 94 D17 0.00070 0.00487 0.000001000.00000 95 D18 0.02081 -0.00648 0.000001000.00000 96 D19 0.01877 0.00381 0.000001000.00000 97 D20 -0.00398 0.00750 0.000001000.00000 98 D21 0.01613 -0.00385 0.000001000.00000 99 D22 0.03838 -0.01067 0.000001000.00000 100 D23 0.01563 -0.00698 0.000001000.00000 101 D24 0.03574 -0.01833 0.000001000.00000 102 D25 0.04529 0.02673 0.000001000.00000 103 D26 0.03474 0.04132 0.000001000.00000 104 D27 -0.08388 0.05907 0.000001000.00000 105 D28 -0.09444 0.07367 0.000001000.00000 106 D29 -0.00586 0.04531 0.000001000.00000 107 D30 -0.01642 0.05991 0.000001000.00000 108 D31 0.05302 -0.04113 0.000001000.00000 109 D32 0.05321 -0.03668 0.000001000.00000 110 D33 0.05212 -0.05070 0.000001000.00000 111 D34 -0.07007 -0.00510 0.000001000.00000 112 D35 -0.06988 -0.00065 0.000001000.00000 113 D36 -0.07097 -0.01467 0.000001000.00000 114 D37 -0.01927 -0.04393 0.000001000.00000 115 D38 -0.01908 -0.03948 0.000001000.00000 116 D39 -0.02016 -0.05349 0.000001000.00000 117 D40 0.00875 -0.01701 0.000001000.00000 118 D41 0.01601 -0.00752 0.000001000.00000 119 D42 0.06095 0.00742 0.000001000.00000 120 D43 0.00919 -0.01988 0.000001000.00000 121 D44 0.01644 -0.01039 0.000001000.00000 122 D45 0.06138 0.00455 0.000001000.00000 123 D46 0.00694 0.00627 0.000001000.00000 124 D47 0.01419 0.01575 0.000001000.00000 125 D48 0.05913 0.03070 0.000001000.00000 126 D49 0.02306 0.02050 0.000001000.00000 127 D50 0.01067 0.03675 0.000001000.00000 128 D51 0.03358 0.00678 0.000001000.00000 129 D52 0.02118 0.02303 0.000001000.00000 130 D53 0.08222 -0.00828 0.000001000.00000 131 D54 0.08441 -0.01008 0.000001000.00000 132 D55 0.06797 0.00292 0.000001000.00000 133 D56 0.02911 -0.02898 0.000001000.00000 134 D57 0.03464 -0.00573 0.000001000.00000 135 D58 0.02922 -0.00754 0.000001000.00000 136 D59 0.04389 -0.01584 0.000001000.00000 137 D60 0.04942 0.00742 0.000001000.00000 138 D61 0.04400 0.00561 0.000001000.00000 139 D62 0.02516 -0.02540 0.000001000.00000 140 D63 0.03069 -0.00215 0.000001000.00000 141 D64 0.02527 -0.00396 0.000001000.00000 142 D65 0.14876 -0.01275 0.000001000.00000 143 D66 0.06105 0.01725 0.000001000.00000 144 D67 0.00530 0.01047 0.000001000.00000 145 D68 0.06666 -0.05381 0.000001000.00000 146 D69 0.05266 0.00304 0.000001000.00000 147 D70 -0.00309 -0.00373 0.000001000.00000 148 D71 0.05827 -0.06801 0.000001000.00000 149 D72 0.00127 -0.03241 0.000001000.00000 150 D73 0.00629 -0.02218 0.000001000.00000 151 D74 -0.01341 -0.00463 0.000001000.00000 152 D75 -0.00023 0.02963 0.000001000.00000 153 D76 0.05852 -0.09510 0.000001000.00000 154 D77 -0.02254 -0.02048 0.000001000.00000 155 D78 -0.00936 0.01379 0.000001000.00000 156 D79 0.04940 -0.11094 0.000001000.00000 157 D80 -0.11507 0.04034 0.000001000.00000 158 D81 -0.10190 0.07461 0.000001000.00000 159 D82 -0.04314 -0.05012 0.000001000.00000 160 D83 0.13379 0.04849 0.000001000.00000 161 D84 0.21148 -0.01447 0.000001000.00000 162 D85 0.04220 -0.00016 0.000001000.00000 163 D86 0.03623 -0.00025 0.000001000.00000 164 D87 0.01005 -0.03393 0.000001000.00000 165 D88 0.00408 -0.03402 0.000001000.00000 166 D89 -0.05600 0.10405 0.000001000.00000 167 D90 -0.06197 0.10396 0.000001000.00000 168 D91 -0.00673 0.03967 0.000001000.00000 169 D92 -0.00235 0.03985 0.000001000.00000 RFO step: Lambda0=2.435556076D-03 Lambda=-3.38237998D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.05005588 RMS(Int)= 0.00113842 Iteration 2 RMS(Cart)= 0.00120296 RMS(Int)= 0.00053067 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00053067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69749 -0.01075 0.00000 -0.02979 -0.02913 2.66836 R2 2.09047 0.00097 0.00000 -0.00165 -0.00165 2.08881 R3 2.84585 -0.00420 0.00000 -0.01211 -0.01173 2.83412 R4 3.86198 -0.02768 0.00000 0.05494 0.05507 3.91705 R5 2.65056 -0.01032 0.00000 -0.01635 -0.01686 2.63370 R6 2.07949 0.00109 0.00000 -0.00010 -0.00010 2.07939 R7 2.82275 -0.00312 0.00000 -0.00108 -0.00149 2.82126 R8 5.15502 -0.01619 0.00000 -0.20443 -0.20480 4.95023 R9 2.61759 0.00879 0.00000 0.01650 0.01666 2.63425 R10 2.07465 0.00118 0.00000 0.00112 0.00112 2.07577 R11 2.07466 0.00120 0.00000 0.00070 0.00070 2.07536 R12 2.11107 0.00355 0.00000 0.00425 0.00435 2.11542 R13 2.12169 0.00281 0.00000 0.00320 0.00320 2.12489 R14 2.89139 -0.00059 0.00000 -0.00387 -0.00366 2.88772 R15 8.55189 -0.01068 0.00000 -0.14060 -0.14049 8.41140 R16 2.11355 0.00271 0.00000 0.00465 0.00465 2.11821 R17 2.11455 0.00238 0.00000 0.00303 0.00303 2.11759 R18 2.76040 -0.00317 0.00000 0.00846 0.00834 2.76874 R19 2.68536 0.00031 0.00000 -0.00319 -0.00348 2.68188 R20 2.31265 0.00770 0.00000 -0.00010 -0.00010 2.31255 R21 2.73805 -0.00949 0.00000 -0.03096 -0.03108 2.70697 R22 2.08582 0.00286 0.00000 0.00103 0.00088 2.08670 R23 2.83657 -0.00248 0.00000 -0.00708 -0.00684 2.82974 R24 2.08354 0.00058 0.00000 -0.00257 -0.00257 2.08097 R25 2.64251 -0.00087 0.00000 0.00728 0.00722 2.64974 R26 2.30724 0.00715 0.00000 0.00122 0.00122 2.30846 A1 2.02994 0.00132 0.00000 0.02415 0.02257 2.05251 A2 2.00331 0.00369 0.00000 0.03246 0.03031 2.03362 A3 1.81969 -0.00722 0.00000 -0.06417 -0.06346 1.75623 A4 1.96498 0.00112 0.00000 0.01445 0.01335 1.97833 A5 1.69318 -0.00002 0.00000 0.00499 0.00563 1.69881 A6 1.91602 -0.00076 0.00000 -0.03245 -0.03260 1.88342 A7 2.07006 0.00070 0.00000 0.00771 0.00736 2.07742 A8 2.04162 0.00353 0.00000 0.01270 0.01208 2.05370 A9 1.59365 -0.00872 0.00000 -0.03170 -0.03164 1.56201 A10 2.04013 0.00110 0.00000 0.00080 0.00081 2.04094 A11 1.77014 0.00102 0.00000 -0.02017 -0.02003 1.75011 A12 1.82963 -0.00239 0.00000 0.01267 0.01279 1.84242 A13 2.03879 0.00081 0.00000 0.00923 0.00874 2.04753 A14 2.11270 -0.00052 0.00000 0.00189 0.00208 2.11477 A15 2.13127 -0.00032 0.00000 -0.01160 -0.01143 2.11984 A16 2.03634 0.00029 0.00000 0.00208 0.00266 2.03900 A17 2.11175 -0.00032 0.00000 0.00472 0.00426 2.11601 A18 2.13473 -0.00001 0.00000 -0.00748 -0.00791 2.12682 A19 2.00014 0.00133 0.00000 0.00165 0.00156 2.00170 A20 1.85656 -0.00149 0.00000 0.00028 0.00029 1.85684 A21 1.94178 0.00093 0.00000 0.00811 0.00781 1.94959 A22 1.83296 -0.00009 0.00000 -0.00197 -0.00200 1.83096 A23 1.89427 -0.00068 0.00000 0.00090 0.00130 1.89557 A24 1.93506 -0.00009 0.00000 -0.01030 -0.01034 1.92471 A25 1.17693 -0.00436 0.00000 -0.02371 -0.02404 1.15289 A26 1.97195 0.00110 0.00000 0.00330 0.00355 1.97550 A27 1.88577 -0.00118 0.00000 -0.00846 -0.00821 1.87756 A28 1.90264 0.00043 0.00000 0.00722 0.00680 1.90945 A29 1.91542 -0.00064 0.00000 -0.00169 -0.00205 1.91337 A30 1.91407 -0.00004 0.00000 0.00084 0.00100 1.91506 A31 1.87111 0.00029 0.00000 -0.00153 -0.00147 1.86964 A32 1.91481 0.00097 0.00000 -0.00349 -0.00366 1.91115 A33 2.36903 0.00341 0.00000 0.00400 0.00407 2.37310 A34 1.99869 -0.00439 0.00000 -0.00021 -0.00015 1.99854 A35 1.95823 -0.00594 0.00000 -0.05572 -0.05616 1.90207 A36 1.65810 0.00050 0.00000 0.03897 0.03918 1.69728 A37 1.84216 -0.00191 0.00000 -0.03516 -0.03524 1.80692 A38 1.86863 0.00082 0.00000 0.00180 0.00233 1.87096 A39 2.09912 0.00367 0.00000 0.02734 0.02483 2.12395 A40 1.98824 0.00171 0.00000 0.02129 0.02138 2.00962 A41 1.98704 0.00458 0.00000 -0.01542 -0.01571 1.97132 A42 1.88433 -0.00664 0.00000 -0.02459 -0.02423 1.86010 A43 1.69665 -0.00462 0.00000 -0.03651 -0.03587 1.66078 A44 1.84420 0.00102 0.00000 0.00890 0.00821 1.85241 A45 2.04532 0.00190 0.00000 0.03323 0.03244 2.07776 A46 2.00294 0.00288 0.00000 0.02601 0.02441 2.02735 A47 1.90800 0.00082 0.00000 -0.00419 -0.00380 1.90419 A48 2.34209 0.00317 0.00000 0.01187 0.01167 2.35376 A49 2.03301 -0.00399 0.00000 -0.00759 -0.00780 2.02521 A50 1.88847 -0.00363 0.00000 -0.00318 -0.00335 1.88512 A51 0.52710 -0.00009 0.00000 0.01771 0.01751 0.54462 D1 -3.13263 0.00141 0.00000 0.03879 0.03953 -3.09311 D2 -0.01962 0.00021 0.00000 0.01261 0.01309 -0.00654 D3 0.80418 -0.00609 0.00000 -0.04865 -0.04927 0.75491 D4 -2.36599 -0.00728 0.00000 -0.07483 -0.07571 -2.44170 D5 -1.29243 -0.00230 0.00000 0.01695 0.01726 -1.27517 D6 1.82058 -0.00350 0.00000 -0.00922 -0.00918 1.81140 D7 -0.71293 0.00581 0.00000 0.05360 0.05428 -0.65865 D8 1.40959 0.00488 0.00000 0.04768 0.04825 1.45784 D9 -2.84569 0.00481 0.00000 0.04512 0.04563 -2.80006 D10 -3.08856 -0.00144 0.00000 -0.03457 -0.03455 -3.12310 D11 -0.96603 -0.00237 0.00000 -0.04049 -0.04058 -1.00661 D12 1.06187 -0.00244 0.00000 -0.04306 -0.04320 1.01867 D13 1.32951 -0.00156 0.00000 -0.03014 -0.02992 1.29959 D14 -2.83115 -0.00248 0.00000 -0.03606 -0.03595 -2.86711 D15 -0.80325 -0.00255 0.00000 -0.03863 -0.03858 -0.84182 D16 0.95664 0.00060 0.00000 -0.01095 -0.00984 0.94680 D17 2.99832 0.00018 0.00000 -0.02524 -0.02412 2.97420 D18 -1.20791 -0.00085 0.00000 -0.02070 -0.01967 -1.22759 D19 3.04180 -0.00005 0.00000 -0.00157 -0.00129 3.04052 D20 -1.19970 -0.00047 0.00000 -0.01587 -0.01556 -1.21526 D21 0.87725 -0.00150 0.00000 -0.01132 -0.01111 0.86613 D22 -1.19771 0.00093 0.00000 0.00635 0.00561 -1.19210 D23 0.84397 0.00051 0.00000 -0.00795 -0.00866 0.83530 D24 2.92092 -0.00052 0.00000 -0.00340 -0.00422 2.91670 D25 2.93921 -0.00299 0.00000 -0.00065 -0.00079 2.93842 D26 -0.17166 -0.00198 0.00000 0.01695 0.01680 -0.15486 D27 -0.74634 0.00745 0.00000 0.03971 0.03976 -0.70658 D28 2.42598 0.00846 0.00000 0.05731 0.05734 2.48332 D29 1.12801 0.00067 0.00000 0.03931 0.03915 1.16717 D30 -1.98285 0.00168 0.00000 0.05691 0.05674 -1.92611 D31 2.92474 -0.00571 0.00000 -0.02048 -0.02031 2.90443 D32 -1.34139 -0.00607 0.00000 -0.02182 -0.02173 -1.36312 D33 0.76774 -0.00658 0.00000 -0.02952 -0.02967 0.73808 D34 -0.75139 0.00441 0.00000 0.02127 0.02135 -0.73003 D35 1.26567 0.00405 0.00000 0.01994 0.01994 1.28561 D36 -2.90838 0.00354 0.00000 0.01224 0.01200 -2.89638 D37 1.19194 0.00464 0.00000 0.00525 0.00555 1.19749 D38 -3.07419 0.00428 0.00000 0.00391 0.00413 -3.07006 D39 -0.96506 0.00377 0.00000 -0.00379 -0.00380 -0.96886 D40 -3.05447 -0.00226 0.00000 -0.02869 -0.02708 -3.08155 D41 -1.12197 -0.00259 0.00000 -0.02221 -0.02166 -1.14362 D42 0.91200 -0.00105 0.00000 0.00596 0.00573 0.91772 D43 1.14216 -0.00099 0.00000 -0.02601 -0.02520 1.11696 D44 3.07466 -0.00132 0.00000 -0.01953 -0.01978 3.05488 D45 -1.17457 0.00022 0.00000 0.00863 0.00761 -1.16696 D46 -0.98822 -0.00169 0.00000 -0.02317 -0.02234 -1.01056 D47 0.94428 -0.00202 0.00000 -0.01669 -0.01692 0.92737 D48 2.97825 -0.00048 0.00000 0.01147 0.01047 2.98872 D49 -0.06811 -0.00076 0.00000 0.00562 0.00528 -0.06283 D50 3.10247 0.00046 0.00000 0.03195 0.03167 3.13415 D51 3.04240 -0.00178 0.00000 -0.01192 -0.01211 3.03030 D52 -0.07020 -0.00056 0.00000 0.01441 0.01429 -0.05591 D53 -0.65035 -0.00187 0.00000 0.02635 0.02664 -0.62371 D54 -2.68103 -0.00070 0.00000 0.02641 0.02676 -2.65427 D55 1.53184 -0.00021 0.00000 0.03898 0.03919 1.57103 D56 -0.03877 -0.00015 0.00000 -0.02099 -0.02048 -0.05925 D57 -2.14449 0.00106 0.00000 -0.01121 -0.01094 -2.15543 D58 2.08758 0.00112 0.00000 -0.00885 -0.00854 2.07904 D59 -2.25494 -0.00202 0.00000 -0.02956 -0.02911 -2.28405 D60 1.92252 -0.00081 0.00000 -0.01978 -0.01957 1.90295 D61 -0.12860 -0.00076 0.00000 -0.01742 -0.01717 -0.14576 D62 2.02360 -0.00147 0.00000 -0.02208 -0.02185 2.00175 D63 -0.08212 -0.00026 0.00000 -0.01231 -0.01231 -0.09443 D64 -2.13324 -0.00020 0.00000 -0.00995 -0.00990 -2.14314 D65 -2.03132 0.00340 0.00000 0.02121 0.02038 -2.01094 D66 1.77242 -0.00047 0.00000 0.03033 0.03019 1.80261 D67 -0.02406 0.00098 0.00000 0.00722 0.00721 -0.01684 D68 -2.32935 -0.00589 0.00000 -0.05219 -0.05323 -2.38258 D69 -1.32639 -0.00015 0.00000 0.02053 0.02068 -1.30571 D70 -3.12286 0.00131 0.00000 -0.00259 -0.00230 -3.12516 D71 0.85503 -0.00556 0.00000 -0.06199 -0.06274 0.79229 D72 0.00329 -0.00126 0.00000 -0.01307 -0.01321 -0.00992 D73 3.11206 -0.00133 0.00000 -0.00541 -0.00580 3.10626 D74 0.09019 0.00070 0.00000 0.01274 0.01327 0.10346 D75 -1.97465 0.00563 0.00000 0.04568 0.04613 -1.92852 D76 2.05225 -0.00070 0.00000 -0.02388 -0.02386 2.02839 D77 2.09839 -0.00529 0.00000 -0.03183 -0.03155 2.06684 D78 0.03355 -0.00035 0.00000 0.00112 0.00131 0.03486 D79 -2.22273 -0.00669 0.00000 -0.06845 -0.06869 -2.29142 D80 -1.82027 0.00217 0.00000 0.02733 0.02701 -1.79326 D81 2.39808 0.00711 0.00000 0.06028 0.05987 2.45795 D82 0.14180 0.00077 0.00000 -0.00928 -0.01013 0.13167 D83 -1.96487 0.00844 0.00000 0.09899 0.09975 -1.86512 D84 2.06525 0.00142 0.00000 0.04391 0.04286 2.10811 D85 -2.16493 -0.00284 0.00000 0.01729 0.01727 -2.14766 D86 0.99191 -0.00295 0.00000 0.00953 0.00958 1.00149 D87 -0.03275 -0.00042 0.00000 -0.00909 -0.00939 -0.04214 D88 3.12410 -0.00054 0.00000 -0.01685 -0.01709 3.10701 D89 2.24815 0.00519 0.00000 0.06298 0.06322 2.31137 D90 -0.87819 0.00508 0.00000 0.05522 0.05552 -0.82267 D91 0.01831 0.00098 0.00000 0.01339 0.01366 0.03197 D92 -3.13550 0.00113 0.00000 0.01979 0.01992 -3.11558 Item Value Threshold Converged? Maximum Force 0.027684 0.000450 NO RMS Force 0.004331 0.000300 NO Maximum Displacement 0.225764 0.001800 NO RMS Displacement 0.050492 0.001200 NO Predicted change in Energy=-1.350691D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181901 -1.284145 0.009678 2 6 0 -1.403665 1.367317 0.254922 3 6 0 -2.276860 0.741198 -0.632706 4 6 0 -2.196414 -0.646524 -0.737342 5 1 0 -1.076364 -2.378955 -0.100126 6 1 0 -1.304112 2.462698 0.222664 7 1 0 -2.967131 1.324125 -1.257455 8 1 0 -2.853210 -1.216288 -1.408241 9 6 0 -1.158577 0.704366 1.569955 10 1 0 -0.284444 1.107706 2.141213 11 1 0 -2.053414 0.932004 2.211690 12 6 0 -0.986511 -0.806391 1.417810 13 1 0 -1.734361 -1.337317 2.062225 14 1 0 0.031308 -1.109063 1.775767 15 6 0 1.858928 1.090398 -0.630612 16 6 0 0.609234 0.670132 -1.269610 17 6 0 0.494170 -0.745666 -1.084572 18 6 0 1.683993 -1.157470 -0.273992 19 8 0 2.492625 -0.035432 -0.043221 20 1 0 0.316181 1.038059 -2.268649 21 1 0 0.254299 -1.380474 -1.951825 22 8 0 2.449510 2.149290 -0.464701 23 8 0 2.081810 -2.211409 0.198466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.671998 0.000000 3 C 2.390315 1.393693 0.000000 4 C 1.412033 2.380882 1.393985 0.000000 5 H 1.105353 3.777266 3.385290 2.159137 0.000000 6 H 3.754880 1.100368 2.154404 3.374178 4.857743 7 H 3.405252 2.175678 1.098448 2.178986 4.315925 8 H 2.192801 3.397397 2.182976 1.098233 2.494021 9 C 2.527683 1.492944 2.470552 2.868036 3.507535 10 H 3.327134 2.208653 3.434920 3.875440 4.219899 11 H 3.243409 2.107276 2.859532 3.347983 4.154704 12 C 1.499754 2.500267 2.874830 2.476713 2.187501 13 H 2.126261 3.269671 3.446329 2.920319 2.488720 14 H 2.149791 3.241077 3.814689 3.390045 2.521614 15 C 3.910890 3.391956 4.150505 4.412945 4.575343 16 C 2.943457 2.619548 2.956390 3.144607 3.675033 17 C 2.072813 3.140179 3.177036 2.714708 2.470495 18 C 2.882683 4.023423 4.407037 3.941233 3.023546 19 O 3.881265 4.151828 4.868125 4.779365 4.270015 20 H 3.581571 3.071595 3.080309 3.390554 4.279913 21 H 2.432991 3.894732 3.556450 2.831898 2.489261 22 O 5.020025 3.997037 4.934524 5.429137 5.750627 23 O 3.398127 4.995899 5.329798 4.650570 3.176680 6 7 8 9 10 6 H 0.000000 7 H 2.500546 0.000000 8 H 4.312133 2.547432 0.000000 9 C 2.219933 3.413094 3.928147 0.000000 10 H 2.560577 4.335272 4.959650 1.119432 0.000000 11 H 2.619294 3.608822 4.284708 1.124445 1.779071 12 C 3.495166 3.952087 3.411619 1.528117 2.163326 13 H 4.243726 4.429816 3.648370 2.177689 2.843701 14 H 4.117396 4.910343 4.297656 2.178695 2.268770 15 C 3.551916 4.872207 5.303749 3.754577 3.503906 16 C 3.016798 3.635690 3.945417 3.345065 3.553005 17 C 3.903368 4.036648 3.395762 3.446836 3.800910 18 C 4.720281 5.362692 4.677199 3.866106 3.852140 19 O 4.552643 5.756014 5.642309 4.059670 3.713574 20 H 3.295692 3.447388 3.983393 4.125669 4.451122 21 H 4.682629 4.263169 3.158964 4.329632 4.820191 22 O 3.828887 5.536186 6.351081 4.387018 3.917932 23 O 5.771684 6.333365 5.284525 4.569775 4.515523 11 12 13 14 15 11 H 0.000000 12 C 2.188731 0.000000 13 H 2.296509 1.120907 0.000000 14 H 2.949923 1.120580 1.803259 0.000000 15 C 4.838407 3.986272 5.104595 3.737443 0.000000 16 C 4.390640 3.456696 4.541301 3.574053 1.465154 17 C 4.491114 2.908267 3.901119 2.920246 2.332332 18 C 4.951033 3.180730 4.144321 2.633481 2.282693 19 O 5.165949 3.851413 4.898491 3.243376 1.419187 20 H 5.069484 4.323076 5.348234 4.587874 2.250772 21 H 5.292254 3.636430 4.479869 3.744107 3.228877 22 O 5.377842 4.907764 6.003879 4.635113 1.223751 23 O 5.570834 3.588241 4.335988 2.812047 3.411594 16 17 18 19 20 16 C 0.000000 17 C 1.432467 0.000000 18 C 2.342326 1.497432 0.000000 19 O 2.355634 2.362767 1.402180 0.000000 20 H 1.104233 2.148347 3.266484 3.292693 0.000000 21 H 2.190064 1.101203 2.215600 3.234503 2.439981 22 O 2.494475 3.548009 3.399566 2.225425 3.006686 23 O 3.553450 2.513004 1.221582 2.227568 4.445576 21 22 23 21 H 0.000000 22 O 4.414717 0.000000 23 O 2.941769 4.426138 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 -1.383795 -1.223465 -0.253154 2 6 0 -1.600542 1.371480 0.345892 3 6 0 -2.357576 0.907186 -0.728217 4 6 0 -2.282564 -0.453197 -1.023048 5 1 0 -1.279328 -2.294169 -0.507091 6 1 0 -1.483015 2.456433 0.486870 7 1 0 -2.951774 1.595406 -1.344552 8 1 0 -2.852876 -0.899709 -1.848571 9 6 0 -1.539537 0.519806 1.570560 10 1 0 -0.742902 0.808916 2.301940 11 1 0 -2.507942 0.682148 2.118477 12 6 0 -1.369098 -0.958451 1.222927 13 1 0 -2.202273 -1.551612 1.681633 14 1 0 -0.411377 -1.341882 1.660476 15 6 0 1.746239 1.118791 -0.144590 16 6 0 0.586035 0.834745 -0.993073 17 6 0 0.428752 -0.588503 -1.032931 18 6 0 1.495934 -1.150137 -0.145243 19 8 0 2.282042 -0.099304 0.348614 20 1 0 0.431961 1.350962 -1.956977 21 1 0 0.296679 -1.084751 -2.007067 22 8 0 2.323909 2.123471 0.248453 23 8 0 1.814017 -2.273075 0.215448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2169987 0.7381320 0.5968980 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.5730607577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000561 -0.005727 0.002107 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6823647. 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. Inv3: Mode=1 IEnd= 10024752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1805 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1802. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-10 for 1764 1763. Iteration 2 A*A^-1 deviation from unit magnitude is 7.11D-15 for 465. Iteration 2 A*A^-1 deviation from orthogonality is 8.06D-15 for 1685 466. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 181. Iteration 2 A^-1*A deviation from orthogonality is 4.67D-16 for 1712 423. Error on total polarization charges = -0.00034 SCF Done: E(RAM1) = -0.281902737626E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8864255. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.87D-01 Max=7.20D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.69D-02 Max=7.69D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.15D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.62D-03 Max=2.51D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.36D-04 Max=6.25D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.94D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.56D-05 Max=2.27D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.83D-06 Max=4.48D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=4.46D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=6.49D-08 Max=4.94D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=9.77D-09 Max=4.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 168.50 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.004716388 -0.007242088 -0.000036452 2 6 -0.013347268 0.005322478 0.004092350 3 6 0.008548149 0.003776827 0.002764076 4 6 0.007163727 -0.002776912 0.004241787 5 1 0.003445949 -0.000185588 -0.002045618 6 1 0.006835615 0.000140757 -0.001425148 7 1 0.003386822 0.000697145 -0.004507773 8 1 0.003038843 0.000393840 -0.004620783 9 6 0.011723373 -0.007835353 -0.011117481 10 1 0.002163401 0.004191058 -0.004783223 11 1 -0.002591868 -0.000073245 -0.000327069 12 6 0.008475384 0.006768207 -0.006811919 13 1 -0.001234528 -0.000743420 0.001019327 14 1 0.001318419 -0.000496391 0.000520808 15 6 -0.014713328 0.003167634 0.005820487 16 6 -0.003466868 -0.026786233 -0.007317689 17 6 -0.001514158 0.008976641 -0.001965325 18 6 -0.010402319 0.003863975 0.002741776 19 8 0.002295461 -0.000453280 0.002534113 20 1 -0.007018078 0.013597497 0.014537037 21 1 -0.007796753 -0.004250342 0.004778582 22 8 0.004906022 0.002984482 0.000017112 23 8 0.003500392 -0.003037689 0.001891023 ------------------------------------------------------------------- Cartesian Forces: Max 0.026786233 RMS 0.006615253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017744908 RMS 0.003227183 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 --- -0.07777 -0.00897 0.00102 0.00174 0.00724 Eigenvalues --- 0.00753 0.00952 0.01051 0.01159 0.01356 Eigenvalues --- 0.01677 0.01810 0.02377 0.02580 0.02651 Eigenvalues --- 0.02970 0.02981 0.03146 0.03223 0.03477 Eigenvalues --- 0.03609 0.03809 0.03894 0.04308 0.04384 Eigenvalues --- 0.04717 0.05008 0.05362 0.06213 0.07726 Eigenvalues --- 0.08130 0.08733 0.10615 0.10946 0.11178 Eigenvalues --- 0.11911 0.14059 0.15831 0.16428 0.23317 Eigenvalues --- 0.25773 0.30279 0.30669 0.31724 0.32108 Eigenvalues --- 0.32274 0.34608 0.34763 0.35339 0.35644 Eigenvalues --- 0.36267 0.36676 0.37104 0.38070 0.38211 Eigenvalues --- 0.39014 0.41448 0.48708 0.50252 0.60207 Eigenvalues --- 0.65723 1.15071 1.174451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 R1 D79 1 0.69862 0.46647 -0.14543 -0.13840 -0.11527 R9 R15 D90 D89 D4 1 0.11436 0.11036 0.10617 0.10533 -0.10168 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05398 -0.13840 -0.00845 -0.07777 2 R2 -0.00566 -0.00799 -0.00849 -0.00897 3 R3 0.03794 -0.02014 0.00150 0.00102 4 R4 -0.34762 0.69862 -0.00190 0.00174 5 R5 0.05855 -0.10012 0.00460 0.00724 6 R6 -0.00337 -0.00093 -0.00853 0.00753 7 R7 0.03427 -0.00304 0.00669 0.00952 8 R8 -0.62763 0.46647 0.00151 0.01051 9 R9 -0.03173 0.11436 0.00559 0.01159 10 R10 -0.00551 -0.00257 -0.00084 0.01356 11 R11 -0.00541 -0.00107 0.01132 0.01677 12 R12 0.00693 -0.00820 -0.00070 0.01810 13 R13 -0.01431 -0.00304 -0.00340 0.02377 14 R14 0.02151 0.00011 -0.00621 0.02580 15 R15 -0.27759 0.11036 0.00292 0.02651 16 R16 -0.01243 0.00122 0.00178 0.02970 17 R17 -0.01149 0.00013 0.00723 0.02981 18 R18 0.02722 0.04673 0.00062 0.03146 19 R19 -0.01662 -0.01438 -0.00313 0.03223 20 R20 -0.01203 -0.01309 -0.00654 0.03477 21 R21 0.05783 -0.14543 -0.00663 0.03609 22 R22 0.00708 -0.00982 -0.00104 0.03809 23 R23 0.01386 0.00086 -0.00198 0.03894 24 R24 -0.00272 -0.01226 -0.00739 0.04308 25 R25 -0.00791 0.01399 -0.00094 0.04384 26 R26 -0.01103 -0.00777 0.00789 0.04717 27 A1 -0.02256 0.02281 -0.02190 0.05008 28 A2 -0.02536 0.05830 -0.01160 0.05362 29 A3 0.00249 -0.04986 -0.00334 0.06213 30 A4 -0.01581 0.01458 -0.00096 0.07726 31 A5 0.05657 -0.03149 0.00461 0.08130 32 A6 0.03645 -0.06127 0.00174 0.08733 33 A7 -0.01389 0.00682 0.00377 0.10615 34 A8 -0.02428 0.02552 -0.00002 0.10946 35 A9 0.05275 -0.00596 -0.00008 0.11178 36 A10 -0.02633 -0.00842 -0.00062 0.11911 37 A11 0.03220 -0.01783 -0.00057 0.14059 38 A12 0.04614 -0.02229 -0.00268 0.15831 39 A13 -0.01778 0.00594 0.00551 0.16428 40 A14 0.00331 0.02419 -0.00315 0.23317 41 A15 0.01509 -0.03049 0.00256 0.25773 42 A16 -0.01181 0.00802 0.00205 0.30279 43 A17 0.00142 0.02395 -0.00204 0.30669 44 A18 0.01131 -0.03246 0.00052 0.31724 45 A19 -0.01513 -0.02792 -0.00152 0.32108 46 A20 0.00135 0.00305 -0.00251 0.32274 47 A21 -0.01406 0.01692 0.00309 0.34608 48 A22 0.00663 0.01266 0.00284 0.34763 49 A23 0.01560 0.01496 0.00077 0.35339 50 A24 0.00728 -0.02139 0.00034 0.35644 51 A25 -0.01185 0.07433 0.00097 0.36267 52 A26 -0.02355 0.00001 0.00204 0.36676 53 A27 0.00832 -0.01660 -0.00356 0.37104 54 A28 0.00252 0.01245 0.00248 0.38070 55 A29 0.00326 -0.00199 0.00311 0.38211 56 A30 0.01349 0.00614 0.00726 0.39014 57 A31 -0.00322 -0.00044 0.00299 0.41448 58 A32 0.00474 -0.01600 0.00834 0.48708 59 A33 -0.03188 -0.00657 0.00004 0.50252 60 A34 0.02729 0.02278 -0.00193 0.60207 61 A35 -0.01624 -0.01769 -0.00413 0.65723 62 A36 0.05844 -0.00393 0.00295 1.15071 63 A37 0.06545 -0.04758 0.00512 1.17445 64 A38 -0.01283 0.01098 0.000001000.00000 65 A39 -0.06558 0.01704 0.000001000.00000 66 A40 0.00288 0.02848 0.000001000.00000 67 A41 -0.02060 -0.02074 0.000001000.00000 68 A42 0.01232 -0.03581 0.000001000.00000 69 A43 0.09348 -0.08647 0.000001000.00000 70 A44 -0.01272 0.03150 0.000001000.00000 71 A45 -0.03863 0.05732 0.000001000.00000 72 A46 -0.02033 0.02830 0.000001000.00000 73 A47 0.00847 -0.01720 0.000001000.00000 74 A48 -0.02816 0.01059 0.000001000.00000 75 A49 0.01971 0.00660 0.000001000.00000 76 A50 0.01294 -0.01063 0.000001000.00000 77 A51 -0.07765 0.06904 0.000001000.00000 78 D1 -0.01417 0.04777 0.000001000.00000 79 D2 0.00479 0.03687 0.000001000.00000 80 D3 0.08044 -0.09078 0.000001000.00000 81 D4 0.09940 -0.10168 0.000001000.00000 82 D5 0.04638 -0.01103 0.000001000.00000 83 D6 0.06534 -0.02193 0.000001000.00000 84 D7 -0.10296 0.08870 0.000001000.00000 85 D8 -0.10794 0.07469 0.000001000.00000 86 D9 -0.10588 0.07162 0.000001000.00000 87 D10 -0.00984 -0.04636 0.000001000.00000 88 D11 -0.01481 -0.06037 0.000001000.00000 89 D12 -0.01275 -0.06344 0.000001000.00000 90 D13 -0.08942 0.01765 0.000001000.00000 91 D14 -0.09440 0.00364 0.000001000.00000 92 D15 -0.09234 0.00058 0.000001000.00000 93 D16 0.02670 0.00246 0.000001000.00000 94 D17 0.00777 0.00733 0.000001000.00000 95 D18 0.02580 -0.00572 0.000001000.00000 96 D19 0.02011 0.00444 0.000001000.00000 97 D20 0.00119 0.00931 0.000001000.00000 98 D21 0.01922 -0.00374 0.000001000.00000 99 D22 0.03859 -0.01234 0.000001000.00000 100 D23 0.01967 -0.00747 0.000001000.00000 101 D24 0.03770 -0.02052 0.000001000.00000 102 D25 0.04733 0.02246 0.000001000.00000 103 D26 0.03249 0.03163 0.000001000.00000 104 D27 -0.09564 0.07031 0.000001000.00000 105 D28 -0.11048 0.07948 0.000001000.00000 106 D29 -0.01798 0.04560 0.000001000.00000 107 D30 -0.03282 0.05477 0.000001000.00000 108 D31 0.05925 -0.04989 0.000001000.00000 109 D32 0.06002 -0.04757 0.000001000.00000 110 D33 0.06168 -0.06202 0.000001000.00000 111 D34 -0.07713 0.00110 0.000001000.00000 112 D35 -0.07636 0.00341 0.000001000.00000 113 D36 -0.07470 -0.01103 0.000001000.00000 114 D37 -0.02076 -0.03920 0.000001000.00000 115 D38 -0.01999 -0.03689 0.000001000.00000 116 D39 -0.01833 -0.05133 0.000001000.00000 117 D40 0.01566 -0.01323 0.000001000.00000 118 D41 0.02170 -0.00764 0.000001000.00000 119 D42 0.06252 0.00835 0.000001000.00000 120 D43 0.01615 -0.01733 0.000001000.00000 121 D44 0.02218 -0.01174 0.000001000.00000 122 D45 0.06300 0.00425 0.000001000.00000 123 D46 0.01327 0.00848 0.000001000.00000 124 D47 0.01931 0.01407 0.000001000.00000 125 D48 0.06013 0.03006 0.000001000.00000 126 D49 0.02265 0.01641 0.000001000.00000 127 D50 0.00391 0.02546 0.000001000.00000 128 D51 0.03719 0.00883 0.000001000.00000 129 D52 0.01844 0.01787 0.000001000.00000 130 D53 0.07847 -0.01766 0.000001000.00000 131 D54 0.08049 -0.01489 0.000001000.00000 132 D55 0.06111 -0.00388 0.000001000.00000 133 D56 0.03419 -0.02405 0.000001000.00000 134 D57 0.03686 -0.00154 0.000001000.00000 135 D58 0.03093 -0.00344 0.000001000.00000 136 D59 0.05226 -0.01146 0.000001000.00000 137 D60 0.05493 0.01106 0.000001000.00000 138 D61 0.04901 0.00916 0.000001000.00000 139 D62 0.03171 -0.02344 0.000001000.00000 140 D63 0.03439 -0.00092 0.000001000.00000 141 D64 0.02846 -0.00282 0.000001000.00000 142 D65 0.15027 -0.01393 0.000001000.00000 143 D66 0.05760 0.00634 0.000001000.00000 144 D67 0.00355 0.01323 0.000001000.00000 145 D68 0.08459 -0.06346 0.000001000.00000 146 D69 0.05034 -0.00308 0.000001000.00000 147 D70 -0.00370 0.00381 0.000001000.00000 148 D71 0.07733 -0.07289 0.000001000.00000 149 D72 0.00502 -0.03421 0.000001000.00000 150 D73 0.00941 -0.02745 0.000001000.00000 151 D74 -0.01599 -0.00561 0.000001000.00000 152 D75 -0.01207 0.02936 0.000001000.00000 153 D76 0.06652 -0.09756 0.000001000.00000 154 D77 -0.01429 -0.02332 0.000001000.00000 155 D78 -0.01036 0.01165 0.000001000.00000 156 D79 0.06822 -0.11527 0.000001000.00000 157 D80 -0.12310 0.04255 0.000001000.00000 158 D81 -0.11917 0.07752 0.000001000.00000 159 D82 -0.04059 -0.04940 0.000001000.00000 160 D83 0.11266 0.04543 0.000001000.00000 161 D84 0.20911 -0.02940 0.000001000.00000 162 D85 0.03770 -0.00672 0.000001000.00000 163 D86 0.03323 -0.00587 0.000001000.00000 164 D87 0.01349 -0.03289 0.000001000.00000 165 D88 0.00902 -0.03205 0.000001000.00000 166 D89 -0.07245 0.10533 0.000001000.00000 167 D90 -0.07693 0.10617 0.000001000.00000 168 D91 -0.01089 0.04002 0.000001000.00000 169 D92 -0.00759 0.03940 0.000001000.00000 RFO step: Lambda0=9.069804931D-04 Lambda=-2.66830291D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.04574450 RMS(Int)= 0.00121047 Iteration 2 RMS(Cart)= 0.00151605 RMS(Int)= 0.00042106 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00042106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66836 -0.00597 0.00000 -0.01853 -0.01805 2.65030 R2 2.08881 0.00071 0.00000 -0.00194 -0.00194 2.08687 R3 2.83412 -0.00250 0.00000 -0.00847 -0.00813 2.82600 R4 3.91705 -0.01774 0.00000 0.06737 0.06749 3.98454 R5 2.63370 -0.00561 0.00000 -0.00707 -0.00747 2.62623 R6 2.07939 0.00080 0.00000 -0.00019 -0.00019 2.07920 R7 2.82126 -0.00191 0.00000 0.00000 -0.00030 2.82095 R8 4.95023 -0.01427 0.00000 -0.21134 -0.21163 4.73860 R9 2.63425 0.00552 0.00000 0.00919 0.00928 2.64353 R10 2.07577 0.00081 0.00000 0.00080 0.00080 2.07657 R11 2.07536 0.00080 0.00000 0.00039 0.00039 2.07575 R12 2.11542 0.00221 0.00000 0.00283 0.00295 2.11837 R13 2.12489 0.00186 0.00000 0.00222 0.00222 2.12711 R14 2.88772 -0.00035 0.00000 -0.00276 -0.00255 2.88517 R15 8.41140 -0.01001 0.00000 -0.15109 -0.15105 8.26036 R16 2.11821 0.00176 0.00000 0.00319 0.00319 2.12140 R17 2.11759 0.00150 0.00000 0.00190 0.00190 2.11949 R18 2.76874 -0.00202 0.00000 0.00792 0.00780 2.77655 R19 2.68188 0.00056 0.00000 -0.00316 -0.00339 2.67849 R20 2.31255 0.00495 0.00000 -0.00042 -0.00042 2.31213 R21 2.70697 -0.00501 0.00000 -0.01867 -0.01879 2.68818 R22 2.08670 0.00166 0.00000 0.00004 -0.00005 2.08664 R23 2.82974 -0.00154 0.00000 -0.00665 -0.00645 2.82329 R24 2.08097 0.00039 0.00000 -0.00312 -0.00312 2.07786 R25 2.64974 -0.00031 0.00000 0.00624 0.00621 2.65595 R26 2.30846 0.00449 0.00000 0.00071 0.00071 2.30917 A1 2.05251 0.00109 0.00000 0.01834 0.01725 2.06976 A2 2.03362 0.00266 0.00000 0.02325 0.02155 2.05517 A3 1.75623 -0.00577 0.00000 -0.05129 -0.05075 1.70548 A4 1.97833 0.00083 0.00000 0.01203 0.01129 1.98962 A5 1.69881 0.00021 0.00000 0.00762 0.00803 1.70684 A6 1.88342 -0.00114 0.00000 -0.03417 -0.03436 1.84906 A7 2.07742 0.00062 0.00000 0.00663 0.00646 2.08388 A8 2.05370 0.00240 0.00000 0.00651 0.00615 2.05985 A9 1.56201 -0.00642 0.00000 -0.01817 -0.01813 1.54387 A10 2.04094 0.00069 0.00000 0.00019 0.00027 2.04121 A11 1.75011 0.00031 0.00000 -0.02230 -0.02215 1.72797 A12 1.84242 -0.00145 0.00000 0.01410 0.01408 1.85650 A13 2.04753 0.00062 0.00000 0.00654 0.00627 2.05381 A14 2.11477 -0.00026 0.00000 0.00028 0.00036 2.11514 A15 2.11984 -0.00041 0.00000 -0.00755 -0.00750 2.11234 A16 2.03900 0.00031 0.00000 0.00278 0.00333 2.04233 A17 2.11601 -0.00014 0.00000 0.00220 0.00177 2.11778 A18 2.12682 -0.00024 0.00000 -0.00620 -0.00659 2.12023 A19 2.00170 0.00080 0.00000 0.00057 0.00047 2.00217 A20 1.85684 -0.00101 0.00000 0.00037 0.00037 1.85722 A21 1.94959 0.00090 0.00000 0.00673 0.00654 1.95613 A22 1.83096 -0.00008 0.00000 -0.00150 -0.00151 1.82945 A23 1.89557 -0.00040 0.00000 0.00097 0.00128 1.89685 A24 1.92471 -0.00034 0.00000 -0.00831 -0.00835 1.91636 A25 1.15289 -0.00324 0.00000 -0.02009 -0.02046 1.13243 A26 1.97550 0.00082 0.00000 0.00227 0.00259 1.97809 A27 1.87756 -0.00084 0.00000 -0.00542 -0.00526 1.87230 A28 1.90945 0.00036 0.00000 0.00544 0.00508 1.91453 A29 1.91337 -0.00055 0.00000 -0.00123 -0.00153 1.91184 A30 1.91506 0.00004 0.00000 0.00063 0.00071 1.91577 A31 1.86964 0.00012 0.00000 -0.00203 -0.00197 1.86767 A32 1.91115 0.00051 0.00000 -0.00271 -0.00287 1.90828 A33 2.37310 0.00224 0.00000 0.00151 0.00158 2.37468 A34 1.99854 -0.00275 0.00000 0.00138 0.00144 1.99998 A35 1.90207 -0.00507 0.00000 -0.04884 -0.04918 1.85289 A36 1.69728 0.00114 0.00000 0.04049 0.04059 1.73787 A37 1.80692 -0.00211 0.00000 -0.03502 -0.03525 1.77167 A38 1.87096 0.00048 0.00000 0.00043 0.00092 1.87188 A39 2.12395 0.00264 0.00000 0.01809 0.01588 2.13983 A40 2.00962 0.00173 0.00000 0.02129 0.02158 2.03120 A41 1.97132 0.00253 0.00000 -0.02124 -0.02141 1.94991 A42 1.86010 -0.00465 0.00000 -0.01473 -0.01454 1.84556 A43 1.66078 -0.00359 0.00000 -0.03120 -0.03063 1.63015 A44 1.85241 0.00065 0.00000 0.00628 0.00568 1.85809 A45 2.07776 0.00189 0.00000 0.02887 0.02812 2.10588 A46 2.02735 0.00209 0.00000 0.02064 0.01950 2.04686 A47 1.90419 0.00040 0.00000 -0.00265 -0.00232 1.90187 A48 2.35376 0.00219 0.00000 0.00855 0.00838 2.36214 A49 2.02521 -0.00259 0.00000 -0.00587 -0.00604 2.01917 A50 1.88512 -0.00205 0.00000 -0.00167 -0.00179 1.88333 A51 0.54462 0.00041 0.00000 0.01616 0.01598 0.56060 D1 -3.09311 0.00158 0.00000 0.03843 0.03886 -3.05425 D2 -0.00654 0.00016 0.00000 0.01369 0.01393 0.00740 D3 0.75491 -0.00511 0.00000 -0.04068 -0.04110 0.71381 D4 -2.44170 -0.00653 0.00000 -0.06542 -0.06602 -2.50772 D5 -1.27517 -0.00120 0.00000 0.02327 0.02349 -1.25168 D6 1.81140 -0.00262 0.00000 -0.00147 -0.00143 1.80997 D7 -0.65865 0.00505 0.00000 0.04523 0.04566 -0.61299 D8 1.45784 0.00429 0.00000 0.04136 0.04173 1.49957 D9 -2.80006 0.00417 0.00000 0.03885 0.03916 -2.76090 D10 -3.12310 -0.00142 0.00000 -0.03284 -0.03284 3.12724 D11 -1.00661 -0.00218 0.00000 -0.03671 -0.03678 -1.04339 D12 1.01867 -0.00230 0.00000 -0.03923 -0.03935 0.97933 D13 1.29959 -0.00144 0.00000 -0.02879 -0.02857 1.27102 D14 -2.86711 -0.00220 0.00000 -0.03266 -0.03250 -2.89961 D15 -0.84182 -0.00232 0.00000 -0.03517 -0.03507 -0.87689 D16 0.94680 0.00029 0.00000 -0.01135 -0.01032 0.93648 D17 2.97420 -0.00043 0.00000 -0.02430 -0.02332 2.95089 D18 -1.22759 -0.00084 0.00000 -0.01826 -0.01754 -1.24512 D19 3.04052 0.00002 0.00000 -0.00305 -0.00277 3.03774 D20 -1.21526 -0.00071 0.00000 -0.01600 -0.01577 -1.23103 D21 0.86613 -0.00112 0.00000 -0.00996 -0.00999 0.85614 D22 -1.19210 0.00066 0.00000 0.00273 0.00223 -1.18988 D23 0.83530 -0.00006 0.00000 -0.01023 -0.01077 0.82453 D24 2.91670 -0.00047 0.00000 -0.00419 -0.00499 2.91171 D25 2.93842 -0.00203 0.00000 0.00054 0.00045 2.93886 D26 -0.15486 -0.00098 0.00000 0.01780 0.01768 -0.13718 D27 -0.70658 0.00596 0.00000 0.02858 0.02856 -0.67802 D28 2.48332 0.00700 0.00000 0.04583 0.04579 2.52912 D29 1.16717 0.00117 0.00000 0.03572 0.03559 1.20276 D30 -1.92611 0.00222 0.00000 0.05297 0.05282 -1.87329 D31 2.90443 -0.00428 0.00000 -0.01296 -0.01280 2.89163 D32 -1.36312 -0.00460 0.00000 -0.01425 -0.01415 -1.37727 D33 0.73808 -0.00513 0.00000 -0.02028 -0.02036 0.71772 D34 -0.73003 0.00350 0.00000 0.01631 0.01637 -0.71366 D35 1.28561 0.00319 0.00000 0.01502 0.01502 1.30063 D36 -2.89638 0.00266 0.00000 0.00898 0.00881 -2.88757 D37 1.19749 0.00328 0.00000 -0.00176 -0.00152 1.19597 D38 -3.07006 0.00297 0.00000 -0.00305 -0.00287 -3.07293 D39 -0.96886 0.00244 0.00000 -0.00908 -0.00908 -0.97794 D40 -3.08155 -0.00169 0.00000 -0.02225 -0.02099 -3.10254 D41 -1.14362 -0.00205 0.00000 -0.01799 -0.01771 -1.16133 D42 0.91772 -0.00039 0.00000 0.00890 0.00862 0.92634 D43 1.11696 -0.00105 0.00000 -0.02326 -0.02253 1.09442 D44 3.05488 -0.00141 0.00000 -0.01901 -0.01925 3.03563 D45 -1.16696 0.00025 0.00000 0.00788 0.00708 -1.15988 D46 -1.01056 -0.00139 0.00000 -0.01910 -0.01836 -1.02891 D47 0.92737 -0.00175 0.00000 -0.01484 -0.01507 0.91230 D48 2.98872 -0.00009 0.00000 0.01205 0.01125 2.99997 D49 -0.06283 -0.00053 0.00000 0.00658 0.00629 -0.05654 D50 3.13415 0.00089 0.00000 0.03119 0.03097 -3.11807 D51 3.03030 -0.00158 0.00000 -0.01049 -0.01068 3.01962 D52 -0.05591 -0.00016 0.00000 0.01412 0.01400 -0.04191 D53 -0.62371 -0.00070 0.00000 0.03087 0.03111 -0.59260 D54 -2.65427 0.00016 0.00000 0.03108 0.03138 -2.62289 D55 1.57103 0.00078 0.00000 0.04103 0.04123 1.61226 D56 -0.05925 -0.00039 0.00000 -0.01906 -0.01868 -0.07793 D57 -2.15543 0.00052 0.00000 -0.01280 -0.01262 -2.16805 D58 2.07904 0.00067 0.00000 -0.00998 -0.00975 2.06929 D59 -2.28405 -0.00179 0.00000 -0.02545 -0.02509 -2.30915 D60 1.90295 -0.00088 0.00000 -0.01919 -0.01904 1.88392 D61 -0.14576 -0.00073 0.00000 -0.01637 -0.01616 -0.16192 D62 2.00175 -0.00130 0.00000 -0.01974 -0.01954 1.98222 D63 -0.09443 -0.00038 0.00000 -0.01348 -0.01348 -0.10790 D64 -2.14314 -0.00024 0.00000 -0.01066 -0.01060 -2.15374 D65 -2.01094 0.00283 0.00000 0.01835 0.01772 -1.99322 D66 1.80261 0.00023 0.00000 0.02976 0.02963 1.83225 D67 -0.01684 0.00079 0.00000 0.00357 0.00355 -0.01329 D68 -2.38258 -0.00536 0.00000 -0.05018 -0.05089 -2.43347 D69 -1.30571 0.00033 0.00000 0.02220 0.02229 -1.28342 D70 -3.12516 0.00089 0.00000 -0.00400 -0.00379 -3.12896 D71 0.79229 -0.00526 0.00000 -0.05774 -0.05824 0.73405 D72 -0.00992 -0.00106 0.00000 -0.00851 -0.00860 -0.01852 D73 3.10626 -0.00104 0.00000 -0.00271 -0.00297 3.10329 D74 0.10346 0.00082 0.00000 0.01424 0.01466 0.11811 D75 -1.92852 0.00469 0.00000 0.03953 0.03991 -1.88861 D76 2.02839 -0.00079 0.00000 -0.02385 -0.02389 2.00450 D77 2.06684 -0.00409 0.00000 -0.02270 -0.02252 2.04431 D78 0.03486 -0.00022 0.00000 0.00259 0.00273 0.03759 D79 -2.29142 -0.00570 0.00000 -0.06079 -0.06107 -2.35249 D80 -1.79326 0.00210 0.00000 0.02623 0.02591 -1.76735 D81 2.45795 0.00598 0.00000 0.05152 0.05116 2.50911 D82 0.13167 0.00050 0.00000 -0.01186 -0.01264 0.11904 D83 -1.86512 0.00788 0.00000 0.09439 0.09479 -1.77033 D84 2.10811 0.00172 0.00000 0.04511 0.04423 2.15234 D85 -2.14766 -0.00134 0.00000 0.02113 0.02115 -2.12651 D86 1.00149 -0.00163 0.00000 0.01445 0.01453 1.01602 D87 -0.04214 -0.00044 0.00000 -0.00787 -0.00807 -0.05021 D88 3.10701 -0.00074 0.00000 -0.01455 -0.01469 3.09232 D89 2.31137 0.00477 0.00000 0.05808 0.05813 2.36950 D90 -0.82267 0.00448 0.00000 0.05140 0.05151 -0.77116 D91 0.03197 0.00088 0.00000 0.00991 0.01010 0.04207 D92 -3.11558 0.00114 0.00000 0.01525 0.01533 -3.10025 Item Value Threshold Converged? Maximum Force 0.017745 0.000450 NO RMS Force 0.003227 0.000300 NO Maximum Displacement 0.212504 0.001800 NO RMS Displacement 0.046824 0.001200 NO Predicted change in Energy=-1.067147D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216613 -1.316792 0.027845 2 6 0 -1.344465 1.354811 0.231704 3 6 0 -2.218229 0.740699 -0.657554 4 6 0 -2.183250 -0.655124 -0.743361 5 1 0 -1.109924 -2.410335 -0.083112 6 1 0 -1.207779 2.445684 0.188100 7 1 0 -2.869286 1.332527 -1.315872 8 1 0 -2.830850 -1.203337 -1.440964 9 6 0 -1.106781 0.695273 1.549626 10 1 0 -0.221057 1.084744 2.115694 11 1 0 -1.994058 0.945970 2.195307 12 6 0 -0.974978 -0.820049 1.417536 13 1 0 -1.724437 -1.321818 2.085937 14 1 0 0.041646 -1.143916 1.763277 15 6 0 1.779888 1.114601 -0.592052 16 6 0 0.550484 0.661977 -1.257255 17 6 0 0.476832 -0.749087 -1.092800 18 6 0 1.659019 -1.141420 -0.267811 19 8 0 2.438534 0.000307 -0.014523 20 1 0 0.220848 1.060049 -2.233034 21 1 0 0.215411 -1.399406 -1.940009 22 8 0 2.337058 2.187924 -0.406160 23 8 0 2.077083 -2.185123 0.210821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.682418 0.000000 3 C 2.388781 1.389741 0.000000 4 C 1.402480 2.386242 1.398896 0.000000 5 H 1.104324 3.785557 3.389298 2.160723 0.000000 6 H 3.765897 1.100267 2.154789 3.381446 4.864571 7 H 3.399382 2.172687 1.098871 2.179260 4.315561 8 H 2.185414 3.398718 2.183647 1.098441 2.502437 9 C 2.525131 1.492783 2.471644 2.870566 3.508653 10 H 3.334310 2.210067 3.434817 3.879632 4.223792 11 H 3.228375 2.108283 2.869008 3.351875 4.151827 12 C 1.495454 2.504542 2.878820 2.481249 2.190700 13 H 2.119824 3.278246 3.467643 2.942774 2.503452 14 H 2.150540 3.242013 3.810411 3.387080 2.517754 15 C 3.908320 3.240039 4.016097 4.342958 4.586416 16 C 2.947820 2.507558 2.834010 3.077685 3.684382 17 C 2.108528 3.081853 3.110025 2.684581 2.509385 18 C 2.896105 3.937206 4.327508 3.902007 3.051444 19 O 3.885440 4.025716 4.758899 4.724583 4.290392 20 H 3.581514 2.934624 2.921167 3.307662 4.293796 21 H 2.435152 3.838654 3.485304 2.781995 2.495307 22 O 5.009987 3.828127 4.786262 5.350684 5.755870 23 O 3.411145 4.923266 5.269176 4.626207 3.208447 6 7 8 9 10 6 H 0.000000 7 H 2.502330 0.000000 8 H 4.313185 2.539239 0.000000 9 C 2.219885 3.423974 3.939640 0.000000 10 H 2.557615 4.341677 4.969523 1.120994 0.000000 11 H 2.626072 3.639207 4.306067 1.125617 1.780205 12 C 3.497244 3.961503 3.429606 1.526768 2.164269 13 H 4.250034 4.464138 3.698272 2.176645 2.837707 14 H 4.114300 4.907897 4.303710 2.178794 2.271593 15 C 3.362524 4.710226 5.229952 3.618767 3.366981 16 C 2.891737 3.485384 3.866079 3.259788 3.485798 17 C 3.832124 3.947073 3.356832 3.402414 3.760907 18 C 4.614509 5.265395 4.641017 3.784992 3.764517 19 O 4.395056 5.625058 5.590161 3.936852 3.575927 20 H 3.134142 3.234865 3.881128 4.025441 4.371192 21 H 4.619419 4.167536 3.093088 4.279419 4.776006 22 O 3.603533 5.353998 6.267276 4.232391 3.757753 23 O 5.677605 6.258691 5.270683 4.497340 4.427417 11 12 13 14 15 11 H 0.000000 12 C 2.182263 0.000000 13 H 2.286376 1.122595 0.000000 14 H 2.949298 1.121584 1.804109 0.000000 15 C 4.694728 3.920536 5.038656 3.697290 0.000000 16 C 4.298317 3.417301 4.504180 3.555809 1.469284 17 C 4.448613 2.900789 3.908705 2.915896 2.328527 18 C 4.875358 3.143504 4.125585 2.596386 2.282405 19 O 5.042371 3.791550 4.846677 3.196075 1.417394 20 H 4.952678 4.276848 5.301974 4.567283 2.264156 21 H 5.242459 3.609126 4.469594 3.716153 3.253430 22 O 5.202754 4.831496 5.918157 4.590918 1.223527 23 O 5.506007 3.554528 4.325842 2.763555 3.408975 16 17 18 19 20 16 C 0.000000 17 C 1.422523 0.000000 18 C 2.336683 1.494021 0.000000 19 O 2.355190 2.360625 1.405468 0.000000 20 H 1.104204 2.153749 3.282819 3.311038 0.000000 21 H 2.197210 1.099554 2.224141 3.257141 2.476856 22 O 2.498944 3.543720 3.400501 2.224712 3.014617 23 O 3.548483 2.514444 1.221958 2.226552 4.466450 21 22 23 21 H 0.000000 22 O 4.441060 0.000000 23 O 2.951142 4.424002 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 -1.426953 -1.244115 -0.219734 2 6 0 -1.500628 1.377191 0.344794 3 6 0 -2.282911 0.930690 -0.713529 4 6 0 -2.278407 -0.440277 -0.991628 5 1 0 -1.339644 -2.315721 -0.471863 6 1 0 -1.328489 2.456508 0.471406 7 1 0 -2.836110 1.635817 -1.349364 8 1 0 -2.856423 -0.857997 -1.827080 9 6 0 -1.436135 0.532943 1.574220 10 1 0 -0.611038 0.801012 2.284136 11 1 0 -2.384593 0.731975 2.146782 12 6 0 -1.333580 -0.954239 1.244383 13 1 0 -2.169479 -1.509061 1.748035 14 1 0 -0.373539 -1.367618 1.651066 15 6 0 1.689852 1.113041 -0.154123 16 6 0 0.533183 0.811453 -1.008498 17 6 0 0.400431 -0.604113 -1.054573 18 6 0 1.467420 -1.158458 -0.167819 19 8 0 2.244905 -0.098317 0.329129 20 1 0 0.330276 1.354094 -1.948517 21 1 0 0.220213 -1.119577 -2.008951 22 8 0 2.252410 2.124686 0.242260 23 8 0 1.797084 -2.275634 0.201535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113345 0.7676779 0.6151319 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.9068450870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001409 -0.006695 0.002691 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6775123. 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. Inv3: Mode=1 IEnd= 9882675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1814. Iteration 1 A*A^-1 deviation from orthogonality is 8.93D-15 for 1810 1701. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1814. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-09 for 1799 1796. Iteration 2 A*A^-1 deviation from unit magnitude is 2.44D-15 for 258. Iteration 2 A*A^-1 deviation from orthogonality is 3.98D-15 for 1301 305. Iteration 2 A^-1*A deviation from unit magnitude is 8.88D-16 for 26. Iteration 2 A^-1*A deviation from orthogonality is 7.49D-16 for 1815 175. Error on total polarization charges = -0.00030 SCF Done: E(RAM1) = -0.387284092154E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8764190. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.69D-01 Max=6.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=6.51D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.02D-02 Max=1.32D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.45D-03 Max=2.68D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.02D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.01D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.39D-05 Max=2.20D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=2.56D-06 Max=4.13D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=4.18D-07 Max=3.44D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=5.34D-08 Max=5.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=6.90D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 158.35 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.006912623 -0.006996954 0.002062500 2 6 -0.007145511 0.004658159 0.001816531 3 6 0.004924865 0.001435774 0.001567329 4 6 0.004103794 -0.000380156 0.003508892 5 1 0.003128402 -0.000041471 -0.001981186 6 1 0.005306116 -0.000076828 -0.000796839 7 1 0.003219728 0.000272432 -0.003894621 8 1 0.002847016 0.000405402 -0.003857931 9 6 0.009285679 -0.006683765 -0.008070483 10 1 0.001512931 0.003676787 -0.005543695 11 1 -0.001975276 0.000182678 -0.000581539 12 6 0.007246818 0.005166609 -0.005158041 13 1 -0.000644000 -0.000376405 0.000987441 14 1 0.000839830 -0.000495293 0.000220257 15 6 -0.011500055 0.003298141 0.005660521 16 6 -0.004174336 -0.020479146 -0.006965210 17 6 0.002790405 0.005692211 -0.003835415 18 6 -0.007987038 0.002605730 0.002989112 19 8 0.001264271 -0.000224691 0.002213932 20 1 -0.005665740 0.011968918 0.014531398 21 1 -0.006672064 -0.003673184 0.004563683 22 8 0.003512554 0.002127419 -0.000352778 23 8 0.002694231 -0.002062365 0.000916142 ------------------------------------------------------------------- Cartesian Forces: Max 0.020479146 RMS 0.005353784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012690101 RMS 0.002512582 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 --- -0.07193 -0.00287 0.00118 0.00195 0.00729 Eigenvalues --- 0.00789 0.00982 0.01077 0.01200 0.01353 Eigenvalues --- 0.01715 0.01795 0.02396 0.02534 0.02619 Eigenvalues --- 0.02924 0.03023 0.03191 0.03253 0.03482 Eigenvalues --- 0.03627 0.03834 0.03875 0.04347 0.04458 Eigenvalues --- 0.04773 0.05141 0.05477 0.06273 0.07759 Eigenvalues --- 0.08153 0.08840 0.10714 0.11000 0.11219 Eigenvalues --- 0.11971 0.14067 0.15825 0.16368 0.23664 Eigenvalues --- 0.25644 0.30280 0.30823 0.31661 0.31951 Eigenvalues --- 0.32597 0.34449 0.34890 0.35324 0.35715 Eigenvalues --- 0.36292 0.36768 0.37376 0.38157 0.38404 Eigenvalues --- 0.39509 0.41634 0.49089 0.51856 0.60481 Eigenvalues --- 0.66169 1.15246 1.172591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 R1 D79 1 0.66114 0.50259 -0.14097 -0.13363 -0.12069 R15 R9 D90 D89 D4 1 0.12067 0.11924 0.10825 0.10739 -0.10545 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05987 -0.13363 -0.00528 -0.07193 2 R2 -0.00537 -0.00552 -0.00968 -0.00287 3 R3 0.03939 -0.01610 0.00132 0.00118 4 R4 -0.36880 0.66114 -0.00155 0.00195 5 R5 0.06130 -0.10457 -0.00464 0.00729 6 R6 -0.00345 -0.00012 -0.00610 0.00789 7 R7 0.03581 -0.00741 -0.00555 0.00982 8 R8 -0.58675 0.50259 0.00148 0.01077 9 R9 -0.03572 0.11924 0.00711 0.01200 10 R10 -0.00589 -0.00197 -0.00085 0.01353 11 R11 -0.00569 -0.00067 0.00920 0.01715 12 R12 0.00581 -0.00808 -0.00062 0.01795 13 R13 -0.01532 -0.00183 -0.00238 0.02396 14 R14 0.02197 0.00147 0.00287 0.02534 15 R15 -0.25139 0.12067 -0.00393 0.02619 16 R16 -0.01364 0.00100 0.00213 0.02924 17 R17 -0.01233 0.00003 -0.00669 0.03023 18 R18 0.02529 0.03918 0.00048 0.03191 19 R19 -0.01533 -0.01001 0.00036 0.03253 20 R20 -0.01232 -0.01088 0.00337 0.03482 21 R21 0.06341 -0.14097 -0.00594 0.03627 22 R22 0.00676 -0.01114 0.00027 0.03834 23 R23 0.01588 0.00484 -0.00083 0.03875 24 R24 -0.00205 -0.01037 0.00528 0.04347 25 R25 -0.00829 0.01046 -0.00328 0.04458 26 R26 -0.01158 -0.00707 0.00410 0.04773 27 A1 -0.02427 0.02055 -0.01581 0.05141 28 A2 -0.02801 0.05168 -0.01172 0.05477 29 A3 0.01608 -0.05340 0.00287 0.06273 30 A4 -0.01573 0.00857 -0.00109 0.07759 31 A5 0.05607 -0.02777 0.00278 0.08153 32 A6 0.04173 -0.05354 0.00152 0.08840 33 A7 -0.01377 0.00832 0.00284 0.10714 34 A8 -0.02469 0.02901 0.00015 0.11000 35 A9 0.05883 -0.01912 -0.00004 0.11219 36 A10 -0.02634 -0.00707 -0.00029 0.11971 37 A11 0.04023 -0.01768 -0.00038 0.14067 38 A12 0.04045 -0.02591 0.00120 0.15825 39 A13 -0.01932 0.00761 0.00387 0.16368 40 A14 0.00314 0.02417 -0.00155 0.23664 41 A15 0.01727 -0.03196 0.00145 0.25644 42 A16 -0.01177 0.01012 0.00159 0.30280 43 A17 0.00077 0.02393 0.00129 0.30823 44 A18 0.01280 -0.03439 0.00052 0.31661 45 A19 -0.01635 -0.02853 0.00041 0.31951 46 A20 0.00163 -0.00050 -0.00163 0.32597 47 A21 -0.01474 0.01797 0.00193 0.34449 48 A22 0.00759 0.01299 0.00171 0.34890 49 A23 0.01470 0.01646 0.00102 0.35324 50 A24 0.00938 -0.02010 0.00012 0.35715 51 A25 -0.00614 0.07541 0.00043 0.36292 52 A26 -0.02415 0.00362 -0.00113 0.36768 53 A27 0.00976 -0.01548 -0.00140 0.37376 54 A28 0.00102 0.00886 -0.00001 0.38157 55 A29 0.00379 -0.00581 0.00210 0.38404 56 A30 0.01324 0.00738 0.00463 0.39509 57 A31 -0.00272 0.00072 -0.00183 0.41634 58 A32 0.00388 -0.01517 0.00495 0.49089 59 A33 -0.03248 -0.00422 -0.00030 0.51856 60 A34 0.02871 0.01950 -0.00084 0.60481 61 A35 -0.00493 -0.01813 -0.00230 0.66169 62 A36 0.05099 -0.01357 0.00174 1.15246 63 A37 0.07124 -0.04789 0.00371 1.17259 64 A38 -0.01130 0.01256 0.000001000.00000 65 A39 -0.06735 0.01199 0.000001000.00000 66 A40 -0.00250 0.03488 0.000001000.00000 67 A41 -0.01390 -0.01382 0.000001000.00000 68 A42 0.01647 -0.03846 0.000001000.00000 69 A43 0.09984 -0.08756 0.000001000.00000 70 A44 -0.01511 0.02857 0.000001000.00000 71 A45 -0.04303 0.05330 0.000001000.00000 72 A46 -0.02176 0.02440 0.000001000.00000 73 A47 0.00885 -0.01640 0.000001000.00000 74 A48 -0.03098 0.00885 0.000001000.00000 75 A49 0.02213 0.00755 0.000001000.00000 76 A50 0.01456 -0.01127 0.000001000.00000 77 A51 -0.08089 0.07312 0.000001000.00000 78 D1 -0.02475 0.03764 0.000001000.00000 79 D2 0.00100 0.03127 0.000001000.00000 80 D3 0.09325 -0.09908 0.000001000.00000 81 D4 0.11900 -0.10545 0.000001000.00000 82 D5 0.04386 -0.02095 0.000001000.00000 83 D6 0.06961 -0.02732 0.000001000.00000 84 D7 -0.11688 0.09653 0.000001000.00000 85 D8 -0.12041 0.08080 0.000001000.00000 86 D9 -0.11774 0.07776 0.000001000.00000 87 D10 -0.00142 -0.03737 0.000001000.00000 88 D11 -0.00495 -0.05310 0.000001000.00000 89 D12 -0.00228 -0.05615 0.000001000.00000 90 D13 -0.08344 0.02093 0.000001000.00000 91 D14 -0.08697 0.00520 0.000001000.00000 92 D15 -0.08430 0.00215 0.000001000.00000 93 D16 0.02968 0.00304 0.000001000.00000 94 D17 0.01425 0.00792 0.000001000.00000 95 D18 0.03059 -0.00624 0.000001000.00000 96 D19 0.02166 0.00503 0.000001000.00000 97 D20 0.00622 0.00992 0.000001000.00000 98 D21 0.02257 -0.00424 0.000001000.00000 99 D22 0.03949 -0.01298 0.000001000.00000 100 D23 0.02405 -0.00810 0.000001000.00000 101 D24 0.04039 -0.02226 0.000001000.00000 102 D25 0.04891 0.01704 0.000001000.00000 103 D26 0.02962 0.02141 0.000001000.00000 104 D27 -0.10480 0.08362 0.000001000.00000 105 D28 -0.12409 0.08798 0.000001000.00000 106 D29 -0.02976 0.04765 0.000001000.00000 107 D30 -0.04906 0.05201 0.000001000.00000 108 D31 0.06344 -0.06037 0.000001000.00000 109 D32 0.06492 -0.06027 0.000001000.00000 110 D33 0.06894 -0.07483 0.000001000.00000 111 D34 -0.08310 0.00847 0.000001000.00000 112 D35 -0.08162 0.00856 0.000001000.00000 113 D36 -0.07759 -0.00600 0.000001000.00000 114 D37 -0.02077 -0.03330 0.000001000.00000 115 D38 -0.01929 -0.03321 0.000001000.00000 116 D39 -0.01527 -0.04777 0.000001000.00000 117 D40 0.02089 -0.01258 0.000001000.00000 118 D41 0.02642 -0.00943 0.000001000.00000 119 D42 0.06265 0.00846 0.000001000.00000 120 D43 0.02267 -0.01679 0.000001000.00000 121 D44 0.02820 -0.01363 0.000001000.00000 122 D45 0.06443 0.00425 0.000001000.00000 123 D46 0.01910 0.00837 0.000001000.00000 124 D47 0.02463 0.01153 0.000001000.00000 125 D48 0.06086 0.02941 0.000001000.00000 126 D49 0.02196 0.01061 0.000001000.00000 127 D50 -0.00323 0.01413 0.000001000.00000 128 D51 0.04067 0.00847 0.000001000.00000 129 D52 0.01547 0.01199 0.000001000.00000 130 D53 0.07316 -0.02614 0.000001000.00000 131 D54 0.07483 -0.01899 0.000001000.00000 132 D55 0.05311 -0.01025 0.000001000.00000 133 D56 0.03888 -0.01890 0.000001000.00000 134 D57 0.03964 0.00247 0.000001000.00000 135 D58 0.03298 0.00070 0.000001000.00000 136 D59 0.05985 -0.00765 0.000001000.00000 137 D60 0.06061 0.01372 0.000001000.00000 138 D61 0.05395 0.01195 0.000001000.00000 139 D62 0.03781 -0.02139 0.000001000.00000 140 D63 0.03857 -0.00002 0.000001000.00000 141 D64 0.03192 -0.00179 0.000001000.00000 142 D65 0.15171 -0.01594 0.000001000.00000 143 D66 0.05331 -0.00080 0.000001000.00000 144 D67 0.00274 0.01681 0.000001000.00000 145 D68 0.10252 -0.07296 0.000001000.00000 146 D69 0.04682 -0.00743 0.000001000.00000 147 D70 -0.00375 0.01017 0.000001000.00000 148 D71 0.09603 -0.07959 0.000001000.00000 149 D72 0.00774 -0.03647 0.000001000.00000 150 D73 0.01176 -0.03167 0.000001000.00000 151 D74 -0.01943 -0.00651 0.000001000.00000 152 D75 -0.02323 0.02990 0.000001000.00000 153 D76 0.07492 -0.09933 0.000001000.00000 154 D77 -0.00804 -0.02787 0.000001000.00000 155 D78 -0.01185 0.00854 0.000001000.00000 156 D79 0.08631 -0.12069 0.000001000.00000 157 D80 -0.13108 0.04536 0.000001000.00000 158 D81 -0.13488 0.08177 0.000001000.00000 159 D82 -0.03673 -0.04745 0.000001000.00000 160 D83 0.09066 0.04548 0.000001000.00000 161 D84 0.20537 -0.04241 0.000001000.00000 162 D85 0.03196 -0.01010 0.000001000.00000 163 D86 0.02877 -0.00924 0.000001000.00000 164 D87 0.01677 -0.03110 0.000001000.00000 165 D88 0.01358 -0.03024 0.000001000.00000 166 D89 -0.08829 0.10739 0.000001000.00000 167 D90 -0.09148 0.10825 0.000001000.00000 168 D91 -0.01435 0.04024 0.000001000.00000 169 D92 -0.01190 0.03957 0.000001000.00000 RFO step: Lambda0=3.853406673D-04 Lambda=-2.12254266D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.04157721 RMS(Int)= 0.00088560 Iteration 2 RMS(Cart)= 0.00107343 RMS(Int)= 0.00033200 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00033199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65030 -0.00316 0.00000 -0.01234 -0.01203 2.63827 R2 2.08687 0.00054 0.00000 -0.00209 -0.00209 2.08478 R3 2.82600 -0.00152 0.00000 -0.00634 -0.00600 2.82000 R4 3.98454 -0.01136 0.00000 0.08437 0.08442 4.06896 R5 2.62623 -0.00278 0.00000 -0.00104 -0.00127 2.62496 R6 2.07920 0.00062 0.00000 -0.00004 -0.00004 2.07916 R7 2.82095 -0.00126 0.00000 0.00073 0.00043 2.82138 R8 4.73860 -0.01269 0.00000 -0.20730 -0.20754 4.53106 R9 2.64353 0.00335 0.00000 0.00454 0.00463 2.64816 R10 2.07657 0.00057 0.00000 0.00052 0.00052 2.07709 R11 2.07575 0.00057 0.00000 0.00035 0.00035 2.07611 R12 2.11837 0.00140 0.00000 0.00145 0.00156 2.11993 R13 2.12711 0.00126 0.00000 0.00132 0.00132 2.12843 R14 2.88517 -0.00026 0.00000 -0.00189 -0.00169 2.88348 R15 8.26036 -0.00948 0.00000 -0.16327 -0.16322 8.09714 R16 2.12140 0.00119 0.00000 0.00216 0.00216 2.12356 R17 2.11949 0.00097 0.00000 0.00123 0.00123 2.12071 R18 2.77655 -0.00132 0.00000 0.00849 0.00840 2.78494 R19 2.67849 0.00059 0.00000 -0.00383 -0.00400 2.67449 R20 2.31213 0.00341 0.00000 -0.00057 -0.00057 2.31156 R21 2.68818 -0.00242 0.00000 -0.01174 -0.01190 2.67628 R22 2.08664 0.00097 0.00000 -0.00069 -0.00079 2.08585 R23 2.82329 -0.00108 0.00000 -0.00725 -0.00710 2.81619 R24 2.07786 0.00024 0.00000 -0.00353 -0.00353 2.07433 R25 2.65595 0.00000 0.00000 0.00596 0.00595 2.66190 R26 2.30917 0.00304 0.00000 0.00053 0.00053 2.30969 A1 2.06976 0.00085 0.00000 0.01441 0.01358 2.08334 A2 2.05517 0.00184 0.00000 0.01672 0.01535 2.07052 A3 1.70548 -0.00443 0.00000 -0.03796 -0.03759 1.66789 A4 1.98962 0.00065 0.00000 0.01141 0.01076 2.00038 A5 1.70684 0.00029 0.00000 0.00571 0.00599 1.71283 A6 1.84906 -0.00136 0.00000 -0.03769 -0.03781 1.81125 A7 2.08388 0.00055 0.00000 0.00490 0.00494 2.08882 A8 2.05985 0.00161 0.00000 0.00151 0.00124 2.06110 A9 1.54387 -0.00460 0.00000 -0.00185 -0.00173 1.54214 A10 2.04121 0.00043 0.00000 -0.00119 -0.00107 2.04014 A11 1.72797 -0.00009 0.00000 -0.02108 -0.02099 1.70698 A12 1.85650 -0.00089 0.00000 0.01251 0.01239 1.86890 A13 2.05381 0.00041 0.00000 0.00370 0.00364 2.05745 A14 2.11514 -0.00012 0.00000 -0.00041 -0.00043 2.11470 A15 2.11234 -0.00035 0.00000 -0.00431 -0.00436 2.10799 A16 2.04233 0.00036 0.00000 0.00358 0.00405 2.04638 A17 2.11778 -0.00010 0.00000 0.00046 0.00012 2.11789 A18 2.12023 -0.00035 0.00000 -0.00547 -0.00577 2.11445 A19 2.00217 0.00047 0.00000 -0.00138 -0.00156 2.00061 A20 1.85722 -0.00072 0.00000 -0.00005 -0.00003 1.85718 A21 1.95613 0.00080 0.00000 0.00553 0.00545 1.96158 A22 1.82945 -0.00005 0.00000 0.00026 0.00027 1.82972 A23 1.89685 -0.00024 0.00000 0.00077 0.00106 1.89791 A24 1.91636 -0.00038 0.00000 -0.00593 -0.00600 1.91036 A25 1.13243 -0.00241 0.00000 -0.01254 -0.01296 1.11947 A26 1.97809 0.00062 0.00000 0.00105 0.00145 1.97954 A27 1.87230 -0.00056 0.00000 -0.00226 -0.00220 1.87010 A28 1.91453 0.00025 0.00000 0.00330 0.00299 1.91752 A29 1.91184 -0.00049 0.00000 -0.00120 -0.00145 1.91040 A30 1.91577 0.00009 0.00000 0.00104 0.00105 1.91682 A31 1.86767 0.00003 0.00000 -0.00222 -0.00216 1.86551 A32 1.90828 0.00025 0.00000 -0.00211 -0.00225 1.90603 A33 2.37468 0.00152 0.00000 -0.00057 -0.00050 2.37418 A34 1.99998 -0.00177 0.00000 0.00278 0.00284 2.00282 A35 1.85289 -0.00425 0.00000 -0.03998 -0.04016 1.81274 A36 1.73787 0.00143 0.00000 0.03919 0.03917 1.77704 A37 1.77167 -0.00210 0.00000 -0.03286 -0.03321 1.73846 A38 1.87188 0.00028 0.00000 -0.00077 -0.00037 1.87151 A39 2.13983 0.00177 0.00000 0.00923 0.00749 2.14732 A40 2.03120 0.00168 0.00000 0.02069 0.02114 2.05233 A41 1.94991 0.00124 0.00000 -0.02435 -0.02444 1.92547 A42 1.84556 -0.00321 0.00000 -0.00597 -0.00592 1.83965 A43 1.63015 -0.00281 0.00000 -0.03159 -0.03103 1.59912 A44 1.85809 0.00038 0.00000 0.00502 0.00458 1.86267 A45 2.10588 0.00171 0.00000 0.02550 0.02462 2.13049 A46 2.04686 0.00153 0.00000 0.01759 0.01671 2.06356 A47 1.90187 0.00023 0.00000 -0.00154 -0.00131 1.90056 A48 2.36214 0.00155 0.00000 0.00669 0.00657 2.36871 A49 2.01917 -0.00178 0.00000 -0.00514 -0.00526 2.01391 A50 1.88333 -0.00116 0.00000 -0.00094 -0.00102 1.88231 A51 0.56060 0.00060 0.00000 0.01245 0.01230 0.57290 D1 -3.05425 0.00160 0.00000 0.03957 0.03979 -3.01446 D2 0.00740 0.00017 0.00000 0.01934 0.01945 0.02684 D3 0.71381 -0.00417 0.00000 -0.03479 -0.03508 0.67873 D4 -2.50772 -0.00560 0.00000 -0.05502 -0.05543 -2.56315 D5 -1.25168 -0.00046 0.00000 0.02764 0.02778 -1.22390 D6 1.80997 -0.00189 0.00000 0.00741 0.00743 1.81740 D7 -0.61299 0.00420 0.00000 0.03618 0.03648 -0.57651 D8 1.49957 0.00359 0.00000 0.03377 0.03404 1.53361 D9 -2.76090 0.00345 0.00000 0.03162 0.03183 -2.72907 D10 3.12724 -0.00136 0.00000 -0.03579 -0.03584 3.09140 D11 -1.04339 -0.00196 0.00000 -0.03820 -0.03828 -1.08166 D12 0.97933 -0.00210 0.00000 -0.04035 -0.04048 0.93885 D13 1.27102 -0.00123 0.00000 -0.02675 -0.02655 1.24447 D14 -2.89961 -0.00184 0.00000 -0.02916 -0.02899 -2.92860 D15 -0.87689 -0.00198 0.00000 -0.03131 -0.03119 -0.90809 D16 0.93648 0.00010 0.00000 -0.01174 -0.01086 0.92561 D17 2.95089 -0.00068 0.00000 -0.02142 -0.02069 2.93020 D18 -1.24512 -0.00079 0.00000 -0.01538 -0.01497 -1.26009 D19 3.03774 -0.00001 0.00000 -0.00449 -0.00422 3.03352 D20 -1.23103 -0.00079 0.00000 -0.01417 -0.01405 -1.24508 D21 0.85614 -0.00089 0.00000 -0.00813 -0.00833 0.84781 D22 -1.18988 0.00040 0.00000 -0.00137 -0.00168 -1.19156 D23 0.82453 -0.00038 0.00000 -0.01106 -0.01150 0.81303 D24 2.91171 -0.00048 0.00000 -0.00501 -0.00579 2.90592 D25 2.93886 -0.00140 0.00000 0.00381 0.00381 2.94267 D26 -0.13718 -0.00036 0.00000 0.02147 0.02141 -0.11577 D27 -0.67802 0.00459 0.00000 0.01528 0.01527 -0.66275 D28 2.52912 0.00563 0.00000 0.03294 0.03288 2.56200 D29 1.20276 0.00128 0.00000 0.02877 0.02866 1.23142 D30 -1.87329 0.00232 0.00000 0.04642 0.04626 -1.82702 D31 2.89163 -0.00314 0.00000 -0.00682 -0.00668 2.88494 D32 -1.37727 -0.00341 0.00000 -0.00730 -0.00722 -1.38449 D33 0.71772 -0.00387 0.00000 -0.01140 -0.01145 0.70627 D34 -0.71366 0.00273 0.00000 0.00601 0.00608 -0.70758 D35 1.30063 0.00246 0.00000 0.00553 0.00554 1.30617 D36 -2.88757 0.00199 0.00000 0.00143 0.00131 -2.88626 D37 1.19597 0.00226 0.00000 -0.01235 -0.01222 1.18375 D38 -3.07293 0.00199 0.00000 -0.01282 -0.01276 -3.08569 D39 -0.97794 0.00152 0.00000 -0.01692 -0.01699 -0.99493 D40 -3.10254 -0.00118 0.00000 -0.01559 -0.01477 -3.11732 D41 -1.16133 -0.00158 0.00000 -0.01340 -0.01335 -1.17469 D42 0.92634 0.00003 0.00000 0.01143 0.01114 0.93748 D43 1.09442 -0.00097 0.00000 -0.01901 -0.01842 1.07601 D44 3.03563 -0.00137 0.00000 -0.01682 -0.01700 3.01864 D45 -1.15988 0.00024 0.00000 0.00800 0.00749 -1.15239 D46 -1.02891 -0.00108 0.00000 -0.01295 -0.01237 -1.04129 D47 0.91230 -0.00148 0.00000 -0.01076 -0.01095 0.90134 D48 2.99997 0.00014 0.00000 0.01406 0.01354 3.01351 D49 -0.05654 -0.00034 0.00000 0.01138 0.01114 -0.04540 D50 -3.11807 0.00108 0.00000 0.03135 0.03116 -3.08691 D51 3.01962 -0.00137 0.00000 -0.00609 -0.00625 3.01337 D52 -0.04191 0.00005 0.00000 0.01388 0.01377 -0.02814 D53 -0.59260 0.00002 0.00000 0.03357 0.03375 -0.55885 D54 -2.62289 0.00068 0.00000 0.03419 0.03443 -2.58846 D55 1.61226 0.00126 0.00000 0.04055 0.04072 1.65298 D56 -0.07793 -0.00048 0.00000 -0.01615 -0.01591 -0.09384 D57 -2.16805 0.00016 0.00000 -0.01313 -0.01305 -2.18110 D58 2.06929 0.00036 0.00000 -0.01034 -0.01019 2.05910 D59 -2.30915 -0.00151 0.00000 -0.01905 -0.01876 -2.32791 D60 1.88392 -0.00087 0.00000 -0.01603 -0.01590 1.86802 D61 -0.16192 -0.00068 0.00000 -0.01324 -0.01305 -0.17497 D62 1.98222 -0.00112 0.00000 -0.01662 -0.01648 1.96574 D63 -0.10790 -0.00048 0.00000 -0.01361 -0.01362 -0.12152 D64 -2.15374 -0.00029 0.00000 -0.01082 -0.01077 -2.16451 D65 -1.99322 0.00236 0.00000 0.01557 0.01505 -1.97817 D66 1.83225 0.00058 0.00000 0.02832 0.02819 1.86044 D67 -0.01329 0.00060 0.00000 0.00101 0.00100 -0.01229 D68 -2.43347 -0.00473 0.00000 -0.04391 -0.04434 -2.47781 D69 -1.28342 0.00058 0.00000 0.02266 0.02268 -1.26074 D70 -3.12896 0.00059 0.00000 -0.00465 -0.00451 -3.13347 D71 0.73405 -0.00474 0.00000 -0.04957 -0.04985 0.68420 D72 -0.01852 -0.00082 0.00000 -0.00490 -0.00496 -0.02348 D73 3.10329 -0.00077 0.00000 -0.00062 -0.00079 3.10250 D74 0.11811 0.00087 0.00000 0.01481 0.01503 0.13314 D75 -1.88861 0.00385 0.00000 0.03149 0.03175 -1.85686 D76 2.00450 -0.00084 0.00000 -0.02943 -0.02959 1.97491 D77 2.04431 -0.00311 0.00000 -0.01347 -0.01343 2.03089 D78 0.03759 -0.00013 0.00000 0.00321 0.00330 0.04089 D79 -2.35249 -0.00482 0.00000 -0.05771 -0.05805 -2.41053 D80 -1.76735 0.00193 0.00000 0.02354 0.02323 -1.74412 D81 2.50911 0.00491 0.00000 0.04022 0.03995 2.54906 D82 0.11904 0.00022 0.00000 -0.02071 -0.02139 0.09764 D83 -1.77033 0.00710 0.00000 0.08640 0.08651 -1.68382 D84 2.15234 0.00183 0.00000 0.04619 0.04550 2.19785 D85 -2.12651 -0.00041 0.00000 0.02220 0.02227 -2.10424 D86 1.01602 -0.00075 0.00000 0.01736 0.01749 1.03350 D87 -0.05021 -0.00039 0.00000 -0.00632 -0.00645 -0.05667 D88 3.09232 -0.00073 0.00000 -0.01116 -0.01124 3.08107 D89 2.36950 0.00422 0.00000 0.05640 0.05636 2.42586 D90 -0.77116 0.00388 0.00000 0.05156 0.05157 -0.71959 D91 0.04207 0.00072 0.00000 0.00680 0.00692 0.04899 D92 -3.10025 0.00099 0.00000 0.01057 0.01063 -3.08963 Item Value Threshold Converged? Maximum Force 0.012690 0.000450 NO RMS Force 0.002513 0.000300 NO Maximum Displacement 0.187724 0.001800 NO RMS Displacement 0.042296 0.001200 NO Predicted change in Energy=-8.237588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256245 -1.346397 0.043947 2 6 0 -1.287505 1.339548 0.202545 3 6 0 -2.174938 0.736178 -0.679452 4 6 0 -2.183570 -0.663590 -0.745342 5 1 0 -1.149150 -2.438510 -0.069697 6 1 0 -1.118485 2.425349 0.147707 7 1 0 -2.794366 1.335212 -1.361795 8 1 0 -2.826894 -1.194905 -1.460061 9 6 0 -1.057400 0.686252 1.525168 10 1 0 -0.157740 1.060402 2.081141 11 1 0 -1.934333 0.965119 2.174636 12 6 0 -0.969068 -0.833105 1.415427 13 1 0 -1.718566 -1.302683 2.108639 14 1 0 0.044907 -1.180427 1.748040 15 6 0 1.713384 1.137997 -0.551264 16 6 0 0.502220 0.658228 -1.240302 17 6 0 0.469002 -0.750465 -1.098273 18 6 0 1.645212 -1.125132 -0.263381 19 8 0 2.395269 0.034363 0.014455 20 1 0 0.143219 1.084578 -2.193030 21 1 0 0.188132 -1.413300 -1.926935 22 8 0 2.237719 2.223934 -0.346105 23 8 0 2.084294 -2.160489 0.215270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.690805 0.000000 3 C 2.388393 1.389068 0.000000 4 C 1.396114 2.390394 1.401345 0.000000 5 H 1.103220 3.790379 3.391561 2.162605 0.000000 6 H 3.775687 1.100245 2.157217 3.387254 4.868812 7 H 3.396020 2.172052 1.099147 2.179058 4.314768 8 H 2.179892 3.399621 2.182539 1.098628 2.508882 9 C 2.522938 1.493008 2.472192 2.871506 3.509437 10 H 3.339095 2.209845 3.434397 3.881384 4.225090 11 H 3.216014 2.108963 2.873347 3.352773 4.151895 12 C 1.492278 2.508566 2.881890 2.484486 2.194390 13 H 2.116271 3.286394 3.484061 2.961398 2.521802 14 H 2.150459 3.242553 3.807073 3.383812 2.512511 15 C 3.917294 3.100676 3.911131 4.297631 4.606235 16 C 2.959733 2.397732 2.736385 3.034082 3.699611 17 C 2.153202 3.024169 3.062015 2.677357 2.554579 18 C 2.926067 3.859089 4.269794 3.886500 3.093693 19 O 3.903963 3.911741 4.675559 4.693634 4.322625 20 H 3.587786 2.801921 2.790368 3.250513 4.311717 21 H 2.444398 3.780260 3.429369 2.753761 2.507730 22 O 5.010708 3.675645 4.668628 5.295751 5.769373 23 O 3.442572 4.859985 5.228027 4.623651 3.257861 6 7 8 9 10 6 H 0.000000 7 H 2.505110 0.000000 8 H 4.313910 2.532233 0.000000 9 C 2.219366 3.431145 3.947334 0.000000 10 H 2.554267 4.345242 4.975027 1.121821 0.000000 11 H 2.627988 3.658275 4.321272 1.126316 1.781601 12 C 3.499566 3.968157 3.442505 1.525874 2.164901 13 H 4.254829 4.489961 3.738399 2.175647 2.832155 14 H 4.112927 4.905200 4.305735 2.179276 2.274497 15 C 3.188311 4.584285 5.184830 3.491832 3.230586 16 C 2.770554 3.367573 3.816463 3.175063 3.410173 17 C 3.762762 3.881889 3.345347 3.358050 3.712239 18 C 4.518068 5.193232 4.629972 3.712699 3.677497 19 O 4.252181 5.524363 5.563837 3.824675 3.441193 20 H 2.978022 3.063197 3.815083 3.927486 4.284822 21 H 4.554846 4.094996 3.058767 4.228059 4.722659 22 O 3.398312 5.209927 6.211253 4.089491 3.603270 23 O 5.593950 6.205512 5.278149 4.437343 4.345381 11 12 13 14 15 11 H 0.000000 12 C 2.177555 0.000000 13 H 2.278999 1.123741 0.000000 14 H 2.950041 1.122234 1.804110 0.000000 15 C 4.557002 3.866350 4.980992 3.666839 0.000000 16 C 4.206278 3.382552 4.471294 3.538358 1.473727 17 C 4.408081 2.897164 3.921056 2.909677 2.326799 18 C 4.808973 3.120599 4.119831 2.570963 2.282383 19 O 4.927286 3.746196 4.805927 3.163105 1.415279 20 H 4.838078 4.235050 5.260191 4.546641 2.272370 21 H 5.194673 3.584288 4.464705 3.685130 3.275359 22 O 5.034359 4.767805 5.840803 4.558897 1.223224 23 O 5.455081 3.539116 4.333869 2.732948 3.406634 16 17 18 19 20 16 C 0.000000 17 C 1.416225 0.000000 18 C 2.332634 1.490265 0.000000 19 O 2.355263 2.358946 1.408619 0.000000 20 H 1.103787 2.161483 3.295807 3.323804 0.000000 21 H 2.204846 1.097688 2.230142 3.276611 2.512412 22 O 2.502595 3.541351 3.402080 2.224646 3.015990 23 O 3.544971 2.514504 1.222238 2.225850 4.483095 21 22 23 21 H 0.000000 22 O 4.464225 0.000000 23 O 2.956817 4.422878 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 -1.479637 -1.257905 -0.181845 2 6 0 -1.403075 1.381743 0.334708 3 6 0 -2.226503 0.951249 -0.697838 4 6 0 -2.292823 -0.425115 -0.952769 5 1 0 -1.412117 -2.330316 -0.431784 6 1 0 -1.179873 2.453684 0.442706 7 1 0 -2.747928 1.669194 -1.346528 8 1 0 -2.886670 -0.820341 -1.788308 9 6 0 -1.333943 0.549534 1.572336 10 1 0 -0.476911 0.794870 2.253357 11 1 0 -2.256604 0.792317 2.170952 12 6 0 -1.305054 -0.945160 1.266811 13 1 0 -2.139642 -1.456311 1.819062 14 1 0 -0.345571 -1.391532 1.640382 15 6 0 1.644841 1.104821 -0.163001 16 6 0 0.486335 0.790488 -1.017945 17 6 0 0.374782 -0.620333 -1.071179 18 6 0 1.445054 -1.168630 -0.190964 19 8 0 2.216646 -0.101035 0.308129 20 1 0 0.242395 1.357471 -1.933023 21 1 0 0.146398 -1.152106 -2.003905 22 8 0 2.195788 2.122273 0.233893 23 8 0 1.787148 -2.281373 0.181378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2093801 0.7918778 0.6291820 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8416026477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.001819 -0.007468 0.003432 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6707633. 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. Inv3: Mode=1 IEnd= 9687627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1761 334. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-11 for 1748 1733. Error on total polarization charges = -0.00028 SCF Done: E(RAM1) = -0.467949788027E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8626351. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=5.86D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=5.36D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.15D-03 Max=1.24D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.35D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.75D-04 Max=3.58D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=5.83D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.17D-05 Max=2.07D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.23D-06 Max=3.85D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=3.90D-07 Max=3.23D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=4.88D-08 Max=3.57D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=4.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 151.37 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.007011260 -0.005775440 0.002876579 2 6 -0.003788633 0.004122385 0.000945144 3 6 0.002336830 0.000089103 0.000981442 4 6 0.002421688 0.000905948 0.002689157 5 1 0.002697109 -0.000007417 -0.001840007 6 1 0.004006867 -0.000100220 -0.000404107 7 1 0.002857983 -0.000001104 -0.003306322 8 1 0.002502952 0.000308813 -0.003168358 9 6 0.007244707 -0.005780778 -0.005817855 10 1 0.001144044 0.003295081 -0.005886611 11 1 -0.001524942 0.000342143 -0.000638082 12 6 0.006093567 0.003848188 -0.004071927 13 1 -0.000299474 -0.000192752 0.000904981 14 1 0.000550733 -0.000460135 0.000077759 15 6 -0.009224980 0.002769041 0.005090577 16 6 -0.003715414 -0.015617230 -0.006767424 17 6 0.004556146 0.003316141 -0.004240169 18 6 -0.006382596 0.001889147 0.002787191 19 8 0.000609860 -0.000088473 0.002065166 20 1 -0.004290271 0.010169035 0.013674340 21 1 -0.005677339 -0.003156349 0.004217826 22 8 0.002670392 0.001655518 -0.000504600 23 8 0.002222032 -0.001530645 0.000335300 ------------------------------------------------------------------- Cartesian Forces: Max 0.015617230 RMS 0.004439798 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010329945 RMS 0.001991713 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 --- -0.06561 0.00118 0.00184 0.00423 0.00733 Eigenvalues --- 0.00831 0.01017 0.01100 0.01238 0.01369 Eigenvalues --- 0.01753 0.01783 0.02349 0.02488 0.02675 Eigenvalues --- 0.02884 0.03113 0.03243 0.03343 0.03462 Eigenvalues --- 0.03655 0.03862 0.03868 0.04415 0.04580 Eigenvalues --- 0.04831 0.05239 0.05582 0.06328 0.07768 Eigenvalues --- 0.08175 0.08905 0.10789 0.11030 0.11250 Eigenvalues --- 0.12058 0.14090 0.15817 0.16340 0.23860 Eigenvalues --- 0.25519 0.30282 0.30889 0.31644 0.31845 Eigenvalues --- 0.32918 0.34249 0.34992 0.35323 0.35761 Eigenvalues --- 0.36305 0.36884 0.37501 0.38207 0.38540 Eigenvalues --- 0.39806 0.41817 0.49321 0.52771 0.60607 Eigenvalues --- 0.66534 1.15398 1.171451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 R1 D79 1 0.62678 0.52289 -0.13849 -0.12956 -0.12649 R15 R9 R5 D90 D4 1 0.12369 0.12291 -0.11112 0.11027 -0.11018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06397 -0.12956 -0.00321 -0.06561 2 R2 -0.00498 -0.00343 -0.00151 0.00118 3 R3 0.03991 -0.01208 -0.00499 0.00184 4 R4 -0.39426 0.62678 -0.00643 0.00423 5 R5 0.06253 -0.11112 -0.00404 0.00733 6 R6 -0.00353 0.00016 -0.00498 0.00831 7 R7 0.03693 -0.01102 -0.00425 0.01017 8 R8 -0.54204 0.52289 0.00074 0.01100 9 R9 -0.03837 0.12291 0.00729 0.01238 10 R10 -0.00617 -0.00132 0.00186 0.01369 11 R11 -0.00592 -0.00043 0.00616 0.01753 12 R12 0.00466 -0.00733 -0.00468 0.01783 13 R13 -0.01604 -0.00082 -0.00049 0.02349 14 R14 0.02207 0.00253 -0.00203 0.02488 15 R15 -0.21733 0.12369 -0.00261 0.02675 16 R16 -0.01455 0.00071 -0.00127 0.02884 17 R17 -0.01295 -0.00015 -0.00534 0.03113 18 R18 0.02312 0.03205 -0.00059 0.03243 19 R19 -0.01373 -0.00588 -0.00199 0.03343 20 R20 -0.01249 -0.00901 -0.00287 0.03462 21 R21 0.06718 -0.13849 -0.00436 0.03655 22 R22 0.00629 -0.01197 -0.00016 0.03862 23 R23 0.01794 0.00954 0.00108 0.03868 24 R24 -0.00122 -0.00828 0.00289 0.04415 25 R25 -0.00882 0.00679 -0.00417 0.04580 26 R26 -0.01201 -0.00669 0.00257 0.04831 27 A1 -0.02510 0.01941 -0.01128 0.05239 28 A2 -0.02905 0.04611 -0.01096 0.05582 29 A3 0.02663 -0.05803 0.00239 0.06328 30 A4 -0.01524 0.00259 -0.00099 0.07768 31 A5 0.05541 -0.02278 0.00172 0.08175 32 A6 0.04912 -0.04698 0.00127 0.08905 33 A7 -0.01428 0.00903 0.00217 0.10789 34 A8 -0.02468 0.03385 0.00025 0.11030 35 A9 0.06086 -0.03350 0.00012 0.11250 36 A10 -0.02633 -0.00482 0.00000 0.12058 37 A11 0.04784 -0.02041 -0.00026 0.14090 38 A12 0.03535 -0.02805 0.00045 0.15817 39 A13 -0.02026 0.01043 0.00275 0.16340 40 A14 0.00322 0.02417 -0.00064 0.23860 41 A15 0.01874 -0.03450 0.00075 0.25519 42 A16 -0.01244 0.01070 0.00125 0.30282 43 A17 0.00081 0.02473 0.00091 0.30889 44 A18 0.01439 -0.03563 0.00042 0.31644 45 A19 -0.01698 -0.02691 0.00019 0.31845 46 A20 0.00201 -0.00371 -0.00097 0.32918 47 A21 -0.01505 0.01774 0.00127 0.34249 48 A22 0.00818 0.01208 0.00096 0.34992 49 A23 0.01361 0.01748 0.00105 0.35323 50 A24 0.01080 -0.01837 0.00000 0.35761 51 A25 -0.00236 0.07320 0.00020 0.36305 52 A26 -0.02497 0.00740 -0.00064 0.36884 53 A27 0.01050 -0.01493 -0.00054 0.37501 54 A28 0.00029 0.00595 0.00027 0.38207 55 A29 0.00443 -0.00917 0.00111 0.38540 56 A30 0.01307 0.00793 0.00259 0.39806 57 A31 -0.00222 0.00185 -0.00105 0.41817 58 A32 0.00319 -0.01404 0.00303 0.49321 59 A33 -0.03251 -0.00209 -0.00025 0.52771 60 A34 0.02940 0.01621 -0.00052 0.60607 61 A35 0.00518 -0.02094 -0.00094 0.66534 62 A36 0.04264 -0.01838 0.00098 1.15398 63 A37 0.07724 -0.05142 0.00290 1.17145 64 A38 -0.00994 0.01393 0.000001000.00000 65 A39 -0.06597 0.00797 0.000001000.00000 66 A40 -0.00885 0.04123 0.000001000.00000 67 A41 -0.00606 -0.01048 0.000001000.00000 68 A42 0.01831 -0.03906 0.000001000.00000 69 A43 0.10621 -0.08784 0.000001000.00000 70 A44 -0.01674 0.02627 0.000001000.00000 71 A45 -0.04616 0.04958 0.000001000.00000 72 A46 -0.02254 0.02073 0.000001000.00000 73 A47 0.00879 -0.01601 0.000001000.00000 74 A48 -0.03317 0.00686 0.000001000.00000 75 A49 0.02438 0.00915 0.000001000.00000 76 A50 0.01588 -0.01207 0.000001000.00000 77 A51 -0.08337 0.07868 0.000001000.00000 78 D1 -0.03603 0.02849 0.000001000.00000 79 D2 -0.00432 0.02407 0.000001000.00000 80 D3 0.10461 -0.10576 0.000001000.00000 81 D4 0.13632 -0.11018 0.000001000.00000 82 D5 0.03904 -0.02849 0.000001000.00000 83 D6 0.07075 -0.03291 0.000001000.00000 84 D7 -0.12863 0.10386 0.000001000.00000 85 D8 -0.13129 0.08665 0.000001000.00000 86 D9 -0.12799 0.08370 0.000001000.00000 87 D10 0.00831 -0.02857 0.000001000.00000 88 D11 0.00565 -0.04577 0.000001000.00000 89 D12 0.00896 -0.04872 0.000001000.00000 90 D13 -0.07719 0.02262 0.000001000.00000 91 D14 -0.07985 0.00541 0.000001000.00000 92 D15 -0.07655 0.00246 0.000001000.00000 93 D16 0.03227 0.00274 0.000001000.00000 94 D17 0.01965 0.00751 0.000001000.00000 95 D18 0.03488 -0.00745 0.000001000.00000 96 D19 0.02341 0.00518 0.000001000.00000 97 D20 0.01079 0.00994 0.000001000.00000 98 D21 0.02601 -0.00501 0.000001000.00000 99 D22 0.04100 -0.01381 0.000001000.00000 100 D23 0.02838 -0.00905 0.000001000.00000 101 D24 0.04361 -0.02400 0.000001000.00000 102 D25 0.04930 0.00972 0.000001000.00000 103 D26 0.02530 0.01017 0.000001000.00000 104 D27 -0.11028 0.09749 0.000001000.00000 105 D28 -0.13428 0.09794 0.000001000.00000 106 D29 -0.03986 0.05192 0.000001000.00000 107 D30 -0.06386 0.05237 0.000001000.00000 108 D31 0.06561 -0.07043 0.000001000.00000 109 D32 0.06772 -0.07264 0.000001000.00000 110 D33 0.07359 -0.08732 0.000001000.00000 111 D34 -0.08633 0.01820 0.000001000.00000 112 D35 -0.08423 0.01600 0.000001000.00000 113 D36 -0.07836 0.00131 0.000001000.00000 114 D37 -0.01822 -0.02702 0.000001000.00000 115 D38 -0.01612 -0.02922 0.000001000.00000 116 D39 -0.01025 -0.04391 0.000001000.00000 117 D40 0.02446 -0.01490 0.000001000.00000 118 D41 0.03018 -0.01295 0.000001000.00000 119 D42 0.06119 0.00750 0.000001000.00000 120 D43 0.02812 -0.01836 0.000001000.00000 121 D44 0.03383 -0.01641 0.000001000.00000 122 D45 0.06485 0.00404 0.000001000.00000 123 D46 0.02368 0.00575 0.000001000.00000 124 D47 0.02939 0.00769 0.000001000.00000 125 D48 0.06041 0.02814 0.000001000.00000 126 D49 0.01999 0.00335 0.000001000.00000 127 D50 -0.01083 0.00409 0.000001000.00000 128 D51 0.04312 0.00583 0.000001000.00000 129 D52 0.01230 0.00656 0.000001000.00000 130 D53 0.06647 -0.03227 0.000001000.00000 131 D54 0.06764 -0.02146 0.000001000.00000 132 D55 0.04454 -0.01467 0.000001000.00000 133 D56 0.04279 -0.01437 0.000001000.00000 134 D57 0.04264 0.00617 0.000001000.00000 135 D58 0.03515 0.00469 0.000001000.00000 136 D59 0.06576 -0.00603 0.000001000.00000 137 D60 0.06561 0.01450 0.000001000.00000 138 D61 0.05812 0.01303 0.000001000.00000 139 D62 0.04304 -0.02004 0.000001000.00000 140 D63 0.04289 0.00050 0.000001000.00000 141 D64 0.03540 -0.00098 0.000001000.00000 142 D65 0.15281 -0.02069 0.000001000.00000 143 D66 0.04827 -0.00326 0.000001000.00000 144 D67 0.00259 0.02053 0.000001000.00000 145 D68 0.11858 -0.08268 0.000001000.00000 146 D69 0.04235 -0.00887 0.000001000.00000 147 D70 -0.00333 0.01491 0.000001000.00000 148 D71 0.11266 -0.08829 0.000001000.00000 149 D72 0.00952 -0.03897 0.000001000.00000 150 D73 0.01330 -0.03483 0.000001000.00000 151 D74 -0.02341 -0.00587 0.000001000.00000 152 D75 -0.03290 0.03105 0.000001000.00000 153 D76 0.08491 -0.10074 0.000001000.00000 154 D77 -0.00398 -0.03161 0.000001000.00000 155 D78 -0.01347 0.00530 0.000001000.00000 156 D79 0.10434 -0.12649 0.000001000.00000 157 D80 -0.13827 0.05085 0.000001000.00000 158 D81 -0.14776 0.08776 0.000001000.00000 159 D82 -0.02995 -0.04403 0.000001000.00000 160 D83 0.06964 0.04787 0.000001000.00000 161 D84 0.20027 -0.05388 0.000001000.00000 162 D85 0.02551 -0.01080 0.000001000.00000 163 D86 0.02326 -0.01029 0.000001000.00000 164 D87 0.01959 -0.02932 0.000001000.00000 165 D88 0.01734 -0.02881 0.000001000.00000 166 D89 -0.10397 0.10977 0.000001000.00000 167 D90 -0.10622 0.11027 0.000001000.00000 168 D91 -0.01700 0.04061 0.000001000.00000 169 D92 -0.01513 0.04021 0.000001000.00000 RFO step: Lambda0=1.563197435D-04 Lambda=-1.57700295D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.04553250 RMS(Int)= 0.00167734 Iteration 2 RMS(Cart)= 0.00157228 RMS(Int)= 0.00048556 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00048555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63827 -0.00141 0.00000 -0.00688 -0.00671 2.63157 R2 2.08478 0.00046 0.00000 -0.00064 -0.00064 2.08414 R3 2.82000 -0.00096 0.00000 -0.00429 -0.00388 2.81612 R4 4.06896 -0.00771 0.00000 0.02848 0.02849 4.09745 R5 2.62496 -0.00105 0.00000 -0.00066 -0.00081 2.62415 R6 2.07916 0.00054 0.00000 0.00059 0.00059 2.07975 R7 2.82138 -0.00093 0.00000 -0.00323 -0.00336 2.81802 R8 4.53106 -0.01033 0.00000 -0.16007 -0.16022 4.37084 R9 2.64816 0.00201 0.00000 0.00258 0.00260 2.65076 R10 2.07709 0.00044 0.00000 0.00109 0.00109 2.07818 R11 2.07611 0.00045 0.00000 0.00126 0.00126 2.07737 R12 2.11993 0.00091 0.00000 0.00119 0.00179 2.12172 R13 2.12843 0.00090 0.00000 0.00260 0.00260 2.13103 R14 2.88348 -0.00022 0.00000 -0.00348 -0.00330 2.88019 R15 8.09714 -0.00867 0.00000 -0.21479 -0.21504 7.88210 R16 2.12356 0.00084 0.00000 0.00276 0.00276 2.12632 R17 2.12071 0.00066 0.00000 0.00143 0.00143 2.12215 R18 2.78494 -0.00096 0.00000 0.00318 0.00314 2.78808 R19 2.67449 0.00057 0.00000 -0.00081 -0.00104 2.67345 R20 2.31156 0.00253 0.00000 0.00069 0.00069 2.31225 R21 2.67628 -0.00080 0.00000 -0.00812 -0.00808 2.66819 R22 2.08585 0.00058 0.00000 -0.00505 -0.00487 2.08098 R23 2.81619 -0.00086 0.00000 -0.00530 -0.00514 2.81106 R24 2.07433 0.00018 0.00000 -0.00263 -0.00263 2.07170 R25 2.66190 0.00018 0.00000 0.00429 0.00418 2.66608 R26 2.30969 0.00223 0.00000 0.00139 0.00139 2.31108 A1 2.08334 0.00063 0.00000 0.01095 0.01025 2.09358 A2 2.07052 0.00123 0.00000 0.01465 0.01349 2.08400 A3 1.66789 -0.00321 0.00000 -0.03108 -0.03070 1.63719 A4 2.00038 0.00051 0.00000 0.00938 0.00877 2.00916 A5 1.71283 0.00019 0.00000 0.00265 0.00284 1.71567 A6 1.81125 -0.00139 0.00000 -0.03714 -0.03726 1.77398 A7 2.08882 0.00051 0.00000 0.01095 0.01076 2.09958 A8 2.06110 0.00112 0.00000 0.00736 0.00710 2.06820 A9 1.54214 -0.00324 0.00000 -0.01378 -0.01367 1.52848 A10 2.04014 0.00026 0.00000 -0.00095 -0.00134 2.03880 A11 1.70698 -0.00017 0.00000 -0.01309 -0.01283 1.69415 A12 1.86890 -0.00075 0.00000 -0.00995 -0.01014 1.85876 A13 2.05745 0.00020 0.00000 0.00443 0.00423 2.06168 A14 2.11470 -0.00003 0.00000 -0.00137 -0.00142 2.11328 A15 2.10799 -0.00024 0.00000 -0.00507 -0.00516 2.10282 A16 2.04638 0.00042 0.00000 0.00805 0.00816 2.05453 A17 2.11789 -0.00013 0.00000 -0.00297 -0.00325 2.11464 A18 2.11445 -0.00040 0.00000 -0.00774 -0.00797 2.10649 A19 2.00061 0.00021 0.00000 -0.00992 -0.01022 1.99039 A20 1.85718 -0.00059 0.00000 -0.00255 -0.00238 1.85480 A21 1.96158 0.00074 0.00000 0.01016 0.00981 1.97138 A22 1.82972 0.00001 0.00000 0.00222 0.00206 1.83179 A23 1.89791 -0.00014 0.00000 0.00591 0.00660 1.90451 A24 1.91036 -0.00034 0.00000 -0.00688 -0.00694 1.90343 A25 1.11947 -0.00166 0.00000 -0.00209 -0.00229 1.11718 A26 1.97954 0.00049 0.00000 0.00259 0.00275 1.98229 A27 1.87010 -0.00033 0.00000 0.00005 0.00011 1.87022 A28 1.91752 0.00012 0.00000 0.00253 0.00235 1.91987 A29 1.91040 -0.00046 0.00000 -0.00392 -0.00405 1.90634 A30 1.91682 0.00015 0.00000 0.00274 0.00276 1.91958 A31 1.86551 -0.00003 0.00000 -0.00458 -0.00455 1.86096 A32 1.90603 0.00010 0.00000 -0.00256 -0.00257 1.90346 A33 2.37418 0.00109 0.00000 0.00285 0.00284 2.37702 A34 2.00282 -0.00118 0.00000 -0.00019 -0.00020 2.00263 A35 1.81274 -0.00347 0.00000 -0.05446 -0.05493 1.75780 A36 1.77704 0.00132 0.00000 0.03816 0.03843 1.81547 A37 1.73846 -0.00191 0.00000 -0.05154 -0.05202 1.68644 A38 1.87151 0.00019 0.00000 0.00208 0.00233 1.87384 A39 2.14732 0.00110 0.00000 0.00786 0.00369 2.15101 A40 2.05233 0.00161 0.00000 0.04072 0.04136 2.09369 A41 1.92547 0.00059 0.00000 -0.02173 -0.02178 1.90370 A42 1.83965 -0.00229 0.00000 -0.01651 -0.01690 1.82275 A43 1.59912 -0.00222 0.00000 -0.02650 -0.02570 1.57342 A44 1.86267 0.00017 0.00000 0.00168 0.00123 1.86390 A45 2.13049 0.00143 0.00000 0.02682 0.02594 2.15643 A46 2.06356 0.00114 0.00000 0.01755 0.01651 2.08007 A47 1.90056 0.00016 0.00000 0.00008 0.00038 1.90094 A48 2.36871 0.00113 0.00000 0.00542 0.00526 2.37398 A49 2.01391 -0.00129 0.00000 -0.00552 -0.00568 2.00823 A50 1.88231 -0.00063 0.00000 -0.00114 -0.00125 1.88106 A51 0.57290 0.00061 0.00000 0.02932 0.02937 0.60226 D1 -3.01446 0.00141 0.00000 0.02850 0.02863 -2.98583 D2 0.02684 0.00013 0.00000 -0.00177 -0.00176 0.02509 D3 0.67873 -0.00339 0.00000 -0.04294 -0.04320 0.63553 D4 -2.56315 -0.00467 0.00000 -0.07320 -0.07359 -2.63674 D5 -1.22390 -0.00015 0.00000 0.01547 0.01564 -1.20826 D6 1.81740 -0.00142 0.00000 -0.01480 -0.01475 1.80265 D7 -0.57651 0.00341 0.00000 0.04524 0.04549 -0.53102 D8 1.53361 0.00291 0.00000 0.04198 0.04219 1.57581 D9 -2.72907 0.00276 0.00000 0.03790 0.03809 -2.69097 D10 3.09140 -0.00119 0.00000 -0.02329 -0.02336 3.06804 D11 -1.08166 -0.00169 0.00000 -0.02655 -0.02665 -1.10832 D12 0.93885 -0.00184 0.00000 -0.03063 -0.03075 0.90809 D13 1.24447 -0.00086 0.00000 -0.00972 -0.00959 1.23488 D14 -2.92860 -0.00135 0.00000 -0.01298 -0.01289 -2.94148 D15 -0.90809 -0.00150 0.00000 -0.01706 -0.01699 -0.92507 D16 0.92561 0.00001 0.00000 -0.00782 -0.00730 0.91831 D17 2.93020 -0.00073 0.00000 -0.02503 -0.02446 2.90574 D18 -1.26009 -0.00070 0.00000 -0.01853 -0.01819 -1.27829 D19 3.03352 -0.00002 0.00000 -0.00300 -0.00294 3.03058 D20 -1.24508 -0.00076 0.00000 -0.02020 -0.02010 -1.26518 D21 0.84781 -0.00074 0.00000 -0.01370 -0.01383 0.83398 D22 -1.19156 0.00019 0.00000 -0.00286 -0.00321 -1.19476 D23 0.81303 -0.00055 0.00000 -0.02006 -0.02037 0.79266 D24 2.90592 -0.00052 0.00000 -0.01356 -0.01410 2.89182 D25 2.94267 -0.00098 0.00000 -0.00516 -0.00531 2.93736 D26 -0.11577 0.00003 0.00000 0.02259 0.02244 -0.09333 D27 -0.66275 0.00352 0.00000 0.03513 0.03518 -0.62757 D28 2.56200 0.00453 0.00000 0.06288 0.06293 2.62493 D29 1.23142 0.00104 0.00000 0.01722 0.01698 1.24840 D30 -1.82702 0.00205 0.00000 0.04498 0.04474 -1.78229 D31 2.88494 -0.00232 0.00000 -0.02018 -0.01994 2.86500 D32 -1.38449 -0.00257 0.00000 -0.02450 -0.02444 -1.40893 D33 0.70627 -0.00294 0.00000 -0.02873 -0.02885 0.67742 D34 -0.70758 0.00211 0.00000 0.02207 0.02227 -0.68531 D35 1.30617 0.00187 0.00000 0.01776 0.01778 1.32395 D36 -2.88626 0.00149 0.00000 0.01353 0.01337 -2.87289 D37 1.18375 0.00156 0.00000 -0.00075 -0.00038 1.18337 D38 -3.08569 0.00131 0.00000 -0.00507 -0.00487 -3.09056 D39 -0.99493 0.00094 0.00000 -0.00929 -0.00928 -1.00421 D40 -3.11732 -0.00073 0.00000 -0.00724 -0.00607 -3.12338 D41 -1.17469 -0.00118 0.00000 -0.00925 -0.00932 -1.18401 D42 0.93748 0.00031 0.00000 0.02889 0.02830 0.96578 D43 1.07601 -0.00078 0.00000 -0.01577 -0.01470 1.06130 D44 3.01864 -0.00124 0.00000 -0.01778 -0.01796 3.00068 D45 -1.15239 0.00026 0.00000 0.02037 0.01967 -1.13272 D46 -1.04129 -0.00073 0.00000 -0.00546 -0.00432 -1.04561 D47 0.90134 -0.00119 0.00000 -0.00747 -0.00758 0.89376 D48 3.01351 0.00031 0.00000 0.03067 0.03004 3.04355 D49 -0.04540 -0.00019 0.00000 0.00364 0.00338 -0.04203 D50 -3.08691 0.00107 0.00000 0.03355 0.03334 -3.05358 D51 3.01337 -0.00118 0.00000 -0.02382 -0.02402 2.98935 D52 -0.02814 0.00008 0.00000 0.00609 0.00594 -0.02220 D53 -0.55885 0.00024 0.00000 0.02078 0.02111 -0.53774 D54 -2.58846 0.00083 0.00000 0.02763 0.02798 -2.56048 D55 1.65298 0.00128 0.00000 0.03167 0.03183 1.68481 D56 -0.09384 -0.00041 0.00000 -0.01087 -0.01072 -0.10456 D57 -2.18110 0.00000 0.00000 -0.00989 -0.00983 -2.19093 D58 2.05910 0.00021 0.00000 -0.00365 -0.00355 2.05555 D59 -2.32791 -0.00115 0.00000 -0.01009 -0.00992 -2.33782 D60 1.86802 -0.00073 0.00000 -0.00912 -0.00902 1.85900 D61 -0.17497 -0.00052 0.00000 -0.00287 -0.00274 -0.17771 D62 1.96574 -0.00091 0.00000 -0.01226 -0.01221 1.95353 D63 -0.12152 -0.00050 0.00000 -0.01129 -0.01131 -0.13284 D64 -2.16451 -0.00028 0.00000 -0.00504 -0.00503 -2.16954 D65 -1.97817 0.00208 0.00000 0.04890 0.04757 -1.93060 D66 1.86044 0.00058 0.00000 0.02512 0.02519 1.88563 D67 -0.01229 0.00046 0.00000 0.00408 0.00406 -0.00823 D68 -2.47781 -0.00410 0.00000 -0.08118 -0.08133 -2.55914 D69 -1.26074 0.00056 0.00000 0.01905 0.01913 -1.24160 D70 -3.13347 0.00043 0.00000 -0.00200 -0.00199 -3.13546 D71 0.68420 -0.00412 0.00000 -0.08726 -0.08739 0.59681 D72 -0.02348 -0.00061 0.00000 -0.00227 -0.00229 -0.02577 D73 3.10250 -0.00056 0.00000 0.00242 0.00238 3.10488 D74 0.13314 0.00082 0.00000 0.01063 0.01086 0.14400 D75 -1.85686 0.00311 0.00000 0.03985 0.04040 -1.81646 D76 1.97491 -0.00083 0.00000 -0.02536 -0.02529 1.94962 D77 2.03089 -0.00241 0.00000 -0.03321 -0.03350 1.99739 D78 0.04089 -0.00011 0.00000 -0.00399 -0.00396 0.03692 D79 -2.41053 -0.00406 0.00000 -0.06920 -0.06965 -2.48018 D80 -1.74412 0.00167 0.00000 0.03296 0.03231 -1.71182 D81 2.54906 0.00397 0.00000 0.06218 0.06184 2.61091 D82 0.09764 0.00002 0.00000 -0.00303 -0.00384 0.09380 D83 -1.68382 0.00618 0.00000 0.13205 0.13191 -1.55191 D84 2.19785 0.00172 0.00000 0.05383 0.05235 2.25020 D85 -2.10424 0.00007 0.00000 0.03473 0.03480 -2.06944 D86 1.03350 -0.00026 0.00000 0.02898 0.02903 1.06253 D87 -0.05667 -0.00027 0.00000 0.00274 0.00269 -0.05397 D88 3.08107 -0.00060 0.00000 -0.00300 -0.00307 3.07800 D89 2.42586 0.00366 0.00000 0.06964 0.06971 2.49557 D90 -0.71959 0.00333 0.00000 0.06389 0.06394 -0.65565 D91 0.04899 0.00053 0.00000 -0.00027 -0.00021 0.04878 D92 -3.08963 0.00078 0.00000 0.00415 0.00418 -3.08544 Item Value Threshold Converged? Maximum Force 0.010330 0.000450 NO RMS Force 0.001992 0.000300 NO Maximum Displacement 0.212490 0.001800 NO RMS Displacement 0.046146 0.001200 NO Predicted change in Energy=-8.069882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280945 -1.367256 0.051026 2 6 0 -1.248851 1.335075 0.178156 3 6 0 -2.139646 0.734984 -0.702014 4 6 0 -2.177711 -0.666352 -0.751334 5 1 0 -1.175291 -2.458920 -0.064957 6 1 0 -1.048065 2.415283 0.114424 7 1 0 -2.722967 1.334381 -1.416057 8 1 0 -2.805983 -1.184981 -1.489405 9 6 0 -1.000559 0.681255 1.495213 10 1 0 -0.083413 1.053664 2.025082 11 1 0 -1.861346 0.975856 2.161504 12 6 0 -0.940772 -0.838863 1.402267 13 1 0 -1.677065 -1.283662 2.127598 14 1 0 0.075420 -1.202652 1.712301 15 6 0 1.632400 1.150092 -0.499745 16 6 0 0.452860 0.645830 -1.228558 17 6 0 0.450518 -0.760665 -1.104616 18 6 0 1.612397 -1.118517 -0.247427 19 8 0 2.327667 0.056161 0.067152 20 1 0 0.060908 1.117967 -2.142954 21 1 0 0.152938 -1.439646 -1.912265 22 8 0 2.125274 2.245770 -0.267929 23 8 0 2.067327 -2.146643 0.233878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.705509 0.000000 3 C 2.392456 1.388642 0.000000 4 C 1.392565 2.394252 1.402720 0.000000 5 H 1.102881 3.802487 3.396593 2.165470 0.000000 6 H 3.790231 1.100557 2.163683 3.394423 4.879161 7 H 3.395674 2.171298 1.099726 2.177635 4.313920 8 H 2.175291 3.399427 2.179508 1.099295 2.512195 9 C 2.522040 1.491230 2.475523 2.872055 3.510749 10 H 3.345419 2.201947 3.430263 3.879823 4.230687 11 H 3.206423 2.106622 2.887076 3.358803 4.150359 12 C 1.490224 2.513835 2.888302 2.489533 2.198256 13 H 2.115667 3.292639 3.506511 2.986631 2.537775 14 H 2.150965 3.247668 3.806556 3.381377 2.510206 15 C 3.889469 2.965700 3.800205 4.228441 4.593162 16 C 2.948886 2.312947 2.646938 2.978165 3.693821 17 C 2.168277 2.987555 3.017947 2.653543 2.570645 18 C 2.919310 3.793148 4.209506 3.850103 3.098577 19 O 3.879234 3.799924 4.583591 4.635772 4.314372 20 H 3.576374 2.673978 2.658086 3.183051 4.317451 21 H 2.432236 3.746191 3.383735 2.716187 2.493122 22 O 4.975743 3.523219 4.545377 5.218220 5.750569 23 O 3.442644 4.808585 5.184427 4.602418 3.271298 6 7 8 9 10 6 H 0.000000 7 H 2.513169 0.000000 8 H 4.315604 2.521796 0.000000 9 C 2.217135 3.445106 3.956050 0.000000 10 H 2.536764 4.345974 4.977503 1.122768 0.000000 11 H 2.631333 3.697279 4.346342 1.127691 1.784856 12 C 3.501359 3.980221 3.458406 1.524130 2.169014 13 H 4.258016 4.528306 3.790369 2.172204 2.830783 14 H 4.111554 4.904501 4.307402 2.180359 2.283424 15 C 3.027012 4.454528 5.111872 3.336486 3.054188 16 C 2.680922 3.255017 3.746994 3.087493 3.322663 17 C 3.717318 3.815393 3.306494 3.308152 3.656758 18 C 4.438100 5.116423 4.590098 3.619877 3.571895 19 O 4.118648 5.416887 5.506148 3.675213 3.262179 20 H 2.829948 2.885338 3.734937 3.814930 4.171030 21 H 4.517782 4.026447 2.999812 4.176085 4.666386 22 O 3.200782 5.065005 6.130200 3.914998 3.399605 23 O 5.525495 6.147091 5.257722 4.358887 4.251595 11 12 13 14 15 11 H 0.000000 12 C 2.171889 0.000000 13 H 2.267274 1.125202 0.000000 14 H 2.949363 1.122992 1.802842 0.000000 15 C 4.395323 3.767600 4.876336 3.585071 0.000000 16 C 4.117886 3.326825 4.418518 3.493994 1.475386 17 C 4.362082 2.868147 3.904785 2.875947 2.326737 18 C 4.717651 3.052600 4.060612 2.491968 2.282685 19 O 4.772838 3.642293 4.698771 3.060023 1.414727 20 H 4.716314 4.171467 5.198652 4.499830 2.273930 21 H 5.146609 3.541648 4.437762 3.633133 3.300116 22 O 4.838178 4.658879 5.714300 4.473793 1.223591 23 O 5.375891 3.481965 4.283851 2.654156 3.405264 16 17 18 19 20 16 C 0.000000 17 C 1.411947 0.000000 18 C 2.328103 1.487546 0.000000 19 O 2.354034 2.358799 1.410830 0.000000 20 H 1.101209 2.181559 3.316927 3.339192 0.000000 21 H 2.215089 1.096297 2.237148 3.299239 2.569644 22 O 2.505911 3.541681 3.403218 2.224327 3.008200 23 O 3.541627 2.515268 1.222971 2.224392 4.509182 21 22 23 21 H 0.000000 22 O 4.491798 0.000000 23 O 2.961530 4.421364 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 -1.494772 -1.278918 -0.132781 2 6 0 -1.333448 1.381851 0.329886 3 6 0 -2.190417 0.945757 -0.671988 4 6 0 -2.296571 -0.434753 -0.896811 5 1 0 -1.437273 -2.353053 -0.376244 6 1 0 -1.073743 2.448079 0.413182 7 1 0 -2.691271 1.660143 -1.341463 8 1 0 -2.897708 -0.822757 -1.731399 9 6 0 -1.211079 0.560900 1.568769 10 1 0 -0.315148 0.811913 2.197185 11 1 0 -2.099911 0.823755 2.211088 12 6 0 -1.222787 -0.937875 1.292168 13 1 0 -2.029504 -1.422224 1.909172 14 1 0 -0.250542 -1.395863 1.617895 15 6 0 1.574721 1.109302 -0.183575 16 6 0 0.424462 0.767088 -1.041806 17 6 0 0.341590 -0.641479 -1.093443 18 6 0 1.421242 -1.167987 -0.215984 19 8 0 2.172044 -0.084101 0.285942 20 1 0 0.121685 1.368106 -1.913450 21 1 0 0.066547 -1.199619 -1.996049 22 8 0 2.105669 2.138027 0.212650 23 8 0 1.788440 -2.271650 0.161842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2077792 0.8251628 0.6486560 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5697848738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.003737 -0.010849 -0.001943 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6589351. 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. Inv3: Mode=1 IEnd= 9345675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 1756 1262. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 9.62D-14 for 1576 1564. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.547380280319E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8384713. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=5.45D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=4.52D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.35D-03 Max=1.14D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.61D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.98D-05 Max=6.28D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=9.27D-06 Max=1.70D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=1.83D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.57D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=4.65D-08 Max=3.28D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.97D-09 Max=3.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 146.89 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.005620591 -0.003436370 0.002873682 2 6 -0.001197077 0.002406650 0.000073639 3 6 -0.000402729 -0.000699845 0.000853932 4 6 0.000664828 0.001257909 0.001657636 5 1 0.001672269 0.000085546 -0.001329685 6 1 0.002070348 -0.000025402 -0.000116762 7 1 0.002037150 -0.000166807 -0.002151245 8 1 0.001758419 0.000222706 -0.001991583 9 6 0.004202130 -0.003630186 -0.002562031 10 1 0.000733219 0.002311538 -0.005722251 11 1 -0.000777196 0.000371421 -0.000481398 12 6 0.003681482 0.002014703 -0.002347523 13 1 0.000067320 -0.000086706 0.000593194 14 1 0.000133952 -0.000286476 0.000110980 15 6 -0.005392559 0.001998382 0.004030618 16 6 -0.001955934 -0.009564347 -0.005943629 17 6 0.005285615 0.001335866 -0.004092511 18 6 -0.003730117 0.001003543 0.002171284 19 8 -0.000289406 0.000091795 0.001788911 20 1 -0.002157302 0.006982040 0.010665504 21 1 -0.003775653 -0.002110756 0.003058223 22 8 0.001470856 0.000748082 -0.000678551 23 8 0.001520977 -0.000823286 -0.000460434 ------------------------------------------------------------------- Cartesian Forces: Max 0.010665504 RMS 0.003048827 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006640884 RMS 0.001191499 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 --- -0.05998 0.00105 0.00205 0.00723 0.00738 Eigenvalues --- 0.00926 0.01051 0.01122 0.01309 0.01489 Eigenvalues --- 0.01708 0.01842 0.02261 0.02495 0.02752 Eigenvalues --- 0.02914 0.03168 0.03304 0.03466 0.03639 Eigenvalues --- 0.03689 0.03874 0.03964 0.04545 0.04863 Eigenvalues --- 0.05322 0.05452 0.06009 0.06515 0.07821 Eigenvalues --- 0.08233 0.08983 0.10887 0.11045 0.11282 Eigenvalues --- 0.12211 0.14101 0.15827 0.16315 0.24083 Eigenvalues --- 0.25611 0.30271 0.31004 0.31599 0.31764 Eigenvalues --- 0.33095 0.34148 0.35000 0.35307 0.35774 Eigenvalues --- 0.36253 0.36954 0.37730 0.38290 0.38692 Eigenvalues --- 0.40004 0.42042 0.49498 0.53397 0.60550 Eigenvalues --- 0.66789 1.15151 1.168221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 D79 R1 1 0.60438 0.51577 -0.13740 -0.13544 -0.12763 R9 D4 R15 R5 D89 1 0.12442 -0.11668 0.11559 -0.11558 0.11511 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06534 -0.12763 -0.00021 -0.05998 2 R2 -0.00481 -0.00271 -0.00136 0.00105 3 R3 0.03939 -0.01013 -0.00373 0.00205 4 R4 -0.40115 0.60438 -0.00365 0.00723 5 R5 0.06234 -0.11558 -0.00188 0.00738 6 R6 -0.00369 -0.00033 -0.00394 0.00926 7 R7 0.03791 -0.01177 -0.00249 0.01051 8 R8 -0.50093 0.51577 0.00019 0.01122 9 R9 -0.03982 0.12442 -0.00512 0.01309 10 R10 -0.00646 -0.00072 0.00398 0.01489 11 R11 -0.00625 -0.00020 0.00176 0.01708 12 R12 0.00387 -0.00602 0.00511 0.01842 13 R13 -0.01671 -0.00025 -0.00011 0.02261 14 R14 0.02171 0.00400 -0.00123 0.02495 15 R15 -0.16126 0.11559 -0.00120 0.02752 16 R16 -0.01526 0.00062 0.00017 0.02914 17 R17 -0.01332 -0.00014 -0.00242 0.03168 18 R18 0.02157 0.02858 -0.00038 0.03304 19 R19 -0.01227 -0.00363 -0.00039 0.03466 20 R20 -0.01267 -0.00803 0.00299 0.03639 21 R21 0.06900 -0.13740 -0.00149 0.03689 22 R22 0.00706 -0.01114 -0.00020 0.03874 23 R23 0.01906 0.01145 0.00128 0.03964 24 R24 -0.00054 -0.00751 0.00077 0.04545 25 R25 -0.00842 0.00495 0.00032 0.04863 26 R26 -0.01237 -0.00649 -0.00210 0.05322 27 A1 -0.02500 0.01973 0.00463 0.05452 28 A2 -0.02720 0.04142 -0.00726 0.06009 29 A3 0.03341 -0.06536 -0.00186 0.06515 30 A4 -0.01476 -0.00101 -0.00070 0.07821 31 A5 0.05504 -0.01951 0.00050 0.08233 32 A6 0.05657 -0.04389 0.00074 0.08983 33 A7 -0.01518 0.00890 0.00112 0.10887 34 A8 -0.02311 0.03544 0.00007 0.11045 35 A9 0.06329 -0.04780 0.00003 0.11282 36 A10 -0.02433 -0.00288 0.00006 0.12211 37 A11 0.05207 -0.02322 -0.00011 0.14101 38 A12 0.03584 -0.02755 -0.00009 0.15827 39 A13 -0.02112 0.01394 0.00125 0.16315 40 A14 0.00369 0.02350 -0.00015 0.24083 41 A15 0.02031 -0.03672 0.00014 0.25611 42 A16 -0.01421 0.01122 0.00060 0.30271 43 A17 0.00211 0.02532 0.00045 0.31004 44 A18 0.01652 -0.03644 0.00024 0.31599 45 A19 -0.01424 -0.02376 0.00000 0.31764 46 A20 0.00265 -0.00577 -0.00038 0.33095 47 A21 -0.01670 0.01687 0.00045 0.34148 48 A22 0.00806 0.01018 0.00024 0.35000 49 A23 0.01058 0.01790 0.00058 0.35307 50 A24 0.01258 -0.01721 -0.00009 0.35774 51 A25 -0.00190 0.06697 0.00009 0.36253 52 A26 -0.02553 0.01095 -0.00024 0.36954 53 A27 0.01052 -0.01574 -0.00005 0.37730 54 A28 -0.00043 0.00347 0.00003 0.38290 55 A29 0.00568 -0.01190 0.00022 0.38692 56 A30 0.01217 0.00850 0.00058 0.40004 57 A31 -0.00101 0.00347 -0.00046 0.42042 58 A32 0.00225 -0.01291 0.00094 0.49498 59 A33 -0.03245 -0.00087 -0.00025 0.53397 60 A34 0.03025 0.01384 0.00029 0.60550 61 A35 0.01774 -0.02873 0.00021 0.66789 62 A36 0.03368 -0.01560 0.00031 1.15151 63 A37 0.08663 -0.05546 0.00144 1.16822 64 A38 -0.00889 0.01376 0.000001000.00000 65 A39 -0.05730 0.00244 0.000001000.00000 66 A40 -0.01962 0.04482 0.000001000.00000 67 A41 0.00178 -0.01333 0.000001000.00000 68 A42 0.02133 -0.04185 0.000001000.00000 69 A43 0.10993 -0.08656 0.000001000.00000 70 A44 -0.01723 0.02592 0.000001000.00000 71 A45 -0.04908 0.04738 0.000001000.00000 72 A46 -0.02100 0.01725 0.000001000.00000 73 A47 0.00793 -0.01604 0.000001000.00000 74 A48 -0.03417 0.00618 0.000001000.00000 75 A49 0.02624 0.00985 0.000001000.00000 76 A50 0.01710 -0.01278 0.000001000.00000 77 A51 -0.08847 0.08309 0.000001000.00000 78 D1 -0.04364 0.02513 0.000001000.00000 79 D2 -0.00421 0.02323 0.000001000.00000 80 D3 0.11635 -0.11478 0.000001000.00000 81 D4 0.15577 -0.11668 0.000001000.00000 82 D5 0.03615 -0.03336 0.000001000.00000 83 D6 0.07558 -0.03526 0.000001000.00000 84 D7 -0.14099 0.11471 0.000001000.00000 85 D8 -0.14239 0.09569 0.000001000.00000 86 D9 -0.13802 0.09290 0.000001000.00000 87 D10 0.01406 -0.02349 0.000001000.00000 88 D11 0.01266 -0.04252 0.000001000.00000 89 D12 0.01704 -0.04530 0.000001000.00000 90 D13 -0.07511 0.02312 0.000001000.00000 91 D14 -0.07651 0.00410 0.000001000.00000 92 D15 -0.07213 0.00131 0.000001000.00000 93 D16 0.03378 0.00188 0.000001000.00000 94 D17 0.02534 0.00514 0.000001000.00000 95 D18 0.03962 -0.00921 0.000001000.00000 96 D19 0.02431 0.00512 0.000001000.00000 97 D20 0.01587 0.00838 0.000001000.00000 98 D21 0.03015 -0.00597 0.000001000.00000 99 D22 0.04129 -0.01404 0.000001000.00000 100 D23 0.03286 -0.01078 0.000001000.00000 101 D24 0.04714 -0.02512 0.000001000.00000 102 D25 0.05091 0.00408 0.000001000.00000 103 D26 0.02018 -0.00087 0.000001000.00000 104 D27 -0.11922 0.11225 0.000001000.00000 105 D28 -0.14995 0.10730 0.000001000.00000 106 D29 -0.04593 0.05863 0.000001000.00000 107 D30 -0.07666 0.05368 0.000001000.00000 108 D31 0.06992 -0.08104 0.000001000.00000 109 D32 0.07382 -0.08492 0.000001000.00000 110 D33 0.08139 -0.10013 0.000001000.00000 111 D34 -0.09213 0.02582 0.000001000.00000 112 D35 -0.08823 0.02194 0.000001000.00000 113 D36 -0.08065 0.00673 0.000001000.00000 114 D37 -0.01807 -0.02076 0.000001000.00000 115 D38 -0.01416 -0.02463 0.000001000.00000 116 D39 -0.00659 -0.03984 0.000001000.00000 117 D40 0.02557 -0.01715 0.000001000.00000 118 D41 0.03215 -0.01683 0.000001000.00000 119 D42 0.05367 0.00584 0.000001000.00000 120 D43 0.03214 -0.01990 0.000001000.00000 121 D44 0.03872 -0.01959 0.000001000.00000 122 D45 0.06024 0.00309 0.000001000.00000 123 D46 0.02544 0.00177 0.000001000.00000 124 D47 0.03202 0.00209 0.000001000.00000 125 D48 0.05353 0.02476 0.000001000.00000 126 D49 0.01962 -0.00270 0.000001000.00000 127 D50 -0.01850 -0.00565 0.000001000.00000 128 D51 0.04908 0.00618 0.000001000.00000 129 D52 0.01096 0.00323 0.000001000.00000 130 D53 0.06252 -0.03611 0.000001000.00000 131 D54 0.06160 -0.02330 0.000001000.00000 132 D55 0.03778 -0.01714 0.000001000.00000 133 D56 0.04550 -0.01327 0.000001000.00000 134 D57 0.04473 0.00792 0.000001000.00000 135 D58 0.03567 0.00579 0.000001000.00000 136 D59 0.06877 -0.00908 0.000001000.00000 137 D60 0.06800 0.01211 0.000001000.00000 138 D61 0.05894 0.00998 0.000001000.00000 139 D62 0.04685 -0.02150 0.000001000.00000 140 D63 0.04608 -0.00030 0.000001000.00000 141 D64 0.03702 -0.00243 0.000001000.00000 142 D65 0.14007 -0.02889 0.000001000.00000 143 D66 0.04263 -0.00193 0.000001000.00000 144 D67 0.00162 0.02220 0.000001000.00000 145 D68 0.14265 -0.09153 0.000001000.00000 146 D69 0.03730 -0.00777 0.000001000.00000 147 D70 -0.00372 0.01636 0.000001000.00000 148 D71 0.13732 -0.09737 0.000001000.00000 149 D72 0.01055 -0.04138 0.000001000.00000 150 D73 0.01409 -0.03701 0.000001000.00000 151 D74 -0.02597 -0.00349 0.000001000.00000 152 D75 -0.04291 0.03827 0.000001000.00000 153 D76 0.09367 -0.10232 0.000001000.00000 154 D77 0.00393 -0.03661 0.000001000.00000 155 D78 -0.01302 0.00515 0.000001000.00000 156 D79 0.12356 -0.13544 0.000001000.00000 157 D80 -0.14692 0.05608 0.000001000.00000 158 D81 -0.16386 0.09784 0.000001000.00000 159 D82 -0.02728 -0.04275 0.000001000.00000 160 D83 0.03348 0.05284 0.000001000.00000 161 D84 0.19027 -0.06221 0.000001000.00000 162 D85 0.01550 -0.00769 0.000001000.00000 163 D86 0.01451 -0.00824 0.000001000.00000 164 D87 0.01987 -0.03075 0.000001000.00000 165 D88 0.01888 -0.03130 0.000001000.00000 166 D89 -0.12159 0.11511 0.000001000.00000 167 D90 -0.12258 0.11456 0.000001000.00000 168 D91 -0.01783 0.04313 0.000001000.00000 169 D92 -0.01672 0.04353 0.000001000.00000 RFO step: Lambda0=7.169923247D-07 Lambda=-8.55364297D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.03799156 RMS(Int)= 0.00364606 Iteration 2 RMS(Cart)= 0.00345492 RMS(Int)= 0.00034781 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00034777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63157 -0.00013 0.00000 -0.00004 -0.00001 2.63155 R2 2.08414 0.00021 0.00000 -0.00049 -0.00049 2.08365 R3 2.81612 -0.00036 0.00000 -0.00180 -0.00146 2.81466 R4 4.09745 -0.00272 0.00000 0.01738 0.01730 4.11475 R5 2.62415 0.00029 0.00000 0.00501 0.00507 2.62922 R6 2.07975 0.00036 0.00000 0.00091 0.00091 2.08066 R7 2.81802 -0.00049 0.00000 -0.00165 -0.00166 2.81636 R8 4.37084 -0.00564 0.00000 -0.12823 -0.12824 4.24259 R9 2.65076 0.00070 0.00000 -0.00332 -0.00324 2.64752 R10 2.07818 0.00023 0.00000 0.00063 0.00063 2.07881 R11 2.07737 0.00023 0.00000 0.00104 0.00104 2.07840 R12 2.12172 0.00025 0.00000 -0.00043 0.00026 2.12198 R13 2.13103 0.00041 0.00000 0.00079 0.00079 2.13182 R14 2.88019 -0.00019 0.00000 -0.00224 -0.00224 2.87795 R15 7.88210 -0.00664 0.00000 -0.24797 -0.24837 7.63373 R16 2.12632 0.00037 0.00000 0.00130 0.00130 2.12762 R17 2.12215 0.00024 0.00000 0.00060 0.00060 2.12274 R18 2.78808 -0.00024 0.00000 0.00375 0.00372 2.79180 R19 2.67345 0.00035 0.00000 -0.00154 -0.00159 2.67186 R20 2.31225 0.00113 0.00000 0.00036 0.00036 2.31261 R21 2.66819 0.00014 0.00000 -0.00121 -0.00123 2.66696 R22 2.08098 0.00021 0.00000 -0.00506 -0.00470 2.07628 R23 2.81106 -0.00042 0.00000 -0.00395 -0.00390 2.80716 R24 2.07170 0.00008 0.00000 -0.00209 -0.00209 2.06961 R25 2.66608 0.00026 0.00000 0.00270 0.00269 2.66877 R26 2.31108 0.00108 0.00000 0.00105 0.00105 2.31213 A1 2.09358 0.00031 0.00000 0.00340 0.00321 2.09679 A2 2.08400 0.00057 0.00000 0.00707 0.00682 2.09083 A3 1.63719 -0.00142 0.00000 -0.00682 -0.00678 1.63040 A4 2.00916 0.00031 0.00000 0.00790 0.00746 2.01662 A5 1.71567 0.00001 0.00000 -0.00129 -0.00116 1.71450 A6 1.77398 -0.00116 0.00000 -0.03200 -0.03208 1.74191 A7 2.09958 0.00039 0.00000 0.00740 0.00745 2.10702 A8 2.06820 0.00044 0.00000 0.00272 0.00293 2.07113 A9 1.52848 -0.00125 0.00000 0.01481 0.01480 1.54328 A10 2.03880 0.00006 0.00000 -0.00374 -0.00414 2.03466 A11 1.69415 -0.00021 0.00000 -0.00704 -0.00698 1.68716 A12 1.85876 -0.00066 0.00000 -0.02188 -0.02209 1.83667 A13 2.06168 -0.00002 0.00000 -0.00018 -0.00029 2.06140 A14 2.11328 0.00003 0.00000 -0.00181 -0.00191 2.11137 A15 2.10282 -0.00010 0.00000 -0.00082 -0.00096 2.10186 A16 2.05453 0.00034 0.00000 0.00627 0.00617 2.06070 A17 2.11464 -0.00013 0.00000 -0.00432 -0.00439 2.11025 A18 2.10649 -0.00032 0.00000 -0.00442 -0.00446 2.10203 A19 1.99039 -0.00016 0.00000 -0.01716 -0.01739 1.97300 A20 1.85480 -0.00036 0.00000 -0.00017 0.00000 1.85480 A21 1.97138 0.00059 0.00000 0.00736 0.00702 1.97841 A22 1.83179 0.00011 0.00000 0.00682 0.00661 1.83840 A23 1.90451 0.00001 0.00000 0.00659 0.00723 1.91174 A24 1.90343 -0.00025 0.00000 -0.00340 -0.00342 1.90000 A25 1.11718 -0.00046 0.00000 0.02229 0.02207 1.13926 A26 1.98229 0.00019 0.00000 -0.00093 -0.00074 1.98155 A27 1.87022 -0.00006 0.00000 0.00402 0.00400 1.87422 A28 1.91987 0.00008 0.00000 0.00180 0.00170 1.92157 A29 1.90634 -0.00027 0.00000 -0.00117 -0.00121 1.90513 A30 1.91958 0.00014 0.00000 0.00168 0.00161 1.92119 A31 1.86096 -0.00012 0.00000 -0.00574 -0.00571 1.85525 A32 1.90346 -0.00005 0.00000 -0.00128 -0.00135 1.90212 A33 2.37702 0.00049 0.00000 0.00035 0.00038 2.37740 A34 2.00263 -0.00045 0.00000 0.00099 0.00102 2.00365 A35 1.75780 -0.00217 0.00000 -0.04070 -0.04102 1.71679 A36 1.81547 0.00091 0.00000 0.03058 0.03068 1.84615 A37 1.68644 -0.00142 0.00000 -0.04445 -0.04486 1.64158 A38 1.87384 0.00007 0.00000 0.00078 0.00091 1.87475 A39 2.15101 0.00030 0.00000 -0.00397 -0.00682 2.14419 A40 2.09369 0.00129 0.00000 0.03807 0.03873 2.13242 A41 1.90370 -0.00002 0.00000 -0.01894 -0.01888 1.88482 A42 1.82275 -0.00119 0.00000 -0.01362 -0.01418 1.80857 A43 1.57342 -0.00122 0.00000 -0.01379 -0.01321 1.56021 A44 1.86390 0.00005 0.00000 0.00014 -0.00009 1.86381 A45 2.15643 0.00088 0.00000 0.01893 0.01837 2.17480 A46 2.08007 0.00062 0.00000 0.01064 0.01020 2.09028 A47 1.90094 0.00007 0.00000 0.00169 0.00174 1.90269 A48 2.37398 0.00054 0.00000 0.00205 0.00202 2.37600 A49 2.00823 -0.00061 0.00000 -0.00374 -0.00377 2.00446 A50 1.88106 -0.00015 0.00000 -0.00031 -0.00037 1.88069 A51 0.60226 0.00058 0.00000 0.02212 0.02253 0.62480 D1 -2.98583 0.00091 0.00000 0.01899 0.01895 -2.96687 D2 0.02509 -0.00001 0.00000 -0.00267 -0.00275 0.02234 D3 0.63553 -0.00196 0.00000 -0.02594 -0.02607 0.60947 D4 -2.63674 -0.00289 0.00000 -0.04760 -0.04777 -2.68451 D5 -1.20826 0.00012 0.00000 0.01402 0.01409 -1.19417 D6 1.80265 -0.00080 0.00000 -0.00765 -0.00761 1.79504 D7 -0.53102 0.00192 0.00000 0.01820 0.01830 -0.51273 D8 1.57581 0.00166 0.00000 0.01894 0.01908 1.59489 D9 -2.69097 0.00153 0.00000 0.01529 0.01541 -2.67556 D10 3.06804 -0.00081 0.00000 -0.02346 -0.02361 3.04443 D11 -1.10832 -0.00107 0.00000 -0.02272 -0.02282 -1.13114 D12 0.90809 -0.00120 0.00000 -0.02637 -0.02650 0.88159 D13 1.23488 -0.00030 0.00000 -0.00734 -0.00739 1.22749 D14 -2.94148 -0.00056 0.00000 -0.00660 -0.00660 -2.94808 D15 -0.92507 -0.00069 0.00000 -0.01025 -0.01027 -0.93535 D16 0.91831 -0.00009 0.00000 0.00112 0.00112 0.91944 D17 2.90574 -0.00062 0.00000 -0.01365 -0.01358 2.89216 D18 -1.27829 -0.00052 0.00000 -0.00877 -0.00877 -1.28706 D19 3.03058 -0.00007 0.00000 0.00296 0.00281 3.03339 D20 -1.26518 -0.00060 0.00000 -0.01182 -0.01189 -1.27707 D21 0.83398 -0.00050 0.00000 -0.00694 -0.00708 0.82690 D22 -1.19476 -0.00005 0.00000 0.00214 0.00184 -1.19293 D23 0.79266 -0.00058 0.00000 -0.01264 -0.01286 0.77980 D24 2.89182 -0.00048 0.00000 -0.00775 -0.00806 2.88376 D25 2.93736 -0.00050 0.00000 -0.00359 -0.00355 2.93381 D26 -0.09333 0.00039 0.00000 0.02514 0.02513 -0.06820 D27 -0.62757 0.00185 0.00000 0.01220 0.01224 -0.61533 D28 2.62493 0.00275 0.00000 0.04094 0.04092 2.66585 D29 1.24840 0.00046 0.00000 -0.00427 -0.00442 1.24398 D30 -1.78229 0.00135 0.00000 0.02446 0.02426 -1.75803 D31 2.86500 -0.00117 0.00000 -0.01687 -0.01660 2.84840 D32 -1.40893 -0.00135 0.00000 -0.01780 -0.01775 -1.42668 D33 0.67742 -0.00155 0.00000 -0.01786 -0.01791 0.65951 D34 -0.68531 0.00118 0.00000 0.00100 0.00126 -0.68405 D35 1.32395 0.00100 0.00000 0.00007 0.00011 1.32406 D36 -2.87289 0.00080 0.00000 0.00002 -0.00005 -2.87294 D37 1.18337 0.00055 0.00000 -0.02284 -0.02242 1.16095 D38 -3.09056 0.00037 0.00000 -0.02377 -0.02357 -3.11412 D39 -1.00421 0.00017 0.00000 -0.02382 -0.02372 -1.02793 D40 -3.12338 -0.00016 0.00000 0.01241 0.01315 -3.11023 D41 -1.18401 -0.00055 0.00000 0.00853 0.00845 -1.17556 D42 0.96578 0.00058 0.00000 0.04202 0.04185 1.00763 D43 1.06130 -0.00040 0.00000 0.00335 0.00410 1.06540 D44 3.00068 -0.00079 0.00000 -0.00052 -0.00060 3.00007 D45 -1.13272 0.00034 0.00000 0.03296 0.03280 -1.09992 D46 -1.04561 -0.00017 0.00000 0.01739 0.01812 -1.02749 D47 0.89376 -0.00056 0.00000 0.01351 0.01342 0.90719 D48 3.04355 0.00057 0.00000 0.04700 0.04682 3.09038 D49 -0.04203 0.00004 0.00000 0.01171 0.01154 -0.03049 D50 -3.05358 0.00094 0.00000 0.03326 0.03313 -3.02045 D51 2.98935 -0.00084 0.00000 -0.01692 -0.01705 2.97231 D52 -0.02220 0.00006 0.00000 0.00464 0.00455 -0.01765 D53 -0.53774 0.00027 0.00000 0.02035 0.02058 -0.51717 D54 -2.56048 0.00072 0.00000 0.02510 0.02540 -2.53508 D55 1.68481 0.00094 0.00000 0.02235 0.02240 1.70721 D56 -0.10456 -0.00026 0.00000 0.00269 0.00274 -0.10183 D57 -2.19093 -0.00012 0.00000 -0.00099 -0.00101 -2.19194 D58 2.05555 0.00010 0.00000 0.00566 0.00567 2.06122 D59 -2.33782 -0.00051 0.00000 0.01454 0.01466 -2.32316 D60 1.85900 -0.00037 0.00000 0.01086 0.01091 1.86990 D61 -0.17771 -0.00015 0.00000 0.01751 0.01759 -0.16012 D62 1.95353 -0.00051 0.00000 0.00476 0.00478 1.95831 D63 -0.13284 -0.00037 0.00000 0.00107 0.00103 -0.13180 D64 -2.16954 -0.00015 0.00000 0.00773 0.00771 -2.16183 D65 -1.93060 0.00153 0.00000 0.05876 0.05721 -1.87340 D66 1.88563 0.00044 0.00000 0.01977 0.01979 1.90542 D67 -0.00823 0.00028 0.00000 0.00216 0.00216 -0.00607 D68 -2.55914 -0.00282 0.00000 -0.06721 -0.06679 -2.62594 D69 -1.24160 0.00038 0.00000 0.01374 0.01365 -1.22796 D70 -3.13546 0.00022 0.00000 -0.00386 -0.00398 -3.13944 D71 0.59681 -0.00287 0.00000 -0.07324 -0.07294 0.52387 D72 -0.02577 -0.00025 0.00000 0.00880 0.00881 -0.01695 D73 3.10488 -0.00020 0.00000 0.01339 0.01350 3.11838 D74 0.14400 0.00047 0.00000 -0.00358 -0.00361 0.14039 D75 -1.81646 0.00184 0.00000 0.02098 0.02136 -1.79509 D76 1.94962 -0.00068 0.00000 -0.02633 -0.02626 1.92336 D77 1.99739 -0.00154 0.00000 -0.03610 -0.03656 1.96083 D78 0.03692 -0.00018 0.00000 -0.01154 -0.01159 0.02534 D79 -2.48018 -0.00269 0.00000 -0.05885 -0.05921 -2.53939 D80 -1.71182 0.00105 0.00000 0.01422 0.01362 -1.69820 D81 2.61091 0.00241 0.00000 0.03877 0.03860 2.64950 D82 0.09380 -0.00010 0.00000 -0.00853 -0.00903 0.08477 D83 -1.55191 0.00433 0.00000 0.12645 0.12591 -1.42600 D84 2.25020 0.00131 0.00000 0.06292 0.06199 2.31219 D85 -2.06944 0.00057 0.00000 0.04485 0.04495 -2.02449 D86 1.06253 0.00033 0.00000 0.04490 0.04493 1.10746 D87 -0.05397 0.00003 0.00000 0.01730 0.01737 -0.03661 D88 3.07800 -0.00021 0.00000 0.01735 0.01734 3.09534 D89 2.49557 0.00253 0.00000 0.06590 0.06594 2.56151 D90 -0.65565 0.00229 0.00000 0.06595 0.06592 -0.58973 D91 0.04878 0.00014 0.00000 -0.01592 -0.01598 0.03279 D92 -3.08544 0.00032 0.00000 -0.01599 -0.01600 -3.10144 Item Value Threshold Converged? Maximum Force 0.006641 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.174581 0.001800 NO RMS Displacement 0.040187 0.001200 NO Predicted change in Energy=-4.376808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297199 -1.378978 0.051863 2 6 0 -1.225485 1.330523 0.145190 3 6 0 -2.136051 0.728697 -0.717627 4 6 0 -2.186824 -0.670963 -0.752189 5 1 0 -1.191297 -2.470019 -0.067246 6 1 0 -1.008275 2.407430 0.071878 7 1 0 -2.704117 1.324978 -1.446926 8 1 0 -2.808124 -1.187715 -1.498251 9 6 0 -0.949205 0.682466 1.458522 10 1 0 -0.008630 1.057000 1.944273 11 1 0 -1.785791 0.995368 2.147615 12 6 0 -0.914005 -0.838335 1.385780 13 1 0 -1.635237 -1.261076 2.139931 14 1 0 0.103428 -1.214864 1.677117 15 6 0 1.570640 1.153557 -0.436481 16 6 0 0.423541 0.638995 -1.212345 17 6 0 0.440901 -0.768400 -1.108915 18 6 0 1.587851 -1.120129 -0.232872 19 8 0 2.265944 0.062921 0.134610 20 1 0 0.020324 1.155983 -2.094007 21 1 0 0.135110 -1.454476 -1.905933 22 8 0 2.038428 2.253888 -0.175545 23 8 0 2.059169 -2.148691 0.232899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712056 0.000000 3 C 2.395429 1.391323 0.000000 4 C 1.392557 2.394871 1.401007 0.000000 5 H 1.102621 3.806628 3.398138 2.167216 0.000000 6 H 3.797468 1.101038 2.171024 3.397730 4.882864 7 H 3.396640 2.172837 1.100058 2.175783 4.312093 8 H 2.173092 3.398113 2.175705 1.099843 2.511217 9 C 2.519790 1.490351 2.479186 2.872406 3.510661 10 H 3.342994 2.189120 3.423363 3.873150 4.229039 11 H 3.204437 2.106176 2.898863 3.368434 4.155471 12 C 1.489452 2.517941 2.893666 2.493790 2.202401 13 H 2.118537 3.295948 3.517904 3.002806 2.555437 14 H 2.151776 3.254504 3.811494 3.382692 2.508890 15 C 3.857035 2.861463 3.741538 4.188923 4.571098 16 C 2.937921 2.245083 2.608506 2.956643 3.685773 17 C 2.177431 2.958901 3.005842 2.653617 2.577722 18 C 2.910600 3.750132 4.185761 3.836614 3.094074 19 O 3.844725 3.714432 4.532894 4.599146 4.290577 20 H 3.573046 2.568367 2.593636 3.163813 4.327087 21 H 2.426968 3.716792 3.366969 2.708578 2.484241 22 O 4.937189 3.407139 4.477313 5.171075 5.723473 23 O 3.448252 4.785558 5.175203 4.602448 3.280071 6 7 8 9 10 6 H 0.000000 7 H 2.520784 0.000000 8 H 4.316229 2.515368 0.000000 9 C 2.213994 3.454586 3.961775 0.000000 10 H 2.515713 4.340241 4.972613 1.122903 0.000000 11 H 2.628143 3.724606 4.370738 1.128110 1.789818 12 C 3.502887 3.988565 3.468052 1.522947 2.173456 13 H 4.257683 4.549256 3.823273 2.170787 2.838592 14 H 4.115056 4.908436 4.308228 2.180752 2.290260 15 C 2.912289 4.395900 5.077646 3.187880 2.858567 16 C 2.612793 3.210584 3.723207 3.003306 3.213368 17 C 3.685143 3.793102 3.299026 3.260236 3.585542 18 C 4.390492 5.086597 4.574970 3.542149 3.468228 19 O 4.027551 5.366149 5.475080 3.531822 3.071931 20 H 2.704662 2.805326 3.721286 3.712771 4.039597 21 H 4.487024 3.999657 2.983286 4.130595 4.599158 22 O 3.060586 4.997101 6.089602 3.750398 3.180662 23 O 5.494850 6.130015 5.254607 4.309050 4.181034 11 12 13 14 15 11 H 0.000000 12 C 2.168610 0.000000 13 H 2.261474 1.125891 0.000000 14 H 2.945444 1.123308 1.799802 0.000000 15 C 4.238892 3.669023 4.769276 3.497059 0.000000 16 C 4.037014 3.274413 4.368820 3.447934 1.477354 17 C 4.321345 2.839747 3.886911 2.841688 2.328604 18 C 4.639344 2.993113 4.004792 2.420856 2.282850 19 O 4.619330 3.534087 4.581866 2.947633 1.413888 20 H 4.612939 4.118154 5.148718 4.455244 2.269555 21 H 5.111051 3.509365 4.420469 3.591192 3.319920 22 O 4.648182 4.551531 5.586789 4.382786 1.223781 23 O 5.323059 3.447598 4.251266 2.604366 3.404639 16 17 18 19 20 16 C 0.000000 17 C 1.411297 0.000000 18 C 2.325834 1.485483 0.000000 19 O 2.353847 2.359710 1.412254 0.000000 20 H 1.098722 2.202395 3.331915 3.347287 0.000000 21 H 2.224157 1.095193 2.240843 3.317644 2.619741 22 O 2.508125 3.543655 3.404453 2.224476 2.993098 23 O 3.540508 2.514848 1.223528 2.223431 4.526837 21 22 23 21 H 0.000000 22 O 4.513183 0.000000 23 O 2.959483 4.421533 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 -1.487081 -1.305393 -0.069830 2 6 0 -1.297636 1.374342 0.302159 3 6 0 -2.202364 0.906979 -0.645901 4 6 0 -2.314425 -0.478017 -0.824923 5 1 0 -1.425855 -2.382739 -0.296436 6 1 0 -1.029946 2.441436 0.346179 7 1 0 -2.716391 1.600302 -1.327962 8 1 0 -2.930791 -0.886526 -1.639091 9 6 0 -1.098384 0.584856 1.550421 10 1 0 -0.160207 0.862844 2.101290 11 1 0 -1.944545 0.866773 2.241195 12 6 0 -1.128652 -0.920825 1.323763 13 1 0 -1.894921 -1.382064 2.007665 14 1 0 -0.140307 -1.373349 1.606989 15 6 0 1.507005 1.122275 -0.206198 16 6 0 0.366890 0.744279 -1.066334 17 6 0 0.317504 -0.665573 -1.106800 18 6 0 1.415081 -1.158534 -0.235609 19 8 0 2.131671 -0.052526 0.272041 20 1 0 0.019410 1.366193 -1.902797 21 1 0 0.010394 -1.252424 -1.979002 22 8 0 2.013796 2.166935 0.180439 23 8 0 1.822724 -2.250256 0.137205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2107272 0.8510397 0.6624584 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7825305999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.007568 -0.011967 -0.006715 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6487515. 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. Inv3: Mode=1 IEnd= 9051507. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1730. Iteration 1 A*A^-1 deviation from orthogonality is 6.42D-15 for 1425 511. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1730. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-09 for 1615 1600. Iteration 2 A*A^-1 deviation from unit magnitude is 6.44D-15 for 517. Iteration 2 A*A^-1 deviation from orthogonality is 6.32D-15 for 1425 511. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 256. Iteration 2 A^-1*A deviation from orthogonality is 7.65D-16 for 1730 264. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.590311255898E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8176797. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.64D-01 Max=5.26D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.81D-02 Max=4.04D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.99D-03 Max=1.07D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.33D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.62D-04 Max=2.24D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.48D-05 Max=3.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.86D-06 Max=1.35D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=1.43D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=2.81D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=4.36D-08 Max=4.43D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=3.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 144.64 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002969343 -0.001532287 0.001988099 2 6 -0.000126529 0.000842279 -0.000402032 3 6 -0.000960371 -0.000706016 0.000778597 4 6 0.000106047 0.000817880 0.000798416 5 1 0.000959216 0.000081617 -0.000785355 6 1 0.000531851 0.000138301 -0.000035201 7 1 0.001118497 -0.000150493 -0.001150278 8 1 0.000986488 0.000116019 -0.001058020 9 6 0.001913964 -0.001773853 -0.000607268 10 1 0.000599429 0.001314087 -0.004739995 11 1 -0.000201476 0.000345095 -0.000142963 12 6 0.001706127 0.000913261 -0.001224290 13 1 -0.000014386 0.000005114 0.000217223 14 1 -0.000137819 -0.000197242 0.000379827 15 6 -0.002708112 0.000855882 0.002502925 16 6 -0.001201016 -0.004819526 -0.003771998 17 6 0.003658134 0.000444354 -0.002981136 18 6 -0.001985362 0.000489101 0.001321044 19 8 -0.000523252 0.000095713 0.001338937 20 1 -0.000367178 0.004036654 0.006907164 21 1 -0.002318216 -0.001204414 0.001881618 22 8 0.000849785 0.000335676 -0.000482730 23 8 0.001083522 -0.000447204 -0.000732583 ------------------------------------------------------------------- Cartesian Forces: Max 0.006907164 RMS 0.001803717 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004419052 RMS 0.000643441 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 --- -0.05960 0.00109 0.00222 0.00747 0.00777 Eigenvalues --- 0.01018 0.01084 0.01146 0.01409 0.01643 Eigenvalues --- 0.01704 0.01929 0.02196 0.02506 0.02827 Eigenvalues --- 0.03046 0.03210 0.03336 0.03523 0.03709 Eigenvalues --- 0.03778 0.03907 0.04085 0.04655 0.04919 Eigenvalues --- 0.05511 0.05999 0.06305 0.07081 0.07914 Eigenvalues --- 0.08340 0.08968 0.10942 0.11037 0.11297 Eigenvalues --- 0.12333 0.14136 0.15869 0.16374 0.24245 Eigenvalues --- 0.25786 0.30219 0.31085 0.31585 0.31806 Eigenvalues --- 0.33266 0.34159 0.34995 0.35288 0.35795 Eigenvalues --- 0.36206 0.37051 0.37886 0.38447 0.38736 Eigenvalues --- 0.39973 0.42199 0.49603 0.53239 0.60339 Eigenvalues --- 0.66863 1.15043 1.166511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 D79 R1 1 0.58800 0.51679 -0.14044 -0.13988 -0.12865 R9 R5 D27 D4 D7 1 0.12665 -0.12204 0.12024 -0.11976 0.11841 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06560 -0.12865 0.00041 -0.05960 2 R2 -0.00473 -0.00234 -0.00164 0.00109 3 R3 0.03844 -0.00890 -0.00309 0.00222 4 R4 -0.40719 0.58800 -0.00052 0.00747 5 R5 0.06168 -0.12204 0.00199 0.00777 6 R6 -0.00396 -0.00108 -0.00118 0.01018 7 R7 0.03837 -0.01248 -0.00177 0.01084 8 R8 -0.47028 0.51679 -0.00036 0.01146 9 R9 -0.03926 0.12665 -0.00228 0.01409 10 R10 -0.00668 -0.00017 0.00182 0.01643 11 R11 -0.00657 -0.00009 0.00260 0.01704 12 R12 0.00238 -0.00407 -0.00315 0.01929 13 R13 -0.01707 0.00027 -0.00030 0.02196 14 R14 0.02098 0.00488 -0.00060 0.02506 15 R15 -0.09740 0.09612 -0.00033 0.02827 16 R16 -0.01574 0.00052 -0.00041 0.03046 17 R17 -0.01359 0.00000 -0.00108 0.03210 18 R18 0.02025 0.02527 -0.00046 0.03336 19 R19 -0.01076 -0.00175 -0.00037 0.03523 20 R20 -0.01288 -0.00741 -0.00094 0.03709 21 R21 0.06929 -0.14044 -0.00090 0.03778 22 R22 0.00720 -0.01006 0.00022 0.03907 23 R23 0.01982 0.01319 -0.00081 0.04085 24 R24 -0.00001 -0.00677 0.00027 0.04655 25 R25 -0.00787 0.00356 0.00016 0.04919 26 R26 -0.01276 -0.00636 0.00084 0.05511 27 A1 -0.02411 0.02012 -0.00284 0.05999 28 A2 -0.02613 0.03706 -0.00268 0.06305 29 A3 0.03488 -0.06108 -0.00101 0.07081 30 A4 -0.01462 -0.00332 -0.00045 0.07914 31 A5 0.05607 -0.01914 -0.00011 0.08340 32 A6 0.06383 -0.04667 0.00028 0.08968 33 A7 -0.01733 0.00965 0.00046 0.10942 34 A8 -0.02289 0.03596 0.00006 0.11037 35 A9 0.06008 -0.05118 -0.00001 0.11297 36 A10 -0.02151 -0.00071 -0.00002 0.12333 37 A11 0.05503 -0.02621 -0.00003 0.14136 38 A12 0.03976 -0.03434 -0.00030 0.15869 39 A13 -0.02101 0.01686 0.00045 0.16374 40 A14 0.00446 0.02281 0.00012 0.24245 41 A15 0.02107 -0.03851 -0.00018 0.25786 42 A16 -0.01610 0.01126 0.00022 0.30219 43 A17 0.00388 0.02577 0.00017 0.31085 44 A18 0.01813 -0.03687 0.00007 0.31585 45 A19 -0.00974 -0.01846 -0.00003 0.31806 46 A20 0.00288 -0.00915 -0.00013 0.33266 47 A21 -0.01780 0.01593 0.00004 0.34159 48 A22 0.00699 0.00764 -0.00001 0.34995 49 A23 0.00715 0.01765 0.00027 0.35288 50 A24 0.01329 -0.01559 -0.00010 0.35795 51 A25 -0.00798 0.06382 0.00002 0.36206 52 A26 -0.02556 0.01365 0.00001 0.37051 53 A27 0.00954 -0.01644 -0.00004 0.37886 54 A28 -0.00081 0.00151 -0.00010 0.38447 55 A29 0.00636 -0.01400 -0.00009 0.38736 56 A30 0.01164 0.00896 0.00002 0.39973 57 A31 0.00046 0.00490 -0.00022 0.42199 58 A32 0.00134 -0.01245 0.00016 0.49603 59 A33 -0.03219 0.00018 0.00014 0.53239 60 A34 0.03087 0.01231 -0.00009 0.60339 61 A35 0.02931 -0.03799 0.00036 0.66863 62 A36 0.02601 -0.01101 0.00010 1.15043 63 A37 0.09515 -0.05873 0.00071 1.16651 64 A38 -0.00823 0.01472 0.000001000.00000 65 A39 -0.04590 -0.00206 0.000001000.00000 66 A40 -0.03089 0.04591 0.000001000.00000 67 A41 0.00838 -0.01735 0.000001000.00000 68 A42 0.02476 -0.04410 0.000001000.00000 69 A43 0.11142 -0.08058 0.000001000.00000 70 A44 -0.01694 0.02610 0.000001000.00000 71 A45 -0.05120 0.04347 0.000001000.00000 72 A46 -0.01968 0.01416 0.000001000.00000 73 A47 0.00646 -0.01632 0.000001000.00000 74 A48 -0.03447 0.00598 0.000001000.00000 75 A49 0.02800 0.01033 0.000001000.00000 76 A50 0.01798 -0.01341 0.000001000.00000 77 A51 -0.09199 0.08473 0.000001000.00000 78 D1 -0.04883 0.02219 0.000001000.00000 79 D2 -0.00345 0.02004 0.000001000.00000 80 D3 0.12405 -0.11761 0.000001000.00000 81 D4 0.16942 -0.11976 0.000001000.00000 82 D5 0.03355 -0.03354 0.000001000.00000 83 D6 0.07893 -0.03569 0.000001000.00000 84 D7 -0.14691 0.11841 0.000001000.00000 85 D8 -0.14824 0.09794 0.000001000.00000 86 D9 -0.14284 0.09545 0.000001000.00000 87 D10 0.02046 -0.02028 0.000001000.00000 88 D11 0.01913 -0.04075 0.000001000.00000 89 D12 0.02453 -0.04324 0.000001000.00000 90 D13 -0.07377 0.02771 0.000001000.00000 91 D14 -0.07510 0.00724 0.000001000.00000 92 D15 -0.06970 0.00475 0.000001000.00000 93 D16 0.03254 -0.00071 0.000001000.00000 94 D17 0.02813 0.00160 0.000001000.00000 95 D18 0.04161 -0.01165 0.000001000.00000 96 D19 0.02385 0.00432 0.000001000.00000 97 D20 0.01943 0.00663 0.000001000.00000 98 D21 0.03292 -0.00661 0.000001000.00000 99 D22 0.04008 -0.01626 0.000001000.00000 100 D23 0.03566 -0.01395 0.000001000.00000 101 D24 0.04915 -0.02719 0.000001000.00000 102 D25 0.05250 -0.00369 0.000001000.00000 103 D26 0.01424 -0.00994 0.000001000.00000 104 D27 -0.12291 0.12024 0.000001000.00000 105 D28 -0.16117 0.11399 0.000001000.00000 106 D29 -0.04657 0.05687 0.000001000.00000 107 D30 -0.08483 0.05062 0.000001000.00000 108 D31 0.07360 -0.08554 0.000001000.00000 109 D32 0.07869 -0.09150 0.000001000.00000 110 D33 0.08669 -0.10755 0.000001000.00000 111 D34 -0.09363 0.03526 0.000001000.00000 112 D35 -0.08854 0.02930 0.000001000.00000 113 D36 -0.08055 0.01325 0.000001000.00000 114 D37 -0.01324 -0.01686 0.000001000.00000 115 D38 -0.00815 -0.02282 0.000001000.00000 116 D39 -0.00015 -0.03887 0.000001000.00000 117 D40 0.02256 -0.01698 0.000001000.00000 118 D41 0.03113 -0.01773 0.000001000.00000 119 D42 0.04285 0.00540 0.000001000.00000 120 D43 0.03076 -0.01960 0.000001000.00000 121 D44 0.03934 -0.02035 0.000001000.00000 122 D45 0.05106 0.00278 0.000001000.00000 123 D46 0.02134 0.00117 0.000001000.00000 124 D47 0.02991 0.00043 0.000001000.00000 125 D48 0.04163 0.02356 0.000001000.00000 126 D49 0.01705 -0.00696 0.000001000.00000 127 D50 -0.02683 -0.01048 0.000001000.00000 128 D51 0.05374 0.00433 0.000001000.00000 129 D52 0.00986 0.00080 0.000001000.00000 130 D53 0.05838 -0.04338 0.000001000.00000 131 D54 0.05566 -0.02764 0.000001000.00000 132 D55 0.03290 -0.02214 0.000001000.00000 133 D56 0.04458 -0.01094 0.000001000.00000 134 D57 0.04461 0.01086 0.000001000.00000 135 D58 0.03374 0.00797 0.000001000.00000 136 D59 0.06558 -0.01296 0.000001000.00000 137 D60 0.06561 0.00884 0.000001000.00000 138 D61 0.05474 0.00595 0.000001000.00000 139 D62 0.04614 -0.02303 0.000001000.00000 140 D63 0.04616 -0.00122 0.000001000.00000 141 D64 0.03530 -0.00412 0.000001000.00000 142 D65 0.12624 -0.03758 0.000001000.00000 143 D66 0.03848 0.00093 0.000001000.00000 144 D67 0.00126 0.02353 0.000001000.00000 145 D68 0.16231 -0.09724 0.000001000.00000 146 D69 0.03429 -0.00498 0.000001000.00000 147 D70 -0.00293 0.01762 0.000001000.00000 148 D71 0.15812 -0.10315 0.000001000.00000 149 D72 0.00850 -0.04234 0.000001000.00000 150 D73 0.01140 -0.03787 0.000001000.00000 151 D74 -0.02601 -0.00091 0.000001000.00000 152 D75 -0.05020 0.04514 0.000001000.00000 153 D76 0.10146 -0.09875 0.000001000.00000 154 D77 0.01382 -0.04204 0.000001000.00000 155 D78 -0.01037 0.00401 0.000001000.00000 156 D79 0.14129 -0.13988 0.000001000.00000 157 D80 -0.15144 0.06033 0.000001000.00000 158 D81 -0.17563 0.10638 0.000001000.00000 159 D82 -0.02397 -0.03751 0.000001000.00000 160 D83 0.00142 0.05770 0.000001000.00000 161 D84 0.18024 -0.06850 0.000001000.00000 162 D85 0.00250 -0.00193 0.000001000.00000 163 D86 0.00151 -0.00345 0.000001000.00000 164 D87 0.01594 -0.03021 0.000001000.00000 165 D88 0.01495 -0.03173 0.000001000.00000 166 D89 -0.13942 0.11663 0.000001000.00000 167 D90 -0.14041 0.11510 0.000001000.00000 168 D91 -0.01445 0.04387 0.000001000.00000 169 D92 -0.01334 0.04502 0.000001000.00000 RFO step: Lambda0=2.841212104D-06 Lambda=-4.22800555D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.03467650 RMS(Int)= 0.00506307 Iteration 2 RMS(Cart)= 0.00476112 RMS(Int)= 0.00030385 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00030366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63155 0.00016 0.00000 0.00099 0.00098 2.63253 R2 2.08365 0.00010 0.00000 -0.00023 -0.00023 2.08343 R3 2.81466 -0.00010 0.00000 -0.00081 -0.00043 2.81423 R4 4.11475 -0.00074 0.00000 0.01154 0.01142 4.12617 R5 2.62922 0.00039 0.00000 0.00383 0.00395 2.63317 R6 2.08066 0.00024 0.00000 0.00126 0.00126 2.08192 R7 2.81636 -0.00026 0.00000 -0.00096 -0.00063 2.81572 R8 4.24259 -0.00250 0.00000 -0.08121 -0.08103 4.16157 R9 2.64752 0.00013 0.00000 -0.00369 -0.00356 2.64395 R10 2.07881 0.00010 0.00000 0.00036 0.00036 2.07917 R11 2.07840 0.00011 0.00000 0.00074 0.00074 2.07915 R12 2.12198 -0.00002 0.00000 -0.00029 0.00056 2.12254 R13 2.13182 0.00016 0.00000 -0.00076 -0.00076 2.13106 R14 2.87795 -0.00011 0.00000 -0.00097 -0.00097 2.87698 R15 7.63373 -0.00442 0.00000 -0.27025 -0.27105 7.36269 R16 2.12762 0.00015 0.00000 0.00060 0.00060 2.12823 R17 2.12274 0.00004 0.00000 0.00017 0.00017 2.12292 R18 2.79180 0.00016 0.00000 0.00439 0.00438 2.79618 R19 2.67186 0.00015 0.00000 -0.00140 -0.00136 2.67050 R20 2.31261 0.00052 0.00000 0.00022 0.00022 2.31283 R21 2.66696 0.00036 0.00000 0.00049 0.00036 2.66732 R22 2.07628 -0.00002 0.00000 -0.00420 -0.00354 2.07274 R23 2.80716 -0.00018 0.00000 -0.00280 -0.00282 2.80434 R24 2.06961 0.00003 0.00000 -0.00145 -0.00145 2.06817 R25 2.66877 0.00015 0.00000 0.00122 0.00125 2.67003 R26 2.31213 0.00051 0.00000 0.00059 0.00059 2.31273 A1 2.09679 0.00011 0.00000 0.00007 0.00009 2.09689 A2 2.09083 0.00023 0.00000 0.00300 0.00302 2.09384 A3 1.63040 -0.00056 0.00000 -0.00284 -0.00295 1.62745 A4 2.01662 0.00019 0.00000 0.00586 0.00560 2.02222 A5 1.71450 -0.00010 0.00000 -0.00320 -0.00308 1.71142 A6 1.74191 -0.00059 0.00000 -0.01556 -0.01560 1.72631 A7 2.10702 0.00024 0.00000 0.00123 0.00115 2.10817 A8 2.07113 0.00015 0.00000 0.00554 0.00589 2.07702 A9 1.54328 -0.00031 0.00000 0.02689 0.02677 1.57005 A10 2.03466 -0.00004 0.00000 -0.00551 -0.00577 2.02890 A11 1.68716 -0.00009 0.00000 0.00270 0.00277 1.68994 A12 1.83667 -0.00044 0.00000 -0.03252 -0.03269 1.80397 A13 2.06140 -0.00010 0.00000 -0.00092 -0.00105 2.06035 A14 2.11137 0.00004 0.00000 -0.00174 -0.00176 2.10961 A15 2.10186 -0.00001 0.00000 0.00008 0.00003 2.10190 A16 2.06070 0.00025 0.00000 0.00362 0.00340 2.06411 A17 2.11025 -0.00011 0.00000 -0.00312 -0.00306 2.10719 A18 2.10203 -0.00020 0.00000 -0.00202 -0.00192 2.10010 A19 1.97300 -0.00030 0.00000 -0.02177 -0.02166 1.95134 A20 1.85480 -0.00019 0.00000 0.00400 0.00427 1.85907 A21 1.97841 0.00040 0.00000 0.00473 0.00404 1.98244 A22 1.83840 0.00016 0.00000 0.00940 0.00907 1.84746 A23 1.91174 0.00005 0.00000 0.00489 0.00544 1.91718 A24 1.90000 -0.00015 0.00000 -0.00025 -0.00020 1.89980 A25 1.13926 0.00016 0.00000 0.04867 0.04844 1.18770 A26 1.98155 -0.00002 0.00000 -0.00099 -0.00079 1.98076 A27 1.87422 0.00007 0.00000 0.00312 0.00306 1.87727 A28 1.92157 0.00011 0.00000 0.00161 0.00154 1.92312 A29 1.90513 -0.00011 0.00000 0.00064 0.00063 1.90576 A30 1.92119 0.00008 0.00000 0.00000 -0.00010 1.92109 A31 1.85525 -0.00015 0.00000 -0.00458 -0.00455 1.85070 A32 1.90212 -0.00003 0.00000 0.00024 0.00015 1.90226 A33 2.37740 0.00025 0.00000 -0.00071 -0.00067 2.37673 A34 2.00365 -0.00023 0.00000 0.00050 0.00054 2.00419 A35 1.71679 -0.00101 0.00000 -0.01813 -0.01829 1.69850 A36 1.84615 0.00045 0.00000 0.01982 0.01952 1.86567 A37 1.64158 -0.00086 0.00000 -0.03466 -0.03443 1.60715 A38 1.87475 -0.00005 0.00000 -0.00134 -0.00129 1.87346 A39 2.14419 -0.00005 0.00000 -0.01004 -0.01138 2.13280 A40 2.13242 0.00088 0.00000 0.02989 0.03037 2.16279 A41 1.88482 -0.00013 0.00000 -0.01041 -0.01049 1.87433 A42 1.80857 -0.00054 0.00000 -0.01970 -0.02017 1.78841 A43 1.56021 -0.00058 0.00000 -0.00529 -0.00479 1.55543 A44 1.86381 0.00001 0.00000 0.00089 0.00079 1.86460 A45 2.17480 0.00048 0.00000 0.01325 0.01291 2.18771 A46 2.09028 0.00025 0.00000 0.00616 0.00592 2.09620 A47 1.90269 0.00008 0.00000 0.00165 0.00155 1.90423 A48 2.37600 0.00019 0.00000 -0.00007 -0.00002 2.37598 A49 2.00446 -0.00027 0.00000 -0.00154 -0.00150 2.00297 A50 1.88069 -0.00001 0.00000 -0.00046 -0.00055 1.88014 A51 0.62480 0.00045 0.00000 0.01523 0.01600 0.64080 D1 -2.96687 0.00047 0.00000 0.00957 0.00953 -2.95734 D2 0.02234 -0.00002 0.00000 -0.00186 -0.00192 0.02042 D3 0.60947 -0.00094 0.00000 -0.01519 -0.01527 0.59419 D4 -2.68451 -0.00143 0.00000 -0.02662 -0.02672 -2.71123 D5 -1.19417 0.00004 0.00000 0.00412 0.00416 -1.19001 D6 1.79504 -0.00045 0.00000 -0.00730 -0.00729 1.78775 D7 -0.51273 0.00083 0.00000 -0.00778 -0.00773 -0.52046 D8 1.59489 0.00073 0.00000 -0.00542 -0.00531 1.58958 D9 -2.67556 0.00065 0.00000 -0.00829 -0.00821 -2.68377 D10 3.04443 -0.00049 0.00000 -0.03009 -0.03022 3.01421 D11 -1.13114 -0.00059 0.00000 -0.02774 -0.02780 -1.15894 D12 0.88159 -0.00067 0.00000 -0.03060 -0.03070 0.85090 D13 1.22749 -0.00012 0.00000 -0.01982 -0.01994 1.20755 D14 -2.94808 -0.00022 0.00000 -0.01747 -0.01752 -2.96560 D15 -0.93535 -0.00030 0.00000 -0.02034 -0.02042 -0.95576 D16 0.91944 0.00001 0.00000 0.02350 0.02328 0.94272 D17 2.89216 -0.00027 0.00000 0.01135 0.01121 2.90337 D18 -1.28706 -0.00025 0.00000 0.01371 0.01361 -1.27344 D19 3.03339 -0.00001 0.00000 0.02249 0.02230 3.05569 D20 -1.27707 -0.00030 0.00000 0.01034 0.01023 -1.26684 D21 0.82690 -0.00027 0.00000 0.01270 0.01264 0.83953 D22 -1.19293 0.00001 0.00000 0.02379 0.02346 -1.16947 D23 0.77980 -0.00028 0.00000 0.01164 0.01138 0.79118 D24 2.88376 -0.00025 0.00000 0.01399 0.01379 2.89756 D25 2.93381 -0.00017 0.00000 0.00422 0.00426 2.93807 D26 -0.06820 0.00042 0.00000 0.02520 0.02519 -0.04300 D27 -0.61533 0.00077 0.00000 0.00649 0.00650 -0.60883 D28 2.66585 0.00136 0.00000 0.02746 0.02743 2.69328 D29 1.24398 0.00011 0.00000 -0.01498 -0.01506 1.22892 D30 -1.75803 0.00070 0.00000 0.00600 0.00587 -1.75216 D31 2.84840 -0.00056 0.00000 -0.03591 -0.03564 2.81276 D32 -1.42668 -0.00064 0.00000 -0.03350 -0.03345 -1.46013 D33 0.65951 -0.00071 0.00000 -0.02841 -0.02849 0.63102 D34 -0.68405 0.00040 0.00000 -0.03231 -0.03205 -0.71611 D35 1.32406 0.00033 0.00000 -0.02990 -0.02987 1.29419 D36 -2.87294 0.00026 0.00000 -0.02482 -0.02491 -2.89785 D37 1.16095 0.00001 0.00000 -0.05081 -0.05015 1.11080 D38 -3.11412 -0.00006 0.00000 -0.04840 -0.04797 3.12109 D39 -1.02793 -0.00013 0.00000 -0.04332 -0.04301 -1.07094 D40 -3.11023 0.00018 0.00000 0.03520 0.03564 -3.07459 D41 -1.17556 -0.00012 0.00000 0.03253 0.03261 -1.14295 D42 1.00763 0.00061 0.00000 0.05669 0.05701 1.06464 D43 1.06540 -0.00002 0.00000 0.03064 0.03087 1.09627 D44 3.00007 -0.00032 0.00000 0.02796 0.02784 3.02792 D45 -1.09992 0.00041 0.00000 0.05213 0.05224 -1.04768 D46 -1.02749 0.00019 0.00000 0.04502 0.04520 -0.98229 D47 0.90719 -0.00011 0.00000 0.04234 0.04217 0.94936 D48 3.09038 0.00062 0.00000 0.06651 0.06657 -3.12624 D49 -0.03049 0.00014 0.00000 0.01593 0.01581 -0.01468 D50 -3.02045 0.00062 0.00000 0.02740 0.02731 -2.99313 D51 2.97231 -0.00044 0.00000 -0.00508 -0.00518 2.96713 D52 -0.01765 0.00004 0.00000 0.00639 0.00633 -0.01132 D53 -0.51717 0.00022 0.00000 0.02053 0.02103 -0.49613 D54 -2.53508 0.00049 0.00000 0.02112 0.02156 -2.51353 D55 1.70721 0.00055 0.00000 0.01397 0.01415 1.72135 D56 -0.10183 -0.00004 0.00000 0.02756 0.02761 -0.07421 D57 -2.19194 -0.00004 0.00000 0.02380 0.02380 -2.16814 D58 2.06122 0.00016 0.00000 0.02895 0.02898 2.09020 D59 -2.32316 0.00001 0.00000 0.04901 0.04901 -2.27416 D60 1.86990 0.00001 0.00000 0.04525 0.04520 1.91510 D61 -0.16012 0.00021 0.00000 0.05040 0.05038 -0.10974 D62 1.95831 -0.00012 0.00000 0.03532 0.03534 1.99365 D63 -0.13180 -0.00012 0.00000 0.03156 0.03153 -0.10028 D64 -2.16183 0.00007 0.00000 0.03671 0.03671 -2.12512 D65 -1.87340 0.00104 0.00000 0.06332 0.06149 -1.81190 D66 1.90542 0.00024 0.00000 0.01588 0.01558 1.92099 D67 -0.00607 0.00015 0.00000 0.00178 0.00184 -0.00423 D68 -2.62594 -0.00151 0.00000 -0.04148 -0.04097 -2.66691 D69 -1.22796 0.00016 0.00000 0.01073 0.01034 -1.21762 D70 -3.13944 0.00007 0.00000 -0.00338 -0.00340 3.14034 D71 0.52387 -0.00159 0.00000 -0.04664 -0.04621 0.47766 D72 -0.01695 -0.00003 0.00000 0.01390 0.01386 -0.00310 D73 3.11838 0.00003 0.00000 0.01783 0.01785 3.13623 D74 0.14039 0.00008 0.00000 -0.02978 -0.02994 0.11045 D75 -1.79509 0.00076 0.00000 -0.00303 -0.00275 -1.79785 D76 1.92336 -0.00054 0.00000 -0.03839 -0.03830 1.88506 D77 1.96083 -0.00088 0.00000 -0.04258 -0.04310 1.91772 D78 0.02534 -0.00020 0.00000 -0.01584 -0.01592 0.00942 D79 -2.53939 -0.00150 0.00000 -0.05120 -0.05146 -2.59086 D80 -1.69820 0.00043 0.00000 -0.01415 -0.01484 -1.71304 D81 2.64950 0.00111 0.00000 0.01260 0.01234 2.66184 D82 0.08477 -0.00019 0.00000 -0.02277 -0.02320 0.06156 D83 -1.42600 0.00242 0.00000 0.10843 0.10773 -1.31827 D84 2.31219 0.00085 0.00000 0.07038 0.06981 2.38200 D85 -2.02449 0.00056 0.00000 0.04477 0.04498 -1.97951 D86 1.10746 0.00048 0.00000 0.05106 0.05117 1.15863 D87 -0.03661 0.00019 0.00000 0.02488 0.02496 -0.01165 D88 3.09534 0.00011 0.00000 0.03117 0.03115 3.12649 D89 2.56151 0.00151 0.00000 0.06111 0.06115 2.62266 D90 -0.58973 0.00143 0.00000 0.06739 0.06734 -0.52239 D91 0.03279 -0.00009 0.00000 -0.02377 -0.02379 0.00900 D92 -3.10144 -0.00003 0.00000 -0.02857 -0.02853 -3.12996 Item Value Threshold Converged? Maximum Force 0.004419 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.196839 0.001800 NO RMS Displacement 0.037772 0.001200 NO Predicted change in Energy=-2.280855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299850 -1.385380 0.055045 2 6 0 -1.224927 1.327073 0.112105 3 6 0 -2.150633 0.713424 -0.729388 4 6 0 -2.194435 -0.684844 -0.750949 5 1 0 -1.185041 -2.475514 -0.062997 6 1 0 -1.016143 2.405671 0.029694 7 1 0 -2.720545 1.300220 -1.465203 8 1 0 -2.808192 -1.209987 -1.497975 9 6 0 -0.908423 0.692877 1.422741 10 1 0 0.061824 1.069572 1.845000 11 1 0 -1.708725 1.028485 2.142883 12 6 0 -0.895579 -0.828781 1.375862 13 1 0 -1.612221 -1.229000 2.146964 14 1 0 0.118971 -1.214849 1.665108 15 6 0 1.532935 1.146390 -0.368179 16 6 0 0.412020 0.643157 -1.192645 17 6 0 0.434504 -0.766178 -1.118055 18 6 0 1.567562 -1.131634 -0.232135 19 8 0 2.216305 0.047159 0.199041 20 1 0 0.017974 1.204563 -2.048579 21 1 0 0.118179 -1.447464 -1.914019 22 8 0 1.987879 2.243142 -0.071382 23 8 0 2.051657 -2.169942 0.198401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714087 0.000000 3 C 2.396695 1.393416 0.000000 4 C 1.393075 2.394288 1.399120 0.000000 5 H 1.102501 3.806826 3.397907 2.167638 0.000000 6 H 3.801736 1.101706 2.174160 3.398390 4.884986 7 H 3.397348 2.173820 1.100251 2.174265 4.310467 8 H 2.172033 3.396432 2.173158 1.100236 2.509052 9 C 2.518523 1.490015 2.484989 2.876955 3.510362 10 H 3.329397 2.173698 3.413105 3.861040 4.214589 11 H 3.217606 2.108856 2.923096 3.397892 4.173507 12 C 1.489226 2.520567 2.895796 2.496211 2.205864 13 H 2.120885 3.290009 3.512307 3.005491 2.572977 14 H 2.152774 3.267912 3.821381 3.386751 2.505209 15 C 3.822780 2.805196 3.726474 4.170518 4.538581 16 C 2.932949 2.202206 2.605137 2.958427 3.681415 17 C 2.183474 2.940868 3.003868 2.655692 2.580291 18 C 2.892907 3.736541 4.180488 3.823795 3.067808 19 O 3.799506 3.672576 4.513983 4.570879 4.242841 20 H 3.587436 2.495670 2.585409 3.185664 4.351178 21 H 2.427318 3.688789 3.349671 2.698611 2.486272 22 O 4.898093 3.345889 4.460975 5.150404 5.686230 23 O 3.445096 4.792970 5.180139 4.597399 3.261582 6 7 8 9 10 6 H 0.000000 7 H 2.522246 0.000000 8 H 4.314880 2.511950 0.000000 9 C 2.210395 3.463072 3.969961 0.000000 10 H 2.498502 4.330383 4.960732 1.123201 0.000000 11 H 2.615699 3.757114 4.413097 1.127707 1.795903 12 C 3.505479 3.991841 3.473088 1.522434 2.177259 13 H 4.248408 4.546766 3.836181 2.171047 2.859553 14 H 4.131734 4.918055 4.309687 2.180298 2.292205 15 C 2.870869 4.395363 5.066984 3.061583 2.658614 16 C 2.576862 3.212318 3.727886 2.930236 3.087354 17 C 3.671830 3.787459 3.294902 3.223033 3.505505 18 C 4.388236 5.081559 4.555844 3.492557 3.380391 19 O 4.004994 5.358392 5.450307 3.417355 2.897636 20 H 2.613672 2.801601 3.757716 3.629063 3.896166 21 H 4.462214 3.976123 2.965322 4.094989 4.524253 22 O 3.010114 5.000110 6.079602 3.608918 2.959641 23 O 5.511451 6.130539 5.236156 4.296139 4.143088 11 12 13 14 15 11 H 0.000000 12 C 2.167710 0.000000 13 H 2.259550 1.126210 0.000000 14 H 2.932796 1.123399 1.797057 0.000000 15 C 4.102157 3.583387 4.675514 3.421841 0.000000 16 C 3.971371 3.236301 4.330763 3.421229 1.479675 17 C 4.295110 2.827130 3.881191 2.836699 2.329546 18 C 4.587035 2.957100 3.972482 2.388487 2.282346 19 O 4.488584 3.440349 4.481138 2.853213 1.413168 20 H 4.536612 4.086058 5.116869 4.433421 2.263236 21 H 5.091793 3.497683 4.419682 3.586678 3.334552 22 O 4.476969 4.454836 5.471522 4.297198 1.223898 23 O 5.305791 3.445480 4.255147 2.607433 3.404136 16 17 18 19 20 16 C 0.000000 17 C 1.411487 0.000000 18 C 2.325455 1.483993 0.000000 19 O 2.355302 2.360313 1.412917 0.000000 20 H 1.096847 2.218827 3.340436 3.350230 0.000000 21 H 2.231013 1.094426 2.242587 3.331824 2.657329 22 O 2.510082 3.544645 3.404647 2.224331 2.978000 23 O 3.540754 2.513721 1.223843 2.223206 4.535644 21 22 23 21 H 0.000000 22 O 4.528980 0.000000 23 O 2.953410 4.421782 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 -1.456294 -1.334101 0.007356 2 6 0 -1.303304 1.364797 0.249859 3 6 0 -2.239889 0.837340 -0.636822 4 6 0 -2.323993 -0.554323 -0.754027 5 1 0 -1.372194 -2.416578 -0.184166 6 1 0 -1.062749 2.439895 0.242456 7 1 0 -2.786894 1.489365 -1.334103 8 1 0 -2.946933 -1.009123 -1.538643 9 6 0 -1.015387 0.633832 1.515931 10 1 0 -0.037917 0.952212 1.968443 11 1 0 -1.811153 0.943039 2.252728 12 6 0 -1.046249 -0.880825 1.365369 13 1 0 -1.780089 -1.311348 2.103255 14 1 0 -0.045558 -1.315357 1.633366 15 6 0 1.451783 1.136186 -0.225908 16 6 0 0.323143 0.723423 -1.089178 17 6 0 0.304235 -0.687771 -1.110836 18 6 0 1.419388 -1.145846 -0.245483 19 8 0 2.098655 -0.018726 0.268843 20 1 0 -0.047886 1.353132 -1.907027 21 1 0 -0.025552 -1.303701 -1.953237 22 8 0 1.935997 2.196337 0.147649 23 8 0 1.869888 -2.224837 0.115927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2151488 0.8679341 0.6708621 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3139526267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.012158 -0.009800 -0.009236 Ang= 2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6422617. 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. Inv3: Mode=1 IEnd= 8864883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1717. Iteration 1 A*A^-1 deviation from orthogonality is 4.89D-15 for 1699 209. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1717. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-13 for 1347 1334. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.612598353894E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8044738. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=5.17D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=3.82D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.84D-03 Max=1.02D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.65D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.32D-05 Max=3.51D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.68D-06 Max=9.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=1.06D-06 Max=1.97D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=2.28D-07 Max=3.90D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=3.11D-08 Max=4.89D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.97D-09 Max=6.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 143.43 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001038824 -0.000534976 0.001098354 2 6 -0.000136544 0.000121160 -0.000340774 3 6 -0.000398941 -0.000511344 0.000521666 4 6 -0.000065980 0.000268906 0.000321431 5 1 0.000570055 0.000063049 -0.000305936 6 1 -0.000215335 0.000173588 -0.000048793 7 1 0.000479132 -0.000085276 -0.000487809 8 1 0.000451946 0.000056362 -0.000459304 9 6 0.000618314 -0.000618800 0.000057950 10 1 0.000384813 0.000484855 -0.003177130 11 1 0.000193353 0.000313885 0.000129124 12 6 0.000553461 0.000398391 -0.000562648 13 1 -0.000216747 0.000090240 -0.000081761 14 1 -0.000194376 -0.000182987 0.000469808 15 6 -0.000990629 0.000223145 0.001149373 16 6 -0.000939910 -0.001818407 -0.001668494 17 6 0.001916474 0.000140590 -0.001935828 18 6 -0.000909063 0.000110002 0.000680978 19 8 -0.000386163 0.000030385 0.000717188 20 1 0.000571232 0.001875484 0.003771416 21 1 -0.001339080 -0.000507043 0.000950731 22 8 0.000422260 0.000119348 -0.000231164 23 8 0.000670549 -0.000210556 -0.000568381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003771416 RMS 0.000919512 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002472052 RMS 0.000312329 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 --- -0.06035 0.00144 0.00249 0.00716 0.00776 Eigenvalues --- 0.01056 0.01116 0.01157 0.01468 0.01641 Eigenvalues --- 0.01850 0.01993 0.02152 0.02501 0.02925 Eigenvalues --- 0.03149 0.03238 0.03343 0.03574 0.03731 Eigenvalues --- 0.03780 0.03932 0.04290 0.04754 0.04980 Eigenvalues --- 0.05580 0.06122 0.06339 0.07422 0.08049 Eigenvalues --- 0.08473 0.08902 0.10948 0.11024 0.11301 Eigenvalues --- 0.12369 0.14090 0.15852 0.16318 0.24340 Eigenvalues --- 0.26081 0.30058 0.31097 0.31595 0.31870 Eigenvalues --- 0.33316 0.34110 0.34969 0.35246 0.35774 Eigenvalues --- 0.36167 0.37097 0.37938 0.38505 0.38679 Eigenvalues --- 0.39912 0.42273 0.49647 0.53034 0.60175 Eigenvalues --- 0.66916 1.14942 1.165391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 D79 R1 1 0.57629 0.52503 -0.14352 -0.14065 -0.12911 R9 R5 D27 D4 D3 1 0.12776 -0.12631 0.12242 -0.11990 -0.11806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06578 -0.12911 0.00037 -0.06035 2 R2 -0.00476 -0.00220 0.00061 0.00144 3 R3 0.03768 -0.00819 -0.00240 0.00249 4 R4 -0.41373 0.57629 -0.00005 0.00716 5 R5 0.06225 -0.12631 0.00105 0.00776 6 R6 -0.00436 -0.00182 -0.00034 0.01056 7 R7 0.03852 -0.01269 -0.00074 0.01116 8 R8 -0.45326 0.52503 -0.00034 0.01157 9 R9 -0.03852 0.12776 -0.00076 0.01468 10 R10 -0.00688 0.00013 0.00028 0.01641 11 R11 -0.00688 0.00000 0.00142 0.01850 12 R12 -0.00016 -0.00160 -0.00143 0.01993 13 R13 -0.01714 0.00067 -0.00036 0.02152 14 R14 0.01993 0.00537 -0.00025 0.02501 15 R15 -0.02657 0.07399 -0.00006 0.02925 16 R16 -0.01616 0.00045 -0.00016 0.03149 17 R17 -0.01386 -0.00011 -0.00040 0.03238 18 R18 0.01923 0.02257 -0.00022 0.03343 19 R19 -0.00947 -0.00023 -0.00014 0.03574 20 R20 -0.01315 -0.00696 -0.00028 0.03731 21 R21 0.06995 -0.14352 0.00035 0.03780 22 R22 0.00674 -0.00876 0.00011 0.03932 23 R23 0.02025 0.01477 -0.00026 0.04290 24 R24 0.00036 -0.00604 0.00008 0.04754 25 R25 -0.00740 0.00253 0.00014 0.04980 26 R26 -0.01312 -0.00634 0.00033 0.05580 27 A1 -0.02280 0.01957 -0.00122 0.06122 28 A2 -0.02608 0.03376 -0.00079 0.06339 29 A3 0.03603 -0.05372 -0.00025 0.07422 30 A4 -0.01508 -0.00380 -0.00010 0.08049 31 A5 0.05800 -0.02038 -0.00015 0.08473 32 A6 0.06760 -0.04962 0.00005 0.08902 33 A7 -0.01941 0.01202 0.00014 0.10948 34 A8 -0.02467 0.03513 0.00005 0.11024 35 A9 0.05495 -0.04877 -0.00002 0.11301 36 A10 -0.01803 0.00007 -0.00011 0.12369 37 A11 0.05578 -0.02716 -0.00003 0.14090 38 A12 0.04647 -0.04293 -0.00027 0.15852 39 A13 -0.02033 0.01756 0.00009 0.16318 40 A14 0.00500 0.02271 0.00016 0.24340 41 A15 0.02135 -0.03903 -0.00037 0.26081 42 A16 -0.01778 0.01231 0.00002 0.30058 43 A17 0.00527 0.02540 0.00002 0.31097 44 A18 0.01936 -0.03745 -0.00005 0.31595 45 A19 -0.00431 -0.01242 -0.00008 0.31870 46 A20 0.00216 -0.01347 -0.00001 0.33316 47 A21 -0.01825 0.01592 -0.00015 0.34110 48 A22 0.00549 0.00589 -0.00004 0.34969 49 A23 0.00400 0.01649 0.00010 0.35246 50 A24 0.01318 -0.01446 -0.00008 0.35774 51 A25 -0.02160 0.06387 -0.00001 0.36167 52 A26 -0.02584 0.01475 0.00012 0.37097 53 A27 0.00861 -0.01608 -0.00005 0.37938 54 A28 -0.00086 0.00087 -0.00001 0.38505 55 A29 0.00687 -0.01510 -0.00010 0.38679 56 A30 0.01141 0.00896 -0.00005 0.39912 57 A31 0.00166 0.00512 -0.00009 0.42273 58 A32 0.00072 -0.01250 0.00003 0.49647 59 A33 -0.03224 0.00117 0.00002 0.53034 60 A34 0.03152 0.01134 0.00013 0.60175 61 A35 0.03762 -0.04508 0.00019 0.66916 62 A36 0.02055 -0.00787 0.00000 1.14942 63 A37 0.10200 -0.06078 0.00033 1.16539 64 A38 -0.00811 0.01624 0.000001000.00000 65 A39 -0.03576 -0.00472 0.000001000.00000 66 A40 -0.04050 0.04564 0.000001000.00000 67 A41 0.01221 -0.01971 0.000001000.00000 68 A42 0.03054 -0.04695 0.000001000.00000 69 A43 0.11210 -0.07371 0.000001000.00000 70 A44 -0.01629 0.02585 0.000001000.00000 71 A45 -0.05344 0.04030 0.000001000.00000 72 A46 -0.01834 0.01116 0.000001000.00000 73 A47 0.00492 -0.01616 0.000001000.00000 74 A48 -0.03440 0.00518 0.000001000.00000 75 A49 0.02948 0.01098 0.000001000.00000 76 A50 0.01888 -0.01376 0.000001000.00000 77 A51 -0.09435 0.08545 0.000001000.00000 78 D1 -0.05196 0.01895 0.000001000.00000 79 D2 -0.00294 0.01712 0.000001000.00000 80 D3 0.12957 -0.11806 0.000001000.00000 81 D4 0.17859 -0.11990 0.000001000.00000 82 D5 0.03364 -0.03390 0.000001000.00000 83 D6 0.08266 -0.03573 0.000001000.00000 84 D7 -0.14678 0.11707 0.000001000.00000 85 D8 -0.14840 0.09614 0.000001000.00000 86 D9 -0.14212 0.09375 0.000001000.00000 87 D10 0.02889 -0.01915 0.000001000.00000 88 D11 0.02727 -0.04007 0.000001000.00000 89 D12 0.03356 -0.04246 0.000001000.00000 90 D13 -0.06961 0.03187 0.000001000.00000 91 D14 -0.07123 0.01094 0.000001000.00000 92 D15 -0.06494 0.00855 0.000001000.00000 93 D16 0.02539 -0.00130 0.000001000.00000 94 D17 0.02491 -0.00001 0.000001000.00000 95 D18 0.03727 -0.01211 0.000001000.00000 96 D19 0.01807 0.00488 0.000001000.00000 97 D20 0.01759 0.00618 0.000001000.00000 98 D21 0.02996 -0.00592 0.000001000.00000 99 D22 0.03345 -0.01629 0.000001000.00000 100 D23 0.03297 -0.01499 0.000001000.00000 101 D24 0.04534 -0.02710 0.000001000.00000 102 D25 0.05196 -0.00986 0.000001000.00000 103 D26 0.00766 -0.01490 0.000001000.00000 104 D27 -0.12604 0.12242 0.000001000.00000 105 D28 -0.17033 0.11737 0.000001000.00000 106 D29 -0.04459 0.05018 0.000001000.00000 107 D30 -0.08889 0.04514 0.000001000.00000 108 D31 0.08281 -0.08712 0.000001000.00000 109 D32 0.08840 -0.09432 0.000001000.00000 110 D33 0.09540 -0.11192 0.000001000.00000 111 D34 -0.08749 0.04153 0.000001000.00000 112 D35 -0.08190 0.03432 0.000001000.00000 113 D36 -0.07489 0.01673 0.000001000.00000 114 D37 -0.00206 -0.01494 0.000001000.00000 115 D38 0.00353 -0.02214 0.000001000.00000 116 D39 0.01053 -0.03974 0.000001000.00000 117 D40 0.01392 -0.01320 0.000001000.00000 118 D41 0.02442 -0.01455 0.000001000.00000 119 D42 0.02753 0.00800 0.000001000.00000 120 D43 0.02190 -0.01661 0.000001000.00000 121 D44 0.03239 -0.01796 0.000001000.00000 122 D45 0.03550 0.00459 0.000001000.00000 123 D46 0.00968 0.00406 0.000001000.00000 124 D47 0.02017 0.00271 0.000001000.00000 125 D48 0.02328 0.02526 0.000001000.00000 126 D49 0.01292 -0.00664 0.000001000.00000 127 D50 -0.03454 -0.01091 0.000001000.00000 128 D51 0.05547 0.00426 0.000001000.00000 129 D52 0.00801 0.00000 0.000001000.00000 130 D53 0.05325 -0.04991 0.000001000.00000 131 D54 0.04969 -0.03101 0.000001000.00000 132 D55 0.02910 -0.02559 0.000001000.00000 133 D56 0.03675 -0.00619 0.000001000.00000 134 D57 0.03786 0.01523 0.000001000.00000 135 D58 0.02545 0.01269 0.000001000.00000 136 D59 0.05323 -0.01505 0.000001000.00000 137 D60 0.05433 0.00637 0.000001000.00000 138 D61 0.04192 0.00383 0.000001000.00000 139 D62 0.03704 -0.02303 0.000001000.00000 140 D63 0.03814 -0.00162 0.000001000.00000 141 D64 0.02573 -0.00416 0.000001000.00000 142 D65 0.11252 -0.04509 0.000001000.00000 143 D66 0.03543 0.00272 0.000001000.00000 144 D67 0.00102 0.02425 0.000001000.00000 145 D68 0.17486 -0.10053 0.000001000.00000 146 D69 0.03267 -0.00262 0.000001000.00000 147 D70 -0.00173 0.01891 0.000001000.00000 148 D71 0.17211 -0.10587 0.000001000.00000 149 D72 0.00489 -0.04265 0.000001000.00000 150 D73 0.00688 -0.03858 0.000001000.00000 151 D74 -0.02056 -0.00005 0.000001000.00000 152 D75 -0.05328 0.05030 0.000001000.00000 153 D76 0.11120 -0.09349 0.000001000.00000 154 D77 0.02642 -0.04721 0.000001000.00000 155 D78 -0.00630 0.00314 0.000001000.00000 156 D79 0.15818 -0.14065 0.000001000.00000 157 D80 -0.14930 0.06279 0.000001000.00000 158 D81 -0.18202 0.11315 0.000001000.00000 159 D82 -0.01754 -0.03065 0.000001000.00000 160 D83 -0.02442 0.05863 0.000001000.00000 161 D84 0.16944 -0.07558 0.000001000.00000 162 D85 -0.01089 0.00257 0.000001000.00000 163 D86 -0.01329 0.00115 0.000001000.00000 164 D87 0.00951 -0.02953 0.000001000.00000 165 D88 0.00711 -0.03095 0.000001000.00000 166 D89 -0.15770 0.11569 0.000001000.00000 167 D90 -0.16010 0.11427 0.000001000.00000 168 D91 -0.00866 0.04430 0.000001000.00000 169 D92 -0.00670 0.04538 0.000001000.00000 RFO step: Lambda0=2.229282366D-06 Lambda=-1.89189551D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.03696099 RMS(Int)= 0.00551229 Iteration 2 RMS(Cart)= 0.00518017 RMS(Int)= 0.00039897 Iteration 3 RMS(Cart)= 0.00001310 RMS(Int)= 0.00039877 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 0.00006 0.00000 0.00067 0.00061 2.63314 R2 2.08343 0.00003 0.00000 -0.00009 -0.00009 2.08333 R3 2.81423 -0.00010 0.00000 -0.00047 0.00000 2.81423 R4 4.12617 -0.00010 0.00000 0.00326 0.00312 4.12929 R5 2.63317 0.00009 0.00000 0.00123 0.00134 2.63451 R6 2.08192 0.00013 0.00000 0.00113 0.00113 2.08305 R7 2.81572 -0.00016 0.00000 -0.00090 -0.00017 2.81555 R8 4.16157 -0.00079 0.00000 -0.04200 -0.04168 4.11988 R9 2.64395 -0.00002 0.00000 -0.00252 -0.00247 2.64149 R10 2.07917 0.00003 0.00000 0.00027 0.00027 2.07945 R11 2.07915 0.00003 0.00000 0.00040 0.00040 2.07955 R12 2.12254 -0.00011 0.00000 0.00035 0.00148 2.12403 R13 2.13106 0.00004 0.00000 -0.00150 -0.00150 2.12955 R14 2.87698 -0.00004 0.00000 -0.00032 -0.00016 2.87683 R15 7.36269 -0.00247 0.00000 -0.27700 -0.27823 7.08446 R16 2.12823 0.00005 0.00000 0.00037 0.00037 2.12860 R17 2.12292 0.00001 0.00000 0.00025 0.00025 2.12316 R18 2.79618 0.00024 0.00000 0.00423 0.00424 2.80042 R19 2.67050 0.00005 0.00000 -0.00073 -0.00069 2.66981 R20 2.31283 0.00021 0.00000 0.00008 0.00008 2.31291 R21 2.66732 0.00032 0.00000 0.00072 0.00048 2.66781 R22 2.07274 -0.00025 0.00000 -0.00376 -0.00284 2.06990 R23 2.80434 -0.00002 0.00000 -0.00195 -0.00197 2.80237 R24 2.06817 0.00001 0.00000 -0.00087 -0.00087 2.06730 R25 2.67003 0.00005 0.00000 0.00030 0.00032 2.67034 R26 2.31273 0.00024 0.00000 0.00021 0.00021 2.31294 A1 2.09689 0.00004 0.00000 0.00091 0.00094 2.09782 A2 2.09384 0.00006 0.00000 -0.00015 -0.00009 2.09375 A3 1.62745 -0.00026 0.00000 -0.00801 -0.00812 1.61933 A4 2.02222 0.00009 0.00000 0.00308 0.00299 2.02521 A5 1.71142 -0.00011 0.00000 -0.00382 -0.00360 1.70782 A6 1.72631 -0.00011 0.00000 0.00222 0.00200 1.72832 A7 2.10817 0.00011 0.00000 -0.00367 -0.00391 2.10426 A8 2.07702 0.00004 0.00000 0.00904 0.00941 2.08643 A9 1.57005 -0.00006 0.00000 0.02689 0.02666 1.59671 A10 2.02890 -0.00004 0.00000 -0.00433 -0.00443 2.02446 A11 1.68994 -0.00002 0.00000 0.00831 0.00869 1.69863 A12 1.80397 -0.00019 0.00000 -0.03846 -0.03875 1.76522 A13 2.06035 -0.00005 0.00000 0.00094 0.00083 2.06117 A14 2.10961 0.00002 0.00000 -0.00188 -0.00183 2.10778 A15 2.10190 0.00000 0.00000 -0.00070 -0.00069 2.10120 A16 2.06411 0.00014 0.00000 0.00070 0.00043 2.06453 A17 2.10719 -0.00007 0.00000 -0.00122 -0.00111 2.10608 A18 2.10010 -0.00010 0.00000 -0.00037 -0.00024 2.09987 A19 1.95134 -0.00022 0.00000 -0.02013 -0.01970 1.93165 A20 1.85907 -0.00007 0.00000 0.00802 0.00845 1.86752 A21 1.98244 0.00021 0.00000 0.00207 0.00089 1.98333 A22 1.84746 0.00010 0.00000 0.00640 0.00591 1.85337 A23 1.91718 0.00001 0.00000 0.00202 0.00257 1.91975 A24 1.89980 -0.00005 0.00000 0.00277 0.00294 1.90274 A25 1.18770 0.00029 0.00000 0.06277 0.06255 1.25025 A26 1.98076 -0.00005 0.00000 0.00078 0.00088 1.98164 A27 1.87727 0.00005 0.00000 -0.00064 -0.00071 1.87657 A28 1.92312 0.00007 0.00000 0.00053 0.00053 1.92365 A29 1.90576 -0.00003 0.00000 0.00045 0.00051 1.90627 A30 1.92109 0.00005 0.00000 -0.00065 -0.00078 1.92032 A31 1.85070 -0.00009 0.00000 -0.00055 -0.00053 1.85016 A32 1.90226 -0.00001 0.00000 0.00116 0.00109 1.90335 A33 2.37673 0.00013 0.00000 -0.00089 -0.00087 2.37586 A34 2.00419 -0.00013 0.00000 -0.00025 -0.00022 2.00397 A35 1.69850 -0.00025 0.00000 0.01039 0.01023 1.70873 A36 1.86567 0.00014 0.00000 0.01007 0.00926 1.87493 A37 1.60715 -0.00041 0.00000 -0.02859 -0.02757 1.57958 A38 1.87346 -0.00009 0.00000 -0.00292 -0.00291 1.87055 A39 2.13280 -0.00017 0.00000 -0.01475 -0.01530 2.11750 A40 2.16279 0.00051 0.00000 0.02251 0.02289 2.18568 A41 1.87433 -0.00008 0.00000 -0.00203 -0.00257 1.87175 A42 1.78841 -0.00021 0.00000 -0.02745 -0.02772 1.76068 A43 1.55543 -0.00025 0.00000 -0.00048 0.00017 1.55559 A44 1.86460 0.00000 0.00000 0.00195 0.00197 1.86657 A45 2.18771 0.00024 0.00000 0.00833 0.00814 2.19585 A46 2.09620 0.00006 0.00000 0.00515 0.00490 2.10110 A47 1.90423 0.00006 0.00000 0.00069 0.00056 1.90480 A48 2.37598 0.00006 0.00000 -0.00060 -0.00055 2.37543 A49 2.00297 -0.00011 0.00000 -0.00007 -0.00002 2.00295 A50 1.88014 0.00004 0.00000 -0.00064 -0.00072 1.87943 A51 0.64080 0.00032 0.00000 0.01528 0.01617 0.65697 D1 -2.95734 0.00020 0.00000 0.00432 0.00434 -2.95300 D2 0.02042 0.00000 0.00000 -0.00188 -0.00194 0.01848 D3 0.59419 -0.00035 0.00000 -0.00708 -0.00716 0.58703 D4 -2.71123 -0.00054 0.00000 -0.01328 -0.01344 -2.72467 D5 -1.19001 -0.00007 0.00000 -0.00482 -0.00461 -1.19461 D6 1.78775 -0.00027 0.00000 -0.01102 -0.01089 1.77687 D7 -0.52046 0.00025 0.00000 -0.02506 -0.02508 -0.54554 D8 1.58958 0.00020 0.00000 -0.02446 -0.02437 1.56521 D9 -2.68377 0.00017 0.00000 -0.02519 -0.02511 -2.70889 D10 3.01421 -0.00026 0.00000 -0.03554 -0.03569 2.97852 D11 -1.15894 -0.00031 0.00000 -0.03494 -0.03498 -1.19392 D12 0.85090 -0.00034 0.00000 -0.03567 -0.03573 0.81517 D13 1.20755 -0.00011 0.00000 -0.03321 -0.03347 1.17408 D14 -2.96560 -0.00015 0.00000 -0.03261 -0.03276 -2.99836 D15 -0.95576 -0.00019 0.00000 -0.03334 -0.03351 -0.98927 D16 0.94272 0.00012 0.00000 0.04743 0.04725 0.98996 D17 2.90337 -0.00001 0.00000 0.03706 0.03688 2.94025 D18 -1.27344 -0.00003 0.00000 0.03914 0.03904 -1.23441 D19 3.05569 0.00009 0.00000 0.04619 0.04610 3.10179 D20 -1.26684 -0.00004 0.00000 0.03582 0.03573 -1.23111 D21 0.83953 -0.00006 0.00000 0.03789 0.03789 0.87742 D22 -1.16947 0.00013 0.00000 0.04897 0.04878 -1.12069 D23 0.79118 0.00001 0.00000 0.03860 0.03841 0.82959 D24 2.89756 -0.00001 0.00000 0.04067 0.04057 2.93812 D25 2.93807 -0.00001 0.00000 0.00901 0.00895 2.94702 D26 -0.04300 0.00026 0.00000 0.02055 0.02053 -0.02248 D27 -0.60883 0.00029 0.00000 0.01098 0.01099 -0.59784 D28 2.69328 0.00055 0.00000 0.02251 0.02257 2.71585 D29 1.22892 0.00004 0.00000 -0.01656 -0.01684 1.21207 D30 -1.75216 0.00030 0.00000 -0.00503 -0.00526 -1.75742 D31 2.81276 -0.00032 0.00000 -0.05458 -0.05432 2.75844 D32 -1.46013 -0.00035 0.00000 -0.05266 -0.05263 -1.51276 D33 0.63102 -0.00033 0.00000 -0.04259 -0.04269 0.58833 D34 -0.71611 -0.00001 0.00000 -0.05274 -0.05244 -0.76854 D35 1.29419 -0.00004 0.00000 -0.05081 -0.05074 1.24345 D36 -2.89785 -0.00002 0.00000 -0.04074 -0.04080 -2.93865 D37 1.11080 -0.00015 0.00000 -0.06658 -0.06560 1.04520 D38 3.12109 -0.00018 0.00000 -0.06465 -0.06390 3.05719 D39 -1.07094 -0.00016 0.00000 -0.05458 -0.05396 -1.12490 D40 -3.07459 0.00023 0.00000 0.05156 0.05169 -3.02290 D41 -1.14295 0.00008 0.00000 0.05483 0.05485 -1.08810 D42 1.06464 0.00050 0.00000 0.07027 0.07083 1.13548 D43 1.09627 0.00013 0.00000 0.05092 0.05080 1.14707 D44 3.02792 -0.00002 0.00000 0.05419 0.05396 3.08188 D45 -1.04768 0.00040 0.00000 0.06964 0.06994 -0.97774 D46 -0.98229 0.00023 0.00000 0.06307 0.06284 -0.91945 D47 0.94936 0.00008 0.00000 0.06634 0.06600 1.01536 D48 -3.12624 0.00050 0.00000 0.08178 0.08199 -3.04425 D49 -0.01468 0.00010 0.00000 0.01313 0.01304 -0.00164 D50 -2.99313 0.00029 0.00000 0.01939 0.01938 -2.97375 D51 2.96713 -0.00016 0.00000 0.00154 0.00140 2.96853 D52 -0.01132 0.00004 0.00000 0.00780 0.00774 -0.00358 D53 -0.49613 0.00014 0.00000 0.02148 0.02249 -0.47365 D54 -2.51353 0.00027 0.00000 0.01842 0.01906 -2.49447 D55 1.72135 0.00026 0.00000 0.01059 0.01097 1.73233 D56 -0.07421 0.00009 0.00000 0.04667 0.04673 -0.02748 D57 -2.16814 0.00009 0.00000 0.04666 0.04669 -2.12145 D58 2.09020 0.00018 0.00000 0.04743 0.04748 2.13768 D59 -2.27416 0.00021 0.00000 0.07028 0.07016 -2.20400 D60 1.91510 0.00021 0.00000 0.07027 0.07012 1.98522 D61 -0.10974 0.00030 0.00000 0.07104 0.07091 -0.03884 D62 1.99365 0.00011 0.00000 0.05995 0.05997 2.05362 D63 -0.10028 0.00010 0.00000 0.05994 0.05993 -0.04034 D64 -2.12512 0.00020 0.00000 0.06071 0.06072 -2.06440 D65 -1.81190 0.00056 0.00000 0.06379 0.06170 -1.75021 D66 1.92099 0.00009 0.00000 0.01166 0.01092 1.93191 D67 -0.00423 0.00005 0.00000 -0.00241 -0.00223 -0.00645 D68 -2.66691 -0.00059 0.00000 -0.01896 -0.01857 -2.68548 D69 -1.21762 0.00003 0.00000 0.00555 0.00482 -1.21281 D70 3.14034 -0.00001 0.00000 -0.00852 -0.00833 3.13201 D71 0.47766 -0.00066 0.00000 -0.02507 -0.02467 0.45299 D72 -0.00310 0.00003 0.00000 0.01477 0.01458 0.01149 D73 3.13623 0.00008 0.00000 0.01943 0.01924 -3.12772 D74 0.11045 -0.00013 0.00000 -0.05585 -0.05595 0.05450 D75 -1.79785 0.00014 0.00000 -0.02473 -0.02438 -1.82222 D76 1.88506 -0.00042 0.00000 -0.05419 -0.05398 1.83108 D77 1.91772 -0.00039 0.00000 -0.04141 -0.04198 1.87575 D78 0.00942 -0.00011 0.00000 -0.01029 -0.01040 -0.00098 D79 -2.59086 -0.00067 0.00000 -0.03975 -0.04000 -2.63086 D80 -1.71304 0.00004 0.00000 -0.03744 -0.03834 -1.75138 D81 2.66184 0.00031 0.00000 -0.00632 -0.00676 2.65508 D82 0.06156 -0.00025 0.00000 -0.03578 -0.03636 0.02520 D83 -1.31827 0.00098 0.00000 0.08025 0.07915 -1.23912 D84 2.38200 0.00043 0.00000 0.07036 0.06961 2.45161 D85 -1.97951 0.00032 0.00000 0.03282 0.03337 -1.94615 D86 1.15863 0.00035 0.00000 0.04174 0.04212 1.20075 D87 -0.01165 0.00014 0.00000 0.01973 0.01976 0.00811 D88 3.12649 0.00017 0.00000 0.02865 0.02851 -3.12818 D89 2.62266 0.00073 0.00000 0.04859 0.04869 2.67135 D90 -0.52239 0.00076 0.00000 0.05751 0.05745 -0.46494 D91 0.00900 -0.00010 0.00000 -0.02122 -0.02111 -0.01211 D92 -3.12996 -0.00013 0.00000 -0.02803 -0.02779 3.12543 Item Value Threshold Converged? Maximum Force 0.002472 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.189031 0.001800 NO RMS Displacement 0.039551 0.001200 NO Predicted change in Energy=-1.156601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288332 -1.389385 0.063133 2 6 0 -1.245120 1.324936 0.084656 3 6 0 -2.171652 0.688254 -0.739818 4 6 0 -2.193499 -0.709359 -0.749147 5 1 0 -1.153067 -2.477881 -0.047680 6 1 0 -1.064120 2.408359 -0.007564 7 1 0 -2.751801 1.259020 -1.480441 8 1 0 -2.794186 -1.250496 -1.495697 9 6 0 -0.882219 0.711310 1.392955 10 1 0 0.116166 1.088920 1.745069 11 1 0 -1.638206 1.071748 2.146943 12 6 0 -0.886201 -0.810933 1.375184 13 1 0 -1.612049 -1.188931 2.149167 14 1 0 0.122300 -1.201895 1.679148 15 6 0 1.520415 1.129638 -0.304231 16 6 0 0.411162 0.658931 -1.166830 17 6 0 0.426255 -0.752309 -1.132313 18 6 0 1.547800 -1.151092 -0.247866 19 8 0 2.184204 0.010141 0.245428 20 1 0 0.039525 1.266699 -1.998864 21 1 0 0.091832 -1.415873 -1.935190 22 8 0 1.980136 2.214016 0.028649 23 8 0 2.035753 -2.205662 0.136649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714750 0.000000 3 C 2.396156 1.394124 0.000000 4 C 1.393399 2.394370 1.397814 0.000000 5 H 1.102452 3.806232 3.397201 2.168461 0.000000 6 H 3.805014 1.102303 2.172921 3.397883 4.887214 7 H 3.396824 2.173468 1.100396 2.172788 4.309662 8 H 2.171828 3.395581 2.172016 1.100450 2.509283 9 C 2.519181 1.489926 2.492365 2.885542 3.509947 10 H 3.308098 2.160040 3.401368 3.845708 4.188910 11 H 3.243740 2.114628 2.960577 3.445000 4.201380 12 C 1.489226 2.521155 2.893644 2.496423 2.207821 13 H 2.120498 3.273587 3.490446 2.994712 2.588087 14 H 2.153262 3.285897 3.832267 3.391479 2.497325 15 C 3.790711 2.799563 3.743783 4.168095 4.497500 16 C 2.932011 2.180149 2.618039 2.971690 3.679524 17 C 2.185124 2.930777 2.996397 2.647975 2.578426 18 C 2.863066 3.747223 4.178460 3.800491 3.015812 19 O 3.748387 3.676247 4.517081 4.546553 4.172953 20 H 3.615221 2.448420 2.609425 3.233110 4.387627 21 H 2.428755 3.657766 3.313551 2.669944 2.498065 22 O 4.865035 3.346024 4.489525 5.154641 5.642400 23 O 3.423632 4.819954 5.181235 4.572760 3.205722 6 7 8 9 10 6 H 0.000000 7 H 2.517661 0.000000 8 H 4.312179 2.509920 0.000000 9 C 2.207830 3.471560 3.981031 0.000000 10 H 2.491127 4.319500 4.944247 1.123987 0.000000 11 H 2.599616 3.799089 4.471905 1.126912 1.799894 12 C 3.508203 3.989958 3.474994 1.522352 2.179678 13 H 4.229919 4.523887 3.832268 2.171503 2.887668 14 H 4.157707 4.929459 4.311368 2.179752 2.291772 15 C 2.898786 4.433062 5.069557 2.971210 2.484593 16 C 2.565318 3.234625 3.745440 2.868462 2.958220 17 C 3.670981 3.777126 3.278944 3.198635 3.430103 18 C 4.421489 5.080792 4.518827 3.473590 3.322502 19 O 4.045622 5.376101 5.422645 3.348344 2.772989 20 H 2.546900 2.839071 3.823528 3.558442 3.748935 21 H 4.435845 3.930407 2.923970 4.068198 4.451841 22 O 3.050668 5.057727 6.092670 3.508922 2.772422 23 O 5.560504 6.126964 5.187023 4.312957 4.138370 11 12 13 14 15 11 H 0.000000 12 C 2.169241 0.000000 13 H 2.260831 1.126405 0.000000 14 H 2.913360 1.123531 1.796957 0.000000 15 C 3.998561 3.518245 4.605133 3.365198 0.000000 16 C 3.918089 3.210216 4.301606 3.412580 1.481918 17 C 4.282838 2.830816 3.887600 2.863360 2.329084 18 C 4.563635 2.945227 3.966339 2.397501 2.281590 19 O 4.399271 3.373114 4.412883 2.788554 1.412803 20 H 4.476662 4.069119 5.095487 4.430416 2.254685 21 H 5.083807 3.504437 4.431330 3.620794 3.343726 22 O 4.345612 4.379425 5.383348 4.224233 1.223940 23 O 5.317958 3.466563 4.288408 2.654836 3.403554 16 17 18 19 20 16 C 0.000000 17 C 1.411743 0.000000 18 C 2.326504 1.482949 0.000000 19 O 2.357769 2.360060 1.413086 0.000000 20 H 1.095344 2.230889 3.344638 3.348945 0.000000 21 H 2.235433 1.093968 2.244329 3.341651 2.683838 22 O 2.511799 3.544216 3.404016 2.223893 2.962126 23 O 3.541786 2.512565 1.223956 2.223433 4.539013 21 22 23 21 H 0.000000 22 O 4.538552 0.000000 23 O 2.948748 4.421348 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 -1.413960 -1.353195 0.087913 2 6 0 -1.337837 1.358746 0.185133 3 6 0 -2.280644 0.756483 -0.646719 4 6 0 -2.319419 -0.639958 -0.695030 5 1 0 -1.292994 -2.439647 -0.054877 6 1 0 -1.144788 2.442138 0.121386 7 1 0 -2.861684 1.354675 -1.364653 8 1 0 -2.934447 -1.152742 -1.449871 9 6 0 -0.968526 0.704260 1.471654 10 1 0 0.038005 1.060045 1.823305 11 1 0 -1.712094 1.052147 2.243670 12 6 0 -0.991028 -0.816725 1.411212 13 1 0 -1.713143 -1.207847 2.182161 14 1 0 0.015853 -1.227916 1.693054 15 6 0 1.420874 1.142033 -0.239255 16 6 0 0.296966 0.708889 -1.102562 17 6 0 0.295426 -0.702843 -1.107833 18 6 0 1.421385 -1.139543 -0.247225 19 8 0 2.076913 -0.000231 0.271487 20 1 0 -0.076111 1.344195 -1.913104 21 1 0 -0.055443 -1.339535 -1.925317 22 8 0 1.897119 2.211123 0.118888 23 8 0 1.900645 -2.210191 0.102190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192210 0.8765431 0.6747705 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1875974793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.014530 -0.006243 -0.007381 Ang= 2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6444883. 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. Inv3: Mode=1 IEnd= 8926875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1725. Iteration 1 A*A^-1 deviation from orthogonality is 7.79D-15 for 1711 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1725. Iteration 1 A^-1*A deviation from orthogonality is 8.40D-11 for 1600 1585. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.623476555063E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8088978. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=5.13D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=3.71D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.78D-03 Max=1.00D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.68D-04 Max=2.50D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.33D-05 Max=3.38D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.66D-06 Max=4.08D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=6.38D-07 Max=8.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=1.40D-07 Max=2.46D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=3.11D-08 Max=3.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.75D-09 Max=3.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 142.74 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000078446 -0.000077117 0.000453915 2 6 -0.000235273 -0.000015383 0.000093000 3 6 0.000089900 -0.000164379 0.000253249 4 6 -0.000085724 -0.000092861 0.000085912 5 1 0.000265505 0.000037253 -0.000004500 6 1 -0.000292495 0.000074678 -0.000053257 7 1 0.000109790 -0.000012265 -0.000095053 8 1 0.000116300 0.000026980 -0.000108402 9 6 0.000047370 -0.000110662 -0.000019889 10 1 -0.000250588 -0.000034637 -0.001109827 11 1 0.000247441 0.000161403 0.000126076 12 6 0.000046815 0.000161549 -0.000152524 13 1 -0.000209962 0.000100248 -0.000155282 14 1 -0.000146799 -0.000094169 0.000290717 15 6 0.000053394 -0.000022710 0.000025116 16 6 -0.000470490 -0.000241748 -0.000471105 17 6 0.000630559 0.000040276 -0.000908074 18 6 -0.000232661 -0.000058614 0.000184387 19 8 -0.000125898 -0.000001867 0.000161479 20 1 0.000600689 0.000426071 0.001409270 21 1 -0.000537313 -0.000073358 0.000269175 22 8 0.000163391 0.000049690 -0.000096041 23 8 0.000294494 -0.000078379 -0.000178343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409270 RMS 0.000322977 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000710467 RMS 0.000129913 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 --- -0.06104 0.00166 0.00306 0.00681 0.00781 Eigenvalues --- 0.01096 0.01139 0.01172 0.01506 0.01625 Eigenvalues --- 0.01988 0.02034 0.02140 0.02488 0.03049 Eigenvalues --- 0.03186 0.03268 0.03344 0.03619 0.03731 Eigenvalues --- 0.03763 0.03966 0.04517 0.04861 0.05194 Eigenvalues --- 0.05644 0.06081 0.06300 0.07507 0.08124 Eigenvalues --- 0.08492 0.08853 0.10961 0.11015 0.11300 Eigenvalues --- 0.12365 0.14042 0.15801 0.16261 0.24380 Eigenvalues --- 0.26527 0.29818 0.31058 0.31583 0.31934 Eigenvalues --- 0.33337 0.34066 0.34934 0.35205 0.35753 Eigenvalues --- 0.36144 0.37109 0.37951 0.38519 0.38633 Eigenvalues --- 0.39876 0.42298 0.49676 0.52975 0.60100 Eigenvalues --- 0.66980 1.14892 1.165021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 D79 R1 1 0.56778 0.53402 -0.14572 -0.13892 -0.12902 R5 R9 D27 D81 D4 1 -0.12848 0.12823 0.12187 0.11916 -0.11894 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06525 -0.12902 0.00034 -0.06104 2 R2 -0.00479 -0.00228 0.00009 0.00166 3 R3 0.03698 -0.00800 -0.00104 0.00306 4 R4 -0.41711 0.56778 -0.00010 0.00681 5 R5 0.06353 -0.12848 0.00029 0.00781 6 R6 -0.00471 -0.00214 -0.00016 0.01096 7 R7 0.03767 -0.01214 0.00008 0.01139 8 R8 -0.44515 0.53402 -0.00006 0.01172 9 R9 -0.03802 0.12823 -0.00008 0.01506 10 R10 -0.00703 0.00018 -0.00007 0.01625 11 R11 -0.00706 0.00012 0.00016 0.01988 12 R12 -0.00355 0.00102 -0.00030 0.02034 13 R13 -0.01691 0.00091 -0.00014 0.02140 14 R14 0.01866 0.00576 -0.00010 0.02488 15 R15 0.04947 0.05192 0.00011 0.03049 16 R16 -0.01642 0.00040 0.00007 0.03186 17 R17 -0.01406 -0.00031 -0.00003 0.03268 18 R18 0.01854 0.02070 -0.00003 0.03344 19 R19 -0.00858 0.00075 0.00006 0.03619 20 R20 -0.01331 -0.00662 -0.00006 0.03731 21 R21 0.07098 -0.14572 0.00000 0.03763 22 R22 0.00592 -0.00720 0.00001 0.03966 23 R23 0.02028 0.01617 0.00020 0.04517 24 R24 0.00059 -0.00546 0.00012 0.04861 25 R25 -0.00728 0.00174 0.00037 0.05194 26 R26 -0.01332 -0.00640 -0.00008 0.05644 27 A1 -0.02172 0.01797 -0.00028 0.06081 28 A2 -0.02594 0.03194 0.00006 0.06300 29 A3 0.03828 -0.04834 0.00023 0.07507 30 A4 -0.01596 -0.00268 0.00028 0.08124 31 A5 0.05984 -0.02192 -0.00018 0.08492 32 A6 0.06697 -0.05107 0.00005 0.08853 33 A7 -0.02054 0.01559 0.00000 0.10961 34 A8 -0.02719 0.03335 -0.00005 0.11015 35 A9 0.04975 -0.04514 -0.00002 0.11300 36 A10 -0.01446 -0.00104 -0.00021 0.12365 37 A11 0.05428 -0.02653 -0.00015 0.14042 38 A12 0.05481 -0.04998 -0.00022 0.15801 39 A13 -0.01957 0.01618 -0.00006 0.16261 40 A14 0.00528 0.02341 0.00017 0.24380 41 A15 0.02126 -0.03855 -0.00069 0.26527 42 A16 -0.01896 0.01455 -0.00013 0.29818 43 A17 0.00614 0.02431 -0.00008 0.31058 44 A18 0.02020 -0.03829 -0.00013 0.31583 45 A19 0.00036 -0.00643 -0.00020 0.31934 46 A20 0.00018 -0.01781 0.00011 0.33337 47 A21 -0.01763 0.01676 -0.00017 0.34066 48 A22 0.00508 0.00496 -0.00004 0.34934 49 A23 0.00163 0.01465 -0.00002 0.35205 50 A24 0.01217 -0.01409 -0.00003 0.35753 51 A25 -0.03969 0.06576 0.00000 0.36144 52 A26 -0.02670 0.01434 0.00008 0.37109 53 A27 0.00848 -0.01477 -0.00003 0.37951 54 A28 -0.00038 0.00098 -0.00019 0.38519 55 A29 0.00752 -0.01541 -0.00004 0.38633 56 A30 0.01123 0.00888 -0.00002 0.39876 57 A31 0.00176 0.00449 -0.00001 0.42298 58 A32 0.00075 -0.01295 0.00008 0.49676 59 A33 -0.03248 0.00196 0.00008 0.52975 60 A34 0.03173 0.01098 0.00023 0.60100 61 A35 0.03927 -0.04854 -0.00001 0.66980 62 A36 0.01737 -0.00678 -0.00003 1.14892 63 A37 0.10707 -0.06178 0.00016 1.16502 64 A38 -0.00874 0.01798 0.000001000.00000 65 A39 -0.02768 -0.00479 0.000001000.00000 66 A40 -0.04789 0.04427 0.000001000.00000 67 A41 0.01354 -0.02005 0.000001000.00000 68 A42 0.03787 -0.05063 0.000001000.00000 69 A43 0.11209 -0.06838 0.000001000.00000 70 A44 -0.01530 0.02502 0.000001000.00000 71 A45 -0.05536 0.03879 0.000001000.00000 72 A46 -0.01685 0.00818 0.000001000.00000 73 A47 0.00372 -0.01565 0.000001000.00000 74 A48 -0.03403 0.00417 0.000001000.00000 75 A49 0.03033 0.01148 0.000001000.00000 76 A50 0.01954 -0.01380 0.000001000.00000 77 A51 -0.09716 0.08612 0.000001000.00000 78 D1 -0.05369 0.01601 0.000001000.00000 79 D2 -0.00274 0.01594 0.000001000.00000 80 D3 0.13240 -0.11887 0.000001000.00000 81 D4 0.18335 -0.11894 0.000001000.00000 82 D5 0.03575 -0.03580 0.000001000.00000 83 D6 0.08671 -0.03586 0.000001000.00000 84 D7 -0.14140 0.11417 0.000001000.00000 85 D8 -0.14281 0.09350 0.000001000.00000 86 D9 -0.13621 0.09115 0.000001000.00000 87 D10 0.03839 -0.01946 0.000001000.00000 88 D11 0.03698 -0.04013 0.000001000.00000 89 D12 0.04358 -0.04249 0.000001000.00000 90 D13 -0.06198 0.03401 0.000001000.00000 91 D14 -0.06339 0.01334 0.000001000.00000 92 D15 -0.05679 0.01099 0.000001000.00000 93 D16 0.01181 0.00137 0.000001000.00000 94 D17 0.01505 0.00141 0.000001000.00000 95 D18 0.02555 -0.00981 0.000001000.00000 96 D19 0.00529 0.00743 0.000001000.00000 97 D20 0.00853 0.00748 0.000001000.00000 98 D21 0.01903 -0.00374 0.000001000.00000 99 D22 0.01999 -0.01322 0.000001000.00000 100 D23 0.02323 -0.01318 0.000001000.00000 101 D24 0.03373 -0.02440 0.000001000.00000 102 D25 0.04924 -0.01355 0.000001000.00000 103 D26 0.00157 -0.01652 0.000001000.00000 104 D27 -0.13010 0.12187 0.000001000.00000 105 D28 -0.17777 0.11889 0.000001000.00000 106 D29 -0.04160 0.04272 0.000001000.00000 107 D30 -0.08927 0.03974 0.000001000.00000 108 D31 0.09680 -0.08829 0.000001000.00000 109 D32 0.10312 -0.09573 0.000001000.00000 110 D33 0.10769 -0.11535 0.000001000.00000 111 D34 -0.07579 0.04441 0.000001000.00000 112 D35 -0.06946 0.03697 0.000001000.00000 113 D36 -0.06489 0.01736 0.000001000.00000 114 D37 0.01263 -0.01421 0.000001000.00000 115 D38 0.01895 -0.02164 0.000001000.00000 116 D39 0.02352 -0.04126 0.000001000.00000 117 D40 0.00061 -0.00693 0.000001000.00000 118 D41 0.01107 -0.00816 0.000001000.00000 119 D42 0.00684 0.01302 0.000001000.00000 120 D43 0.00734 -0.01240 0.000001000.00000 121 D44 0.01781 -0.01363 0.000001000.00000 122 D45 0.01358 0.00755 0.000001000.00000 123 D46 -0.00724 0.00910 0.000001000.00000 124 D47 0.00322 0.00786 0.000001000.00000 125 D48 -0.00101 0.02905 0.000001000.00000 126 D49 0.00898 -0.00268 0.000001000.00000 127 D50 -0.04038 -0.00891 0.000001000.00000 128 D51 0.05485 0.00661 0.000001000.00000 129 D52 0.00549 0.00038 0.000001000.00000 130 D53 0.04660 -0.05362 0.000001000.00000 131 D54 0.04337 -0.03210 0.000001000.00000 132 D55 0.02524 -0.02583 0.000001000.00000 133 D56 0.02326 -0.00018 0.000001000.00000 134 D57 0.02464 0.02007 0.000001000.00000 135 D58 0.01183 0.01850 0.000001000.00000 136 D59 0.03467 -0.01566 0.000001000.00000 137 D60 0.03604 0.00459 0.000001000.00000 138 D61 0.02323 0.00302 0.000001000.00000 139 D62 0.02066 -0.02178 0.000001000.00000 140 D63 0.02203 -0.00153 0.000001000.00000 141 D64 0.00923 -0.00310 0.000001000.00000 142 D65 0.09843 -0.05115 0.000001000.00000 143 D66 0.03330 0.00196 0.000001000.00000 144 D67 0.00177 0.02315 0.000001000.00000 145 D68 0.17948 -0.10265 0.000001000.00000 146 D69 0.03263 -0.00168 0.000001000.00000 147 D70 0.00110 0.01951 0.000001000.00000 148 D71 0.17880 -0.10629 0.000001000.00000 149 D72 0.00093 -0.04197 0.000001000.00000 150 D73 0.00156 -0.03918 0.000001000.00000 151 D74 -0.00899 -0.00090 0.000001000.00000 152 D75 -0.05088 0.05399 0.000001000.00000 153 D76 0.12381 -0.08901 0.000001000.00000 154 D77 0.03847 -0.05081 0.000001000.00000 155 D78 -0.00343 0.00408 0.000001000.00000 156 D79 0.17126 -0.13892 0.000001000.00000 157 D80 -0.14062 0.06427 0.000001000.00000 158 D81 -0.18251 0.11916 0.000001000.00000 159 D82 -0.00782 -0.02384 0.000001000.00000 160 D83 -0.04174 0.05458 0.000001000.00000 161 D84 0.15729 -0.08406 0.000001000.00000 162 D85 -0.02115 0.00423 0.000001000.00000 163 D86 -0.02546 0.00424 0.000001000.00000 164 D87 0.00402 -0.03005 0.000001000.00000 165 D88 -0.00029 -0.03003 0.000001000.00000 166 D89 -0.17286 0.11401 0.000001000.00000 167 D90 -0.17716 0.11402 0.000001000.00000 168 D91 -0.00312 0.04463 0.000001000.00000 169 D92 -0.00003 0.04461 0.000001000.00000 RFO step: Lambda0=1.927365939D-06 Lambda=-3.51985070D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02783338 RMS(Int)= 0.00033918 Iteration 2 RMS(Cart)= 0.00039126 RMS(Int)= 0.00019944 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63314 -0.00004 0.00000 0.00107 0.00103 2.63417 R2 2.08333 0.00000 0.00000 0.00001 0.00001 2.08334 R3 2.81423 -0.00013 0.00000 -0.00006 0.00018 2.81441 R4 4.12929 0.00019 0.00000 -0.00864 -0.00871 4.12058 R5 2.63451 -0.00017 0.00000 -0.00008 -0.00006 2.63446 R6 2.08305 0.00003 0.00000 0.00025 0.00025 2.08330 R7 2.81555 -0.00019 0.00000 -0.00125 -0.00089 2.81466 R8 4.11988 0.00023 0.00000 -0.00214 -0.00214 4.11774 R9 2.64149 -0.00002 0.00000 -0.00101 -0.00103 2.64046 R10 2.07945 0.00000 0.00000 0.00010 0.00010 2.07955 R11 2.07955 0.00000 0.00000 0.00004 0.00004 2.07959 R12 2.12403 -0.00031 0.00000 -0.00095 -0.00038 2.12365 R13 2.12955 -0.00003 0.00000 -0.00070 -0.00070 2.12885 R14 2.87683 -0.00007 0.00000 -0.00043 -0.00030 2.87653 R15 7.08446 -0.00071 0.00000 -0.14438 -0.14488 6.93958 R16 2.12860 -0.00001 0.00000 0.00019 0.00019 2.12878 R17 2.12316 -0.00002 0.00000 -0.00003 -0.00003 2.12314 R18 2.80042 0.00013 0.00000 0.00173 0.00175 2.80217 R19 2.66981 -0.00002 0.00000 0.00006 0.00008 2.66990 R20 2.31291 0.00008 0.00000 0.00009 0.00009 2.31300 R21 2.66781 0.00022 0.00000 0.00084 0.00073 2.66854 R22 2.06990 -0.00047 0.00000 -0.00256 -0.00213 2.06777 R23 2.80237 0.00010 0.00000 -0.00045 -0.00047 2.80190 R24 2.06730 0.00001 0.00000 -0.00007 -0.00007 2.06723 R25 2.67034 -0.00002 0.00000 -0.00053 -0.00053 2.66982 R26 2.31294 0.00013 0.00000 0.00000 0.00000 2.31294 A1 2.09782 0.00003 0.00000 0.00212 0.00208 2.09990 A2 2.09375 -0.00005 0.00000 -0.00232 -0.00223 2.09152 A3 1.61933 -0.00017 0.00000 -0.00944 -0.00952 1.60981 A4 2.02521 0.00004 0.00000 -0.00021 -0.00024 2.02497 A5 1.70782 -0.00010 0.00000 -0.00283 -0.00262 1.70520 A6 1.72832 0.00023 0.00000 0.01367 0.01348 1.74180 A7 2.10426 0.00003 0.00000 -0.00393 -0.00404 2.10022 A8 2.08643 -0.00005 0.00000 0.00416 0.00433 2.09076 A9 1.59671 -0.00010 0.00000 0.01269 0.01254 1.60925 A10 2.02446 0.00001 0.00000 0.00033 0.00029 2.02475 A11 1.69863 0.00001 0.00000 0.00575 0.00603 1.70466 A12 1.76522 0.00011 0.00000 -0.02043 -0.02059 1.74463 A13 2.06117 0.00002 0.00000 0.00169 0.00167 2.06284 A14 2.10778 -0.00002 0.00000 -0.00123 -0.00121 2.10656 A15 2.10120 0.00000 0.00000 -0.00069 -0.00070 2.10050 A16 2.06453 0.00003 0.00000 -0.00134 -0.00143 2.06310 A17 2.10608 -0.00001 0.00000 0.00019 0.00023 2.10631 A18 2.09987 -0.00003 0.00000 0.00066 0.00069 2.10055 A19 1.93165 -0.00007 0.00000 -0.00747 -0.00730 1.92435 A20 1.86752 -0.00002 0.00000 0.00543 0.00551 1.87303 A21 1.98333 0.00010 0.00000 -0.00030 -0.00070 1.98263 A22 1.85337 0.00000 0.00000 -0.00028 -0.00048 1.85289 A23 1.91975 -0.00003 0.00000 0.00042 0.00060 1.92035 A24 1.90274 0.00001 0.00000 0.00252 0.00266 1.90540 A25 1.25025 0.00014 0.00000 0.03352 0.03351 1.28376 A26 1.98164 -0.00003 0.00000 0.00112 0.00111 1.98275 A27 1.87657 -0.00001 0.00000 -0.00284 -0.00286 1.87370 A28 1.92365 0.00005 0.00000 0.00015 0.00019 1.92383 A29 1.90627 0.00000 0.00000 -0.00076 -0.00066 1.90561 A30 1.92032 0.00001 0.00000 -0.00009 -0.00018 1.92014 A31 1.85016 -0.00002 0.00000 0.00245 0.00244 1.85261 A32 1.90335 0.00002 0.00000 0.00106 0.00105 1.90440 A33 2.37586 0.00003 0.00000 -0.00024 -0.00024 2.37562 A34 2.00397 -0.00005 0.00000 -0.00084 -0.00084 2.00313 A35 1.70873 0.00021 0.00000 0.02889 0.02883 1.73756 A36 1.87493 -0.00004 0.00000 -0.00007 -0.00061 1.87432 A37 1.57958 -0.00013 0.00000 -0.01835 -0.01769 1.56189 A38 1.87055 -0.00006 0.00000 -0.00232 -0.00235 1.86820 A39 2.11750 -0.00027 0.00000 -0.01203 -0.01221 2.10530 A40 2.18568 0.00030 0.00000 0.01039 0.01056 2.19624 A41 1.87175 -0.00005 0.00000 0.00292 0.00238 1.87413 A42 1.76068 0.00005 0.00000 -0.02069 -0.02066 1.74002 A43 1.55559 -0.00012 0.00000 0.00408 0.00446 1.56005 A44 1.86657 -0.00004 0.00000 0.00159 0.00167 1.86824 A45 2.19585 0.00012 0.00000 0.00144 0.00141 2.19726 A46 2.10110 -0.00002 0.00000 0.00312 0.00304 2.10414 A47 1.90480 0.00002 0.00000 -0.00022 -0.00028 1.90452 A48 2.37543 0.00006 0.00000 -0.00028 -0.00025 2.37517 A49 2.00295 -0.00009 0.00000 0.00048 0.00051 2.00346 A50 1.87943 0.00005 0.00000 -0.00022 -0.00023 1.87919 A51 0.65697 0.00031 0.00000 0.01925 0.01952 0.67649 D1 -2.95300 0.00004 0.00000 0.00124 0.00131 -2.95169 D2 0.01848 0.00001 0.00000 -0.00198 -0.00200 0.01648 D3 0.58703 -0.00001 0.00000 0.00248 0.00248 0.58951 D4 -2.72467 -0.00004 0.00000 -0.00074 -0.00083 -2.72550 D5 -1.19461 -0.00017 0.00000 -0.00741 -0.00716 -1.20177 D6 1.77687 -0.00020 0.00000 -0.01063 -0.01047 1.76640 D7 -0.54554 -0.00002 0.00000 -0.01711 -0.01716 -0.56269 D8 1.56521 -0.00005 0.00000 -0.01934 -0.01929 1.54592 D9 -2.70889 -0.00005 0.00000 -0.01793 -0.01788 -2.72677 D10 2.97852 -0.00007 0.00000 -0.01646 -0.01657 2.96195 D11 -1.19392 -0.00010 0.00000 -0.01869 -0.01870 -1.21263 D12 0.81517 -0.00010 0.00000 -0.01728 -0.01730 0.79787 D13 1.17408 -0.00009 0.00000 -0.02054 -0.02080 1.15329 D14 -2.99836 -0.00012 0.00000 -0.02276 -0.02293 -3.02129 D15 -0.98927 -0.00012 0.00000 -0.02136 -0.02152 -1.01079 D16 0.98996 0.00014 0.00000 0.04607 0.04605 1.03601 D17 2.94025 0.00010 0.00000 0.04028 0.04022 2.98047 D18 -1.23441 0.00007 0.00000 0.04235 0.04230 -1.19210 D19 3.10179 0.00012 0.00000 0.04604 0.04605 -3.13534 D20 -1.23111 0.00009 0.00000 0.04025 0.04022 -1.19089 D21 0.87742 0.00005 0.00000 0.04232 0.04231 0.91973 D22 -1.12069 0.00020 0.00000 0.04839 0.04840 -1.07229 D23 0.82959 0.00016 0.00000 0.04261 0.04257 0.87217 D24 2.93812 0.00013 0.00000 0.04467 0.04466 2.98278 D25 2.94702 0.00005 0.00000 0.00519 0.00511 2.95213 D26 -0.02248 0.00008 0.00000 0.00678 0.00678 -0.01570 D27 -0.59784 0.00003 0.00000 0.00687 0.00685 -0.59099 D28 2.71585 0.00006 0.00000 0.00845 0.00852 2.72437 D29 1.21207 0.00009 0.00000 -0.00868 -0.00894 1.20314 D30 -1.75742 0.00012 0.00000 -0.00710 -0.00727 -1.76469 D31 2.75844 -0.00007 0.00000 -0.02689 -0.02680 2.73164 D32 -1.51276 -0.00012 0.00000 -0.02804 -0.02807 -1.54082 D33 0.58833 -0.00005 0.00000 -0.02133 -0.02135 0.56698 D34 -0.76854 -0.00008 0.00000 -0.02630 -0.02616 -0.79470 D35 1.24345 -0.00013 0.00000 -0.02745 -0.02743 1.21602 D36 -2.93865 -0.00006 0.00000 -0.02075 -0.02072 -2.95937 D37 1.04520 -0.00001 0.00000 -0.03080 -0.03039 1.01482 D38 3.05719 -0.00006 0.00000 -0.03194 -0.03166 3.02554 D39 -1.12490 0.00001 0.00000 -0.02524 -0.02494 -1.14985 D40 -3.02290 0.00005 0.00000 0.03887 0.03879 -2.98411 D41 -1.08810 0.00006 0.00000 0.04758 0.04747 -1.04063 D42 1.13548 0.00032 0.00000 0.05139 0.05168 1.18716 D43 1.14707 0.00004 0.00000 0.04014 0.04002 1.18709 D44 3.08188 0.00005 0.00000 0.04885 0.04869 3.13057 D45 -0.97774 0.00031 0.00000 0.05265 0.05291 -0.92483 D46 -0.91945 -0.00001 0.00000 0.04327 0.04316 -0.87629 D47 1.01536 0.00000 0.00000 0.05197 0.05183 1.06719 D48 -3.04425 0.00027 0.00000 0.05578 0.05605 -2.98820 D49 -0.00164 0.00002 0.00000 0.00175 0.00173 0.00009 D50 -2.97375 0.00005 0.00000 0.00500 0.00507 -2.96868 D51 2.96853 -0.00001 0.00000 0.00012 0.00002 2.96854 D52 -0.00358 0.00001 0.00000 0.00337 0.00336 -0.00022 D53 -0.47365 0.00005 0.00000 0.01222 0.01235 -0.46129 D54 -2.49447 0.00011 0.00000 0.00973 0.00979 -2.48468 D55 1.73233 0.00011 0.00000 0.00668 0.00659 1.73892 D56 -0.02748 0.00006 0.00000 0.02475 0.02478 -0.00270 D57 -2.12145 0.00009 0.00000 0.02815 0.02817 -2.09328 D58 2.13768 0.00011 0.00000 0.02569 0.02570 2.16338 D59 -2.20400 0.00010 0.00000 0.03452 0.03447 -2.16953 D60 1.98522 0.00014 0.00000 0.03793 0.03785 2.02307 D61 -0.03884 0.00015 0.00000 0.03547 0.03539 -0.00345 D62 2.05362 0.00011 0.00000 0.03318 0.03318 2.08680 D63 -0.04034 0.00015 0.00000 0.03659 0.03656 -0.00378 D64 -2.06440 0.00016 0.00000 0.03413 0.03410 -2.03030 D65 -1.75021 0.00013 0.00000 0.04167 0.04085 -1.70936 D66 1.93191 -0.00002 0.00000 0.00484 0.00447 1.93639 D67 -0.00645 -0.00005 0.00000 -0.00557 -0.00545 -0.01191 D68 -2.68548 -0.00010 0.00000 -0.00128 -0.00126 -2.68674 D69 -1.21281 -0.00005 0.00000 -0.00106 -0.00139 -1.21420 D70 3.13201 -0.00007 0.00000 -0.01148 -0.01132 3.12069 D71 0.45299 -0.00012 0.00000 -0.00718 -0.00712 0.44586 D72 0.01149 0.00004 0.00000 0.00808 0.00795 0.01943 D73 -3.12772 0.00005 0.00000 0.01259 0.01243 -3.11529 D74 0.05450 -0.00014 0.00000 -0.05197 -0.05193 0.00258 D75 -1.82222 -0.00016 0.00000 -0.03054 -0.03033 -1.85256 D76 1.83108 -0.00027 0.00000 -0.04358 -0.04346 1.78762 D77 1.87575 0.00006 0.00000 -0.02053 -0.02074 1.85500 D78 -0.00098 0.00004 0.00000 0.00090 0.00085 -0.00013 D79 -2.63086 -0.00007 0.00000 -0.01214 -0.01228 -2.64314 D80 -1.75138 -0.00008 0.00000 -0.03281 -0.03319 -1.78457 D81 2.65508 -0.00011 0.00000 -0.01138 -0.01160 2.64348 D82 0.02520 -0.00022 0.00000 -0.02442 -0.02473 0.00047 D83 -1.23912 -0.00013 0.00000 0.02044 0.01974 -1.21937 D84 2.45161 -0.00005 0.00000 0.03064 0.03004 2.48165 D85 -1.94615 0.00002 0.00000 0.00874 0.00920 -1.93695 D86 1.20075 0.00013 0.00000 0.01269 0.01305 1.21380 D87 0.00811 -0.00002 0.00000 0.00406 0.00402 0.01213 D88 -3.12818 0.00008 0.00000 0.00802 0.00787 -3.12031 D89 2.67135 0.00013 0.00000 0.01569 0.01576 2.68711 D90 -0.46494 0.00024 0.00000 0.01965 0.01960 -0.44533 D91 -0.01211 -0.00001 0.00000 -0.00752 -0.00740 -0.01951 D92 3.12543 -0.00009 0.00000 -0.01055 -0.01034 3.11509 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.106862 0.001800 NO RMS Displacement 0.027800 0.001200 NO Predicted change in Energy=-1.919456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270126 -1.389255 0.072523 2 6 0 -1.268274 1.325478 0.073259 3 6 0 -2.184499 0.667578 -0.746009 4 6 0 -2.185298 -0.729691 -0.746325 5 1 0 -1.114713 -2.475952 -0.029177 6 1 0 -1.111483 2.412069 -0.027233 7 1 0 -2.772370 1.224120 -1.491435 8 1 0 -2.773964 -1.285280 -1.491863 9 6 0 -0.884609 0.728547 1.382821 10 1 0 0.120214 1.113782 1.706576 11 1 0 -1.623600 1.097501 2.148884 12 6 0 -0.883698 -0.793644 1.381720 13 1 0 -1.619268 -1.164805 2.149956 14 1 0 0.122531 -1.177827 1.701398 15 6 0 1.534025 1.111026 -0.274188 16 6 0 0.416530 0.674575 -1.145702 17 6 0 0.417855 -0.737552 -1.144298 18 6 0 1.536160 -1.170180 -0.272159 19 8 0 2.182541 -0.028529 0.252103 20 1 0 0.062004 1.314052 -1.959762 21 1 0 0.065270 -1.380042 -1.956442 22 8 0 2.012949 2.181415 0.076593 23 8 0 2.016919 -2.239225 0.080100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714733 0.000000 3 C 2.395127 1.394095 0.000000 4 C 1.393943 2.395072 1.397269 0.000000 5 H 1.102455 3.805910 3.397068 2.170226 0.000000 6 H 3.805940 1.102435 2.170541 3.397180 4.888023 7 H 3.395943 2.172751 1.100451 2.171916 4.310054 8 H 2.172474 3.395993 2.171962 1.100469 2.512024 9 C 2.520037 1.489456 2.495065 2.889899 3.509345 10 H 3.296721 2.154168 3.394992 3.838034 4.174216 11 H 3.258861 2.118124 2.979908 3.469348 4.215743 12 C 1.489321 2.520049 2.890413 2.495362 2.207750 13 H 2.118491 3.261499 3.473288 2.982979 2.592741 14 H 2.153469 3.294193 3.836366 3.393854 2.492146 15 C 3.772913 2.831888 3.774478 4.176663 4.465675 16 C 2.930575 2.179015 2.631568 2.983449 3.676568 17 C 2.180516 2.929432 2.984170 2.633411 2.571827 18 C 2.835850 3.769944 4.176744 3.777316 2.964998 19 O 3.715472 3.711259 4.533412 4.535031 4.115931 20 H 3.634917 2.429598 2.633989 3.271036 4.413157 21 H 2.429005 3.635638 3.274042 2.636739 2.511519 22 O 4.850596 3.391027 4.537284 5.174651 5.611107 23 O 3.395170 4.847644 5.175314 4.540958 3.142468 6 7 8 9 10 6 H 0.000000 7 H 2.512699 0.000000 8 H 4.310379 2.509400 0.000000 9 C 2.207708 3.474275 3.986097 0.000000 10 H 2.491731 4.313524 4.935765 1.123785 0.000000 11 H 2.593423 3.819376 4.500670 1.126539 1.799109 12 C 3.509079 3.986662 3.474521 1.522192 2.179827 13 H 4.218060 4.505146 3.822393 2.170945 2.900749 14 H 4.171128 4.933962 4.312556 2.179468 2.291616 15 C 2.958448 4.476553 5.077773 2.956646 2.433576 16 C 2.569957 3.254322 3.760333 2.844169 2.901067 17 C 3.675163 3.761144 3.257072 3.198779 3.412258 18 C 4.461224 5.077671 4.480859 3.493457 3.337181 19 O 4.109153 5.400018 5.402572 3.355457 2.770118 20 H 2.513440 2.874212 3.875328 3.523032 3.672265 21 H 4.414374 3.879445 2.878552 4.061907 4.431690 22 O 3.134655 5.125857 6.114946 3.494696 2.716455 23 O 5.606511 6.115699 5.131632 4.350128 4.181575 11 12 13 14 15 11 H 0.000000 12 C 2.170813 0.000000 13 H 2.262311 1.126503 0.000000 14 H 2.902815 1.123515 1.798676 0.000000 15 C 3.980209 3.495023 4.582482 3.336780 0.000000 16 C 3.898114 3.199082 4.288257 3.409370 1.482843 17 C 4.287191 2.842174 3.896732 2.894657 2.328125 18 C 4.581257 2.955133 3.977864 2.427619 2.281207 19 O 4.399141 3.356078 4.398491 2.768571 1.412848 20 H 4.446249 4.062295 5.085390 4.429133 2.247049 21 H 5.083720 3.519621 4.443703 3.663872 3.345540 22 O 4.323627 4.352574 5.356213 4.183082 1.223989 23 O 5.354157 3.492492 4.319785 2.709960 3.403364 16 17 18 19 20 16 C 0.000000 17 C 1.412128 0.000000 18 C 2.328040 1.482700 0.000000 19 O 2.359451 2.359399 1.412808 0.000000 20 H 1.094218 2.236223 3.345527 3.345377 0.000000 21 H 2.236545 1.093932 2.245967 3.344711 2.694098 22 O 2.512594 3.543341 3.403255 2.223379 2.950467 23 O 3.543172 2.512205 1.223958 2.223554 4.539659 21 22 23 21 H 0.000000 22 O 4.539897 0.000000 23 O 2.948666 4.420643 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 -1.380993 -1.357100 0.135155 2 6 0 -1.376118 1.357627 0.138706 3 6 0 -2.302681 0.701601 -0.670374 4 6 0 -2.305036 -0.695665 -0.672141 5 1 0 -1.227999 -2.443859 0.030492 6 1 0 -1.219317 2.444151 0.037505 7 1 0 -2.898694 1.259577 -1.408225 8 1 0 -2.903079 -1.249818 -1.411256 9 6 0 -0.977681 0.758890 1.443022 10 1 0 0.031322 1.142678 1.755292 11 1 0 -1.707167 1.127845 2.218143 12 6 0 -0.978474 -0.763299 1.440320 13 1 0 -1.705335 -1.134465 2.216799 14 1 0 0.031031 -1.148925 1.747693 15 6 0 1.421645 1.140465 -0.242029 16 6 0 0.293453 0.706164 -1.100743 17 6 0 0.293227 -0.705964 -1.100830 18 6 0 1.421270 -1.140743 -0.242409 19 8 0 2.075062 -0.000357 0.275377 20 1 0 -0.069949 1.346890 -1.909892 21 1 0 -0.069635 -1.347207 -1.909425 22 8 0 1.905865 2.209956 0.104192 23 8 0 1.904966 -2.210687 0.103032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206054 0.8754694 0.6738036 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1809637911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.009944 -0.000450 -0.002962 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6470285. 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. Inv3: Mode=1 IEnd= 8999472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1709. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 1721 1628. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1709. Iteration 1 A^-1*A deviation from orthogonality is 5.22D-13 for 1691 1690. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.625322054933E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8140431. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=5.13D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=3.70D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.76D-03 Max=1.01D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.69D-04 Max=2.51D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.34D-05 Max=3.36D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.66D-06 Max=4.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=6.18D-07 Max=4.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=8.96D-08 Max=7.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.51D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 142.69 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000003951 -0.000002933 0.000114467 2 6 -0.000075375 0.000001040 0.000144073 3 6 0.000033490 0.000051938 0.000046557 4 6 -0.000024317 -0.000061049 0.000030607 5 1 0.000016273 0.000004155 0.000014856 6 1 -0.000012002 0.000013968 -0.000002044 7 1 0.000002179 0.000012833 0.000002766 8 1 -0.000000109 0.000007783 -0.000001045 9 6 0.000050597 0.000020643 -0.000076790 10 1 -0.000191947 -0.000067714 -0.000106526 11 1 0.000027397 -0.000005201 -0.000003837 12 6 -0.000021488 0.000044585 -0.000040595 13 1 -0.000021323 0.000020845 -0.000021872 14 1 -0.000044588 -0.000016210 0.000033161 15 6 0.000056873 -0.000012034 0.000000638 16 6 0.000029157 0.000022964 -0.000148897 17 6 0.000069214 0.000014616 -0.000136801 18 6 0.000015488 0.000035297 -0.000014931 19 8 -0.000006690 0.000006268 -0.000002268 20 1 0.000081718 -0.000034872 0.000182560 21 1 -0.000042293 0.000007870 0.000004136 22 8 -0.000020179 -0.000011892 -0.000040547 23 8 0.000073974 -0.000052900 0.000022333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191947 RMS 0.000057692 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000165279 RMS 0.000035739 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 --- -0.06166 0.00165 0.00316 0.00659 0.00779 Eigenvalues --- 0.01101 0.01148 0.01170 0.01523 0.01619 Eigenvalues --- 0.02027 0.02051 0.02146 0.02481 0.03076 Eigenvalues --- 0.03185 0.03280 0.03342 0.03624 0.03708 Eigenvalues --- 0.03769 0.03993 0.04553 0.04882 0.05325 Eigenvalues --- 0.05664 0.06099 0.06252 0.07401 0.08025 Eigenvalues --- 0.08438 0.08854 0.10973 0.10998 0.11303 Eigenvalues --- 0.12359 0.14039 0.15773 0.16253 0.24369 Eigenvalues --- 0.26862 0.29770 0.31025 0.31578 0.31981 Eigenvalues --- 0.33340 0.34072 0.34924 0.35198 0.35758 Eigenvalues --- 0.36139 0.37109 0.37979 0.38531 0.38653 Eigenvalues --- 0.39860 0.42295 0.49669 0.52938 0.60080 Eigenvalues --- 0.67003 1.14884 1.164961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 D79 R1 1 0.56624 0.53702 -0.14678 -0.13573 -0.12954 R5 R9 D81 D27 D3 1 -0.12917 0.12845 0.12250 0.12013 -0.11977 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06408 -0.12954 0.00015 -0.06166 2 R2 -0.00479 -0.00241 0.00000 0.00165 3 R3 0.03699 -0.00845 -0.00006 0.00316 4 R4 -0.41514 0.56624 0.00000 0.00659 5 R5 0.06446 -0.12917 -0.00001 0.00779 6 R6 -0.00478 -0.00209 0.00001 0.01101 7 R7 0.03668 -0.01111 -0.00001 0.01148 8 R8 -0.44515 0.53702 0.00000 0.01170 9 R9 -0.03777 0.12845 0.00001 0.01523 10 R10 -0.00706 0.00009 -0.00001 0.01619 11 R11 -0.00707 0.00027 0.00001 0.02027 12 R12 -0.00475 0.00226 -0.00002 0.02051 13 R13 -0.01673 0.00093 0.00000 0.02146 14 R14 0.01815 0.00600 -0.00001 0.02481 15 R15 0.08983 0.04212 0.00004 0.03076 16 R16 -0.01648 0.00040 0.00002 0.03185 17 R17 -0.01406 -0.00041 0.00001 0.03280 18 R18 0.01853 0.02042 0.00000 0.03342 19 R19 -0.00835 0.00092 0.00000 0.03624 20 R20 -0.01334 -0.00649 0.00002 0.03708 21 R21 0.07141 -0.14678 0.00002 0.03769 22 R22 0.00578 -0.00647 0.00000 0.03993 23 R23 0.01998 0.01658 0.00004 0.04553 24 R24 0.00061 -0.00535 0.00002 0.04882 25 R25 -0.00742 0.00152 0.00005 0.05325 26 R26 -0.01333 -0.00643 -0.00005 0.05664 27 A1 -0.02140 0.01616 0.00001 0.06099 28 A2 -0.02556 0.03211 0.00010 0.06252 29 A3 0.04071 -0.04820 0.00013 0.07401 30 A4 -0.01676 -0.00092 0.00011 0.08025 31 A5 0.06072 -0.02287 0.00001 0.08438 32 A6 0.06331 -0.05025 0.00000 0.08854 33 A7 -0.02070 0.01802 -0.00003 0.10973 34 A8 -0.02816 0.03208 -0.00002 0.10998 35 A9 0.04755 -0.04376 -0.00002 0.11303 36 A10 -0.01311 -0.00272 -0.00005 0.12359 37 A11 0.05252 -0.02569 -0.00010 0.14039 38 A12 0.05900 -0.05136 -0.00005 0.15773 39 A13 -0.01911 0.01424 -0.00004 0.16253 40 A14 0.00528 0.02435 0.00002 0.24369 41 A15 0.02092 -0.03779 -0.00027 0.26862 42 A16 -0.01946 0.01666 -0.00006 0.29770 43 A17 0.00652 0.02326 -0.00002 0.31025 44 A18 0.02058 -0.03908 -0.00004 0.31578 45 A19 0.00186 -0.00378 -0.00005 0.31981 46 A20 -0.00108 -0.01989 0.00007 0.33340 47 A21 -0.01724 0.01802 0.00000 0.34072 48 A22 0.00582 0.00489 -0.00002 0.34924 49 A23 0.00105 0.01326 -0.00001 0.35198 50 A24 0.01127 -0.01441 -0.00002 0.35758 51 A25 -0.04935 0.06681 0.00000 0.36139 52 A26 -0.02702 0.01292 -0.00004 0.37109 53 A27 0.00891 -0.01358 0.00002 0.37979 54 A28 -0.00009 0.00146 -0.00011 0.38531 55 A29 0.00802 -0.01503 -0.00001 0.38653 56 A30 0.01095 0.00898 0.00000 0.39860 57 A31 0.00111 0.00381 -0.00006 0.42295 58 A32 0.00124 -0.01342 0.00004 0.49669 59 A33 -0.03279 0.00217 0.00003 0.52938 60 A34 0.03156 0.01124 0.00006 0.60080 61 A35 0.03391 -0.04668 -0.00002 0.67003 62 A36 0.01720 -0.00736 -0.00008 1.14884 63 A37 0.11015 -0.06244 0.00004 1.16496 64 A38 -0.00970 0.01903 0.000001000.00000 65 A39 -0.02441 -0.00370 0.000001000.00000 66 A40 -0.05061 0.04300 0.000001000.00000 67 A41 0.01308 -0.01932 0.000001000.00000 68 A42 0.04235 -0.05263 0.000001000.00000 69 A43 0.11149 -0.06704 0.000001000.00000 70 A44 -0.01438 0.02430 0.000001000.00000 71 A45 -0.05626 0.03941 0.000001000.00000 72 A46 -0.01618 0.00624 0.000001000.00000 73 A47 0.00322 -0.01509 0.000001000.00000 74 A48 -0.03367 0.00365 0.000001000.00000 75 A49 0.03048 0.01143 0.000001000.00000 76 A50 0.01963 -0.01385 0.000001000.00000 77 A51 -0.10184 0.08762 0.000001000.00000 78 D1 -0.05435 0.01545 0.000001000.00000 79 D2 -0.00267 0.01698 0.000001000.00000 80 D3 0.13164 -0.11977 0.000001000.00000 81 D4 0.18332 -0.11823 0.000001000.00000 82 D5 0.03790 -0.03789 0.000001000.00000 83 D6 0.08958 -0.03635 0.000001000.00000 84 D7 -0.13689 0.11248 0.000001000.00000 85 D8 -0.13749 0.09221 0.000001000.00000 86 D9 -0.13128 0.08996 0.000001000.00000 87 D10 0.04231 -0.02052 0.000001000.00000 88 D11 0.04171 -0.04079 0.000001000.00000 89 D12 0.04792 -0.04304 0.000001000.00000 90 D13 -0.05710 0.03343 0.000001000.00000 91 D14 -0.05770 0.01316 0.000001000.00000 92 D15 -0.05149 0.01092 0.000001000.00000 93 D16 -0.00106 0.00582 0.000001000.00000 94 D17 0.00432 0.00521 0.000001000.00000 95 D18 0.01313 -0.00609 0.000001000.00000 96 D19 -0.00775 0.01063 0.000001000.00000 97 D20 -0.00237 0.01001 0.000001000.00000 98 D21 0.00644 -0.00128 0.000001000.00000 99 D22 0.00663 -0.00884 0.000001000.00000 100 D23 0.01201 -0.00945 0.000001000.00000 101 D24 0.02082 -0.02075 0.000001000.00000 102 D25 0.04719 -0.01405 0.000001000.00000 103 D26 -0.00087 -0.01539 0.000001000.00000 104 D27 -0.13202 0.12013 0.000001000.00000 105 D28 -0.18008 0.11878 0.000001000.00000 106 D29 -0.03974 0.03967 0.000001000.00000 107 D30 -0.08780 0.03833 0.000001000.00000 108 D31 0.10344 -0.08850 0.000001000.00000 109 D32 0.11070 -0.09570 0.000001000.00000 110 D33 0.11338 -0.11638 0.000001000.00000 111 D34 -0.06979 0.04427 0.000001000.00000 112 D35 -0.06253 0.03707 0.000001000.00000 113 D36 -0.05985 0.01639 0.000001000.00000 114 D37 0.01895 -0.01414 0.000001000.00000 115 D38 0.02621 -0.02134 0.000001000.00000 116 D39 0.02889 -0.04202 0.000001000.00000 117 D40 -0.00967 -0.00245 0.000001000.00000 118 D41 -0.00140 -0.00269 0.000001000.00000 119 D42 -0.00893 0.01748 0.000001000.00000 120 D43 -0.00380 -0.00966 0.000001000.00000 121 D44 0.00447 -0.00990 0.000001000.00000 122 D45 -0.00306 0.01027 0.000001000.00000 123 D46 -0.01894 0.01285 0.000001000.00000 124 D47 -0.01067 0.01261 0.000001000.00000 125 D48 -0.01821 0.03279 0.000001000.00000 126 D49 0.00800 0.00123 0.000001000.00000 127 D50 -0.04207 -0.00670 0.000001000.00000 128 D51 0.05428 0.00897 0.000001000.00000 129 D52 0.00422 0.00104 0.000001000.00000 130 D53 0.04271 -0.05373 0.000001000.00000 131 D54 0.03984 -0.03110 0.000001000.00000 132 D55 0.02263 -0.02371 0.000001000.00000 133 D56 0.01599 0.00294 0.000001000.00000 134 D57 0.01663 0.02234 0.000001000.00000 135 D58 0.00447 0.02133 0.000001000.00000 136 D59 0.02544 -0.01563 0.000001000.00000 137 D60 0.02607 0.00377 0.000001000.00000 138 D61 0.01391 0.00276 0.000001000.00000 139 D62 0.01133 -0.02072 0.000001000.00000 140 D63 0.01196 -0.00132 0.000001000.00000 141 D64 -0.00020 -0.00233 0.000001000.00000 142 D65 0.08785 -0.05294 0.000001000.00000 143 D66 0.03255 -0.00028 0.000001000.00000 144 D67 0.00331 0.02048 0.000001000.00000 145 D68 0.17810 -0.10342 0.000001000.00000 146 D69 0.03384 -0.00157 0.000001000.00000 147 D70 0.00460 0.01920 0.000001000.00000 148 D71 0.17939 -0.10471 0.000001000.00000 149 D72 -0.00125 -0.04075 0.000001000.00000 150 D73 -0.00190 -0.03974 0.000001000.00000 151 D74 0.00228 -0.00255 0.000001000.00000 152 D75 -0.04478 0.05453 0.000001000.00000 153 D76 0.13355 -0.08808 0.000001000.00000 154 D77 0.04345 -0.05020 0.000001000.00000 155 D78 -0.00361 0.00688 0.000001000.00000 156 D79 0.17472 -0.13573 0.000001000.00000 157 D80 -0.13313 0.06542 0.000001000.00000 158 D81 -0.18018 0.12250 0.000001000.00000 159 D82 -0.00185 -0.02011 0.000001000.00000 160 D83 -0.04510 0.04875 0.000001000.00000 161 D84 0.15107 -0.08943 0.000001000.00000 162 D85 -0.02393 0.00246 0.000001000.00000 163 D86 -0.02893 0.00450 0.000001000.00000 164 D87 0.00278 -0.03210 0.000001000.00000 165 D88 -0.00223 -0.03006 0.000001000.00000 166 D89 -0.17790 0.11235 0.000001000.00000 167 D90 -0.18291 0.11439 0.000001000.00000 168 D91 -0.00104 0.04509 0.000001000.00000 169 D92 0.00244 0.04352 0.000001000.00000 RFO step: Lambda0=3.571853028D-07 Lambda=-2.61244635D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171149 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63417 -0.00001 0.00000 0.00040 0.00040 2.63457 R2 2.08334 0.00000 0.00000 -0.00001 -0.00001 2.08333 R3 2.81441 -0.00007 0.00000 -0.00012 -0.00012 2.81429 R4 4.12058 0.00014 0.00000 -0.00207 -0.00207 4.11851 R5 2.63446 -0.00007 0.00000 0.00011 0.00011 2.63457 R6 2.08330 0.00001 0.00000 0.00003 0.00003 2.08333 R7 2.81466 -0.00011 0.00000 -0.00038 -0.00038 2.81428 R8 4.11774 0.00015 0.00000 0.00078 0.00078 4.11852 R9 2.64046 0.00003 0.00000 -0.00014 -0.00014 2.64031 R10 2.07955 0.00000 0.00000 0.00001 0.00001 2.07956 R11 2.07959 0.00000 0.00000 -0.00003 -0.00003 2.07956 R12 2.12365 -0.00017 0.00000 -0.00060 -0.00060 2.12304 R13 2.12885 -0.00002 0.00000 -0.00004 -0.00004 2.12881 R14 2.87653 -0.00005 0.00000 -0.00015 -0.00015 2.87638 R15 6.93958 -0.00006 0.00000 -0.00878 -0.00878 6.93079 R16 2.12878 -0.00001 0.00000 0.00003 0.00003 2.12881 R17 2.12314 -0.00002 0.00000 -0.00009 -0.00009 2.12305 R18 2.80217 -0.00001 0.00000 -0.00004 -0.00004 2.80213 R19 2.66990 -0.00002 0.00000 -0.00011 -0.00011 2.66979 R20 2.31300 -0.00003 0.00000 0.00000 0.00000 2.31300 R21 2.66854 0.00003 0.00000 0.00028 0.00028 2.66882 R22 2.06777 -0.00013 0.00000 -0.00049 -0.00049 2.06728 R23 2.80190 0.00009 0.00000 0.00021 0.00021 2.80211 R24 2.06723 0.00001 0.00000 0.00005 0.00005 2.06728 R25 2.66982 -0.00001 0.00000 -0.00004 -0.00004 2.66978 R26 2.31294 0.00008 0.00000 0.00005 0.00005 2.31300 A1 2.09990 0.00002 0.00000 0.00018 0.00018 2.10008 A2 2.09152 -0.00004 0.00000 -0.00076 -0.00076 2.09076 A3 1.60981 -0.00002 0.00000 0.00005 0.00005 1.60987 A4 2.02497 0.00001 0.00000 -0.00002 -0.00002 2.02495 A5 1.70520 -0.00002 0.00000 -0.00023 -0.00023 1.70496 A6 1.74180 0.00006 0.00000 0.00175 0.00174 1.74354 A7 2.10022 0.00000 0.00000 -0.00015 -0.00015 2.10007 A8 2.09076 -0.00002 0.00000 -0.00002 -0.00002 2.09075 A9 1.60925 -0.00002 0.00000 0.00070 0.00070 1.60995 A10 2.02475 0.00001 0.00000 0.00021 0.00021 2.02496 A11 1.70466 0.00000 0.00000 0.00030 0.00030 1.70496 A12 1.74463 0.00004 0.00000 -0.00114 -0.00114 1.74349 A13 2.06284 0.00000 0.00000 0.00008 0.00008 2.06292 A14 2.10656 -0.00001 0.00000 -0.00017 -0.00017 2.10639 A15 2.10050 0.00001 0.00000 0.00013 0.00013 2.10064 A16 2.06310 -0.00001 0.00000 -0.00018 -0.00018 2.06292 A17 2.10631 0.00001 0.00000 0.00008 0.00008 2.10639 A18 2.10055 0.00000 0.00000 0.00009 0.00009 2.10065 A19 1.92435 0.00000 0.00000 -0.00046 -0.00046 1.92389 A20 1.87303 -0.00001 0.00000 0.00036 0.00037 1.87339 A21 1.98263 0.00004 0.00000 0.00010 0.00010 1.98273 A22 1.85289 0.00000 0.00000 -0.00003 -0.00003 1.85286 A23 1.92035 -0.00002 0.00000 0.00003 0.00003 1.92037 A24 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A25 1.28376 0.00002 0.00000 0.00196 0.00196 1.28572 A26 1.98275 0.00001 0.00000 -0.00001 -0.00001 1.98274 A27 1.87370 -0.00001 0.00000 -0.00031 -0.00031 1.87340 A28 1.92383 0.00000 0.00000 0.00005 0.00005 1.92388 A29 1.90561 0.00000 0.00000 -0.00021 -0.00021 1.90540 A30 1.92014 0.00000 0.00000 0.00023 0.00023 1.92037 A31 1.85261 0.00000 0.00000 0.00026 0.00026 1.85286 A32 1.90440 0.00003 0.00000 0.00014 0.00014 1.90454 A33 2.37562 -0.00005 0.00000 -0.00028 -0.00028 2.37534 A34 2.00313 0.00002 0.00000 0.00014 0.00014 2.00327 A35 1.73756 0.00003 0.00000 0.00245 0.00245 1.74001 A36 1.87432 0.00000 0.00000 -0.00010 -0.00010 1.87422 A37 1.56189 -0.00001 0.00000 -0.00135 -0.00135 1.56054 A38 1.86820 0.00000 0.00000 -0.00007 -0.00007 1.86813 A39 2.10530 -0.00006 0.00000 -0.00102 -0.00102 2.10428 A40 2.19624 0.00005 0.00000 0.00069 0.00069 2.19693 A41 1.87413 -0.00003 0.00000 0.00010 0.00010 1.87423 A42 1.74002 0.00005 0.00000 -0.00020 -0.00020 1.73982 A43 1.56005 0.00000 0.00000 0.00059 0.00059 1.56064 A44 1.86824 -0.00002 0.00000 -0.00009 -0.00009 1.86815 A45 2.19726 0.00002 0.00000 -0.00031 -0.00031 2.19694 A46 2.10414 0.00000 0.00000 0.00014 0.00014 2.10428 A47 1.90452 0.00000 0.00000 0.00002 0.00002 1.90454 A48 2.37517 0.00004 0.00000 0.00014 0.00014 2.37532 A49 2.00346 -0.00004 0.00000 -0.00017 -0.00017 2.00330 A50 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A51 0.67649 0.00007 0.00000 0.00137 0.00137 0.67786 D1 -2.95169 -0.00001 0.00000 -0.00027 -0.00027 -2.95196 D2 0.01648 -0.00001 0.00000 -0.00034 -0.00034 0.01614 D3 0.58951 0.00002 0.00000 0.00145 0.00145 0.59096 D4 -2.72550 0.00002 0.00000 0.00138 0.00138 -2.72412 D5 -1.20177 -0.00004 0.00000 -0.00049 -0.00049 -1.20226 D6 1.76640 -0.00003 0.00000 -0.00056 -0.00055 1.76585 D7 -0.56269 -0.00002 0.00000 -0.00277 -0.00277 -0.56546 D8 1.54592 -0.00003 0.00000 -0.00326 -0.00326 1.54266 D9 -2.72677 -0.00003 0.00000 -0.00310 -0.00310 -2.72987 D10 2.96195 0.00000 0.00000 -0.00118 -0.00118 2.96077 D11 -1.21263 0.00000 0.00000 -0.00167 -0.00167 -1.21429 D12 0.79787 -0.00001 0.00000 -0.00151 -0.00151 0.79636 D13 1.15329 -0.00002 0.00000 -0.00185 -0.00185 1.15143 D14 -3.02129 -0.00002 0.00000 -0.00234 -0.00234 -3.02363 D15 -1.01079 -0.00002 0.00000 -0.00218 -0.00218 -1.01297 D16 1.03601 0.00001 0.00000 0.00242 0.00242 1.03844 D17 2.98047 -0.00001 0.00000 0.00227 0.00227 2.98274 D18 -1.19210 0.00000 0.00000 0.00250 0.00250 -1.18960 D19 -3.13534 0.00002 0.00000 0.00258 0.00258 -3.13276 D20 -1.19089 0.00000 0.00000 0.00243 0.00243 -1.18846 D21 0.91973 0.00001 0.00000 0.00267 0.00267 0.92239 D22 -1.07229 0.00004 0.00000 0.00293 0.00293 -1.06936 D23 0.87217 0.00003 0.00000 0.00277 0.00277 0.87494 D24 2.98278 0.00003 0.00000 0.00301 0.00301 2.98579 D25 2.95213 0.00001 0.00000 -0.00014 -0.00014 2.95199 D26 -0.01570 0.00000 0.00000 -0.00043 -0.00043 -0.01613 D27 -0.59099 -0.00001 0.00000 0.00002 0.00002 -0.59097 D28 2.72437 -0.00002 0.00000 -0.00027 -0.00027 2.72410 D29 1.20314 0.00002 0.00000 -0.00089 -0.00089 1.20224 D30 -1.76469 0.00002 0.00000 -0.00118 -0.00118 -1.76588 D31 2.73164 0.00002 0.00000 -0.00161 -0.00161 2.73003 D32 -1.54082 0.00001 0.00000 -0.00168 -0.00168 -1.54250 D33 0.56698 0.00002 0.00000 -0.00136 -0.00136 0.56562 D34 -0.79470 0.00000 0.00000 -0.00153 -0.00153 -0.79624 D35 1.21602 -0.00001 0.00000 -0.00160 -0.00160 1.21442 D36 -2.95937 0.00000 0.00000 -0.00128 -0.00128 -2.96065 D37 1.01482 0.00002 0.00000 -0.00175 -0.00175 1.01307 D38 3.02554 0.00001 0.00000 -0.00182 -0.00182 3.02372 D39 -1.14985 0.00002 0.00000 -0.00150 -0.00150 -1.15135 D40 -2.98411 -0.00002 0.00000 0.00173 0.00173 -2.98238 D41 -1.04063 -0.00002 0.00000 0.00260 0.00260 -1.03803 D42 1.18716 0.00004 0.00000 0.00280 0.00280 1.18995 D43 1.18709 -0.00002 0.00000 0.00171 0.00171 1.18880 D44 3.13057 -0.00001 0.00000 0.00259 0.00259 3.13316 D45 -0.92483 0.00004 0.00000 0.00278 0.00279 -0.92204 D46 -0.87629 -0.00005 0.00000 0.00170 0.00170 -0.87459 D47 1.06719 -0.00004 0.00000 0.00257 0.00257 1.06977 D48 -2.98820 0.00002 0.00000 0.00277 0.00277 -2.98544 D49 0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00003 D50 -2.96868 -0.00001 0.00000 -0.00005 -0.00005 -2.96873 D51 2.96854 0.00000 0.00000 0.00014 0.00014 2.96868 D52 -0.00022 0.00000 0.00000 0.00021 0.00021 -0.00001 D53 -0.46129 -0.00001 0.00000 0.00061 0.00061 -0.46069 D54 -2.48468 0.00000 0.00000 0.00042 0.00042 -2.48425 D55 1.73892 0.00002 0.00000 0.00042 0.00042 1.73934 D56 -0.00270 0.00001 0.00000 0.00259 0.00259 -0.00011 D57 -2.09328 0.00001 0.00000 0.00314 0.00314 -2.09014 D58 2.16338 0.00002 0.00000 0.00282 0.00282 2.16621 D59 -2.16953 0.00000 0.00000 0.00311 0.00311 -2.16642 D60 2.02307 0.00000 0.00000 0.00366 0.00366 2.02673 D61 -0.00345 0.00001 0.00000 0.00334 0.00334 -0.00011 D62 2.08680 0.00001 0.00000 0.00312 0.00312 2.08992 D63 -0.00378 0.00002 0.00000 0.00367 0.00367 -0.00011 D64 -2.03030 0.00002 0.00000 0.00335 0.00335 -2.02695 D65 -1.70936 -0.00004 0.00000 0.00133 0.00133 -1.70804 D66 1.93639 0.00001 0.00000 0.00043 0.00043 1.93682 D67 -0.01191 0.00000 0.00000 -0.00041 -0.00041 -0.01231 D68 -2.68674 0.00001 0.00000 0.00011 0.00010 -2.68663 D69 -1.21420 0.00000 0.00000 -0.00005 -0.00005 -1.21425 D70 3.12069 -0.00001 0.00000 -0.00089 -0.00089 3.11980 D71 0.44586 -0.00001 0.00000 -0.00038 -0.00038 0.44548 D72 0.01943 0.00000 0.00000 0.00055 0.00055 0.01998 D73 -3.11529 0.00001 0.00000 0.00092 0.00092 -3.11437 D74 0.00258 0.00000 0.00000 -0.00281 -0.00281 -0.00023 D75 -1.85256 -0.00003 0.00000 -0.00258 -0.00258 -1.85514 D76 1.78762 -0.00002 0.00000 -0.00209 -0.00209 1.78553 D77 1.85500 0.00003 0.00000 -0.00012 -0.00012 1.85488 D78 -0.00013 0.00000 0.00000 0.00010 0.00010 -0.00003 D79 -2.64314 0.00001 0.00000 0.00059 0.00059 -2.64254 D80 -1.78457 -0.00002 0.00000 -0.00127 -0.00128 -1.78585 D81 2.64348 -0.00005 0.00000 -0.00105 -0.00105 2.64243 D82 0.00047 -0.00004 0.00000 -0.00056 -0.00056 -0.00009 D83 -1.21937 -0.00009 0.00000 -0.00030 -0.00030 -1.21968 D84 2.48165 -0.00006 0.00000 0.00066 0.00066 2.48231 D85 -1.93695 0.00002 0.00000 0.00023 0.00023 -1.93671 D86 1.21380 0.00003 0.00000 0.00055 0.00055 1.21434 D87 0.01213 0.00000 0.00000 0.00023 0.00023 0.01236 D88 -3.12031 0.00001 0.00000 0.00054 0.00054 -3.11977 D89 2.68711 0.00000 0.00000 -0.00038 -0.00038 2.68673 D90 -0.44533 0.00000 0.00000 -0.00006 -0.00006 -0.44540 D91 -0.01951 0.00000 0.00000 -0.00049 -0.00048 -0.02000 D92 3.11509 0.00000 0.00000 -0.00072 -0.00072 3.11437 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.006976 0.001800 NO RMS Displacement 0.001711 0.001200 NO Predicted change in Energy=-1.127629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268489 -1.389066 0.072822 2 6 0 -1.269757 1.325592 0.073004 3 6 0 -2.185425 0.666486 -0.746019 4 6 0 -2.184787 -0.730708 -0.746098 5 1 0 -1.111890 -2.475645 -0.028284 6 1 0 -1.114173 2.412328 -0.027970 7 1 0 -2.774126 1.222426 -1.491246 8 1 0 -2.772988 -1.287110 -1.491375 9 6 0 -0.885301 0.729416 1.382449 10 1 0 0.119648 1.114699 1.704649 11 1 0 -1.623313 1.098918 2.149163 12 6 0 -0.884513 -0.792696 1.382322 13 1 0 -1.622054 -1.163087 2.149058 14 1 0 0.120874 -1.176983 1.704347 15 6 0 1.535709 1.109912 -0.273395 16 6 0 0.417031 0.675270 -1.144260 17 6 0 0.417537 -0.737007 -1.144554 18 6 0 1.536538 -1.171233 -0.273911 19 8 0 2.183814 -0.030547 0.251290 20 1 0 0.063216 1.316393 -1.956985 21 1 0 0.064116 -1.378053 -1.957509 22 8 0 2.015923 2.179707 0.077433 23 8 0 2.017506 -2.240852 0.076409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714658 0.000000 3 C 2.395112 1.394154 0.000000 4 C 1.394154 2.395115 1.397194 0.000000 5 H 1.102452 3.805861 3.397147 2.170523 0.000000 6 H 3.805859 1.102451 2.170516 3.397145 4.887973 7 H 3.396047 2.172705 1.100455 2.171934 4.310338 8 H 2.172700 3.396057 2.171941 1.100456 2.512469 9 C 2.519905 1.489255 2.494926 2.889868 3.509121 10 H 3.295242 2.153413 3.394116 3.836939 4.172566 11 H 3.259931 2.118212 2.980779 3.470636 4.216672 12 C 1.489257 2.519895 2.889882 2.494940 2.207674 13 H 2.118214 3.260006 3.470763 2.980864 2.593047 14 H 2.153412 3.295150 3.836884 3.394099 2.491634 15 C 3.772040 2.834987 3.777147 4.177729 4.463864 16 C 2.929803 2.179427 2.632764 2.984084 3.675767 17 C 2.179420 2.929799 2.983963 2.632660 2.570617 18 C 2.834758 3.772237 4.177691 3.776941 2.962430 19 O 3.714272 3.714572 4.535496 4.535380 4.113189 20 H 3.634977 2.428529 2.635375 3.272673 4.413651 21 H 2.428621 3.634817 3.272351 2.635173 2.511893 22 O 4.850105 3.394881 4.540840 5.176357 5.609517 23 O 3.394601 4.850323 5.176256 4.540520 3.139937 6 7 8 9 10 6 H 0.000000 7 H 2.512467 0.000000 8 H 4.310345 2.509536 0.000000 9 C 2.207681 3.474024 3.986052 0.000000 10 H 2.491610 4.312688 4.934633 1.123467 0.000000 11 H 2.593102 3.819974 4.502044 1.126518 1.798821 12 C 3.509109 3.986069 3.474035 1.522112 2.179538 13 H 4.216751 4.502194 3.820050 2.170729 2.901609 14 H 4.172459 4.934572 4.312680 2.179533 2.291681 15 C 2.962836 4.480011 5.078786 2.957683 2.432676 16 C 2.570615 3.256265 3.761336 2.843108 2.897899 17 C 3.675759 3.761155 3.256126 3.198989 3.411086 18 C 4.464153 5.078714 4.479695 3.495898 3.338826 19 O 4.113677 5.402549 5.402381 3.358055 2.772115 20 H 2.511657 2.876848 3.878025 3.520802 3.667618 21 H 4.413443 3.877565 2.876580 4.061791 4.430383 22 O 3.140497 5.130469 6.116670 3.496214 2.716235 23 O 5.609848 6.116500 5.129952 4.353680 4.184824 11 12 13 14 15 11 H 0.000000 12 C 2.170731 0.000000 13 H 2.262005 1.126517 0.000000 14 H 2.901685 1.123467 1.798822 0.000000 15 C 3.980997 3.495539 4.583261 3.338130 0.000000 16 C 3.897322 3.198837 4.287583 3.410734 1.482822 17 C 4.287687 2.843157 3.897353 2.897900 2.328161 18 C 4.583615 2.957682 3.980898 2.432620 2.281145 19 O 4.401344 3.357787 4.401000 2.771535 1.412792 20 H 4.444336 4.061701 5.084048 4.430078 2.246184 21 H 5.084049 3.520939 4.444466 3.667811 3.345414 22 O 4.324836 4.353211 5.357311 4.183948 1.223988 23 O 5.357793 3.496324 4.324795 2.716471 3.403250 16 17 18 19 20 16 C 0.000000 17 C 1.412276 0.000000 18 C 2.328170 1.482813 0.000000 19 O 2.359504 2.359491 1.412786 0.000000 20 H 1.093958 2.236523 3.345400 3.344795 0.000000 21 H 2.236528 1.093958 2.246176 3.344799 2.694447 22 O 2.512433 3.543347 3.403241 2.223429 2.949106 23 O 3.543349 2.512410 1.223985 2.223441 4.539596 21 22 23 21 H 0.000000 22 O 4.539625 0.000000 23 O 2.949064 4.420560 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 -1.378743 -1.357369 0.136709 2 6 0 -1.379121 1.357289 0.136215 3 6 0 -2.304184 0.698280 -0.672260 4 6 0 -2.304004 -0.698914 -0.671991 5 1 0 -1.223650 -2.444025 0.034120 6 1 0 -1.224331 2.443948 0.033218 7 1 0 -2.901071 1.254227 -1.410941 8 1 0 -2.900756 -1.255309 -1.410446 9 6 0 -0.980117 0.761315 1.441393 10 1 0 0.028528 1.146346 1.752140 11 1 0 -1.709314 1.131251 2.216288 12 6 0 -0.979828 -0.760798 1.441644 13 1 0 -1.708796 -1.130754 2.216744 14 1 0 0.029002 -1.145335 1.752407 15 6 0 1.422189 1.140597 -0.241748 16 6 0 0.293618 0.706105 -1.099830 17 6 0 0.293659 -0.706171 -1.099771 18 6 0 1.422266 -1.140548 -0.241692 19 8 0 2.075796 0.000055 0.275884 20 1 0 -0.069131 1.347142 -1.908675 21 1 0 -0.069119 -1.347305 -1.908525 22 8 0 1.906678 2.210321 0.103370 23 8 0 1.906804 -2.210239 0.103452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207705 0.8748934 0.6734296 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1428497767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000495 0.000182 -0.000271 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6481223. 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. Inv3: Mode=1 IEnd= 9030675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1723. Iteration 1 A*A^-1 deviation from orthogonality is 6.50D-15 for 1733 1620. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1723. Iteration 1 A^-1*A deviation from orthogonality is 4.81D-13 for 1694 1693. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.625333422964E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8162556. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=5.13D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=3.70D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.77D-03 Max=1.01D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.69D-04 Max=2.52D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.35D-05 Max=3.36D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.67D-06 Max=4.13D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=6.17D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=8.92D-08 Max=7.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.48D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=2.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 142.72 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000000231 -0.000000216 -0.000000193 2 6 -0.000000213 0.000000256 0.000000413 3 6 0.000000168 0.000000330 -0.000000637 4 6 0.000000108 0.000000189 -0.000000307 5 1 -0.000000495 0.000000160 -0.000000470 6 1 0.000000425 0.000000329 0.000000113 7 1 0.000000464 0.000000472 -0.000000610 8 1 0.000000259 0.000000469 -0.000000650 9 6 -0.000000309 -0.000000199 0.000000020 10 1 -0.000000696 -0.000000336 0.000000087 11 1 -0.000000555 -0.000000160 -0.000000435 12 6 -0.000000433 0.000000146 -0.000000054 13 1 -0.000000670 0.000000000 -0.000000280 14 1 -0.000001112 -0.000000276 0.000000553 15 6 0.000000452 0.000001656 0.000001195 16 6 0.000000429 -0.000000427 -0.000000367 17 6 0.000000255 -0.000000103 0.000000323 18 6 0.000000217 0.000001370 -0.000000488 19 8 -0.000000209 0.000000466 0.000000345 20 1 0.000000933 0.000000344 0.000000543 21 1 0.000000270 0.000000204 -0.000000184 22 8 -0.000002515 -0.000002115 -0.000001489 23 8 0.000002996 -0.000002560 0.000002572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002996 RMS 0.000000862 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003981 RMS 0.000000765 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 --- -0.06188 0.00164 0.00315 0.00656 0.00778 Eigenvalues --- 0.01099 0.01148 0.01168 0.01524 0.01619 Eigenvalues --- 0.02027 0.02053 0.02145 0.02482 0.03073 Eigenvalues --- 0.03185 0.03279 0.03343 0.03624 0.03706 Eigenvalues --- 0.03770 0.03994 0.04553 0.04880 0.05326 Eigenvalues --- 0.05665 0.06097 0.06245 0.07366 0.08004 Eigenvalues --- 0.08431 0.08854 0.10973 0.10995 0.11305 Eigenvalues --- 0.12357 0.14040 0.15772 0.16252 0.24363 Eigenvalues --- 0.26901 0.29798 0.31027 0.31582 0.31992 Eigenvalues --- 0.33338 0.34073 0.34927 0.35198 0.35759 Eigenvalues --- 0.36139 0.37114 0.37986 0.38533 0.38669 Eigenvalues --- 0.39858 0.42301 0.49664 0.52910 0.60076 Eigenvalues --- 0.66997 1.14879 1.164901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 D79 R1 1 0.56697 0.53680 -0.14699 -0.13541 -0.12980 R5 R9 D81 D27 D3 1 -0.12927 0.12853 0.12240 0.11979 -0.11969 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06397 -0.12980 0.00000 -0.06188 2 R2 -0.00479 -0.00245 0.00000 0.00164 3 R3 0.03708 -0.00852 0.00000 0.00315 4 R4 -0.41482 0.56697 0.00000 0.00656 5 R5 0.06453 -0.12927 0.00000 0.00778 6 R6 -0.00480 -0.00207 0.00000 0.01099 7 R7 0.03671 -0.01101 0.00000 0.01148 8 R8 -0.44554 0.53680 0.00000 0.01168 9 R9 -0.03775 0.12853 0.00000 0.01524 10 R10 -0.00707 0.00008 0.00000 0.01619 11 R11 -0.00707 0.00029 0.00000 0.02027 12 R12 -0.00465 0.00235 0.00000 0.02053 13 R13 -0.01673 0.00092 0.00000 0.02145 14 R14 0.01819 0.00601 0.00000 0.02482 15 R15 0.09228 0.04159 0.00000 0.03073 16 R16 -0.01650 0.00041 0.00000 0.03185 17 R17 -0.01405 -0.00042 0.00000 0.03279 18 R18 0.01859 0.02048 0.00000 0.03343 19 R19 -0.00833 0.00089 0.00000 0.03624 20 R20 -0.01335 -0.00649 0.00000 0.03706 21 R21 0.07142 -0.14699 0.00000 0.03770 22 R22 0.00586 -0.00642 0.00000 0.03994 23 R23 0.01992 0.01650 0.00000 0.04553 24 R24 0.00060 -0.00540 0.00000 0.04880 25 R25 -0.00745 0.00156 0.00000 0.05326 26 R26 -0.01335 -0.00642 0.00000 0.05665 27 A1 -0.02148 0.01607 0.00000 0.06097 28 A2 -0.02555 0.03227 0.00000 0.06245 29 A3 0.04082 -0.04823 0.00000 0.07366 30 A4 -0.01688 -0.00073 0.00000 0.08004 31 A5 0.06081 -0.02300 0.00000 0.08431 32 A6 0.06287 -0.05022 0.00000 0.08854 33 A7 -0.02072 0.01811 0.00000 0.10973 34 A8 -0.02819 0.03198 0.00000 0.10995 35 A9 0.04753 -0.04353 0.00000 0.11305 36 A10 -0.01309 -0.00285 0.00000 0.12357 37 A11 0.05246 -0.02565 0.00000 0.14040 38 A12 0.05924 -0.05130 0.00000 0.15772 39 A13 -0.01911 0.01410 0.00000 0.16252 40 A14 0.00531 0.02439 0.00000 0.24363 41 A15 0.02087 -0.03773 0.00000 0.26901 42 A16 -0.01948 0.01679 0.00000 0.29798 43 A17 0.00653 0.02320 0.00000 0.31027 44 A18 0.02061 -0.03914 0.00000 0.31582 45 A19 0.00192 -0.00364 0.00000 0.31992 46 A20 -0.00114 -0.01998 0.00000 0.33338 47 A21 -0.01730 0.01807 0.00000 0.34073 48 A22 0.00585 0.00489 0.00000 0.34927 49 A23 0.00109 0.01319 0.00000 0.35198 50 A24 0.01126 -0.01445 0.00000 0.35759 51 A25 -0.04992 0.06684 0.00000 0.36139 52 A26 -0.02705 0.01282 0.00000 0.37114 53 A27 0.00899 -0.01355 0.00000 0.37986 54 A28 -0.00008 0.00156 0.00000 0.38533 55 A29 0.00809 -0.01497 0.00000 0.38669 56 A30 0.01089 0.00896 0.00000 0.39858 57 A31 0.00104 0.00374 0.00000 0.42301 58 A32 0.00126 -0.01345 0.00000 0.49664 59 A33 -0.03277 0.00215 0.00000 0.52910 60 A34 0.03152 0.01129 0.00000 0.60076 61 A35 0.03343 -0.04635 0.00000 0.66997 62 A36 0.01722 -0.00725 -0.00001 1.14879 63 A37 0.11047 -0.06251 0.00000 1.16490 64 A38 -0.00977 0.01907 0.000001000.00000 65 A39 -0.02426 -0.00371 0.000001000.00000 66 A40 -0.05079 0.04290 0.000001000.00000 67 A41 0.01306 -0.01946 0.000001000.00000 68 A42 0.04240 -0.05250 0.000001000.00000 69 A43 0.11147 -0.06703 0.000001000.00000 70 A44 -0.01431 0.02432 0.000001000.00000 71 A45 -0.05628 0.03952 0.000001000.00000 72 A46 -0.01634 0.00618 0.000001000.00000 73 A47 0.00320 -0.01506 0.000001000.00000 74 A48 -0.03373 0.00366 0.000001000.00000 75 A49 0.03056 0.01139 0.000001000.00000 76 A50 0.01963 -0.01389 0.000001000.00000 77 A51 -0.10227 0.08776 0.000001000.00000 78 D1 -0.05434 0.01560 0.000001000.00000 79 D2 -0.00261 0.01713 0.000001000.00000 80 D3 0.13131 -0.11969 0.000001000.00000 81 D4 0.18304 -0.11816 0.000001000.00000 82 D5 0.03810 -0.03793 0.000001000.00000 83 D6 0.08983 -0.03641 0.000001000.00000 84 D7 -0.13620 0.11224 0.000001000.00000 85 D8 -0.13665 0.09202 0.000001000.00000 86 D9 -0.13048 0.08975 0.000001000.00000 87 D10 0.04265 -0.02076 0.000001000.00000 88 D11 0.04219 -0.04099 0.000001000.00000 89 D12 0.04836 -0.04325 0.000001000.00000 90 D13 -0.05663 0.03333 0.000001000.00000 91 D14 -0.05709 0.01310 0.000001000.00000 92 D15 -0.05092 0.01083 0.000001000.00000 93 D16 -0.00175 0.00608 0.000001000.00000 94 D17 0.00373 0.00551 0.000001000.00000 95 D18 0.01242 -0.00587 0.000001000.00000 96 D19 -0.00850 0.01078 0.000001000.00000 97 D20 -0.00303 0.01021 0.000001000.00000 98 D21 0.00567 -0.00118 0.000001000.00000 99 D22 0.00583 -0.00861 0.000001000.00000 100 D23 0.01131 -0.00918 0.000001000.00000 101 D24 0.02000 -0.02056 0.000001000.00000 102 D25 0.04725 -0.01397 0.000001000.00000 103 D26 -0.00078 -0.01512 0.000001000.00000 104 D27 -0.13210 0.11979 0.000001000.00000 105 D28 -0.18014 0.11864 0.000001000.00000 106 D29 -0.03957 0.03952 0.000001000.00000 107 D30 -0.08761 0.03838 0.000001000.00000 108 D31 0.10395 -0.08831 0.000001000.00000 109 D32 0.11125 -0.09547 0.000001000.00000 110 D33 0.11382 -0.11624 0.000001000.00000 111 D34 -0.06946 0.04414 0.000001000.00000 112 D35 -0.06216 0.03698 0.000001000.00000 113 D36 -0.05959 0.01621 0.000001000.00000 114 D37 0.01935 -0.01421 0.000001000.00000 115 D38 0.02664 -0.02137 0.000001000.00000 116 D39 0.02921 -0.04213 0.000001000.00000 117 D40 -0.01012 -0.00230 0.000001000.00000 118 D41 -0.00204 -0.00238 0.000001000.00000 119 D42 -0.00976 0.01774 0.000001000.00000 120 D43 -0.00430 -0.00958 0.000001000.00000 121 D44 0.00378 -0.00967 0.000001000.00000 122 D45 -0.00394 0.01046 0.000001000.00000 123 D46 -0.01943 0.01299 0.000001000.00000 124 D47 -0.01135 0.01291 0.000001000.00000 125 D48 -0.01907 0.03303 0.000001000.00000 126 D49 0.00797 0.00156 0.000001000.00000 127 D50 -0.04215 -0.00637 0.000001000.00000 128 D51 0.05425 0.00909 0.000001000.00000 129 D52 0.00414 0.00116 0.000001000.00000 130 D53 0.04252 -0.05359 0.000001000.00000 131 D54 0.03968 -0.03093 0.000001000.00000 132 D55 0.02244 -0.02346 0.000001000.00000 133 D56 0.01526 0.00306 0.000001000.00000 134 D57 0.01575 0.02244 0.000001000.00000 135 D58 0.00366 0.02149 0.000001000.00000 136 D59 0.02462 -0.01567 0.000001000.00000 137 D60 0.02511 0.00371 0.000001000.00000 138 D61 0.01303 0.00276 0.000001000.00000 139 D62 0.01046 -0.02071 0.000001000.00000 140 D63 0.01095 -0.00133 0.000001000.00000 141 D64 -0.00113 -0.00228 0.000001000.00000 142 D65 0.08750 -0.05296 0.000001000.00000 143 D66 0.03250 -0.00026 0.000001000.00000 144 D67 0.00343 0.02024 0.000001000.00000 145 D68 0.17805 -0.10322 0.000001000.00000 146 D69 0.03396 -0.00145 0.000001000.00000 147 D70 0.00489 0.01905 0.000001000.00000 148 D71 0.17951 -0.10441 0.000001000.00000 149 D72 -0.00141 -0.04061 0.000001000.00000 150 D73 -0.00217 -0.03967 0.000001000.00000 151 D74 0.00288 -0.00265 0.000001000.00000 152 D75 -0.04426 0.05432 0.000001000.00000 153 D76 0.13405 -0.08820 0.000001000.00000 154 D77 0.04351 -0.04986 0.000001000.00000 155 D78 -0.00363 0.00711 0.000001000.00000 156 D79 0.17468 -0.13541 0.000001000.00000 157 D80 -0.13296 0.06543 0.000001000.00000 158 D81 -0.18010 0.12240 0.000001000.00000 159 D82 -0.00179 -0.02012 0.000001000.00000 160 D83 -0.04499 0.04825 0.000001000.00000 161 D84 0.15102 -0.08949 0.000001000.00000 162 D85 -0.02402 0.00240 0.000001000.00000 163 D86 -0.02909 0.00450 0.000001000.00000 164 D87 0.00269 -0.03224 0.000001000.00000 165 D88 -0.00238 -0.03014 0.000001000.00000 166 D89 -0.17799 0.11223 0.000001000.00000 167 D90 -0.18306 0.11434 0.000001000.00000 168 D91 -0.00089 0.04508 0.000001000.00000 169 D92 0.00262 0.04347 0.000001000.00000 RFO step: Lambda0=3.013398558D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015057 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 2.63457 0.00000 0.00000 0.00000 0.00000 2.63457 R2 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 R3 2.81429 0.00000 0.00000 0.00000 0.00000 2.81428 R4 4.11851 0.00000 0.00000 0.00001 0.00001 4.11852 R5 2.63457 0.00000 0.00000 0.00000 0.00000 2.63457 R6 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 R7 2.81428 0.00000 0.00000 0.00000 0.00000 2.81429 R8 4.11852 0.00000 0.00000 -0.00001 -0.00001 4.11851 R9 2.64031 0.00000 0.00000 0.00000 0.00000 2.64031 R10 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 R11 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 R12 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 R13 2.12881 0.00000 0.00000 0.00000 0.00000 2.12881 R14 2.87638 0.00000 0.00000 0.00000 0.00000 2.87638 R15 6.93079 0.00000 0.00000 0.00023 0.00023 6.93102 R16 2.12881 0.00000 0.00000 0.00000 0.00000 2.12881 R17 2.12305 0.00000 0.00000 0.00000 0.00000 2.12304 R18 2.80213 0.00000 0.00000 -0.00001 -0.00001 2.80212 R19 2.66979 0.00000 0.00000 -0.00001 -0.00001 2.66978 R20 2.31300 0.00000 0.00000 0.00000 0.00000 2.31300 R21 2.66882 0.00000 0.00000 0.00000 0.00000 2.66882 R22 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R23 2.80211 0.00000 0.00000 0.00001 0.00001 2.80212 R24 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R25 2.66978 0.00000 0.00000 0.00001 0.00001 2.66978 R26 2.31300 0.00000 0.00000 0.00000 0.00000 2.31300 A1 2.10008 0.00000 0.00000 -0.00001 -0.00001 2.10008 A2 2.09076 0.00000 0.00000 -0.00001 -0.00001 2.09075 A3 1.60987 0.00000 0.00000 0.00005 0.00005 1.60991 A4 2.02495 0.00000 0.00000 0.00001 0.00001 2.02496 A5 1.70496 0.00000 0.00000 0.00000 0.00000 1.70496 A6 1.74354 0.00000 0.00000 -0.00002 -0.00002 1.74352 A7 2.10007 0.00000 0.00000 0.00001 0.00001 2.10008 A8 2.09075 0.00000 0.00000 0.00001 0.00001 2.09075 A9 1.60995 0.00000 0.00000 -0.00005 -0.00005 1.60990 A10 2.02496 0.00000 0.00000 -0.00001 -0.00001 2.02495 A11 1.70496 0.00000 0.00000 0.00000 0.00000 1.70496 A12 1.74349 0.00000 0.00000 0.00003 0.00003 1.74353 A13 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 A14 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A15 2.10064 0.00000 0.00000 0.00001 0.00001 2.10064 A16 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 A17 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A18 2.10065 0.00000 0.00000 -0.00001 -0.00001 2.10064 A19 1.92389 0.00000 0.00000 0.00000 0.00000 1.92388 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.98273 0.00000 0.00000 0.00001 0.00001 1.98273 A22 1.85286 0.00000 0.00000 0.00000 0.00000 1.85286 A23 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A24 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A25 1.28572 0.00000 0.00000 -0.00003 -0.00003 1.28570 A26 1.98274 0.00000 0.00000 -0.00001 -0.00001 1.98273 A27 1.87340 0.00000 0.00000 0.00000 0.00000 1.87339 A28 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A29 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A30 1.92037 0.00000 0.00000 0.00001 0.00001 1.92037 A31 1.85286 0.00000 0.00000 0.00000 0.00000 1.85286 A32 1.90454 0.00000 0.00000 0.00000 0.00000 1.90454 A33 2.37534 0.00000 0.00000 -0.00001 -0.00001 2.37533 A34 2.00327 0.00000 0.00000 0.00002 0.00002 2.00328 A35 1.74001 0.00000 0.00000 -0.00010 -0.00010 1.73991 A36 1.87422 0.00000 0.00000 0.00001 0.00001 1.87422 A37 1.56054 0.00000 0.00000 0.00006 0.00006 1.56060 A38 1.86813 0.00000 0.00000 0.00001 0.00001 1.86814 A39 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A40 2.19693 0.00000 0.00000 0.00001 0.00001 2.19694 A41 1.87423 0.00000 0.00000 -0.00001 -0.00001 1.87422 A42 1.73982 0.00000 0.00000 0.00012 0.00012 1.73993 A43 1.56064 0.00000 0.00000 -0.00006 -0.00006 1.56058 A44 1.86815 0.00000 0.00000 -0.00001 -0.00001 1.86814 A45 2.19694 0.00000 0.00000 0.00000 0.00000 2.19694 A46 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A47 1.90454 0.00000 0.00000 0.00000 0.00000 1.90454 A48 2.37532 0.00000 0.00000 0.00001 0.00001 2.37533 A49 2.00330 0.00000 0.00000 -0.00002 -0.00002 2.00328 A50 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A51 0.67786 0.00000 0.00000 -0.00012 -0.00012 0.67775 D1 -2.95196 0.00000 0.00000 -0.00001 -0.00001 -2.95198 D2 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D3 0.59096 0.00000 0.00000 0.00001 0.00001 0.59097 D4 -2.72412 0.00000 0.00000 0.00002 0.00002 -2.72410 D5 -1.20226 0.00000 0.00000 0.00001 0.00001 -1.20225 D6 1.76585 0.00000 0.00000 0.00002 0.00002 1.76586 D7 -0.56546 0.00000 0.00000 -0.00009 -0.00009 -0.56555 D8 1.54266 0.00000 0.00000 -0.00009 -0.00009 1.54257 D9 -2.72987 0.00000 0.00000 -0.00009 -0.00009 -2.72996 D10 2.96077 0.00000 0.00000 -0.00007 -0.00007 2.96070 D11 -1.21429 0.00000 0.00000 -0.00007 -0.00007 -1.21436 D12 0.79636 0.00000 0.00000 -0.00007 -0.00007 0.79629 D13 1.15143 0.00000 0.00000 -0.00005 -0.00005 1.15138 D14 -3.02363 0.00000 0.00000 -0.00006 -0.00006 -3.02368 D15 -1.01297 0.00000 0.00000 -0.00006 -0.00006 -1.01303 D16 1.03844 0.00000 0.00000 -0.00023 -0.00023 1.03821 D17 2.98274 0.00000 0.00000 -0.00020 -0.00020 2.98254 D18 -1.18960 0.00000 0.00000 -0.00020 -0.00020 -1.18980 D19 -3.13276 0.00000 0.00000 -0.00023 -0.00023 -3.13299 D20 -1.18846 0.00000 0.00000 -0.00019 -0.00019 -1.18865 D21 0.92239 0.00000 0.00000 -0.00020 -0.00020 0.92219 D22 -1.06936 0.00000 0.00000 -0.00023 -0.00023 -1.06959 D23 0.87494 0.00000 0.00000 -0.00019 -0.00019 0.87475 D24 2.98579 0.00000 0.00000 -0.00020 -0.00020 2.98559 D25 2.95199 0.00000 0.00000 -0.00001 -0.00001 2.95197 D26 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01614 D27 -0.59097 0.00000 0.00000 0.00000 0.00000 -0.59097 D28 2.72410 0.00000 0.00000 0.00001 0.00001 2.72411 D29 1.20224 0.00000 0.00000 0.00001 0.00001 1.20225 D30 -1.76588 0.00000 0.00000 0.00002 0.00002 -1.76586 D31 2.73003 0.00000 0.00000 -0.00008 -0.00008 2.72995 D32 -1.54250 0.00000 0.00000 -0.00008 -0.00008 -1.54258 D33 0.56562 0.00000 0.00000 -0.00008 -0.00008 0.56554 D34 -0.79624 0.00000 0.00000 -0.00007 -0.00007 -0.79630 D35 1.21442 0.00000 0.00000 -0.00007 -0.00007 1.21435 D36 -2.96065 0.00000 0.00000 -0.00007 -0.00007 -2.96072 D37 1.01307 0.00000 0.00000 -0.00005 -0.00005 1.01302 D38 3.02372 0.00000 0.00000 -0.00005 -0.00005 3.02367 D39 -1.15135 0.00000 0.00000 -0.00004 -0.00004 -1.15139 D40 -2.98238 0.00000 0.00000 -0.00020 -0.00020 -2.98259 D41 -1.03803 0.00000 0.00000 -0.00023 -0.00023 -1.03826 D42 1.18995 0.00000 0.00000 -0.00020 -0.00020 1.18975 D43 1.18880 0.00000 0.00000 -0.00020 -0.00020 1.18860 D44 3.13316 0.00000 0.00000 -0.00023 -0.00023 3.13293 D45 -0.92204 0.00000 0.00000 -0.00020 -0.00020 -0.92224 D46 -0.87459 0.00000 0.00000 -0.00020 -0.00020 -0.87479 D47 1.06977 0.00000 0.00000 -0.00023 -0.00023 1.06953 D48 -2.98544 0.00000 0.00000 -0.00020 -0.00020 -2.98564 D49 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D50 -2.96873 0.00000 0.00000 0.00003 0.00003 -2.96870 D51 2.96868 0.00000 0.00000 0.00003 0.00003 2.96871 D52 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D53 -0.46069 0.00000 0.00000 -0.00001 -0.00001 -0.46069 D54 -2.48425 0.00000 0.00000 -0.00001 -0.00001 -2.48426 D55 1.73934 0.00000 0.00000 0.00000 0.00000 1.73933 D56 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00001 D57 -2.09014 0.00000 0.00000 0.00012 0.00012 -2.09002 D58 2.16621 0.00000 0.00000 0.00012 0.00012 2.16633 D59 -2.16642 0.00000 0.00000 0.00012 0.00012 -2.16631 D60 2.02673 0.00000 0.00000 0.00012 0.00012 2.02685 D61 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00001 D62 2.08992 0.00000 0.00000 0.00012 0.00012 2.09004 D63 -0.00011 0.00000 0.00000 0.00013 0.00013 0.00001 D64 -2.02695 0.00000 0.00000 0.00012 0.00012 -2.02683 D65 -1.70804 0.00000 0.00000 -0.00024 -0.00024 -1.70827 D66 1.93682 0.00000 0.00000 -0.00006 -0.00006 1.93676 D67 -0.01231 0.00000 0.00000 -0.00003 -0.00003 -0.01234 D68 -2.68663 0.00000 0.00000 -0.00005 -0.00005 -2.68669 D69 -1.21425 0.00000 0.00000 -0.00005 -0.00005 -1.21431 D70 3.11980 0.00000 0.00000 -0.00002 -0.00002 3.11978 D71 0.44548 0.00000 0.00000 -0.00005 -0.00005 0.44543 D72 0.01998 0.00000 0.00000 0.00001 0.00001 0.01999 D73 -3.11437 0.00000 0.00000 0.00001 0.00001 -3.11436 D74 -0.00023 0.00000 0.00000 0.00026 0.00026 0.00003 D75 -1.85514 0.00000 0.00000 0.00014 0.00014 -1.85500 D76 1.78553 0.00000 0.00000 0.00018 0.00018 1.78571 D77 1.85488 0.00000 0.00000 0.00016 0.00016 1.85504 D78 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D79 -2.64254 0.00000 0.00000 0.00007 0.00007 -2.64247 D80 -1.78585 0.00000 0.00000 0.00018 0.00018 -1.78566 D81 2.64243 0.00000 0.00000 0.00006 0.00006 2.64249 D82 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D83 -1.21968 0.00000 0.00000 -0.00004 -0.00004 -1.21972 D84 2.48231 0.00000 0.00000 -0.00007 -0.00007 2.48224 D85 -1.93671 0.00000 0.00000 -0.00006 -0.00006 -1.93678 D86 1.21434 0.00000 0.00000 -0.00005 -0.00005 1.21429 D87 0.01236 0.00000 0.00000 -0.00003 -0.00003 0.01233 D88 -3.11977 0.00000 0.00000 -0.00001 -0.00001 -3.11978 D89 2.68673 0.00000 0.00000 -0.00006 -0.00006 2.68667 D90 -0.44540 0.00000 0.00000 -0.00005 -0.00005 -0.44545 D91 -0.02000 0.00000 0.00000 0.00001 0.00001 -0.01999 D92 3.11437 0.00000 0.00000 0.00000 0.00000 3.11437 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.669256D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3942 1.3434 1.5149 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1025 1.0879 1.0927 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4893 1.5121 1.5553 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1794 5.2207 1.5624 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3942 1.3434 1.515 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1025 1.0879 1.0927 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4893 1.5121 1.5553 -DE/DX = 0.0 ! ! R8 R(2,16) 2.1794 5.4021 1.5624 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3972 1.4672 1.3389 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1005 1.0877 1.0866 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1005 1.0877 1.0866 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1235 1.0964 1.0961 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1265 1.1037 1.094 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 1.5399 1.5553 -DE/DX = 0.0 ! ! R15 R(10,20) 3.6676 2.2927 3.7606 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1265 1.0964 1.0941 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1235 1.1037 1.0962 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4828 1.4915 1.5207 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4128 1.3939 1.393 -DE/DX = 0.0 ! ! R20 R(15,22) 1.224 1.1977 1.1976 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4123 1.3357 1.5397 -DE/DX = 0.0 ! ! R22 R(16,20) 1.094 1.0822 1.0944 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4828 1.4915 1.5207 -DE/DX = 0.0 ! ! R24 R(17,21) 1.094 1.0822 1.0944 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4128 1.3939 1.393 -DE/DX = 0.0 ! ! R26 R(18,23) 1.224 1.1978 1.1976 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.3259 120.7962 113.1328 -DE/DX = 0.0 ! ! A2 A(4,1,12) 119.7918 120.411 107.6686 -DE/DX = 0.0 ! ! A3 A(4,1,17) 92.2385 149.3514 106.4828 -DE/DX = 0.0 ! ! A4 A(5,1,12) 116.0209 118.6703 110.8808 -DE/DX = 0.0 ! ! A5 A(5,1,17) 97.6873 89.3597 109.6764 -DE/DX = 0.0 ! ! A6 A(12,1,17) 99.8975 30.7696 108.8217 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.3253 120.7962 113.1165 -DE/DX = 0.0 ! ! A8 A(3,2,9) 119.7909 120.411 107.6535 -DE/DX = 0.0 ! ! A9 A(3,2,16) 92.2434 131.4418 106.4869 -DE/DX = 0.0 ! ! A10 A(6,2,9) 116.0217 118.6703 110.8908 -DE/DX = 0.0 ! ! A11 A(6,2,16) 97.6868 107.1677 109.6861 -DE/DX = 0.0 ! ! A12 A(9,2,16) 99.8947 15.8565 108.8296 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1965 120.7208 114.4746 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.6875 120.7196 121.4254 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.3577 118.5486 124.0932 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1963 120.7208 114.4712 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.687 120.7196 121.4294 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.3582 118.5486 124.0928 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.2305 110.8744 109.8924 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.3376 108.429 108.703 -DE/DX = 0.0 ! ! A21 A(2,9,12) 113.6018 111.9238 109.5076 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.1611 105.9477 106.5533 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0293 109.9409 111.2872 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1716 109.5299 110.8292 -DE/DX = 0.0 ! ! A25 A(9,10,20) 73.6666 122.1292 67.1149 -DE/DX = 0.0 ! ! A26 A(1,12,9) 113.6024 111.9238 109.5094 -DE/DX = 0.0 ! ! A27 A(1,12,13) 107.3377 110.8744 108.7178 -DE/DX = 0.0 ! ! A28 A(1,12,14) 110.2303 108.429 109.8778 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.1715 109.9409 110.8343 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.0289 109.5299 111.2864 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.1612 105.9477 106.547 -DE/DX = 0.0 ! ! A32 A(16,15,19) 109.1221 107.5402 109.8097 -DE/DX = 0.0 ! ! A33 A(16,15,22) 136.0972 129.7575 128.8548 -DE/DX = 0.0 ! ! A34 A(19,15,22) 114.7789 122.7022 121.333 -DE/DX = 0.0 ! ! A35 A(2,16,15) 99.6952 142.2719 113.1889 -DE/DX = 0.0 ! ! A36 A(2,16,17) 107.3847 109.5529 109.7215 -DE/DX = 0.0 ! ! A37 A(2,16,20) 89.4125 20.3176 109.0177 -DE/DX = 0.0 ! ! A38 A(15,16,17) 107.0359 108.1405 104.4992 -DE/DX = 0.0 ! ! A39 A(15,16,20) 120.5663 122.0388 107.6839 -DE/DX = 0.0 ! ! A40 A(17,16,20) 125.8751 129.8208 112.7287 -DE/DX = 0.0 ! ! A41 A(1,17,16) 107.3853 86.7117 109.7173 -DE/DX = 0.0 ! ! A42 A(1,17,18) 99.6842 164.693 113.1772 -DE/DX = 0.0 ! ! A43 A(1,17,21) 89.4183 43.2488 109.0101 -DE/DX = 0.0 ! ! A44 A(16,17,18) 107.0369 108.1402 104.5026 -DE/DX = 0.0 ! ! A45 A(16,17,21) 125.8756 129.8208 112.7323 -DE/DX = 0.0 ! ! A46 A(18,17,21) 120.5663 122.039 107.7009 -DE/DX = 0.0 ! ! A47 A(17,18,19) 109.122 107.5405 109.807 -DE/DX = 0.0 ! ! A48 A(17,18,23) 136.0957 129.7561 128.8562 -DE/DX = 0.0 ! ! A49 A(19,18,23) 114.7804 122.7034 121.3342 -DE/DX = 0.0 ! ! A50 A(15,19,18) 107.6698 108.6386 111.3807 -DE/DX = 0.0 ! ! A51 A(10,20,16) 38.8387 162.4539 22.9237 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.135 -177.8472 -179.1241 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.9248 0.9276 1.7752 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 33.8595 -1.9253 57.9972 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -156.0806 176.8495 -121.1034 -DE/DX = 0.0 ! ! D5 D(17,1,4,3) -68.8843 13.5271 -58.5771 -DE/DX = 0.0 ! ! D6 D(17,1,4,8) 101.1755 -167.6981 122.3223 -DE/DX = 0.0 ! ! D7 D(4,1,12,9) -32.3987 30.0189 -54.9422 -DE/DX = 0.0 ! ! D8 D(4,1,12,13) 88.3879 153.1769 66.2861 -DE/DX = 0.0 ! ! D9 D(4,1,12,14) -156.4101 -90.9086 -177.4656 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) 169.6396 -153.9735 -179.1927 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -69.5738 -30.8155 -57.9645 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 45.6282 85.099 58.2839 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 65.9723 -134.5849 60.0927 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -173.2411 -11.4269 -178.679 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -58.0391 104.4876 -62.4307 -DE/DX = 0.0 ! ! D16 D(4,1,17,16) 59.498 -9.8272 55.6136 -DE/DX = 0.0 ! ! D17 D(4,1,17,18) 170.8983 -176.0903 171.8972 -DE/DX = 0.0 ! ! D18 D(4,1,17,21) -68.159 165.9337 -68.2797 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) -179.4937 179.9268 178.3594 -DE/DX = 0.0 ! ! D20 D(5,1,17,18) -68.0935 13.6637 -65.357 -DE/DX = 0.0 ! ! D21 D(5,1,17,21) 52.8493 -4.3122 54.466 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -61.27 16.862 -60.1878 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 50.1303 -149.401 56.0958 -DE/DX = 0.0 ! ! D24 D(12,1,17,21) 171.073 -167.377 175.9189 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 169.1363 -177.8472 179.1354 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) -0.9244 0.9276 -1.7713 -DE/DX = 0.0 ! ! D27 D(9,2,3,4) -33.86 -1.9253 -57.9949 -DE/DX = 0.0 ! ! D28 D(9,2,3,7) 156.0792 176.8495 121.0985 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 68.8834 12.2103 58.5833 -DE/DX = 0.0 ! ! D30 D(16,2,3,7) -101.1774 -169.0149 -122.3233 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) 156.4193 153.1769 177.5264 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) -88.3788 -90.9086 -66.2181 -DE/DX = 0.0 ! ! D33 D(3,2,9,12) 32.4075 30.0189 54.9937 -DE/DX = 0.0 ! ! D34 D(6,2,9,10) -45.621 -30.8155 -58.2473 -DE/DX = 0.0 ! ! D35 D(6,2,9,11) 69.5809 85.099 58.0082 -DE/DX = 0.0 ! ! D36 D(6,2,9,12) -169.6328 -153.9735 179.22 -DE/DX = 0.0 ! ! D37 D(16,2,9,10) 58.0445 15.2464 62.4906 -DE/DX = 0.0 ! ! D38 D(16,2,9,11) 173.2464 131.1609 178.7461 -DE/DX = 0.0 ! ! D39 D(16,2,9,12) -65.9673 -107.9116 -60.0421 -DE/DX = 0.0 ! ! D40 D(3,2,16,15) -170.878 168.2331 -171.8704 -DE/DX = 0.0 ! ! D41 D(3,2,16,17) -59.4746 -9.2025 -55.5812 -DE/DX = 0.0 ! ! D42 D(3,2,16,20) 68.1794 174.4543 68.3154 -DE/DX = 0.0 ! ! D43 D(6,2,16,15) 68.1135 -2.7337 65.3955 -DE/DX = 0.0 ! ! D44 D(6,2,16,17) 179.5169 179.8307 -178.3154 -DE/DX = 0.0 ! ! D45 D(6,2,16,20) -52.8291 3.4875 -54.4188 -DE/DX = 0.0 ! ! D46 D(9,2,16,15) -50.1104 -141.3372 -56.0805 -DE/DX = 0.0 ! ! D47 D(9,2,16,17) 61.293 41.2272 60.2087 -DE/DX = 0.0 ! ! D48 D(9,2,16,20) -171.0529 -135.116 -175.8948 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) -0.0019 -13.7754 -0.0099 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -170.0956 167.4236 179.0634 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 170.0929 167.4236 -179.0756 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) -0.0008 -11.3774 -0.0023 -DE/DX = 0.0 ! ! D53 D(2,9,10,20) -26.3954 -176.2573 -21.7054 -DE/DX = 0.0 ! ! D54 D(11,9,10,20) -142.3373 66.3006 -139.3059 -DE/DX = 0.0 ! ! D55 D(12,9,10,20) 99.6567 -51.9631 99.7683 -DE/DX = 0.0 ! ! D56 D(2,9,12,1) -0.0061 -42.129 -0.0378 -DE/DX = 0.0 ! ! D57 D(2,9,12,13) -119.7563 -165.8133 -119.9784 -DE/DX = 0.0 ! ! D58 D(2,9,12,14) 124.1145 78.1585 121.6424 -DE/DX = 0.0 ! ! D59 D(10,9,12,1) -124.1269 -165.8133 -121.7356 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.1229 70.5025 118.3238 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0064 -45.5258 -0.0554 -DE/DX = 0.0 ! ! D62 D(11,9,12,1) 119.7436 78.1585 119.8802 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0065 -45.5258 -0.0604 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.1358 -161.5541 -118.4396 -DE/DX = 0.0 ! ! D65 D(9,10,20,16) -97.8633 36.8626 -77.6235 -DE/DX = 0.0 ! ! D66 D(19,15,16,2) 110.9715 -177.4546 119.1733 -DE/DX = 0.0 ! ! D67 D(19,15,16,17) -0.7056 0.0025 -0.1646 -DE/DX = 0.0 ! ! D68 D(19,15,16,20) -153.9326 -179.9987 -120.252 -DE/DX = 0.0 ! ! D69 D(22,15,16,2) -69.5715 2.543 -60.2438 -DE/DX = 0.0 ! ! D70 D(22,15,16,17) 178.7514 -179.9999 -179.5818 -DE/DX = 0.0 ! ! D71 D(22,15,16,20) 25.5243 -0.0011 60.3308 -DE/DX = 0.0 ! ! D72 D(16,15,19,18) 1.1449 0.0005 0.2912 -DE/DX = 0.0 ! ! D73 D(22,15,19,18) -178.4404 -179.9973 179.7598 -DE/DX = 0.0 ! ! D74 D(2,16,17,1) -0.0133 2.1272 -0.0215 -DE/DX = 0.0 ! ! D75 D(2,16,17,18) -106.2917 178.3448 -121.6597 -DE/DX = 0.0 ! ! D76 D(2,16,17,21) 102.3033 -1.6537 121.6684 -DE/DX = 0.0 ! ! D77 D(15,16,17,1) 106.2768 -176.2218 121.6308 -DE/DX = 0.0 ! ! D78 D(15,16,17,18) -0.0015 -0.0042 -0.0075 -DE/DX = 0.0 ! ! D79 D(15,16,17,21) -151.4066 179.9973 -116.6793 -DE/DX = 0.0 ! ! D80 D(20,16,17,1) -102.3215 3.7795 -121.7216 -DE/DX = 0.0 ! ! D81 D(20,16,17,18) 151.4002 179.9971 116.6402 -DE/DX = 0.0 ! ! D82 D(20,16,17,21) -0.0049 -0.0014 -0.0317 -DE/DX = 0.0 ! ! D83 D(15,16,20,10) -69.8824 166.09 -77.1746 -DE/DX = 0.0 ! ! D84 D(17,16,20,10) 142.226 -13.9114 168.0876 -DE/DX = 0.0 ! ! D85 D(1,17,18,19) -110.9655 165.5583 -119.1514 -DE/DX = 0.0 ! ! D86 D(1,17,18,23) 69.5767 -14.4493 60.2592 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) 0.7082 0.0046 0.1774 -DE/DX = 0.0 ! ! D88 D(16,17,18,23) -178.7496 179.997 179.5881 -DE/DX = 0.0 ! ! D89 D(21,17,18,19) 153.9385 -179.9967 120.2791 -DE/DX = 0.0 ! ! D90 D(21,17,18,23) -25.5193 -0.0044 -60.3102 -DE/DX = 0.0 ! ! D91 D(17,18,19,15) -1.1459 -0.003 -0.2963 -DE/DX = 0.0 ! ! D92 D(23,18,19,15) 178.44 -179.996 -179.759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268489 -1.389066 0.072822 2 6 0 -1.269757 1.325592 0.073004 3 6 0 -2.185425 0.666486 -0.746019 4 6 0 -2.184787 -0.730708 -0.746098 5 1 0 -1.111890 -2.475645 -0.028284 6 1 0 -1.114173 2.412328 -0.027970 7 1 0 -2.774126 1.222426 -1.491246 8 1 0 -2.772988 -1.287110 -1.491375 9 6 0 -0.885301 0.729416 1.382449 10 1 0 0.119648 1.114699 1.704649 11 1 0 -1.623313 1.098918 2.149163 12 6 0 -0.884513 -0.792696 1.382322 13 1 0 -1.622054 -1.163087 2.149058 14 1 0 0.120874 -1.176983 1.704347 15 6 0 1.535709 1.109912 -0.273395 16 6 0 0.417031 0.675270 -1.144260 17 6 0 0.417537 -0.737007 -1.144554 18 6 0 1.536538 -1.171233 -0.273911 19 8 0 2.183814 -0.030547 0.251290 20 1 0 0.063216 1.316393 -1.956985 21 1 0 0.064116 -1.378053 -1.957509 22 8 0 2.015923 2.179707 0.077433 23 8 0 2.017506 -2.240852 0.076409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714658 0.000000 3 C 2.395112 1.394154 0.000000 4 C 1.394154 2.395115 1.397194 0.000000 5 H 1.102452 3.805861 3.397147 2.170523 0.000000 6 H 3.805859 1.102451 2.170516 3.397145 4.887973 7 H 3.396047 2.172705 1.100455 2.171934 4.310338 8 H 2.172700 3.396057 2.171941 1.100456 2.512469 9 C 2.519905 1.489255 2.494926 2.889868 3.509121 10 H 3.295242 2.153413 3.394116 3.836939 4.172566 11 H 3.259931 2.118212 2.980779 3.470636 4.216672 12 C 1.489257 2.519895 2.889882 2.494940 2.207674 13 H 2.118214 3.260006 3.470763 2.980864 2.593047 14 H 2.153412 3.295150 3.836884 3.394099 2.491634 15 C 3.772040 2.834987 3.777147 4.177729 4.463864 16 C 2.929803 2.179427 2.632764 2.984084 3.675767 17 C 2.179420 2.929799 2.983963 2.632660 2.570617 18 C 2.834758 3.772237 4.177691 3.776941 2.962430 19 O 3.714272 3.714572 4.535496 4.535380 4.113189 20 H 3.634977 2.428529 2.635375 3.272673 4.413651 21 H 2.428621 3.634817 3.272351 2.635173 2.511893 22 O 4.850105 3.394881 4.540840 5.176357 5.609517 23 O 3.394601 4.850323 5.176256 4.540520 3.139937 6 7 8 9 10 6 H 0.000000 7 H 2.512467 0.000000 8 H 4.310345 2.509536 0.000000 9 C 2.207681 3.474024 3.986052 0.000000 10 H 2.491610 4.312688 4.934633 1.123467 0.000000 11 H 2.593102 3.819974 4.502044 1.126518 1.798821 12 C 3.509109 3.986069 3.474035 1.522112 2.179538 13 H 4.216751 4.502194 3.820050 2.170729 2.901609 14 H 4.172459 4.934572 4.312680 2.179533 2.291681 15 C 2.962836 4.480011 5.078786 2.957683 2.432676 16 C 2.570615 3.256265 3.761336 2.843108 2.897899 17 C 3.675759 3.761155 3.256126 3.198989 3.411086 18 C 4.464153 5.078714 4.479695 3.495898 3.338826 19 O 4.113677 5.402549 5.402381 3.358055 2.772115 20 H 2.511657 2.876848 3.878025 3.520802 3.667618 21 H 4.413443 3.877565 2.876580 4.061791 4.430383 22 O 3.140497 5.130469 6.116670 3.496214 2.716235 23 O 5.609848 6.116500 5.129952 4.353680 4.184824 11 12 13 14 15 11 H 0.000000 12 C 2.170731 0.000000 13 H 2.262005 1.126517 0.000000 14 H 2.901685 1.123467 1.798822 0.000000 15 C 3.980997 3.495539 4.583261 3.338130 0.000000 16 C 3.897322 3.198837 4.287583 3.410734 1.482822 17 C 4.287687 2.843157 3.897353 2.897900 2.328161 18 C 4.583615 2.957682 3.980898 2.432620 2.281145 19 O 4.401344 3.357787 4.401000 2.771535 1.412792 20 H 4.444336 4.061701 5.084048 4.430078 2.246184 21 H 5.084049 3.520939 4.444466 3.667811 3.345414 22 O 4.324836 4.353211 5.357311 4.183948 1.223988 23 O 5.357793 3.496324 4.324795 2.716471 3.403250 16 17 18 19 20 16 C 0.000000 17 C 1.412276 0.000000 18 C 2.328170 1.482813 0.000000 19 O 2.359504 2.359491 1.412786 0.000000 20 H 1.093958 2.236523 3.345400 3.344795 0.000000 21 H 2.236528 1.093958 2.246176 3.344799 2.694447 22 O 2.512433 3.543347 3.403241 2.223429 2.949106 23 O 3.543349 2.512410 1.223985 2.223441 4.539596 21 22 23 21 H 0.000000 22 O 4.539625 0.000000 23 O 2.949064 4.420560 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 -1.378743 -1.357369 0.136709 2 6 0 -1.379121 1.357289 0.136215 3 6 0 -2.304184 0.698280 -0.672260 4 6 0 -2.304004 -0.698914 -0.671991 5 1 0 -1.223650 -2.444025 0.034120 6 1 0 -1.224331 2.443948 0.033218 7 1 0 -2.901071 1.254227 -1.410941 8 1 0 -2.900756 -1.255309 -1.410446 9 6 0 -0.980117 0.761315 1.441393 10 1 0 0.028528 1.146346 1.752140 11 1 0 -1.709314 1.131251 2.216288 12 6 0 -0.979828 -0.760798 1.441644 13 1 0 -1.708796 -1.130754 2.216744 14 1 0 0.029002 -1.145335 1.752407 15 6 0 1.422189 1.140597 -0.241748 16 6 0 0.293618 0.706105 -1.099830 17 6 0 0.293659 -0.706171 -1.099771 18 6 0 1.422266 -1.140548 -0.241692 19 8 0 2.075796 0.000055 0.275884 20 1 0 -0.069131 1.347142 -1.908675 21 1 0 -0.069119 -1.347305 -1.908525 22 8 0 1.906678 2.210321 0.103370 23 8 0 1.906804 -2.210239 0.103452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207705 0.8748934 0.6734296 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55883 -1.45186 -1.45174 -1.37546 -1.23251 Alpha occ. eigenvalues -- -1.18132 -1.17244 -0.97711 -0.88362 -0.85982 Alpha occ. eigenvalues -- -0.83569 -0.81368 -0.68425 -0.66214 -0.65224 Alpha occ. eigenvalues -- -0.64488 -0.63028 -0.59728 -0.58018 -0.56276 Alpha occ. eigenvalues -- -0.56129 -0.54918 -0.53883 -0.52153 -0.51394 Alpha occ. eigenvalues -- -0.47505 -0.46387 -0.46218 -0.44694 -0.44508 Alpha occ. eigenvalues -- -0.43611 -0.43595 -0.35968 -0.33359 Alpha virt. eigenvalues -- -0.04149 -0.01205 0.03485 0.04480 0.06095 Alpha virt. eigenvalues -- 0.06963 0.09354 0.10387 0.12535 0.12811 Alpha virt. eigenvalues -- 0.13002 0.13812 0.14066 0.14430 0.15135 Alpha virt. eigenvalues -- 0.15574 0.15686 0.16211 0.16573 0.16593 Alpha virt. eigenvalues -- 0.16889 0.17350 0.18547 0.18794 0.19237 Alpha virt. eigenvalues -- 0.20086 0.21648 0.22121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.078836 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.078816 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141907 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141879 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855522 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855523 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847361 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847361 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153897 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902645 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.887195 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153899 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.887190 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902649 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.652415 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.201983 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.201967 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.652417 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.304417 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.810583 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.810585 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.315475 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.315477 Mulliken charges: 1 1 C -0.078836 2 C -0.078816 3 C -0.141907 4 C -0.141879 5 H 0.144478 6 H 0.144477 7 H 0.152639 8 H 0.152639 9 C -0.153897 10 H 0.097355 11 H 0.112805 12 C -0.153899 13 H 0.112810 14 H 0.097351 15 C 0.347585 16 C -0.201983 17 C -0.201967 18 C 0.347583 19 O -0.304417 20 H 0.189417 21 H 0.189415 22 O -0.315475 23 O -0.315477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065641 2 C 0.065660 3 C 0.010733 4 C 0.010761 9 C 0.056263 12 C 0.056262 15 C 0.347585 16 C -0.012566 17 C -0.012552 18 C 0.347583 19 O -0.304417 22 O -0.315475 23 O -0.315477 APT charges: 1 1 C -0.210265 2 C -0.210159 3 C -0.204702 4 C -0.204580 5 H 0.139899 6 H 0.139900 7 H 0.198905 8 H 0.198902 9 C -0.089685 10 H 0.058409 11 H 0.089221 12 C -0.089698 13 H 0.089229 14 H 0.058400 15 C 1.660753 16 C -0.191983 17 C -0.191900 18 C 1.660745 19 O -1.137886 20 H 0.149051 21 H 0.149051 22 O -1.030835 23 O -1.030836 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070366 2 C -0.070260 3 C -0.005797 4 C -0.005678 9 C 0.057945 12 C 0.057932 15 C 1.660753 16 C -0.042932 17 C -0.042849 18 C 1.660745 19 O -1.137886 22 O -1.030835 23 O -1.030836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.8832 Y= -0.0003 Z= -2.3929 Tot= 7.2873 N-N= 4.701428497767D+02 E-N=-8.425668563159D+02 KE=-4.711760383284D+01 Exact polarizability: 160.950 0.001 176.377 9.563 -0.006 90.836 Approx polarizability: 90.342 0.000 116.965 8.245 -0.004 52.070 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -784.5787 -15.9405 -13.8377 -0.1732 -0.0139 -0.0081 Low frequencies --- 5.6021 58.9709 121.3758 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.6556338 37.4880258 17.0297502 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 -- -784.5787 58.9403 121.3605 Red. masses -- 6.9372 4.5038 7.0772 Frc consts -- 2.5160 0.0092 0.0614 IR Inten -- 273.0212 0.8809 0.0520 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.07 -0.15 0.10 0.04 0.12 -0.16 0.06 0.03 2 6 0.31 -0.07 -0.15 -0.10 0.04 -0.12 0.16 0.06 -0.03 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 5 1 0.05 0.02 -0.06 0.16 0.04 0.22 -0.30 0.03 0.06 6 1 0.05 -0.02 -0.06 -0.16 0.04 -0.22 0.30 0.03 -0.06 7 1 -0.19 0.06 0.18 -0.07 -0.20 -0.13 0.16 0.20 -0.04 8 1 -0.19 -0.06 0.18 0.07 -0.20 0.13 -0.16 0.20 0.04 9 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 -0.01 10 1 -0.02 -0.01 0.09 -0.16 0.33 -0.02 0.06 -0.03 0.06 11 1 -0.07 0.03 -0.09 -0.19 0.15 -0.12 0.03 0.10 -0.05 12 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.01 13 1 -0.07 -0.03 -0.09 0.19 0.15 0.12 -0.03 0.10 0.05 14 1 -0.02 0.01 0.09 0.16 0.33 0.02 -0.06 -0.03 -0.06 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.24 0.12 0.23 0.01 0.03 0.03 -0.02 -0.18 -0.06 17 6 -0.24 -0.12 0.23 -0.01 0.03 -0.03 0.02 -0.18 0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 -0.20 0.07 0.07 0.04 0.01 -0.26 -0.13 21 1 0.28 0.12 -0.20 -0.07 0.07 -0.04 -0.01 -0.26 0.13 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.32 0.00 0.12 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.32 0.00 -0.12 4 5 6 A A A Frequencies -- 135.8815 165.7756 207.3558 Red. masses -- 8.1859 14.5429 4.6936 Frc consts -- 0.0891 0.2355 0.1189 IR Inten -- 6.8682 0.6459 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.20 0.12 -0.16 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.20 0.12 0.16 3 6 0.09 0.00 0.06 0.05 0.00 0.03 -0.09 0.10 0.07 4 6 0.09 0.00 0.06 0.05 0.00 0.03 0.09 0.10 -0.07 5 1 0.17 0.00 -0.04 0.08 0.00 -0.01 0.17 0.11 -0.16 6 1 0.17 0.00 -0.04 0.07 0.00 -0.01 -0.17 0.11 0.16 7 1 0.03 0.00 0.11 0.03 0.00 0.04 -0.14 0.10 0.11 8 1 0.03 0.00 0.11 0.03 0.00 0.04 0.14 0.10 -0.11 9 6 0.24 0.00 -0.04 0.09 0.00 -0.01 -0.13 0.05 0.09 10 1 0.24 0.01 -0.06 0.09 0.00 0.00 -0.20 0.19 0.14 11 1 0.27 -0.01 -0.01 0.09 0.00 0.00 -0.22 -0.17 0.12 12 6 0.24 0.00 -0.04 0.09 0.00 -0.01 0.13 0.05 -0.09 13 1 0.27 0.01 -0.01 0.09 0.00 0.00 0.22 -0.17 -0.12 14 1 0.24 -0.01 -0.06 0.09 0.00 0.01 0.20 0.19 -0.14 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.04 16 6 0.02 0.00 -0.20 0.00 0.00 -0.08 -0.01 -0.10 -0.01 17 6 0.02 0.00 -0.20 0.00 0.00 -0.08 0.01 -0.10 0.01 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.04 19 8 -0.15 0.00 0.01 -0.52 0.00 0.59 0.00 -0.04 0.00 20 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.10 0.07 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.10 -0.07 22 8 -0.29 0.01 0.19 0.15 -0.01 -0.29 -0.05 -0.05 -0.08 23 8 -0.29 -0.01 0.19 0.15 0.01 -0.29 0.05 -0.05 0.08 7 8 9 A A A Frequencies -- 230.0504 248.2768 354.9142 Red. masses -- 3.8241 1.8665 3.0229 Frc consts -- 0.1192 0.0678 0.2244 IR Inten -- 4.8621 0.9184 5.3847 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.09 0.08 0.02 -0.03 0.09 0.03 -0.04 2 6 0.07 0.00 0.09 -0.08 0.02 0.03 0.09 -0.03 -0.04 3 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 4 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 5 1 0.09 0.00 0.13 0.14 0.03 -0.01 0.23 0.06 -0.12 6 1 0.09 0.00 0.13 -0.14 0.03 0.01 0.23 -0.06 -0.12 7 1 0.38 0.00 -0.21 -0.15 -0.03 0.11 -0.21 0.01 0.24 8 1 0.38 0.00 -0.21 0.15 -0.03 -0.11 -0.21 -0.01 0.24 9 6 -0.13 0.00 0.16 0.14 0.03 -0.04 -0.14 0.00 0.05 10 1 -0.16 -0.01 0.27 0.27 -0.12 -0.29 -0.20 0.00 0.24 11 1 -0.23 0.01 0.05 0.41 0.21 0.14 -0.32 0.01 -0.12 12 6 -0.13 0.00 0.16 -0.14 0.03 0.04 -0.14 0.00 0.05 13 1 -0.23 -0.01 0.05 -0.41 0.21 -0.14 -0.32 -0.01 -0.12 14 1 -0.16 0.01 0.27 -0.27 -0.12 0.29 -0.20 0.00 0.24 15 6 -0.04 0.00 -0.05 0.00 -0.01 -0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.03 0.01 -0.01 -0.01 0.09 0.00 -0.14 17 6 -0.04 0.00 -0.03 -0.01 -0.01 0.01 0.09 0.00 -0.14 18 6 -0.04 0.00 -0.05 0.00 -0.01 0.01 0.04 0.00 -0.06 19 8 -0.03 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 20 1 -0.04 0.00 -0.03 -0.04 -0.01 0.01 0.08 0.01 -0.12 21 1 -0.04 0.00 -0.03 0.04 -0.01 -0.01 0.08 -0.01 -0.12 22 8 -0.06 0.02 -0.06 -0.02 -0.01 0.03 0.03 -0.03 0.04 23 8 -0.06 -0.02 -0.06 0.02 -0.01 -0.03 0.03 0.03 0.04 10 11 12 A A A Frequencies -- 389.3681 442.6191 497.3346 Red. masses -- 10.9010 6.9599 2.1256 Frc consts -- 0.9737 0.8034 0.3098 IR Inten -- 37.3717 0.2486 0.1788 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.05 -0.09 -0.01 0.04 -0.08 -0.02 0.07 2 6 0.05 -0.01 -0.05 0.09 -0.01 -0.04 0.08 -0.02 -0.07 3 6 -0.06 0.00 0.06 -0.05 0.00 0.07 -0.13 0.02 0.12 4 6 -0.06 0.00 0.06 0.05 0.00 -0.07 0.13 0.02 -0.12 5 1 0.12 0.03 -0.10 -0.01 0.01 0.05 -0.10 -0.03 0.08 6 1 0.12 -0.03 -0.10 0.01 0.01 -0.05 0.10 -0.03 -0.08 7 1 -0.15 0.00 0.14 -0.17 0.04 0.20 -0.42 0.06 0.40 8 1 -0.15 0.00 0.14 0.17 0.04 -0.20 0.42 0.06 -0.40 9 6 -0.03 0.00 -0.02 0.04 0.07 0.01 -0.02 0.00 -0.03 10 1 -0.07 0.01 0.06 0.04 0.04 0.05 -0.08 0.04 0.11 11 1 -0.11 -0.01 -0.09 0.03 0.13 -0.03 -0.17 -0.01 -0.16 12 6 -0.03 0.00 -0.02 -0.04 0.07 -0.01 0.02 0.00 0.03 13 1 -0.11 0.01 -0.09 -0.03 0.13 0.03 0.17 -0.01 0.16 14 1 -0.07 -0.01 0.06 -0.04 0.04 -0.05 0.08 0.04 -0.11 15 6 0.13 -0.02 0.11 -0.14 -0.07 0.25 0.01 0.02 -0.04 16 6 0.16 -0.02 0.10 -0.21 0.01 0.28 0.01 -0.01 -0.04 17 6 0.16 0.02 0.10 0.22 0.01 -0.28 -0.01 -0.01 0.04 18 6 0.13 0.02 0.11 0.14 -0.07 -0.25 -0.01 0.02 0.04 19 8 0.23 0.00 0.17 0.00 -0.06 0.00 0.00 0.02 0.00 20 1 0.19 0.02 0.12 -0.11 0.15 0.33 0.03 -0.07 -0.10 21 1 0.19 -0.02 0.12 0.11 0.15 -0.33 -0.03 -0.07 0.10 22 8 -0.30 0.28 -0.24 -0.02 0.00 -0.15 0.02 -0.01 0.03 23 8 -0.30 -0.28 -0.24 0.02 0.00 0.15 -0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 556.6286 580.3211 599.6317 Red. masses -- 6.2850 5.5982 5.5214 Frc consts -- 1.1473 1.1108 1.1697 IR Inten -- 46.9794 1.9326 1.4230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 0.10 0.07 0.12 -0.04 0.31 0.04 2 6 0.01 -0.01 0.04 -0.10 0.07 -0.12 -0.04 -0.31 0.04 3 6 0.05 -0.03 0.01 -0.12 0.18 -0.17 -0.14 -0.02 -0.16 4 6 -0.05 -0.03 -0.01 0.12 0.18 0.17 -0.14 0.02 -0.16 5 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.02 0.30 0.06 6 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.02 -0.30 0.06 7 1 0.14 0.00 -0.06 -0.18 0.03 -0.22 0.03 0.19 -0.13 8 1 -0.14 0.00 0.06 0.18 0.03 0.22 0.03 -0.19 -0.13 9 6 0.02 0.06 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 10 1 0.03 0.03 0.05 -0.02 -0.18 -0.32 0.12 0.02 -0.08 11 1 0.05 0.05 0.08 0.00 -0.14 -0.20 0.22 0.13 0.24 12 6 -0.02 0.06 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 13 1 -0.05 0.05 -0.08 0.00 -0.14 0.20 0.22 -0.13 0.24 14 1 -0.03 0.03 -0.05 0.02 -0.18 0.32 0.12 -0.02 -0.08 15 6 -0.23 0.14 -0.07 -0.08 0.01 0.03 0.09 0.00 -0.09 16 6 -0.19 -0.14 -0.02 -0.06 -0.01 0.02 0.04 0.01 -0.04 17 6 0.19 -0.14 0.02 0.06 -0.01 -0.02 0.04 -0.01 -0.04 18 6 0.23 0.14 0.07 0.08 0.01 -0.03 0.09 0.00 -0.09 19 8 0.00 0.19 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 20 1 -0.34 -0.34 -0.12 -0.05 -0.04 -0.01 0.03 0.00 -0.04 21 1 0.34 -0.34 0.12 0.05 -0.04 0.01 0.03 0.00 -0.04 22 8 0.18 -0.10 0.11 0.03 -0.03 0.00 -0.02 0.01 0.02 23 8 -0.18 -0.10 -0.11 -0.03 -0.03 0.00 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 671.3240 699.6550 733.6388 Red. masses -- 6.8254 12.2161 6.1548 Frc consts -- 1.8124 3.5233 1.9518 IR Inten -- 11.7181 2.2220 12.9967 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.02 -0.01 0.01 0.00 0.04 0.00 -0.02 2 6 0.02 -0.13 -0.02 -0.01 -0.01 0.00 -0.04 0.00 0.02 3 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 4 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 5 1 0.24 0.17 -0.13 -0.01 0.01 0.00 -0.13 -0.04 0.10 6 1 0.24 -0.17 -0.13 -0.01 -0.01 0.00 0.13 -0.04 -0.10 7 1 0.07 0.06 -0.08 -0.02 0.01 0.01 -0.03 0.00 0.03 8 1 0.07 -0.06 -0.08 -0.02 -0.01 0.01 0.03 0.00 -0.03 9 6 0.05 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 10 1 -0.02 0.09 0.15 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 12 6 0.05 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 13 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 14 1 -0.02 -0.09 0.15 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 -0.27 -0.03 0.33 -0.06 0.39 0.05 -0.10 0.06 0.30 16 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.08 17 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.08 18 6 -0.27 0.03 0.33 -0.06 -0.39 0.05 0.10 0.06 -0.30 19 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 20 1 0.27 0.08 -0.11 -0.01 -0.25 -0.13 0.41 -0.21 -0.15 21 1 0.27 -0.08 -0.11 -0.01 0.25 -0.13 -0.41 -0.21 0.15 22 8 0.05 -0.05 -0.08 0.13 0.37 0.07 0.09 0.11 -0.02 23 8 0.05 0.05 -0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 19 20 21 A A A Frequencies -- 768.7092 793.8101 815.5013 Red. masses -- 5.8077 1.1447 1.2187 Frc consts -- 2.0220 0.4250 0.4775 IR Inten -- 19.2071 132.1848 1.4705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 3 6 0.04 -0.03 0.03 -0.04 0.01 0.05 0.01 -0.01 0.01 4 6 -0.04 -0.03 -0.03 -0.04 -0.01 0.05 0.01 0.01 0.01 5 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.02 -0.03 -0.01 6 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.02 0.03 -0.01 7 1 -0.01 -0.01 0.08 0.33 -0.06 -0.31 -0.06 -0.02 0.05 8 1 0.01 -0.01 -0.08 0.33 0.06 -0.31 -0.06 0.02 0.05 9 6 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.08 0.00 0.02 10 1 -0.01 -0.02 0.10 0.03 -0.05 -0.09 0.15 -0.27 -0.31 11 1 -0.05 -0.01 -0.06 0.07 0.04 0.03 0.31 0.26 0.24 12 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.08 0.00 0.02 13 1 0.05 -0.01 0.06 0.07 -0.04 0.03 0.31 -0.26 0.24 14 1 0.01 -0.02 -0.10 0.03 0.05 -0.09 0.15 0.27 -0.31 15 6 -0.24 -0.05 0.07 0.01 0.00 -0.01 -0.01 0.00 0.02 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 18 6 0.24 -0.05 -0.07 0.01 0.00 -0.01 -0.01 0.00 0.02 19 8 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.23 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 21 1 -0.23 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 22 8 -0.04 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.04 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 872.3307 889.5195 958.7621 Red. masses -- 1.4878 1.1501 1.3850 Frc consts -- 0.6671 0.5362 0.7501 IR Inten -- 2.3451 20.1900 0.8586 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.01 -0.02 -0.02 0.01 0.01 0.04 -0.01 2 6 -0.03 -0.08 0.01 -0.02 0.02 0.01 -0.01 0.04 0.01 3 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.02 -0.03 0.06 4 6 0.08 0.04 0.02 -0.05 0.01 0.04 -0.02 -0.03 -0.06 5 1 -0.52 -0.18 0.28 -0.22 -0.06 0.07 -0.16 0.00 0.13 6 1 0.52 -0.18 -0.28 -0.22 0.06 0.07 0.16 0.00 -0.13 7 1 0.05 0.01 -0.14 0.28 -0.06 -0.27 0.15 -0.02 -0.05 8 1 -0.05 0.01 0.14 0.28 0.06 -0.27 -0.15 -0.02 0.05 9 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.06 10 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.01 0.06 11 1 0.13 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.01 -0.18 12 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.06 13 1 -0.13 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.01 0.18 14 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.01 -0.06 15 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.03 0.01 0.00 16 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.07 -0.01 -0.02 17 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.07 -0.01 0.02 18 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.03 0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.04 0.08 0.03 0.39 -0.11 -0.30 -0.45 0.18 0.37 21 1 0.04 0.08 -0.03 0.39 0.11 -0.30 0.45 0.18 -0.37 22 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 975.1647 985.4142 993.4321 Red. masses -- 1.3201 1.5605 2.1176 Frc consts -- 0.7396 0.8928 1.2313 IR Inten -- 0.1455 4.6292 0.9567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.03 -0.01 0.02 0.01 0.02 0.15 -0.01 2 6 -0.07 0.04 0.03 0.01 0.02 -0.01 -0.02 0.15 0.01 3 6 0.02 0.01 -0.05 -0.09 0.00 0.12 0.09 -0.08 0.06 4 6 0.02 -0.01 -0.05 0.09 0.00 -0.12 -0.09 -0.08 -0.06 5 1 0.38 0.06 -0.28 0.06 0.03 0.01 -0.37 0.05 0.31 6 1 0.38 -0.06 -0.28 -0.06 0.03 -0.01 0.37 0.05 -0.31 7 1 -0.21 0.01 0.14 0.47 -0.07 -0.40 -0.08 -0.10 0.18 8 1 -0.21 -0.01 0.14 -0.47 -0.07 0.40 0.08 -0.10 -0.18 9 6 0.03 0.03 0.03 0.01 -0.01 -0.02 -0.06 -0.05 -0.04 10 1 -0.04 0.17 0.05 -0.01 -0.02 0.03 0.02 -0.10 -0.20 11 1 -0.03 -0.15 0.06 -0.05 -0.02 -0.07 0.08 -0.14 0.13 12 6 0.03 -0.03 0.03 -0.01 -0.01 0.02 0.06 -0.05 0.04 13 1 -0.03 0.15 0.06 0.05 -0.02 0.07 -0.08 -0.14 -0.13 14 1 -0.04 -0.17 0.05 0.01 -0.02 -0.03 -0.02 -0.10 0.20 15 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 -0.03 0.00 0.01 -0.04 0.01 0.03 17 6 -0.01 0.00 0.03 0.03 0.00 -0.01 0.04 0.01 -0.03 18 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.24 -0.16 -0.21 0.19 -0.11 -0.18 0.21 -0.07 -0.15 21 1 0.24 0.16 -0.21 -0.19 -0.11 0.18 -0.21 -0.07 0.15 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 28 29 30 A A A Frequencies -- 1055.7019 1062.4869 1071.9369 Red. masses -- 1.6477 2.0749 2.3582 Frc consts -- 1.0820 1.3801 1.5965 IR Inten -- 2.1718 5.2755 80.8502 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.03 0.01 -0.07 -0.07 0.00 -0.02 0.00 2 6 -0.07 0.03 0.03 0.01 0.07 -0.07 0.00 -0.02 0.00 3 6 -0.01 0.00 -0.06 -0.01 -0.02 -0.02 0.00 0.00 0.02 4 6 0.01 0.00 0.06 -0.01 0.02 -0.02 0.00 0.00 -0.02 5 1 -0.18 -0.03 0.17 -0.31 -0.08 -0.41 0.05 -0.01 -0.05 6 1 0.18 -0.03 -0.17 -0.31 0.08 -0.41 -0.05 -0.01 0.05 7 1 -0.14 -0.14 -0.05 -0.06 -0.16 -0.09 0.07 0.07 0.02 8 1 0.14 -0.14 0.05 -0.06 0.16 -0.09 -0.07 0.07 -0.02 9 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.02 0.00 -0.02 10 1 0.01 -0.10 0.45 0.01 0.18 0.08 -0.01 0.05 -0.09 11 1 -0.20 -0.04 -0.25 0.04 0.18 0.08 0.01 0.04 -0.01 12 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.02 0.00 0.02 13 1 0.20 -0.04 0.25 0.04 -0.18 0.08 -0.01 0.04 0.01 14 1 -0.01 -0.10 -0.45 0.01 -0.18 0.08 0.01 0.05 0.09 15 6 0.00 0.00 -0.02 0.00 0.00 0.01 -0.03 -0.04 -0.05 16 6 -0.01 0.00 0.03 -0.01 0.01 -0.03 0.07 -0.03 0.08 17 6 0.01 0.00 -0.03 -0.01 -0.01 -0.03 -0.07 -0.03 -0.08 18 6 0.00 0.00 0.02 0.00 0.00 0.01 0.03 -0.04 0.05 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.22 0.00 20 1 0.20 -0.01 -0.07 -0.10 0.18 0.15 0.48 0.38 0.22 21 1 -0.20 -0.01 0.07 -0.10 -0.18 0.15 -0.48 0.38 -0.22 22 8 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.08 0.00 23 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.08 0.00 31 32 33 A A A Frequencies -- 1093.1957 1098.3441 1100.8634 Red. masses -- 1.1703 1.6926 5.4912 Frc consts -- 0.8241 1.2030 3.9209 IR Inten -- 12.4403 32.9655 9.1972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.06 0.08 0.08 0.01 0.02 -0.02 2 6 -0.01 0.01 0.02 0.06 0.08 -0.08 0.01 -0.02 -0.02 3 6 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.01 0.02 4 6 0.00 0.00 0.00 0.05 0.00 0.02 0.00 0.01 0.02 5 1 0.12 0.01 0.04 0.14 0.11 0.03 -0.15 0.00 -0.08 6 1 0.12 -0.01 0.04 -0.14 0.11 -0.03 -0.15 0.00 -0.08 7 1 -0.01 0.01 0.01 -0.15 -0.36 -0.20 0.03 -0.02 -0.02 8 1 -0.01 -0.01 0.01 0.15 -0.36 0.20 0.03 0.02 -0.02 9 6 0.00 -0.02 -0.01 -0.01 -0.01 0.10 0.00 0.02 0.00 10 1 -0.01 0.03 -0.03 0.07 -0.26 0.14 0.01 0.00 0.00 11 1 0.00 -0.10 0.04 0.11 -0.18 0.26 0.00 0.09 -0.04 12 6 0.00 0.02 -0.01 0.01 -0.01 -0.10 0.00 -0.02 0.00 13 1 0.00 0.10 0.04 -0.11 -0.18 -0.26 0.00 -0.09 -0.04 14 1 -0.01 -0.03 -0.03 -0.07 -0.26 -0.14 0.01 0.01 0.00 15 6 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.08 -0.04 16 6 -0.05 0.03 -0.03 0.03 -0.01 -0.01 0.24 -0.01 0.20 17 6 -0.05 -0.03 -0.03 -0.03 -0.01 0.01 0.24 0.01 0.20 18 6 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 0.08 -0.04 19 8 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.24 0.00 -0.18 20 1 0.32 0.56 0.22 -0.11 0.08 0.13 0.36 0.21 0.33 21 1 0.32 -0.56 0.22 0.11 0.08 -0.13 0.36 -0.21 0.33 22 8 0.01 0.03 0.01 0.00 -0.01 0.00 -0.07 -0.13 -0.05 23 8 0.01 -0.03 0.01 0.00 -0.01 0.00 -0.07 0.13 -0.05 34 35 36 A A A Frequencies -- 1159.4134 1165.6475 1174.0029 Red. masses -- 1.1565 1.1937 3.5997 Frc consts -- 0.9160 0.9556 2.9232 IR Inten -- 3.6780 35.6200 476.6474 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.03 2 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.03 3 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.13 0.02 -0.07 -0.06 0.00 -0.12 -0.15 -0.01 -0.12 6 1 -0.13 -0.02 -0.07 0.06 0.00 0.12 0.15 -0.01 0.12 7 1 0.03 -0.01 0.04 -0.01 -0.04 -0.01 -0.03 -0.04 -0.01 8 1 0.03 0.01 0.04 0.01 -0.04 0.01 0.03 -0.04 0.01 9 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.00 -0.01 10 1 -0.09 0.35 -0.29 0.07 -0.42 0.07 0.01 -0.09 0.03 11 1 0.09 -0.39 0.29 -0.01 0.51 -0.17 -0.03 0.20 -0.11 12 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.00 0.01 13 1 0.09 0.39 0.29 0.01 0.51 0.17 0.03 0.20 0.11 14 1 -0.09 -0.35 -0.29 -0.07 -0.42 -0.07 -0.01 -0.09 -0.03 15 6 -0.01 0.00 0.01 -0.02 0.02 -0.02 0.13 -0.17 0.12 16 6 0.02 0.01 0.00 0.00 -0.01 0.01 -0.04 0.05 -0.06 17 6 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.04 0.05 0.06 18 6 -0.01 0.00 0.01 0.02 0.02 0.02 -0.13 -0.17 -0.12 19 8 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 20 1 -0.08 -0.03 0.01 0.06 0.03 0.01 -0.36 -0.34 -0.21 21 1 -0.08 0.03 0.01 -0.06 0.03 -0.01 0.36 -0.34 0.21 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 1178.7979 1199.7145 1199.9196 Red. masses -- 1.1867 1.0482 1.5541 Frc consts -- 0.9716 0.8889 1.3184 IR Inten -- 1.6596 6.3366 3.1460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.04 -0.02 0.01 -0.01 0.03 -0.09 -0.03 2 6 -0.02 -0.04 0.04 0.02 0.01 0.01 0.03 0.09 -0.03 3 6 0.03 -0.02 0.02 0.00 -0.02 0.01 -0.08 0.06 -0.05 4 6 0.03 0.02 0.02 0.00 -0.02 -0.01 -0.08 -0.06 -0.05 5 1 -0.19 0.05 -0.37 -0.31 0.01 -0.49 0.13 -0.11 0.25 6 1 -0.19 -0.05 -0.37 0.31 0.01 0.49 0.12 0.11 0.24 7 1 0.21 0.43 0.22 -0.12 -0.29 -0.10 0.20 0.54 0.09 8 1 0.21 -0.43 0.22 0.12 -0.30 0.10 0.20 -0.53 0.09 9 6 -0.01 0.02 -0.04 0.01 0.01 -0.01 0.00 0.04 0.03 10 1 0.02 -0.08 -0.01 -0.04 0.21 -0.07 -0.01 0.06 0.04 11 1 -0.05 0.09 -0.11 0.00 0.01 -0.01 0.07 -0.11 0.16 12 6 -0.01 -0.02 -0.04 -0.01 0.01 0.01 0.00 -0.04 0.03 13 1 -0.05 -0.09 -0.11 0.00 0.01 0.02 0.07 0.11 0.16 14 1 0.02 0.08 -0.01 0.04 0.21 0.07 -0.01 -0.07 0.04 15 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 17 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 18 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 20 1 0.07 0.02 -0.02 0.04 0.03 0.01 -0.08 -0.01 0.03 21 1 0.07 -0.02 -0.02 -0.04 0.03 -0.01 -0.08 0.01 0.03 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1239.0068 1294.5646 1334.7172 Red. masses -- 1.1094 2.5044 1.3193 Frc consts -- 1.0034 2.4729 1.3847 IR Inten -- 10.0376 3.5650 0.0074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 3 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.03 -0.06 -0.02 4 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.03 -0.06 0.02 5 1 0.12 0.01 0.22 -0.03 0.00 0.01 -0.20 0.02 -0.31 6 1 0.12 -0.01 0.22 0.03 0.00 -0.01 0.20 0.02 0.31 7 1 0.03 0.04 0.04 0.03 0.06 0.02 0.18 0.39 0.14 8 1 0.03 -0.04 0.04 -0.03 0.06 -0.02 -0.18 0.39 -0.14 9 6 0.00 0.05 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 10 1 -0.05 0.40 -0.29 0.01 -0.04 0.02 0.05 -0.22 0.16 11 1 -0.07 0.36 -0.22 -0.02 -0.02 -0.01 0.02 -0.22 0.13 12 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 13 1 -0.07 -0.36 -0.22 0.02 -0.02 0.01 -0.02 -0.22 -0.13 14 1 -0.05 -0.40 -0.29 -0.01 -0.04 -0.02 -0.05 -0.22 -0.16 15 6 0.00 0.00 0.00 0.06 -0.03 0.04 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.16 -0.09 -0.16 0.01 0.00 0.01 17 6 -0.01 0.01 0.00 0.16 -0.09 0.16 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.06 -0.03 -0.04 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.00 -0.02 0.21 0.58 0.22 -0.02 -0.02 0.00 21 1 0.05 0.00 -0.02 -0.21 0.58 -0.22 0.02 -0.02 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1377.3243 1398.2116 1408.9367 Red. masses -- 8.4001 1.1131 1.8169 Frc consts -- 9.3887 1.2821 2.1250 IR Inten -- 422.4492 9.9931 6.5840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.06 0.02 2 6 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.01 -0.06 0.02 3 6 0.01 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 0.01 4 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 0.01 5 1 -0.02 0.01 0.01 0.00 -0.02 -0.02 0.08 0.05 0.19 6 1 -0.02 -0.01 0.01 0.00 -0.02 0.02 0.08 -0.05 0.19 7 1 0.00 0.01 0.02 -0.03 -0.05 -0.02 -0.01 -0.06 0.01 8 1 0.00 -0.01 0.02 0.03 -0.05 0.02 -0.01 0.06 0.01 9 6 0.00 0.00 0.00 0.01 0.05 0.03 -0.03 0.14 -0.11 10 1 -0.03 0.00 0.09 0.23 -0.24 -0.39 -0.15 0.03 0.46 11 1 0.06 0.01 0.05 -0.35 -0.25 -0.19 0.32 0.09 0.26 12 6 0.00 0.00 0.00 -0.01 0.05 -0.03 -0.03 -0.14 -0.11 13 1 0.06 -0.01 0.05 0.36 -0.25 0.19 0.32 -0.09 0.26 14 1 -0.03 0.00 0.09 -0.23 -0.24 0.39 -0.15 -0.03 0.46 15 6 0.33 -0.23 0.26 0.00 0.00 0.00 0.00 0.01 -0.01 16 6 -0.13 -0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.13 0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.23 0.26 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 -0.26 0.00 -0.21 0.00 0.00 0.00 0.01 0.00 0.01 20 1 -0.22 -0.27 -0.21 0.00 -0.01 0.00 0.02 0.00 0.00 21 1 -0.22 0.27 -0.21 0.00 -0.01 0.00 0.02 0.00 0.00 22 8 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1410.3760 1442.2862 1459.1168 Red. masses -- 1.5803 2.3145 6.0533 Frc consts -- 1.8521 2.8367 7.5931 IR Inten -- 2.2312 6.3573 261.4803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.02 0.08 0.08 0.01 -0.06 0.18 2 6 0.00 -0.03 0.02 -0.02 0.08 -0.08 0.01 0.06 0.18 3 6 0.00 -0.01 0.00 -0.03 -0.05 -0.03 -0.06 -0.16 -0.06 4 6 0.00 0.01 0.00 0.03 -0.05 0.03 -0.06 0.16 -0.06 5 1 0.06 0.02 0.16 -0.05 0.07 -0.02 0.14 -0.01 -0.09 6 1 0.06 -0.02 0.16 0.05 0.07 0.02 0.14 0.01 -0.09 7 1 -0.02 -0.04 -0.01 0.11 0.24 0.07 0.01 -0.06 -0.06 8 1 -0.02 0.04 -0.01 -0.11 0.24 -0.07 0.01 0.06 -0.06 9 6 0.00 0.16 0.00 0.05 -0.11 0.17 0.00 0.00 -0.06 10 1 0.24 -0.34 -0.26 0.01 0.34 -0.30 -0.02 0.10 -0.08 11 1 -0.30 -0.32 -0.10 -0.13 0.29 -0.23 -0.04 0.18 -0.16 12 6 0.00 -0.16 0.00 -0.05 -0.11 -0.17 0.00 0.00 -0.06 13 1 -0.30 0.32 -0.10 0.13 0.29 0.23 -0.04 -0.18 -0.16 14 1 0.24 0.34 -0.26 -0.01 0.34 0.30 -0.02 -0.10 -0.08 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.38 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.38 -0.04 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.01 -0.01 -0.01 -0.02 0.00 0.01 -0.39 0.05 -0.08 21 1 -0.01 0.01 -0.01 0.02 0.00 -0.01 -0.39 -0.05 -0.08 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1542.6370 1661.4124 1689.7423 Red. masses -- 4.5738 9.6105 8.4601 Frc consts -- 6.4129 15.6298 14.2321 IR Inten -- 4.5152 35.4028 43.5730 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.23 -0.11 0.12 -0.17 0.25 -0.13 0.31 2 6 0.17 0.01 0.23 -0.11 -0.12 -0.17 -0.25 -0.13 -0.31 3 6 -0.09 0.23 -0.08 0.14 0.43 0.12 0.25 0.19 0.23 4 6 -0.09 -0.23 -0.08 0.14 -0.43 0.12 -0.25 0.19 -0.23 5 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 6 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 7 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.01 -0.30 0.04 8 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.01 -0.30 -0.04 9 6 -0.03 0.03 -0.08 0.00 0.01 0.03 0.03 -0.02 0.08 10 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.04 0.15 11 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 12 6 -0.03 -0.03 -0.08 0.00 -0.01 0.03 -0.03 -0.02 -0.08 13 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 14 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.04 -0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 -0.02 0.00 0.01 17 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 0.02 0.00 -0.01 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 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.06 -0.01 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 21 1 0.06 0.01 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2062.8730 2156.2278 2980.7961 Red. masses -- 13.1619 12.8671 1.0865 Frc consts -- 32.9999 35.2469 5.6879 IR Inten -- 1369.6696 487.3454 1.5212 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.38 0.15 0.14 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.35 -0.18 -0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.35 -0.18 0.39 14 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.38 0.15 -0.14 15 6 0.28 0.47 0.20 0.25 0.52 0.18 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.04 -0.06 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.04 -0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.28 0.47 -0.20 0.25 -0.52 0.18 0.00 0.00 0.00 19 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.03 -0.02 0.06 -0.04 0.00 0.00 0.00 21 1 0.02 0.01 -0.03 -0.02 -0.06 -0.04 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.2243 3074.1581 3075.2793 Red. masses -- 1.0933 1.0484 1.0519 Frc consts -- 5.8097 5.8375 5.8612 IR Inten -- 33.7383 14.2508 6.6238 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 10 1 -0.36 -0.15 -0.13 0.51 0.19 0.14 0.50 0.18 0.14 11 1 -0.35 0.19 0.40 -0.29 0.13 0.28 -0.30 0.13 0.29 12 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.02 -0.03 0.03 13 1 -0.35 -0.19 0.40 -0.29 -0.13 0.28 0.30 0.13 -0.29 14 1 -0.36 0.15 -0.13 0.52 -0.19 0.14 -0.50 0.18 -0.14 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 -- 3162.4810 3163.8095 3179.0042 Red. masses -- 1.0791 1.0780 1.0780 Frc consts -- 6.3587 6.3573 6.4188 IR Inten -- 104.4399 15.4991 79.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 2 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 0.01 0.00 3 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.03 0.03 -0.04 4 6 0.01 0.01 0.01 0.01 0.00 0.01 0.03 0.03 0.04 5 1 -0.10 0.68 0.07 -0.10 0.67 0.07 0.02 -0.13 -0.01 6 1 0.10 0.68 -0.07 -0.10 -0.67 0.07 -0.02 -0.13 0.01 7 1 0.07 -0.07 0.09 -0.10 0.09 -0.12 0.38 -0.35 0.46 8 1 -0.07 -0.07 -0.09 -0.10 -0.09 -0.12 -0.38 -0.35 -0.46 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 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 21 1 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 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 -- 3189.2414 3210.3482 3216.6059 Red. masses -- 1.0869 1.0814 1.0870 Frc consts -- 6.5138 6.5667 6.6263 IR Inten -- 111.6262 114.7322 177.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.17 0.02 0.00 -0.01 0.00 0.00 0.03 0.00 6 1 -0.03 -0.17 0.02 0.00 -0.01 0.00 0.00 -0.03 0.00 7 1 0.37 -0.35 0.45 -0.01 0.01 -0.01 0.02 -0.02 0.02 8 1 0.37 0.35 0.45 0.01 0.01 0.01 0.02 0.02 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 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 -0.01 0.02 -0.03 0.24 -0.41 0.52 0.24 -0.41 0.52 21 1 -0.01 -0.02 -0.03 -0.24 -0.41 -0.52 0.24 0.41 0.52 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 -- 1478.362432062.812622679.92552 X 1.00000 0.00000 0.00238 Y 0.00000 1.00000 0.00000 Z -0.00238 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05859 0.04199 0.03232 Rotational constants (GHZ): 1.22077 0.87489 0.67343 1 imaginary frequencies ignored. Zero-point vibrational energy 484715.6 (Joules/Mol) 115.84982 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.80 174.61 195.50 238.51 298.34 (Kelvin) 330.99 357.21 510.64 560.21 636.83 715.55 800.86 834.95 862.74 965.88 1006.65 1055.54 1106.00 1142.11 1173.32 1255.09 1279.82 1379.44 1403.04 1417.79 1429.33 1518.92 1528.68 1542.28 1572.86 1580.27 1583.89 1668.14 1677.10 1689.13 1696.03 1726.12 1726.41 1782.65 1862.59 1920.36 1981.66 2011.71 2027.14 2029.21 2075.13 2099.34 2219.51 2390.40 2431.16 2968.01 3102.33 4288.70 4320.96 4423.02 4424.64 4550.10 4552.01 4573.87 4588.60 4618.97 4627.97 Zero-point correction= 0.184618 (Hartree/Particle) Thermal correction to Energy= 0.194703 Thermal correction to Enthalpy= 0.195647 Thermal correction to Gibbs Free Energy= 0.148716 Sum of electronic and zero-point Energies= 0.122085 Sum of electronic and thermal Energies= 0.132170 Sum of electronic and thermal Enthalpies= 0.133114 Sum of electronic and thermal Free Energies= 0.086183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.178 39.441 98.775 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.481 Vibrational 120.400 33.479 26.856 Vibration 1 0.596 1.974 4.492 Vibration 2 0.609 1.931 3.079 Vibration 3 0.614 1.918 2.861 Vibration 4 0.624 1.885 2.483 Vibration 5 0.641 1.829 2.067 Vibration 6 0.652 1.795 1.879 Vibration 7 0.662 1.766 1.743 Vibration 8 0.731 1.565 1.144 Vibration 9 0.757 1.493 1.003 Vibration 10 0.802 1.377 0.818 Vibration 11 0.853 1.256 0.665 Vibration 12 0.912 1.125 0.531 Vibration 13 0.937 1.074 0.485 Vibration 14 0.958 1.033 0.450 Q Log10(Q) Ln(Q) Total Bot 0.393985D-68 -68.404520 -157.507228 Total V=0 0.326500D+17 16.513883 38.024621 Vib (Bot) 0.412227D-82 -82.384864 -189.698159 Vib (Bot) 1 0.350402D+01 0.544566 1.253910 Vib (Bot) 2 0.168336D+01 0.226176 0.520789 Vib (Bot) 3 0.149806D+01 0.175529 0.404170 Vib (Bot) 4 0.121731D+01 0.085402 0.196645 Vib (Bot) 5 0.958862D+00 -0.018244 -0.042008 Vib (Bot) 6 0.856135D+00 -0.067458 -0.155328 Vib (Bot) 7 0.786745D+00 -0.104166 -0.239851 Vib (Bot) 8 0.518177D+00 -0.285522 -0.657438 Vib (Bot) 9 0.461292D+00 -0.336024 -0.773725 Vib (Bot) 10 0.389749D+00 -0.409215 -0.942253 Vib (Bot) 11 0.331249D+00 -0.479846 -1.104885 Vib (Bot) 12 0.280137D+00 -0.552629 -1.272476 Vib (Bot) 13 0.262498D+00 -0.580874 -1.337512 Vib (Bot) 14 0.249113D+00 -0.603603 -1.389847 Vib (V=0) 0.341617D+03 2.533539 5.833690 Vib (V=0) 1 0.403951D+01 0.606329 1.396124 Vib (V=0) 2 0.225604D+01 0.353347 0.813612 Vib (V=0) 3 0.207930D+01 0.317917 0.732030 Vib (V=0) 4 0.181600D+01 0.259115 0.596635 Vib (V=0) 5 0.158140D+01 0.199040 0.458308 Vib (V=0) 6 0.149145D+01 0.173608 0.399747 Vib (V=0) 7 0.143218D+01 0.155999 0.359201 Vib (V=0) 8 0.122007D+01 0.086386 0.198912 Vib (V=0) 9 0.118029D+01 0.071988 0.165757 Vib (V=0) 10 0.113396D+01 0.054597 0.125715 Vib (V=0) 11 0.109977D+01 0.041302 0.095102 Vib (V=0) 12 0.107313D+01 0.030652 0.070579 Vib (V=0) 13 0.106472D+01 0.027234 0.062709 Vib (V=0) 14 0.105862D+01 0.024741 0.056967 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.102336D+07 6.010028 13.838601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000231 -0.000000216 -0.000000193 2 6 -0.000000213 0.000000256 0.000000413 3 6 0.000000168 0.000000330 -0.000000637 4 6 0.000000108 0.000000189 -0.000000307 5 1 -0.000000495 0.000000160 -0.000000470 6 1 0.000000425 0.000000329 0.000000113 7 1 0.000000464 0.000000472 -0.000000610 8 1 0.000000259 0.000000469 -0.000000650 9 6 -0.000000309 -0.000000199 0.000000020 10 1 -0.000000696 -0.000000336 0.000000087 11 1 -0.000000555 -0.000000160 -0.000000435 12 6 -0.000000433 0.000000146 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0.00000046,-0.00000047,0.00000061,-0.00000026,-0.00000047,0.00000065,0 .00000031,0.00000020,-0.00000002,0.00000070,0.00000034,-0.00000009,0.0 0000056,0.00000016,0.00000044,0.00000043,-0.00000015,0.00000005,0.0000 0067,0.,0.00000028,0.00000111,0.00000028,-0.00000055,-0.00000045,-0.00 000166,-0.00000120,-0.00000043,0.00000043,0.00000037,-0.00000025,0.000 00010,-0.00000032,-0.00000022,-0.00000137,0.00000049,0.00000021,-0.000 00047,-0.00000035,-0.00000093,-0.00000034,-0.00000054,-0.00000027,-0.0 0000020,0.00000018,0.00000251,0.00000212,0.00000149,-0.00000300,0.0000 0256,-0.00000257\\\@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 33 minutes 40.0 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 1 11:55:20 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,72=1,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2684889679,-1.3890655187,0.0728217518 C,0,-1.2697566722,1.325591899,0.0730035649 C,0,-2.1854246247,0.6664859082,-0.7460188492 C,0,-2.1847865867,-0.7307078521,-0.7460978609 H,0,-1.1118897757,-2.4756447974,-0.0282840112 H,0,-1.1141731092,2.4123281433,-0.0279695562 H,0,-2.77412638,1.222425662,-1.4912455926 H,0,-2.772988445,-1.2871104628,-1.4913751155 C,0,-0.8853011668,0.729416256,1.3824492452 H,0,0.119647745,1.1146985485,1.7046488011 H,0,-1.623313351,1.0989176377,2.1491629014 C,0,-0.8845130543,-0.7926960339,1.3823221187 H,0,-1.6220543771,-1.1630874797,2.1490580316 H,0,0.1208740914,-1.1769825743,1.7043465184 C,0,1.535709379,1.1099121048,-0.2733954304 C,0,0.4170309211,0.675269634,-1.144260223 C,0,0.4175374017,-0.7370065475,-1.1445542373 C,0,1.5365380659,-1.1712327779,-0.2739105402 O,0,2.1838135539,-0.0305470823,0.2512898214 H,0,0.0632162915,1.3163931521,-1.956984657 H,0,0.0641160477,-1.3780533137,-1.9575090184 O,0,2.015922532,2.1797070087,0.0774330237 O,0,2.0175061715,-2.2408523443,0.0764085438 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3942 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1025 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4893 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1794 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3942 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1025 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4893 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.1794 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3972 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1005 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1005 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1235 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1265 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(10,20) 3.6676 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1265 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1235 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4828 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4128 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.224 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4123 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.094 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4828 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.094 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4128 calculate D2E/DX2 analytically ! ! R26 R(18,23) 1.224 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.3259 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 119.7918 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 92.2385 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 116.0209 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 97.6873 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 99.8975 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 120.3253 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 119.7909 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 92.2434 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 116.0217 calculate D2E/DX2 analytically ! ! A11 A(6,2,16) 97.6868 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 99.8947 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.1965 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.6875 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 120.3577 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1963 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.687 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.3582 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 110.2305 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 107.3376 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 113.6018 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.1611 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0293 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1716 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 73.6666 calculate D2E/DX2 analytically ! ! A26 A(1,12,9) 113.6024 calculate D2E/DX2 analytically ! ! A27 A(1,12,13) 107.3377 calculate D2E/DX2 analytically ! ! A28 A(1,12,14) 110.2303 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.1715 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.0289 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.1612 calculate D2E/DX2 analytically ! ! A32 A(16,15,19) 109.1221 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 136.0972 calculate D2E/DX2 analytically ! ! A34 A(19,15,22) 114.7789 calculate D2E/DX2 analytically ! ! A35 A(2,16,15) 99.6952 calculate D2E/DX2 analytically ! ! A36 A(2,16,17) 107.3847 calculate D2E/DX2 analytically ! ! A37 A(2,16,20) 89.4125 calculate D2E/DX2 analytically ! ! A38 A(15,16,17) 107.0359 calculate D2E/DX2 analytically ! ! A39 A(15,16,20) 120.5663 calculate D2E/DX2 analytically ! ! A40 A(17,16,20) 125.8751 calculate D2E/DX2 analytically ! ! A41 A(1,17,16) 107.3853 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 99.6842 calculate D2E/DX2 analytically ! ! A43 A(1,17,21) 89.4183 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 107.0369 calculate D2E/DX2 analytically ! ! A45 A(16,17,21) 125.8756 calculate D2E/DX2 analytically ! ! A46 A(18,17,21) 120.5663 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 109.122 calculate D2E/DX2 analytically ! ! A48 A(17,18,23) 136.0957 calculate D2E/DX2 analytically ! ! A49 A(19,18,23) 114.7804 calculate D2E/DX2 analytically ! ! A50 A(15,19,18) 107.6698 calculate D2E/DX2 analytically ! ! A51 A(10,20,16) 38.8387 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -169.135 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 0.9248 calculate D2E/DX2 analytically ! ! D3 D(12,1,4,3) 33.8595 calculate D2E/DX2 analytically ! ! D4 D(12,1,4,8) -156.0806 calculate D2E/DX2 analytically ! ! D5 D(17,1,4,3) -68.8843 calculate D2E/DX2 analytically ! ! D6 D(17,1,4,8) 101.1755 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,9) -32.3987 calculate D2E/DX2 analytically ! ! D8 D(4,1,12,13) 88.3879 calculate D2E/DX2 analytically ! ! D9 D(4,1,12,14) -156.4101 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,9) 169.6396 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -69.5738 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) 45.6282 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 65.9723 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -173.2411 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -58.0391 calculate D2E/DX2 analytically ! ! D16 D(4,1,17,16) 59.498 calculate D2E/DX2 analytically ! ! D17 D(4,1,17,18) 170.8983 calculate D2E/DX2 analytically ! ! D18 D(4,1,17,21) -68.159 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) -179.4937 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,18) -68.0935 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,21) 52.8493 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,16) -61.27 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 50.1303 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,21) 171.073 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 169.1363 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) -0.9244 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,4) -33.86 calculate D2E/DX2 analytically ! ! D28 D(9,2,3,7) 156.0792 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,4) 68.8834 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,7) -101.1774 calculate D2E/DX2 analytically ! ! D31 D(3,2,9,10) 156.4193 calculate D2E/DX2 analytically ! ! D32 D(3,2,9,11) -88.3788 calculate D2E/DX2 analytically ! ! D33 D(3,2,9,12) 32.4075 calculate D2E/DX2 analytically ! ! D34 D(6,2,9,10) -45.621 calculate D2E/DX2 analytically ! ! D35 D(6,2,9,11) 69.5809 calculate D2E/DX2 analytically ! ! D36 D(6,2,9,12) -169.6328 calculate D2E/DX2 analytically ! ! D37 D(16,2,9,10) 58.0445 calculate D2E/DX2 analytically ! ! D38 D(16,2,9,11) 173.2464 calculate D2E/DX2 analytically ! ! D39 D(16,2,9,12) -65.9673 calculate D2E/DX2 analytically ! ! D40 D(3,2,16,15) -170.878 calculate D2E/DX2 analytically ! ! D41 D(3,2,16,17) -59.4746 calculate D2E/DX2 analytically ! ! D42 D(3,2,16,20) 68.1794 calculate D2E/DX2 analytically ! ! D43 D(6,2,16,15) 68.1135 calculate D2E/DX2 analytically ! ! D44 D(6,2,16,17) 179.5169 calculate D2E/DX2 analytically ! ! D45 D(6,2,16,20) -52.8291 calculate D2E/DX2 analytically ! ! D46 D(9,2,16,15) -50.1104 calculate D2E/DX2 analytically ! ! D47 D(9,2,16,17) 61.293 calculate D2E/DX2 analytically ! ! D48 D(9,2,16,20) -171.0529 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) -0.0019 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,8) -170.0956 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,1) 170.0929 calculate D2E/DX2 analytically ! ! D52 D(7,3,4,8) -0.0008 calculate D2E/DX2 analytically ! ! D53 D(2,9,10,20) -26.3954 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,20) -142.3373 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,20) 99.6567 calculate D2E/DX2 analytically ! ! D56 D(2,9,12,1) -0.0061 calculate D2E/DX2 analytically ! ! D57 D(2,9,12,13) -119.7563 calculate D2E/DX2 analytically ! ! D58 D(2,9,12,14) 124.1145 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,1) -124.1269 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.1229 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0064 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,1) 119.7436 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0065 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.1358 calculate D2E/DX2 analytically ! ! D65 D(9,10,20,16) -97.8633 calculate D2E/DX2 analytically ! ! D66 D(19,15,16,2) 110.9715 calculate D2E/DX2 analytically ! ! D67 D(19,15,16,17) -0.7056 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,20) -153.9326 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,2) -69.5715 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,17) 178.7514 calculate D2E/DX2 analytically ! ! D71 D(22,15,16,20) 25.5243 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,18) 1.1449 calculate D2E/DX2 analytically ! ! D73 D(22,15,19,18) -178.4404 calculate D2E/DX2 analytically ! ! D74 D(2,16,17,1) -0.0133 calculate D2E/DX2 analytically ! ! D75 D(2,16,17,18) -106.2917 calculate D2E/DX2 analytically ! ! D76 D(2,16,17,21) 102.3033 calculate D2E/DX2 analytically ! ! D77 D(15,16,17,1) 106.2768 calculate D2E/DX2 analytically ! ! D78 D(15,16,17,18) -0.0015 calculate D2E/DX2 analytically ! ! D79 D(15,16,17,21) -151.4066 calculate D2E/DX2 analytically ! ! D80 D(20,16,17,1) -102.3215 calculate D2E/DX2 analytically ! ! D81 D(20,16,17,18) 151.4002 calculate D2E/DX2 analytically ! ! D82 D(20,16,17,21) -0.0049 calculate D2E/DX2 analytically ! ! D83 D(15,16,20,10) -69.8824 calculate D2E/DX2 analytically ! ! D84 D(17,16,20,10) 142.226 calculate D2E/DX2 analytically ! ! D85 D(1,17,18,19) -110.9655 calculate D2E/DX2 analytically ! ! D86 D(1,17,18,23) 69.5767 calculate D2E/DX2 analytically ! ! D87 D(16,17,18,19) 0.7082 calculate D2E/DX2 analytically ! ! D88 D(16,17,18,23) -178.7496 calculate D2E/DX2 analytically ! ! D89 D(21,17,18,19) 153.9385 calculate D2E/DX2 analytically ! ! D90 D(21,17,18,23) -25.5193 calculate D2E/DX2 analytically ! ! D91 D(17,18,19,15) -1.1459 calculate D2E/DX2 analytically ! ! D92 D(23,18,19,15) 178.44 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 -1.268489 -1.389066 0.072822 2 6 0 -1.269757 1.325592 0.073004 3 6 0 -2.185425 0.666486 -0.746019 4 6 0 -2.184787 -0.730708 -0.746098 5 1 0 -1.111890 -2.475645 -0.028284 6 1 0 -1.114173 2.412328 -0.027970 7 1 0 -2.774126 1.222426 -1.491246 8 1 0 -2.772988 -1.287110 -1.491375 9 6 0 -0.885301 0.729416 1.382449 10 1 0 0.119648 1.114699 1.704649 11 1 0 -1.623313 1.098918 2.149163 12 6 0 -0.884513 -0.792696 1.382322 13 1 0 -1.622054 -1.163087 2.149058 14 1 0 0.120874 -1.176983 1.704347 15 6 0 1.535709 1.109912 -0.273395 16 6 0 0.417031 0.675270 -1.144260 17 6 0 0.417537 -0.737007 -1.144554 18 6 0 1.536538 -1.171233 -0.273911 19 8 0 2.183814 -0.030547 0.251290 20 1 0 0.063216 1.316393 -1.956985 21 1 0 0.064116 -1.378053 -1.957509 22 8 0 2.015923 2.179707 0.077433 23 8 0 2.017506 -2.240852 0.076409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714658 0.000000 3 C 2.395112 1.394154 0.000000 4 C 1.394154 2.395115 1.397194 0.000000 5 H 1.102452 3.805861 3.397147 2.170523 0.000000 6 H 3.805859 1.102451 2.170516 3.397145 4.887973 7 H 3.396047 2.172705 1.100455 2.171934 4.310338 8 H 2.172700 3.396057 2.171941 1.100456 2.512469 9 C 2.519905 1.489255 2.494926 2.889868 3.509121 10 H 3.295242 2.153413 3.394116 3.836939 4.172566 11 H 3.259931 2.118212 2.980779 3.470636 4.216672 12 C 1.489257 2.519895 2.889882 2.494940 2.207674 13 H 2.118214 3.260006 3.470763 2.980864 2.593047 14 H 2.153412 3.295150 3.836884 3.394099 2.491634 15 C 3.772040 2.834987 3.777147 4.177729 4.463864 16 C 2.929803 2.179427 2.632764 2.984084 3.675767 17 C 2.179420 2.929799 2.983963 2.632660 2.570617 18 C 2.834758 3.772237 4.177691 3.776941 2.962430 19 O 3.714272 3.714572 4.535496 4.535380 4.113189 20 H 3.634977 2.428529 2.635375 3.272673 4.413651 21 H 2.428621 3.634817 3.272351 2.635173 2.511893 22 O 4.850105 3.394881 4.540840 5.176357 5.609517 23 O 3.394601 4.850323 5.176256 4.540520 3.139937 6 7 8 9 10 6 H 0.000000 7 H 2.512467 0.000000 8 H 4.310345 2.509536 0.000000 9 C 2.207681 3.474024 3.986052 0.000000 10 H 2.491610 4.312688 4.934633 1.123467 0.000000 11 H 2.593102 3.819974 4.502044 1.126518 1.798821 12 C 3.509109 3.986069 3.474035 1.522112 2.179538 13 H 4.216751 4.502194 3.820050 2.170729 2.901609 14 H 4.172459 4.934572 4.312680 2.179533 2.291681 15 C 2.962836 4.480011 5.078786 2.957683 2.432676 16 C 2.570615 3.256265 3.761336 2.843108 2.897899 17 C 3.675759 3.761155 3.256126 3.198989 3.411086 18 C 4.464153 5.078714 4.479695 3.495898 3.338826 19 O 4.113677 5.402549 5.402381 3.358055 2.772115 20 H 2.511657 2.876848 3.878025 3.520802 3.667618 21 H 4.413443 3.877565 2.876580 4.061791 4.430383 22 O 3.140497 5.130469 6.116670 3.496214 2.716235 23 O 5.609848 6.116500 5.129952 4.353680 4.184824 11 12 13 14 15 11 H 0.000000 12 C 2.170731 0.000000 13 H 2.262005 1.126517 0.000000 14 H 2.901685 1.123467 1.798822 0.000000 15 C 3.980997 3.495539 4.583261 3.338130 0.000000 16 C 3.897322 3.198837 4.287583 3.410734 1.482822 17 C 4.287687 2.843157 3.897353 2.897900 2.328161 18 C 4.583615 2.957682 3.980898 2.432620 2.281145 19 O 4.401344 3.357787 4.401000 2.771535 1.412792 20 H 4.444336 4.061701 5.084048 4.430078 2.246184 21 H 5.084049 3.520939 4.444466 3.667811 3.345414 22 O 4.324836 4.353211 5.357311 4.183948 1.223988 23 O 5.357793 3.496324 4.324795 2.716471 3.403250 16 17 18 19 20 16 C 0.000000 17 C 1.412276 0.000000 18 C 2.328170 1.482813 0.000000 19 O 2.359504 2.359491 1.412786 0.000000 20 H 1.093958 2.236523 3.345400 3.344795 0.000000 21 H 2.236528 1.093958 2.246176 3.344799 2.694447 22 O 2.512433 3.543347 3.403241 2.223429 2.949106 23 O 3.543349 2.512410 1.223985 2.223441 4.539596 21 22 23 21 H 0.000000 22 O 4.539625 0.000000 23 O 2.949064 4.420560 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 -1.378743 -1.357369 0.136709 2 6 0 -1.379121 1.357289 0.136215 3 6 0 -2.304184 0.698280 -0.672260 4 6 0 -2.304004 -0.698914 -0.671991 5 1 0 -1.223650 -2.444025 0.034120 6 1 0 -1.224331 2.443948 0.033218 7 1 0 -2.901071 1.254227 -1.410941 8 1 0 -2.900756 -1.255309 -1.410446 9 6 0 -0.980117 0.761315 1.441393 10 1 0 0.028528 1.146346 1.752140 11 1 0 -1.709314 1.131251 2.216288 12 6 0 -0.979828 -0.760798 1.441644 13 1 0 -1.708796 -1.130754 2.216744 14 1 0 0.029002 -1.145335 1.752407 15 6 0 1.422189 1.140597 -0.241748 16 6 0 0.293618 0.706105 -1.099830 17 6 0 0.293659 -0.706171 -1.099771 18 6 0 1.422266 -1.140548 -0.241692 19 8 0 2.075796 0.000055 0.275884 20 1 0 -0.069131 1.347142 -1.908675 21 1 0 -0.069119 -1.347305 -1.908525 22 8 0 1.906678 2.210321 0.103370 23 8 0 1.906804 -2.210239 0.103452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207705 0.8748934 0.6734296 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1428497767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6481223. 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. Inv3: Mode=1 IEnd= 9030675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1723. Iteration 1 A*A^-1 deviation from orthogonality is 7.27D-15 for 1733 1620. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1723. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-13 for 1675 1647. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.625333422936E-01 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8162556. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=5.13D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=3.70D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.77D-03 Max=1.01D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.69D-04 Max=2.52D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.35D-05 Max=3.36D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.67D-06 Max=4.13D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=6.17D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=8.92D-08 Max=7.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.48D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=2.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 142.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55883 -1.45186 -1.45174 -1.37546 -1.23251 Alpha occ. eigenvalues -- -1.18132 -1.17244 -0.97711 -0.88362 -0.85982 Alpha occ. eigenvalues -- -0.83569 -0.81368 -0.68425 -0.66214 -0.65224 Alpha occ. eigenvalues -- -0.64488 -0.63028 -0.59728 -0.58018 -0.56276 Alpha occ. eigenvalues -- -0.56129 -0.54918 -0.53883 -0.52153 -0.51394 Alpha occ. eigenvalues -- -0.47505 -0.46387 -0.46218 -0.44694 -0.44508 Alpha occ. eigenvalues -- -0.43611 -0.43595 -0.35968 -0.33359 Alpha virt. eigenvalues -- -0.04149 -0.01205 0.03485 0.04480 0.06095 Alpha virt. eigenvalues -- 0.06963 0.09354 0.10387 0.12535 0.12811 Alpha virt. eigenvalues -- 0.13002 0.13812 0.14066 0.14430 0.15135 Alpha virt. eigenvalues -- 0.15574 0.15686 0.16211 0.16573 0.16593 Alpha virt. eigenvalues -- 0.16889 0.17350 0.18547 0.18794 0.19237 Alpha virt. eigenvalues -- 0.20086 0.21648 0.22121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.078836 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.078816 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141906 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141879 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855522 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855523 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847361 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847361 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153897 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902645 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.887195 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153899 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.887190 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902649 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.652415 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.201983 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.201967 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.652417 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.304417 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.810583 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.810585 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.315475 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.315477 Mulliken charges: 1 1 C -0.078836 2 C -0.078816 3 C -0.141906 4 C -0.141879 5 H 0.144478 6 H 0.144477 7 H 0.152639 8 H 0.152639 9 C -0.153897 10 H 0.097355 11 H 0.112805 12 C -0.153899 13 H 0.112810 14 H 0.097351 15 C 0.347585 16 C -0.201983 17 C -0.201967 18 C 0.347583 19 O -0.304417 20 H 0.189417 21 H 0.189415 22 O -0.315475 23 O -0.315477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065641 2 C 0.065660 3 C 0.010733 4 C 0.010761 9 C 0.056263 12 C 0.056262 15 C 0.347585 16 C -0.012566 17 C -0.012552 18 C 0.347583 19 O -0.304417 22 O -0.315475 23 O -0.315477 APT charges: 1 1 C -0.210265 2 C -0.210160 3 C -0.204702 4 C -0.204580 5 H 0.139899 6 H 0.139900 7 H 0.198905 8 H 0.198902 9 C -0.089685 10 H 0.058409 11 H 0.089221 12 C -0.089698 13 H 0.089229 14 H 0.058400 15 C 1.660752 16 C -0.191983 17 C -0.191900 18 C 1.660745 19 O -1.137886 20 H 0.149051 21 H 0.149051 22 O -1.030835 23 O -1.030836 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070366 2 C -0.070260 3 C -0.005797 4 C -0.005678 9 C 0.057945 12 C 0.057932 15 C 1.660752 16 C -0.042932 17 C -0.042849 18 C 1.660745 19 O -1.137886 22 O -1.030835 23 O -1.030836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.8832 Y= -0.0003 Z= -2.3929 Tot= 7.2873 N-N= 4.701428497767D+02 E-N=-8.425668563239D+02 KE=-4.711760383235D+01 Exact polarizability: 160.950 0.001 176.377 9.563 -0.006 90.836 Approx polarizability: 90.342 0.000 116.965 8.245 -0.004 52.070 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -784.5787 -15.9405 -13.8377 -0.1732 -0.0139 -0.0081 Low frequencies --- 5.6021 58.9709 121.3758 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.6556342 37.4880258 17.0297504 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 -- -784.5787 58.9403 121.3605 Red. masses -- 6.9372 4.5038 7.0772 Frc consts -- 2.5160 0.0092 0.0614 IR Inten -- 273.0212 0.8809 0.0520 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.07 -0.15 0.10 0.04 0.12 -0.16 0.06 0.03 2 6 0.31 -0.07 -0.15 -0.10 0.04 -0.12 0.16 0.06 -0.03 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 5 1 0.05 0.02 -0.06 0.16 0.04 0.22 -0.30 0.03 0.06 6 1 0.05 -0.02 -0.06 -0.16 0.04 -0.22 0.30 0.03 -0.06 7 1 -0.19 0.06 0.18 -0.07 -0.20 -0.13 0.16 0.20 -0.04 8 1 -0.19 -0.06 0.18 0.07 -0.20 0.13 -0.16 0.20 0.04 9 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 -0.01 10 1 -0.02 -0.01 0.09 -0.16 0.33 -0.02 0.06 -0.03 0.06 11 1 -0.07 0.03 -0.09 -0.19 0.15 -0.12 0.03 0.10 -0.05 12 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.01 13 1 -0.07 -0.03 -0.09 0.19 0.15 0.12 -0.03 0.10 0.05 14 1 -0.02 0.01 0.09 0.16 0.33 0.02 -0.06 -0.03 -0.06 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.24 0.12 0.23 0.01 0.03 0.03 -0.02 -0.18 -0.06 17 6 -0.24 -0.12 0.23 -0.01 0.03 -0.03 0.02 -0.18 0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 -0.20 0.07 0.07 0.04 0.01 -0.26 -0.13 21 1 0.28 0.12 -0.20 -0.07 0.07 -0.04 -0.01 -0.26 0.13 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.32 0.00 0.12 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.32 0.00 -0.12 4 5 6 A A A Frequencies -- 135.8815 165.7756 207.3558 Red. masses -- 8.1859 14.5429 4.6936 Frc consts -- 0.0891 0.2355 0.1189 IR Inten -- 6.8682 0.6459 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.20 0.12 -0.16 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.20 0.12 0.16 3 6 0.09 0.00 0.06 0.05 0.00 0.03 -0.09 0.10 0.07 4 6 0.09 0.00 0.06 0.05 0.00 0.03 0.09 0.10 -0.07 5 1 0.17 0.00 -0.04 0.08 0.00 -0.01 0.17 0.11 -0.16 6 1 0.17 0.00 -0.04 0.07 0.00 -0.01 -0.17 0.11 0.16 7 1 0.03 0.00 0.11 0.03 0.00 0.04 -0.14 0.10 0.11 8 1 0.03 0.00 0.11 0.03 0.00 0.04 0.14 0.10 -0.11 9 6 0.24 0.00 -0.04 0.09 0.00 -0.01 -0.13 0.05 0.09 10 1 0.24 0.01 -0.06 0.09 0.00 0.00 -0.20 0.19 0.14 11 1 0.27 -0.01 -0.01 0.09 0.00 0.00 -0.22 -0.17 0.12 12 6 0.24 0.00 -0.04 0.09 0.00 -0.01 0.13 0.05 -0.09 13 1 0.27 0.01 -0.01 0.09 0.00 0.00 0.22 -0.17 -0.12 14 1 0.24 -0.01 -0.06 0.09 0.00 0.01 0.20 0.19 -0.14 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.04 16 6 0.02 0.00 -0.20 0.00 0.00 -0.08 -0.01 -0.10 -0.01 17 6 0.02 0.00 -0.20 0.00 0.00 -0.08 0.01 -0.10 0.01 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.04 19 8 -0.15 0.00 0.01 -0.52 0.00 0.59 0.00 -0.04 0.00 20 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.10 0.07 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.10 -0.07 22 8 -0.29 0.01 0.19 0.15 -0.01 -0.29 -0.05 -0.05 -0.08 23 8 -0.29 -0.01 0.19 0.15 0.01 -0.29 0.05 -0.05 0.08 7 8 9 A A A Frequencies -- 230.0504 248.2768 354.9142 Red. masses -- 3.8241 1.8665 3.0229 Frc consts -- 0.1192 0.0678 0.2244 IR Inten -- 4.8621 0.9184 5.3847 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.09 0.08 0.02 -0.03 0.09 0.03 -0.04 2 6 0.07 0.00 0.09 -0.08 0.02 0.03 0.09 -0.03 -0.04 3 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 4 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 5 1 0.09 0.00 0.13 0.14 0.03 -0.01 0.23 0.06 -0.12 6 1 0.09 0.00 0.13 -0.14 0.03 0.01 0.23 -0.06 -0.12 7 1 0.38 0.00 -0.21 -0.15 -0.03 0.11 -0.21 0.01 0.24 8 1 0.38 0.00 -0.21 0.15 -0.03 -0.11 -0.21 -0.01 0.24 9 6 -0.13 0.00 0.16 0.14 0.03 -0.04 -0.14 0.00 0.05 10 1 -0.16 -0.01 0.27 0.27 -0.12 -0.29 -0.20 0.00 0.24 11 1 -0.23 0.01 0.05 0.41 0.21 0.14 -0.32 0.01 -0.12 12 6 -0.13 0.00 0.16 -0.14 0.03 0.04 -0.14 0.00 0.05 13 1 -0.23 -0.01 0.05 -0.41 0.21 -0.14 -0.32 -0.01 -0.12 14 1 -0.16 0.01 0.27 -0.27 -0.12 0.29 -0.20 0.00 0.24 15 6 -0.04 0.00 -0.05 0.00 -0.01 -0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.03 0.01 -0.01 -0.01 0.09 0.00 -0.14 17 6 -0.04 0.00 -0.03 -0.01 -0.01 0.01 0.09 0.00 -0.14 18 6 -0.04 0.00 -0.05 0.00 -0.01 0.01 0.04 0.00 -0.06 19 8 -0.03 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 20 1 -0.04 0.00 -0.03 -0.04 -0.01 0.01 0.08 0.01 -0.12 21 1 -0.04 0.00 -0.03 0.04 -0.01 -0.01 0.08 -0.01 -0.12 22 8 -0.06 0.02 -0.06 -0.02 -0.01 0.03 0.03 -0.03 0.04 23 8 -0.06 -0.02 -0.06 0.02 -0.01 -0.03 0.03 0.03 0.04 10 11 12 A A A Frequencies -- 389.3681 442.6191 497.3346 Red. masses -- 10.9010 6.9599 2.1256 Frc consts -- 0.9737 0.8034 0.3098 IR Inten -- 37.3717 0.2486 0.1788 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.05 -0.09 -0.01 0.04 -0.08 -0.02 0.07 2 6 0.05 -0.01 -0.05 0.09 -0.01 -0.04 0.08 -0.02 -0.07 3 6 -0.06 0.00 0.06 -0.05 0.00 0.07 -0.13 0.02 0.12 4 6 -0.06 0.00 0.06 0.05 0.00 -0.07 0.13 0.02 -0.12 5 1 0.12 0.03 -0.10 -0.01 0.01 0.05 -0.10 -0.03 0.08 6 1 0.12 -0.03 -0.10 0.01 0.01 -0.05 0.10 -0.03 -0.08 7 1 -0.15 0.00 0.14 -0.17 0.04 0.20 -0.42 0.06 0.40 8 1 -0.15 0.00 0.14 0.17 0.04 -0.20 0.42 0.06 -0.40 9 6 -0.03 0.00 -0.02 0.04 0.07 0.01 -0.02 0.00 -0.03 10 1 -0.07 0.01 0.06 0.04 0.04 0.05 -0.08 0.04 0.11 11 1 -0.11 -0.01 -0.09 0.03 0.13 -0.03 -0.17 -0.01 -0.16 12 6 -0.03 0.00 -0.02 -0.04 0.07 -0.01 0.02 0.00 0.03 13 1 -0.11 0.01 -0.09 -0.03 0.13 0.03 0.17 -0.01 0.16 14 1 -0.07 -0.01 0.06 -0.04 0.04 -0.05 0.08 0.04 -0.11 15 6 0.13 -0.02 0.11 -0.14 -0.07 0.25 0.01 0.02 -0.04 16 6 0.16 -0.02 0.10 -0.21 0.01 0.28 0.01 -0.01 -0.04 17 6 0.16 0.02 0.10 0.22 0.01 -0.28 -0.01 -0.01 0.04 18 6 0.13 0.02 0.11 0.14 -0.07 -0.25 -0.01 0.02 0.04 19 8 0.23 0.00 0.17 0.00 -0.06 0.00 0.00 0.02 0.00 20 1 0.19 0.02 0.12 -0.11 0.15 0.33 0.03 -0.07 -0.10 21 1 0.19 -0.02 0.12 0.11 0.15 -0.33 -0.03 -0.07 0.10 22 8 -0.30 0.28 -0.24 -0.02 0.00 -0.15 0.02 -0.01 0.03 23 8 -0.30 -0.28 -0.24 0.02 0.00 0.15 -0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 556.6286 580.3211 599.6317 Red. masses -- 6.2850 5.5982 5.5214 Frc consts -- 1.1473 1.1108 1.1697 IR Inten -- 46.9794 1.9326 1.4230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 0.10 0.07 0.12 -0.04 0.31 0.04 2 6 0.01 -0.01 0.04 -0.10 0.07 -0.12 -0.04 -0.31 0.04 3 6 0.05 -0.03 0.01 -0.12 0.18 -0.17 -0.14 -0.02 -0.16 4 6 -0.05 -0.03 -0.01 0.12 0.18 0.17 -0.14 0.02 -0.16 5 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.02 0.30 0.06 6 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.02 -0.30 0.06 7 1 0.14 0.00 -0.06 -0.18 0.03 -0.22 0.03 0.19 -0.13 8 1 -0.14 0.00 0.06 0.18 0.03 0.22 0.03 -0.19 -0.13 9 6 0.02 0.06 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 10 1 0.03 0.03 0.05 -0.02 -0.18 -0.32 0.12 0.02 -0.08 11 1 0.05 0.05 0.08 0.00 -0.14 -0.20 0.22 0.13 0.24 12 6 -0.02 0.06 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 13 1 -0.05 0.05 -0.08 0.00 -0.14 0.20 0.22 -0.13 0.24 14 1 -0.03 0.03 -0.05 0.02 -0.18 0.32 0.12 -0.02 -0.08 15 6 -0.23 0.14 -0.07 -0.08 0.01 0.03 0.09 0.00 -0.09 16 6 -0.19 -0.14 -0.02 -0.06 -0.01 0.02 0.04 0.01 -0.04 17 6 0.19 -0.14 0.02 0.06 -0.01 -0.02 0.04 -0.01 -0.04 18 6 0.23 0.14 0.07 0.08 0.01 -0.03 0.09 0.00 -0.09 19 8 0.00 0.19 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 20 1 -0.34 -0.34 -0.12 -0.05 -0.04 -0.01 0.03 0.00 -0.04 21 1 0.34 -0.34 0.12 0.05 -0.04 0.01 0.03 0.00 -0.04 22 8 0.18 -0.10 0.11 0.03 -0.03 0.00 -0.02 0.01 0.02 23 8 -0.18 -0.10 -0.11 -0.03 -0.03 0.00 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 671.3240 699.6550 733.6388 Red. masses -- 6.8254 12.2161 6.1548 Frc consts -- 1.8124 3.5233 1.9518 IR Inten -- 11.7181 2.2220 12.9967 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.02 -0.01 0.01 0.00 0.04 0.00 -0.02 2 6 0.02 -0.13 -0.02 -0.01 -0.01 0.00 -0.04 0.00 0.02 3 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 4 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 5 1 0.24 0.17 -0.13 -0.01 0.01 0.00 -0.13 -0.04 0.10 6 1 0.24 -0.17 -0.13 -0.01 -0.01 0.00 0.13 -0.04 -0.10 7 1 0.07 0.06 -0.08 -0.02 0.01 0.01 -0.03 0.00 0.03 8 1 0.07 -0.06 -0.08 -0.02 -0.01 0.01 0.03 0.00 -0.03 9 6 0.05 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 10 1 -0.02 0.09 0.15 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 12 6 0.05 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 13 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 14 1 -0.02 -0.09 0.15 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 -0.27 -0.03 0.33 -0.06 0.39 0.05 -0.10 0.06 0.30 16 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.08 17 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.08 18 6 -0.27 0.03 0.33 -0.06 -0.39 0.05 0.10 0.06 -0.30 19 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 20 1 0.27 0.08 -0.11 -0.01 -0.25 -0.13 0.41 -0.21 -0.15 21 1 0.27 -0.08 -0.11 -0.01 0.25 -0.13 -0.41 -0.21 0.15 22 8 0.05 -0.05 -0.08 0.13 0.37 0.07 0.09 0.11 -0.02 23 8 0.05 0.05 -0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 19 20 21 A A A Frequencies -- 768.7092 793.8101 815.5013 Red. masses -- 5.8077 1.1447 1.2187 Frc consts -- 2.0220 0.4250 0.4775 IR Inten -- 19.2071 132.1848 1.4705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 3 6 0.04 -0.03 0.03 -0.04 0.01 0.05 0.01 -0.01 0.01 4 6 -0.04 -0.03 -0.03 -0.04 -0.01 0.05 0.01 0.01 0.01 5 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.02 -0.03 -0.01 6 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.02 0.03 -0.01 7 1 -0.01 -0.01 0.08 0.33 -0.06 -0.31 -0.06 -0.02 0.05 8 1 0.01 -0.01 -0.08 0.33 0.06 -0.31 -0.06 0.02 0.05 9 6 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.08 0.00 0.02 10 1 -0.01 -0.02 0.10 0.03 -0.05 -0.09 0.15 -0.27 -0.31 11 1 -0.05 -0.01 -0.06 0.07 0.04 0.03 0.31 0.26 0.24 12 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.08 0.00 0.02 13 1 0.05 -0.01 0.06 0.07 -0.04 0.03 0.31 -0.26 0.24 14 1 0.01 -0.02 -0.10 0.03 0.05 -0.09 0.15 0.27 -0.31 15 6 -0.24 -0.05 0.07 0.01 0.00 -0.01 -0.01 0.00 0.02 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 18 6 0.24 -0.05 -0.07 0.01 0.00 -0.01 -0.01 0.00 0.02 19 8 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.23 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 21 1 -0.23 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 22 8 -0.04 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.04 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 872.3307 889.5195 958.7621 Red. masses -- 1.4878 1.1501 1.3850 Frc consts -- 0.6671 0.5362 0.7501 IR Inten -- 2.3451 20.1900 0.8586 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.01 -0.02 -0.02 0.01 0.01 0.04 -0.01 2 6 -0.03 -0.08 0.01 -0.02 0.02 0.01 -0.01 0.04 0.01 3 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.02 -0.03 0.06 4 6 0.08 0.04 0.02 -0.05 0.01 0.04 -0.02 -0.03 -0.06 5 1 -0.52 -0.18 0.28 -0.22 -0.06 0.07 -0.16 0.00 0.13 6 1 0.52 -0.18 -0.28 -0.22 0.06 0.07 0.16 0.00 -0.13 7 1 0.05 0.01 -0.14 0.28 -0.06 -0.27 0.15 -0.02 -0.05 8 1 -0.05 0.01 0.14 0.28 0.06 -0.27 -0.15 -0.02 0.05 9 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.06 10 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.01 0.06 11 1 0.13 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.01 -0.18 12 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.06 13 1 -0.13 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.01 0.18 14 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.01 -0.06 15 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.03 0.01 0.00 16 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.07 -0.01 -0.02 17 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.07 -0.01 0.02 18 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.03 0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.04 0.08 0.03 0.39 -0.11 -0.30 -0.45 0.18 0.37 21 1 0.04 0.08 -0.03 0.39 0.11 -0.30 0.45 0.18 -0.37 22 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 975.1647 985.4142 993.4321 Red. masses -- 1.3201 1.5605 2.1176 Frc consts -- 0.7396 0.8928 1.2313 IR Inten -- 0.1455 4.6292 0.9567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.03 -0.01 0.02 0.01 0.02 0.15 -0.01 2 6 -0.07 0.04 0.03 0.01 0.02 -0.01 -0.02 0.15 0.01 3 6 0.02 0.01 -0.05 -0.09 0.00 0.12 0.09 -0.08 0.06 4 6 0.02 -0.01 -0.05 0.09 0.00 -0.12 -0.09 -0.08 -0.06 5 1 0.38 0.06 -0.28 0.06 0.03 0.01 -0.37 0.05 0.31 6 1 0.38 -0.06 -0.28 -0.06 0.03 -0.01 0.37 0.05 -0.31 7 1 -0.21 0.01 0.14 0.47 -0.07 -0.40 -0.08 -0.10 0.18 8 1 -0.21 -0.01 0.14 -0.47 -0.07 0.40 0.08 -0.10 -0.18 9 6 0.03 0.03 0.03 0.01 -0.01 -0.02 -0.06 -0.05 -0.04 10 1 -0.04 0.17 0.05 -0.01 -0.02 0.03 0.02 -0.10 -0.20 11 1 -0.03 -0.15 0.06 -0.05 -0.02 -0.07 0.08 -0.14 0.13 12 6 0.03 -0.03 0.03 -0.01 -0.01 0.02 0.06 -0.05 0.04 13 1 -0.03 0.15 0.06 0.05 -0.02 0.07 -0.08 -0.14 -0.13 14 1 -0.04 -0.17 0.05 0.01 -0.02 -0.03 -0.02 -0.10 0.20 15 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 -0.03 0.00 0.01 -0.04 0.01 0.03 17 6 -0.01 0.00 0.03 0.03 0.00 -0.01 0.04 0.01 -0.03 18 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.24 -0.16 -0.21 0.19 -0.11 -0.18 0.21 -0.07 -0.15 21 1 0.24 0.16 -0.21 -0.19 -0.11 0.18 -0.21 -0.07 0.15 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 28 29 30 A A A Frequencies -- 1055.7019 1062.4869 1071.9369 Red. masses -- 1.6477 2.0749 2.3582 Frc consts -- 1.0820 1.3801 1.5965 IR Inten -- 2.1718 5.2755 80.8502 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.03 0.01 -0.07 -0.07 0.00 -0.02 0.00 2 6 -0.07 0.03 0.03 0.01 0.07 -0.07 0.00 -0.02 0.00 3 6 -0.01 0.00 -0.06 -0.01 -0.02 -0.02 0.00 0.00 0.02 4 6 0.01 0.00 0.06 -0.01 0.02 -0.02 0.00 0.00 -0.02 5 1 -0.18 -0.03 0.17 -0.31 -0.08 -0.41 0.05 -0.01 -0.05 6 1 0.18 -0.03 -0.17 -0.31 0.08 -0.41 -0.05 -0.01 0.05 7 1 -0.14 -0.14 -0.05 -0.06 -0.16 -0.09 0.07 0.07 0.02 8 1 0.14 -0.14 0.05 -0.06 0.16 -0.09 -0.07 0.07 -0.02 9 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.02 0.00 -0.02 10 1 0.01 -0.10 0.45 0.01 0.18 0.08 -0.01 0.05 -0.09 11 1 -0.20 -0.04 -0.25 0.04 0.18 0.08 0.01 0.04 -0.01 12 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.02 0.00 0.02 13 1 0.20 -0.04 0.25 0.04 -0.18 0.08 -0.01 0.04 0.01 14 1 -0.01 -0.10 -0.45 0.01 -0.18 0.08 0.01 0.05 0.09 15 6 0.00 0.00 -0.02 0.00 0.00 0.01 -0.03 -0.04 -0.05 16 6 -0.01 0.00 0.03 -0.01 0.01 -0.03 0.07 -0.03 0.08 17 6 0.01 0.00 -0.03 -0.01 -0.01 -0.03 -0.07 -0.03 -0.08 18 6 0.00 0.00 0.02 0.00 0.00 0.01 0.03 -0.04 0.05 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.22 0.00 20 1 0.20 -0.01 -0.07 -0.10 0.18 0.15 0.48 0.38 0.22 21 1 -0.20 -0.01 0.07 -0.10 -0.18 0.15 -0.48 0.38 -0.22 22 8 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.08 0.00 23 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.08 0.00 31 32 33 A A A Frequencies -- 1093.1957 1098.3441 1100.8634 Red. masses -- 1.1703 1.6926 5.4912 Frc consts -- 0.8241 1.2030 3.9209 IR Inten -- 12.4403 32.9655 9.1972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.06 0.08 0.08 0.01 0.02 -0.02 2 6 -0.01 0.01 0.02 0.06 0.08 -0.08 0.01 -0.02 -0.02 3 6 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.01 0.02 4 6 0.00 0.00 0.00 0.05 0.00 0.02 0.00 0.01 0.02 5 1 0.12 0.01 0.04 0.14 0.11 0.03 -0.15 0.00 -0.08 6 1 0.12 -0.01 0.04 -0.14 0.11 -0.03 -0.15 0.00 -0.08 7 1 -0.01 0.01 0.01 -0.15 -0.36 -0.20 0.03 -0.02 -0.02 8 1 -0.01 -0.01 0.01 0.15 -0.36 0.20 0.03 0.02 -0.02 9 6 0.00 -0.02 -0.01 -0.01 -0.01 0.10 0.00 0.02 0.00 10 1 -0.01 0.03 -0.03 0.07 -0.26 0.14 0.01 0.00 0.00 11 1 0.00 -0.10 0.04 0.11 -0.18 0.26 0.00 0.09 -0.04 12 6 0.00 0.02 -0.01 0.01 -0.01 -0.10 0.00 -0.02 0.00 13 1 0.00 0.10 0.04 -0.11 -0.18 -0.26 0.00 -0.09 -0.04 14 1 -0.01 -0.03 -0.03 -0.07 -0.26 -0.14 0.01 0.01 0.00 15 6 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.08 -0.04 16 6 -0.05 0.03 -0.03 0.03 -0.01 -0.01 0.24 -0.01 0.20 17 6 -0.05 -0.03 -0.03 -0.03 -0.01 0.01 0.24 0.01 0.20 18 6 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 0.08 -0.04 19 8 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.24 0.00 -0.18 20 1 0.32 0.56 0.22 -0.11 0.08 0.13 0.36 0.21 0.33 21 1 0.32 -0.56 0.22 0.11 0.08 -0.13 0.36 -0.21 0.33 22 8 0.01 0.03 0.01 0.00 -0.01 0.00 -0.07 -0.13 -0.05 23 8 0.01 -0.03 0.01 0.00 -0.01 0.00 -0.07 0.13 -0.05 34 35 36 A A A Frequencies -- 1159.4134 1165.6475 1174.0029 Red. masses -- 1.1565 1.1937 3.5997 Frc consts -- 0.9160 0.9556 2.9232 IR Inten -- 3.6780 35.6200 476.6474 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.03 2 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.03 3 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.13 0.02 -0.07 -0.06 0.00 -0.12 -0.15 -0.01 -0.12 6 1 -0.13 -0.02 -0.07 0.06 0.00 0.12 0.15 -0.01 0.12 7 1 0.03 -0.01 0.04 -0.01 -0.04 -0.01 -0.03 -0.04 -0.01 8 1 0.03 0.01 0.04 0.01 -0.04 0.01 0.03 -0.04 0.01 9 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.00 -0.01 10 1 -0.09 0.35 -0.29 0.07 -0.42 0.07 0.01 -0.09 0.03 11 1 0.09 -0.39 0.29 -0.01 0.51 -0.17 -0.03 0.20 -0.11 12 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.00 0.01 13 1 0.09 0.39 0.29 0.01 0.51 0.17 0.03 0.20 0.11 14 1 -0.09 -0.35 -0.29 -0.07 -0.42 -0.07 -0.01 -0.09 -0.03 15 6 -0.01 0.00 0.01 -0.02 0.02 -0.02 0.13 -0.17 0.12 16 6 0.02 0.01 0.00 0.00 -0.01 0.01 -0.04 0.05 -0.06 17 6 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.04 0.05 0.06 18 6 -0.01 0.00 0.01 0.02 0.02 0.02 -0.13 -0.17 -0.12 19 8 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 20 1 -0.08 -0.03 0.01 0.06 0.03 0.01 -0.36 -0.34 -0.21 21 1 -0.08 0.03 0.01 -0.06 0.03 -0.01 0.36 -0.34 0.21 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 1178.7979 1199.7145 1199.9196 Red. masses -- 1.1867 1.0482 1.5541 Frc consts -- 0.9716 0.8889 1.3184 IR Inten -- 1.6596 6.3366 3.1460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.04 -0.02 0.01 -0.01 0.03 -0.09 -0.03 2 6 -0.02 -0.04 0.04 0.02 0.01 0.01 0.03 0.09 -0.03 3 6 0.03 -0.02 0.02 0.00 -0.02 0.01 -0.08 0.06 -0.05 4 6 0.03 0.02 0.02 0.00 -0.02 -0.01 -0.08 -0.06 -0.05 5 1 -0.19 0.05 -0.37 -0.31 0.01 -0.49 0.13 -0.11 0.25 6 1 -0.19 -0.05 -0.37 0.31 0.01 0.49 0.12 0.11 0.24 7 1 0.21 0.43 0.22 -0.12 -0.29 -0.10 0.20 0.54 0.09 8 1 0.21 -0.43 0.22 0.12 -0.30 0.10 0.20 -0.53 0.09 9 6 -0.01 0.02 -0.04 0.01 0.01 -0.01 0.00 0.04 0.03 10 1 0.02 -0.08 -0.01 -0.04 0.21 -0.07 -0.01 0.06 0.04 11 1 -0.05 0.09 -0.11 0.00 0.01 -0.01 0.07 -0.11 0.16 12 6 -0.01 -0.02 -0.04 -0.01 0.01 0.01 0.00 -0.04 0.03 13 1 -0.05 -0.09 -0.11 0.00 0.01 0.02 0.07 0.11 0.16 14 1 0.02 0.08 -0.01 0.04 0.21 0.07 -0.01 -0.07 0.04 15 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 17 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 18 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 20 1 0.07 0.02 -0.02 0.04 0.03 0.01 -0.08 -0.01 0.03 21 1 0.07 -0.02 -0.02 -0.04 0.03 -0.01 -0.08 0.01 0.03 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1239.0068 1294.5646 1334.7172 Red. masses -- 1.1094 2.5044 1.3193 Frc consts -- 1.0034 2.4729 1.3847 IR Inten -- 10.0376 3.5650 0.0074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 3 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.03 -0.06 -0.02 4 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.03 -0.06 0.02 5 1 0.12 0.01 0.22 -0.03 0.00 0.01 -0.20 0.02 -0.31 6 1 0.12 -0.01 0.22 0.03 0.00 -0.01 0.20 0.02 0.31 7 1 0.03 0.04 0.04 0.03 0.06 0.02 0.18 0.39 0.14 8 1 0.03 -0.04 0.04 -0.03 0.06 -0.02 -0.18 0.39 -0.14 9 6 0.00 0.05 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 10 1 -0.05 0.40 -0.29 0.01 -0.04 0.02 0.05 -0.22 0.16 11 1 -0.07 0.36 -0.22 -0.02 -0.02 -0.01 0.02 -0.22 0.13 12 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 13 1 -0.07 -0.36 -0.22 0.02 -0.02 0.01 -0.02 -0.22 -0.13 14 1 -0.05 -0.40 -0.29 -0.01 -0.04 -0.02 -0.05 -0.22 -0.16 15 6 0.00 0.00 0.00 0.06 -0.03 0.04 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.16 -0.09 -0.16 0.01 0.00 0.01 17 6 -0.01 0.01 0.00 0.16 -0.09 0.16 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.06 -0.03 -0.04 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.00 -0.02 0.21 0.58 0.22 -0.02 -0.02 0.00 21 1 0.05 0.00 -0.02 -0.21 0.58 -0.22 0.02 -0.02 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1377.3243 1398.2116 1408.9367 Red. masses -- 8.4001 1.1131 1.8169 Frc consts -- 9.3887 1.2821 2.1250 IR Inten -- 422.4492 9.9931 6.5840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.06 0.02 2 6 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.01 -0.06 0.02 3 6 0.01 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 0.01 4 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 0.01 5 1 -0.02 0.01 0.01 0.00 -0.02 -0.02 0.08 0.05 0.19 6 1 -0.02 -0.01 0.01 0.00 -0.02 0.02 0.08 -0.05 0.19 7 1 0.00 0.01 0.02 -0.03 -0.05 -0.02 -0.01 -0.06 0.01 8 1 0.00 -0.01 0.02 0.03 -0.05 0.02 -0.01 0.06 0.01 9 6 0.00 0.00 0.00 0.01 0.05 0.03 -0.03 0.14 -0.11 10 1 -0.03 0.00 0.09 0.23 -0.24 -0.39 -0.15 0.03 0.46 11 1 0.06 0.01 0.05 -0.35 -0.25 -0.19 0.32 0.09 0.26 12 6 0.00 0.00 0.00 -0.01 0.05 -0.03 -0.03 -0.14 -0.11 13 1 0.06 -0.01 0.05 0.36 -0.25 0.19 0.32 -0.09 0.26 14 1 -0.03 0.00 0.09 -0.23 -0.24 0.39 -0.15 -0.03 0.46 15 6 0.33 -0.23 0.26 0.00 0.00 0.00 0.00 0.01 -0.01 16 6 -0.13 -0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.13 0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.23 0.26 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 -0.26 0.00 -0.21 0.00 0.00 0.00 0.01 0.00 0.01 20 1 -0.22 -0.27 -0.21 0.00 -0.01 0.00 0.02 0.00 0.00 21 1 -0.22 0.27 -0.21 0.00 -0.01 0.00 0.02 0.00 0.00 22 8 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1410.3760 1442.2862 1459.1168 Red. masses -- 1.5803 2.3145 6.0533 Frc consts -- 1.8521 2.8367 7.5931 IR Inten -- 2.2312 6.3573 261.4803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.02 0.08 0.08 0.01 -0.06 0.18 2 6 0.00 -0.03 0.02 -0.02 0.08 -0.08 0.01 0.06 0.18 3 6 0.00 -0.01 0.00 -0.03 -0.05 -0.03 -0.06 -0.16 -0.06 4 6 0.00 0.01 0.00 0.03 -0.05 0.03 -0.06 0.16 -0.06 5 1 0.06 0.02 0.16 -0.05 0.07 -0.02 0.14 -0.01 -0.09 6 1 0.06 -0.02 0.16 0.05 0.07 0.02 0.14 0.01 -0.09 7 1 -0.02 -0.04 -0.01 0.11 0.24 0.07 0.01 -0.06 -0.06 8 1 -0.02 0.04 -0.01 -0.11 0.24 -0.07 0.01 0.06 -0.06 9 6 0.00 0.16 0.00 0.05 -0.11 0.17 0.00 0.00 -0.06 10 1 0.24 -0.34 -0.26 0.01 0.34 -0.30 -0.02 0.10 -0.08 11 1 -0.30 -0.32 -0.10 -0.13 0.29 -0.23 -0.04 0.18 -0.16 12 6 0.00 -0.16 0.00 -0.05 -0.11 -0.17 0.00 0.00 -0.06 13 1 -0.30 0.32 -0.10 0.13 0.29 0.23 -0.04 -0.18 -0.16 14 1 0.24 0.34 -0.26 -0.01 0.34 0.30 -0.02 -0.10 -0.08 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.38 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.38 -0.04 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.01 -0.01 -0.01 -0.02 0.00 0.01 -0.39 0.05 -0.08 21 1 -0.01 0.01 -0.01 0.02 0.00 -0.01 -0.39 -0.05 -0.08 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1542.6370 1661.4124 1689.7423 Red. masses -- 4.5738 9.6105 8.4601 Frc consts -- 6.4129 15.6298 14.2321 IR Inten -- 4.5152 35.4028 43.5730 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.23 -0.11 0.12 -0.17 0.25 -0.13 0.31 2 6 0.17 0.01 0.23 -0.11 -0.12 -0.17 -0.25 -0.13 -0.31 3 6 -0.09 0.23 -0.08 0.14 0.43 0.12 0.25 0.19 0.23 4 6 -0.09 -0.23 -0.08 0.14 -0.43 0.12 -0.25 0.19 -0.23 5 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 6 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 7 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.01 -0.30 0.04 8 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.01 -0.30 -0.04 9 6 -0.03 0.03 -0.08 0.00 0.01 0.03 0.03 -0.02 0.08 10 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.04 0.15 11 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 12 6 -0.03 -0.03 -0.08 0.00 -0.01 0.03 -0.03 -0.02 -0.08 13 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 14 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.04 -0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 -0.02 0.00 0.01 17 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 0.02 0.00 -0.01 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 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.06 -0.01 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 21 1 0.06 0.01 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2062.8730 2156.2278 2980.7961 Red. masses -- 13.1619 12.8671 1.0865 Frc consts -- 32.9999 35.2469 5.6879 IR Inten -- 1369.6696 487.3454 1.5212 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.38 0.15 0.14 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.35 -0.18 -0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.35 -0.18 0.39 14 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.38 0.15 -0.14 15 6 0.28 0.47 0.20 0.25 0.52 0.18 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.04 -0.06 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.04 -0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.28 0.47 -0.20 0.25 -0.52 0.18 0.00 0.00 0.00 19 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.03 -0.02 0.06 -0.04 0.00 0.00 0.00 21 1 0.02 0.01 -0.03 -0.02 -0.06 -0.04 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.2243 3074.1581 3075.2793 Red. masses -- 1.0933 1.0484 1.0519 Frc consts -- 5.8097 5.8375 5.8612 IR Inten -- 33.7383 14.2508 6.6238 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 10 1 -0.36 -0.15 -0.13 0.51 0.19 0.14 0.50 0.18 0.14 11 1 -0.35 0.19 0.40 -0.29 0.13 0.28 -0.30 0.13 0.29 12 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.02 -0.03 0.03 13 1 -0.35 -0.19 0.40 -0.29 -0.13 0.28 0.30 0.13 -0.29 14 1 -0.36 0.15 -0.13 0.52 -0.19 0.14 -0.50 0.18 -0.14 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 -- 3162.4810 3163.8095 3179.0042 Red. masses -- 1.0791 1.0780 1.0780 Frc consts -- 6.3587 6.3573 6.4188 IR Inten -- 104.4399 15.4991 79.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 2 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 0.01 0.00 3 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.03 0.03 -0.04 4 6 0.01 0.01 0.01 0.01 0.00 0.01 0.03 0.03 0.04 5 1 -0.10 0.68 0.07 -0.10 0.67 0.07 0.02 -0.13 -0.01 6 1 0.10 0.68 -0.07 -0.10 -0.67 0.07 -0.02 -0.13 0.01 7 1 0.07 -0.07 0.09 -0.10 0.09 -0.12 0.38 -0.35 0.46 8 1 -0.07 -0.07 -0.09 -0.10 -0.09 -0.12 -0.38 -0.35 -0.46 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 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 21 1 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 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 -- 3189.2414 3210.3482 3216.6059 Red. masses -- 1.0869 1.0814 1.0870 Frc consts -- 6.5138 6.5667 6.6263 IR Inten -- 111.6262 114.7322 177.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.17 0.02 0.00 -0.01 0.00 0.00 0.03 0.00 6 1 -0.03 -0.17 0.02 0.00 -0.01 0.00 0.00 -0.03 0.00 7 1 0.37 -0.35 0.45 -0.01 0.01 -0.01 0.02 -0.02 0.02 8 1 0.37 0.35 0.45 0.01 0.01 0.01 0.02 0.02 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 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 -0.01 0.02 -0.03 0.24 -0.41 0.52 0.24 -0.41 0.52 21 1 -0.01 -0.02 -0.03 -0.24 -0.41 -0.52 0.24 0.41 0.52 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 -- 1478.362432062.812622679.92552 X 1.00000 0.00000 0.00238 Y 0.00000 1.00000 0.00000 Z -0.00238 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05859 0.04199 0.03232 Rotational constants (GHZ): 1.22077 0.87489 0.67343 1 imaginary frequencies ignored. Zero-point vibrational energy 484715.6 (Joules/Mol) 115.84982 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.80 174.61 195.50 238.51 298.34 (Kelvin) 330.99 357.21 510.64 560.21 636.83 715.55 800.86 834.95 862.74 965.88 1006.65 1055.54 1106.00 1142.11 1173.32 1255.09 1279.82 1379.44 1403.04 1417.79 1429.33 1518.92 1528.68 1542.28 1572.86 1580.27 1583.89 1668.14 1677.10 1689.13 1696.03 1726.12 1726.41 1782.65 1862.59 1920.36 1981.66 2011.71 2027.14 2029.21 2075.13 2099.34 2219.51 2390.40 2431.16 2968.01 3102.33 4288.70 4320.96 4423.02 4424.64 4550.10 4552.01 4573.87 4588.60 4618.97 4627.97 Zero-point correction= 0.184618 (Hartree/Particle) Thermal correction to Energy= 0.194703 Thermal correction to Enthalpy= 0.195647 Thermal correction to Gibbs Free Energy= 0.148716 Sum of electronic and zero-point Energies= 0.122085 Sum of electronic and thermal Energies= 0.132170 Sum of electronic and thermal Enthalpies= 0.133114 Sum of electronic and thermal Free Energies= 0.086183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.178 39.441 98.775 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.481 Vibrational 120.400 33.479 26.856 Vibration 1 0.596 1.974 4.492 Vibration 2 0.609 1.931 3.079 Vibration 3 0.614 1.918 2.861 Vibration 4 0.624 1.885 2.483 Vibration 5 0.641 1.829 2.067 Vibration 6 0.652 1.795 1.879 Vibration 7 0.662 1.766 1.743 Vibration 8 0.731 1.565 1.144 Vibration 9 0.757 1.493 1.003 Vibration 10 0.802 1.377 0.818 Vibration 11 0.853 1.256 0.665 Vibration 12 0.912 1.125 0.531 Vibration 13 0.937 1.074 0.485 Vibration 14 0.958 1.033 0.450 Q Log10(Q) Ln(Q) Total Bot 0.393985D-68 -68.404520 -157.507228 Total V=0 0.326500D+17 16.513883 38.024621 Vib (Bot) 0.412227D-82 -82.384864 -189.698159 Vib (Bot) 1 0.350402D+01 0.544566 1.253910 Vib (Bot) 2 0.168336D+01 0.226176 0.520789 Vib (Bot) 3 0.149806D+01 0.175529 0.404170 Vib (Bot) 4 0.121731D+01 0.085402 0.196645 Vib (Bot) 5 0.958862D+00 -0.018244 -0.042008 Vib (Bot) 6 0.856135D+00 -0.067458 -0.155328 Vib (Bot) 7 0.786745D+00 -0.104166 -0.239851 Vib (Bot) 8 0.518177D+00 -0.285522 -0.657438 Vib (Bot) 9 0.461292D+00 -0.336024 -0.773725 Vib (Bot) 10 0.389749D+00 -0.409215 -0.942253 Vib (Bot) 11 0.331249D+00 -0.479846 -1.104885 Vib (Bot) 12 0.280137D+00 -0.552629 -1.272476 Vib (Bot) 13 0.262498D+00 -0.580874 -1.337512 Vib (Bot) 14 0.249113D+00 -0.603603 -1.389847 Vib (V=0) 0.341617D+03 2.533539 5.833690 Vib (V=0) 1 0.403951D+01 0.606329 1.396124 Vib (V=0) 2 0.225604D+01 0.353347 0.813612 Vib (V=0) 3 0.207930D+01 0.317917 0.732030 Vib (V=0) 4 0.181600D+01 0.259115 0.596635 Vib (V=0) 5 0.158140D+01 0.199040 0.458308 Vib (V=0) 6 0.149145D+01 0.173608 0.399747 Vib (V=0) 7 0.143218D+01 0.155999 0.359201 Vib (V=0) 8 0.122007D+01 0.086386 0.198912 Vib (V=0) 9 0.118029D+01 0.071988 0.165757 Vib (V=0) 10 0.113396D+01 0.054597 0.125715 Vib (V=0) 11 0.109977D+01 0.041302 0.095102 Vib (V=0) 12 0.107313D+01 0.030652 0.070579 Vib (V=0) 13 0.106472D+01 0.027234 0.062709 Vib (V=0) 14 0.105862D+01 0.024741 0.056967 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.102336D+07 6.010028 13.838601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000229 -0.000000216 -0.000000191 2 6 -0.000000209 0.000000256 0.000000411 3 6 0.000000167 0.000000329 -0.000000638 4 6 0.000000108 0.000000190 -0.000000308 5 1 -0.000000494 0.000000160 -0.000000470 6 1 0.000000424 0.000000329 0.000000113 7 1 0.000000464 0.000000472 -0.000000610 8 1 0.000000259 0.000000469 -0.000000649 9 6 -0.000000310 -0.000000198 0.000000019 10 1 -0.000000696 -0.000000336 0.000000088 11 1 -0.000000555 -0.000000160 -0.000000435 12 6 -0.000000433 0.000000147 -0.000000053 13 1 -0.000000670 0.000000000 -0.000000279 14 1 -0.000001111 -0.000000276 0.000000552 15 6 0.000000454 0.000001656 0.000001195 16 6 0.000000426 -0.000000426 -0.000000366 17 6 0.000000256 -0.000000104 0.000000324 18 6 0.000000217 0.000001370 -0.000000488 19 8 -0.000000208 0.000000469 0.000000345 20 1 0.000000933 0.000000344 0.000000542 21 1 0.000000270 0.000000204 -0.000000184 22 8 -0.000002514 -0.000002117 -0.000001488 23 8 0.000002994 -0.000002561 0.000002571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002994 RMS 0.000000861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003981 RMS 0.000000765 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 --- -0.06188 0.00164 0.00315 0.00656 0.00778 Eigenvalues --- 0.01099 0.01148 0.01168 0.01524 0.01619 Eigenvalues --- 0.02027 0.02053 0.02145 0.02482 0.03073 Eigenvalues --- 0.03185 0.03279 0.03343 0.03624 0.03706 Eigenvalues --- 0.03770 0.03994 0.04553 0.04880 0.05326 Eigenvalues --- 0.05665 0.06097 0.06245 0.07366 0.08004 Eigenvalues --- 0.08431 0.08854 0.10973 0.10995 0.11305 Eigenvalues --- 0.12357 0.14040 0.15772 0.16252 0.24363 Eigenvalues --- 0.26901 0.29798 0.31027 0.31582 0.31992 Eigenvalues --- 0.33338 0.34073 0.34927 0.35198 0.35759 Eigenvalues --- 0.36139 0.37114 0.37986 0.38533 0.38669 Eigenvalues --- 0.39858 0.42301 0.49664 0.52910 0.60076 Eigenvalues --- 0.66997 1.14879 1.16490 Eigenvectors required to have negative eigenvalues: R4 R8 R21 D79 R1 1 -0.56697 -0.53680 0.14699 0.13541 0.12980 R5 R9 D81 D27 D3 1 0.12927 -0.12853 -0.12240 -0.11979 0.11969 Angle between quadratic step and forces= 73.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015045 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 2.63457 0.00000 0.00000 0.00000 0.00000 2.63457 R2 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 R3 2.81429 0.00000 0.00000 0.00000 0.00000 2.81428 R4 4.11851 0.00000 0.00000 0.00001 0.00001 4.11852 R5 2.63457 0.00000 0.00000 0.00000 0.00000 2.63457 R6 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 R7 2.81428 0.00000 0.00000 0.00000 0.00000 2.81429 R8 4.11852 0.00000 0.00000 -0.00001 -0.00001 4.11851 R9 2.64031 0.00000 0.00000 0.00000 0.00000 2.64031 R10 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 R11 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 R12 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 R13 2.12881 0.00000 0.00000 0.00000 0.00000 2.12881 R14 2.87638 0.00000 0.00000 0.00000 0.00000 2.87638 R15 6.93079 0.00000 0.00000 0.00023 0.00023 6.93102 R16 2.12881 0.00000 0.00000 0.00000 0.00000 2.12881 R17 2.12305 0.00000 0.00000 0.00000 0.00000 2.12304 R18 2.80213 0.00000 0.00000 -0.00001 -0.00001 2.80212 R19 2.66979 0.00000 0.00000 -0.00001 -0.00001 2.66978 R20 2.31300 0.00000 0.00000 0.00000 0.00000 2.31300 R21 2.66882 0.00000 0.00000 0.00000 0.00000 2.66882 R22 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R23 2.80211 0.00000 0.00000 0.00001 0.00001 2.80212 R24 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R25 2.66978 0.00000 0.00000 0.00001 0.00001 2.66978 R26 2.31300 0.00000 0.00000 0.00000 0.00000 2.31300 A1 2.10008 0.00000 0.00000 -0.00001 -0.00001 2.10008 A2 2.09076 0.00000 0.00000 -0.00001 -0.00001 2.09075 A3 1.60987 0.00000 0.00000 0.00005 0.00005 1.60991 A4 2.02495 0.00000 0.00000 0.00001 0.00001 2.02496 A5 1.70496 0.00000 0.00000 0.00000 0.00000 1.70496 A6 1.74354 0.00000 0.00000 -0.00002 -0.00002 1.74352 A7 2.10007 0.00000 0.00000 0.00001 0.00001 2.10008 A8 2.09075 0.00000 0.00000 0.00001 0.00001 2.09075 A9 1.60995 0.00000 0.00000 -0.00005 -0.00005 1.60990 A10 2.02496 0.00000 0.00000 -0.00001 -0.00001 2.02495 A11 1.70496 0.00000 0.00000 0.00000 0.00000 1.70496 A12 1.74349 0.00000 0.00000 0.00003 0.00003 1.74353 A13 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 A14 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A15 2.10064 0.00000 0.00000 0.00001 0.00001 2.10064 A16 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 A17 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A18 2.10065 0.00000 0.00000 -0.00001 -0.00001 2.10064 A19 1.92389 0.00000 0.00000 0.00000 0.00000 1.92388 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.98273 0.00000 0.00000 0.00001 0.00001 1.98273 A22 1.85286 0.00000 0.00000 0.00000 0.00000 1.85286 A23 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A24 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A25 1.28572 0.00000 0.00000 -0.00003 -0.00003 1.28570 A26 1.98274 0.00000 0.00000 -0.00001 -0.00001 1.98273 A27 1.87340 0.00000 0.00000 0.00000 0.00000 1.87339 A28 1.92388 0.00000 0.00000 0.00000 0.00000 1.92388 A29 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A30 1.92037 0.00000 0.00000 0.00001 0.00001 1.92037 A31 1.85286 0.00000 0.00000 0.00000 0.00000 1.85286 A32 1.90454 0.00000 0.00000 0.00000 0.00000 1.90454 A33 2.37534 0.00000 0.00000 -0.00001 -0.00001 2.37533 A34 2.00327 0.00000 0.00000 0.00002 0.00002 2.00328 A35 1.74001 0.00000 0.00000 -0.00010 -0.00010 1.73991 A36 1.87422 0.00000 0.00000 0.00001 0.00001 1.87422 A37 1.56054 0.00000 0.00000 0.00006 0.00006 1.56060 A38 1.86813 0.00000 0.00000 0.00001 0.00001 1.86814 A39 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A40 2.19693 0.00000 0.00000 0.00001 0.00001 2.19694 A41 1.87423 0.00000 0.00000 -0.00001 -0.00001 1.87422 A42 1.73982 0.00000 0.00000 0.00012 0.00012 1.73993 A43 1.56064 0.00000 0.00000 -0.00006 -0.00006 1.56058 A44 1.86815 0.00000 0.00000 -0.00001 -0.00001 1.86814 A45 2.19694 0.00000 0.00000 0.00000 0.00000 2.19694 A46 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A47 1.90454 0.00000 0.00000 0.00000 0.00000 1.90454 A48 2.37532 0.00000 0.00000 0.00001 0.00001 2.37533 A49 2.00330 0.00000 0.00000 -0.00002 -0.00002 2.00328 A50 1.87919 0.00000 0.00000 0.00000 0.00000 1.87919 A51 0.67786 0.00000 0.00000 -0.00012 -0.00012 0.67775 D1 -2.95196 0.00000 0.00000 -0.00001 -0.00001 -2.95198 D2 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D3 0.59096 0.00000 0.00000 0.00001 0.00001 0.59097 D4 -2.72412 0.00000 0.00000 0.00002 0.00002 -2.72411 D5 -1.20226 0.00000 0.00000 0.00001 0.00001 -1.20225 D6 1.76585 0.00000 0.00000 0.00002 0.00002 1.76586 D7 -0.56546 0.00000 0.00000 -0.00009 -0.00009 -0.56555 D8 1.54266 0.00000 0.00000 -0.00009 -0.00009 1.54257 D9 -2.72987 0.00000 0.00000 -0.00009 -0.00009 -2.72996 D10 2.96077 0.00000 0.00000 -0.00007 -0.00007 2.96070 D11 -1.21429 0.00000 0.00000 -0.00007 -0.00007 -1.21436 D12 0.79636 0.00000 0.00000 -0.00007 -0.00007 0.79629 D13 1.15143 0.00000 0.00000 -0.00005 -0.00005 1.15138 D14 -3.02363 0.00000 0.00000 -0.00006 -0.00006 -3.02368 D15 -1.01297 0.00000 0.00000 -0.00006 -0.00006 -1.01303 D16 1.03844 0.00000 0.00000 -0.00023 -0.00023 1.03821 D17 2.98274 0.00000 0.00000 -0.00020 -0.00020 2.98254 D18 -1.18960 0.00000 0.00000 -0.00020 -0.00020 -1.18980 D19 -3.13276 0.00000 0.00000 -0.00023 -0.00023 -3.13299 D20 -1.18846 0.00000 0.00000 -0.00019 -0.00019 -1.18865 D21 0.92239 0.00000 0.00000 -0.00020 -0.00020 0.92219 D22 -1.06936 0.00000 0.00000 -0.00023 -0.00023 -1.06959 D23 0.87494 0.00000 0.00000 -0.00019 -0.00019 0.87475 D24 2.98579 0.00000 0.00000 -0.00020 -0.00020 2.98559 D25 2.95199 0.00000 0.00000 -0.00001 -0.00001 2.95197 D26 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01614 D27 -0.59097 0.00000 0.00000 0.00000 0.00000 -0.59097 D28 2.72410 0.00000 0.00000 0.00001 0.00001 2.72411 D29 1.20224 0.00000 0.00000 0.00001 0.00001 1.20225 D30 -1.76588 0.00000 0.00000 0.00002 0.00002 -1.76586 D31 2.73003 0.00000 0.00000 -0.00008 -0.00008 2.72995 D32 -1.54250 0.00000 0.00000 -0.00008 -0.00008 -1.54258 D33 0.56562 0.00000 0.00000 -0.00008 -0.00008 0.56554 D34 -0.79624 0.00000 0.00000 -0.00007 -0.00007 -0.79630 D35 1.21442 0.00000 0.00000 -0.00007 -0.00007 1.21435 D36 -2.96065 0.00000 0.00000 -0.00007 -0.00007 -2.96072 D37 1.01307 0.00000 0.00000 -0.00005 -0.00005 1.01302 D38 3.02372 0.00000 0.00000 -0.00005 -0.00005 3.02367 D39 -1.15135 0.00000 0.00000 -0.00004 -0.00004 -1.15139 D40 -2.98238 0.00000 0.00000 -0.00020 -0.00020 -2.98259 D41 -1.03803 0.00000 0.00000 -0.00023 -0.00023 -1.03826 D42 1.18995 0.00000 0.00000 -0.00020 -0.00020 1.18975 D43 1.18880 0.00000 0.00000 -0.00020 -0.00020 1.18860 D44 3.13316 0.00000 0.00000 -0.00023 -0.00023 3.13293 D45 -0.92204 0.00000 0.00000 -0.00020 -0.00020 -0.92224 D46 -0.87459 0.00000 0.00000 -0.00020 -0.00020 -0.87479 D47 1.06977 0.00000 0.00000 -0.00023 -0.00023 1.06953 D48 -2.98544 0.00000 0.00000 -0.00020 -0.00020 -2.98564 D49 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D50 -2.96873 0.00000 0.00000 0.00003 0.00003 -2.96870 D51 2.96868 0.00000 0.00000 0.00003 0.00003 2.96871 D52 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D53 -0.46069 0.00000 0.00000 -0.00001 -0.00001 -0.46069 D54 -2.48425 0.00000 0.00000 -0.00001 -0.00001 -2.48426 D55 1.73934 0.00000 0.00000 0.00000 0.00000 1.73933 D56 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00001 D57 -2.09014 0.00000 0.00000 0.00012 0.00012 -2.09002 D58 2.16621 0.00000 0.00000 0.00012 0.00012 2.16633 D59 -2.16642 0.00000 0.00000 0.00012 0.00012 -2.16631 D60 2.02673 0.00000 0.00000 0.00012 0.00012 2.02685 D61 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00001 D62 2.08992 0.00000 0.00000 0.00012 0.00012 2.09004 D63 -0.00011 0.00000 0.00000 0.00013 0.00013 0.00001 D64 -2.02695 0.00000 0.00000 0.00012 0.00012 -2.02683 D65 -1.70804 0.00000 0.00000 -0.00024 -0.00024 -1.70827 D66 1.93682 0.00000 0.00000 -0.00006 -0.00006 1.93676 D67 -0.01231 0.00000 0.00000 -0.00003 -0.00003 -0.01234 D68 -2.68663 0.00000 0.00000 -0.00005 -0.00005 -2.68669 D69 -1.21425 0.00000 0.00000 -0.00005 -0.00005 -1.21431 D70 3.11980 0.00000 0.00000 -0.00002 -0.00002 3.11978 D71 0.44548 0.00000 0.00000 -0.00005 -0.00005 0.44543 D72 0.01998 0.00000 0.00000 0.00001 0.00001 0.01999 D73 -3.11437 0.00000 0.00000 0.00001 0.00001 -3.11436 D74 -0.00023 0.00000 0.00000 0.00026 0.00026 0.00003 D75 -1.85514 0.00000 0.00000 0.00014 0.00014 -1.85500 D76 1.78553 0.00000 0.00000 0.00018 0.00018 1.78571 D77 1.85488 0.00000 0.00000 0.00016 0.00016 1.85504 D78 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D79 -2.64254 0.00000 0.00000 0.00007 0.00007 -2.64247 D80 -1.78585 0.00000 0.00000 0.00018 0.00018 -1.78566 D81 2.64243 0.00000 0.00000 0.00006 0.00006 2.64249 D82 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D83 -1.21968 0.00000 0.00000 -0.00004 -0.00004 -1.21972 D84 2.48231 0.00000 0.00000 -0.00007 -0.00007 2.48224 D85 -1.93671 0.00000 0.00000 -0.00006 -0.00006 -1.93678 D86 1.21434 0.00000 0.00000 -0.00005 -0.00005 1.21429 D87 0.01236 0.00000 0.00000 -0.00003 -0.00003 0.01233 D88 -3.11977 0.00000 0.00000 -0.00001 -0.00001 -3.11978 D89 2.68673 0.00000 0.00000 -0.00006 -0.00006 2.68667 D90 -0.44540 0.00000 0.00000 -0.00005 -0.00005 -0.44545 D91 -0.02000 0.00000 0.00000 0.00001 0.00001 -0.01999 D92 3.11437 0.00000 0.00000 0.00000 0.00000 3.11437 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-1.666855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1025 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4893 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1794 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3942 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1025 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4893 -DE/DX = 0.0 ! ! R8 R(2,16) 2.1794 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1005 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1005 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1235 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1265 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(10,20) 3.6676 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1265 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1235 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4828 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4128 -DE/DX = 0.0 ! ! R20 R(15,22) 1.224 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4123 -DE/DX = 0.0 ! ! R22 R(16,20) 1.094 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4828 -DE/DX = 0.0 ! ! R24 R(17,21) 1.094 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4128 -DE/DX = 0.0 ! ! R26 R(18,23) 1.224 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.3259 -DE/DX = 0.0 ! ! A2 A(4,1,12) 119.7918 -DE/DX = 0.0 ! ! A3 A(4,1,17) 92.2385 -DE/DX = 0.0 ! ! A4 A(5,1,12) 116.0209 -DE/DX = 0.0 ! ! A5 A(5,1,17) 97.6873 -DE/DX = 0.0 ! ! A6 A(12,1,17) 99.8975 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.3253 -DE/DX = 0.0 ! ! A8 A(3,2,9) 119.7909 -DE/DX = 0.0 ! ! A9 A(3,2,16) 92.2434 -DE/DX = 0.0 ! ! A10 A(6,2,9) 116.0217 -DE/DX = 0.0 ! ! A11 A(6,2,16) 97.6868 -DE/DX = 0.0 ! ! A12 A(9,2,16) 99.8947 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1965 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.6875 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.3577 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1963 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.687 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.3582 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.2305 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.3376 -DE/DX = 0.0 ! ! A21 A(2,9,12) 113.6018 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.1611 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0293 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1716 -DE/DX = 0.0 ! ! A25 A(9,10,20) 73.6666 -DE/DX = 0.0 ! ! A26 A(1,12,9) 113.6024 -DE/DX = 0.0 ! ! A27 A(1,12,13) 107.3377 -DE/DX = 0.0 ! ! A28 A(1,12,14) 110.2303 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.1715 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.0289 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.1612 -DE/DX = 0.0 ! ! A32 A(16,15,19) 109.1221 -DE/DX = 0.0 ! ! A33 A(16,15,22) 136.0972 -DE/DX = 0.0 ! ! A34 A(19,15,22) 114.7789 -DE/DX = 0.0 ! ! A35 A(2,16,15) 99.6952 -DE/DX = 0.0 ! ! A36 A(2,16,17) 107.3847 -DE/DX = 0.0 ! ! A37 A(2,16,20) 89.4125 -DE/DX = 0.0 ! ! A38 A(15,16,17) 107.0359 -DE/DX = 0.0 ! ! A39 A(15,16,20) 120.5663 -DE/DX = 0.0 ! ! A40 A(17,16,20) 125.8751 -DE/DX = 0.0 ! ! A41 A(1,17,16) 107.3853 -DE/DX = 0.0 ! ! A42 A(1,17,18) 99.6842 -DE/DX = 0.0 ! ! A43 A(1,17,21) 89.4183 -DE/DX = 0.0 ! ! A44 A(16,17,18) 107.0369 -DE/DX = 0.0 ! ! A45 A(16,17,21) 125.8756 -DE/DX = 0.0 ! ! A46 A(18,17,21) 120.5663 -DE/DX = 0.0 ! ! A47 A(17,18,19) 109.122 -DE/DX = 0.0 ! ! A48 A(17,18,23) 136.0957 -DE/DX = 0.0 ! ! A49 A(19,18,23) 114.7804 -DE/DX = 0.0 ! ! A50 A(15,19,18) 107.6698 -DE/DX = 0.0 ! ! A51 A(10,20,16) 38.8387 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.135 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.9248 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 33.8595 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -156.0806 -DE/DX = 0.0 ! ! D5 D(17,1,4,3) -68.8843 -DE/DX = 0.0 ! ! D6 D(17,1,4,8) 101.1755 -DE/DX = 0.0 ! ! D7 D(4,1,12,9) -32.3987 -DE/DX = 0.0 ! ! D8 D(4,1,12,13) 88.3879 -DE/DX = 0.0 ! ! D9 D(4,1,12,14) -156.4101 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) 169.6396 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -69.5738 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 45.6282 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 65.9723 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -173.2411 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -58.0391 -DE/DX = 0.0 ! ! D16 D(4,1,17,16) 59.498 -DE/DX = 0.0 ! ! D17 D(4,1,17,18) 170.8983 -DE/DX = 0.0 ! ! D18 D(4,1,17,21) -68.159 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) -179.4937 -DE/DX = 0.0 ! ! D20 D(5,1,17,18) -68.0935 -DE/DX = 0.0 ! ! D21 D(5,1,17,21) 52.8493 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -61.27 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 50.1303 -DE/DX = 0.0 ! ! D24 D(12,1,17,21) 171.073 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 169.1363 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) -0.9244 -DE/DX = 0.0 ! ! D27 D(9,2,3,4) -33.86 -DE/DX = 0.0 ! ! D28 D(9,2,3,7) 156.0792 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 68.8834 -DE/DX = 0.0 ! ! D30 D(16,2,3,7) -101.1774 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) 156.4193 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) -88.3788 -DE/DX = 0.0 ! ! D33 D(3,2,9,12) 32.4075 -DE/DX = 0.0 ! ! D34 D(6,2,9,10) -45.621 -DE/DX = 0.0 ! ! D35 D(6,2,9,11) 69.5809 -DE/DX = 0.0 ! ! D36 D(6,2,9,12) -169.6328 -DE/DX = 0.0 ! ! D37 D(16,2,9,10) 58.0445 -DE/DX = 0.0 ! ! D38 D(16,2,9,11) 173.2464 -DE/DX = 0.0 ! ! D39 D(16,2,9,12) -65.9673 -DE/DX = 0.0 ! ! D40 D(3,2,16,15) -170.878 -DE/DX = 0.0 ! ! D41 D(3,2,16,17) -59.4746 -DE/DX = 0.0 ! ! D42 D(3,2,16,20) 68.1794 -DE/DX = 0.0 ! ! D43 D(6,2,16,15) 68.1135 -DE/DX = 0.0 ! ! D44 D(6,2,16,17) 179.5169 -DE/DX = 0.0 ! ! D45 D(6,2,16,20) -52.8291 -DE/DX = 0.0 ! ! D46 D(9,2,16,15) -50.1104 -DE/DX = 0.0 ! ! D47 D(9,2,16,17) 61.293 -DE/DX = 0.0 ! ! D48 D(9,2,16,20) -171.0529 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) -0.0019 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -170.0956 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 170.0929 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) -0.0008 -DE/DX = 0.0 ! ! D53 D(2,9,10,20) -26.3954 -DE/DX = 0.0 ! ! D54 D(11,9,10,20) -142.3373 -DE/DX = 0.0 ! ! D55 D(12,9,10,20) 99.6567 -DE/DX = 0.0 ! ! D56 D(2,9,12,1) -0.0061 -DE/DX = 0.0 ! ! D57 D(2,9,12,13) -119.7563 -DE/DX = 0.0 ! ! D58 D(2,9,12,14) 124.1145 -DE/DX = 0.0 ! ! D59 D(10,9,12,1) -124.1269 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.1229 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0064 -DE/DX = 0.0 ! ! D62 D(11,9,12,1) 119.7436 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0065 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.1358 -DE/DX = 0.0 ! ! D65 D(9,10,20,16) -97.8633 -DE/DX = 0.0 ! ! D66 D(19,15,16,2) 110.9715 -DE/DX = 0.0 ! ! D67 D(19,15,16,17) -0.7056 -DE/DX = 0.0 ! ! D68 D(19,15,16,20) -153.9326 -DE/DX = 0.0 ! ! D69 D(22,15,16,2) -69.5715 -DE/DX = 0.0 ! ! D70 D(22,15,16,17) 178.7514 -DE/DX = 0.0 ! ! D71 D(22,15,16,20) 25.5243 -DE/DX = 0.0 ! ! D72 D(16,15,19,18) 1.1449 -DE/DX = 0.0 ! ! D73 D(22,15,19,18) -178.4404 -DE/DX = 0.0 ! ! D74 D(2,16,17,1) -0.0133 -DE/DX = 0.0 ! ! D75 D(2,16,17,18) -106.2917 -DE/DX = 0.0 ! ! D76 D(2,16,17,21) 102.3033 -DE/DX = 0.0 ! ! D77 D(15,16,17,1) 106.2768 -DE/DX = 0.0 ! ! D78 D(15,16,17,18) -0.0015 -DE/DX = 0.0 ! ! D79 D(15,16,17,21) -151.4066 -DE/DX = 0.0 ! ! D80 D(20,16,17,1) -102.3215 -DE/DX = 0.0 ! ! D81 D(20,16,17,18) 151.4002 -DE/DX = 0.0 ! ! D82 D(20,16,17,21) -0.0049 -DE/DX = 0.0 ! ! D83 D(15,16,20,10) -69.8824 -DE/DX = 0.0 ! ! D84 D(17,16,20,10) 142.226 -DE/DX = 0.0 ! ! D85 D(1,17,18,19) -110.9655 -DE/DX = 0.0 ! ! D86 D(1,17,18,23) 69.5767 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) 0.7082 -DE/DX = 0.0 ! ! D88 D(16,17,18,23) -178.7496 -DE/DX = 0.0 ! ! D89 D(21,17,18,19) 153.9385 -DE/DX = 0.0 ! ! D90 D(21,17,18,23) -25.5193 -DE/DX = 0.0 ! ! D91 D(17,18,19,15) -1.1459 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 1 11:55:34 2013.