Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81380/Gau-31016.inp" -scrdir="/home/scan-user-1/run/81380/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31017. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 25-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5490718.cx1b/rwf --------------------------------------------------------- # opt=(calcfc,qst3) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -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 -1.06152 1.29716 0.09638 C -1.06101 -1.29727 0.09758 C -0.96691 -0.66909 1.47073 C -0.96716 0.6702 1.47013 H -1.0357 2.38902 0.1293 H -1.0347 -2.38909 0.13153 H -0.90735 -1.27747 2.36862 H -0.90789 1.27939 2.36749 C -2.35996 -0.77908 -0.58316 H -2.41969 -1.17218 -1.60529 H -3.22669 -1.16824 -0.04035 C -2.36008 0.77775 -0.58427 H -3.22717 1.16755 -0.04254 H -2.41924 1.16939 -1.60701 C 1.48007 -1.14864 -0.18056 C 0.12738 -0.7698 -0.76373 C 0.12722 0.7695 -0.76422 C 1.47964 1.14887 -0.18072 O 2.20567 0.00024 0.11273 H 0.06209 -1.1976 -1.77053 H 0.06234 1.19661 -1.77133 O 1.92448 -2.24075 0.02916 O 1.92335 2.24115 0.02949 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06152 1.29716 0.09638 C -1.06101 -1.29727 0.09758 C -0.96691 -0.66909 1.47073 C -0.96716 0.6702 1.47013 H -1.0357 2.38902 0.1293 H -1.0347 -2.38909 0.13153 H -0.90735 -1.27747 2.36862 H -0.90789 1.27939 2.36749 C -2.35996 -0.77908 -0.58316 H -2.41969 -1.17218 -1.60529 H -3.22669 -1.16824 -0.04035 C -2.36008 0.77775 -0.58427 H -3.22717 1.16755 -0.04254 H -2.41924 1.16939 -1.60701 C 0.96192 -0.94499 0.29497 C 0.51635 -0.92515 -1.15915 C 0.61466 0.55492 -1.57045 C 1.10809 1.26422 -0.31872 O 1.30154 0.34017 0.70173 H 1.19276 -1.57282 -1.7283 H 1.34601 0.72934 -2.3677 O 1.03321 -1.87793 1.04244 O 1.31769 2.4318 -0.15452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.513 1.3434 1.513 calculate D2E/DX2 analyti! ! R2 R(1,5) 1.0927 1.0879 1.0927 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.5554 1.5121 1.5554 calculate D2E/DX2 analyti! ! R4 R(1,17) 2.4777 5.2207 1.5595 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.5129 1.3434 1.5129 calculate D2E/DX2 analyti! ! R6 R(2,6) 1.0927 1.0879 1.0927 calculate D2E/DX2 analyti! ! R7 R(2,9) 1.5554 1.5121 1.5554 calculate D2E/DX2 analyti! ! R8 R(2,16) 2.0508 5.4021 1.5596 calculate D2E/DX2 analyti! ! R9 R(3,4) 1.3393 1.4672 1.3393 calculate D2E/DX2 analyti! ! R10 R(3,7) 1.0862 1.0877 1.0862 calculate D2E/DX2 analyti! ! R11 R(4,8) 1.0862 1.0877 1.0862 calculate D2E/DX2 analyti! ! R12 R(9,10) 1.0967 1.0964 1.0967 calculate D2E/DX2 analyti! ! R13 R(9,11) 1.0942 1.1037 1.0942 calculate D2E/DX2 analyti! ! R14 R(9,12) 1.5568 1.5399 1.5568 calculate D2E/DX2 analyti! ! R15 R(10,20) 3.6367 2.2927 2.4874 calculate D2E/DX2 analyti! ! R16 R(12,13) 1.0942 1.0964 1.0942 calculate D2E/DX2 analyti! ! R17 R(12,14) 1.0968 1.1037 1.0968 calculate D2E/DX2 analyti! ! R18 R(15,16) 1.521 1.4915 1.521 calculate D2E/DX2 analyti! ! R19 R(15,19) 1.3901 1.3939 1.3901 calculate D2E/DX2 analyti! ! R20 R(15,22) 1.1976 1.1977 1.1976 calculate D2E/DX2 analyti! ! R21 R(16,17) 1.5393 1.3357 1.5393 calculate D2E/DX2 analyti! ! R22 R(16,20) 1.0959 1.0822 1.0959 calculate D2E/DX2 analyti! ! R23 R(17,18) 1.521 1.4915 1.521 calculate D2E/DX2 analyti! ! R24 R(17,21) 1.0959 1.0822 1.0959 calculate D2E/DX2 analyti! ! R25 R(18,19) 1.3902 1.3939 1.3902 calculate D2E/DX2 analyti! ! R26 R(18,23) 1.1976 1.1978 1.1976 calculate D2E/DX2 analyti! ! A1 A(4,1,5) 112.6596 120.7962 112.6596 calculate D2E/DX2 analyti! ! A2 A(4,1,12) 108.1204 120.411 108.1204 calculate D2E/DX2 analyti! ! A3 A(4,1,17) 116.3914 149.3514 108.2583 calculate D2E/DX2 analyti! ! A4 A(5,1,12) 111.5058 118.6703 111.5058 calculate D2E/DX2 analyti! ! A5 A(5,1,17) 107.6757 89.3597 109.6763 calculate D2E/DX2 analyti! ! A6 A(12,1,17) 99.8091 30.7696 106.3736 calculate D2E/DX2 analyti! ! A7 A(3,2,6) 112.6555 120.7962 112.6555 calculate D2E/DX2 analyti! ! A8 A(3,2,9) 108.1101 120.411 108.1101 calculate D2E/DX2 analyti! ! A9 A(3,2,16) 115.6577 131.4418 108.2654 calculate D2E/DX2 analyti! ! A10 A(6,2,9) 111.5063 118.6703 111.5063 calculate D2E/DX2 analyti! ! A11 A(6,2,16) 100.4761 107.1677 109.6792 calculate D2E/DX2 analyti! ! A12 A(9,2,16) 108.2811 15.8565 106.3781 calculate D2E/DX2 analyti! ! A13 A(2,3,4) 114.5056 120.7208 114.5056 calculate D2E/DX2 analyti! ! A14 A(2,3,7) 121.4057 120.7196 121.4057 calculate D2E/DX2 analyti! ! A15 A(4,3,7) 124.0886 118.5486 124.0886 calculate D2E/DX2 analyti! ! A16 A(1,4,3) 114.5069 120.7208 114.5069 calculate D2E/DX2 analyti! ! A17 A(1,4,8) 121.4061 120.7196 121.4061 calculate D2E/DX2 analyti! ! A18 A(3,4,8) 124.0869 118.5486 124.0869 calculate D2E/DX2 analyti! ! A19 A(2,9,10) 109.5092 110.8744 109.5092 calculate D2E/DX2 analyti! ! A20 A(2,9,11) 109.0204 108.429 109.0204 calculate D2E/DX2 analyti! ! A21 A(2,9,12) 109.4832 111.9238 109.4832 calculate D2E/DX2 analyti! ! A22 A(10,9,11) 106.9609 105.9477 106.9609 calculate D2E/DX2 analyti! ! A23 A(10,9,12) 110.9628 109.9409 110.9628 calculate D2E/DX2 analyti! ! A24 A(11,9,12) 110.8512 109.5299 110.8512 calculate D2E/DX2 analyti! ! A25 A(9,10,20) 90.9694 122.1292 90.6442 calculate D2E/DX2 analyti! ! A26 A(1,12,9) 109.4849 111.9238 109.4849 calculate D2E/DX2 analyti! ! A27 A(1,12,13) 109.0243 110.8744 109.0243 calculate D2E/DX2 analyti! ! A28 A(1,12,14) 109.5031 108.429 109.5031 calculate D2E/DX2 analyti! ! A29 A(9,12,13) 110.8516 109.9409 110.8516 calculate D2E/DX2 analyti! ! A30 A(9,12,14) 110.9624 109.5299 110.9624 calculate D2E/DX2 analyti! ! A31 A(13,12,14) 106.9615 105.9477 106.9615 calculate D2E/DX2 analyti! ! A32 A(16,15,19) 109.8317 107.5402 109.8317 calculate D2E/DX2 analyti! ! A33 A(16,15,22) 128.6322 129.7575 128.6322 calculate D2E/DX2 analyti! ! A34 A(19,15,22) 121.5357 122.7022 121.5357 calculate D2E/DX2 analyti! ! A35 A(2,16,15) 68.7215 142.2719 112.4384 calculate D2E/DX2 analyti! ! A36 A(2,16,17) 112.7881 109.5529 109.7735 calculate D2E/DX2 analyti! ! A37 A(2,16,20) 133.2947 20.3176 109.266 calculate D2E/DX2 analyti! ! A38 A(15,16,17) 104.4357 108.1405 104.4357 calculate D2E/DX2 analyti! ! A39 A(15,16,20) 107.939 122.0388 107.939 calculate D2E/DX2 analyti! ! A40 A(17,16,20) 112.9593 129.8208 112.9593 calculate D2E/DX2 analyti! ! A41 A(1,17,16) 93.7314 86.7117 109.7702 calculate D2E/DX2 analyti! ! A42 A(1,17,18) 61.7134 164.693 112.4369 calculate D2E/DX2 analyti! ! A43 A(1,17,21) 153.2834 43.2488 109.2772 calculate D2E/DX2 analyti! ! A44 A(16,17,18) 104.4308 108.1402 104.4308 calculate D2E/DX2 analyti! ! A45 A(16,17,21) 112.9577 129.8208 112.9577 calculate D2E/DX2 analyti! ! A46 A(18,17,21) 107.9383 122.039 107.9383 calculate D2E/DX2 analyti! ! A47 A(17,18,19) 109.8322 107.5405 109.8322 calculate D2E/DX2 analyti! ! A48 A(17,18,23) 128.6298 129.7561 128.6298 calculate D2E/DX2 analyti! ! A49 A(19,18,23) 121.5375 122.7034 121.5375 calculate D2E/DX2 analyti! ! A50 A(15,19,18) 111.452 108.6386 111.452 calculate D2E/DX2 analyti! ! A51 A(10,20,16) 45.9097 162.4539 89.6804 calculate D2E/DX2 analyti! ! D1 D(5,1,4,3) -178.6545 -177.8472 -178.6545 calculate D2E/DX2 analyti! ! D2 D(5,1,4,8) 1.4817 0.9276 1.4817 calculate D2E/DX2 analyti! ! D3 D(12,1,4,3) 57.6617 -1.9253 57.6617 calculate D2E/DX2 analyti! ! D4 D(12,1,4,8) -122.2022 176.8495 -122.2022 calculate D2E/DX2 analyti! ! D5 D(17,1,4,3) -53.592 13.5271 -57.1916 calculate D2E/DX2 analyti! ! D6 D(17,1,4,8) 126.5442 -167.6981 122.9445 calculate D2E/DX2 analyti! ! D7 D(4,1,12,9) -54.6195 30.0189 -54.6195 calculate D2E/DX2 analyti! ! D8 D(4,1,12,13) 66.8057 153.1769 66.8057 calculate D2E/DX2 analyti! ! D9 D(4,1,12,14) -176.4835 -90.9086 -176.4835 calculate D2E/DX2 analyti! ! D10 D(5,1,12,9) -178.9964 -153.9735 -178.9964 calculate D2E/DX2 analyti! ! D11 D(5,1,12,13) -57.5713 -30.8155 -57.5713 calculate D2E/DX2 analyti! ! D12 D(5,1,12,14) 59.1395 85.099 59.1395 calculate D2E/DX2 analyti! ! D13 D(17,1,12,9) 67.4681 -134.5849 61.4675 calculate D2E/DX2 analyti! ! D14 D(17,1,12,13) -171.1068 -11.4269 -177.1073 calculate D2E/DX2 analyti! ! D15 D(17,1,12,14) -54.3959 104.4876 -60.3965 calculate D2E/DX2 analyti! ! D16 D(4,1,17,16) 41.8357 -9.8272 54.3669 calculate D2E/DX2 analyti! ! D17 D(4,1,17,18) -62.5536 -176.0903 -61.4138 calculate D2E/DX2 analyti! ! D18 D(4,1,17,21) -135.6217 165.9337 178.7562 calculate D2E/DX2 analyti! ! D19 D(5,1,17,16) 169.3905 179.9268 177.6522 calculate D2E/DX2 analyti! ! D20 D(5,1,17,18) 65.0012 13.6637 61.8715 calculate D2E/DX2 analyti! ! D21 D(5,1,17,21) -8.0668 -4.3122 -57.9585 calculate D2E/DX2 analyti! ! D22 D(12,1,17,16) -74.1499 16.862 -61.6274 calculate D2E/DX2 analyti! ! D23 D(12,1,17,18) -178.5393 -149.401 -177.408 calculate D2E/DX2 analyti! ! D24 D(12,1,17,21) 108.3927 -167.377 62.762 calculate D2E/DX2 analyti! ! D25 D(6,2,3,4) 178.6501 -177.8472 178.6501 calculate D2E/DX2 analyti! ! D26 D(6,2,3,7) -1.4812 0.9276 -1.4812 calculate D2E/DX2 analyti! ! D27 D(9,2,3,4) -57.6757 -1.9253 -57.6757 calculate D2E/DX2 analyti! ! D28 D(9,2,3,7) 122.193 176.8495 122.193 calculate D2E/DX2 analyti! ! D29 D(16,2,3,4) 63.8735 12.2103 57.1813 calculate D2E/DX2 analyti! ! D30 D(16,2,3,7) -116.2578 -169.0149 -122.95 calculate D2E/DX2 analyti! ! D31 D(3,2,9,10) 176.5323 153.1769 176.5323 calculate D2E/DX2 analyti! ! D32 D(3,2,9,11) -66.7563 -90.9086 -66.7563 calculate D2E/DX2 analyti! ! D33 D(3,2,9,12) 54.665 30.0189 54.665 calculate D2E/DX2 analyti! ! D34 D(6,2,9,10) -59.1028 -30.8155 -59.1028 calculate D2E/DX2 analyti! ! D35 D(6,2,9,11) 57.6086 85.099 57.6086 calculate D2E/DX2 analyti! ! D36 D(6,2,9,12) 179.0299 -153.9735 179.0299 calculate D2E/DX2 analyti! ! D37 D(16,2,9,10) 50.53 15.2464 60.4398 calculate D2E/DX2 analyti! ! D38 D(16,2,9,11) 167.2414 131.1609 177.1513 calculate D2E/DX2 analyti! ! D39 D(16,2,9,12) -71.3373 -107.9116 -61.4275 calculate D2E/DX2 analyti! ! D40 D(3,2,16,15) 30.5472 168.2331 61.4481 calculate D2E/DX2 analyti! ! D41 D(3,2,16,17) -66.724 -9.2025 -54.3416 calculate D2E/DX2 analyti! ! D42 D(3,2,16,20) 125.55 174.4543 -178.7276 calculate D2E/DX2 analyti! ! D43 D(6,2,16,15) -91.0128 -2.7337 -61.8386 calculate D2E/DX2 analyti! ! D44 D(6,2,16,17) 171.716 179.8307 -177.6283 calculate D2E/DX2 analyti! ! D45 D(6,2,16,20) 3.99 3.4875 57.9857 calculate D2E/DX2 analyti! ! D46 D(9,2,16,15) 152.0046 -141.3372 177.4361 calculate D2E/DX2 analyti! ! D47 D(9,2,16,17) 54.7334 41.2272 61.6464 calculate D2E/DX2 analyti! ! D48 D(9,2,16,20) -112.9925 -135.116 -62.7396 calculate D2E/DX2 analyti! ! D49 D(2,3,4,1) 0.0009 -13.7754 0.0009 calculate D2E/DX2 analyti! ! D50 D(2,3,4,8) 179.8606 167.4236 179.8606 calculate D2E/DX2 analyti! ! D51 D(7,3,4,1) -179.8638 167.4236 -179.8638 calculate D2E/DX2 analyti! ! D52 D(7,3,4,8) -0.0041 -11.3774 -0.0041 calculate D2E/DX2 analyti! ! D53 D(2,9,10,20) -24.5696 -176.2573 -30.5931 calculate D2E/DX2 analyti! ! D54 D(11,9,10,20) -142.5737 66.3006 -148.5972 calculate D2E/DX2 analyti! ! D55 D(12,9,10,20) 96.4054 -51.9631 90.3819 calculate D2E/DX2 analyti! ! D56 D(2,9,12,1) -0.028 -42.129 -0.028 calculate D2E/DX2 analyti! ! D57 D(2,9,12,13) -120.3443 -165.8133 -120.3443 calculate D2E/DX2 analyti! ! D58 D(2,9,12,14) 120.9556 78.1585 120.9556 calculate D2E/DX2 analyti! ! D59 D(10,9,12,1) -121.0184 -165.8133 -121.0184 calculate D2E/DX2 analyti! ! D60 D(10,9,12,13) 118.6653 70.5025 118.6653 calculate D2E/DX2 analyti! ! D61 D(10,9,12,14) -0.0347 -45.5258 -0.0347 calculate D2E/DX2 analyti! ! D62 D(11,9,12,1) 120.2821 78.1585 120.2821 calculate D2E/DX2 analyti! ! D63 D(11,9,12,13) -0.0341 -45.5258 -0.0341 calculate D2E/DX2 analyti! ! D64 D(11,9,12,14) -118.7342 -161.5541 -118.7342 calculate D2E/DX2 analyti! ! D65 D(9,10,20,16) -25.071 36.8626 -1.9768 calculate D2E/DX2 analyti! ! D66 D(19,15,16,2) -109.9762 -177.4546 -119.7338 calculate D2E/DX2 analyti! ! D67 D(19,15,16,17) -0.7706 0.0025 -0.7706 calculate D2E/DX2 analyti! ! D68 D(19,15,16,20) 119.6747 -179.9987 119.6747 calculate D2E/DX2 analyti! ! D69 D(22,15,16,2) 69.789 2.543 60.0314 calculate D2E/DX2 analyti! ! D70 D(22,15,16,17) 178.9947 -179.9999 178.9947 calculate D2E/DX2 analyti! ! D71 D(22,15,16,20) -60.5601 -0.0011 -60.5601 calculate D2E/DX2 analyti! ! D72 D(16,15,19,18) 1.352 0.0005 1.352 calculate D2E/DX2 analyti! ! D73 D(22,15,19,18) -178.4328 -179.9973 -178.4328 calculate D2E/DX2 analyti! ! D74 D(2,16,17,1) 10.8869 2.1272 -0.0174 calculate D2E/DX2 analyti! ! D75 D(2,16,17,18) 72.6201 178.3448 120.7316 calculate D2E/DX2 analyti! ! D76 D(2,16,17,21) -170.3543 -1.6537 -122.2428 calculate D2E/DX2 analyti! ! D77 D(15,16,17,1) -61.7568 -176.2218 -120.7726 calculate D2E/DX2 analyti! ! D78 D(15,16,17,18) -0.0236 -0.0042 -0.0236 calculate D2E/DX2 analyti! ! D79 D(15,16,17,21) 117.002 179.9973 117.002 calculate D2E/DX2 analyti! ! D80 D(20,16,17,1) -178.7871 3.7795 122.1972 calculate D2E/DX2 analyti! ! D81 D(20,16,17,18) -117.0538 179.9971 -117.0538 calculate D2E/DX2 analyti! ! D82 D(20,16,17,21) -0.0282 -0.0014 -0.0282 calculate D2E/DX2 analyti! ! D83 D(15,16,20,10) 133.9678 166.09 155.5621 calculate D2E/DX2 analyti! ! D84 D(17,16,20,10) -111.0887 -13.9114 -89.4944 calculate D2E/DX2 analyti! ! D85 D(1,17,18,19) 87.247 165.5583 119.7667 calculate D2E/DX2 analyti! ! D86 D(1,17,18,23) -92.4938 -14.4493 -59.9741 calculate D2E/DX2 analyti! ! D87 D(16,17,18,19) 0.8112 0.0046 0.8112 calculate D2E/DX2 analyti! ! D88 D(16,17,18,23) -178.9296 179.997 -178.9296 calculate D2E/DX2 analyti! ! D89 D(21,17,18,19) -119.6292 -179.9967 -119.6292 calculate D2E/DX2 analyti! ! D90 D(21,17,18,23) 60.6299 -0.0044 60.6299 calculate D2E/DX2 analyti! ! D91 D(17,18,19,15) -1.3683 -0.003 -1.3683 calculate D2E/DX2 analyti! ! D92 D(23,18,19,15) 178.3941 -179.996 178.3941 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061518 1.297157 0.096384 2 6 0 -1.061008 -1.297266 0.097583 3 6 0 -0.966911 -0.669088 1.470730 4 6 0 -0.967162 0.670200 1.470126 5 1 0 -1.035698 2.389024 0.129297 6 1 0 -1.034698 -2.389093 0.131527 7 1 0 -0.907352 -1.277472 2.368617 8 1 0 -0.907894 1.279387 2.367485 9 6 0 -2.359963 -0.779081 -0.583162 10 1 0 -2.419685 -1.172184 -1.605289 11 1 0 -3.226688 -1.168238 -0.040348 12 6 0 -2.360080 0.777753 -0.584268 13 1 0 -3.227167 1.167548 -0.042536 14 1 0 -2.419242 1.169393 -1.607006 15 6 0 0.961923 -0.944988 0.294967 16 6 0 0.516355 -0.925146 -1.159146 17 6 0 0.614658 0.554921 -1.570453 18 6 0 1.108090 1.264220 -0.318716 19 8 0 1.301541 0.340175 0.701734 20 1 0 1.192755 -1.572818 -1.728299 21 1 0 1.346011 0.729339 -2.367704 22 8 0 1.033212 -1.877934 1.042441 23 8 0 1.317693 2.431798 -0.154517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594423 0.000000 3 C 2.400812 1.512942 0.000000 4 C 1.512992 2.400751 1.339288 0.000000 5 H 1.092668 3.686513 3.340093 2.181026 0.000000 6 H 3.686515 1.092671 2.180935 3.340012 4.778118 7 H 3.437372 2.276312 1.086223 2.145761 4.298165 8 H 2.276360 3.437301 2.145742 1.086220 2.501422 9 C 2.541359 1.555382 2.484183 2.873378 3.506874 10 H 3.292105 2.182068 3.438830 3.868123 4.195999 11 H 3.284026 2.173900 2.763892 3.281287 4.181307 12 C 1.555420 2.541301 2.873549 2.484416 2.204395 13 H 2.173967 3.284385 3.282067 2.764620 2.514770 14 H 2.182035 3.291630 3.868040 3.438964 2.533070 15 C 3.026708 2.062840 2.275728 2.776905 3.890189 16 C 3.000779 2.050833 3.030164 3.414532 3.879778 17 C 2.477666 3.003464 3.639829 3.429368 2.996124 18 C 2.209206 3.382233 3.353419 2.803477 2.462057 19 O 2.620365 2.937320 2.599200 2.417924 3.160404 20 H 4.080193 2.913627 3.964174 4.463888 4.910485 21 H 3.491467 3.997313 4.694548 4.481429 3.829113 22 O 3.919709 2.369744 2.375970 3.267629 4.829198 23 O 2.647831 4.430315 4.180471 3.311081 2.370829 6 7 8 9 10 6 H 0.000000 7 H 2.501298 0.000000 8 H 4.298062 2.556859 0.000000 9 C 2.204370 3.327382 3.879705 0.000000 10 H 2.532901 4.253254 4.907000 1.096741 0.000000 11 H 2.514925 3.345798 4.143107 1.094213 1.760770 12 C 3.506838 3.879935 3.327661 1.556834 2.201883 13 H 4.181736 4.144071 3.346601 2.198564 2.927212 14 H 4.195507 4.906989 4.253569 2.201890 2.341578 15 C 2.469544 2.811540 3.569228 3.439995 3.885597 16 C 2.492939 3.820496 4.396087 2.937056 2.980000 17 C 3.779461 4.603309 4.283734 3.406270 3.491610 18 C 4.259220 4.212358 3.358585 4.033906 4.476218 19 O 3.637589 3.205384 2.922063 4.038602 4.632182 20 H 3.014433 4.613285 5.415094 3.816171 3.636669 21 H 4.651725 5.615841 5.273012 4.381115 4.286903 22 O 2.316743 2.425920 3.936027 3.919655 4.408067 23 O 5.371830 5.007566 3.555529 4.900881 5.390865 11 12 13 14 15 11 H 0.000000 12 C 2.198577 0.000000 13 H 2.335787 1.094191 0.000000 14 H 2.927611 1.096757 1.760770 0.000000 15 C 4.207938 3.844034 4.703742 4.418188 0.000000 16 C 3.914227 3.391789 4.431720 3.633924 1.520977 17 C 4.479558 3.141859 4.179648 3.095716 2.418701 18 C 4.978417 3.512174 4.345120 3.756428 2.297514 19 O 4.830202 3.905476 4.663441 4.456693 1.390123 20 H 4.748088 4.410967 5.466911 4.536624 2.130976 21 H 5.470554 4.113162 5.149018 3.866451 3.168708 22 O 4.452286 4.605788 5.348174 5.312740 1.197575 23 O 5.798680 4.055437 4.718752 4.203341 3.425098 16 17 18 19 20 16 C 0.000000 17 C 1.539297 0.000000 18 C 2.418636 1.520996 0.000000 19 O 2.383365 2.383435 1.390180 0.000000 20 H 1.095870 2.210517 3.169050 3.094582 0.000000 21 H 2.210489 1.095859 2.130975 3.094329 2.394213 22 O 2.453962 3.594605 3.425125 2.260108 2.792051 23 O 3.594510 2.453936 1.197553 2.260159 4.304573 21 22 23 21 H 0.000000 22 O 4.304045 0.000000 23 O 2.792375 4.481900 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236131 -1.431129 -0.443304 2 6 0 -1.398123 0.769787 0.289348 3 6 0 -1.128604 0.666751 -1.195825 4 6 0 -0.528753 -0.469391 -1.574046 5 1 0 0.273769 -2.336282 -0.781864 6 1 0 -1.866205 1.717150 0.567435 7 1 0 -1.410725 1.462837 -1.878859 8 1 0 -0.265596 -0.706216 -2.600953 9 6 0 -2.276229 -0.444266 0.706742 10 1 0 -2.434277 -0.426120 1.791884 11 1 0 -3.260955 -0.349667 0.239122 12 6 0 -1.578758 -1.764993 0.267483 13 1 0 -2.214742 -2.331495 -0.419432 14 1 0 -1.384680 -2.412313 1.131303 15 6 0 0.548967 1.433811 0.136959 16 6 0 0.262160 0.806805 1.492679 17 6 0 1.041574 -0.520451 1.474237 18 6 0 1.711832 -0.547487 0.109154 19 8 0 1.399075 0.610940 -0.592864 20 1 0 0.614563 1.498773 2.265935 21 1 0 1.827185 -0.565438 2.236929 22 8 0 0.142382 2.467969 -0.309575 23 8 0 2.410299 -1.397391 -0.364069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1917605 1.0300531 0.8110755 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 845.8371787873 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.25D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.474645273 A.U. after 18 cycles NFock= 18 Conv=0.45D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 **** Warning!!: The smallest alpha delta epsilon is 0.95781331D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.48D-02 1.93D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-04 1.71D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.49D-07 1.00D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.29D-10 3.72D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.47D-13 1.14D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.14D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 405 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19106 -19.12253 -19.11339 -10.31957 -10.30681 Alpha occ. eigenvalues -- -10.24917 -10.24904 -10.23972 -10.23266 -10.22750 Alpha occ. eigenvalues -- -10.22276 -10.21182 -10.20978 -1.11950 -1.05025 Alpha occ. eigenvalues -- -1.00771 -0.87111 -0.79603 -0.76981 -0.75553 Alpha occ. eigenvalues -- -0.67900 -0.63976 -0.62180 -0.60911 -0.55013 Alpha occ. eigenvalues -- -0.53082 -0.51860 -0.50466 -0.47569 -0.46571 Alpha occ. eigenvalues -- -0.44875 -0.43446 -0.42794 -0.41614 -0.40816 Alpha occ. eigenvalues -- -0.40401 -0.38699 -0.38531 -0.38188 -0.35283 Alpha occ. eigenvalues -- -0.33751 -0.30788 -0.30017 -0.28758 -0.27032 Alpha occ. eigenvalues -- -0.25599 -0.21563 Alpha virt. eigenvalues -- -0.11985 -0.05304 0.01991 0.03574 0.05109 Alpha virt. eigenvalues -- 0.08668 0.10208 0.10949 0.11977 0.13757 Alpha virt. eigenvalues -- 0.14923 0.15438 0.16620 0.16852 0.18724 Alpha virt. eigenvalues -- 0.18849 0.19549 0.20911 0.21543 0.22809 Alpha virt. eigenvalues -- 0.24860 0.27644 0.30954 0.33422 0.35536 Alpha virt. eigenvalues -- 0.37821 0.38246 0.41193 0.45515 0.48465 Alpha virt. eigenvalues -- 0.48978 0.52095 0.53388 0.53720 0.55397 Alpha virt. eigenvalues -- 0.56792 0.58191 0.59423 0.60515 0.62473 Alpha virt. eigenvalues -- 0.62726 0.64757 0.65926 0.66579 0.68189 Alpha virt. eigenvalues -- 0.68407 0.71966 0.73152 0.74184 0.75476 Alpha virt. eigenvalues -- 0.77471 0.78858 0.80760 0.81134 0.82092 Alpha virt. eigenvalues -- 0.83255 0.83718 0.85129 0.86308 0.86631 Alpha virt. eigenvalues -- 0.87132 0.87801 0.89665 0.90173 0.93449 Alpha virt. eigenvalues -- 0.94732 0.95095 0.97451 0.99761 1.00774 Alpha virt. eigenvalues -- 1.02186 1.03658 1.06166 1.10661 1.11989 Alpha virt. eigenvalues -- 1.14077 1.19824 1.22328 1.25529 1.27762 Alpha virt. eigenvalues -- 1.32372 1.32753 1.37040 1.39521 1.39790 Alpha virt. eigenvalues -- 1.42001 1.44661 1.49489 1.51816 1.56552 Alpha virt. eigenvalues -- 1.57999 1.62589 1.63694 1.68099 1.68887 Alpha virt. eigenvalues -- 1.71020 1.72545 1.73709 1.76420 1.78476 Alpha virt. eigenvalues -- 1.79842 1.81176 1.83140 1.85134 1.86657 Alpha virt. eigenvalues -- 1.88828 1.89534 1.90447 1.91463 1.92573 Alpha virt. eigenvalues -- 1.94185 1.95625 1.96972 1.98668 2.00758 Alpha virt. eigenvalues -- 2.01946 2.05872 2.06824 2.07860 2.10617 Alpha virt. eigenvalues -- 2.13083 2.16371 2.19281 2.22210 2.26476 Alpha virt. eigenvalues -- 2.27883 2.29991 2.33812 2.34959 2.35842 Alpha virt. eigenvalues -- 2.38791 2.41070 2.41924 2.45338 2.46070 Alpha virt. eigenvalues -- 2.50006 2.50896 2.52973 2.60102 2.63458 Alpha virt. eigenvalues -- 2.65044 2.65577 2.70517 2.73454 2.73846 Alpha virt. eigenvalues -- 2.78710 2.79964 2.81959 2.84604 2.86549 Alpha virt. eigenvalues -- 2.91363 3.03130 3.05674 3.16145 3.23328 Alpha virt. eigenvalues -- 4.06743 4.18396 4.22824 4.28440 4.36129 Alpha virt. eigenvalues -- 4.38547 4.42844 4.47045 4.55506 4.58073 Alpha virt. eigenvalues -- 4.70699 4.79227 4.90270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228833 -0.029042 -0.043469 0.403583 0.357041 0.000668 2 C -0.029042 5.224543 0.396900 -0.053432 0.000527 0.364415 3 C -0.043469 0.396900 4.979343 0.574274 0.006133 -0.035712 4 C 0.403583 -0.053432 0.574274 4.966050 -0.037225 0.006727 5 H 0.357041 0.000527 0.006133 -0.037225 0.525518 -0.000025 6 H 0.000668 0.364415 -0.035712 0.006727 -0.000025 0.531621 7 H 0.005221 -0.036024 0.376990 -0.045941 -0.000105 -0.004807 8 H -0.037865 0.005388 -0.043030 0.371991 -0.004514 -0.000105 9 C -0.039944 0.311685 -0.029029 -0.024530 0.004589 -0.035404 10 H 0.001547 -0.030879 0.004603 0.000878 -0.000096 -0.001063 11 H 0.001924 -0.026456 -0.006635 0.001021 -0.000102 -0.001886 12 C 0.325524 -0.030512 -0.028375 -0.033543 -0.034602 0.004475 13 H -0.024135 0.001350 0.000783 -0.007575 -0.002145 -0.000097 14 H -0.034001 0.000538 0.000785 0.005089 -0.001304 -0.000114 15 C -0.002325 -0.012181 -0.004653 -0.015785 0.000137 -0.010087 16 C -0.009785 0.168379 -0.036786 -0.001070 0.000349 -0.015574 17 C 0.098642 -0.014398 0.001375 -0.006293 -0.006719 0.001046 18 C 0.037736 -0.000488 -0.002030 -0.015015 -0.007835 0.000055 19 O -0.022285 -0.011771 -0.028894 -0.010245 0.001046 0.000675 20 H 0.000664 -0.002385 0.000824 -0.000073 -0.000010 -0.000664 21 H 0.001033 0.000579 -0.000047 0.000104 -0.000060 -0.000014 22 O 0.000335 -0.048150 -0.014776 -0.005325 -0.000005 0.006522 23 O -0.028657 0.000270 0.000236 -0.001274 0.005280 0.000001 7 8 9 10 11 12 1 C 0.005221 -0.037865 -0.039944 0.001547 0.001924 0.325524 2 C -0.036024 0.005388 0.311685 -0.030879 -0.026456 -0.030512 3 C 0.376990 -0.043030 -0.029029 0.004603 -0.006635 -0.028375 4 C -0.045941 0.371991 -0.024530 0.000878 0.001021 -0.033543 5 H -0.000105 -0.004514 0.004589 -0.000096 -0.000102 -0.034602 6 H -0.004807 -0.000105 -0.035404 -0.001063 -0.001886 0.004475 7 H 0.519333 -0.004836 0.003258 -0.000133 0.000297 -0.000144 8 H -0.004836 0.534880 -0.000261 0.000009 0.000010 0.003707 9 C 0.003258 -0.000261 5.109282 0.368556 0.363444 0.326330 10 H -0.000133 0.000009 0.368556 0.567034 -0.036000 -0.030600 11 H 0.000297 0.000010 0.363444 -0.036000 0.583821 -0.032066 12 C -0.000144 0.003707 0.326330 -0.030600 -0.032066 5.097298 13 H -0.000011 0.000263 -0.031389 0.003841 -0.010096 0.354227 14 H 0.000011 -0.000137 -0.028955 -0.006856 0.003653 0.369916 15 C -0.003966 -0.000005 0.000118 0.000338 0.000247 -0.001388 16 C 0.001457 -0.000070 -0.028315 -0.003039 0.002119 -0.005063 17 C -0.000069 0.000151 -0.000867 0.002158 0.000016 -0.019750 18 C 0.000031 0.000454 -0.000916 0.000100 0.000003 -0.000861 19 O 0.000357 -0.000900 0.000420 0.000002 -0.000008 0.000362 20 H -0.000006 0.000003 0.000239 0.000145 -0.000002 -0.000114 21 H 0.000001 0.000001 -0.000098 -0.000005 0.000000 0.000207 22 O 0.001478 -0.000135 0.003892 -0.000021 -0.000085 -0.000036 23 O 0.000001 0.000068 -0.000036 -0.000001 0.000000 0.001424 13 14 15 16 17 18 1 C -0.024135 -0.034001 -0.002325 -0.009785 0.098642 0.037736 2 C 0.001350 0.000538 -0.012181 0.168379 -0.014398 -0.000488 3 C 0.000783 0.000785 -0.004653 -0.036786 0.001375 -0.002030 4 C -0.007575 0.005089 -0.015785 -0.001070 -0.006293 -0.015015 5 H -0.002145 -0.001304 0.000137 0.000349 -0.006719 -0.007835 6 H -0.000097 -0.000114 -0.010087 -0.015574 0.001046 0.000055 7 H -0.000011 0.000011 -0.003966 0.001457 -0.000069 0.000031 8 H 0.000263 -0.000137 -0.000005 -0.000070 0.000151 0.000454 9 C -0.031389 -0.028955 0.000118 -0.028315 -0.000867 -0.000916 10 H 0.003841 -0.006856 0.000338 -0.003039 0.002158 0.000100 11 H -0.010096 0.003653 0.000247 0.002119 0.000016 0.000003 12 C 0.354227 0.369916 -0.001388 -0.005063 -0.019750 -0.000861 13 H 0.589814 -0.035815 0.000026 0.000011 0.001225 0.000236 14 H -0.035815 0.562890 0.000072 0.001354 -0.001556 0.000066 15 C 0.000026 0.000072 4.516029 0.319090 -0.052844 -0.013884 16 C 0.000011 0.001354 0.319090 5.429990 0.284919 -0.044611 17 C 0.001225 -0.001556 -0.052844 0.284919 5.436048 0.348170 18 C 0.000236 0.000066 -0.013884 -0.044611 0.348170 4.407966 19 O -0.000025 -0.000001 0.208792 -0.098466 -0.104801 0.176195 20 H 0.000002 -0.000007 -0.030514 0.351051 -0.030920 0.003552 21 H 0.000001 -0.000019 0.004185 -0.031522 0.353875 -0.036042 22 O 0.000001 0.000002 0.517998 -0.076181 0.003196 0.000235 23 O -0.000044 0.000032 -0.000199 0.002900 -0.077716 0.577832 19 20 21 22 23 1 C -0.022285 0.000664 0.001033 0.000335 -0.028657 2 C -0.011771 -0.002385 0.000579 -0.048150 0.000270 3 C -0.028894 0.000824 -0.000047 -0.014776 0.000236 4 C -0.010245 -0.000073 0.000104 -0.005325 -0.001274 5 H 0.001046 -0.000010 -0.000060 -0.000005 0.005280 6 H 0.000675 -0.000664 -0.000014 0.006522 0.000001 7 H 0.000357 -0.000006 0.000001 0.001478 0.000001 8 H -0.000900 0.000003 0.000001 -0.000135 0.000068 9 C 0.000420 0.000239 -0.000098 0.003892 -0.000036 10 H 0.000002 0.000145 -0.000005 -0.000021 -0.000001 11 H -0.000008 -0.000002 0.000000 -0.000085 0.000000 12 C 0.000362 -0.000114 0.000207 -0.000036 0.001424 13 H -0.000025 0.000002 0.000001 0.000001 -0.000044 14 H -0.000001 -0.000007 -0.000019 0.000002 0.000032 15 C 0.208792 -0.030514 0.004185 0.517998 -0.000199 16 C -0.098466 0.351051 -0.031522 -0.076181 0.002900 17 C -0.104801 -0.030920 0.353875 0.003196 -0.077716 18 C 0.176195 0.003552 -0.036042 0.000235 0.577832 19 O 8.443686 0.002869 0.003238 -0.059992 -0.061985 20 H 0.002869 0.515132 -0.002056 0.000640 -0.000074 21 H 0.003238 -0.002056 0.521368 -0.000082 0.000632 22 O -0.059992 0.000640 -0.000082 8.170802 -0.000040 23 O -0.061985 -0.000074 0.000632 -0.000040 8.079461 Mulliken charges: 1 1 C -0.191244 2 C -0.178856 3 C -0.068810 4 C -0.072393 5 H 0.194126 6 H 0.189348 7 H 0.187607 8 H 0.174934 9 C -0.272072 10 H 0.159483 11 H 0.156779 12 C -0.266417 13 H 0.159553 14 H 0.164359 15 C 0.580798 16 C -0.211133 17 C -0.214886 18 C 0.569050 19 O -0.438268 20 H 0.191705 21 H 0.184719 22 O -0.500273 23 O -0.498110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002881 2 C 0.010492 3 C 0.118797 4 C 0.102542 9 C 0.044190 12 C 0.057495 15 C 0.580798 16 C -0.019428 17 C -0.030167 18 C 0.569050 19 O -0.438268 22 O -0.500273 23 O -0.498110 APT charges: 1 1 C -0.758387 2 C -0.763280 3 C -0.442485 4 C -0.421594 5 H 0.561537 6 H 0.572099 7 H 0.628206 8 H 0.609372 9 C -0.951730 10 H 0.480451 11 H 0.566129 12 C -0.907300 13 H 0.563576 14 H 0.474434 15 C -0.127570 16 C -0.526141 17 C -0.552582 18 C -0.306968 19 O -0.201331 20 H 0.614763 21 H 0.616219 22 O 0.051722 23 O 0.220860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.196851 2 C -0.191181 3 C 0.185721 4 C 0.187778 9 C 0.094850 12 C 0.130710 15 C -0.127570 16 C 0.088622 17 C 0.063637 18 C -0.306968 19 O -0.201331 22 O 0.051722 23 O 0.220860 Electronic spatial extent (au): = 1692.3684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1836 Y= -0.9954 Z= 1.3826 Tot= 4.5172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.6590 YY= -81.8027 ZZ= -68.2392 XY= 4.5695 XZ= 6.6027 YZ= 3.2251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7587 YY= -5.9024 ZZ= 7.6611 XY= 4.5695 XZ= 6.6027 YZ= 3.2251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6949 YYY= -16.5241 ZZZ= -9.9834 XYY= -9.6030 XXY= 18.2256 XXZ= 10.3485 XZZ= 6.3405 YZZ= 4.8803 YYZ= 1.5037 XYZ= 2.3946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.1512 YYYY= -809.3844 ZZZZ= -437.5305 XXXY= 28.6907 XXXZ= 18.7065 YYYX= 5.3120 YYYZ= 15.2666 ZZZX= 13.8434 ZZZY= 7.2363 XXYY= -293.9092 XXZZ= -225.7963 YYZZ= -194.4975 XXYZ= -7.6193 YYXZ= 7.1928 ZZXY= -3.0398 N-N= 8.458371787873D+02 E-N=-3.119243730619D+03 KE= 6.070011502176D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 200.675 -25.073 204.189 48.930 14.239 247.880 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.071219546 0.013369508 0.030218613 2 6 -0.054642434 -0.019016237 -0.015828509 3 6 -0.025551610 -0.015501741 -0.021421740 4 6 -0.007426541 0.025690315 -0.036661268 5 1 0.009257065 -0.004317116 -0.007802774 6 1 0.004207115 0.004943374 -0.001152101 7 1 0.003374180 -0.001106326 -0.003995518 8 1 0.007397452 0.001773775 -0.002325584 9 6 0.014354189 0.004743791 -0.006964300 10 1 0.000462218 0.001109399 0.001567334 11 1 0.000454360 -0.001570225 0.002079151 12 6 0.020404803 -0.005028215 -0.012200645 13 1 0.000733055 0.002302463 0.003273781 14 1 -0.000599422 -0.000781238 0.002205486 15 6 0.050394842 0.020303896 -0.032892602 16 6 0.008418465 0.052745021 0.057591034 17 6 0.022974984 -0.038657187 0.075725845 18 6 -0.002213686 -0.017199607 -0.034495520 19 8 0.019974069 -0.013394166 0.004795583 20 1 -0.028485205 -0.017733450 -0.005511789 21 1 -0.027765005 0.013504174 -0.017358338 22 8 0.036559171 -0.025758908 0.016946579 23 8 0.018937483 0.019578702 0.004207281 ------------------------------------------------------------------- Cartesian Forces: Max 0.075725845 RMS 0.024042413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070197583 RMS 0.015687855 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 --- -0.03101 -0.01156 -0.00896 -0.00714 0.00208 Eigenvalues --- 0.00696 0.01198 0.01332 0.01346 0.01903 Eigenvalues --- 0.02121 0.02463 0.02620 0.02845 0.03130 Eigenvalues --- 0.03467 0.03647 0.03858 0.03937 0.04055 Eigenvalues --- 0.04339 0.04929 0.05217 0.05394 0.06318 Eigenvalues --- 0.06687 0.06967 0.07672 0.08426 0.08957 Eigenvalues --- 0.10143 0.10447 0.12004 0.12141 0.13588 Eigenvalues --- 0.13837 0.14822 0.16783 0.18531 0.19370 Eigenvalues --- 0.20480 0.22089 0.22610 0.23557 0.25125 Eigenvalues --- 0.25867 0.28768 0.29839 0.30632 0.31952 Eigenvalues --- 0.32863 0.33246 0.33828 0.34105 0.34202 Eigenvalues --- 0.34806 0.34905 0.36342 0.36428 0.51464 Eigenvalues --- 0.52804 0.92970 0.944201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D24 D21 A43 D89 1 0.41637 -0.27932 -0.27777 -0.26930 -0.26369 D18 D90 D79 A45 R15 1 -0.26056 -0.24729 0.18300 0.18247 0.13686 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00655 -0.00655 -0.05953 -0.01156 2 R2 0.00025 -0.00025 0.00477 -0.03101 3 R3 0.00742 -0.00742 -0.00239 -0.00896 4 R4 -0.50706 0.50706 0.00822 -0.00714 5 R5 0.00859 -0.00859 -0.00357 0.00208 6 R6 0.00025 -0.00025 0.00783 0.00696 7 R7 -0.01310 0.01310 -0.00034 0.01198 8 R8 -0.39808 0.39808 0.00050 0.01332 9 R9 -0.00965 0.00965 0.00828 0.01346 10 R10 -0.00008 0.00008 -0.00004 0.01903 11 R11 -0.00008 0.00008 0.00175 0.02121 12 R12 -0.00705 0.00705 -0.00239 0.02463 13 R13 -0.00049 0.00049 0.00860 0.02620 14 R14 0.01869 -0.01869 0.00090 0.02845 15 R15 -0.37441 0.37441 -0.00331 0.03130 16 R16 -0.00011 0.00011 -0.00256 0.03467 17 R17 -0.00036 0.00036 -0.00106 0.03647 18 R18 0.00615 -0.00615 -0.00741 0.03858 19 R19 0.01094 -0.01094 0.00167 0.03937 20 R20 -0.00001 0.00001 -0.00723 0.04055 21 R21 -0.01521 0.01521 -0.00291 0.04339 22 R22 -0.01030 0.01030 -0.00392 0.04929 23 R23 -0.00743 0.00743 -0.00385 0.05217 24 R24 0.00071 -0.00071 -0.00938 0.05394 25 R25 0.00310 -0.00310 -0.01358 0.06318 26 R26 -0.00001 0.00001 -0.00874 0.06687 27 A1 -0.01513 0.01513 -0.00998 0.06967 28 A2 -0.00095 0.00095 0.00348 0.07672 29 A3 -0.04347 0.04347 0.01341 0.08426 30 A4 -0.01260 0.01260 -0.01363 0.08957 31 A5 0.01467 -0.01467 -0.00061 0.10143 32 A6 0.06558 -0.06558 0.00115 0.10447 33 A7 -0.01179 0.01179 0.01262 0.12004 34 A8 -0.00057 0.00057 0.00037 0.12141 35 A9 -0.04000 0.04000 0.00012 0.13588 36 A10 -0.00810 0.00810 -0.02084 0.13837 37 A11 0.02454 -0.02454 -0.01023 0.14822 38 A12 0.03849 -0.03849 0.00038 0.16783 39 A13 -0.00818 0.00818 -0.00622 0.18531 40 A14 0.00294 -0.00294 0.00060 0.19370 41 A15 0.00525 -0.00525 0.00416 0.20480 42 A16 -0.01009 0.01009 -0.00112 0.22089 43 A17 0.00387 -0.00387 -0.00691 0.22610 44 A18 0.00621 -0.00621 0.00186 0.23557 45 A19 -0.00677 0.00677 -0.01666 0.25125 46 A20 -0.00616 0.00616 -0.00578 0.25867 47 A21 0.00083 -0.00083 -0.00092 0.28768 48 A22 0.00738 -0.00738 -0.00247 0.29839 49 A23 0.00700 -0.00700 0.00768 0.30632 50 A24 -0.00251 0.00251 -0.00431 0.31952 51 A25 -0.02058 0.02058 0.00040 0.32863 52 A26 -0.02525 0.02525 -0.00199 0.33246 53 A27 0.01043 -0.01043 0.00109 0.33828 54 A28 0.00402 -0.00402 0.00054 0.34105 55 A29 -0.00401 0.00401 0.00060 0.34202 56 A30 0.01895 -0.01895 -0.00141 0.34806 57 A31 -0.00339 0.00339 -0.00093 0.34905 58 A32 0.00350 -0.00350 0.00087 0.36342 59 A33 -0.00173 0.00173 0.00154 0.36428 60 A34 -0.00178 0.00178 -0.05827 0.51464 61 A35 0.12759 -0.12759 0.05006 0.52804 62 A36 -0.00656 0.00656 0.01130 0.92970 63 A37 -0.03251 0.03251 0.03084 0.94420 64 A38 -0.01571 0.01571 0.000001000.00000 65 A39 -0.00933 0.00933 0.000001000.00000 66 A40 0.01572 -0.01572 0.000001000.00000 67 A41 0.05098 -0.05098 0.000001000.00000 68 A42 0.13585 -0.13585 0.000001000.00000 69 A43 -0.04796 0.04796 0.000001000.00000 70 A44 0.02665 -0.02665 0.000001000.00000 71 A45 0.00200 -0.00200 0.000001000.00000 72 A46 -0.04767 0.04767 0.000001000.00000 73 A47 -0.01681 0.01681 0.000001000.00000 74 A48 0.00843 -0.00843 0.000001000.00000 75 A49 0.00837 -0.00837 0.000001000.00000 76 A50 0.00224 -0.00224 0.000001000.00000 77 A51 0.10656 -0.10656 0.000001000.00000 78 D1 -0.00618 0.00618 0.000001000.00000 79 D2 -0.00268 0.00268 0.000001000.00000 80 D3 0.02073 -0.02073 0.000001000.00000 81 D4 0.02423 -0.02423 0.000001000.00000 82 D5 -0.03643 0.03643 0.000001000.00000 83 D6 -0.03293 0.03293 0.000001000.00000 84 D7 -0.03779 0.03779 0.000001000.00000 85 D8 -0.05185 0.05185 0.000001000.00000 86 D9 -0.04771 0.04771 0.000001000.00000 87 D10 -0.00960 0.00960 0.000001000.00000 88 D11 -0.02366 0.02366 0.000001000.00000 89 D12 -0.01952 0.01952 0.000001000.00000 90 D13 -0.05481 0.05481 0.000001000.00000 91 D14 -0.06888 0.06888 0.000001000.00000 92 D15 -0.06474 0.06474 0.000001000.00000 93 D16 0.06417 -0.06417 0.000001000.00000 94 D17 0.07093 -0.07093 0.000001000.00000 95 D18 -0.16972 0.16972 0.000001000.00000 96 D19 0.02226 -0.02226 0.000001000.00000 97 D20 0.02902 -0.02902 0.000001000.00000 98 D21 -0.21163 0.21163 0.000001000.00000 99 D22 0.04246 -0.04246 0.000001000.00000 100 D23 0.04922 -0.04922 0.000001000.00000 101 D24 -0.19143 0.19143 0.000001000.00000 102 D25 -0.00563 0.00563 0.000001000.00000 103 D26 -0.00259 0.00259 0.000001000.00000 104 D27 -0.02428 0.02428 0.000001000.00000 105 D28 -0.02124 0.02124 0.000001000.00000 106 D29 -0.00181 0.00181 0.000001000.00000 107 D30 0.00122 -0.00122 0.000001000.00000 108 D31 0.00680 -0.00680 0.000001000.00000 109 D32 0.00834 -0.00834 0.000001000.00000 110 D33 0.00192 -0.00192 0.000001000.00000 111 D34 -0.01390 0.01390 0.000001000.00000 112 D35 -0.01236 0.01236 0.000001000.00000 113 D36 -0.01878 0.01878 0.000001000.00000 114 D37 0.03176 -0.03176 0.000001000.00000 115 D38 0.03330 -0.03330 0.000001000.00000 116 D39 0.02688 -0.02688 0.000001000.00000 117 D40 0.05364 -0.05364 0.000001000.00000 118 D41 0.02158 -0.02158 0.000001000.00000 119 D42 0.16685 -0.16685 0.000001000.00000 120 D43 0.07191 -0.07191 0.000001000.00000 121 D44 0.03985 -0.03985 0.000001000.00000 122 D45 0.18512 -0.18512 0.000001000.00000 123 D46 0.05510 -0.05510 0.000001000.00000 124 D47 0.02304 -0.02304 0.000001000.00000 125 D48 0.16831 -0.16831 0.000001000.00000 126 D49 0.01288 -0.01288 0.000001000.00000 127 D50 0.00927 -0.00927 0.000001000.00000 128 D51 0.00976 -0.00976 0.000001000.00000 129 D52 0.00615 -0.00615 0.000001000.00000 130 D53 0.02322 -0.02322 0.000001000.00000 131 D54 0.02999 -0.02999 0.000001000.00000 132 D55 0.02430 -0.02430 0.000001000.00000 133 D56 0.02367 -0.02367 0.000001000.00000 134 D57 0.02961 -0.02961 0.000001000.00000 135 D58 0.02422 -0.02422 0.000001000.00000 136 D59 0.02708 -0.02708 0.000001000.00000 137 D60 0.03301 -0.03301 0.000001000.00000 138 D61 0.02763 -0.02763 0.000001000.00000 139 D62 0.01497 -0.01497 0.000001000.00000 140 D63 0.02090 -0.02090 0.000001000.00000 141 D64 0.01552 -0.01552 0.000001000.00000 142 D65 0.08540 -0.08540 0.000001000.00000 143 D66 -0.01745 0.01745 0.000001000.00000 144 D67 -0.00200 0.00200 0.000001000.00000 145 D68 0.00339 -0.00339 0.000001000.00000 146 D69 -0.02106 0.02106 0.000001000.00000 147 D70 -0.00561 0.00561 0.000001000.00000 148 D71 -0.00022 0.00022 0.000001000.00000 149 D72 0.00493 -0.00493 0.000001000.00000 150 D73 0.00824 -0.00824 0.000001000.00000 151 D74 -0.02021 0.02021 0.000001000.00000 152 D75 0.13173 -0.13173 0.000001000.00000 153 D76 0.09182 -0.09182 0.000001000.00000 154 D77 -0.15316 0.15316 0.000001000.00000 155 D78 -0.00122 0.00122 0.000001000.00000 156 D79 -0.04113 0.04113 0.000001000.00000 157 D80 -0.14039 0.14039 0.000001000.00000 158 D81 0.01155 -0.01155 0.000001000.00000 159 D82 -0.02836 0.02836 0.000001000.00000 160 D83 0.08812 -0.08812 0.000001000.00000 161 D84 0.07191 -0.07191 0.000001000.00000 162 D85 0.08859 -0.08859 0.000001000.00000 163 D86 0.09011 -0.09011 0.000001000.00000 164 D87 0.00404 -0.00404 0.000001000.00000 165 D88 0.00556 -0.00556 0.000001000.00000 166 D89 0.01099 -0.01099 0.000001000.00000 167 D90 0.01251 -0.01251 0.000001000.00000 168 D91 -0.00546 0.00546 0.000001000.00000 169 D92 -0.00684 0.00684 0.000001000.00000 RFO step: Lambda0=5.403121699D-02 Lambda=-3.74913730D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.02184212 RMS(Int)= 0.00043449 Iteration 2 RMS(Cart)= 0.00038658 RMS(Int)= 0.00016142 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85914 -0.03798 0.00000 -0.03884 -0.03865 2.82049 R2 2.06484 -0.00433 0.00000 -0.00131 -0.00131 2.06353 R3 2.93932 -0.01285 0.00000 -0.00962 -0.00968 2.92964 R4 4.68211 0.01549 0.00000 0.18491 0.18496 4.86707 R5 2.85905 -0.01646 0.00000 -0.03275 -0.03276 2.82628 R6 2.06485 -0.00488 0.00000 -0.00178 -0.00178 2.06307 R7 2.93925 -0.01333 0.00000 -0.00446 -0.00442 2.93483 R8 3.87551 0.02447 0.00000 0.18446 0.18435 4.05987 R9 2.53089 0.02855 0.00000 0.01792 0.01813 2.54902 R10 2.05266 -0.00250 0.00000 -0.00045 -0.00045 2.05222 R11 2.05266 -0.00052 0.00000 0.00012 0.00012 2.05278 R12 2.07254 -0.00595 0.00000 0.00044 0.00043 2.07297 R13 2.06776 0.00123 0.00000 0.00070 0.00070 2.06846 R14 2.94199 -0.00669 0.00000 -0.00659 -0.00659 2.93540 R15 6.87231 -0.00553 0.00000 0.07638 0.07636 6.94867 R16 2.06772 0.00186 0.00000 0.00075 0.00075 2.06848 R17 2.07257 -0.00231 0.00000 -0.00075 -0.00075 2.07182 R18 2.87423 0.01497 0.00000 -0.01157 -0.01147 2.86276 R19 2.62695 -0.00803 0.00000 -0.00341 -0.00358 2.62338 R20 2.26309 0.03282 0.00000 0.00232 0.00232 2.26541 R21 2.90885 -0.01458 0.00000 -0.04200 -0.04202 2.86683 R22 2.07089 0.00054 0.00000 0.00149 0.00150 2.07239 R23 2.87427 -0.01342 0.00000 -0.00507 -0.00506 2.86921 R24 2.07087 -0.00375 0.00000 -0.00239 -0.00239 2.06849 R25 2.62706 0.00508 0.00000 0.00423 0.00401 2.63107 R26 2.26305 0.02298 0.00000 0.00175 0.00175 2.26480 A1 1.96628 0.00724 0.00000 0.02174 0.02156 1.98784 A2 1.88706 0.00090 0.00000 0.01664 0.01602 1.90308 A3 2.03141 -0.00082 0.00000 -0.01739 -0.01725 2.01416 A4 1.94614 -0.00009 0.00000 0.00716 0.00672 1.95286 A5 1.87930 -0.00218 0.00000 -0.00796 -0.00798 1.87132 A6 1.74200 -0.00668 0.00000 -0.02466 -0.02444 1.71756 A7 1.96621 0.00697 0.00000 0.01914 0.01893 1.98514 A8 1.88688 -0.00667 0.00000 0.01624 0.01575 1.90263 A9 2.01861 -0.00225 0.00000 -0.01255 -0.01237 2.00624 A10 1.94615 -0.00089 0.00000 0.00935 0.00889 1.95504 A11 1.75364 -0.00102 0.00000 -0.01636 -0.01628 1.73736 A12 1.88986 0.00440 0.00000 -0.01870 -0.01862 1.87124 A13 1.99850 0.00354 0.00000 0.00930 0.00911 2.00761 A14 2.11893 -0.00486 0.00000 0.00102 0.00108 2.12001 A15 2.16575 0.00133 0.00000 -0.01029 -0.01023 2.15553 A16 1.99852 -0.00248 0.00000 0.01034 0.01035 2.00887 A17 2.11894 -0.00131 0.00000 0.00098 0.00093 2.11987 A18 2.16572 0.00378 0.00000 -0.01129 -0.01134 2.15439 A19 1.91130 -0.00167 0.00000 0.00271 0.00278 1.91407 A20 1.90276 -0.00003 0.00000 -0.00252 -0.00248 1.90029 A21 1.91084 0.00096 0.00000 0.00629 0.00618 1.91702 A22 1.86682 -0.00240 0.00000 -0.00228 -0.00230 1.86452 A23 1.93667 0.00296 0.00000 -0.00407 -0.00401 1.93265 A24 1.93472 0.00005 0.00000 -0.00030 -0.00035 1.93437 A25 1.58772 0.00331 0.00000 0.02089 0.02089 1.60860 A26 1.91087 0.00775 0.00000 0.01197 0.01183 1.92270 A27 1.90283 -0.00813 0.00000 -0.00700 -0.00694 1.89589 A28 1.91119 0.00160 0.00000 0.00043 0.00046 1.91165 A29 1.93472 0.00223 0.00000 0.00024 0.00018 1.93491 A30 1.93666 -0.00530 0.00000 -0.00622 -0.00608 1.93058 A31 1.86683 0.00155 0.00000 0.00017 0.00013 1.86696 A32 1.91692 0.00407 0.00000 -0.00484 -0.00463 1.91230 A33 2.24506 0.00774 0.00000 0.00130 0.00118 2.24624 A34 2.12120 -0.01176 0.00000 0.00356 0.00345 2.12465 A35 1.19942 0.07020 0.00000 -0.02473 -0.02459 1.17483 A36 1.96852 -0.00950 0.00000 -0.00864 -0.00864 1.95989 A37 2.32643 -0.01569 0.00000 -0.01014 -0.00999 2.31644 A38 1.82275 -0.01003 0.00000 0.01201 0.01185 1.83460 A39 1.88389 -0.04318 0.00000 0.00992 0.00951 1.89340 A40 1.97151 0.02065 0.00000 0.01813 0.01796 1.98947 A41 1.63592 0.01013 0.00000 0.00513 0.00507 1.64099 A42 1.07710 0.05103 0.00000 -0.02653 -0.02648 1.05063 A43 2.67530 -0.01723 0.00000 -0.04636 -0.04615 2.62915 A44 1.82266 0.01182 0.00000 0.00157 0.00159 1.82425 A45 1.97148 0.00759 0.00000 0.04151 0.04134 2.01282 A46 1.88388 -0.04606 0.00000 0.00794 0.00747 1.89135 A47 1.91693 -0.00140 0.00000 -0.00274 -0.00269 1.91424 A48 2.24501 0.00707 0.00000 0.00570 0.00563 2.25065 A49 2.12123 -0.00557 0.00000 -0.00291 -0.00298 2.11825 A50 1.94520 -0.00459 0.00000 -0.00612 -0.00625 1.93895 A51 0.80128 0.01309 0.00000 -0.00255 -0.00246 0.79881 D1 -3.11811 -0.00314 0.00000 0.00731 0.00751 -3.11060 D2 0.02586 -0.00209 0.00000 -0.00598 -0.00581 0.02005 D3 1.00639 -0.00855 0.00000 -0.02839 -0.02857 0.97781 D4 -2.13283 -0.00749 0.00000 -0.04168 -0.04189 -2.17472 D5 -0.93536 -0.00041 0.00000 0.00072 0.00062 -0.93474 D6 2.20861 0.00065 0.00000 -0.01257 -0.01270 2.19591 D7 -0.95329 0.00136 0.00000 0.03155 0.03182 -0.92147 D8 1.16598 0.00382 0.00000 0.03489 0.03500 1.20098 D9 -3.08022 0.00196 0.00000 0.03134 0.03148 -3.04874 D10 -3.12408 -0.00838 0.00000 -0.01238 -0.01226 -3.13633 D11 -1.00481 -0.00591 0.00000 -0.00904 -0.00907 -1.01388 D12 1.03218 -0.00778 0.00000 -0.01258 -0.01259 1.01959 D13 1.17754 -0.00250 0.00000 0.00653 0.00668 1.18422 D14 -2.98638 -0.00003 0.00000 0.00987 0.00986 -2.97651 D15 -0.94939 -0.00190 0.00000 0.00632 0.00634 -0.94304 D16 0.73017 -0.00417 0.00000 -0.00873 -0.00874 0.72143 D17 -1.09177 -0.00854 0.00000 -0.00962 -0.00967 -1.10144 D18 -2.36704 -0.02732 0.00000 -0.02424 -0.02394 -2.39098 D19 2.95642 0.00317 0.00000 0.00035 0.00025 2.95668 D20 1.13448 -0.00121 0.00000 -0.00054 -0.00068 1.13381 D21 -0.14079 -0.01998 0.00000 -0.01516 -0.01494 -0.15573 D22 -1.29416 -0.00064 0.00000 -0.00542 -0.00552 -1.29968 D23 -3.11610 -0.00502 0.00000 -0.00632 -0.00645 -3.12255 D24 1.89181 -0.02380 0.00000 -0.02094 -0.02072 1.87109 D25 3.11803 0.00037 0.00000 -0.00345 -0.00355 3.11448 D26 -0.02585 0.00384 0.00000 0.00827 0.00814 -0.01771 D27 -1.00663 -0.00089 0.00000 0.03300 0.03321 -0.97342 D28 2.13267 0.00258 0.00000 0.04472 0.04490 2.17757 D29 1.11480 -0.00179 0.00000 0.01258 0.01259 1.12740 D30 -2.02908 0.00168 0.00000 0.02430 0.02428 -2.00480 D31 3.08107 0.00140 0.00000 -0.02603 -0.02617 3.05490 D32 -1.16512 -0.00245 0.00000 -0.02868 -0.02878 -1.19390 D33 0.95408 -0.00181 0.00000 -0.02673 -0.02693 0.92715 D34 -1.03154 0.00493 0.00000 0.01578 0.01585 -1.01569 D35 1.00546 0.00109 0.00000 0.01313 0.01323 1.01869 D36 3.12466 0.00173 0.00000 0.01509 0.01508 3.13974 D37 0.88191 0.00565 0.00000 -0.00898 -0.00899 0.87293 D38 2.91891 0.00180 0.00000 -0.01163 -0.01160 2.90731 D39 -1.24507 0.00244 0.00000 -0.00967 -0.00975 -1.25482 D40 0.53315 0.01541 0.00000 0.00280 0.00305 0.53620 D41 -1.16455 -0.00265 0.00000 -0.00453 -0.00450 -1.16905 D42 2.19126 0.02345 0.00000 -0.00264 -0.00250 2.18877 D43 -1.58847 0.00875 0.00000 -0.00309 -0.00292 -1.59139 D44 2.99701 -0.00931 0.00000 -0.01042 -0.01047 2.98654 D45 0.06964 0.01678 0.00000 -0.00853 -0.00847 0.06117 D46 2.65298 0.00857 0.00000 0.00108 0.00122 2.65420 D47 0.95528 -0.00949 0.00000 -0.00624 -0.00634 0.94894 D48 -1.97209 0.01660 0.00000 -0.00436 -0.00433 -1.97642 D49 0.00002 0.00496 0.00000 -0.00480 -0.00486 -0.00484 D50 3.13916 0.00387 0.00000 0.00892 0.00878 -3.13525 D51 -3.13922 0.00139 0.00000 -0.01689 -0.01683 3.12714 D52 -0.00007 0.00029 0.00000 -0.00318 -0.00320 -0.00327 D53 -0.42882 -0.00051 0.00000 -0.01255 -0.01239 -0.44122 D54 -2.48838 0.00177 0.00000 -0.00972 -0.00963 -2.49801 D55 1.68259 0.00149 0.00000 -0.00553 -0.00543 1.67716 D56 -0.00049 -0.00463 0.00000 -0.00481 -0.00477 -0.00526 D57 -2.10040 -0.00096 0.00000 -0.00402 -0.00395 -2.10435 D58 2.11107 -0.00092 0.00000 -0.00038 -0.00033 2.11074 D59 -2.11217 -0.00507 0.00000 -0.00972 -0.00973 -2.12190 D60 2.07110 -0.00141 0.00000 -0.00892 -0.00890 2.06220 D61 -0.00061 -0.00136 0.00000 -0.00529 -0.00529 -0.00590 D62 2.09932 -0.00401 0.00000 -0.00405 -0.00406 2.09526 D63 -0.00060 -0.00034 0.00000 -0.00326 -0.00324 -0.00383 D64 -2.07230 -0.00030 0.00000 0.00038 0.00037 -2.07193 D65 -0.43757 -0.00795 0.00000 -0.02716 -0.02701 -0.46458 D66 -1.91945 0.00323 0.00000 0.01515 0.01537 -1.90407 D67 -0.01345 0.00580 0.00000 -0.00145 -0.00150 -0.01495 D68 2.08872 0.00334 0.00000 0.03074 0.03082 2.11954 D69 1.21805 0.01588 0.00000 0.02215 0.02231 1.24036 D70 3.12405 0.01845 0.00000 0.00554 0.00544 3.12949 D71 -1.05697 0.01599 0.00000 0.03773 0.03776 -1.01921 D72 0.02360 0.00152 0.00000 0.00397 0.00403 0.02763 D73 -3.11424 -0.01013 0.00000 -0.00243 -0.00233 -3.11657 D74 0.19001 0.00698 0.00000 0.00085 0.00080 0.19081 D75 1.26746 0.06162 0.00000 -0.02538 -0.02540 1.24206 D76 -2.97324 0.01746 0.00000 0.00605 0.00663 -2.96661 D77 -1.07786 -0.06486 0.00000 0.02477 0.02472 -1.05314 D78 -0.00041 -0.01022 0.00000 -0.00146 -0.00148 -0.00189 D79 2.04207 -0.05438 0.00000 0.02996 0.03056 2.07263 D80 -3.12042 -0.01748 0.00000 -0.00356 -0.00374 -3.12417 D81 -2.04297 0.03716 0.00000 -0.02979 -0.02994 -2.07292 D82 -0.00049 -0.00700 0.00000 0.00163 0.00209 0.00160 D83 2.33818 0.03240 0.00000 -0.04013 -0.04030 2.29787 D84 -1.93886 0.00494 0.00000 -0.00932 -0.00925 -1.94811 D85 1.52275 0.03191 0.00000 0.00136 0.00129 1.52404 D86 -1.61432 0.00700 0.00000 -0.01348 -0.01355 -1.62788 D87 0.01416 0.01173 0.00000 0.00395 0.00400 0.01816 D88 -3.12291 -0.01318 0.00000 -0.01090 -0.01084 -3.13375 D89 -2.08792 0.01922 0.00000 -0.04888 -0.04900 -2.13692 D90 1.05819 -0.00569 0.00000 -0.06372 -0.06384 0.99435 D91 -0.02388 -0.00851 0.00000 -0.00502 -0.00508 -0.02896 D92 3.11356 0.01436 0.00000 0.00861 0.00846 3.12203 Item Value Threshold Converged? Maximum Force 0.070198 0.000450 NO RMS Force 0.015688 0.000300 NO Maximum Displacement 0.094610 0.001800 NO RMS Displacement 0.021856 0.001200 NO Predicted change in Energy=-6.765135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091755 1.311033 0.132665 2 6 0 -1.089891 -1.303718 0.131426 3 6 0 -0.981143 -0.669699 1.481621 4 6 0 -0.985621 0.679177 1.480691 5 1 0 -1.062782 2.402447 0.152228 6 1 0 -1.057276 -2.394722 0.154255 7 1 0 -0.896409 -1.268234 2.383808 8 1 0 -0.907732 1.278631 2.383242 9 6 0 -2.367695 -0.774137 -0.574770 10 1 0 -2.411506 -1.163443 -1.599400 11 1 0 -3.247746 -1.160570 -0.051042 12 6 0 -2.363684 0.779201 -0.576405 13 1 0 -3.243549 1.171826 -0.056972 14 1 0 -2.399460 1.164214 -1.602314 15 6 0 0.972826 -0.951144 0.275660 16 6 0 0.566421 -0.925291 -1.183489 17 6 0 0.654697 0.532802 -1.592932 18 6 0 1.105739 1.254661 -0.335643 19 8 0 1.289809 0.334416 0.692841 20 1 0 1.238256 -1.587044 -1.743304 21 1 0 1.369850 0.752290 -2.392009 22 8 0 1.038926 -1.889492 1.018808 23 8 0 1.306898 2.424400 -0.169517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.614751 0.000000 3 C 2.399003 1.495604 0.000000 4 C 1.492541 2.400679 1.348884 0.000000 5 H 1.091974 3.706322 3.348436 2.177251 0.000000 6 H 3.705978 1.091730 2.177935 3.348645 4.797172 7 H 3.429056 2.260955 1.085986 2.148486 4.299015 8 H 2.258321 3.431091 2.148092 1.086283 2.502883 9 C 2.544881 1.553046 2.482373 2.871789 3.510272 10 H 3.296182 2.182224 3.432551 3.862040 4.195572 11 H 3.284945 2.170282 2.779838 3.293643 4.184552 12 C 1.550298 2.542071 2.871619 2.478044 2.204127 13 H 2.164614 3.286648 3.298024 2.775850 2.512754 14 H 2.177567 3.288086 3.858175 3.426240 2.529495 15 C 3.066005 2.097597 2.313341 2.818787 3.924985 16 C 3.079441 2.148389 3.092425 3.475775 3.938564 17 C 2.575543 3.064279 3.684408 3.487009 3.080729 18 C 2.247548 3.403564 3.370562 2.829141 2.501582 19 O 2.634279 2.943067 2.605311 2.432520 3.178632 20 H 4.164980 3.002524 4.020870 4.524990 4.980347 21 H 3.570108 4.079856 4.749130 4.533365 3.887655 22 O 3.945682 2.379588 2.404739 3.303057 4.856837 23 O 2.661661 4.442300 4.187462 3.320336 2.391524 6 7 8 9 10 6 H 0.000000 7 H 2.503149 0.000000 8 H 4.299334 2.546891 0.000000 9 C 2.207934 3.340958 3.885253 0.000000 10 H 2.534816 4.262914 4.907799 1.096970 0.000000 11 H 2.522586 3.386572 4.165466 1.094583 1.759750 12 C 3.509182 3.886868 3.335976 1.553345 2.196058 13 H 4.188636 4.173771 3.379658 2.195907 2.919736 14 H 4.189632 4.905623 4.257112 2.194097 2.327690 15 C 2.493986 2.835290 3.598652 3.451614 3.874870 16 C 2.566160 3.870800 4.444319 3.000403 3.016247 17 C 3.814960 4.632939 4.336751 3.446679 3.504125 18 C 4.270437 4.215331 3.383338 4.029634 4.451440 19 O 3.639654 3.194904 2.928854 4.026545 4.604094 20 H 3.085861 4.657412 5.463125 3.876747 3.677079 21 H 4.719967 5.659229 5.316713 4.427367 4.312414 22 O 2.323095 2.448409 3.960828 3.922827 4.391769 23 O 5.377554 5.000958 3.568466 4.888508 5.361316 11 12 13 14 15 11 H 0.000000 12 C 2.195515 0.000000 13 H 2.332407 1.094590 0.000000 14 H 2.920729 1.096360 1.760860 0.000000 15 C 4.238375 3.853882 4.732384 4.401572 0.000000 16 C 3.985682 3.443742 4.492528 3.652108 1.514910 17 C 4.524821 3.194474 4.238378 3.118757 2.407269 18 C 4.986700 3.510117 4.358994 3.728144 2.292801 19 O 4.835055 3.893177 4.670633 4.423461 1.388230 20 H 4.813507 4.464834 5.526450 4.563143 2.133316 21 H 5.519181 4.151677 5.187664 3.873112 3.189950 22 O 4.477886 4.609162 5.372947 5.293193 1.198805 23 O 5.797485 4.042945 4.721035 4.168701 3.421124 16 17 18 19 20 16 C 0.000000 17 C 1.517061 0.000000 18 C 2.400396 1.518320 0.000000 19 O 2.372924 2.380647 1.392305 0.000000 20 H 1.096664 2.203838 3.174013 3.103138 0.000000 21 H 2.218175 1.094597 2.133254 3.114052 2.431177 22 O 2.450114 3.582782 3.424135 2.261628 2.785762 23 O 3.577273 2.455528 1.198479 2.260970 4.309664 21 22 23 21 H 0.000000 22 O 4.326915 0.000000 23 O 2.781975 4.482587 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305342 -1.450707 -0.446744 2 6 0 -1.400084 0.811311 0.275571 3 6 0 -1.156968 0.664321 -1.192803 4 6 0 -0.595257 -0.504506 -1.564032 5 1 0 0.176780 -2.377161 -0.765567 6 1 0 -1.830196 1.774888 0.555570 7 1 0 -1.412284 1.455368 -1.891676 8 1 0 -0.354393 -0.752454 -2.593846 9 6 0 -2.269049 -0.378722 0.766154 10 1 0 -2.380057 -0.330051 1.856407 11 1 0 -3.273068 -0.283131 0.340805 12 6 0 -1.613862 -1.720948 0.339495 13 1 0 -2.290617 -2.300227 -0.296560 14 1 0 -1.392773 -2.338901 1.217709 15 6 0 0.598268 1.426265 0.107249 16 6 0 0.372746 0.846607 1.488585 17 6 0 1.100665 -0.484398 1.482716 18 6 0 1.698167 -0.585421 0.090567 19 8 0 1.386356 0.559550 -0.637670 20 1 0 0.752326 1.559095 2.230846 21 1 0 1.910383 -0.578477 2.213227 22 8 0 0.197867 2.461452 -0.345740 23 8 0 2.355551 -1.467472 -0.385022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1794120 1.0207792 0.8065515 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 843.0536864324 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.32D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 0.010645 -0.012827 0.012345 Ang= 2.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.481515612 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.068172164 0.011327019 0.033912633 2 6 -0.057250930 -0.016270960 -0.005259566 3 6 -0.024566252 -0.015992021 -0.022802457 4 6 -0.007918349 0.026070309 -0.035559740 5 1 0.009463530 -0.004028987 -0.006539199 6 1 0.005206662 0.004673721 -0.001305180 7 1 0.005014896 -0.000771724 -0.003558734 8 1 0.008194231 0.001328943 -0.002030479 9 6 0.015343198 0.003275187 -0.007656174 10 1 0.000533090 0.000835660 0.001879241 11 1 0.000600487 -0.001642604 0.002116334 12 6 0.019329483 -0.003191746 -0.013001778 13 1 0.000512090 0.002116154 0.002783469 14 1 -0.000956075 -0.000256450 0.002105302 15 6 0.040886720 0.015790285 -0.029972816 16 6 0.015954709 0.054067331 0.045574008 17 6 0.025656490 -0.039119092 0.070622623 18 6 -0.006199571 -0.012824391 -0.031761854 19 8 0.018635606 -0.012400847 0.004122327 20 1 -0.029034293 -0.016249485 -0.006410235 21 1 -0.027209346 0.009895550 -0.016879437 22 8 0.036949295 -0.025047667 0.016246253 23 8 0.019026495 0.018415815 0.003375459 ------------------------------------------------------------------- Cartesian Forces: Max 0.070622623 RMS 0.022936818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063946340 RMS 0.014638843 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.03214 -0.01462 -0.00806 -0.00660 0.00215 Eigenvalues --- 0.00700 0.01197 0.01331 0.01347 0.01900 Eigenvalues --- 0.02120 0.02471 0.02620 0.02844 0.03131 Eigenvalues --- 0.03465 0.03645 0.03856 0.03941 0.04047 Eigenvalues --- 0.04340 0.04920 0.05216 0.05382 0.06307 Eigenvalues --- 0.06689 0.06951 0.07666 0.08434 0.08966 Eigenvalues --- 0.10141 0.10444 0.12006 0.12137 0.13583 Eigenvalues --- 0.13833 0.14810 0.16781 0.18522 0.19353 Eigenvalues --- 0.20469 0.22085 0.22606 0.23555 0.25125 Eigenvalues --- 0.25865 0.28764 0.29837 0.30630 0.31946 Eigenvalues --- 0.32860 0.33246 0.33828 0.34105 0.34201 Eigenvalues --- 0.34806 0.34905 0.36342 0.36428 0.51498 Eigenvalues --- 0.52805 0.92972 0.944351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A43 D21 D24 D89 1 0.39948 -0.27506 -0.27201 -0.27097 -0.26979 D18 D90 D79 A45 D17 1 -0.25245 -0.24789 0.19258 0.18216 0.12895 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01393 -0.01393 -0.04590 -0.01462 2 R2 0.00049 -0.00049 0.00855 -0.03214 3 R3 0.00798 -0.00798 -0.00264 -0.00806 4 R4 -0.52610 0.52610 0.00937 -0.00660 5 R5 0.01241 -0.01241 -0.00433 0.00215 6 R6 0.00057 -0.00057 0.00749 0.00700 7 R7 -0.01034 0.01034 -0.00054 0.01197 8 R8 -0.42811 0.42811 0.00279 0.01331 9 R9 -0.01571 0.01571 0.00773 0.01347 10 R10 -0.00001 0.00001 0.00029 0.01900 11 R11 -0.00010 0.00010 0.00176 0.02120 12 R12 -0.00871 0.00871 -0.00280 0.02471 13 R13 -0.00064 0.00064 0.00813 0.02620 14 R14 0.02057 -0.02057 0.00099 0.02844 15 R15 -0.36101 0.36101 -0.00308 0.03131 16 R16 -0.00025 0.00025 -0.00207 0.03465 17 R17 -0.00025 0.00025 -0.00123 0.03645 18 R18 0.00809 -0.00809 -0.00664 0.03856 19 R19 0.01152 -0.01152 0.00227 0.03941 20 R20 -0.00041 0.00041 -0.00620 0.04047 21 R21 -0.00648 0.00648 -0.00322 0.04340 22 R22 -0.00896 0.00896 -0.00373 0.04920 23 R23 -0.00645 0.00645 -0.00324 0.05216 24 R24 0.00116 -0.00116 -0.00906 0.05382 25 R25 0.00238 -0.00238 -0.01256 0.06307 26 R26 -0.00032 0.00032 -0.00869 0.06689 27 A1 -0.02028 0.02028 0.00742 0.06951 28 A2 -0.00303 0.00303 0.00182 0.07666 29 A3 -0.04098 0.04098 0.01323 0.08434 30 A4 -0.01347 0.01347 -0.01505 0.08966 31 A5 0.01594 -0.01594 -0.00052 0.10141 32 A6 0.07336 -0.07336 0.00150 0.10444 33 A7 -0.01571 0.01571 0.01248 0.12006 34 A8 -0.00406 0.00406 0.00098 0.12137 35 A9 -0.03575 0.03575 -0.00014 0.13583 36 A10 -0.00934 0.00934 -0.02076 0.13833 37 A11 0.02448 -0.02448 -0.01129 0.14810 38 A12 0.04491 -0.04491 -0.00027 0.16781 39 A13 -0.01121 0.01121 -0.00467 0.18522 40 A14 0.00335 -0.00335 -0.00011 0.19353 41 A15 0.00785 -0.00785 0.00440 0.20469 42 A16 -0.01093 0.01093 -0.00112 0.22085 43 A17 0.00324 -0.00324 -0.00630 0.22606 44 A18 0.00774 -0.00774 0.00208 0.23555 45 A19 -0.00697 0.00697 -0.01581 0.25125 46 A20 -0.00678 0.00678 -0.00521 0.25865 47 A21 0.00104 -0.00104 -0.00161 0.28764 48 A22 0.00833 -0.00833 -0.00241 0.29837 49 A23 0.00628 -0.00628 0.00672 0.30630 50 A24 -0.00206 0.00206 -0.00366 0.31946 51 A25 -0.02673 0.02673 0.00008 0.32860 52 A26 -0.03040 0.03040 -0.00190 0.33246 53 A27 0.01262 -0.01262 0.00092 0.33828 54 A28 0.00481 -0.00481 0.00050 0.34105 55 A29 -0.00378 0.00378 0.00045 0.34201 56 A30 0.02154 -0.02154 -0.00128 0.34806 57 A31 -0.00385 0.00385 -0.00087 0.34905 58 A32 0.00432 -0.00432 0.00087 0.36342 59 A33 -0.00196 0.00196 0.00143 0.36428 60 A34 -0.00235 0.00235 -0.05276 0.51498 61 A35 0.12521 -0.12521 0.04800 0.52805 62 A36 -0.00545 0.00545 0.01072 0.92972 63 A37 -0.02847 0.02847 0.02941 0.94435 64 A38 -0.01807 0.01807 0.000001000.00000 65 A39 -0.01083 0.01083 0.000001000.00000 66 A40 0.01202 -0.01202 0.000001000.00000 67 A41 0.04695 -0.04695 0.000001000.00000 68 A42 0.13409 -0.13409 0.000001000.00000 69 A43 -0.03480 0.03480 0.000001000.00000 70 A44 0.02620 -0.02620 0.000001000.00000 71 A45 -0.00879 0.00879 0.000001000.00000 72 A46 -0.03837 0.03837 0.000001000.00000 73 A47 -0.01612 0.01612 0.000001000.00000 74 A48 0.00730 -0.00730 0.000001000.00000 75 A49 0.00885 -0.00885 0.000001000.00000 76 A50 0.00354 -0.00354 0.000001000.00000 77 A51 0.09933 -0.09933 0.000001000.00000 78 D1 -0.00614 0.00614 0.000001000.00000 79 D2 -0.00077 0.00077 0.000001000.00000 80 D3 0.02918 -0.02918 0.000001000.00000 81 D4 0.03455 -0.03455 0.000001000.00000 82 D5 -0.03719 0.03719 0.000001000.00000 83 D6 -0.03182 0.03182 0.000001000.00000 84 D7 -0.04568 0.04568 0.000001000.00000 85 D8 -0.06119 0.06119 0.000001000.00000 86 D9 -0.05601 0.05601 0.000001000.00000 87 D10 -0.00706 0.00706 0.000001000.00000 88 D11 -0.02257 0.02257 0.000001000.00000 89 D12 -0.01739 0.01739 0.000001000.00000 90 D13 -0.05698 0.05698 0.000001000.00000 91 D14 -0.07250 0.07250 0.000001000.00000 92 D15 -0.06731 0.06731 0.000001000.00000 93 D16 0.06589 -0.06589 0.000001000.00000 94 D17 0.07259 -0.07259 0.000001000.00000 95 D18 -0.14722 0.14722 0.000001000.00000 96 D19 0.02069 -0.02069 0.000001000.00000 97 D20 0.02739 -0.02739 0.000001000.00000 98 D21 -0.19241 0.19241 0.000001000.00000 99 D22 0.04165 -0.04165 0.000001000.00000 100 D23 0.04835 -0.04835 0.000001000.00000 101 D24 -0.17145 0.17145 0.000001000.00000 102 D25 -0.00461 0.00461 0.000001000.00000 103 D26 -0.00335 0.00335 0.000001000.00000 104 D27 -0.03180 0.03180 0.000001000.00000 105 D28 -0.03054 0.03054 0.000001000.00000 106 D29 -0.00083 0.00083 0.000001000.00000 107 D30 0.00044 -0.00044 0.000001000.00000 108 D31 0.01269 -0.01269 0.000001000.00000 109 D32 0.01491 -0.01491 0.000001000.00000 110 D33 0.00872 -0.00872 0.000001000.00000 111 D34 -0.01773 0.01773 0.000001000.00000 112 D35 -0.01550 0.01550 0.000001000.00000 113 D36 -0.02169 0.02169 0.000001000.00000 114 D37 0.03038 -0.03038 0.000001000.00000 115 D38 0.03260 -0.03260 0.000001000.00000 116 D39 0.02641 -0.02641 0.000001000.00000 117 D40 0.04629 -0.04629 0.000001000.00000 118 D41 0.02019 -0.02019 0.000001000.00000 119 D42 0.15260 -0.15260 0.000001000.00000 120 D43 0.06668 -0.06668 0.000001000.00000 121 D44 0.04058 -0.04058 0.000001000.00000 122 D45 0.17300 -0.17300 0.000001000.00000 123 D46 0.05094 -0.05094 0.000001000.00000 124 D47 0.02484 -0.02484 0.000001000.00000 125 D48 0.15726 -0.15726 0.000001000.00000 126 D49 0.01477 -0.01477 0.000001000.00000 127 D50 0.00932 -0.00932 0.000001000.00000 128 D51 0.01345 -0.01345 0.000001000.00000 129 D52 0.00800 -0.00800 0.000001000.00000 130 D53 0.02810 -0.02810 0.000001000.00000 131 D54 0.03515 -0.03515 0.000001000.00000 132 D55 0.02886 -0.02886 0.000001000.00000 133 D56 0.02556 -0.02556 0.000001000.00000 134 D57 0.03215 -0.03215 0.000001000.00000 135 D58 0.02560 -0.02560 0.000001000.00000 136 D59 0.02950 -0.02950 0.000001000.00000 137 D60 0.03610 -0.03610 0.000001000.00000 138 D61 0.02955 -0.02955 0.000001000.00000 139 D62 0.01645 -0.01645 0.000001000.00000 140 D63 0.02305 -0.02305 0.000001000.00000 141 D64 0.01650 -0.01650 0.000001000.00000 142 D65 0.08600 -0.08600 0.000001000.00000 143 D66 -0.02010 0.02010 0.000001000.00000 144 D67 -0.00135 0.00135 0.000001000.00000 145 D68 -0.00315 0.00315 0.000001000.00000 146 D69 -0.02433 0.02433 0.000001000.00000 147 D70 -0.00559 0.00559 0.000001000.00000 148 D71 -0.00738 0.00738 0.000001000.00000 149 D72 0.00368 -0.00368 0.000001000.00000 150 D73 0.00756 -0.00756 0.000001000.00000 151 D74 -0.02065 0.02065 0.000001000.00000 152 D75 0.12852 -0.12852 0.000001000.00000 153 D76 0.09400 -0.09400 0.000001000.00000 154 D77 -0.15025 0.15025 0.000001000.00000 155 D78 -0.00108 0.00108 0.000001000.00000 156 D79 -0.03560 0.03560 0.000001000.00000 157 D80 -0.13177 0.13177 0.000001000.00000 158 D81 0.01740 -0.01740 0.000001000.00000 159 D82 -0.01712 0.01712 0.000001000.00000 160 D83 0.09423 -0.09423 0.000001000.00000 161 D84 0.07167 -0.07167 0.000001000.00000 162 D85 0.08332 -0.08332 0.000001000.00000 163 D86 0.08733 -0.08733 0.000001000.00000 164 D87 0.00313 -0.00313 0.000001000.00000 165 D88 0.00715 -0.00715 0.000001000.00000 166 D89 0.01893 -0.01893 0.000001000.00000 167 D90 0.02294 -0.02294 0.000001000.00000 168 D91 -0.00403 0.00403 0.000001000.00000 169 D92 -0.00769 0.00769 0.000001000.00000 RFO step: Lambda0=3.916769887D-02 Lambda=-4.01659558D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.02236357 RMS(Int)= 0.00051125 Iteration 2 RMS(Cart)= 0.00062816 RMS(Int)= 0.00018158 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00018158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82049 -0.03673 0.00000 -0.03975 -0.03956 2.78094 R2 2.06353 -0.00389 0.00000 -0.00127 -0.00127 2.06226 R3 2.92964 -0.01130 0.00000 -0.00877 -0.00884 2.92079 R4 4.86707 0.01714 0.00000 0.16634 0.16648 5.03355 R5 2.82628 -0.01744 0.00000 -0.03780 -0.03783 2.78846 R6 2.06307 -0.00454 0.00000 -0.00185 -0.00185 2.06123 R7 2.93483 -0.01365 0.00000 -0.00602 -0.00596 2.92887 R8 4.05987 0.02776 0.00000 0.20383 0.20368 4.26354 R9 2.54902 0.02792 0.00000 0.02042 0.02061 2.56963 R10 2.05222 -0.00214 0.00000 -0.00032 -0.00032 2.05190 R11 2.05278 -0.00037 0.00000 0.00013 0.00013 2.05290 R12 2.07297 -0.00596 0.00000 0.00061 0.00058 2.07355 R13 2.06846 0.00111 0.00000 0.00071 0.00071 2.06917 R14 2.93540 -0.00509 0.00000 -0.00590 -0.00588 2.92952 R15 6.94867 -0.00493 0.00000 0.05788 0.05785 7.00653 R16 2.06848 0.00167 0.00000 0.00049 0.00049 2.06896 R17 2.07182 -0.00203 0.00000 -0.00074 -0.00074 2.07108 R18 2.86276 0.01170 0.00000 -0.01485 -0.01467 2.84810 R19 2.62338 -0.00619 0.00000 0.00005 -0.00010 2.62327 R20 2.26541 0.03172 0.00000 0.00213 0.00213 2.26754 R21 2.86683 -0.01791 0.00000 -0.04760 -0.04762 2.81921 R22 2.07239 -0.00040 0.00000 0.00025 0.00026 2.07265 R23 2.86921 -0.01348 0.00000 -0.00109 -0.00113 2.86808 R24 2.06849 -0.00347 0.00000 -0.00200 -0.00200 2.06649 R25 2.63107 0.00574 0.00000 0.00197 0.00169 2.63276 R26 2.26480 0.02163 0.00000 0.00136 0.00136 2.26615 A1 1.98784 0.00681 0.00000 0.01980 0.01959 2.00743 A2 1.90308 0.00200 0.00000 0.01671 0.01604 1.91912 A3 2.01416 -0.00223 0.00000 -0.01682 -0.01660 1.99757 A4 1.95286 -0.00058 0.00000 0.00671 0.00631 1.95917 A5 1.87132 -0.00172 0.00000 -0.00915 -0.00922 1.86210 A6 1.71756 -0.00620 0.00000 -0.02309 -0.02283 1.69473 A7 1.98514 0.00686 0.00000 0.02072 0.02041 2.00555 A8 1.90263 -0.00497 0.00000 0.02007 0.01946 1.92209 A9 2.00624 -0.00299 0.00000 -0.01535 -0.01518 1.99106 A10 1.95504 -0.00064 0.00000 0.00918 0.00852 1.96356 A11 1.73736 -0.00147 0.00000 -0.01563 -0.01550 1.72186 A12 1.87124 0.00350 0.00000 -0.02451 -0.02437 1.84687 A13 2.00761 0.00362 0.00000 0.00857 0.00835 2.01596 A14 2.12001 -0.00431 0.00000 0.00248 0.00255 2.12255 A15 2.15553 0.00066 0.00000 -0.01118 -0.01112 2.14441 A16 2.00887 -0.00245 0.00000 0.01101 0.01100 2.01987 A17 2.11987 -0.00070 0.00000 0.00054 0.00049 2.12036 A18 2.15439 0.00315 0.00000 -0.01171 -0.01176 2.14263 A19 1.91407 -0.00165 0.00000 0.00166 0.00176 1.91584 A20 1.90029 -0.00051 0.00000 -0.00347 -0.00343 1.89685 A21 1.91702 0.00146 0.00000 0.00704 0.00692 1.92394 A22 1.86452 -0.00201 0.00000 -0.00146 -0.00148 1.86304 A23 1.93265 0.00258 0.00000 -0.00335 -0.00332 1.92933 A24 1.93437 -0.00004 0.00000 -0.00069 -0.00072 1.93366 A25 1.60860 0.00389 0.00000 0.02808 0.02810 1.63670 A26 1.92270 0.00637 0.00000 0.01062 0.01041 1.93311 A27 1.89589 -0.00720 0.00000 -0.00603 -0.00594 1.88995 A28 1.91165 0.00171 0.00000 0.00022 0.00026 1.91191 A29 1.93491 0.00209 0.00000 -0.00052 -0.00056 1.93435 A30 1.93058 -0.00431 0.00000 -0.00493 -0.00477 1.92581 A31 1.86696 0.00110 0.00000 0.00026 0.00021 1.86718 A32 1.91230 0.00241 0.00000 -0.00688 -0.00658 1.90572 A33 2.24624 0.00773 0.00000 0.00293 0.00274 2.24898 A34 2.12465 -0.01018 0.00000 0.00392 0.00374 2.12839 A35 1.17483 0.06395 0.00000 -0.02730 -0.02703 1.14780 A36 1.95989 -0.00956 0.00000 -0.01373 -0.01368 1.94621 A37 2.31644 -0.01416 0.00000 -0.00877 -0.00868 2.30776 A38 1.83460 -0.00812 0.00000 0.01616 0.01584 1.85043 A39 1.89340 -0.03900 0.00000 0.01426 0.01366 1.90706 A40 1.98947 0.01937 0.00000 0.02011 0.01985 2.00932 A41 1.64099 0.01061 0.00000 0.01137 0.01125 1.65224 A42 1.05063 0.04674 0.00000 -0.02025 -0.02016 1.03047 A43 2.62915 -0.01584 0.00000 -0.04583 -0.04563 2.58351 A44 1.82425 0.01255 0.00000 -0.00033 -0.00016 1.82409 A45 2.01282 0.00559 0.00000 0.03465 0.03454 2.04736 A46 1.89135 -0.04029 0.00000 0.00376 0.00347 1.89482 A47 1.91424 -0.00328 0.00000 -0.00266 -0.00269 1.91155 A48 2.25065 0.00688 0.00000 0.00418 0.00416 2.25481 A49 2.11825 -0.00381 0.00000 -0.00162 -0.00163 2.11663 A50 1.93895 -0.00374 0.00000 -0.00645 -0.00661 1.93234 A51 0.79881 0.01258 0.00000 0.00371 0.00373 0.80255 D1 -3.11060 -0.00263 0.00000 0.00712 0.00730 -3.10330 D2 0.02005 -0.00209 0.00000 -0.00839 -0.00824 0.01180 D3 0.97781 -0.00853 0.00000 -0.02975 -0.02992 0.94789 D4 -2.17472 -0.00799 0.00000 -0.04527 -0.04546 -2.22018 D5 -0.93474 -0.00096 0.00000 -0.00283 -0.00294 -0.93768 D6 2.19591 -0.00042 0.00000 -0.01835 -0.01848 2.17743 D7 -0.92147 0.00229 0.00000 0.03143 0.03166 -0.88981 D8 1.20098 0.00423 0.00000 0.03355 0.03362 1.23460 D9 -3.04874 0.00242 0.00000 0.03057 0.03068 -3.01806 D10 -3.13633 -0.00769 0.00000 -0.01202 -0.01188 3.13497 D11 -1.01388 -0.00575 0.00000 -0.00990 -0.00993 -1.02381 D12 1.01959 -0.00756 0.00000 -0.01288 -0.01287 1.00672 D13 1.18422 -0.00249 0.00000 0.00755 0.00774 1.19196 D14 -2.97651 -0.00055 0.00000 0.00966 0.00969 -2.96682 D15 -0.94304 -0.00236 0.00000 0.00669 0.00675 -0.93629 D16 0.72143 -0.00297 0.00000 -0.00650 -0.00654 0.71489 D17 -1.10144 -0.00787 0.00000 -0.00112 -0.00120 -1.10264 D18 -2.39098 -0.02612 0.00000 -0.01990 -0.01963 -2.41062 D19 2.95668 0.00304 0.00000 -0.00048 -0.00055 2.95612 D20 1.13381 -0.00186 0.00000 0.00491 0.00479 1.13860 D21 -0.15573 -0.02011 0.00000 -0.01387 -0.01365 -0.16938 D22 -1.29968 -0.00073 0.00000 -0.00568 -0.00571 -1.30539 D23 -3.12255 -0.00563 0.00000 -0.00030 -0.00037 -3.12292 D24 1.87109 -0.02388 0.00000 -0.01908 -0.01880 1.85229 D25 3.11448 0.00005 0.00000 -0.00598 -0.00618 3.10830 D26 -0.01771 0.00358 0.00000 0.00840 0.00822 -0.00950 D27 -0.97342 0.00036 0.00000 0.03738 0.03762 -0.93580 D28 2.17757 0.00389 0.00000 0.05177 0.05202 2.22959 D29 1.12740 -0.00082 0.00000 0.01030 0.01028 1.13767 D30 -2.00480 0.00271 0.00000 0.02468 0.02467 -1.98013 D31 3.05490 0.00045 0.00000 -0.03099 -0.03120 3.02370 D32 -1.19390 -0.00318 0.00000 -0.03379 -0.03394 -1.22784 D33 0.92715 -0.00264 0.00000 -0.03245 -0.03270 0.89445 D34 -1.01569 0.00513 0.00000 0.01805 0.01811 -0.99758 D35 1.01869 0.00151 0.00000 0.01526 0.01536 1.03406 D36 3.13974 0.00204 0.00000 0.01659 0.01661 -3.12683 D37 0.87293 0.00496 0.00000 -0.00899 -0.00895 0.86397 D38 2.90731 0.00134 0.00000 -0.01178 -0.01170 2.89561 D39 -1.25482 0.00187 0.00000 -0.01045 -0.01046 -1.26528 D40 0.53620 0.01475 0.00000 0.01237 0.01264 0.54884 D41 -1.16905 -0.00233 0.00000 -0.00135 -0.00138 -1.17043 D42 2.18877 0.02192 0.00000 0.01105 0.01106 2.19982 D43 -1.59139 0.00889 0.00000 0.00507 0.00532 -1.58607 D44 2.98654 -0.00819 0.00000 -0.00866 -0.00870 2.97785 D45 0.06117 0.01606 0.00000 0.00375 0.00374 0.06491 D46 2.65420 0.00903 0.00000 0.01014 0.01037 2.66456 D47 0.94894 -0.00805 0.00000 -0.00359 -0.00365 0.94530 D48 -1.97642 0.01620 0.00000 0.00882 0.00879 -1.96764 D49 -0.00484 0.00436 0.00000 -0.00603 -0.00607 -0.01092 D50 -3.13525 0.00383 0.00000 0.00974 0.00960 -3.12565 D51 3.12714 0.00072 0.00000 -0.02066 -0.02059 3.10655 D52 -0.00327 0.00019 0.00000 -0.00489 -0.00491 -0.00818 D53 -0.44122 -0.00127 0.00000 -0.01772 -0.01757 -0.45879 D54 -2.49801 0.00134 0.00000 -0.01367 -0.01360 -2.51161 D55 1.67716 0.00115 0.00000 -0.00998 -0.00991 1.66725 D56 -0.00526 -0.00423 0.00000 0.00008 0.00011 -0.00515 D57 -2.10435 -0.00076 0.00000 0.00099 0.00108 -2.10327 D58 2.11074 -0.00070 0.00000 0.00414 0.00419 2.11493 D59 -2.12190 -0.00482 0.00000 -0.00448 -0.00451 -2.12640 D60 2.06220 -0.00134 0.00000 -0.00357 -0.00354 2.05866 D61 -0.00590 -0.00129 0.00000 -0.00042 -0.00043 -0.00632 D62 2.09526 -0.00394 0.00000 -0.00010 -0.00011 2.09514 D63 -0.00383 -0.00046 0.00000 0.00082 0.00085 -0.00298 D64 -2.07193 -0.00041 0.00000 0.00397 0.00397 -2.06796 D65 -0.46458 -0.00682 0.00000 -0.01913 -0.01879 -0.48337 D66 -1.90407 0.00355 0.00000 0.01548 0.01570 -1.88837 D67 -0.01495 0.00532 0.00000 -0.00922 -0.00937 -0.02432 D68 2.11954 0.00288 0.00000 0.03124 0.03143 2.15097 D69 1.24036 0.01674 0.00000 0.02791 0.02808 1.26844 D70 3.12949 0.01851 0.00000 0.00321 0.00301 3.13250 D71 -1.01921 0.01608 0.00000 0.04368 0.04381 -0.97540 D72 0.02763 0.00163 0.00000 0.00767 0.00772 0.03536 D73 -3.11657 -0.01044 0.00000 -0.00374 -0.00364 -3.12021 D74 0.19081 0.00570 0.00000 -0.00132 -0.00133 0.18948 D75 1.24206 0.05598 0.00000 -0.01933 -0.01931 1.22275 D76 -2.96661 0.01776 0.00000 0.00439 0.00491 -2.96170 D77 -1.05314 -0.05988 0.00000 0.02494 0.02500 -1.02814 D78 -0.00189 -0.00960 0.00000 0.00694 0.00703 0.00514 D79 2.07263 -0.04781 0.00000 0.03066 0.03124 2.10387 D80 -3.12417 -0.01744 0.00000 -0.01420 -0.01442 -3.13859 D81 -2.07292 0.03284 0.00000 -0.03221 -0.03240 -2.10531 D82 0.00160 -0.00537 0.00000 -0.00849 -0.00818 -0.00658 D83 2.29787 0.02933 0.00000 -0.04520 -0.04537 2.25251 D84 -1.94811 0.00480 0.00000 -0.00350 -0.00328 -1.95139 D85 1.52404 0.03017 0.00000 0.00500 0.00492 1.52895 D86 -1.62788 0.00571 0.00000 -0.00639 -0.00647 -1.63434 D87 0.01816 0.01108 0.00000 -0.00272 -0.00268 0.01548 D88 -3.13375 -0.01338 0.00000 -0.01411 -0.01407 3.13537 D89 -2.13692 0.01870 0.00000 -0.04539 -0.04550 -2.18242 D90 0.99435 -0.00576 0.00000 -0.05678 -0.05688 0.93747 D91 -0.02896 -0.00808 0.00000 -0.00303 -0.00311 -0.03208 D92 3.12203 0.01412 0.00000 0.00731 0.00717 3.12920 Item Value Threshold Converged? Maximum Force 0.063946 0.000450 NO RMS Force 0.014639 0.000300 NO Maximum Displacement 0.099130 0.001800 NO RMS Displacement 0.022605 0.001200 NO Predicted change in Energy=-1.112631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123402 1.324741 0.164921 2 6 0 -1.122710 -1.309362 0.171780 3 6 0 -0.997113 -0.667381 1.494446 4 6 0 -1.005215 0.692374 1.488467 5 1 0 -1.091041 2.415551 0.170072 6 1 0 -1.082363 -2.399295 0.184445 7 1 0 -0.883129 -1.251967 2.402339 8 1 0 -0.905487 1.284870 2.393540 9 6 0 -2.374864 -0.770625 -0.565805 10 1 0 -2.396956 -1.158975 -1.591821 11 1 0 -3.269445 -1.153946 -0.064086 12 6 0 -2.368492 0.779586 -0.570941 13 1 0 -3.261041 1.174228 -0.074645 14 1 0 -2.380939 1.157199 -1.599727 15 6 0 0.985291 -0.963015 0.252360 16 6 0 0.618878 -0.921155 -1.208970 17 6 0 0.689471 0.513996 -1.610232 18 6 0 1.106342 1.242415 -0.345675 19 8 0 1.282934 0.321955 0.685134 20 1 0 1.280937 -1.593983 -1.767492 21 1 0 1.387222 0.777542 -2.409930 22 8 0 1.048900 -1.910661 0.985678 23 8 0 1.299393 2.413514 -0.174411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.634112 0.000000 3 C 2.398361 1.475588 0.000000 4 C 1.471609 2.398836 1.359791 0.000000 5 H 1.091301 3.725048 3.356673 2.171375 0.000000 6 H 3.724314 1.090754 2.173223 3.356314 4.814875 7 H 3.420994 2.244122 1.085819 2.151866 4.298480 8 H 2.239603 3.422490 2.151290 1.086349 2.501335 9 C 2.547681 1.549890 2.480623 2.869902 3.513038 10 H 3.298018 2.180965 3.424364 3.853908 4.193675 11 H 3.286614 2.165239 2.798081 3.308482 4.188267 12 C 1.545618 2.543092 2.870578 2.471294 2.203942 13 H 2.156280 3.286549 3.313448 2.786441 2.511905 14 H 2.173350 3.287142 3.849412 3.412569 2.525762 15 C 3.112565 2.137783 2.357987 2.868864 3.966438 16 C 3.157082 2.256170 3.159792 3.537982 3.994894 17 C 2.663641 3.127971 3.725486 3.536342 3.155252 18 C 2.288940 3.427535 3.384951 2.850490 2.543764 19 O 2.658319 2.951584 2.613884 2.453198 3.206897 20 H 4.246648 3.101500 4.085137 4.588593 5.045473 21 H 3.637653 4.161749 4.797604 4.574768 3.934624 22 O 3.982507 2.395804 2.447603 3.353800 4.894963 23 O 2.677781 4.454912 4.189384 3.322455 2.415129 6 7 8 9 10 6 H 0.000000 7 H 2.505017 0.000000 8 H 4.299356 2.536951 0.000000 9 C 2.210430 3.356612 3.891253 0.000000 10 H 2.534102 4.272427 4.907133 1.097275 0.000000 11 H 2.529030 3.433273 4.192379 1.094957 1.759328 12 C 3.511414 3.895370 3.344225 1.550233 2.191124 13 H 4.193308 4.204324 3.413622 2.192943 2.914155 14 H 4.185478 4.905513 4.259042 2.187588 2.316243 15 C 2.518473 2.863022 3.634924 3.463676 3.857330 16 C 2.649665 3.925177 4.490914 3.065748 3.049326 17 C 3.853249 4.657513 4.378165 3.482992 3.510727 18 C 4.281765 4.210881 3.398905 4.027355 4.426358 19 O 3.640127 3.180857 2.938544 4.017222 4.573759 20 H 3.169191 4.710376 5.512026 3.935334 3.707694 21 H 4.787685 5.694851 5.346701 4.466644 4.328903 22 O 2.328738 2.484661 4.001640 3.927969 4.368347 23 O 5.381884 4.983853 3.567871 4.877715 5.332422 11 12 13 14 15 11 H 0.000000 12 C 2.192525 0.000000 13 H 2.328213 1.094849 0.000000 14 H 2.913594 1.095969 1.760893 0.000000 15 C 4.270757 3.868119 4.765088 4.388284 0.000000 16 C 4.060050 3.496281 4.553140 3.670306 1.507148 17 C 4.565700 3.240649 4.289578 3.137075 2.395479 18 C 4.996934 3.512752 4.376315 3.706891 2.288279 19 O 4.843941 3.888453 4.685226 4.397976 1.388176 20 H 4.878647 4.514853 5.581961 4.583284 2.136663 21 H 5.560411 4.181779 5.217016 3.872932 3.206068 22 O 4.508073 4.619422 5.405221 5.278246 1.199931 23 O 5.797691 4.034890 4.726874 4.141823 3.417856 16 17 18 19 20 16 C 0.000000 17 C 1.491862 0.000000 18 C 2.379902 1.517721 0.000000 19 O 2.360916 2.378610 1.393198 0.000000 20 H 1.096799 2.195026 3.177609 3.112265 0.000000 21 H 2.217708 1.093540 2.134513 3.130153 2.459300 22 O 2.445510 3.570280 3.423111 2.264878 2.781019 23 O 3.557166 2.457998 1.199197 2.261351 4.312573 21 22 23 21 H 0.000000 22 O 4.344082 0.000000 23 O 2.771582 4.484087 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394076 -1.468452 -0.439559 2 6 0 -1.396615 0.867520 0.250875 3 6 0 -1.176621 0.669199 -1.194681 4 6 0 -0.665957 -0.540306 -1.548730 5 1 0 0.050235 -2.420968 -0.733223 6 1 0 -1.775677 1.852300 0.527035 7 1 0 -1.390275 1.452495 -1.915655 8 1 0 -0.444452 -0.806319 -2.578452 9 6 0 -2.264038 -0.283347 0.821174 10 1 0 -2.323751 -0.196908 1.913408 11 1 0 -3.284764 -0.175274 0.439901 12 6 0 -1.667683 -1.655693 0.415895 13 1 0 -2.389904 -2.237472 -0.166020 14 1 0 -1.426744 -2.244823 1.308095 15 6 0 0.663305 1.412735 0.078868 16 6 0 0.496967 0.876361 1.477485 17 6 0 1.150375 -0.464781 1.484577 18 6 0 1.676995 -0.638753 0.071820 19 8 0 1.380054 0.496705 -0.678887 20 1 0 0.908141 1.598508 2.193312 21 1 0 1.976165 -0.616760 2.185149 22 8 0 0.283643 2.455478 -0.377616 23 8 0 2.281942 -1.558644 -0.403484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1670591 1.0114463 0.8003588 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.1468041903 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.38D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 0.011194 -0.012290 0.017909 Ang= 2.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.492867274 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.065731609 0.010241665 0.038002106 2 6 -0.060451242 -0.013580887 0.007441142 3 6 -0.023785355 -0.017863309 -0.024651762 4 6 -0.008532055 0.027768743 -0.034450532 5 1 0.009322274 -0.003684436 -0.005274433 6 1 0.006049827 0.004272795 -0.001433086 7 1 0.006997552 -0.000434536 -0.003259797 8 1 0.009143167 0.000920482 -0.001848417 9 6 0.016341820 0.002088037 -0.008658529 10 1 0.000364293 0.000599916 0.002135027 11 1 0.000765073 -0.001713634 0.002015538 12 6 0.018597453 -0.001729105 -0.014071469 13 1 0.000442216 0.002016180 0.002246220 14 1 -0.001417005 0.000184193 0.001836555 15 6 0.030300414 0.010638580 -0.024455724 16 6 0.024150106 0.055700623 0.030798879 17 6 0.029752202 -0.040993272 0.065837676 18 6 -0.009842611 -0.008707558 -0.027498595 19 8 0.017220354 -0.011029931 0.003029973 20 1 -0.029192400 -0.014781052 -0.007368588 21 1 -0.026870664 0.007086680 -0.016814227 22 8 0.037463048 -0.023538604 0.014319776 23 8 0.018913141 0.016538431 0.002122268 ------------------------------------------------------------------- Cartesian Forces: Max 0.065837676 RMS 0.022210817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057058653 RMS 0.013585261 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.03232 -0.01886 -0.00770 -0.00613 0.00222 Eigenvalues --- 0.00714 0.01196 0.01319 0.01357 0.01897 Eigenvalues --- 0.02116 0.02479 0.02620 0.02843 0.03133 Eigenvalues --- 0.03462 0.03641 0.03855 0.03939 0.04038 Eigenvalues --- 0.04341 0.04904 0.05211 0.05357 0.06288 Eigenvalues --- 0.06685 0.06935 0.07654 0.08435 0.08986 Eigenvalues --- 0.10135 0.10436 0.12002 0.12127 0.13570 Eigenvalues --- 0.13794 0.14792 0.16772 0.18505 0.19273 Eigenvalues --- 0.20438 0.22069 0.22590 0.23546 0.25117 Eigenvalues --- 0.25859 0.28749 0.29833 0.30622 0.31930 Eigenvalues --- 0.32852 0.33244 0.33827 0.34105 0.34200 Eigenvalues --- 0.34805 0.34904 0.36342 0.36428 0.51468 Eigenvalues --- 0.52645 0.92972 0.944381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A43 D89 D21 D24 1 0.37937 -0.28140 -0.27443 -0.26297 -0.26058 D90 D18 D79 A45 D82 1 -0.24703 -0.24261 0.19991 0.18207 0.13800 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02020 -0.02020 -0.03081 -0.01886 2 R2 0.00070 -0.00070 0.01241 -0.03232 3 R3 0.00852 -0.00852 -0.00248 -0.00770 4 R4 -0.54010 0.54010 0.01136 -0.00613 5 R5 0.01666 -0.01666 -0.00514 0.00222 6 R6 0.00087 -0.00087 0.00707 0.00714 7 R7 -0.00772 0.00772 -0.00082 0.01196 8 R8 -0.45824 0.45824 0.00486 0.01319 9 R9 -0.02164 0.02164 0.00666 0.01357 10 R10 0.00004 -0.00004 0.00071 0.01897 11 R11 -0.00013 0.00013 0.00177 0.02116 12 R12 -0.01002 0.01002 0.00320 0.02479 13 R13 -0.00077 0.00077 0.00756 0.02620 14 R14 0.02221 -0.02221 0.00120 0.02843 15 R15 -0.34511 0.34511 -0.00276 0.03133 16 R16 -0.00033 0.00033 -0.00152 0.03462 17 R17 -0.00016 0.00016 -0.00139 0.03641 18 R18 0.00995 -0.00995 -0.00583 0.03855 19 R19 0.01122 -0.01122 0.00315 0.03939 20 R20 -0.00073 0.00073 -0.00512 0.04038 21 R21 0.00246 -0.00246 -0.00352 0.04341 22 R22 -0.00745 0.00745 -0.00372 0.04904 23 R23 -0.00587 0.00587 -0.00235 0.05211 24 R24 0.00150 -0.00150 -0.00891 0.05357 25 R25 0.00229 -0.00229 -0.01155 0.06288 26 R26 -0.00052 0.00052 -0.00830 0.06685 27 A1 -0.02462 0.02462 0.00494 0.06935 28 A2 -0.00413 0.00413 0.00058 0.07654 29 A3 -0.03916 0.03916 0.01282 0.08435 30 A4 -0.01393 0.01393 -0.01629 0.08986 31 A5 0.01750 -0.01750 -0.00042 0.10135 32 A6 0.07963 -0.07963 0.00195 0.10436 33 A7 -0.01936 0.01936 0.01231 0.12002 34 A8 -0.00717 0.00717 0.00168 0.12127 35 A9 -0.03162 0.03162 -0.00044 0.13570 36 A10 -0.00978 0.00978 -0.02077 0.13794 37 A11 0.02405 -0.02405 -0.01212 0.14792 38 A12 0.05152 -0.05152 -0.00085 0.16772 39 A13 -0.01353 0.01353 -0.00326 0.18505 40 A14 0.00334 -0.00334 -0.00032 0.19273 41 A15 0.01020 -0.01020 0.00484 0.20438 42 A16 -0.01192 0.01192 -0.00089 0.22069 43 A17 0.00290 -0.00290 -0.00582 0.22590 44 A18 0.00919 -0.00919 0.00214 0.23546 45 A19 -0.00686 0.00686 -0.01498 0.25117 46 A20 -0.00724 0.00724 -0.00472 0.25859 47 A21 0.00103 -0.00103 -0.00199 0.28749 48 A22 0.00921 -0.00921 -0.00242 0.29833 49 A23 0.00532 -0.00532 0.00596 0.30622 50 A24 -0.00154 0.00154 -0.00329 0.31930 51 A25 -0.03378 0.03378 -0.00027 0.32852 52 A26 -0.03472 0.03472 -0.00176 0.33244 53 A27 0.01434 -0.01434 0.00073 0.33827 54 A28 0.00558 -0.00558 0.00046 0.34105 55 A29 -0.00334 0.00334 0.00036 0.34200 56 A30 0.02349 -0.02349 -0.00116 0.34805 57 A31 -0.00425 0.00425 -0.00082 0.34904 58 A32 0.00495 -0.00495 0.00086 0.36342 59 A33 -0.00221 0.00221 0.00130 0.36428 60 A34 -0.00267 0.00267 -0.04891 0.51468 61 A35 0.12284 -0.12284 0.04299 0.52645 62 A36 -0.00408 0.00408 0.00992 0.92972 63 A37 -0.02498 0.02498 0.02724 0.94438 64 A38 -0.01989 0.01989 0.000001000.00000 65 A39 -0.01248 0.01248 0.000001000.00000 66 A40 0.00780 -0.00780 0.000001000.00000 67 A41 0.04286 -0.04286 0.000001000.00000 68 A42 0.13081 -0.13081 0.000001000.00000 69 A43 -0.02338 0.02338 0.000001000.00000 70 A44 0.02501 -0.02501 0.000001000.00000 71 A45 -0.01762 0.01762 0.000001000.00000 72 A46 -0.02951 0.02951 0.000001000.00000 73 A47 -0.01493 0.01493 0.000001000.00000 74 A48 0.00629 -0.00629 0.000001000.00000 75 A49 0.00874 -0.00874 0.000001000.00000 76 A50 0.00479 -0.00479 0.000001000.00000 77 A51 0.09142 -0.09142 0.000001000.00000 78 D1 -0.00614 0.00614 0.000001000.00000 79 D2 0.00115 -0.00115 0.000001000.00000 80 D3 0.03692 -0.03692 0.000001000.00000 81 D4 0.04420 -0.04420 0.000001000.00000 82 D5 -0.03699 0.03699 0.000001000.00000 83 D6 -0.02971 0.02971 0.000001000.00000 84 D7 -0.05300 0.05300 0.000001000.00000 85 D8 -0.06945 0.06945 0.000001000.00000 86 D9 -0.06345 0.06345 0.000001000.00000 87 D10 -0.00518 0.00518 0.000001000.00000 88 D11 -0.02162 0.02162 0.000001000.00000 89 D12 -0.01563 0.01563 0.000001000.00000 90 D13 -0.05953 0.05953 0.000001000.00000 91 D14 -0.07598 0.07598 0.000001000.00000 92 D15 -0.06998 0.06998 0.000001000.00000 93 D16 0.06667 -0.06667 0.000001000.00000 94 D17 0.07184 -0.07184 0.000001000.00000 95 D18 -0.12707 0.12707 0.000001000.00000 96 D19 0.01923 -0.01923 0.000001000.00000 97 D20 0.02441 -0.02441 0.000001000.00000 98 D21 -0.17450 0.17450 0.000001000.00000 99 D22 0.04045 -0.04045 0.000001000.00000 100 D23 0.04562 -0.04562 0.000001000.00000 101 D24 -0.15328 0.15328 0.000001000.00000 102 D25 -0.00347 0.00347 0.000001000.00000 103 D26 -0.00405 0.00405 0.000001000.00000 104 D27 -0.03944 0.03944 0.000001000.00000 105 D28 -0.04001 0.04001 0.000001000.00000 106 D29 0.00046 -0.00046 0.000001000.00000 107 D30 -0.00012 0.00012 0.000001000.00000 108 D31 0.01842 -0.01842 0.000001000.00000 109 D32 0.02153 -0.02153 0.000001000.00000 110 D33 0.01562 -0.01562 0.000001000.00000 111 D34 -0.02187 0.02187 0.000001000.00000 112 D35 -0.01877 0.01877 0.000001000.00000 113 D36 -0.02468 0.02468 0.000001000.00000 114 D37 0.02859 -0.02859 0.000001000.00000 115 D38 0.03170 -0.03170 0.000001000.00000 116 D39 0.02579 -0.02579 0.000001000.00000 117 D40 0.03760 -0.03760 0.000001000.00000 118 D41 0.01809 -0.01809 0.000001000.00000 119 D42 0.13696 -0.13696 0.000001000.00000 120 D43 0.06022 -0.06022 0.000001000.00000 121 D44 0.04071 -0.04071 0.000001000.00000 122 D45 0.15958 -0.15958 0.000001000.00000 123 D46 0.04537 -0.04537 0.000001000.00000 124 D47 0.02586 -0.02586 0.000001000.00000 125 D48 0.14473 -0.14473 0.000001000.00000 126 D49 0.01673 -0.01673 0.000001000.00000 127 D50 0.00945 -0.00945 0.000001000.00000 128 D51 0.01721 -0.01721 0.000001000.00000 129 D52 0.00993 -0.00993 0.000001000.00000 130 D53 0.03326 -0.03326 0.000001000.00000 131 D54 0.04029 -0.04029 0.000001000.00000 132 D55 0.03348 -0.03348 0.000001000.00000 133 D56 0.02652 -0.02652 0.000001000.00000 134 D57 0.03366 -0.03366 0.000001000.00000 135 D58 0.02618 -0.02618 0.000001000.00000 136 D59 0.03094 -0.03094 0.000001000.00000 137 D60 0.03808 -0.03808 0.000001000.00000 138 D61 0.03059 -0.03059 0.000001000.00000 139 D62 0.01713 -0.01713 0.000001000.00000 140 D63 0.02427 -0.02427 0.000001000.00000 141 D64 0.01679 -0.01679 0.000001000.00000 142 D65 0.08450 -0.08450 0.000001000.00000 143 D66 -0.02256 0.02256 0.000001000.00000 144 D67 0.00069 -0.00069 0.000001000.00000 145 D68 -0.00961 0.00961 0.000001000.00000 146 D69 -0.02810 0.02810 0.000001000.00000 147 D70 -0.00485 0.00485 0.000001000.00000 148 D71 -0.01515 0.01515 0.000001000.00000 149 D72 0.00181 -0.00181 0.000001000.00000 150 D73 0.00689 -0.00689 0.000001000.00000 151 D74 -0.02042 0.02042 0.000001000.00000 152 D75 0.12427 -0.12427 0.000001000.00000 153 D76 0.09476 -0.09476 0.000001000.00000 154 D77 -0.14702 0.14702 0.000001000.00000 155 D78 -0.00233 0.00233 0.000001000.00000 156 D79 -0.03184 0.03184 0.000001000.00000 157 D80 -0.12175 0.12175 0.000001000.00000 158 D81 0.02294 -0.02294 0.000001000.00000 159 D82 -0.00657 0.00657 0.000001000.00000 160 D83 0.10035 -0.10035 0.000001000.00000 161 D84 0.07077 -0.07077 0.000001000.00000 162 D85 0.07782 -0.07782 0.000001000.00000 163 D86 0.08339 -0.08339 0.000001000.00000 164 D87 0.00327 -0.00327 0.000001000.00000 165 D88 0.00883 -0.00883 0.000001000.00000 166 D89 0.02589 -0.02589 0.000001000.00000 167 D90 0.03146 -0.03146 0.000001000.00000 168 D91 -0.00295 0.00295 0.000001000.00000 169 D92 -0.00799 0.00799 0.000001000.00000 RFO step: Lambda0=2.278918887D-02 Lambda=-4.31397784D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.02335611 RMS(Int)= 0.00154132 Iteration 2 RMS(Cart)= 0.00235083 RMS(Int)= 0.00023012 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00023011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78094 -0.03571 0.00000 -0.04168 -0.04146 2.73947 R2 2.06226 -0.00343 0.00000 -0.00115 -0.00115 2.06111 R3 2.92079 -0.00963 0.00000 -0.00773 -0.00786 2.91294 R4 5.03355 0.01933 0.00000 0.13696 0.13721 5.17076 R5 2.78846 -0.01895 0.00000 -0.04454 -0.04460 2.74386 R6 2.06123 -0.00406 0.00000 -0.00175 -0.00175 2.05948 R7 2.92887 -0.01352 0.00000 -0.00719 -0.00706 2.92181 R8 4.26354 0.03203 0.00000 0.22166 0.22142 4.48496 R9 2.56963 0.02846 0.00000 0.02458 0.02476 2.59440 R10 2.05190 -0.00176 0.00000 -0.00011 -0.00011 2.05179 R11 2.05290 -0.00020 0.00000 0.00012 0.00012 2.05302 R12 2.07355 -0.00580 0.00000 0.00081 0.00076 2.07431 R13 2.06917 0.00090 0.00000 0.00059 0.00059 2.06975 R14 2.92952 -0.00346 0.00000 -0.00517 -0.00513 2.92439 R15 7.00653 -0.00415 0.00000 0.04001 0.03997 7.04649 R16 2.06896 0.00138 0.00000 0.00014 0.00014 2.06911 R17 2.07108 -0.00164 0.00000 -0.00061 -0.00061 2.07047 R18 2.84810 0.00996 0.00000 -0.01431 -0.01405 2.83405 R19 2.62327 -0.00451 0.00000 0.00392 0.00377 2.62704 R20 2.26754 0.02933 0.00000 0.00108 0.00108 2.26862 R21 2.81921 -0.02163 0.00000 -0.05510 -0.05510 2.76411 R22 2.07265 -0.00109 0.00000 -0.00077 -0.00075 2.07190 R23 2.86808 -0.01256 0.00000 0.00521 0.00512 2.87320 R24 2.06649 -0.00314 0.00000 -0.00152 -0.00152 2.06497 R25 2.63276 0.00590 0.00000 -0.00201 -0.00237 2.63040 R26 2.26615 0.01950 0.00000 0.00053 0.00053 2.26668 A1 2.00743 0.00618 0.00000 0.01716 0.01693 2.02436 A2 1.91912 0.00327 0.00000 0.01754 0.01681 1.93593 A3 1.99757 -0.00348 0.00000 -0.01625 -0.01594 1.98163 A4 1.95917 -0.00097 0.00000 0.00602 0.00569 1.96487 A5 1.86210 -0.00112 0.00000 -0.01010 -0.01023 1.85186 A6 1.69473 -0.00612 0.00000 -0.02143 -0.02109 1.67364 A7 2.00555 0.00662 0.00000 0.02210 0.02170 2.02725 A8 1.92209 -0.00313 0.00000 0.02423 0.02341 1.94550 A9 1.99106 -0.00354 0.00000 -0.01893 -0.01874 1.97232 A10 1.96356 -0.00046 0.00000 0.00791 0.00702 1.97059 A11 1.72186 -0.00179 0.00000 -0.01332 -0.01315 1.70871 A12 1.84687 0.00211 0.00000 -0.03126 -0.03106 1.81581 A13 2.01596 0.00369 0.00000 0.00796 0.00768 2.02364 A14 2.12255 -0.00381 0.00000 0.00369 0.00376 2.12632 A15 2.14441 0.00004 0.00000 -0.01203 -0.01196 2.13245 A16 2.01987 -0.00257 0.00000 0.01115 0.01113 2.03100 A17 2.12036 -0.00012 0.00000 0.00014 0.00007 2.12043 A18 2.14263 0.00269 0.00000 -0.01172 -0.01178 2.13085 A19 1.91584 -0.00147 0.00000 0.00155 0.00168 1.91751 A20 1.89685 -0.00105 0.00000 -0.00520 -0.00521 1.89165 A21 1.92394 0.00196 0.00000 0.00786 0.00777 1.93171 A22 1.86304 -0.00164 0.00000 -0.00083 -0.00083 1.86221 A23 1.92933 0.00214 0.00000 -0.00270 -0.00274 1.92659 A24 1.93366 -0.00011 0.00000 -0.00102 -0.00102 1.93264 A25 1.63670 0.00466 0.00000 0.03426 0.03426 1.67096 A26 1.93311 0.00503 0.00000 0.00886 0.00852 1.94163 A27 1.88995 -0.00637 0.00000 -0.00544 -0.00532 1.88463 A28 1.91191 0.00191 0.00000 0.00071 0.00079 1.91270 A29 1.93435 0.00194 0.00000 -0.00149 -0.00151 1.93284 A30 1.92581 -0.00335 0.00000 -0.00297 -0.00276 1.92305 A31 1.86718 0.00064 0.00000 -0.00003 -0.00008 1.86709 A32 1.90572 0.00072 0.00000 -0.00881 -0.00843 1.89729 A33 2.24898 0.00730 0.00000 0.00322 0.00294 2.25192 A34 2.12839 -0.00819 0.00000 0.00532 0.00505 2.13343 A35 1.14780 0.05706 0.00000 -0.02856 -0.02805 1.11975 A36 1.94621 -0.00975 0.00000 -0.02020 -0.02014 1.92607 A37 2.30776 -0.01264 0.00000 -0.00596 -0.00596 2.30180 A38 1.85043 -0.00600 0.00000 0.01974 0.01920 1.86963 A39 1.90706 -0.03463 0.00000 0.01575 0.01493 1.92198 A40 2.00932 0.01808 0.00000 0.02211 0.02178 2.03110 A41 1.65224 0.01139 0.00000 0.02007 0.01992 1.67216 A42 1.03047 0.04199 0.00000 -0.00972 -0.00950 1.02098 A43 2.58351 -0.01492 0.00000 -0.04859 -0.04845 2.53507 A44 1.82409 0.01270 0.00000 -0.00223 -0.00200 1.82209 A45 2.04736 0.00375 0.00000 0.02864 0.02860 2.07596 A46 1.89482 -0.03451 0.00000 -0.00266 -0.00265 1.89217 A47 1.91155 -0.00438 0.00000 -0.00171 -0.00180 1.90975 A48 2.25481 0.00594 0.00000 0.00090 0.00094 2.25574 A49 2.11663 -0.00199 0.00000 0.00069 0.00073 2.11736 A50 1.93234 -0.00317 0.00000 -0.00734 -0.00755 1.92479 A51 0.80255 0.01191 0.00000 0.00902 0.00899 0.81154 D1 -3.10330 -0.00208 0.00000 0.00641 0.00656 -3.09674 D2 0.01180 -0.00217 0.00000 -0.01185 -0.01171 0.00010 D3 0.94789 -0.00869 0.00000 -0.03134 -0.03147 0.91642 D4 -2.22018 -0.00877 0.00000 -0.04959 -0.04974 -2.26993 D5 -0.93768 -0.00134 0.00000 -0.00706 -0.00717 -0.94485 D6 2.17743 -0.00142 0.00000 -0.02531 -0.02545 2.15199 D7 -0.88981 0.00334 0.00000 0.03172 0.03193 -0.85788 D8 1.23460 0.00473 0.00000 0.03186 0.03188 1.26649 D9 -3.01806 0.00297 0.00000 0.02917 0.02925 -2.98881 D10 3.13497 -0.00691 0.00000 -0.01079 -0.01063 3.12434 D11 -1.02381 -0.00552 0.00000 -0.01065 -0.01067 -1.03448 D12 1.00672 -0.00728 0.00000 -0.01334 -0.01331 0.99341 D13 1.19196 -0.00239 0.00000 0.00921 0.00944 1.20139 D14 -2.96682 -0.00100 0.00000 0.00934 0.00939 -2.95742 D15 -0.93629 -0.00276 0.00000 0.00665 0.00676 -0.92953 D16 0.71489 -0.00175 0.00000 -0.00275 -0.00278 0.71210 D17 -1.10264 -0.00697 0.00000 0.01121 0.01104 -1.09160 D18 -2.41062 -0.02449 0.00000 -0.01646 -0.01615 -2.42676 D19 2.95612 0.00294 0.00000 -0.00032 -0.00036 2.95577 D20 1.13860 -0.00227 0.00000 0.01364 0.01347 1.15207 D21 -0.16938 -0.01980 0.00000 -0.01403 -0.01372 -0.18310 D22 -1.30539 -0.00083 0.00000 -0.00510 -0.00502 -1.31041 D23 -3.12292 -0.00605 0.00000 0.00886 0.00881 -3.11411 D24 1.85229 -0.02358 0.00000 -0.01882 -0.01838 1.83391 D25 3.10830 -0.00022 0.00000 -0.00803 -0.00835 3.09996 D26 -0.00950 0.00343 0.00000 0.00957 0.00932 -0.00018 D27 -0.93580 0.00192 0.00000 0.04266 0.04294 -0.89285 D28 2.22959 0.00557 0.00000 0.06027 0.06061 2.29020 D29 1.13767 0.00005 0.00000 0.00729 0.00722 1.14490 D30 -1.98013 0.00370 0.00000 0.02489 0.02489 -1.95524 D31 3.02370 -0.00064 0.00000 -0.03591 -0.03621 2.98750 D32 -1.22784 -0.00403 0.00000 -0.03900 -0.03923 -1.26708 D33 0.89445 -0.00362 0.00000 -0.03870 -0.03900 0.85545 D34 -0.99758 0.00534 0.00000 0.02092 0.02094 -0.97664 D35 1.03406 0.00195 0.00000 0.01783 0.01791 1.05197 D36 -3.12683 0.00236 0.00000 0.01813 0.01814 -3.10869 D37 0.86397 0.00416 0.00000 -0.00739 -0.00732 0.85665 D38 2.89561 0.00077 0.00000 -0.01049 -0.01035 2.88526 D39 -1.26528 0.00118 0.00000 -0.01018 -0.01012 -1.27540 D40 0.54884 0.01408 0.00000 0.02461 0.02489 0.57373 D41 -1.17043 -0.00181 0.00000 0.00345 0.00333 -1.16710 D42 2.19982 0.02019 0.00000 0.02399 0.02387 2.22369 D43 -1.58607 0.00897 0.00000 0.01542 0.01575 -1.57032 D44 2.97785 -0.00692 0.00000 -0.00574 -0.00581 2.97204 D45 0.06491 0.01508 0.00000 0.01480 0.01473 0.07964 D46 2.66456 0.00951 0.00000 0.02179 0.02218 2.68674 D47 0.94530 -0.00638 0.00000 0.00062 0.00062 0.94591 D48 -1.96764 0.01562 0.00000 0.02117 0.02116 -1.94648 D49 -0.01092 0.00367 0.00000 -0.00750 -0.00751 -0.01843 D50 -3.12565 0.00381 0.00000 0.01081 0.01067 -3.11498 D51 3.10655 -0.00008 0.00000 -0.02511 -0.02501 3.08154 D52 -0.00818 0.00005 0.00000 -0.00680 -0.00682 -0.01500 D53 -0.45879 -0.00224 0.00000 -0.02459 -0.02454 -0.48333 D54 -2.51161 0.00072 0.00000 -0.01877 -0.01878 -2.53039 D55 1.66725 0.00064 0.00000 -0.01548 -0.01548 1.65176 D56 -0.00515 -0.00384 0.00000 0.00471 0.00473 -0.00041 D57 -2.10327 -0.00044 0.00000 0.00668 0.00679 -2.09648 D58 2.11493 -0.00032 0.00000 0.00952 0.00957 2.12450 D59 -2.12640 -0.00471 0.00000 -0.00068 -0.00074 -2.12714 D60 2.05866 -0.00131 0.00000 0.00129 0.00132 2.05998 D61 -0.00632 -0.00119 0.00000 0.00413 0.00410 -0.00222 D62 2.09514 -0.00394 0.00000 0.00269 0.00265 2.09779 D63 -0.00298 -0.00054 0.00000 0.00466 0.00471 0.00172 D64 -2.06796 -0.00043 0.00000 0.00750 0.00749 -2.06048 D65 -0.48337 -0.00558 0.00000 -0.00817 -0.00766 -0.49103 D66 -1.88837 0.00373 0.00000 0.01475 0.01501 -1.87337 D67 -0.02432 0.00457 0.00000 -0.01991 -0.02018 -0.04450 D68 2.15097 0.00232 0.00000 0.02851 0.02874 2.17971 D69 1.26844 0.01772 0.00000 0.03503 0.03522 1.30366 D70 3.13250 0.01856 0.00000 0.00037 0.00003 3.13253 D71 -0.97540 0.01631 0.00000 0.04878 0.04896 -0.92645 D72 0.03536 0.00188 0.00000 0.01223 0.01222 0.04758 D73 -3.12021 -0.01080 0.00000 -0.00639 -0.00636 -3.12656 D74 0.18948 0.00434 0.00000 -0.00446 -0.00442 0.18506 D75 1.22275 0.04991 0.00000 -0.00932 -0.00925 1.21350 D76 -2.96170 0.01764 0.00000 0.00282 0.00339 -2.95831 D77 -1.02814 -0.05422 0.00000 0.02362 0.02379 -1.00435 D78 0.00514 -0.00865 0.00000 0.01877 0.01896 0.02410 D79 2.10387 -0.04092 0.00000 0.03091 0.03160 2.13547 D80 -3.13859 -0.01726 0.00000 -0.02409 -0.02436 3.12024 D81 -2.10531 0.02831 0.00000 -0.02895 -0.02919 -2.13450 D82 -0.00658 -0.00395 0.00000 -0.01681 -0.01654 -0.02312 D83 2.25251 0.02590 0.00000 -0.04941 -0.04956 2.20295 D84 -1.95139 0.00480 0.00000 0.00216 0.00248 -1.94892 D85 1.52895 0.02836 0.00000 0.01051 0.01041 1.53936 D86 -1.63434 0.00470 0.00000 0.00438 0.00429 -1.63005 D87 0.01548 0.01015 0.00000 -0.01215 -0.01210 0.00337 D88 3.13537 -0.01350 0.00000 -0.01827 -0.01822 3.11715 D89 -2.18242 0.01745 0.00000 -0.04356 -0.04367 -2.22609 D90 0.93747 -0.00620 0.00000 -0.04968 -0.04979 0.88768 D91 -0.03208 -0.00762 0.00000 0.00004 -0.00011 -0.03218 D92 3.12920 0.01371 0.00000 0.00559 0.00543 3.13463 Item Value Threshold Converged? Maximum Force 0.057059 0.000450 NO RMS Force 0.013585 0.000300 NO Maximum Displacement 0.099162 0.001800 NO RMS Displacement 0.024647 0.001200 NO Predicted change in Energy=-1.721265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156708 1.338004 0.191077 2 6 0 -1.160121 -1.313983 0.219262 3 6 0 -1.014935 -0.661728 1.508353 4 6 0 -1.025895 0.711021 1.491583 5 1 0 -1.120997 2.428057 0.180283 6 1 0 -1.111476 -2.402718 0.223602 7 1 0 -0.866674 -1.227696 2.422997 8 1 0 -0.900280 1.300263 2.395631 9 6 0 -2.381830 -0.769254 -0.556168 10 1 0 -2.377536 -1.160706 -1.581662 11 1 0 -3.291421 -1.148632 -0.078332 12 6 0 -2.374783 0.778188 -0.569840 13 1 0 -3.279670 1.174306 -0.097478 14 1 0 -2.364741 1.147062 -1.601477 15 6 0 1.000467 -0.981418 0.225976 16 6 0 0.671352 -0.911349 -1.235502 17 6 0 0.715396 0.499311 -1.619687 18 6 0 1.112947 1.226123 -0.344772 19 8 0 1.285540 0.300946 0.680788 20 1 0 1.319926 -1.590665 -1.801169 21 1 0 1.393101 0.808779 -2.419071 22 8 0 1.065717 -1.943665 0.940835 23 8 0 1.299794 2.397360 -0.165782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.652139 0.000000 3 C 2.398801 1.451988 0.000000 4 C 1.449667 2.395299 1.372895 0.000000 5 H 1.090691 3.742448 3.364787 2.162583 0.000000 6 H 3.741137 1.089830 2.165860 3.363104 4.830979 7 H 3.412976 2.224861 1.085760 2.156735 4.296391 8 H 2.219738 3.411508 2.156344 1.086411 2.495677 9 C 2.549478 1.546155 2.478348 2.867587 3.514948 10 H 3.297966 2.179202 3.413774 3.843843 4.190772 11 H 3.288304 2.158319 2.817273 3.324988 4.191698 12 C 1.541459 2.544654 2.870789 2.464442 2.203800 13 H 2.148727 3.283960 3.328474 2.796292 2.511755 14 H 2.170035 3.289824 3.842491 3.398479 2.522404 15 C 3.167703 2.186044 2.410091 2.927841 4.015870 16 C 3.230560 2.373341 3.230265 3.598572 4.045812 17 C 2.736247 3.191760 3.758549 3.571683 3.214389 18 C 2.334734 3.455012 3.394986 2.865688 2.590527 19 O 2.698126 2.966861 2.627507 2.483603 3.250620 20 H 4.322021 3.210814 4.155410 4.652187 5.102390 21 H 3.687069 4.240974 4.835875 4.599382 3.962246 22 O 4.033691 2.423123 2.508895 3.424254 4.946929 23 O 2.698886 4.469173 4.185537 3.316538 2.445594 6 7 8 9 10 6 H 0.000000 7 H 2.505582 0.000000 8 H 4.298184 2.528331 0.000000 9 C 2.211345 3.373617 3.897565 0.000000 10 H 2.530708 4.280711 4.904847 1.097676 0.000000 11 H 2.532993 3.484579 4.223166 1.095267 1.759356 12 C 3.513354 3.905770 3.352721 1.547518 2.187030 13 H 4.195147 4.236149 3.448616 2.189507 2.910143 14 H 4.183602 4.907145 4.259694 2.182940 2.307889 15 C 2.545664 2.893747 3.677813 3.478031 3.835441 16 C 2.744384 3.981232 4.532811 3.131071 3.078591 17 C 3.893192 4.672129 4.401672 3.511857 3.510460 18 C 4.294134 4.195315 3.401233 4.029849 4.405714 19 O 3.642047 3.162920 2.952479 4.015594 4.546784 20 H 3.266625 4.770382 5.558769 3.990957 3.728843 21 H 4.854929 5.718342 5.355605 4.495632 4.335647 22 O 2.337803 2.538415 4.062591 3.937746 4.339586 23 O 5.385776 4.953422 3.550321 4.871776 5.309172 11 12 13 14 15 11 H 0.000000 12 C 2.189621 0.000000 13 H 2.323047 1.094923 0.000000 14 H 2.906702 1.095647 1.760639 0.000000 15 C 4.305910 3.888682 4.803263 4.381168 0.000000 16 C 4.135083 3.546347 4.610383 3.686306 1.499714 17 C 4.598486 3.275539 4.328198 3.147564 2.383336 18 C 5.010878 3.523572 4.399877 3.698631 2.282901 19 O 4.860670 3.897409 4.712706 4.387391 1.390172 20 H 4.942477 4.558345 5.630623 4.594758 2.140690 21 H 5.590641 4.197326 5.230506 3.860606 3.217955 22 O 4.544824 4.639791 5.448140 5.271052 1.200500 23 O 5.801807 4.035777 4.740466 4.129563 3.414558 16 17 18 19 20 16 C 0.000000 17 C 1.462702 0.000000 18 C 2.357369 1.520431 0.000000 19 O 2.349267 2.378361 1.391946 0.000000 20 H 1.096403 2.183207 3.177771 3.120816 0.000000 21 H 2.209207 1.092735 2.134333 3.143022 2.478808 22 O 2.440828 3.556280 3.420901 2.270292 2.776296 23 O 3.533665 2.461291 1.199477 2.260936 4.310365 21 22 23 21 H 0.000000 22 O 4.355697 0.000000 23 O 2.758552 4.485965 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505868 -1.479830 -0.422149 2 6 0 -1.385621 0.940620 0.211332 3 6 0 -1.182683 0.684821 -1.203465 4 6 0 -0.738974 -0.572985 -1.528870 5 1 0 -0.112196 -2.462620 -0.684360 6 1 0 -1.699057 1.950070 0.476847 7 1 0 -1.335065 1.456001 -1.952422 8 1 0 -0.530944 -0.864164 -2.554651 9 6 0 -2.262270 -0.152996 0.864086 10 1 0 -2.269475 -0.023950 1.954126 11 1 0 -3.294524 -0.016727 0.524246 12 6 0 -1.744511 -1.562959 0.491606 13 1 0 -2.516352 -2.132576 -0.036272 14 1 0 -1.495244 -2.125768 1.398002 15 6 0 0.748079 1.389709 0.055036 16 6 0 0.630408 0.885262 1.462456 17 6 0 1.180314 -0.470000 1.481553 18 6 0 1.645953 -0.709210 0.054083 19 8 0 1.385358 0.422343 -0.713506 20 1 0 1.079474 1.602944 2.159142 21 1 0 2.009117 -0.694935 2.157244 22 8 0 0.410326 2.448367 -0.399240 23 8 0 2.186229 -1.671068 -0.416742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1553210 1.0012769 0.7919987 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.0294814746 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.43D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999581 0.010913 -0.010355 0.024716 Ang= 3.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.510036787 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.063346704 0.010038556 0.041572197 2 6 -0.063180454 -0.011528782 0.019508329 3 6 -0.022639329 -0.019699714 -0.025481633 4 6 -0.008914796 0.029474175 -0.032683934 5 1 0.008854657 -0.003250067 -0.004087033 6 1 0.006650172 0.003756654 -0.001446491 7 1 0.008928805 -0.000160536 -0.003162538 8 1 0.010118193 0.000505477 -0.001771985 9 6 0.017267479 0.001128981 -0.010015650 10 1 -0.000006762 0.000359807 0.002309135 11 1 0.000942213 -0.001797570 0.001796607 12 6 0.018075323 -0.000698160 -0.015036312 13 1 0.000441464 0.002046975 0.001703197 14 1 -0.001833946 0.000425005 0.001397763 15 6 0.020056001 0.005813754 -0.017472560 16 6 0.031181800 0.055214152 0.015793368 17 6 0.035597879 -0.041272831 0.061181591 18 6 -0.013638260 -0.004992857 -0.022687896 19 8 0.015362860 -0.009831054 0.001672843 20 1 -0.028977023 -0.013484637 -0.008173671 21 1 -0.026763167 0.004917492 -0.016980954 22 8 0.037222769 -0.021102191 0.011387522 23 8 0.018600826 0.014137369 0.000678105 ------------------------------------------------------------------- Cartesian Forces: Max 0.063346704 RMS 0.021757662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049724744 RMS 0.012445824 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02897 -0.02186 -0.00655 -0.00548 0.00231 Eigenvalues --- 0.00724 0.01196 0.01311 0.01368 0.01895 Eigenvalues --- 0.02113 0.02488 0.02604 0.02846 0.03133 Eigenvalues --- 0.03456 0.03636 0.03844 0.03939 0.04028 Eigenvalues --- 0.04340 0.04890 0.05200 0.05342 0.06274 Eigenvalues --- 0.06678 0.06916 0.07652 0.08419 0.09016 Eigenvalues --- 0.10124 0.10429 0.11999 0.12110 0.13548 Eigenvalues --- 0.13790 0.14825 0.16764 0.18494 0.19298 Eigenvalues --- 0.20423 0.22061 0.22582 0.23531 0.25127 Eigenvalues --- 0.25850 0.28748 0.29826 0.30612 0.31921 Eigenvalues --- 0.32833 0.33242 0.33826 0.34104 0.34200 Eigenvalues --- 0.34806 0.34903 0.36342 0.36427 0.51369 Eigenvalues --- 0.52621 0.92972 0.944611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A43 D89 D21 D24 1 0.32995 -0.29623 -0.29091 -0.26305 -0.26125 D90 D18 D79 A45 D82 1 -0.26105 -0.24531 0.21016 0.19661 0.17855 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02574 -0.02574 -0.01522 -0.02186 2 R2 0.00086 -0.00086 0.01430 -0.02897 3 R3 0.00904 -0.00904 0.00554 -0.00655 4 R4 -0.54857 0.54857 -0.01281 -0.00548 5 R5 0.02155 -0.02155 -0.00607 0.00231 6 R6 0.00111 -0.00111 0.00666 0.00724 7 R7 -0.00529 0.00529 -0.00087 0.01196 8 R8 -0.48810 0.48810 0.00540 0.01311 9 R9 -0.02756 0.02756 0.00633 0.01368 10 R10 0.00004 -0.00004 0.00125 0.01895 11 R11 -0.00015 0.00015 0.00172 0.02113 12 R12 -0.01087 0.01087 0.00362 0.02488 13 R13 -0.00087 0.00087 0.00684 0.02604 14 R14 0.02364 -0.02364 0.00154 0.02846 15 R15 -0.32788 0.32788 -0.00239 0.03133 16 R16 -0.00034 0.00034 -0.00092 0.03456 17 R17 -0.00010 0.00010 -0.00174 0.03636 18 R18 0.01108 -0.01108 -0.00512 0.03844 19 R19 0.00996 -0.00996 0.00361 0.03939 20 R20 -0.00085 0.00085 -0.00380 0.04028 21 R21 0.01191 -0.01191 -0.00366 0.04340 22 R22 -0.00595 0.00595 -0.00339 0.04890 23 R23 -0.00583 0.00583 -0.00174 0.05200 24 R24 0.00172 -0.00172 -0.00835 0.05342 25 R25 0.00293 -0.00293 -0.01034 0.06274 26 R26 -0.00057 0.00057 -0.00781 0.06678 27 A1 -0.02808 0.02808 0.00256 0.06916 28 A2 -0.00448 0.00448 -0.00007 0.07652 29 A3 -0.03810 0.03810 0.01249 0.08419 30 A4 -0.01408 0.01408 -0.01663 0.09016 31 A5 0.01935 -0.01935 -0.00034 0.10124 32 A6 0.08457 -0.08457 0.00237 0.10429 33 A7 -0.02268 0.02268 0.01178 0.11999 34 A8 -0.00977 0.00977 0.00160 0.12110 35 A9 -0.02749 0.02749 0.00086 0.13548 36 A10 -0.00929 0.00929 -0.01992 0.13790 37 A11 0.02320 -0.02320 -0.01364 0.14825 38 A12 0.05814 -0.05814 -0.00141 0.16764 39 A13 -0.01527 0.01527 -0.00196 0.18494 40 A14 0.00302 -0.00302 -0.00041 0.19298 41 A15 0.01234 -0.01234 0.00524 0.20423 42 A16 -0.01293 0.01293 -0.00064 0.22061 43 A17 0.00281 -0.00281 -0.00531 0.22582 44 A18 0.01048 -0.01048 0.00216 0.23531 45 A19 -0.00658 0.00658 -0.01389 0.25127 46 A20 -0.00739 0.00739 -0.00437 0.25850 47 A21 0.00075 -0.00075 -0.00228 0.28748 48 A22 0.01003 -0.01003 -0.00239 0.29826 49 A23 0.00416 -0.00416 0.00528 0.30612 50 A24 -0.00097 0.00097 -0.00299 0.31921 51 A25 -0.04129 0.04129 -0.00059 0.32833 52 A26 -0.03808 0.03808 -0.00158 0.33242 53 A27 0.01564 -0.01564 0.00054 0.33826 54 A28 0.00619 -0.00619 0.00042 0.34104 55 A29 -0.00274 0.00274 0.00029 0.34200 56 A30 0.02474 -0.02474 -0.00104 0.34806 57 A31 -0.00452 0.00452 -0.00077 0.34903 58 A32 0.00532 -0.00532 0.00084 0.36342 59 A33 -0.00221 0.00221 0.00116 0.36427 60 A34 -0.00288 0.00288 -0.04483 0.51369 61 A35 0.12029 -0.12029 0.03694 0.52621 62 A36 -0.00231 0.00231 0.00885 0.92972 63 A37 -0.02193 0.02193 0.02419 0.94461 64 A38 -0.02084 0.02084 0.000001000.00000 65 A39 -0.01384 0.01384 0.000001000.00000 66 A40 0.00317 -0.00317 0.000001000.00000 67 A41 0.03859 -0.03859 0.000001000.00000 68 A42 0.12603 -0.12603 0.000001000.00000 69 A43 -0.01338 0.01338 0.000001000.00000 70 A44 0.02281 -0.02281 0.000001000.00000 71 A45 -0.02490 0.02490 0.000001000.00000 72 A46 -0.02044 0.02044 0.000001000.00000 73 A47 -0.01322 0.01322 0.000001000.00000 74 A48 0.00551 -0.00551 0.000001000.00000 75 A49 0.00785 -0.00785 0.000001000.00000 76 A50 0.00604 -0.00604 0.000001000.00000 77 A51 0.08324 -0.08324 0.000001000.00000 78 D1 -0.00609 0.00609 0.000001000.00000 79 D2 0.00321 -0.00321 0.000001000.00000 80 D3 0.04397 -0.04397 0.000001000.00000 81 D4 0.05328 -0.05328 0.000001000.00000 82 D5 -0.03584 0.03584 0.000001000.00000 83 D6 -0.02654 0.02654 0.000001000.00000 84 D7 -0.05978 0.05978 0.000001000.00000 85 D8 -0.07657 0.07657 0.000001000.00000 86 D9 -0.06993 0.06993 0.000001000.00000 87 D10 -0.00400 0.00400 0.000001000.00000 88 D11 -0.02079 0.02079 0.000001000.00000 89 D12 -0.01415 0.01415 0.000001000.00000 90 D13 -0.06254 0.06254 0.000001000.00000 91 D14 -0.07933 0.07933 0.000001000.00000 92 D15 -0.07269 0.07269 0.000001000.00000 93 D16 0.06658 -0.06658 0.000001000.00000 94 D17 0.06833 -0.06833 0.000001000.00000 95 D18 -0.10906 0.10906 0.000001000.00000 96 D19 0.01787 -0.01787 0.000001000.00000 97 D20 0.01963 -0.01963 0.000001000.00000 98 D21 -0.15777 0.15777 0.000001000.00000 99 D22 0.03892 -0.03892 0.000001000.00000 100 D23 0.04068 -0.04068 0.000001000.00000 101 D24 -0.13672 0.13672 0.000001000.00000 102 D25 -0.00222 0.00222 0.000001000.00000 103 D26 -0.00481 0.00481 0.000001000.00000 104 D27 -0.04721 0.04721 0.000001000.00000 105 D28 -0.04980 0.04980 0.000001000.00000 106 D29 0.00196 -0.00196 0.000001000.00000 107 D30 -0.00064 0.00064 0.000001000.00000 108 D31 0.02395 -0.02395 0.000001000.00000 109 D32 0.02816 -0.02816 0.000001000.00000 110 D33 0.02264 -0.02264 0.000001000.00000 111 D34 -0.02629 0.02629 0.000001000.00000 112 D35 -0.02208 0.02208 0.000001000.00000 113 D36 -0.02760 0.02760 0.000001000.00000 114 D37 0.02622 -0.02622 0.000001000.00000 115 D38 0.03043 -0.03043 0.000001000.00000 116 D39 0.02491 -0.02491 0.000001000.00000 117 D40 0.02771 -0.02771 0.000001000.00000 118 D41 0.01540 -0.01540 0.000001000.00000 119 D42 0.12093 -0.12093 0.000001000.00000 120 D43 0.05256 -0.05256 0.000001000.00000 121 D44 0.04025 -0.04025 0.000001000.00000 122 D45 0.14579 -0.14579 0.000001000.00000 123 D46 0.03834 -0.03834 0.000001000.00000 124 D47 0.02603 -0.02603 0.000001000.00000 125 D48 0.13156 -0.13156 0.000001000.00000 126 D49 0.01870 -0.01870 0.000001000.00000 127 D50 0.00956 -0.00956 0.000001000.00000 128 D51 0.02106 -0.02106 0.000001000.00000 129 D52 0.01192 -0.01192 0.000001000.00000 130 D53 0.03897 -0.03897 0.000001000.00000 131 D54 0.04554 -0.04554 0.000001000.00000 132 D55 0.03828 -0.03828 0.000001000.00000 133 D56 0.02678 -0.02678 0.000001000.00000 134 D57 0.03414 -0.03414 0.000001000.00000 135 D58 0.02593 -0.02593 0.000001000.00000 136 D59 0.03177 -0.03177 0.000001000.00000 137 D60 0.03913 -0.03913 0.000001000.00000 138 D61 0.03092 -0.03092 0.000001000.00000 139 D62 0.01736 -0.01736 0.000001000.00000 140 D63 0.02472 -0.02472 0.000001000.00000 141 D64 0.01651 -0.01651 0.000001000.00000 142 D65 0.08087 -0.08087 0.000001000.00000 143 D66 -0.02474 0.02474 0.000001000.00000 144 D67 0.00435 -0.00435 0.000001000.00000 145 D68 -0.01545 0.01545 0.000001000.00000 146 D69 -0.03251 0.03251 0.000001000.00000 147 D70 -0.00342 0.00342 0.000001000.00000 148 D71 -0.02322 0.02322 0.000001000.00000 149 D72 -0.00064 0.00064 0.000001000.00000 150 D73 0.00650 -0.00650 0.000001000.00000 151 D74 -0.01978 0.01978 0.000001000.00000 152 D75 0.11880 -0.11880 0.000001000.00000 153 D76 0.09461 -0.09461 0.000001000.00000 154 D77 -0.14378 0.14378 0.000001000.00000 155 D78 -0.00520 0.00520 0.000001000.00000 156 D79 -0.02939 0.02939 0.000001000.00000 157 D80 -0.11106 0.11106 0.000001000.00000 158 D81 0.02752 -0.02752 0.000001000.00000 159 D82 0.00333 -0.00333 0.000001000.00000 160 D83 0.10639 -0.10639 0.000001000.00000 161 D84 0.06950 -0.06950 0.000001000.00000 162 D85 0.07199 -0.07199 0.000001000.00000 163 D86 0.07808 -0.07808 0.000001000.00000 164 D87 0.00460 -0.00460 0.000001000.00000 165 D88 0.01069 -0.01069 0.000001000.00000 166 D89 0.03236 -0.03236 0.000001000.00000 167 D90 0.03844 -0.03844 0.000001000.00000 168 D91 -0.00229 0.00229 0.000001000.00000 169 D92 -0.00779 0.00779 0.000001000.00000 RFO step: Lambda0=7.810964049D-03 Lambda=-4.27190398D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.02539827 RMS(Int)= 0.00215477 Iteration 2 RMS(Cart)= 0.00156730 RMS(Int)= 0.00138875 Iteration 3 RMS(Cart)= 0.00001102 RMS(Int)= 0.00138872 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00138872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73947 -0.03403 0.00000 -0.04570 -0.04495 2.69452 R2 2.06111 -0.00292 0.00000 -0.00103 -0.00103 2.06008 R3 2.91294 -0.00776 0.00000 -0.00868 -0.00941 2.90352 R4 5.17076 0.02145 0.00000 0.17102 0.17166 5.34241 R5 2.74386 -0.01964 0.00000 -0.04108 -0.04250 2.70136 R6 2.05948 -0.00346 0.00000 -0.00074 -0.00074 2.05874 R7 2.92181 -0.01278 0.00000 -0.00161 -0.00040 2.92141 R8 4.48496 0.03580 0.00000 0.14871 0.14914 4.63410 R9 2.59440 0.02919 0.00000 0.02841 0.02769 2.62209 R10 2.05179 -0.00136 0.00000 -0.00029 -0.00029 2.05150 R11 2.05302 -0.00003 0.00000 0.00020 0.00020 2.05322 R12 2.07431 -0.00546 0.00000 0.00079 0.00045 2.07475 R13 2.06975 0.00062 0.00000 0.00001 0.00001 2.06977 R14 2.92439 -0.00173 0.00000 -0.00380 -0.00327 2.92111 R15 7.04649 -0.00338 0.00000 0.06273 0.06220 7.10870 R16 2.06911 0.00111 0.00000 0.00042 0.00042 2.06953 R17 2.07047 -0.00119 0.00000 -0.00015 -0.00015 2.07032 R18 2.83405 0.00916 0.00000 0.01026 0.01020 2.84425 R19 2.62704 -0.00340 0.00000 -0.00611 -0.00648 2.62057 R20 2.26862 0.02572 0.00000 -0.00091 -0.00091 2.26771 R21 2.76411 -0.02356 0.00000 -0.06609 -0.06612 2.69798 R22 2.07190 -0.00145 0.00000 0.00100 0.00139 2.07330 R23 2.87320 -0.01141 0.00000 -0.00526 -0.00501 2.86818 R24 2.06497 -0.00278 0.00000 -0.00401 -0.00401 2.06096 R25 2.63040 0.00583 0.00000 0.00292 0.00276 2.63316 R26 2.26668 0.01680 0.00000 0.00065 0.00065 2.26734 A1 2.02436 0.00535 0.00000 0.02435 0.02340 2.04776 A2 1.93593 0.00452 0.00000 0.01928 0.01818 1.95411 A3 1.98163 -0.00435 0.00000 -0.03173 -0.03136 1.95027 A4 1.96487 -0.00121 0.00000 0.00488 0.00500 1.96987 A5 1.85186 -0.00058 0.00000 0.00016 0.00000 1.85186 A6 1.67364 -0.00630 0.00000 -0.02882 -0.02822 1.64542 A7 2.02725 0.00619 0.00000 0.01688 0.01683 2.04408 A8 1.94550 -0.00129 0.00000 0.01258 0.01179 1.95730 A9 1.97232 -0.00395 0.00000 -0.01298 -0.01218 1.96014 A10 1.97059 -0.00037 0.00000 0.00370 0.00334 1.97392 A11 1.70871 -0.00197 0.00000 -0.01000 -0.01004 1.69867 A12 1.81581 0.00050 0.00000 -0.01822 -0.01837 1.79744 A13 2.02364 0.00372 0.00000 0.01144 0.01046 2.03410 A14 2.12632 -0.00344 0.00000 -0.00069 -0.00023 2.12609 A15 2.13245 -0.00042 0.00000 -0.01114 -0.01066 2.12179 A16 2.03100 -0.00277 0.00000 0.01096 0.01206 2.04306 A17 2.12043 0.00041 0.00000 0.00231 0.00172 2.12215 A18 2.13085 0.00233 0.00000 -0.01390 -0.01453 2.11632 A19 1.91751 -0.00112 0.00000 0.00923 0.00937 1.92688 A20 1.89165 -0.00156 0.00000 -0.00730 -0.00747 1.88417 A21 1.93171 0.00226 0.00000 0.00903 0.00936 1.94106 A22 1.86221 -0.00138 0.00000 -0.00392 -0.00402 1.85819 A23 1.92659 0.00177 0.00000 -0.00537 -0.00556 1.92103 A24 1.93264 -0.00019 0.00000 -0.00209 -0.00217 1.93047 A25 1.67096 0.00535 0.00000 0.01045 0.01060 1.68156 A26 1.94163 0.00394 0.00000 0.01039 0.00916 1.95079 A27 1.88463 -0.00569 0.00000 -0.00609 -0.00559 1.87904 A28 1.91270 0.00213 0.00000 0.00170 0.00196 1.91466 A29 1.93284 0.00173 0.00000 -0.00143 -0.00152 1.93131 A30 1.92305 -0.00253 0.00000 -0.00334 -0.00256 1.92049 A31 1.86709 0.00025 0.00000 -0.00172 -0.00192 1.86517 A32 1.89729 -0.00076 0.00000 -0.00254 -0.00258 1.89471 A33 2.25192 0.00634 0.00000 -0.00891 -0.00892 2.24300 A34 2.13343 -0.00602 0.00000 0.01112 0.01112 2.14455 A35 1.11975 0.04972 0.00000 -0.00245 -0.00092 1.11883 A36 1.92607 -0.00995 0.00000 -0.00942 -0.00944 1.91663 A37 2.30180 -0.01119 0.00000 -0.01033 -0.01095 2.29086 A38 1.86963 -0.00407 0.00000 0.00240 0.00262 1.87225 A39 1.92198 -0.03007 0.00000 -0.00944 -0.01016 1.91182 A40 2.03110 0.01683 0.00000 0.02017 0.02052 2.05161 A41 1.67216 0.01202 0.00000 0.01681 0.01627 1.68843 A42 1.02098 0.03664 0.00000 -0.00986 -0.00862 1.01236 A43 2.53507 -0.01429 0.00000 -0.10214 -0.10235 2.43272 A44 1.82209 0.01212 0.00000 0.01571 0.01519 1.83728 A45 2.07596 0.00230 0.00000 0.08551 0.08245 2.15840 A46 1.89217 -0.02847 0.00000 0.00698 0.00724 1.89941 A47 1.90975 -0.00472 0.00000 -0.00730 -0.00698 1.90277 A48 2.25574 0.00461 0.00000 0.00424 0.00393 2.25968 A49 2.11736 -0.00043 0.00000 0.00243 0.00211 2.11947 A50 1.92479 -0.00257 0.00000 -0.00836 -0.00854 1.91625 A51 0.81154 0.01107 0.00000 0.00257 0.00343 0.81497 D1 -3.09674 -0.00158 0.00000 0.01209 0.01338 -3.08336 D2 0.00010 -0.00228 0.00000 -0.00371 -0.00287 -0.00277 D3 0.91642 -0.00903 0.00000 -0.03554 -0.03515 0.88128 D4 -2.26993 -0.00974 0.00000 -0.05134 -0.05139 -2.32132 D5 -0.94485 -0.00166 0.00000 0.00522 0.00537 -0.93948 D6 2.15199 -0.00236 0.00000 -0.01057 -0.01088 2.14111 D7 -0.85788 0.00444 0.00000 0.04732 0.04788 -0.81000 D8 1.26649 0.00529 0.00000 0.04801 0.04797 1.31446 D9 -2.98881 0.00357 0.00000 0.04348 0.04363 -2.94518 D10 3.12434 -0.00604 0.00000 -0.00843 -0.00759 3.11675 D11 -1.03448 -0.00519 0.00000 -0.00774 -0.00750 -1.04198 D12 0.99341 -0.00692 0.00000 -0.01226 -0.01184 0.98157 D13 1.20139 -0.00205 0.00000 0.00397 0.00465 1.20604 D14 -2.95742 -0.00120 0.00000 0.00466 0.00475 -2.95268 D15 -0.92953 -0.00293 0.00000 0.00013 0.00040 -0.92913 D16 0.71210 -0.00047 0.00000 0.00303 0.00249 0.71459 D17 -1.09160 -0.00592 0.00000 -0.00562 -0.00578 -1.09738 D18 -2.42676 -0.02241 0.00000 -0.10330 -0.09694 -2.52370 D19 2.95577 0.00294 0.00000 0.01221 0.01062 2.96639 D20 1.15207 -0.00251 0.00000 0.00356 0.00235 1.15442 D21 -0.18310 -0.01899 0.00000 -0.09412 -0.08881 -0.27191 D22 -1.31041 -0.00083 0.00000 0.00683 0.00574 -1.30467 D23 -3.11411 -0.00628 0.00000 -0.00183 -0.00252 -3.11663 D24 1.83391 -0.02276 0.00000 -0.09951 -0.09368 1.74023 D25 3.09996 -0.00043 0.00000 0.00733 0.00758 3.10753 D26 -0.00018 0.00328 0.00000 0.01784 0.01805 0.01787 D27 -0.89285 0.00364 0.00000 0.04140 0.04158 -0.85127 D28 2.29020 0.00735 0.00000 0.05191 0.05205 2.34225 D29 1.14490 0.00082 0.00000 0.01828 0.01824 1.16313 D30 -1.95524 0.00453 0.00000 0.02879 0.02871 -1.92652 D31 2.98750 -0.00180 0.00000 -0.02128 -0.02076 2.96674 D32 -1.26708 -0.00495 0.00000 -0.02504 -0.02472 -1.29179 D33 0.85545 -0.00478 0.00000 -0.02673 -0.02647 0.82898 D34 -0.97664 0.00548 0.00000 0.01813 0.01845 -0.95819 D35 1.05197 0.00233 0.00000 0.01437 0.01449 1.06646 D36 -3.10869 0.00250 0.00000 0.01267 0.01274 -3.09595 D37 0.85665 0.00334 0.00000 -0.00116 -0.00103 0.85562 D38 2.88526 0.00019 0.00000 -0.00492 -0.00499 2.88027 D39 -1.27540 0.00036 0.00000 -0.00662 -0.00674 -1.28214 D40 0.57373 0.01304 0.00000 0.01557 0.01619 0.58993 D41 -1.16710 -0.00112 0.00000 0.00950 0.00941 -1.15769 D42 2.22369 0.01822 0.00000 0.00447 0.00578 2.22947 D43 -1.57032 0.00869 0.00000 0.00744 0.00770 -1.56262 D44 2.97204 -0.00546 0.00000 0.00137 0.00091 2.97295 D45 0.07964 0.01388 0.00000 -0.00365 -0.00272 0.07692 D46 2.68674 0.00963 0.00000 0.01200 0.01237 2.69911 D47 0.94591 -0.00453 0.00000 0.00593 0.00559 0.95150 D48 -1.94648 0.01482 0.00000 0.00090 0.00195 -1.94453 D49 -0.01843 0.00295 0.00000 -0.00722 -0.00735 -0.02578 D50 -3.11498 0.00371 0.00000 0.00822 0.00839 -3.10658 D51 3.08154 -0.00085 0.00000 -0.01750 -0.01753 3.06402 D52 -0.01500 -0.00009 0.00000 -0.00206 -0.00178 -0.01679 D53 -0.48333 -0.00320 0.00000 -0.01347 -0.01340 -0.49673 D54 -2.53039 0.00001 0.00000 -0.00745 -0.00716 -2.53755 D55 1.65176 0.00007 0.00000 0.00048 0.00097 1.65273 D56 -0.00041 -0.00342 0.00000 -0.01671 -0.01662 -0.01703 D57 -2.09648 -0.00002 0.00000 -0.01497 -0.01461 -2.11109 D58 2.12450 0.00019 0.00000 -0.00986 -0.00970 2.11480 D59 -2.12714 -0.00473 0.00000 -0.03081 -0.03103 -2.15817 D60 2.05998 -0.00132 0.00000 -0.02907 -0.02902 2.03096 D61 -0.00222 -0.00111 0.00000 -0.02396 -0.02411 -0.02633 D62 2.09779 -0.00402 0.00000 -0.02131 -0.02130 2.07649 D63 0.00172 -0.00061 0.00000 -0.01957 -0.01929 -0.01756 D64 -2.06048 -0.00040 0.00000 -0.01446 -0.01438 -2.07486 D65 -0.49103 -0.00432 0.00000 -0.01812 -0.01798 -0.50902 D66 -1.87337 0.00382 0.00000 0.01796 0.01810 -1.85526 D67 -0.04450 0.00380 0.00000 0.00587 0.00617 -0.03833 D68 2.17971 0.00202 0.00000 0.02659 0.02698 2.20669 D69 1.30366 0.01819 0.00000 0.02843 0.02830 1.33197 D70 3.13253 0.01816 0.00000 0.01633 0.01637 -3.13428 D71 -0.92645 0.01638 0.00000 0.03706 0.03718 -0.88927 D72 0.04758 0.00208 0.00000 0.00605 0.00599 0.05357 D73 -3.12656 -0.01082 0.00000 -0.00402 -0.00398 -3.13054 D74 0.18506 0.00303 0.00000 -0.01149 -0.01158 0.17347 D75 1.21350 0.04331 0.00000 -0.01823 -0.01703 1.19647 D76 -2.95831 0.01728 0.00000 0.05743 0.06578 -2.89253 D77 -1.00435 -0.04784 0.00000 -0.00777 -0.00954 -1.01389 D78 0.02410 -0.00756 0.00000 -0.01452 -0.01499 0.00911 D79 2.13547 -0.03359 0.00000 0.06114 0.06783 2.20329 D80 3.12024 -0.01674 0.00000 -0.01139 -0.01279 3.10745 D81 -2.13450 0.02354 0.00000 -0.01813 -0.01824 -2.15274 D82 -0.02312 -0.00249 0.00000 0.05753 0.06457 0.04145 D83 2.20295 0.02228 0.00000 -0.02537 -0.02435 2.17860 D84 -1.94892 0.00481 0.00000 -0.01485 -0.01388 -1.96279 D85 1.53936 0.02622 0.00000 0.02660 0.02702 1.56638 D86 -1.63005 0.00384 0.00000 0.00038 0.00051 -1.62955 D87 0.00337 0.00907 0.00000 0.01886 0.01932 0.02269 D88 3.11715 -0.01330 0.00000 -0.00737 -0.00720 3.10995 D89 -2.22609 0.01537 0.00000 -0.09791 -0.09772 -2.32381 D90 0.88768 -0.00701 0.00000 -0.12414 -0.12424 0.76344 D91 -0.03218 -0.00713 0.00000 -0.01590 -0.01590 -0.04808 D92 3.13463 0.01305 0.00000 0.00783 0.00805 -3.14051 Item Value Threshold Converged? Maximum Force 0.049725 0.000450 NO RMS Force 0.012446 0.000300 NO Maximum Displacement 0.092972 0.001800 NO RMS Displacement 0.025773 0.001200 NO Predicted change in Energy=-2.754702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199050 1.358742 0.224099 2 6 0 -1.187070 -1.316353 0.250862 3 6 0 -1.030805 -0.659706 1.510964 4 6 0 -1.054487 0.727542 1.494460 5 1 0 -1.162201 2.447985 0.199377 6 1 0 -1.137206 -2.404649 0.248464 7 1 0 -0.852888 -1.214248 2.427137 8 1 0 -0.910539 1.304697 2.403685 9 6 0 -2.387875 -0.762501 -0.549925 10 1 0 -2.377406 -1.154295 -1.575498 11 1 0 -3.305811 -1.136605 -0.084021 12 6 0 -2.380073 0.783100 -0.572507 13 1 0 -3.301653 1.180525 -0.134229 14 1 0 -2.338737 1.143186 -1.606381 15 6 0 1.038084 -0.996173 0.216030 16 6 0 0.709527 -0.913096 -1.250433 17 6 0 0.751964 0.466134 -1.616878 18 6 0 1.125030 1.206223 -0.345367 19 8 0 1.313395 0.281420 0.679737 20 1 0 1.349700 -1.606670 -1.809765 21 1 0 1.353065 0.854888 -2.439670 22 8 0 1.114916 -1.971800 0.910507 23 8 0 1.307294 2.379262 -0.171202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.675256 0.000000 3 C 2.399679 1.429497 0.000000 4 C 1.425878 2.396168 1.387548 0.000000 5 H 1.090146 3.764772 3.375688 2.156100 0.000000 6 H 3.763978 1.089440 2.156398 3.371938 4.852947 7 H 3.404921 2.204150 1.085608 2.163580 4.297737 8 H 2.199262 3.403089 2.161086 1.086517 2.495880 9 C 2.551880 1.545945 2.469711 2.859661 3.517237 10 H 3.307935 2.186036 3.403557 3.836153 4.195632 11 H 3.280266 2.152562 2.819054 3.321913 4.186248 12 C 1.536477 2.551254 2.871074 2.456139 2.202467 13 H 2.140351 3.294564 3.354081 2.812041 2.508985 14 H 2.167027 3.290140 3.831311 3.381903 2.519424 15 C 3.248148 2.248341 2.463812 2.997404 4.087024 16 C 3.313331 2.452261 3.273879 3.652106 4.111227 17 C 2.827084 3.228864 3.772159 3.607219 3.300083 18 C 2.397687 3.473425 3.402247 2.892127 2.658975 19 O 2.771391 2.998188 2.659310 2.543554 3.324655 20 H 4.407539 3.281107 4.194138 4.706014 5.175571 21 H 3.723281 4.290167 4.856371 4.614098 3.978579 22 O 4.113163 2.482716 2.585780 3.511945 5.022497 23 O 2.734864 4.478566 4.187089 3.328757 2.498091 6 7 8 9 10 6 H 0.000000 7 H 2.498902 0.000000 8 H 4.295998 2.519714 0.000000 9 C 2.213198 3.379817 3.896106 0.000000 10 H 2.535413 4.283555 4.902269 1.097913 0.000000 11 H 2.534034 3.511236 4.229180 1.095275 1.756916 12 C 3.518587 3.914021 3.359957 1.545786 2.181627 13 H 4.205324 4.276913 3.489105 2.187039 2.895319 14 H 4.179863 4.902501 4.259866 2.179486 2.298014 15 C 2.591668 2.917589 3.725181 3.518308 3.860071 16 C 2.807463 4.007039 4.571193 3.179197 3.113359 17 C 3.910225 4.664043 4.430805 3.536457 3.524267 18 C 4.302178 4.178232 3.422065 4.032149 4.399128 19 O 3.661476 3.159622 2.994157 4.037480 4.557343 20 H 3.325324 4.791318 5.598027 4.033520 3.761760 21 H 4.904293 5.730040 5.365102 4.492407 4.324352 22 O 2.386988 2.597364 4.131281 3.983066 4.364040 23 O 5.388646 4.932653 3.564200 4.865016 5.294817 11 12 13 14 15 11 H 0.000000 12 C 2.186522 0.000000 13 H 2.317677 1.095146 0.000000 14 H 2.906933 1.095566 1.759498 0.000000 15 C 4.356510 3.933371 4.867650 4.393286 0.000000 16 C 4.187292 3.589192 4.660336 3.694173 1.505113 17 C 4.624280 3.316751 4.374976 3.164007 2.362152 18 C 5.018914 3.537849 4.431790 3.686707 2.274484 19 O 4.891951 3.932112 4.771750 4.393978 1.386746 20 H 4.987277 4.599241 5.675470 4.605176 2.138611 21 H 5.587509 4.174658 5.204565 3.795641 3.252443 22 O 4.607544 4.690816 5.525822 5.288250 1.200021 23 O 5.800833 4.038001 4.762429 4.108669 3.408223 16 17 18 19 20 16 C 0.000000 17 C 1.427711 0.000000 18 C 2.341644 1.517778 0.000000 19 O 2.348847 2.371448 1.393406 0.000000 20 H 1.097141 2.165874 3.179199 3.124712 0.000000 21 H 2.225801 1.090613 2.135776 3.171929 2.540878 22 O 2.440258 3.530289 3.417185 2.273686 2.754692 23 O 3.515919 2.461388 1.199823 2.263863 4.309796 21 22 23 21 H 0.000000 22 O 4.389826 0.000000 23 O 2.733451 4.487633 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681521 -1.468432 -0.424300 2 6 0 -1.330934 1.053987 0.186155 3 6 0 -1.159361 0.751438 -1.200384 4 6 0 -0.839116 -0.561835 -1.513508 5 1 0 -0.375376 -2.487443 -0.661600 6 1 0 -1.550333 2.089219 0.445076 7 1 0 -1.226523 1.518118 -1.966044 8 1 0 -0.659860 -0.868977 -2.540177 9 6 0 -2.261691 0.041806 0.892643 10 1 0 -2.233711 0.190514 1.980078 11 1 0 -3.289454 0.250912 0.577041 12 6 0 -1.871506 -1.413223 0.546086 13 1 0 -2.709934 -1.935975 0.073740 14 1 0 -1.627948 -1.964576 1.460939 15 6 0 0.894199 1.335457 0.029325 16 6 0 0.761667 0.852603 1.448710 17 6 0 1.182591 -0.511423 1.473495 18 6 0 1.582165 -0.832430 0.044879 19 8 0 1.421856 0.308505 -0.738797 20 1 0 1.269787 1.552788 2.123450 21 1 0 1.948654 -0.895599 2.148027 22 8 0 0.650835 2.422951 -0.415850 23 8 0 2.026775 -1.848539 -0.412746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1421916 0.9885949 0.7792952 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.0473706539 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.44D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999043 0.007674 -0.007385 0.042419 Ang= 5.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.536625741 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058936077 0.008581388 0.040994822 2 6 -0.064435985 -0.010163135 0.025361069 3 6 -0.019570820 -0.020033623 -0.024396791 4 6 -0.007836164 0.029053825 -0.027738336 5 1 0.008543848 -0.002669548 -0.002553300 6 1 0.007182698 0.003164911 -0.001305187 7 1 0.010376185 0.000243776 -0.002940179 8 1 0.010911566 0.000397409 -0.001751303 9 6 0.017928475 -0.000010617 -0.011131723 10 1 0.000361720 -0.000200536 0.002304615 11 1 0.001057895 -0.001840348 0.001741365 12 6 0.017508425 -0.000169101 -0.015770388 13 1 0.000479874 0.001973094 0.001221934 14 1 -0.002138184 0.000662879 0.000798735 15 6 0.010417580 0.001382910 -0.014956352 16 6 0.039496719 0.047538685 0.010289130 17 6 0.034769181 -0.030417264 0.051871172 18 6 -0.014126980 -0.002773323 -0.016111977 19 8 0.012052697 -0.006895642 0.001067796 20 1 -0.029693752 -0.012189250 -0.009330025 21 1 -0.025259556 0.000378610 -0.015400469 22 8 0.033915656 -0.017184655 0.008708880 23 8 0.016994999 0.011169553 -0.000973487 ------------------------------------------------------------------- Cartesian Forces: Max 0.064435985 RMS 0.020240693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041337202 RMS 0.010761369 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04404 -0.01991 -0.00243 0.00110 0.00294 Eigenvalues --- 0.00756 0.01203 0.01313 0.01372 0.01928 Eigenvalues --- 0.02109 0.02503 0.02607 0.02843 0.03136 Eigenvalues --- 0.03474 0.03650 0.03865 0.03970 0.04111 Eigenvalues --- 0.04353 0.04889 0.05211 0.05349 0.06287 Eigenvalues --- 0.06673 0.07061 0.07688 0.08467 0.09227 Eigenvalues --- 0.10111 0.10454 0.12055 0.12177 0.13534 Eigenvalues --- 0.14035 0.15163 0.16811 0.18502 0.19304 Eigenvalues --- 0.20445 0.22033 0.22593 0.23526 0.25212 Eigenvalues --- 0.25838 0.28753 0.29824 0.30612 0.31911 Eigenvalues --- 0.32827 0.33243 0.33826 0.34104 0.34201 Eigenvalues --- 0.34806 0.34902 0.36342 0.36427 0.51284 Eigenvalues --- 0.52587 0.92971 0.944711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A43 D21 A42 1 0.55073 0.45821 0.15507 0.15484 -0.15162 D75 D76 D77 D18 D24 1 -0.14767 -0.14157 0.13976 0.13702 0.12842 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03091 -0.07815 0.00508 -0.04404 2 R2 0.00099 0.00159 0.02522 -0.01991 3 R3 0.00941 0.00669 0.02457 -0.00243 4 R4 -0.55996 0.55073 -0.00904 0.00110 5 R5 0.02417 -0.06495 -0.02283 0.00294 6 R6 0.00118 0.00034 0.00667 0.00756 7 R7 -0.00338 -0.02409 -0.00143 0.01203 8 R8 -0.50433 0.45821 0.01180 0.01313 9 R9 -0.03499 0.06051 0.01183 0.01372 10 R10 0.00007 0.00160 0.00396 0.01928 11 R11 -0.00018 0.00071 0.00299 0.02109 12 R12 -0.01228 0.00524 -0.01104 0.02503 13 R13 -0.00088 -0.00014 0.00794 0.02607 14 R14 0.02517 0.00417 0.00261 0.02843 15 R15 -0.31816 0.08570 -0.00350 0.03136 16 R16 -0.00040 -0.00121 -0.00125 0.03474 17 R17 -0.00011 0.00043 -0.00432 0.03650 18 R18 0.00885 -0.03034 -0.00981 0.03865 19 R19 0.01055 0.00481 0.00639 0.03970 20 R20 -0.00068 0.00460 -0.00492 0.04111 21 R21 0.02248 -0.08343 -0.00604 0.04353 22 R22 -0.00459 -0.00917 -0.00600 0.04889 23 R23 -0.00466 -0.02413 -0.00506 0.05211 24 R24 0.00228 0.00264 -0.01391 0.05349 25 R25 0.00271 0.01674 -0.01875 0.06287 26 R26 -0.00063 0.00008 -0.01317 0.06673 27 A1 -0.03262 -0.00199 -0.00636 0.07061 28 A2 -0.00379 0.04655 0.00293 0.07688 29 A3 -0.03431 0.01544 0.01735 0.08467 30 A4 -0.01334 0.00551 -0.03172 0.09227 31 A5 0.01943 0.01291 -0.00005 0.10111 32 A6 0.08966 -0.09899 0.00443 0.10454 33 A7 -0.02549 0.00596 0.01610 0.12055 34 A8 -0.00978 0.05527 0.00689 0.12177 35 A9 -0.02509 0.01082 -0.00453 0.13534 36 A10 -0.00867 0.01748 0.02913 0.14035 37 A11 0.02298 -0.03529 -0.03664 0.15163 38 A12 0.06142 -0.08062 -0.00669 0.16811 39 A13 -0.01763 0.02065 -0.00055 0.18502 40 A14 0.00351 -0.00048 -0.00030 0.19304 41 A15 0.01424 -0.02121 0.01185 0.20445 42 A16 -0.01327 -0.00374 -0.00084 0.22033 43 A17 0.00219 0.01439 -0.00872 0.22593 44 A18 0.01162 -0.01220 0.00470 0.23526 45 A19 -0.00722 0.00256 -0.02438 0.25212 46 A20 -0.00743 -0.00861 -0.00787 0.25838 47 A21 0.00055 -0.00034 -0.00499 0.28753 48 A22 0.01096 0.00238 -0.00447 0.29824 49 A23 0.00324 0.01204 0.00890 0.30612 50 A24 0.00007 -0.00837 -0.00531 0.31911 51 A25 -0.04408 0.08271 -0.00194 0.32827 52 A26 -0.04193 0.01496 -0.00268 0.33243 53 A27 0.01724 -0.01215 0.00061 0.33826 54 A28 0.00665 0.00296 0.00076 0.34104 55 A29 -0.00207 -0.01089 0.00046 0.34201 56 A30 0.02617 0.00408 -0.00188 0.34806 57 A31 -0.00461 0.00009 -0.00148 0.34902 58 A32 0.00496 -0.02234 0.00159 0.36342 59 A33 -0.00054 0.00537 0.00191 0.36427 60 A34 -0.00409 0.01445 -0.07702 0.51284 61 A35 0.11532 -0.12061 0.05821 0.52587 62 A36 -0.00039 0.00136 0.01499 0.92971 63 A37 -0.01903 0.02837 0.03993 0.94471 64 A38 -0.02000 0.02877 0.000001000.00000 65 A39 -0.01174 0.06112 0.000001000.00000 66 A40 -0.00038 -0.02291 0.000001000.00000 67 A41 0.03353 -0.02998 0.000001000.00000 68 A42 0.12284 -0.15162 0.000001000.00000 69 A43 0.00109 0.15507 0.000001000.00000 70 A44 0.01915 0.01321 0.000001000.00000 71 A45 -0.04503 -0.11072 0.000001000.00000 72 A46 -0.00746 0.05711 0.000001000.00000 73 A47 -0.01135 -0.01957 0.000001000.00000 74 A48 0.00464 0.00575 0.000001000.00000 75 A49 0.00713 0.01052 0.000001000.00000 76 A50 0.00737 -0.00127 0.000001000.00000 77 A51 0.07756 -0.03898 0.000001000.00000 78 D1 -0.00652 -0.00742 0.000001000.00000 79 D2 0.00390 -0.03654 0.000001000.00000 80 D3 0.05150 -0.06399 0.000001000.00000 81 D4 0.06191 -0.09311 0.000001000.00000 82 D5 -0.03589 0.02233 0.000001000.00000 83 D6 -0.02548 -0.00679 0.000001000.00000 84 D7 -0.06811 0.05853 0.000001000.00000 85 D8 -0.08525 0.04619 0.000001000.00000 86 D9 -0.07767 0.04114 0.000001000.00000 87 D10 -0.00311 0.00944 0.000001000.00000 88 D11 -0.02025 -0.00289 0.000001000.00000 89 D12 -0.01267 -0.00795 0.000001000.00000 90 D13 -0.06408 0.04076 0.000001000.00000 91 D14 -0.08122 0.02842 0.000001000.00000 92 D15 -0.07364 0.02337 0.000001000.00000 93 D16 0.06429 -0.04185 0.000001000.00000 94 D17 0.06623 -0.08069 0.000001000.00000 95 D18 -0.07589 0.13702 0.000001000.00000 96 D19 0.01318 -0.02403 0.000001000.00000 97 D20 0.01512 -0.06287 0.000001000.00000 98 D21 -0.12700 0.15484 0.000001000.00000 99 D22 0.03503 -0.05044 0.000001000.00000 100 D23 0.03698 -0.08929 0.000001000.00000 101 D24 -0.10514 0.12842 0.000001000.00000 102 D25 -0.00355 -0.01593 0.000001000.00000 103 D26 -0.00665 0.00706 0.000001000.00000 104 D27 -0.05389 0.07693 0.000001000.00000 105 D28 -0.05699 0.09992 0.000001000.00000 106 D29 0.00091 0.01821 0.000001000.00000 107 D30 -0.00219 0.04120 0.000001000.00000 108 D31 0.02706 -0.05587 0.000001000.00000 109 D32 0.03202 -0.05655 0.000001000.00000 110 D33 0.02759 -0.07276 0.000001000.00000 111 D34 -0.02930 0.02652 0.000001000.00000 112 D35 -0.02434 0.02584 0.000001000.00000 113 D36 -0.02877 0.00963 0.000001000.00000 114 D37 0.02442 -0.04774 0.000001000.00000 115 D38 0.02938 -0.04843 0.000001000.00000 116 D39 0.02495 -0.06463 0.000001000.00000 117 D40 0.02079 -0.02563 0.000001000.00000 118 D41 0.01134 -0.02434 0.000001000.00000 119 D42 0.11005 -0.05437 0.000001000.00000 120 D43 0.04779 -0.01683 0.000001000.00000 121 D44 0.03834 -0.01553 0.000001000.00000 122 D45 0.13705 -0.04556 0.000001000.00000 123 D46 0.03402 -0.00357 0.000001000.00000 124 D47 0.02456 -0.00227 0.000001000.00000 125 D48 0.12327 -0.03230 0.000001000.00000 126 D49 0.02046 -0.01702 0.000001000.00000 127 D50 0.01043 0.01100 0.000001000.00000 128 D51 0.02321 -0.03930 0.000001000.00000 129 D52 0.01318 -0.01127 0.000001000.00000 130 D53 0.04211 -0.04425 0.000001000.00000 131 D54 0.04848 -0.03671 0.000001000.00000 132 D55 0.04012 -0.03472 0.000001000.00000 133 D56 0.03023 -0.00009 0.000001000.00000 134 D57 0.03772 0.01272 0.000001000.00000 135 D58 0.02846 0.01675 0.000001000.00000 136 D59 0.03678 -0.01149 0.000001000.00000 137 D60 0.04428 0.00132 0.000001000.00000 138 D61 0.03501 0.00535 0.000001000.00000 139 D62 0.02129 -0.01671 0.000001000.00000 140 D63 0.02878 -0.00390 0.000001000.00000 141 D64 0.01952 0.00013 0.000001000.00000 142 D65 0.08017 -0.03217 0.000001000.00000 143 D66 -0.02798 0.04106 0.000001000.00000 144 D67 0.00293 0.00648 0.000001000.00000 145 D68 -0.01960 0.03946 0.000001000.00000 146 D69 -0.03612 0.10337 0.000001000.00000 147 D70 -0.00520 0.06879 0.000001000.00000 148 D71 -0.02774 0.10177 0.000001000.00000 149 D72 -0.00208 0.01699 0.000001000.00000 150 D73 0.00559 -0.04127 0.000001000.00000 151 D74 -0.01787 0.01735 0.000001000.00000 152 D75 0.11728 -0.14767 0.000001000.00000 153 D76 0.08921 -0.14157 0.000001000.00000 154 D77 -0.13705 0.13976 0.000001000.00000 155 D78 -0.00190 -0.02526 0.000001000.00000 156 D79 -0.02998 -0.01917 0.000001000.00000 157 D80 -0.10430 0.05035 0.000001000.00000 158 D81 0.03085 -0.11467 0.000001000.00000 159 D82 0.00277 -0.10857 0.000001000.00000 160 D83 0.10868 -0.09406 0.000001000.00000 161 D84 0.07128 -0.02050 0.000001000.00000 162 D85 0.06454 -0.05186 0.000001000.00000 163 D86 0.07378 -0.12269 0.000001000.00000 164 D87 0.00031 0.03687 0.000001000.00000 165 D88 0.00954 -0.03396 0.000001000.00000 166 D89 0.04888 0.12745 0.000001000.00000 167 D90 0.05811 0.05663 0.000001000.00000 168 D91 0.00145 -0.03364 0.000001000.00000 169 D92 -0.00687 0.03051 0.000001000.00000 RFO step: Lambda0=5.782298171D-04 Lambda=-7.93241001D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.04779479 RMS(Int)= 0.00375407 Iteration 2 RMS(Cart)= 0.00278991 RMS(Int)= 0.00257474 Iteration 3 RMS(Cart)= 0.00002338 RMS(Int)= 0.00257465 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00257465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69452 -0.02932 0.00000 -0.04761 -0.04699 2.64753 R2 2.06008 -0.00232 0.00000 -0.00118 -0.00118 2.05890 R3 2.90352 -0.00546 0.00000 -0.00987 -0.01099 2.89254 R4 5.34241 0.02085 0.00000 -0.00357 -0.00241 5.34001 R5 2.70136 -0.01853 0.00000 -0.06446 -0.06673 2.63463 R6 2.05874 -0.00283 0.00000 -0.00166 -0.00166 2.05708 R7 2.92141 -0.01149 0.00000 -0.01146 -0.00953 2.91188 R8 4.63410 0.03539 0.00000 0.17107 0.17167 4.80577 R9 2.62209 0.02800 0.00000 0.03767 0.03592 2.65801 R10 2.05150 -0.00091 0.00000 0.00013 0.00013 2.05163 R11 2.05322 0.00019 0.00000 0.00021 0.00021 2.05343 R12 2.07475 -0.00497 0.00000 -0.00365 -0.00435 2.07040 R13 2.06977 0.00048 0.00000 0.00058 0.00058 2.07035 R14 2.92111 0.00040 0.00000 0.00242 0.00353 2.92464 R15 7.10870 -0.00373 0.00000 -0.01113 -0.01191 7.09678 R16 2.06953 0.00080 0.00000 0.00002 0.00002 2.06954 R17 2.07032 -0.00061 0.00000 0.00028 0.00028 2.07060 R18 2.84425 0.00622 0.00000 -0.00586 -0.00618 2.83807 R19 2.62057 -0.00121 0.00000 0.01041 0.00946 2.63003 R20 2.26771 0.02118 0.00000 -0.00101 -0.00101 2.26670 R21 2.69798 -0.01967 0.00000 -0.06272 -0.06206 2.63593 R22 2.07330 -0.00153 0.00000 -0.00072 -0.00003 2.07327 R23 2.86818 -0.00951 0.00000 0.00716 0.00792 2.87610 R24 2.06096 -0.00217 0.00000 -0.00336 -0.00336 2.05760 R25 2.63316 0.00469 0.00000 -0.01129 -0.01154 2.62162 R26 2.26734 0.01337 0.00000 0.00026 0.00026 2.26759 A1 2.04776 0.00403 0.00000 0.01227 0.01030 2.05806 A2 1.95411 0.00530 0.00000 0.02812 0.02731 1.98142 A3 1.95027 -0.00489 0.00000 -0.04203 -0.04174 1.90853 A4 1.96987 -0.00089 0.00000 0.00276 0.00369 1.97356 A5 1.85186 -0.00053 0.00000 -0.00807 -0.00845 1.84342 A6 1.64542 -0.00583 0.00000 -0.00162 -0.00052 1.64490 A7 2.04408 0.00533 0.00000 0.02457 0.02367 2.06775 A8 1.95730 0.00075 0.00000 0.03352 0.03215 1.98945 A9 1.96014 -0.00477 0.00000 -0.04179 -0.04053 1.91961 A10 1.97392 -0.00029 0.00000 0.00062 -0.00046 1.97346 A11 1.69867 -0.00197 0.00000 -0.00686 -0.00660 1.69207 A12 1.79744 -0.00064 0.00000 -0.02759 -0.02777 1.76967 A13 2.03410 0.00345 0.00000 0.00507 0.00354 2.03764 A14 2.12609 -0.00281 0.00000 0.00384 0.00452 2.13061 A15 2.12179 -0.00080 0.00000 -0.00974 -0.00904 2.11275 A16 2.04306 -0.00260 0.00000 0.01191 0.01321 2.05627 A17 2.12215 0.00051 0.00000 -0.00281 -0.00349 2.11866 A18 2.11632 0.00203 0.00000 -0.01004 -0.01083 2.10549 A19 1.92688 -0.00053 0.00000 0.00690 0.00701 1.93389 A20 1.88417 -0.00205 0.00000 -0.01513 -0.01547 1.86870 A21 1.94106 0.00239 0.00000 0.01375 0.01435 1.95541 A22 1.85819 -0.00115 0.00000 -0.00113 -0.00118 1.85701 A23 1.92103 0.00137 0.00000 -0.00449 -0.00498 1.91605 A24 1.93047 -0.00025 0.00000 -0.00071 -0.00064 1.92983 A25 1.68156 0.00525 0.00000 0.02523 0.02521 1.70676 A26 1.95079 0.00284 0.00000 -0.00134 -0.00386 1.94693 A27 1.87904 -0.00483 0.00000 -0.00427 -0.00352 1.87552 A28 1.91466 0.00217 0.00000 0.00553 0.00630 1.92096 A29 1.93131 0.00116 0.00000 -0.00198 -0.00182 1.92949 A30 1.92049 -0.00142 0.00000 0.00543 0.00668 1.92718 A31 1.86517 -0.00009 0.00000 -0.00361 -0.00399 1.86118 A32 1.89471 -0.00119 0.00000 -0.00167 -0.00208 1.89263 A33 2.24300 0.00593 0.00000 -0.00166 -0.00161 2.24139 A34 2.14455 -0.00525 0.00000 0.00218 0.00220 2.14675 A35 1.11883 0.04134 0.00000 0.02369 0.02647 1.14530 A36 1.91663 -0.00922 0.00000 -0.03814 -0.03837 1.87826 A37 2.29086 -0.00966 0.00000 -0.01225 -0.01383 2.27703 A38 1.87225 -0.00334 0.00000 0.00585 0.00712 1.87937 A39 1.91182 -0.02406 0.00000 -0.01059 -0.01225 1.89957 A40 2.05161 0.01503 0.00000 0.04137 0.04173 2.09335 A41 1.68843 0.01095 0.00000 0.05041 0.04993 1.73836 A42 1.01236 0.03065 0.00000 0.05737 0.06032 1.07268 A43 2.43272 -0.01361 0.00000 -0.14137 -0.14375 2.28898 A44 1.83728 0.01093 0.00000 0.01047 0.00817 1.84545 A45 2.15840 0.00115 0.00000 0.07873 0.07120 2.22960 A46 1.89941 -0.02058 0.00000 -0.00761 0.00014 1.89955 A47 1.90277 -0.00495 0.00000 -0.00455 -0.00324 1.89953 A48 2.25968 0.00292 0.00000 -0.00614 -0.00679 2.25289 A49 2.11947 0.00113 0.00000 0.01036 0.00966 2.12913 A50 1.91625 -0.00161 0.00000 -0.01089 -0.01118 1.90506 A51 0.81497 0.01037 0.00000 0.03406 0.03522 0.85020 D1 -3.08336 -0.00093 0.00000 0.00660 0.00846 -3.07490 D2 -0.00277 -0.00203 0.00000 -0.01104 -0.00997 -0.01274 D3 0.88128 -0.00945 0.00000 -0.04058 -0.03970 0.84158 D4 -2.32132 -0.01054 0.00000 -0.05822 -0.05812 -2.37944 D5 -0.93948 -0.00268 0.00000 -0.03134 -0.03054 -0.97002 D6 2.14111 -0.00377 0.00000 -0.04898 -0.04897 2.09214 D7 -0.81000 0.00569 0.00000 0.04330 0.04382 -0.76618 D8 1.31446 0.00567 0.00000 0.03717 0.03687 1.35133 D9 -2.94518 0.00405 0.00000 0.03344 0.03351 -2.91167 D10 3.11675 -0.00466 0.00000 -0.00560 -0.00446 3.11229 D11 -1.04198 -0.00468 0.00000 -0.01174 -0.01141 -1.05338 D12 0.98157 -0.00630 0.00000 -0.01546 -0.01477 0.96680 D13 1.20604 -0.00111 0.00000 0.00349 0.00433 1.21037 D14 -2.95268 -0.00112 0.00000 -0.00265 -0.00262 -2.95530 D15 -0.92913 -0.00275 0.00000 -0.00638 -0.00599 -0.93512 D16 0.71459 0.00110 0.00000 0.03518 0.03408 0.74867 D17 -1.09738 -0.00409 0.00000 0.05564 0.05228 -1.04510 D18 -2.52370 -0.01824 0.00000 -0.11724 -0.10501 -2.62871 D19 2.96639 0.00246 0.00000 0.01566 0.01352 2.97990 D20 1.15442 -0.00272 0.00000 0.03612 0.03172 1.18614 D21 -0.27191 -0.01687 0.00000 -0.13676 -0.12557 -0.39748 D22 -1.30467 -0.00066 0.00000 0.01626 0.01542 -1.28925 D23 -3.11663 -0.00585 0.00000 0.03671 0.03362 -3.08302 D24 1.74023 -0.02000 0.00000 -0.13616 -0.12367 1.61655 D25 3.10753 -0.00066 0.00000 -0.00669 -0.00725 3.10028 D26 0.01787 0.00283 0.00000 0.01138 0.01120 0.02907 D27 -0.85127 0.00525 0.00000 0.05613 0.05640 -0.79487 D28 2.34225 0.00875 0.00000 0.07420 0.07485 2.41711 D29 1.16313 0.00186 0.00000 0.01613 0.01551 1.17865 D30 -1.92652 0.00536 0.00000 0.03420 0.03396 -1.89256 D31 2.96674 -0.00284 0.00000 -0.04020 -0.03984 2.92689 D32 -1.29179 -0.00568 0.00000 -0.04647 -0.04634 -1.33813 D33 0.82898 -0.00586 0.00000 -0.04875 -0.04852 0.78046 D34 -0.95819 0.00553 0.00000 0.03076 0.03095 -0.92724 D35 1.06646 0.00269 0.00000 0.02449 0.02445 1.09091 D36 -3.09595 0.00251 0.00000 0.02222 0.02227 -3.07368 D37 0.85562 0.00287 0.00000 0.00946 0.00973 0.86534 D38 2.88027 0.00003 0.00000 0.00319 0.00323 2.88350 D39 -1.28214 -0.00016 0.00000 0.00092 0.00105 -1.28109 D40 0.58993 0.01066 0.00000 0.05000 0.05039 0.64031 D41 -1.15769 -0.00101 0.00000 0.02033 0.01978 -1.13791 D42 2.22947 0.01612 0.00000 0.06047 0.06111 2.29058 D43 -1.56262 0.00762 0.00000 0.04313 0.04333 -1.51929 D44 2.97295 -0.00405 0.00000 0.01346 0.01272 2.98567 D45 0.07692 0.01309 0.00000 0.05360 0.05405 0.13097 D46 2.69911 0.00871 0.00000 0.05168 0.05251 2.75162 D47 0.95150 -0.00295 0.00000 0.02200 0.02190 0.97340 D48 -1.94453 0.01418 0.00000 0.06214 0.06323 -1.88130 D49 -0.02578 0.00215 0.00000 -0.00741 -0.00742 -0.03320 D50 -3.10658 0.00330 0.00000 0.00991 0.01059 -3.09599 D51 3.06402 -0.00141 0.00000 -0.02499 -0.02524 3.03878 D52 -0.01679 -0.00026 0.00000 -0.00768 -0.00722 -0.02401 D53 -0.49673 -0.00368 0.00000 -0.03105 -0.03161 -0.52834 D54 -2.53755 -0.00031 0.00000 -0.01603 -0.01620 -2.55375 D55 1.65273 -0.00008 0.00000 -0.01204 -0.01202 1.64071 D56 -0.01703 -0.00282 0.00000 0.00530 0.00516 -0.01188 D57 -2.11109 0.00062 0.00000 0.01294 0.01337 -2.09773 D58 2.11480 0.00089 0.00000 0.01524 0.01526 2.13006 D59 -2.15817 -0.00474 0.00000 -0.00974 -0.01020 -2.16837 D60 2.03096 -0.00130 0.00000 -0.00210 -0.00199 2.02897 D61 -0.02633 -0.00102 0.00000 0.00020 -0.00009 -0.02643 D62 2.07649 -0.00401 0.00000 -0.00517 -0.00534 2.07115 D63 -0.01756 -0.00057 0.00000 0.00247 0.00287 -0.01469 D64 -2.07486 -0.00029 0.00000 0.00477 0.00476 -2.07009 D65 -0.50902 -0.00291 0.00000 0.01970 0.02053 -0.48848 D66 -1.85526 0.00346 0.00000 0.01256 0.01227 -1.84300 D67 -0.03833 0.00268 0.00000 -0.02828 -0.02814 -0.06647 D68 2.20669 0.00288 0.00000 0.02080 0.02143 2.22812 D69 1.33197 0.01651 0.00000 0.04096 0.04040 1.37237 D70 -3.13428 0.01573 0.00000 0.00012 0.00000 -3.13429 D71 -0.88927 0.01593 0.00000 0.04920 0.04957 -0.83970 D72 0.05357 0.00198 0.00000 0.01701 0.01650 0.07007 D73 -3.13054 -0.00983 0.00000 -0.00956 -0.00989 -3.14043 D74 0.17347 0.00197 0.00000 -0.02520 -0.02567 0.14780 D75 1.19647 0.03615 0.00000 0.04648 0.04889 1.24536 D76 -2.89253 0.01832 0.00000 0.11025 0.12308 -2.76945 D77 -1.01389 -0.04004 0.00000 -0.04507 -0.04797 -1.06186 D78 0.00911 -0.00585 0.00000 0.02661 0.02659 0.03570 D79 2.20329 -0.02368 0.00000 0.09038 0.10078 2.30408 D80 3.10745 -0.01587 0.00000 -0.06575 -0.06913 3.03832 D81 -2.15274 0.01832 0.00000 0.00593 0.00544 -2.14730 D82 0.04145 0.00049 0.00000 0.06970 0.07963 0.12108 D83 2.17860 0.01826 0.00000 -0.02124 -0.01962 2.15898 D84 -1.96279 0.00469 0.00000 0.00905 0.01200 -1.95079 D85 1.56638 0.02252 0.00000 0.05422 0.05399 1.62037 D86 -1.62955 0.00306 0.00000 0.04759 0.04684 -1.58271 D87 0.02269 0.00725 0.00000 -0.01702 -0.01712 0.00557 D88 3.10995 -0.01221 0.00000 -0.02364 -0.02427 3.08567 D89 -2.32381 0.01238 0.00000 -0.11988 -0.11732 -2.44113 D90 0.76344 -0.00708 0.00000 -0.12651 -0.12447 0.63897 D91 -0.04808 -0.00568 0.00000 -0.00008 0.00002 -0.04806 D92 -3.14051 0.01183 0.00000 0.00647 0.00713 -3.13338 Item Value Threshold Converged? Maximum Force 0.041337 0.000450 NO RMS Force 0.010761 0.000300 NO Maximum Displacement 0.241385 0.001800 NO RMS Displacement 0.048528 0.001200 NO Predicted change in Energy=-3.948965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249077 1.371143 0.215470 2 6 0 -1.237465 -1.315721 0.296723 3 6 0 -1.047397 -0.647608 1.505545 4 6 0 -1.075264 0.758035 1.463157 5 1 0 -1.207407 2.458976 0.171406 6 1 0 -1.182326 -2.402865 0.290368 7 1 0 -0.821564 -1.175715 2.426847 8 1 0 -0.892272 1.342803 2.360552 9 6 0 -2.403776 -0.765319 -0.546574 10 1 0 -2.374009 -1.171307 -1.563750 11 1 0 -3.330463 -1.134223 -0.093290 12 6 0 -2.402603 0.781420 -0.599720 13 1 0 -3.334831 1.181007 -0.186624 14 1 0 -2.345273 1.128223 -1.637522 15 6 0 1.103801 -1.033467 0.203460 16 6 0 0.739699 -0.898368 -1.247301 17 6 0 0.750139 0.460521 -1.561916 18 6 0 1.179772 1.175650 -0.288969 19 8 0 1.407430 0.230474 0.700686 20 1 0 1.347200 -1.600443 -1.831866 21 1 0 1.225329 0.943779 -2.414102 22 8 0 1.211153 -2.034881 0.854932 23 8 0 1.376374 2.345490 -0.108067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.688117 0.000000 3 C 2.404230 1.394185 0.000000 4 C 1.401012 2.384814 1.406557 0.000000 5 H 1.089522 3.776896 3.384729 2.139926 0.000000 6 H 3.775341 1.088561 2.139110 3.373156 4.863361 7 H 3.399918 2.174856 1.085677 2.175420 4.294982 8 H 2.174739 3.383237 2.171828 1.086627 2.477400 9 C 2.545291 1.540900 2.462684 2.850362 3.513242 10 H 3.300780 2.184937 3.384484 3.817232 4.189353 11 H 3.271751 2.136748 2.829392 3.330028 4.181926 12 C 1.530664 2.561086 2.882854 2.453129 2.199392 13 H 2.132651 3.296395 3.382251 2.829545 2.507454 14 H 2.166619 3.307779 3.836265 3.371079 2.517512 15 C 3.364272 2.360061 2.544006 3.089440 4.188063 16 C 3.353447 2.543103 3.291620 3.658462 4.132276 17 C 2.825809 3.249637 3.724031 3.545656 3.290929 18 C 2.488370 3.520369 3.391877 2.886093 2.749089 19 O 2.931482 3.090206 2.728553 2.650180 3.476165 20 H 4.445510 3.360424 4.216670 4.721009 5.197884 21 H 3.635929 4.303402 4.802232 4.512247 3.859907 22 O 4.250017 2.612378 2.729263 3.660331 5.148922 23 O 2.819046 4.516688 4.175768 3.316517 2.601328 6 7 8 9 10 6 H 0.000000 7 H 2.490097 0.000000 8 H 4.289502 2.520383 0.000000 9 C 2.207707 3.393088 3.896178 0.000000 10 H 2.524797 4.281935 4.890444 1.095609 0.000000 11 H 2.524112 3.556317 4.254618 1.095584 1.754546 12 C 3.524346 3.935756 3.370380 1.547652 2.177915 13 H 4.207724 4.324452 3.532758 2.187376 2.890162 14 H 4.187815 4.914154 4.259325 2.186113 2.300892 15 C 2.666304 2.944607 3.779420 3.596880 3.903484 16 C 2.884809 4.001728 4.550031 3.223377 3.141626 17 C 3.919740 4.588872 4.343005 3.532815 3.524652 18 C 4.326767 4.112167 3.367680 4.083569 4.445519 19 O 3.716137 3.150462 3.046483 4.131894 4.625142 20 H 3.397979 4.797975 5.590555 4.052065 3.755455 21 H 4.930618 5.667170 5.238395 4.424826 4.260507 22 O 2.486541 2.709431 4.254415 4.079672 4.410122 23 O 5.408565 4.863702 3.499459 4.915175 5.343430 11 12 13 14 15 11 H 0.000000 12 C 2.187940 0.000000 13 H 2.317115 1.095156 0.000000 14 H 2.910998 1.095715 1.757019 0.000000 15 C 4.445324 4.029117 4.975692 4.467463 0.000000 16 C 4.237168 3.621480 4.695810 3.711656 1.501842 17 C 4.620755 3.311885 4.370069 3.167510 2.339579 18 C 5.071097 3.617375 4.515766 3.774492 2.264610 19 O 4.994039 4.063367 4.917303 4.511756 1.391752 20 H 5.012039 4.610042 5.688998 4.595405 2.126794 21 H 5.519013 4.059586 5.080649 3.658729 3.282667 22 O 4.726160 4.806954 5.665046 5.372683 1.199488 23 O 5.853455 4.119309 4.853622 4.203764 3.404218 16 17 18 19 20 16 C 0.000000 17 C 1.394873 0.000000 18 C 2.326718 1.521969 0.000000 19 O 2.348362 2.367344 1.387300 0.000000 20 H 1.097125 2.162621 3.180450 3.125653 0.000000 21 H 2.234001 1.088837 2.138231 3.200604 2.612836 22 O 2.435840 3.504386 3.408373 2.279068 2.725093 23 O 3.496544 2.461494 1.199959 2.264583 4.306126 21 22 23 21 H 0.000000 22 O 4.422578 0.000000 23 O 2.702852 4.488019 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906827 -1.421293 -0.400298 2 6 0 -1.266264 1.196713 0.092472 3 6 0 -1.062890 0.827444 -1.236449 4 6 0 -0.896403 -0.545338 -1.493655 5 1 0 -0.714755 -2.476768 -0.590402 6 1 0 -1.359376 2.255283 0.328532 7 1 0 -0.969069 1.561450 -2.030884 8 1 0 -0.691918 -0.899241 -2.500480 9 6 0 -2.291788 0.319662 0.836419 10 1 0 -2.254090 0.507008 1.915233 11 1 0 -3.286565 0.634524 0.502376 12 6 0 -2.076705 -1.187604 0.558715 13 1 0 -2.969812 -1.625358 0.100352 14 1 0 -1.907966 -1.728806 1.496381 15 6 0 1.092838 1.246855 0.047644 16 6 0 0.841875 0.763655 1.447310 17 6 0 1.056877 -0.614439 1.464655 18 6 0 1.499509 -0.980928 0.055346 19 8 0 1.534075 0.170958 -0.717031 20 1 0 1.383445 1.411202 2.148071 21 1 0 1.645744 -1.188257 2.178472 22 8 0 1.021928 2.365801 -0.378622 23 8 0 1.841875 -2.046681 -0.376924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1386511 0.9628486 0.7546417 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.3282713636 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.35D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998250 0.006730 0.010662 0.057778 Ang= 6.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.573810778 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052360350 0.011410825 0.034211363 2 6 -0.058800613 -0.014559087 0.018781454 3 6 -0.013024221 -0.011862025 -0.013620895 4 6 -0.004661697 0.021850227 -0.018741585 5 1 0.008298562 -0.001737362 -0.001856976 6 1 0.007366049 0.001875848 -0.000754820 7 1 0.010483778 0.000606172 -0.002834798 8 1 0.011183330 -0.000080213 -0.001902916 9 6 0.016586770 0.000951432 -0.011433589 10 1 0.000357058 -0.001303689 0.000904705 11 1 0.000776790 -0.001381361 0.001226987 12 6 0.017065554 -0.002410554 -0.014717132 13 1 0.000434835 0.001782695 0.001053681 14 1 -0.001876187 0.000001340 0.000278830 15 6 0.006151850 -0.000780107 -0.008878125 16 6 0.040663883 0.031754094 0.006712835 17 6 0.036276951 -0.013595061 0.042441608 18 6 -0.014784558 0.000048499 -0.013268742 19 8 0.005144086 -0.006195755 0.001904552 20 1 -0.030396139 -0.010063768 -0.010396769 21 1 -0.023446881 -0.003096987 -0.012841562 22 8 0.024415420 -0.010653255 0.005103388 23 8 0.014145729 0.007438093 -0.001371494 ------------------------------------------------------------------- Cartesian Forces: Max 0.058800613 RMS 0.017095859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028997568 RMS 0.007866885 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04185 -0.00666 -0.00010 0.00192 0.00255 Eigenvalues --- 0.00756 0.01220 0.01318 0.01358 0.01924 Eigenvalues --- 0.02106 0.02486 0.02599 0.02859 0.03146 Eigenvalues --- 0.03472 0.03634 0.03849 0.03957 0.04099 Eigenvalues --- 0.04342 0.04874 0.05197 0.05360 0.06267 Eigenvalues --- 0.06655 0.07042 0.07667 0.08434 0.09127 Eigenvalues --- 0.10092 0.10486 0.12011 0.12280 0.13528 Eigenvalues --- 0.14000 0.15441 0.16804 0.18494 0.19340 Eigenvalues --- 0.20453 0.22083 0.22611 0.23502 0.25582 Eigenvalues --- 0.25851 0.28739 0.29811 0.30610 0.31964 Eigenvalues --- 0.32800 0.33238 0.33825 0.34104 0.34200 Eigenvalues --- 0.34806 0.34901 0.36342 0.36427 0.50984 Eigenvalues --- 0.52579 0.92966 0.944661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D75 A42 D77 1 0.54119 0.51817 -0.15252 -0.15084 0.14779 D76 A35 D28 D69 A43 1 -0.13601 -0.13403 0.11842 0.11816 0.11647 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03644 -0.07761 0.01219 -0.04185 2 R2 0.00115 0.00173 0.00614 -0.00666 3 R3 0.01175 0.00713 0.01718 -0.00010 4 R4 -0.55659 0.54119 -0.01780 0.00192 5 R5 0.03312 -0.07380 -0.03156 0.00255 6 R6 0.00142 0.00004 0.00734 0.00756 7 R7 -0.00101 -0.02787 -0.00132 0.01220 8 R8 -0.52604 0.51817 0.01236 0.01318 9 R9 -0.04169 0.06791 0.01252 0.01358 10 R10 0.00006 0.00188 0.00224 0.01924 11 R11 -0.00020 0.00071 0.00329 0.02106 12 R12 -0.01076 0.00641 -0.01050 0.02486 13 R13 -0.00096 -0.00006 0.00400 0.02599 14 R14 0.02538 0.00232 -0.00364 0.02859 15 R15 -0.31776 0.09411 -0.00168 0.03146 16 R16 -0.00040 -0.00152 -0.00082 0.03472 17 R17 -0.00014 0.00092 -0.00405 0.03634 18 R18 0.00835 -0.03366 -0.00860 0.03849 19 R19 0.00776 0.01171 0.00499 0.03957 20 R20 -0.00053 0.00340 -0.00431 0.04099 21 R21 0.03395 -0.09351 -0.00501 0.04342 22 R22 -0.00345 -0.01111 -0.00524 0.04874 23 R23 -0.00422 -0.01897 -0.00607 0.05197 24 R24 0.00276 0.00160 -0.01060 0.05360 25 R25 0.00472 0.00835 -0.01602 0.06267 26 R26 -0.00067 -0.00055 -0.00992 0.06655 27 A1 -0.03415 -0.00138 -0.00520 0.07042 28 A2 -0.00473 0.04718 0.00242 0.07667 29 A3 -0.02991 0.01499 0.01529 0.08434 30 A4 -0.01225 0.00325 -0.02385 0.09127 31 A5 0.02051 0.00935 0.00025 0.10092 32 A6 0.08864 -0.09637 0.00179 0.10486 33 A7 -0.02882 0.01049 0.01298 0.12011 34 A8 -0.01169 0.06185 0.00002 0.12280 35 A9 -0.01905 0.00492 -0.00068 0.13528 36 A10 -0.00586 0.01166 0.01982 0.14000 37 A11 0.02418 -0.03715 -0.02397 0.15441 38 A12 0.06327 -0.09040 -0.00537 0.16804 39 A13 -0.01723 0.01911 0.00003 0.18494 40 A14 0.00236 0.00134 -0.00140 0.19340 41 A15 0.01516 -0.02203 0.00725 0.20453 42 A16 -0.01468 -0.00367 0.00164 0.22083 43 A17 0.00270 0.01404 -0.00480 0.22611 44 A18 0.01281 -0.01257 0.00416 0.23502 45 A19 -0.00684 0.00326 -0.01172 0.25582 46 A20 -0.00539 -0.01218 -0.00873 0.25851 47 A21 -0.00215 0.00144 -0.00340 0.28739 48 A22 0.01106 0.00353 -0.00289 0.29811 49 A23 0.00280 0.01127 0.00568 0.30610 50 A24 0.00100 -0.00791 0.00489 0.31964 51 A25 -0.04796 0.09387 -0.00192 0.32800 52 A26 -0.04028 0.01385 -0.00182 0.33238 53 A27 0.01709 -0.01079 0.00040 0.33825 54 A28 0.00577 0.00243 0.00070 0.34104 55 A29 -0.00187 -0.01140 0.00046 0.34200 56 A30 0.02462 0.00552 -0.00101 0.34806 57 A31 -0.00389 -0.00075 -0.00111 0.34901 58 A32 0.00357 -0.02104 0.00120 0.36342 59 A33 0.00066 0.00359 0.00137 0.36427 60 A34 -0.00348 0.01273 0.05530 0.50984 61 A35 0.11114 -0.13403 0.03435 0.52579 62 A36 0.00466 -0.01097 0.00966 0.92966 63 A37 -0.01685 0.03681 0.02671 0.94466 64 A38 -0.01680 0.02619 0.000001000.00000 65 A39 -0.00845 0.06525 0.000001000.00000 66 A40 -0.01000 -0.01685 0.000001000.00000 67 A41 0.02686 -0.01692 0.000001000.00000 68 A42 0.11678 -0.15084 0.000001000.00000 69 A43 0.01628 0.11647 0.000001000.00000 70 A44 0.01261 0.01839 0.000001000.00000 71 A45 -0.06594 -0.07002 0.000001000.00000 72 A46 0.00797 0.03991 0.000001000.00000 73 A47 -0.00802 -0.02246 0.000001000.00000 74 A48 0.00429 0.00308 0.000001000.00000 75 A49 0.00426 0.01598 0.000001000.00000 76 A50 0.00910 -0.00259 0.000001000.00000 77 A51 0.07124 -0.03890 0.000001000.00000 78 D1 -0.00752 -0.01095 0.000001000.00000 79 D2 0.00487 -0.04303 0.000001000.00000 80 D3 0.05777 -0.07133 0.000001000.00000 81 D4 0.07016 -0.10341 0.000001000.00000 82 D5 -0.02925 0.01295 0.000001000.00000 83 D6 -0.01686 -0.01913 0.000001000.00000 84 D7 -0.07449 0.06454 0.000001000.00000 85 D8 -0.09015 0.05183 0.000001000.00000 86 D9 -0.08221 0.04620 0.000001000.00000 87 D10 -0.00231 0.01051 0.000001000.00000 88 D11 -0.01796 -0.00220 0.000001000.00000 89 D12 -0.01002 -0.00783 0.000001000.00000 90 D13 -0.06452 0.04528 0.000001000.00000 91 D14 -0.08018 0.03256 0.000001000.00000 92 D15 -0.07224 0.02694 0.000001000.00000 93 D16 0.05775 -0.02755 0.000001000.00000 94 D17 0.05148 -0.04974 0.000001000.00000 95 D18 -0.05250 0.08596 0.000001000.00000 96 D19 0.01053 -0.01366 0.000001000.00000 97 D20 0.00425 -0.03585 0.000001000.00000 98 D21 -0.09972 0.09985 0.000001000.00000 99 D22 0.03251 -0.04143 0.000001000.00000 100 D23 0.02623 -0.06361 0.000001000.00000 101 D24 -0.07774 0.07209 0.000001000.00000 102 D25 -0.00246 -0.01868 0.000001000.00000 103 D26 -0.00773 0.00766 0.000001000.00000 104 D27 -0.06248 0.09208 0.000001000.00000 105 D28 -0.06776 0.11842 0.000001000.00000 106 D29 -0.00297 0.01922 0.000001000.00000 107 D30 -0.00824 0.04556 0.000001000.00000 108 D31 0.03237 -0.06882 0.000001000.00000 109 D32 0.03890 -0.06985 0.000001000.00000 110 D33 0.03527 -0.08682 0.000001000.00000 111 D34 -0.03425 0.03379 0.000001000.00000 112 D35 -0.02772 0.03277 0.000001000.00000 113 D36 -0.03135 0.01579 0.000001000.00000 114 D37 0.02176 -0.04818 0.000001000.00000 115 D38 0.02828 -0.04921 0.000001000.00000 116 D39 0.02465 -0.06618 0.000001000.00000 117 D40 0.01378 -0.00964 0.000001000.00000 118 D41 0.00900 -0.01266 0.000001000.00000 119 D42 0.09980 -0.04434 0.000001000.00000 120 D43 0.04132 -0.00418 0.000001000.00000 121 D44 0.03654 -0.00719 0.000001000.00000 122 D45 0.12734 -0.03887 0.000001000.00000 123 D46 0.02611 0.01485 0.000001000.00000 124 D47 0.02133 0.01183 0.000001000.00000 125 D48 0.11214 -0.01984 0.000001000.00000 126 D49 0.02141 -0.02153 0.000001000.00000 127 D50 0.00959 0.00904 0.000001000.00000 128 D51 0.02609 -0.04659 0.000001000.00000 129 D52 0.01426 -0.01602 0.000001000.00000 130 D53 0.04518 -0.05583 0.000001000.00000 131 D54 0.04882 -0.04505 0.000001000.00000 132 D55 0.03966 -0.04378 0.000001000.00000 133 D56 0.02924 0.00558 0.000001000.00000 134 D57 0.03534 0.01770 0.000001000.00000 135 D58 0.02604 0.02225 0.000001000.00000 136 D59 0.03751 -0.00778 0.000001000.00000 137 D60 0.04361 0.00433 0.000001000.00000 138 D61 0.03431 0.00889 0.000001000.00000 139 D62 0.02170 -0.01420 0.000001000.00000 140 D63 0.02779 -0.00209 0.000001000.00000 141 D64 0.01849 0.00246 0.000001000.00000 142 D65 0.07700 -0.02049 0.000001000.00000 143 D66 -0.03093 0.04647 0.000001000.00000 144 D67 0.00663 -0.00719 0.000001000.00000 145 D68 -0.02472 0.03793 0.000001000.00000 146 D69 -0.04233 0.11816 0.000001000.00000 147 D70 -0.00477 0.06450 0.000001000.00000 148 D71 -0.03612 0.10962 0.000001000.00000 149 D72 -0.00513 0.02529 0.000001000.00000 150 D73 0.00572 -0.04203 0.000001000.00000 151 D74 -0.01586 0.00740 0.000001000.00000 152 D75 0.11234 -0.15252 0.000001000.00000 153 D76 0.07396 -0.13601 0.000001000.00000 154 D77 -0.13236 0.14779 0.000001000.00000 155 D78 -0.00417 -0.01212 0.000001000.00000 156 D79 -0.04254 0.00438 0.000001000.00000 157 D80 -0.09701 0.04548 0.000001000.00000 158 D81 0.03119 -0.11444 0.000001000.00000 159 D82 -0.00719 -0.09793 0.000001000.00000 160 D83 0.11335 -0.11427 0.000001000.00000 161 D84 0.07367 -0.03006 0.000001000.00000 162 D85 0.05538 -0.03922 0.000001000.00000 163 D86 0.06528 -0.10264 0.000001000.00000 164 D87 0.00061 0.02925 0.000001000.00000 165 D88 0.01051 -0.03418 0.000001000.00000 166 D89 0.07224 0.07425 0.000001000.00000 167 D90 0.08214 0.01083 0.000001000.00000 168 D91 0.00317 -0.03403 0.000001000.00000 169 D92 -0.00594 0.02442 0.000001000.00000 RFO step: Lambda0=3.294012527D-03 Lambda=-6.02655152D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.04405531 RMS(Int)= 0.00289325 Iteration 2 RMS(Cart)= 0.00221376 RMS(Int)= 0.00209507 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00209506 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00209506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64753 -0.01929 0.00000 -0.03931 -0.03920 2.60833 R2 2.05890 -0.00134 0.00000 -0.00085 -0.00085 2.05805 R3 2.89254 -0.00244 0.00000 -0.01111 -0.01108 2.88146 R4 5.34001 0.01680 0.00000 0.09327 0.09458 5.43459 R5 2.63463 -0.00752 0.00000 -0.00180 -0.00360 2.63102 R6 2.05708 -0.00150 0.00000 0.00164 0.00164 2.05872 R7 2.91188 -0.00796 0.00000 -0.00168 -0.00049 2.91139 R8 4.80577 0.02809 0.00000 -0.11133 -0.11017 4.69560 R9 2.65801 0.02203 0.00000 0.02063 0.01884 2.67685 R10 2.05163 -0.00052 0.00000 -0.00124 -0.00124 2.05040 R11 2.05343 0.00027 0.00000 0.00017 0.00017 2.05360 R12 2.07040 -0.00302 0.00000 -0.00440 -0.00552 2.06488 R13 2.07035 0.00032 0.00000 0.00022 0.00022 2.07057 R14 2.92464 0.00193 0.00000 0.00845 0.00974 2.93438 R15 7.09678 -0.00420 0.00000 -0.10831 -0.10987 6.98691 R16 2.06954 0.00068 0.00000 0.00193 0.00193 2.07148 R17 2.07060 -0.00036 0.00000 -0.00029 -0.00029 2.07031 R18 2.83807 0.00543 0.00000 0.02935 0.02940 2.86747 R19 2.63003 -0.00107 0.00000 -0.01870 -0.01925 2.61078 R20 2.26670 0.01385 0.00000 -0.00093 -0.00093 2.26578 R21 2.63593 -0.01009 0.00000 -0.02037 -0.01977 2.61616 R22 2.07327 -0.00117 0.00000 0.00130 0.00252 2.07579 R23 2.87610 -0.00857 0.00000 -0.03490 -0.03465 2.84146 R24 2.05760 -0.00156 0.00000 -0.00457 -0.00457 2.05304 R25 2.62162 0.00546 0.00000 0.01928 0.01892 2.64054 R26 2.26759 0.00936 0.00000 0.00231 0.00231 2.26990 A1 2.05806 0.00240 0.00000 0.02077 0.01872 2.07678 A2 1.98142 0.00544 0.00000 0.02761 0.02576 2.00718 A3 1.90853 -0.00501 0.00000 -0.05988 -0.05905 1.84948 A4 1.97356 0.00045 0.00000 0.01015 0.01033 1.98389 A5 1.84342 -0.00086 0.00000 0.00669 0.00639 1.84981 A6 1.64490 -0.00537 0.00000 -0.02478 -0.02368 1.62122 A7 2.06775 0.00402 0.00000 -0.00104 -0.00132 2.06642 A8 1.98945 0.00198 0.00000 -0.00207 -0.00269 1.98676 A9 1.91961 -0.00608 0.00000 -0.02474 -0.02456 1.89505 A10 1.97346 0.00029 0.00000 0.01073 0.01107 1.98454 A11 1.69207 -0.00148 0.00000 -0.00442 -0.00467 1.68739 A12 1.76967 -0.00109 0.00000 0.02159 0.02217 1.79184 A13 2.03764 0.00275 0.00000 0.01346 0.01280 2.05045 A14 2.13061 -0.00194 0.00000 -0.00669 -0.00639 2.12421 A15 2.11275 -0.00099 0.00000 -0.00755 -0.00726 2.10548 A16 2.05627 -0.00207 0.00000 0.00646 0.00770 2.06397 A17 2.11866 0.00060 0.00000 0.00262 0.00196 2.12061 A18 2.10549 0.00137 0.00000 -0.01018 -0.01090 2.09458 A19 1.93389 0.00008 0.00000 0.01597 0.01657 1.95046 A20 1.86870 -0.00167 0.00000 -0.00404 -0.00423 1.86447 A21 1.95541 0.00141 0.00000 0.00461 0.00426 1.95967 A22 1.85701 -0.00115 0.00000 -0.00939 -0.00973 1.84729 A23 1.91605 0.00150 0.00000 -0.00205 -0.00226 1.91379 A24 1.92983 -0.00039 0.00000 -0.00589 -0.00557 1.92426 A25 1.70676 0.00355 0.00000 -0.02817 -0.02922 1.67754 A26 1.94693 0.00347 0.00000 0.01152 0.01039 1.95732 A27 1.87552 -0.00450 0.00000 -0.01390 -0.01334 1.86218 A28 1.92096 0.00182 0.00000 0.00806 0.00813 1.92909 A29 1.92949 0.00024 0.00000 -0.00527 -0.00549 1.92400 A30 1.92718 -0.00142 0.00000 0.00141 0.00215 1.92933 A31 1.86118 0.00018 0.00000 -0.00283 -0.00297 1.85821 A32 1.89263 -0.00184 0.00000 0.00728 0.00712 1.89976 A33 2.24139 0.00562 0.00000 -0.00662 -0.00683 2.23456 A34 2.14675 -0.00430 0.00000 0.00176 0.00153 2.14828 A35 1.14530 0.02900 0.00000 0.09336 0.09539 1.24069 A36 1.87826 -0.00721 0.00000 0.01802 0.01881 1.89706 A37 2.27703 -0.00882 0.00000 -0.07731 -0.07993 2.19710 A38 1.87937 -0.00227 0.00000 -0.02386 -0.02474 1.85463 A39 1.89957 -0.01519 0.00000 -0.01448 -0.01084 1.88874 A40 2.09335 0.01221 0.00000 0.03847 0.03698 2.13033 A41 1.73836 0.00867 0.00000 -0.00510 -0.00690 1.73145 A42 1.07268 0.02081 0.00000 0.03120 0.03269 1.10537 A43 2.28898 -0.01161 0.00000 -0.10191 -0.10227 2.18671 A44 1.84545 0.00764 0.00000 0.03182 0.03096 1.87641 A45 2.22960 -0.00060 0.00000 0.06969 0.05848 2.28808 A46 1.89955 -0.01023 0.00000 0.01930 0.01921 1.91876 A47 1.89953 -0.00357 0.00000 -0.01009 -0.01011 1.88942 A48 2.25289 0.00244 0.00000 0.01029 0.00992 2.26281 A49 2.12913 0.00040 0.00000 -0.00259 -0.00314 2.12599 A50 1.90506 0.00007 0.00000 -0.00229 -0.00274 1.90232 A51 0.85020 0.00942 0.00000 0.07281 0.07436 0.92456 D1 -3.07490 0.00002 0.00000 0.02083 0.02240 -3.05250 D2 -0.01274 -0.00134 0.00000 0.00463 0.00555 -0.00719 D3 0.84158 -0.01003 0.00000 -0.05301 -0.05246 0.78912 D4 -2.37944 -0.01138 0.00000 -0.06921 -0.06931 -2.44875 D5 -0.97002 -0.00353 0.00000 -0.00451 -0.00413 -0.97415 D6 2.09214 -0.00488 0.00000 -0.02071 -0.02098 2.07116 D7 -0.76618 0.00655 0.00000 0.05990 0.06053 -0.70565 D8 1.35133 0.00602 0.00000 0.05131 0.05128 1.40261 D9 -2.91167 0.00468 0.00000 0.04444 0.04454 -2.86714 D10 3.11229 -0.00374 0.00000 -0.01459 -0.01362 3.09867 D11 -1.05338 -0.00427 0.00000 -0.02317 -0.02287 -1.07625 D12 0.96680 -0.00561 0.00000 -0.03005 -0.02962 0.93718 D13 1.21037 -0.00033 0.00000 -0.01249 -0.01160 1.19876 D14 -2.95530 -0.00086 0.00000 -0.02108 -0.02086 -2.97616 D15 -0.93512 -0.00220 0.00000 -0.02795 -0.02760 -0.96273 D16 0.74867 0.00299 0.00000 0.01504 0.01398 0.76265 D17 -1.04510 -0.00225 0.00000 -0.02542 -0.02576 -1.07085 D18 -2.62871 -0.01184 0.00000 -0.13437 -0.12518 -2.75390 D19 2.97990 0.00223 0.00000 0.00751 0.00504 2.98494 D20 1.18614 -0.00301 0.00000 -0.03296 -0.03470 1.15143 D21 -0.39748 -0.01260 0.00000 -0.14190 -0.13413 -0.53161 D22 -1.28925 0.00067 0.00000 0.01117 0.00916 -1.28009 D23 -3.08302 -0.00457 0.00000 -0.02930 -0.03059 -3.11360 D24 1.61655 -0.01416 0.00000 -0.13824 -0.13001 1.48654 D25 3.10028 -0.00122 0.00000 0.00875 0.00877 3.10905 D26 0.02907 0.00170 0.00000 0.02154 0.02169 0.05076 D27 -0.79487 0.00673 0.00000 0.02281 0.02231 -0.77256 D28 2.41711 0.00964 0.00000 0.03561 0.03523 2.45234 D29 1.17865 0.00265 0.00000 0.03259 0.03257 1.21122 D30 -1.89256 0.00556 0.00000 0.04539 0.04549 -1.84707 D31 2.92689 -0.00409 0.00000 -0.00021 0.00062 2.92752 D32 -1.33813 -0.00637 0.00000 -0.00534 -0.00476 -1.34289 D33 0.78046 -0.00709 0.00000 -0.01250 -0.01187 0.76859 D34 -0.92724 0.00500 0.00000 0.00831 0.00844 -0.91880 D35 1.09091 0.00272 0.00000 0.00318 0.00306 1.09397 D36 -3.07368 0.00200 0.00000 -0.00398 -0.00405 -3.07773 D37 0.86534 0.00289 0.00000 0.01697 0.01759 0.88293 D38 2.88350 0.00061 0.00000 0.01184 0.01221 2.89571 D39 -1.28109 -0.00011 0.00000 0.00468 0.00509 -1.27599 D40 0.64031 0.00642 0.00000 -0.01906 -0.01634 0.62398 D41 -1.13791 -0.00053 0.00000 -0.00656 -0.00677 -1.14468 D42 2.29058 0.01278 0.00000 0.06752 0.06486 2.35544 D43 -1.51929 0.00500 0.00000 -0.00596 -0.00335 -1.52264 D44 2.98567 -0.00195 0.00000 0.00655 0.00621 2.99188 D45 0.13097 0.01136 0.00000 0.08062 0.07785 0.20882 D46 2.75162 0.00536 0.00000 -0.02091 -0.01881 2.73281 D47 0.97340 -0.00158 0.00000 -0.00840 -0.00925 0.96415 D48 -1.88130 0.01173 0.00000 0.06567 0.06239 -1.81892 D49 -0.03320 0.00127 0.00000 0.01336 0.01314 -0.02006 D50 -3.09599 0.00265 0.00000 0.02883 0.02913 -3.06685 D51 3.03878 -0.00165 0.00000 0.00073 0.00039 3.03917 D52 -0.02401 -0.00027 0.00000 0.01620 0.01639 -0.00762 D53 -0.52834 -0.00352 0.00000 0.02493 0.02487 -0.50346 D54 -2.55375 -0.00093 0.00000 0.02685 0.02701 -2.52674 D55 1.64071 -0.00061 0.00000 0.04045 0.04040 1.68111 D56 -0.01188 -0.00234 0.00000 -0.03725 -0.03696 -0.04884 D57 -2.09773 0.00089 0.00000 -0.02378 -0.02326 -2.12098 D58 2.13006 0.00140 0.00000 -0.01791 -0.01754 2.11252 D59 -2.16837 -0.00451 0.00000 -0.05952 -0.05973 -2.22810 D60 2.02897 -0.00128 0.00000 -0.04606 -0.04603 1.98294 D61 -0.02643 -0.00077 0.00000 -0.04018 -0.04031 -0.06674 D62 2.07115 -0.00378 0.00000 -0.04329 -0.04327 2.02789 D63 -0.01469 -0.00055 0.00000 -0.02982 -0.02956 -0.04426 D64 -2.07009 -0.00003 0.00000 -0.02395 -0.02385 -2.09394 D65 -0.48848 -0.00158 0.00000 -0.02598 -0.02521 -0.51369 D66 -1.84300 0.00256 0.00000 0.00699 0.00785 -1.83515 D67 -0.06647 0.00208 0.00000 0.05824 0.05786 -0.00860 D68 2.22812 0.00501 0.00000 0.07948 0.07924 2.30736 D69 1.37237 0.01082 0.00000 -0.03010 -0.02940 1.34297 D70 -3.13429 0.01034 0.00000 0.02115 0.02061 -3.11367 D71 -0.83970 0.01327 0.00000 0.04239 0.04199 -0.79771 D72 0.07007 0.00070 0.00000 -0.02335 -0.02398 0.04609 D73 -3.14043 -0.00651 0.00000 0.01085 0.01059 -3.12984 D74 0.14780 0.00138 0.00000 0.00096 0.00168 0.14948 D75 1.24536 0.02536 0.00000 0.03368 0.03527 1.28063 D76 -2.76945 0.01768 0.00000 0.17550 0.18524 -2.58421 D77 -1.06186 -0.02762 0.00000 -0.09789 -0.09875 -1.16061 D78 0.03570 -0.00364 0.00000 -0.06517 -0.06517 -0.02947 D79 2.30408 -0.01133 0.00000 0.07665 0.08480 2.38888 D80 3.03832 -0.01393 0.00000 -0.08603 -0.08933 2.94899 D81 -2.14730 0.01006 0.00000 -0.05331 -0.05574 -2.20304 D82 0.12108 0.00237 0.00000 0.08850 0.09423 0.21530 D83 2.15898 0.01255 0.00000 0.05037 0.05340 2.21238 D84 -1.95079 0.00505 0.00000 0.03439 0.03792 -1.91287 D85 1.62037 0.01561 0.00000 0.03778 0.03818 1.65855 D86 -1.58271 0.00189 0.00000 -0.00717 -0.00768 -1.59039 D87 0.00557 0.00418 0.00000 0.05261 0.05292 0.05849 D88 3.08567 -0.00954 0.00000 0.00766 0.00707 3.09274 D89 -2.44113 0.00703 0.00000 -0.08596 -0.08273 -2.52386 D90 0.63897 -0.00669 0.00000 -0.13091 -0.12859 0.51038 D91 -0.04806 -0.00307 0.00000 -0.01692 -0.01601 -0.06407 D92 -3.13338 0.00939 0.00000 0.02364 0.02494 -3.10843 Item Value Threshold Converged? Maximum Force 0.028998 0.000450 NO RMS Force 0.007867 0.000300 NO Maximum Displacement 0.219212 0.001800 NO RMS Displacement 0.044417 0.001200 NO Predicted change in Energy=-2.898743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301980 1.391114 0.243130 2 6 0 -1.247866 -1.320910 0.264907 3 6 0 -1.051329 -0.655759 1.472130 4 6 0 -1.093914 0.760000 1.452899 5 1 0 -1.253359 2.478230 0.199666 6 1 0 -1.187530 -2.408636 0.256861 7 1 0 -0.796523 -1.188933 2.382115 8 1 0 -0.877113 1.322633 2.356997 9 6 0 -2.412087 -0.758927 -0.573149 10 1 0 -2.404301 -1.152611 -1.592423 11 1 0 -3.337821 -1.127361 -0.117268 12 6 0 -2.413267 0.793369 -0.612884 13 1 0 -3.358921 1.182071 -0.217590 14 1 0 -2.337675 1.151554 -1.645473 15 6 0 1.189901 -1.022059 0.244613 16 6 0 0.721186 -0.911373 -1.194331 17 6 0 0.764429 0.435006 -1.513680 18 6 0 1.212975 1.177155 -0.285292 19 8 0 1.498729 0.240897 0.711827 20 1 0 1.251626 -1.668621 -1.787477 21 1 0 1.116904 0.946608 -2.404933 22 8 0 1.327155 -2.015016 0.902483 23 8 0 1.427952 2.349176 -0.133681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712651 0.000000 3 C 2.400615 1.392278 0.000000 4 C 1.380267 2.401085 1.416529 0.000000 5 H 1.089071 3.799704 3.388490 2.132682 0.000000 6 H 3.801497 1.089428 2.137290 3.388144 4.887644 7 H 3.389304 2.168801 1.085023 2.179500 4.291837 8 H 2.157229 3.391551 2.174253 1.086717 2.476095 9 C 2.553688 1.540641 2.458754 2.854748 3.524071 10 H 3.324891 2.194389 3.386573 3.827424 4.209425 11 H 3.258412 2.133408 2.824294 3.326059 4.176807 12 C 1.524801 2.568823 2.881341 2.451380 2.200996 13 H 2.118246 3.309723 3.399668 2.845862 2.507493 14 H 2.167228 3.309126 3.826292 3.361572 2.518005 15 C 3.468843 2.456101 2.581489 3.138709 4.268906 16 C 3.385401 2.484806 3.212034 3.618826 4.163108 17 C 2.875860 3.208729 3.660847 3.515629 3.343918 18 C 2.578761 3.549477 3.402231 2.918401 2.830333 19 O 3.063763 3.191044 2.807997 2.745989 3.583568 20 H 4.472834 3.252790 4.117588 4.679721 5.236417 21 H 3.613976 4.226325 4.722333 4.450326 3.840306 22 O 4.353024 2.742083 2.798083 3.723607 5.228984 23 O 2.917601 4.559430 4.213680 3.376762 2.705033 6 7 8 9 10 6 H 0.000000 7 H 2.481384 0.000000 8 H 4.292936 2.512984 0.000000 9 C 2.215851 3.395370 3.908298 0.000000 10 H 2.545188 4.287566 4.904799 1.092688 0.000000 11 H 2.530887 3.564955 4.263747 1.095698 1.745903 12 C 3.537191 3.938705 3.385275 1.552805 2.178627 13 H 4.222939 4.352701 3.578774 2.188696 2.872665 14 H 4.197220 4.906577 4.264069 2.192111 2.305738 15 C 2.752257 2.922780 3.772571 3.703011 4.038569 16 C 2.826826 3.895054 4.489685 3.197890 3.159959 17 C 3.877016 4.500107 4.297055 3.521410 3.545079 18 C 4.349051 4.092861 3.372139 4.119751 4.496787 19 O 3.800395 3.178436 3.085671 4.236188 4.741843 20 H 3.267479 4.670173 5.536768 3.965467 3.697312 21 H 4.863457 5.580104 5.176242 4.326437 4.179208 22 O 2.625910 2.716935 4.256091 4.211554 4.570784 23 O 5.443348 4.878087 3.545503 4.959771 5.392273 11 12 13 14 15 11 H 0.000000 12 C 2.188524 0.000000 13 H 2.311706 1.096178 0.000000 14 H 2.920471 1.095560 1.755769 0.000000 15 C 4.543381 4.124791 5.075785 4.554208 0.000000 16 C 4.205027 3.615110 4.688688 3.716965 1.517401 17 C 4.606453 3.322290 4.386339 3.186513 2.322855 18 C 5.103799 3.661180 4.572400 3.802350 2.262272 19 O 5.094285 4.166989 5.034519 4.593926 1.381564 20 H 4.913816 4.568644 5.643415 4.566906 2.133364 21 H 5.420270 3.961948 4.987276 3.543007 3.301678 22 O 4.856936 4.916719 5.782321 5.472681 1.198998 23 O 5.899082 4.171946 4.927811 4.230811 3.400735 16 17 18 19 20 16 C 0.000000 17 C 1.384410 0.000000 18 C 2.330270 1.503634 0.000000 19 O 2.359181 2.351542 1.397312 0.000000 20 H 1.098459 2.176596 3.218151 3.154970 0.000000 21 H 2.252609 1.086420 2.134306 3.218386 2.690506 22 O 2.445783 3.486705 3.407903 2.270447 2.713223 23 O 3.500811 2.451266 1.201181 2.272606 4.348428 21 22 23 21 H 0.000000 22 O 4.444595 0.000000 23 O 2.687478 4.486644 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 -1.059346 -1.372606 -0.463133 2 6 0 -1.215243 1.275887 0.102248 3 6 0 -0.990911 0.904330 -1.220650 4 6 0 -0.923669 -0.481098 -1.508093 5 1 0 -0.926105 -2.436152 -0.655985 6 1 0 -1.238940 2.337587 0.345320 7 1 0 -0.795381 1.639624 -1.994204 8 1 0 -0.681292 -0.816597 -2.512905 9 6 0 -2.316450 0.455754 0.801031 10 1 0 -2.319716 0.619855 1.881321 11 1 0 -3.276368 0.838987 0.437377 12 6 0 -2.197002 -1.063687 0.503990 13 1 0 -3.117157 -1.431984 0.035719 14 1 0 -2.074363 -1.628827 1.434489 15 6 0 1.238266 1.174467 0.052879 16 6 0 0.806934 0.719355 1.434664 17 6 0 0.960079 -0.656406 1.455081 18 6 0 1.441165 -1.078305 0.094393 19 8 0 1.634763 0.070533 -0.677080 20 1 0 1.288493 1.370689 2.176606 21 1 0 1.367884 -1.318387 2.213886 22 8 0 1.285904 2.293567 -0.374839 23 8 0 1.743084 -2.169217 -0.307591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1412204 0.9382836 0.7337956 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.5849903766 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.21D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999298 -0.000529 0.013379 0.034978 Ang= -4.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.601070679 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045014948 0.011956142 0.020917565 2 6 -0.051404198 -0.011704358 0.016954121 3 6 -0.009598429 -0.009281958 -0.012960314 4 6 -0.000921861 0.011168479 -0.007095628 5 1 0.007724935 -0.001261210 -0.001349226 6 1 0.006845558 0.001934783 -0.000843017 7 1 0.009754182 0.000823669 -0.002356358 8 1 0.010082733 -0.000072518 -0.002036874 9 6 0.014659802 0.002610892 -0.008960987 10 1 0.001909263 -0.002127932 -0.001003211 11 1 0.000723012 -0.000993507 0.001550672 12 6 0.014465848 -0.003274221 -0.012968604 13 1 0.000228018 0.001261428 0.000248633 14 1 -0.001206935 0.000015146 0.000138462 15 6 -0.000379131 -0.002351629 -0.011562880 16 6 0.044834277 0.022308205 0.014097744 17 6 0.025590899 -0.004433619 0.028333896 18 6 -0.005254941 -0.000424458 -0.006799990 19 8 0.000789707 -0.000760511 0.002432784 20 1 -0.030582657 -0.005623845 -0.008395564 21 1 -0.020821942 -0.005233572 -0.010621568 22 8 0.018597094 -0.008323781 0.003676277 23 8 0.008979714 0.003788375 -0.001395934 ------------------------------------------------------------------- Cartesian Forces: Max 0.051404198 RMS 0.014124230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021953189 RMS 0.005831926 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03954 -0.00417 0.00106 0.00166 0.00589 Eigenvalues --- 0.00975 0.01219 0.01305 0.01513 0.01920 Eigenvalues --- 0.02107 0.02461 0.02590 0.02907 0.03136 Eigenvalues --- 0.03473 0.03630 0.03832 0.03953 0.04083 Eigenvalues --- 0.04350 0.04880 0.05177 0.05362 0.06233 Eigenvalues --- 0.06639 0.06986 0.07573 0.08374 0.09018 Eigenvalues --- 0.10099 0.10475 0.11968 0.12241 0.13578 Eigenvalues --- 0.14087 0.15405 0.16784 0.18609 0.19326 Eigenvalues --- 0.20437 0.22185 0.22590 0.23518 0.25576 Eigenvalues --- 0.25845 0.28724 0.29787 0.30626 0.31981 Eigenvalues --- 0.32771 0.33238 0.33826 0.34104 0.34200 Eigenvalues --- 0.34807 0.34903 0.36343 0.36426 0.50633 Eigenvalues --- 0.52536 0.93002 0.944801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D75 A42 D77 1 0.56799 0.50866 -0.16960 -0.15744 0.13950 A35 D81 D28 D76 D83 1 -0.13318 -0.12868 0.12090 -0.12011 -0.11541 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04214 -0.08385 0.01180 -0.03954 2 R2 0.00130 0.00199 0.00936 -0.00417 3 R3 0.01339 0.00770 -0.02178 0.00106 4 R4 -0.57327 0.56799 -0.01328 0.00166 5 R5 0.03393 -0.06538 0.02049 0.00589 6 R6 0.00120 0.00075 -0.01133 0.00975 7 R7 0.00039 -0.02874 -0.00099 0.01219 8 R8 -0.50962 0.50866 0.00889 0.01305 9 R9 -0.04620 0.07166 -0.02133 0.01513 10 R10 0.00025 0.00165 0.00200 0.01920 11 R11 -0.00023 0.00076 0.00014 0.02107 12 R12 -0.01001 0.00617 -0.00894 0.02461 13 R13 -0.00098 -0.00023 0.00171 0.02590 14 R14 0.02324 0.00333 -0.00077 0.02907 15 R15 -0.31679 0.08550 -0.00155 0.03136 16 R16 -0.00069 -0.00139 -0.00112 0.03473 17 R17 -0.00007 0.00122 -0.00359 0.03630 18 R18 0.00477 -0.02600 -0.00723 0.03832 19 R19 0.01188 0.00565 0.00302 0.03953 20 R20 -0.00041 0.00223 -0.00297 0.04083 21 R21 0.03859 -0.09644 -0.00431 0.04350 22 R22 -0.00167 -0.01194 -0.00436 0.04880 23 R23 -0.00030 -0.02432 -0.00488 0.05177 24 R24 0.00348 0.00009 -0.00902 0.05362 25 R25 0.00199 0.01178 -0.01298 0.06233 26 R26 -0.00104 -0.00026 -0.00705 0.06639 27 A1 -0.03617 0.00098 -0.00288 0.06986 28 A2 -0.00506 0.04606 0.00028 0.07573 29 A3 -0.02030 0.01181 0.01331 0.08374 30 A4 -0.01155 0.00036 0.01668 0.09018 31 A5 0.01912 0.01184 -0.00146 0.10099 32 A6 0.08961 -0.09974 0.00095 0.10475 33 A7 -0.02887 0.00920 0.00919 0.11968 34 A8 -0.01009 0.05688 -0.00060 0.12241 35 A9 -0.01670 0.00992 -0.00473 0.13578 36 A10 -0.00771 0.01420 0.01062 0.14087 37 A11 0.02653 -0.03832 -0.01601 0.15405 38 A12 0.05842 -0.08973 -0.00354 0.16784 39 A13 -0.01854 0.02090 0.00230 0.18609 40 A14 0.00287 -0.00064 -0.00118 0.19326 41 A15 0.01614 -0.02212 0.00577 0.20437 42 A16 -0.01557 -0.00423 -0.00301 0.22185 43 A17 0.00243 0.01590 -0.00323 0.22590 44 A18 0.01436 -0.01450 0.00068 0.23518 45 A19 -0.00844 0.00382 -0.00655 0.25576 46 A20 -0.00475 -0.01057 -0.00491 0.25845 47 A21 -0.00265 0.00009 -0.00169 0.28724 48 A22 0.01212 0.00222 -0.00239 0.29787 49 A23 0.00209 0.01319 0.00210 0.30626 50 A24 0.00247 -0.00963 0.00293 0.31981 51 A25 -0.04230 0.09315 -0.00101 0.32771 52 A26 -0.04078 0.01712 -0.00084 0.33238 53 A27 0.01843 -0.01295 0.00052 0.33826 54 A28 0.00461 0.00255 0.00049 0.34104 55 A29 -0.00071 -0.01299 0.00059 0.34200 56 A30 0.02328 0.00538 -0.00092 0.34807 57 A31 -0.00320 -0.00089 -0.00106 0.34903 58 A32 0.00319 -0.02056 0.00109 0.36343 59 A33 0.00134 0.00212 0.00083 0.36426 60 A34 -0.00436 0.01632 0.03650 0.50633 61 A35 0.10141 -0.13318 0.02039 0.52536 62 A36 0.00352 -0.00879 0.00797 0.93002 63 A37 -0.00737 0.03367 0.01816 0.94480 64 A38 -0.01581 0.02149 0.000001000.00000 65 A39 0.00006 0.06204 0.000001000.00000 66 A40 -0.02203 -0.01287 0.000001000.00000 67 A41 0.02793 -0.01919 0.000001000.00000 68 A42 0.11458 -0.15744 0.000001000.00000 69 A43 0.02540 0.09249 0.000001000.00000 70 A44 0.01128 0.02242 0.000001000.00000 71 A45 -0.08358 -0.03554 0.000001000.00000 72 A46 0.01824 0.03237 0.000001000.00000 73 A47 -0.00831 -0.02403 0.000001000.00000 74 A48 0.00406 0.00242 0.000001000.00000 75 A49 0.00583 0.01488 0.000001000.00000 76 A50 0.01020 -0.00250 0.000001000.00000 77 A51 0.06294 -0.03367 0.000001000.00000 78 D1 -0.01201 -0.01079 0.000001000.00000 79 D2 0.00324 -0.04543 0.000001000.00000 80 D3 0.06584 -0.07790 0.000001000.00000 81 D4 0.08109 -0.11255 0.000001000.00000 82 D5 -0.02609 0.01469 0.000001000.00000 83 D6 -0.01084 -0.01995 0.000001000.00000 84 D7 -0.08389 0.07220 0.000001000.00000 85 D8 -0.09687 0.05788 0.000001000.00000 86 D9 -0.08804 0.05092 0.000001000.00000 87 D10 -0.00006 0.00971 0.000001000.00000 88 D11 -0.01304 -0.00461 0.000001000.00000 89 D12 -0.00422 -0.01157 0.000001000.00000 90 D13 -0.06201 0.04440 0.000001000.00000 91 D14 -0.07498 0.03008 0.000001000.00000 92 D15 -0.06616 0.02312 0.000001000.00000 93 D16 0.05426 -0.01874 0.000001000.00000 94 D17 0.05119 -0.04783 0.000001000.00000 95 D18 -0.03677 0.05277 0.000001000.00000 96 D19 0.01052 -0.00390 0.000001000.00000 97 D20 0.00745 -0.03298 0.000001000.00000 98 D21 -0.08051 0.06762 0.000001000.00000 99 D22 0.03265 -0.03533 0.000001000.00000 100 D23 0.02957 -0.06442 0.000001000.00000 101 D24 -0.05839 0.03618 0.000001000.00000 102 D25 -0.00410 -0.01408 0.000001000.00000 103 D26 -0.01131 0.01233 0.000001000.00000 104 D27 -0.06609 0.09448 0.000001000.00000 105 D28 -0.07329 0.12090 0.000001000.00000 106 D29 -0.01049 0.02238 0.000001000.00000 107 D30 -0.01769 0.04879 0.000001000.00000 108 D31 0.03233 -0.06756 0.000001000.00000 109 D32 0.03964 -0.06909 0.000001000.00000 110 D33 0.03797 -0.08791 0.000001000.00000 111 D34 -0.03580 0.03247 0.000001000.00000 112 D35 -0.02849 0.03094 0.000001000.00000 113 D36 -0.03016 0.01212 0.000001000.00000 114 D37 0.02136 -0.05177 0.000001000.00000 115 D38 0.02867 -0.05330 0.000001000.00000 116 D39 0.02700 -0.07212 0.000001000.00000 117 D40 0.02133 -0.01345 0.000001000.00000 118 D41 0.01157 -0.00260 0.000001000.00000 119 D42 0.09179 -0.03351 0.000001000.00000 120 D43 0.04683 -0.00897 0.000001000.00000 121 D44 0.03706 0.00188 0.000001000.00000 122 D45 0.11728 -0.02903 0.000001000.00000 123 D46 0.03270 0.00950 0.000001000.00000 124 D47 0.02293 0.02035 0.000001000.00000 125 D48 0.10315 -0.01056 0.000001000.00000 126 D49 0.01959 -0.02086 0.000001000.00000 127 D50 0.00523 0.01153 0.000001000.00000 128 D51 0.02607 -0.04593 0.000001000.00000 129 D52 0.01171 -0.01354 0.000001000.00000 130 D53 0.03842 -0.05133 0.000001000.00000 131 D54 0.04133 -0.04197 0.000001000.00000 132 D55 0.03048 -0.03871 0.000001000.00000 133 D56 0.03380 0.00035 0.000001000.00000 134 D57 0.03735 0.01427 0.000001000.00000 135 D58 0.02752 0.02006 0.000001000.00000 136 D59 0.04511 -0.01455 0.000001000.00000 137 D60 0.04866 -0.00063 0.000001000.00000 138 D61 0.03883 0.00516 0.000001000.00000 139 D62 0.02776 -0.01940 0.000001000.00000 140 D63 0.03131 -0.00548 0.000001000.00000 141 D64 0.02147 0.00031 0.000001000.00000 142 D65 0.08583 -0.02519 0.000001000.00000 143 D66 -0.03265 0.04775 0.000001000.00000 144 D67 -0.00297 0.00407 0.000001000.00000 145 D68 -0.04212 0.04667 0.000001000.00000 146 D69 -0.03774 0.11254 0.000001000.00000 147 D70 -0.00806 0.06886 0.000001000.00000 148 D71 -0.04722 0.11146 0.000001000.00000 149 D72 -0.00253 0.02530 0.000001000.00000 150 D73 0.00239 -0.03592 0.000001000.00000 151 D74 -0.01558 0.00010 0.000001000.00000 152 D75 0.11257 -0.16960 0.000001000.00000 153 D76 0.04510 -0.12011 0.000001000.00000 154 D77 -0.12121 0.13950 0.000001000.00000 155 D78 0.00694 -0.03019 0.000001000.00000 156 D79 -0.06053 0.01929 0.000001000.00000 157 D80 -0.08880 0.04102 0.000001000.00000 158 D81 0.03935 -0.12868 0.000001000.00000 159 D82 -0.02812 -0.07919 0.000001000.00000 160 D83 0.11020 -0.11541 0.000001000.00000 161 D84 0.06972 -0.03481 0.000001000.00000 162 D85 0.05221 -0.03449 0.000001000.00000 163 D86 0.06949 -0.10644 0.000001000.00000 164 D87 -0.00907 0.04618 0.000001000.00000 165 D88 0.00821 -0.02577 0.000001000.00000 166 D89 0.08853 0.03785 0.000001000.00000 167 D90 0.10581 -0.03411 0.000001000.00000 168 D91 0.00710 -0.04277 0.000001000.00000 169 D92 -0.00851 0.02306 0.000001000.00000 RFO step: Lambda0=3.251280709D-03 Lambda=-4.88269365D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.05452871 RMS(Int)= 0.00224859 Iteration 2 RMS(Cart)= 0.00211684 RMS(Int)= 0.00142783 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00142783 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00142783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60833 -0.00742 0.00000 0.01081 0.01047 2.61879 R2 2.05805 -0.00086 0.00000 -0.00079 -0.00079 2.05726 R3 2.88146 -0.00086 0.00000 -0.00849 -0.00853 2.87293 R4 5.43459 0.01145 0.00000 -0.16178 -0.16208 5.27250 R5 2.63102 -0.00763 0.00000 -0.01844 -0.01843 2.61259 R6 2.05872 -0.00155 0.00000 -0.00177 -0.00177 2.05695 R7 2.91139 -0.00601 0.00000 -0.01125 -0.01107 2.90032 R8 4.69560 0.02195 0.00000 0.13447 0.13481 4.83041 R9 2.67685 0.01483 0.00000 0.01360 0.01324 2.69009 R10 2.05040 -0.00009 0.00000 0.00042 0.00042 2.05082 R11 2.05360 0.00028 0.00000 -0.00040 -0.00040 2.05319 R12 2.06488 -0.00098 0.00000 -0.00092 -0.00123 2.06365 R13 2.07057 0.00038 0.00000 0.00152 0.00152 2.07209 R14 2.93438 0.00117 0.00000 0.00017 0.00086 2.93524 R15 6.98691 -0.00568 0.00000 0.00545 0.00555 6.99246 R16 2.07148 0.00034 0.00000 0.00053 0.00053 2.07200 R17 2.07031 -0.00022 0.00000 -0.00015 -0.00015 2.07016 R18 2.86747 0.00044 0.00000 -0.01545 -0.01586 2.85161 R19 2.61078 0.00191 0.00000 0.01432 0.01320 2.62397 R20 2.26578 0.01103 0.00000 -0.00035 -0.00035 2.26543 R21 2.61616 -0.00630 0.00000 0.00727 0.00782 2.62398 R22 2.07579 -0.00190 0.00000 -0.00050 -0.00044 2.07535 R23 2.84146 -0.00436 0.00000 0.01146 0.01238 2.85384 R24 2.05304 -0.00050 0.00000 -0.00083 -0.00083 2.05220 R25 2.64054 0.00232 0.00000 -0.01594 -0.01625 2.62428 R26 2.26990 0.00513 0.00000 -0.00039 -0.00039 2.26951 A1 2.07678 0.00200 0.00000 -0.00030 -0.00143 2.07535 A2 2.00718 0.00411 0.00000 0.01970 0.01936 2.02654 A3 1.84948 -0.00528 0.00000 -0.02759 -0.02838 1.82110 A4 1.98389 0.00063 0.00000 0.00653 0.00712 1.99101 A5 1.84981 -0.00135 0.00000 -0.02909 -0.02918 1.82062 A6 1.62122 -0.00324 0.00000 0.02403 0.02454 1.64576 A7 2.06642 0.00229 0.00000 0.01788 0.01667 2.08309 A8 1.98676 0.00331 0.00000 0.02792 0.02671 2.01347 A9 1.89505 -0.00645 0.00000 -0.05664 -0.05565 1.83941 A10 1.98454 0.00049 0.00000 0.00615 0.00552 1.99005 A11 1.68739 -0.00115 0.00000 0.00171 0.00182 1.68921 A12 1.79184 -0.00091 0.00000 -0.01754 -0.01769 1.77415 A13 2.05045 0.00284 0.00000 -0.00096 -0.00084 2.04961 A14 2.12421 -0.00166 0.00000 0.00203 0.00189 2.12610 A15 2.10548 -0.00135 0.00000 -0.00235 -0.00250 2.10298 A16 2.06397 -0.00247 0.00000 0.00459 0.00435 2.06832 A17 2.12061 0.00081 0.00000 -0.00745 -0.00736 2.11326 A18 2.09458 0.00156 0.00000 0.00169 0.00172 2.09631 A19 1.95046 0.00048 0.00000 0.00537 0.00484 1.95531 A20 1.86447 -0.00191 0.00000 -0.01150 -0.01150 1.85298 A21 1.95967 0.00148 0.00000 0.00994 0.01029 1.96996 A22 1.84729 -0.00069 0.00000 -0.00338 -0.00321 1.84407 A23 1.91379 0.00064 0.00000 -0.00174 -0.00170 1.91209 A24 1.92426 -0.00021 0.00000 0.00026 0.00014 1.92440 A25 1.67754 0.00187 0.00000 0.00472 0.00420 1.68174 A26 1.95732 0.00227 0.00000 -0.00026 -0.00112 1.95620 A27 1.86218 -0.00277 0.00000 -0.00442 -0.00439 1.85779 A28 1.92909 0.00108 0.00000 0.00461 0.00509 1.93417 A29 1.92400 -0.00038 0.00000 -0.00175 -0.00153 1.92247 A30 1.92933 -0.00041 0.00000 0.00373 0.00398 1.93331 A31 1.85821 0.00001 0.00000 -0.00234 -0.00246 1.85575 A32 1.89976 -0.00149 0.00000 -0.00004 -0.00061 1.89914 A33 2.23456 0.00516 0.00000 0.01274 0.01302 2.24758 A34 2.14828 -0.00386 0.00000 -0.01294 -0.01267 2.13561 A35 1.24069 0.02028 0.00000 0.03162 0.03244 1.27313 A36 1.89706 -0.00463 0.00000 -0.04123 -0.04196 1.85510 A37 2.19710 -0.00807 0.00000 -0.01729 -0.01779 2.17931 A38 1.85463 -0.00069 0.00000 0.00867 0.00990 1.86453 A39 1.88874 -0.00878 0.00000 -0.00705 -0.00812 1.88062 A40 2.13033 0.00838 0.00000 0.04001 0.03958 2.16991 A41 1.73145 0.00551 0.00000 0.04963 0.04993 1.78139 A42 1.10537 0.01544 0.00000 0.09449 0.09693 1.20230 A43 2.18671 -0.00869 0.00000 -0.12267 -0.12535 2.06136 A44 1.87641 0.00475 0.00000 -0.01244 -0.01587 1.86055 A45 2.28808 -0.00180 0.00000 0.02402 0.01928 2.30736 A46 1.91876 -0.00452 0.00000 0.01349 0.02103 1.93979 A47 1.88942 -0.00277 0.00000 0.01030 0.01157 1.90100 A48 2.26281 0.00165 0.00000 -0.00881 -0.00966 2.25315 A49 2.12599 0.00037 0.00000 0.00141 0.00056 2.12655 A50 1.90232 0.00014 0.00000 -0.00369 -0.00439 1.89793 A51 0.92456 0.00878 0.00000 0.04358 0.04329 0.96785 D1 -3.05250 0.00048 0.00000 0.00247 0.00299 -3.04951 D2 -0.00719 -0.00071 0.00000 -0.01140 -0.01116 -0.01835 D3 0.78912 -0.00922 0.00000 -0.03670 -0.03653 0.75259 D4 -2.44875 -0.01041 0.00000 -0.05056 -0.05068 -2.49943 D5 -0.97415 -0.00420 0.00000 -0.05765 -0.05707 -1.03122 D6 2.07116 -0.00539 0.00000 -0.07152 -0.07122 1.99994 D7 -0.70565 0.00691 0.00000 0.03535 0.03551 -0.67013 D8 1.40261 0.00598 0.00000 0.03015 0.03013 1.43274 D9 -2.86714 0.00500 0.00000 0.02727 0.02735 -2.83979 D10 3.09867 -0.00272 0.00000 0.00142 0.00167 3.10034 D11 -1.07625 -0.00366 0.00000 -0.00377 -0.00371 -1.07997 D12 0.93718 -0.00464 0.00000 -0.00666 -0.00649 0.93069 D13 1.19876 0.00020 0.00000 0.02086 0.02072 1.21948 D14 -2.97616 -0.00073 0.00000 0.01566 0.01533 -2.96083 D15 -0.96273 -0.00172 0.00000 0.01278 0.01256 -0.95017 D16 0.76265 0.00252 0.00000 0.04708 0.04693 0.80959 D17 -1.07085 -0.00068 0.00000 0.08156 0.07689 -0.99396 D18 -2.75390 -0.00864 0.00000 -0.05009 -0.04507 -2.79897 D19 2.98494 0.00106 0.00000 0.01395 0.01440 2.99934 D20 1.15143 -0.00214 0.00000 0.04843 0.04437 1.19580 D21 -0.53161 -0.01010 0.00000 -0.08323 -0.07760 -0.60921 D22 -1.28009 0.00036 0.00000 0.02346 0.02418 -1.25591 D23 -3.11360 -0.00284 0.00000 0.05793 0.05414 -3.05946 D24 1.48654 -0.01080 0.00000 -0.07372 -0.06782 1.41871 D25 3.10905 -0.00152 0.00000 -0.02771 -0.02839 3.08066 D26 0.05076 0.00097 0.00000 -0.01003 -0.01043 0.04033 D27 -0.77256 0.00643 0.00000 0.04086 0.04104 -0.73152 D28 2.45234 0.00891 0.00000 0.05853 0.05900 2.51134 D29 1.21122 0.00311 0.00000 -0.00070 -0.00121 1.21001 D30 -1.84707 0.00559 0.00000 0.01698 0.01675 -1.83032 D31 2.92752 -0.00383 0.00000 -0.02439 -0.02459 2.90292 D32 -1.34289 -0.00552 0.00000 -0.03235 -0.03263 -1.37552 D33 0.76859 -0.00616 0.00000 -0.03366 -0.03395 0.73464 D34 -0.91880 0.00444 0.00000 0.04539 0.04532 -0.87348 D35 1.09397 0.00275 0.00000 0.03744 0.03729 1.13126 D36 -3.07773 0.00212 0.00000 0.03613 0.03596 -3.04177 D37 0.88293 0.00283 0.00000 0.04057 0.04026 0.92319 D38 2.89571 0.00115 0.00000 0.03261 0.03222 2.92793 D39 -1.27599 0.00051 0.00000 0.03130 0.03090 -1.24509 D40 0.62398 0.00399 0.00000 0.04961 0.04953 0.67351 D41 -1.14468 -0.00216 0.00000 0.01978 0.01956 -1.12511 D42 2.35544 0.00857 0.00000 0.06615 0.06472 2.42016 D43 -1.52264 0.00430 0.00000 0.04914 0.04928 -1.47337 D44 2.99188 -0.00186 0.00000 0.01931 0.01931 3.01119 D45 0.20882 0.00887 0.00000 0.06569 0.06446 0.27328 D46 2.73281 0.00435 0.00000 0.04636 0.04715 2.77995 D47 0.96415 -0.00180 0.00000 0.01654 0.01718 0.98133 D48 -1.81892 0.00892 0.00000 0.06291 0.06233 -1.75658 D49 -0.02006 0.00085 0.00000 -0.00275 -0.00277 -0.02283 D50 -3.06685 0.00206 0.00000 0.01143 0.01176 -3.05509 D51 3.03917 -0.00163 0.00000 -0.02001 -0.02026 3.01891 D52 -0.00762 -0.00041 0.00000 -0.00583 -0.00573 -0.01335 D53 -0.50346 -0.00305 0.00000 -0.04699 -0.04773 -0.55119 D54 -2.52674 -0.00061 0.00000 -0.03407 -0.03463 -2.56137 D55 1.68111 -0.00031 0.00000 -0.03156 -0.03211 1.64900 D56 -0.04884 -0.00125 0.00000 0.00392 0.00342 -0.04542 D57 -2.12098 0.00102 0.00000 0.01081 0.01066 -2.11032 D58 2.11252 0.00150 0.00000 0.01249 0.01220 2.12472 D59 -2.22810 -0.00342 0.00000 -0.00892 -0.00912 -2.23722 D60 1.98294 -0.00115 0.00000 -0.00203 -0.00188 1.98106 D61 -0.06674 -0.00067 0.00000 -0.00035 -0.00034 -0.06709 D62 2.02789 -0.00284 0.00000 -0.00395 -0.00432 2.02357 D63 -0.04426 -0.00057 0.00000 0.00294 0.00292 -0.04134 D64 -2.09394 -0.00009 0.00000 0.00462 0.00446 -2.08948 D65 -0.51369 -0.00085 0.00000 0.04446 0.04509 -0.46860 D66 -1.83515 0.00157 0.00000 -0.00414 -0.00418 -1.83933 D67 -0.00860 0.00107 0.00000 -0.04429 -0.04454 -0.05315 D68 2.30736 0.00502 0.00000 0.00758 0.00755 2.31490 D69 1.34297 0.00743 0.00000 0.00341 0.00347 1.34644 D70 -3.11367 0.00693 0.00000 -0.03674 -0.03689 3.13262 D71 -0.79771 0.01088 0.00000 0.01513 0.01520 -0.78252 D72 0.04609 -0.00019 0.00000 0.00665 0.00660 0.05269 D73 -3.12984 -0.00547 0.00000 0.00019 0.00017 -3.12967 D74 0.14948 0.00126 0.00000 -0.02338 -0.02451 0.12497 D75 1.28063 0.01910 0.00000 0.08887 0.08874 1.36937 D76 -2.58421 0.01550 0.00000 0.12988 0.13332 -2.45088 D77 -1.16061 -0.01940 0.00000 -0.05107 -0.05227 -1.21288 D78 -0.02947 -0.00156 0.00000 0.06119 0.06098 0.03151 D79 2.38888 -0.00517 0.00000 0.10220 0.10557 2.49445 D80 2.94899 -0.01288 0.00000 -0.08083 -0.08335 2.86564 D81 -2.20304 0.00496 0.00000 0.03143 0.02989 -2.17315 D82 0.21530 0.00136 0.00000 0.07244 0.07448 0.28978 D83 2.21238 0.00879 0.00000 -0.01594 -0.01517 2.19721 D84 -1.91287 0.00609 0.00000 0.02213 0.02469 -1.88818 D85 1.65855 0.01016 0.00000 0.03250 0.03033 1.68887 D86 -1.59039 0.00203 0.00000 0.06402 0.06184 -1.52855 D87 0.05849 0.00147 0.00000 -0.05958 -0.05940 -0.00091 D88 3.09274 -0.00666 0.00000 -0.02807 -0.02789 3.06485 D89 -2.52386 0.00398 0.00000 -0.09871 -0.09668 -2.62054 D90 0.51038 -0.00415 0.00000 -0.06719 -0.06517 0.44522 D91 -0.06407 -0.00065 0.00000 0.03076 0.03095 -0.03312 D92 -3.10843 0.00660 0.00000 0.00304 0.00300 -3.10544 Item Value Threshold Converged? Maximum Force 0.021953 0.000450 NO RMS Force 0.005832 0.000300 NO Maximum Displacement 0.289831 0.001800 NO RMS Displacement 0.054431 0.001200 NO Predicted change in Energy=-2.006090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327738 1.389086 0.197559 2 6 0 -1.300731 -1.331014 0.296483 3 6 0 -1.059605 -0.644179 1.471852 4 6 0 -1.088985 0.778045 1.418248 5 1 0 -1.265800 2.473939 0.131030 6 1 0 -1.229523 -2.417148 0.288970 7 1 0 -0.764239 -1.154928 2.382706 8 1 0 -0.826774 1.362101 2.296094 9 6 0 -2.438929 -0.773508 -0.569107 10 1 0 -2.430771 -1.193933 -1.576935 11 1 0 -3.371178 -1.123451 -0.110011 12 6 0 -2.429669 0.777473 -0.652708 13 1 0 -3.375409 1.181846 -0.272871 14 1 0 -2.348429 1.109950 -1.693353 15 6 0 1.242297 -1.053255 0.231493 16 6 0 0.737225 -0.884553 -1.180435 17 6 0 0.734502 0.478306 -1.446289 18 6 0 1.281345 1.159339 -0.214293 19 8 0 1.587792 0.193630 0.735452 20 1 0 1.235720 -1.636660 -1.806484 21 1 0 0.963532 1.047185 -2.342545 22 8 0 1.393034 -2.063347 0.859302 23 8 0 1.519506 2.322680 -0.034711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722033 0.000000 3 C 2.414515 1.382525 0.000000 4 C 1.385805 2.398191 1.423536 0.000000 5 H 1.088654 3.808709 3.400438 2.136411 0.000000 6 H 3.808599 1.088492 2.138107 3.391795 4.893771 7 H 3.400648 2.161285 1.085247 2.184496 4.300033 8 H 2.157671 3.387617 2.181454 1.086504 2.473142 9 C 2.549380 1.534782 2.466733 2.859938 3.523115 10 H 3.322273 2.192140 3.387835 3.828865 4.210414 11 H 3.253166 2.120158 2.841717 3.340608 4.175156 12 C 1.520288 2.573166 2.900332 2.467041 2.201553 13 H 2.111210 3.308008 3.426568 2.872398 2.506609 14 H 2.166858 3.318949 3.841426 3.373191 2.522088 15 C 3.545598 2.558977 2.646618 3.193261 4.329174 16 C 3.366359 2.556145 3.212631 3.585027 4.124502 17 C 2.790088 3.233120 3.604766 3.408888 3.236000 18 C 2.651363 3.623516 3.402324 2.903281 2.887105 19 O 3.196680 3.295572 2.872789 2.823629 3.702449 20 H 4.443270 3.308998 4.123229 4.651231 5.187349 21 H 3.437869 4.212741 4.637178 4.292880 3.622723 22 O 4.445200 2.847709 2.899085 3.813967 5.309119 23 O 3.005387 4.627408 4.209964 3.361728 2.794331 6 7 8 9 10 6 H 0.000000 7 H 2.488657 0.000000 8 H 4.298078 2.519295 0.000000 9 C 2.213710 3.415153 3.920364 0.000000 10 H 2.533941 4.296231 4.909834 1.092035 0.000000 11 H 2.533678 3.607043 4.294333 1.096502 1.743903 12 C 3.540158 3.965044 3.406831 1.553260 2.177301 13 H 4.227677 4.396682 3.623205 2.188187 2.870061 14 H 4.197854 4.924793 4.277231 2.195344 2.308292 15 C 2.823721 2.943508 3.791777 3.777651 4.096539 16 C 2.894149 3.876012 4.424907 3.236357 3.207667 17 C 3.905403 4.424351 4.150194 3.522379 3.582234 18 C 4.398749 4.035424 3.284406 4.207403 4.601575 19 O 3.866881 3.172397 3.103394 4.341856 4.839557 20 H 3.328289 4.667035 5.484305 3.972301 3.700250 21 H 4.871957 5.492039 4.982102 4.246969 4.138848 22 O 2.707076 2.792814 4.327310 4.288121 4.616559 23 O 5.488889 4.811773 3.443893 5.053828 5.509058 11 12 13 14 15 11 H 0.000000 12 C 2.189628 0.000000 13 H 2.311046 1.096457 0.000000 14 H 2.922511 1.095483 1.754317 0.000000 15 C 4.626629 4.197227 5.154926 4.612787 0.000000 16 C 4.252276 3.615251 4.691208 3.709769 1.509006 17 C 4.605200 3.275859 4.331656 3.156655 2.327765 18 C 5.183433 3.756283 4.657177 3.919862 2.257393 19 O 5.200085 4.290438 5.160102 4.715143 1.388547 20 H 4.936082 4.538096 5.617691 4.516944 2.119848 21 H 5.337188 3.800277 4.809167 3.375570 3.333952 22 O 4.951837 4.996949 5.878022 5.530317 1.198813 23 O 5.983334 4.285508 5.031741 4.379809 3.397742 16 17 18 19 20 16 C 0.000000 17 C 1.388550 0.000000 18 C 2.325294 1.510185 0.000000 19 O 2.357237 2.359903 1.388711 0.000000 20 H 1.098226 2.203189 3.217883 3.152041 0.000000 21 H 2.265684 1.085980 2.154772 3.254585 2.750359 22 O 2.445439 3.494198 3.398645 2.268747 2.704298 23 O 3.494423 2.451633 1.200972 2.265098 4.346964 21 22 23 21 H 0.000000 22 O 4.484608 0.000000 23 O 2.694827 4.478001 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 -1.122335 -1.373911 -0.421393 2 6 0 -1.254143 1.310155 0.012057 3 6 0 -0.950315 0.881265 -1.266660 4 6 0 -0.896663 -0.523313 -1.491912 5 1 0 -0.997718 -2.445764 -0.565510 6 1 0 -1.247370 2.375953 0.233062 7 1 0 -0.668173 1.575969 -2.051226 8 1 0 -0.583582 -0.908782 -2.458289 9 6 0 -2.373857 0.532899 0.717513 10 1 0 -2.409926 0.747312 1.787684 11 1 0 -3.316147 0.915067 0.307205 12 6 0 -2.274612 -1.001534 0.497775 13 1 0 -3.187337 -1.374178 0.017893 14 1 0 -2.193899 -1.526751 1.455749 15 6 0 1.299130 1.163201 0.099025 16 6 0 0.777850 0.693758 1.435060 17 6 0 0.850519 -0.692881 1.430265 18 6 0 1.460221 -1.088425 0.106457 19 8 0 1.727297 0.059950 -0.627319 20 1 0 1.218921 1.334351 2.210430 21 1 0 1.095475 -1.413232 2.205147 22 8 0 1.401986 2.283457 -0.315221 23 8 0 1.770089 -2.179311 -0.288868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1509287 0.9114965 0.7120641 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.8908260884 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.10D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.004734 0.014700 0.009815 Ang= 2.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.619516432 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036429670 0.008748309 0.023612947 2 6 -0.043033096 -0.011345877 0.012823116 3 6 -0.006535319 -0.003921869 -0.009797867 4 6 -0.001338608 0.009841835 -0.012017440 5 1 0.007191635 -0.000935544 -0.001089788 6 1 0.006110826 0.001231893 -0.000134716 7 1 0.008567881 0.000734752 -0.002478451 8 1 0.008984202 -0.000534219 -0.002134307 9 6 0.012309032 0.001925174 -0.008031978 10 1 0.002254867 -0.002715589 -0.001156598 11 1 0.000365253 -0.000322719 0.001055021 12 6 0.012820113 -0.003944869 -0.009890290 13 1 -0.000060751 0.000945339 -0.000054775 14 1 -0.000747209 -0.000067343 0.000030688 15 6 0.000529985 0.000333685 -0.006721203 16 6 0.039635020 0.022596339 0.009436025 17 6 0.027777418 -0.009606217 0.029879487 18 6 -0.008890325 0.002328392 -0.008848277 19 8 -0.001993175 -0.002420325 0.001758109 20 1 -0.030927531 -0.003597773 -0.009057321 21 1 -0.018015430 -0.006172936 -0.007331049 22 8 0.013529979 -0.007047177 0.001556507 23 8 0.007894903 0.003946738 -0.001407840 ------------------------------------------------------------------- Cartesian Forces: Max 0.043033096 RMS 0.012744517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015937509 RMS 0.004753332 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03698 -0.00075 0.00116 0.00185 0.00928 Eigenvalues --- 0.01064 0.01222 0.01369 0.01572 0.01943 Eigenvalues --- 0.02116 0.02442 0.02584 0.02920 0.03140 Eigenvalues --- 0.03466 0.03611 0.03814 0.03935 0.04073 Eigenvalues --- 0.04357 0.04862 0.05139 0.05377 0.06181 Eigenvalues --- 0.06627 0.06942 0.07547 0.08337 0.08929 Eigenvalues --- 0.10073 0.10457 0.11981 0.12194 0.13538 Eigenvalues --- 0.14236 0.15523 0.16780 0.18570 0.19328 Eigenvalues --- 0.20407 0.22420 0.22583 0.23492 0.25580 Eigenvalues --- 0.25830 0.28759 0.29813 0.30607 0.31971 Eigenvalues --- 0.32733 0.33235 0.33826 0.34104 0.34207 Eigenvalues --- 0.34806 0.34900 0.36343 0.36425 0.50238 Eigenvalues --- 0.52482 0.93000 0.944761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D75 D28 D77 1 0.56496 0.53146 -0.15066 0.13819 0.13736 A42 A35 D83 D4 D81 1 -0.13672 -0.13485 -0.13002 -0.12324 -0.11991 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04044 -0.06954 0.01539 -0.03698 2 R2 0.00144 0.00202 -0.01149 -0.00075 3 R3 0.01665 0.00277 -0.01611 0.00116 4 R4 -0.55219 0.53146 -0.00446 0.00185 5 R5 0.03902 -0.06955 -0.00473 0.00928 6 R6 0.00149 0.00037 -0.01501 0.01064 7 R7 0.00164 -0.02972 -0.00083 0.01222 8 R8 -0.53015 0.56496 -0.00265 0.01369 9 R9 -0.04728 0.07345 0.02831 0.01572 10 R10 0.00020 0.00190 -0.00521 0.01943 11 R11 -0.00017 0.00058 0.00434 0.02116 12 R12 -0.00770 0.00565 -0.00762 0.02442 13 R13 -0.00120 0.00017 0.00155 0.02584 14 R14 0.02273 0.00216 0.00231 0.02920 15 R15 -0.32584 0.09511 0.00069 0.03140 16 R16 -0.00078 -0.00138 -0.00013 0.03466 17 R17 -0.00003 0.00136 -0.00290 0.03611 18 R18 0.00605 -0.03216 -0.00578 0.03814 19 R19 0.00849 0.01328 0.00280 0.03935 20 R20 -0.00037 0.00143 -0.00338 0.04073 21 R21 0.04015 -0.08582 -0.00229 0.04357 22 R22 -0.00184 -0.01200 -0.00346 0.04862 23 R23 -0.00057 -0.01706 -0.00413 0.05139 24 R24 0.00364 -0.00034 -0.00754 0.05377 25 R25 0.00461 0.00246 -0.01027 0.06181 26 R26 -0.00100 -0.00085 -0.00505 0.06627 27 A1 -0.03455 -0.00271 0.00185 0.06942 28 A2 -0.00665 0.04820 -0.00064 0.07547 29 A3 -0.01773 0.01292 0.01144 0.08337 30 A4 -0.01172 0.00171 0.01182 0.08929 31 A5 0.02345 0.00227 -0.00120 0.10073 32 A6 0.08451 -0.09272 0.00082 0.10457 33 A7 -0.03036 0.01131 0.00727 0.11981 34 A8 -0.01193 0.06216 -0.00089 0.12194 35 A9 -0.00813 0.00183 -0.00365 0.13538 36 A10 -0.00603 0.01008 0.00898 0.14236 37 A11 0.02674 -0.03900 -0.01577 0.15523 38 A12 0.05889 -0.09785 -0.00443 0.16780 39 A13 -0.01654 0.01587 0.00232 0.18570 40 A14 0.00163 0.00188 -0.00240 0.19328 41 A15 0.01574 -0.02042 0.00404 0.20407 42 A16 -0.01680 -0.00309 0.00319 0.22420 43 A17 0.00391 0.01232 -0.00117 0.22583 44 A18 0.01451 -0.01288 0.00184 0.23492 45 A19 -0.00772 0.00444 -0.00689 0.25580 46 A20 -0.00263 -0.01538 -0.00388 0.25830 47 A21 -0.00589 0.00534 -0.00314 0.28759 48 A22 0.01225 0.00306 -0.00410 0.29813 49 A23 0.00218 0.01035 0.00170 0.30607 50 A24 0.00306 -0.00918 0.00169 0.31971 51 A25 -0.04246 0.09877 -0.00069 0.32733 52 A26 -0.03728 0.01230 -0.00083 0.33235 53 A27 0.01794 -0.01144 0.00031 0.33826 54 A28 0.00299 0.00397 0.00056 0.34104 55 A29 -0.00055 -0.01268 -0.00064 0.34207 56 A30 0.02080 0.00819 -0.00036 0.34806 57 A31 -0.00229 -0.00220 -0.00063 0.34900 58 A32 0.00199 -0.01828 0.00062 0.36343 59 A33 0.00009 0.00514 0.00064 0.36425 60 A34 -0.00183 0.01046 0.02330 0.50238 61 A35 0.09680 -0.13485 0.01145 0.52482 62 A36 0.00894 -0.02201 0.00490 0.93000 63 A37 -0.00351 0.03330 0.01367 0.94476 64 A38 -0.01351 0.02105 0.000001000.00000 65 A39 0.00369 0.06212 0.000001000.00000 66 A40 -0.03279 -0.00164 0.000001000.00000 67 A41 0.02231 -0.00822 0.000001000.00000 68 A42 0.10338 -0.13672 0.000001000.00000 69 A43 0.03655 0.05240 0.000001000.00000 70 A44 0.00826 0.01902 0.000001000.00000 71 A45 -0.08978 -0.01508 0.000001000.00000 72 A46 0.02354 0.02776 0.000001000.00000 73 A47 -0.00741 -0.02069 0.000001000.00000 74 A48 0.00401 -0.00126 0.000001000.00000 75 A49 0.00424 0.01828 0.000001000.00000 76 A50 0.01091 -0.00240 0.000001000.00000 77 A51 0.05527 -0.02454 0.000001000.00000 78 D1 -0.01351 -0.01163 0.000001000.00000 79 D2 0.00411 -0.05029 0.000001000.00000 80 D3 0.07101 -0.08457 0.000001000.00000 81 D4 0.08863 -0.12324 0.000001000.00000 82 D5 -0.01579 -0.00074 0.000001000.00000 83 D6 0.00183 -0.03940 0.000001000.00000 84 D7 -0.08970 0.07991 0.000001000.00000 85 D8 -0.10048 0.06415 0.000001000.00000 86 D9 -0.09164 0.05715 0.000001000.00000 87 D10 -0.00049 0.01325 0.000001000.00000 88 D11 -0.01127 -0.00251 0.000001000.00000 89 D12 -0.00244 -0.00950 0.000001000.00000 90 D13 -0.06579 0.05607 0.000001000.00000 91 D14 -0.07656 0.04031 0.000001000.00000 92 D15 -0.06773 0.03332 0.000001000.00000 93 D16 0.04731 -0.00601 0.000001000.00000 94 D17 0.03286 -0.01187 0.000001000.00000 95 D18 -0.03196 0.03238 0.000001000.00000 96 D19 0.01059 -0.00159 0.000001000.00000 97 D20 -0.00385 -0.00744 0.000001000.00000 98 D21 -0.06867 0.03681 0.000001000.00000 99 D22 0.03032 -0.02910 0.000001000.00000 100 D23 0.01587 -0.03496 0.000001000.00000 101 D24 -0.04895 0.00929 0.000001000.00000 102 D25 0.00078 -0.02181 0.000001000.00000 103 D26 -0.00946 0.00932 0.000001000.00000 104 D27 -0.07309 0.10706 0.000001000.00000 105 D28 -0.08333 0.13819 0.000001000.00000 106 D29 -0.01280 0.01997 0.000001000.00000 107 D30 -0.02303 0.05110 0.000001000.00000 108 D31 0.03581 -0.07549 0.000001000.00000 109 D32 0.04498 -0.07852 0.000001000.00000 110 D33 0.04354 -0.09693 0.000001000.00000 111 D34 -0.04337 0.04555 0.000001000.00000 112 D35 -0.03420 0.04252 0.000001000.00000 113 D36 -0.03564 0.02410 0.000001000.00000 114 D37 0.01492 -0.04510 0.000001000.00000 115 D38 0.02409 -0.04813 0.000001000.00000 116 D39 0.02265 -0.06654 0.000001000.00000 117 D40 0.01581 0.00038 0.000001000.00000 118 D41 0.01033 0.00326 0.000001000.00000 119 D42 0.08424 -0.01733 0.000001000.00000 120 D43 0.04054 0.00334 0.000001000.00000 121 D44 0.03506 0.00622 0.000001000.00000 122 D45 0.10897 -0.01438 0.000001000.00000 123 D46 0.02532 0.02700 0.000001000.00000 124 D47 0.01984 0.02987 0.000001000.00000 125 D48 0.09375 0.00928 0.000001000.00000 126 D49 0.01937 -0.02222 0.000001000.00000 127 D50 0.00259 0.01442 0.000001000.00000 128 D51 0.02864 -0.05159 0.000001000.00000 129 D52 0.01186 -0.01496 0.000001000.00000 130 D53 0.04401 -0.06796 0.000001000.00000 131 D54 0.04390 -0.05366 0.000001000.00000 132 D55 0.03231 -0.04987 0.000001000.00000 133 D56 0.03321 0.00361 0.000001000.00000 134 D57 0.03479 0.01847 0.000001000.00000 135 D58 0.02527 0.02400 0.000001000.00000 136 D59 0.04601 -0.01416 0.000001000.00000 137 D60 0.04759 0.00070 0.000001000.00000 138 D61 0.03807 0.00623 0.000001000.00000 139 D62 0.02815 -0.01862 0.000001000.00000 140 D63 0.02973 -0.00377 0.000001000.00000 141 D64 0.02021 0.00176 0.000001000.00000 142 D65 0.08017 -0.00989 0.000001000.00000 143 D66 -0.03226 0.04815 0.000001000.00000 144 D67 0.00416 -0.01341 0.000001000.00000 145 D68 -0.04593 0.04789 0.000001000.00000 146 D69 -0.03843 0.11743 0.000001000.00000 147 D70 -0.00201 0.05587 0.000001000.00000 148 D71 -0.05210 0.11716 0.000001000.00000 149 D72 -0.00376 0.02864 0.000001000.00000 150 D73 0.00199 -0.03539 0.000001000.00000 151 D74 -0.01443 -0.00736 0.000001000.00000 152 D75 0.10066 -0.15066 0.000001000.00000 153 D76 0.02131 -0.08217 0.000001000.00000 154 D77 -0.11702 0.13736 0.000001000.00000 155 D78 -0.00193 -0.00594 0.000001000.00000 156 D79 -0.08128 0.06255 0.000001000.00000 157 D80 -0.07932 0.02339 0.000001000.00000 158 D81 0.03577 -0.11991 0.000001000.00000 159 D82 -0.04357 -0.05142 0.000001000.00000 160 D83 0.11313 -0.13002 0.000001000.00000 161 D84 0.06761 -0.03306 0.000001000.00000 162 D85 0.04726 -0.02588 0.000001000.00000 163 D86 0.05999 -0.08131 0.000001000.00000 164 D87 -0.00067 0.02464 0.000001000.00000 165 D88 0.01206 -0.03079 0.000001000.00000 166 D89 0.10799 -0.01018 0.000001000.00000 167 D90 0.12071 -0.06560 0.000001000.00000 168 D91 0.00300 -0.03320 0.000001000.00000 169 D92 -0.00867 0.01827 0.000001000.00000 RFO step: Lambda0=5.567625860D-03 Lambda=-4.04431631D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.03929341 RMS(Int)= 0.00178681 Iteration 2 RMS(Cart)= 0.00122314 RMS(Int)= 0.00128042 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00128042 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61879 -0.01202 0.00000 -0.01751 -0.01840 2.60039 R2 2.05726 -0.00046 0.00000 -0.00116 -0.00116 2.05610 R3 2.87293 0.00002 0.00000 -0.00072 0.00028 2.87321 R4 5.27250 0.00800 0.00000 -0.01985 -0.01970 5.25280 R5 2.61259 -0.00477 0.00000 0.00006 -0.00011 2.61248 R6 2.05695 -0.00083 0.00000 0.00095 0.00095 2.05790 R7 2.90032 -0.00549 0.00000 -0.00881 -0.00882 2.89150 R8 4.83041 0.01594 0.00000 -0.12052 -0.11916 4.71126 R9 2.69009 0.01073 0.00000 0.00309 0.00197 2.69207 R10 2.05082 -0.00010 0.00000 -0.00081 -0.00081 2.05001 R11 2.05319 0.00015 0.00000 -0.00008 -0.00008 2.05311 R12 2.06365 -0.00023 0.00000 -0.00258 -0.00334 2.06031 R13 2.07209 0.00023 0.00000 0.00039 0.00039 2.07248 R14 2.93524 0.00048 0.00000 0.00492 0.00564 2.94088 R15 6.99246 -0.00534 0.00000 -0.19120 -0.19240 6.80006 R16 2.07200 0.00038 0.00000 0.00115 0.00115 2.07316 R17 2.07016 -0.00010 0.00000 -0.00038 -0.00038 2.06978 R18 2.85161 0.00073 0.00000 -0.00451 -0.00428 2.84733 R19 2.62397 0.00003 0.00000 -0.00197 -0.00189 2.62209 R20 2.26543 0.00845 0.00000 0.00103 0.00103 2.26645 R21 2.62398 -0.01118 0.00000 -0.01658 -0.01595 2.60803 R22 2.07535 -0.00222 0.00000 -0.00324 -0.00233 2.07302 R23 2.85384 -0.00634 0.00000 -0.01160 -0.01180 2.84204 R24 2.05220 -0.00098 0.00000 -0.00051 -0.00051 2.05170 R25 2.62428 0.00264 0.00000 0.00654 0.00635 2.63063 R26 2.26951 0.00518 0.00000 0.00037 0.00037 2.26988 A1 2.07535 0.00151 0.00000 0.01324 0.01225 2.08760 A2 2.02654 0.00384 0.00000 0.00885 0.00829 2.03483 A3 1.82110 -0.00566 0.00000 -0.04298 -0.04297 1.77813 A4 1.99101 0.00047 0.00000 0.01310 0.01290 2.00391 A5 1.82062 -0.00089 0.00000 -0.00383 -0.00359 1.81703 A6 1.64576 -0.00243 0.00000 -0.00721 -0.00713 1.63863 A7 2.08309 0.00218 0.00000 -0.00276 -0.00337 2.07973 A8 2.01347 0.00266 0.00000 0.00069 0.00054 2.01401 A9 1.83941 -0.00719 0.00000 -0.03290 -0.03313 1.80628 A10 1.99005 0.00022 0.00000 0.00686 0.00732 1.99738 A11 1.68921 -0.00059 0.00000 -0.00092 -0.00143 1.68778 A12 1.77415 0.00009 0.00000 0.02878 0.02965 1.80380 A13 2.04961 0.00235 0.00000 0.01149 0.01200 2.06161 A14 2.12610 -0.00138 0.00000 -0.00219 -0.00252 2.12359 A15 2.10298 -0.00116 0.00000 -0.01094 -0.01128 2.09170 A16 2.06832 -0.00142 0.00000 0.00090 0.00071 2.06902 A17 2.11326 0.00052 0.00000 -0.00063 -0.00054 2.11271 A18 2.09631 0.00077 0.00000 -0.00116 -0.00111 2.09520 A19 1.95531 0.00027 0.00000 0.00838 0.00866 1.96397 A20 1.85298 -0.00080 0.00000 0.00038 0.00056 1.85353 A21 1.96996 0.00003 0.00000 -0.00038 -0.00128 1.96868 A22 1.84407 -0.00066 0.00000 -0.00554 -0.00580 1.83827 A23 1.91209 0.00126 0.00000 -0.00090 -0.00049 1.91160 A24 1.92440 -0.00022 0.00000 -0.00242 -0.00211 1.92229 A25 1.68174 0.00071 0.00000 -0.01559 -0.01743 1.66431 A26 1.95620 0.00242 0.00000 0.00860 0.00880 1.96500 A27 1.85779 -0.00234 0.00000 -0.00466 -0.00480 1.85299 A28 1.93417 0.00074 0.00000 0.00113 0.00114 1.93531 A29 1.92247 -0.00032 0.00000 -0.00301 -0.00301 1.91946 A30 1.93331 -0.00080 0.00000 -0.00232 -0.00245 1.93086 A31 1.85575 0.00011 0.00000 -0.00036 -0.00033 1.85542 A32 1.89914 -0.00179 0.00000 -0.00189 -0.00166 1.89748 A33 2.24758 0.00310 0.00000 0.00413 0.00386 2.25144 A34 2.13561 -0.00143 0.00000 -0.00118 -0.00147 2.13414 A35 1.27313 0.01443 0.00000 0.07759 0.07839 1.35151 A36 1.85510 -0.00329 0.00000 0.00215 0.00076 1.85586 A37 2.17931 -0.00720 0.00000 -0.09996 -0.10163 2.07768 A38 1.86453 -0.00041 0.00000 0.00337 0.00259 1.86712 A39 1.88062 -0.00489 0.00000 0.02650 0.02998 1.91060 A40 2.16991 0.00628 0.00000 0.04090 0.03433 2.20425 A41 1.78139 0.00512 0.00000 0.00733 0.00770 1.78909 A42 1.20230 0.00968 0.00000 0.04221 0.04245 1.24475 A43 2.06136 -0.00683 0.00000 -0.02757 -0.02895 2.03241 A44 1.86055 0.00573 0.00000 0.00432 0.00483 1.86538 A45 2.30736 -0.00378 0.00000 -0.00953 -0.01076 2.29661 A46 1.93979 -0.00213 0.00000 0.01237 0.01316 1.95294 A47 1.90100 -0.00315 0.00000 -0.00193 -0.00223 1.89877 A48 2.25315 0.00197 0.00000 0.00600 0.00614 2.25929 A49 2.12655 0.00077 0.00000 -0.00330 -0.00319 2.12337 A50 1.89793 -0.00031 0.00000 -0.00257 -0.00261 1.89532 A51 0.96785 0.00809 0.00000 0.09869 0.09913 1.06698 D1 -3.04951 0.00086 0.00000 0.02161 0.02208 -3.02742 D2 -0.01835 -0.00048 0.00000 0.01239 0.01263 -0.00572 D3 0.75259 -0.00820 0.00000 -0.03673 -0.03652 0.71607 D4 -2.49943 -0.00953 0.00000 -0.04595 -0.04597 -2.54540 D5 -1.03122 -0.00360 0.00000 -0.00759 -0.00727 -1.03849 D6 1.99994 -0.00494 0.00000 -0.01681 -0.01672 1.98321 D7 -0.67013 0.00611 0.00000 0.02067 0.02069 -0.64944 D8 1.43274 0.00561 0.00000 0.01898 0.01900 1.45174 D9 -2.83979 0.00481 0.00000 0.01652 0.01650 -2.82328 D10 3.10034 -0.00283 0.00000 -0.03501 -0.03496 3.06538 D11 -1.07997 -0.00332 0.00000 -0.03670 -0.03666 -1.11663 D12 0.93069 -0.00413 0.00000 -0.03916 -0.03916 0.89153 D13 1.21948 -0.00074 0.00000 -0.03008 -0.03021 1.18928 D14 -2.96083 -0.00123 0.00000 -0.03177 -0.03190 -2.99273 D15 -0.95017 -0.00204 0.00000 -0.03423 -0.03440 -0.98457 D16 0.80959 0.00318 0.00000 -0.02310 -0.02208 0.78750 D17 -0.99396 -0.00248 0.00000 -0.03063 -0.03060 -1.02456 D18 -2.79897 -0.00626 0.00000 -0.07176 -0.07131 -2.87028 D19 2.99934 0.00167 0.00000 -0.03114 -0.03028 2.96906 D20 1.19580 -0.00399 0.00000 -0.03867 -0.03880 1.15700 D21 -0.60921 -0.00778 0.00000 -0.07980 -0.07951 -0.68872 D22 -1.25591 0.00120 0.00000 -0.02046 -0.01973 -1.27565 D23 -3.05946 -0.00446 0.00000 -0.02800 -0.02825 -3.08771 D24 1.41871 -0.00825 0.00000 -0.06913 -0.06896 1.34976 D25 3.08066 -0.00178 0.00000 -0.00406 -0.00441 3.07625 D26 0.04033 0.00041 0.00000 0.01498 0.01486 0.05519 D27 -0.73152 0.00584 0.00000 0.00572 0.00513 -0.72639 D28 2.51134 0.00802 0.00000 0.02477 0.02440 2.53574 D29 1.21001 0.00279 0.00000 0.02051 0.02068 1.23069 D30 -1.83032 0.00497 0.00000 0.03956 0.03996 -1.79036 D31 2.90292 -0.00449 0.00000 -0.01592 -0.01559 2.88733 D32 -1.37552 -0.00561 0.00000 -0.01805 -0.01779 -1.39331 D33 0.73464 -0.00640 0.00000 -0.02101 -0.02078 0.71386 D34 -0.87348 0.00341 0.00000 -0.01024 -0.01049 -0.88397 D35 1.13126 0.00229 0.00000 -0.01237 -0.01269 1.11857 D36 -3.04177 0.00150 0.00000 -0.01533 -0.01568 -3.05745 D37 0.92319 0.00286 0.00000 0.00540 0.00561 0.92880 D38 2.92793 0.00174 0.00000 0.00327 0.00341 2.93134 D39 -1.24509 0.00095 0.00000 0.00031 0.00042 -1.24468 D40 0.67351 0.00296 0.00000 -0.02124 -0.01937 0.65414 D41 -1.12511 -0.00072 0.00000 -0.04208 -0.04055 -1.16566 D42 2.42016 0.00771 0.00000 0.08088 0.07489 2.49505 D43 -1.47337 0.00314 0.00000 -0.00733 -0.00509 -1.47846 D44 3.01119 -0.00054 0.00000 -0.02816 -0.02627 2.98492 D45 0.27328 0.00789 0.00000 0.09480 0.08917 0.36245 D46 2.77995 0.00306 0.00000 -0.02101 -0.01960 2.76036 D47 0.98133 -0.00062 0.00000 -0.04184 -0.04077 0.94055 D48 -1.75658 0.00781 0.00000 0.08112 0.07466 -1.68192 D49 -0.02283 0.00044 0.00000 0.02021 0.02020 -0.00262 D50 -3.05509 0.00178 0.00000 0.02930 0.02952 -3.02557 D51 3.01891 -0.00173 0.00000 0.00194 0.00180 3.02071 D52 -0.01335 -0.00039 0.00000 0.01103 0.01112 -0.00224 D53 -0.55119 -0.00256 0.00000 0.03544 0.03531 -0.51588 D54 -2.56137 -0.00135 0.00000 0.03400 0.03371 -2.52766 D55 1.64900 -0.00137 0.00000 0.04041 0.03967 1.68867 D56 -0.04542 -0.00126 0.00000 0.00099 0.00093 -0.04448 D57 -2.11032 0.00034 0.00000 0.00335 0.00335 -2.10697 D58 2.12472 0.00089 0.00000 0.00706 0.00709 2.13181 D59 -2.23722 -0.00261 0.00000 -0.00903 -0.00912 -2.24634 D60 1.98106 -0.00101 0.00000 -0.00668 -0.00671 1.97435 D61 -0.06709 -0.00045 0.00000 -0.00297 -0.00297 -0.07005 D62 2.02357 -0.00241 0.00000 -0.00042 -0.00062 2.02294 D63 -0.04134 -0.00081 0.00000 0.00193 0.00179 -0.03955 D64 -2.08948 -0.00026 0.00000 0.00564 0.00553 -2.08395 D65 -0.46860 0.00012 0.00000 -0.02591 -0.02586 -0.49446 D66 -1.83933 0.00144 0.00000 -0.00409 -0.00362 -1.84295 D67 -0.05315 0.00151 0.00000 0.01619 0.01636 -0.03678 D68 2.31490 0.00562 0.00000 0.09197 0.08918 2.40408 D69 1.34644 0.00484 0.00000 -0.03171 -0.03077 1.31567 D70 3.13262 0.00490 0.00000 -0.01142 -0.01078 3.12184 D71 -0.78252 0.00901 0.00000 0.06435 0.06203 -0.72048 D72 0.05269 -0.00086 0.00000 -0.02650 -0.02676 0.02593 D73 -3.12967 -0.00385 0.00000 -0.00085 -0.00164 -3.13132 D74 0.12497 0.00098 0.00000 0.03736 0.03750 0.16247 D75 1.36937 0.01311 0.00000 0.08403 0.08474 1.45411 D76 -2.45088 0.01302 0.00000 0.10251 0.10383 -2.34705 D77 -1.21288 -0.01356 0.00000 -0.04692 -0.04737 -1.26025 D78 0.03151 -0.00143 0.00000 -0.00024 -0.00012 0.03139 D79 2.49445 -0.00152 0.00000 0.01824 0.01897 2.51342 D80 2.86564 -0.01133 0.00000 -0.12602 -0.12980 2.73584 D81 -2.17315 0.00080 0.00000 -0.07935 -0.08256 -2.25571 D82 0.28978 0.00071 0.00000 -0.06086 -0.06347 0.22632 D83 2.19721 0.00557 0.00000 0.03944 0.04011 2.23732 D84 -1.88818 0.00529 0.00000 0.10940 0.11269 -1.77549 D85 1.68887 0.00710 0.00000 0.00157 0.00172 1.69059 D86 -1.52855 0.00090 0.00000 0.01308 0.01343 -1.51513 D87 -0.00091 0.00102 0.00000 -0.01570 -0.01603 -0.01694 D88 3.06485 -0.00518 0.00000 -0.00419 -0.00432 3.06052 D89 -2.62054 0.00259 0.00000 -0.02116 -0.02135 -2.64189 D90 0.44522 -0.00362 0.00000 -0.00966 -0.00964 0.43557 D91 -0.03312 -0.00013 0.00000 0.02619 0.02655 -0.00656 D92 -3.10544 0.00546 0.00000 0.01520 0.01545 -3.08999 Item Value Threshold Converged? Maximum Force 0.015938 0.000450 NO RMS Force 0.004753 0.000300 NO Maximum Displacement 0.213008 0.001800 NO RMS Displacement 0.039133 0.001200 NO Predicted change in Energy=-1.543882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351049 1.398835 0.210323 2 6 0 -1.306291 -1.334205 0.256837 3 6 0 -1.058459 -0.653630 1.434383 4 6 0 -1.084561 0.770411 1.405157 5 1 0 -1.270425 2.481782 0.142767 6 1 0 -1.230122 -2.420474 0.245685 7 1 0 -0.741047 -1.169420 2.334407 8 1 0 -0.789150 1.338035 2.283184 9 6 0 -2.441229 -0.770293 -0.600587 10 1 0 -2.435899 -1.169043 -1.615306 11 1 0 -3.373508 -1.133374 -0.151365 12 6 0 -2.441865 0.785073 -0.652895 13 1 0 -3.392280 1.172727 -0.265608 14 1 0 -2.365116 1.136431 -1.687449 15 6 0 1.293877 -1.033727 0.275181 16 6 0 0.727715 -0.885806 -1.113291 17 6 0 0.712356 0.463990 -1.400559 18 6 0 1.309339 1.169721 -0.214220 19 8 0 1.641078 0.222720 0.750661 20 1 0 1.123001 -1.682034 -1.756073 21 1 0 0.887945 1.006127 -2.324695 22 8 0 1.464449 -2.031567 0.918356 23 8 0 1.558414 2.335325 -0.065446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733802 0.000000 3 C 2.407602 1.382467 0.000000 4 C 1.376068 2.407739 1.424580 0.000000 5 H 1.088043 3.817860 3.397648 2.134705 0.000000 6 H 3.821387 1.088994 2.136401 3.398134 4.903503 7 H 3.388181 2.159386 1.084819 2.178176 4.291247 8 H 2.148530 3.393285 2.181679 1.086460 2.474100 9 C 2.559528 1.530117 2.463080 2.870074 3.535442 10 H 3.332240 2.192764 3.385793 3.835465 4.216358 11 H 3.260866 2.116684 2.846788 3.359530 4.192711 12 C 1.520437 2.570696 2.887976 2.465374 2.210016 13 H 2.108142 3.302878 3.416470 2.877305 2.526394 14 H 2.167655 3.317439 3.828512 3.367196 2.521510 15 C 3.594050 2.617536 2.649850 3.191978 4.353388 16 C 3.360476 2.493089 3.120090 3.517098 4.112286 17 C 2.779661 3.171025 3.524451 3.345870 3.222539 18 C 2.703774 3.651446 3.413058 2.917634 2.916184 19 O 3.260067 3.369697 2.919412 2.856123 3.734936 20 H 4.413546 3.173996 3.999423 4.569594 5.164440 21 H 3.404942 4.117782 4.546861 4.225889 3.595064 22 O 4.493997 2.932733 2.920627 3.819098 5.333986 23 O 3.068881 4.666459 4.246335 3.405428 2.840270 6 7 8 9 10 6 H 0.000000 7 H 2.483363 0.000000 8 H 4.297936 2.508440 0.000000 9 C 2.214962 3.415276 3.935803 0.000000 10 H 2.546226 4.297994 4.918887 1.090269 0.000000 11 H 2.531479 3.620803 4.325945 1.096710 1.738823 12 C 3.542782 3.954339 3.414351 1.556246 2.178266 13 H 4.224624 4.390304 3.646910 2.189071 2.867095 14 H 4.204378 4.912217 4.276709 2.196055 2.307688 15 C 2.880018 2.898230 3.741168 3.845437 4.183716 16 C 2.834634 3.758233 4.333866 3.212229 3.215695 17 C 3.847529 4.327860 4.072891 3.479728 3.553087 18 C 4.421524 4.021338 3.266346 4.240247 4.632458 19 O 3.935132 3.181324 3.081974 4.413295 4.914931 20 H 3.176399 4.524320 5.393768 3.856184 3.598436 21 H 4.778562 5.393871 4.914810 4.148688 4.035162 22 O 2.804362 2.759114 4.277346 4.376337 4.730339 23 O 5.521807 4.830118 3.467233 5.091992 5.535088 11 12 13 14 15 11 H 0.000000 12 C 2.190875 0.000000 13 H 2.309005 1.097067 0.000000 14 H 2.920346 1.095283 1.754427 0.000000 15 C 4.687894 4.257361 5.207779 4.685054 0.000000 16 C 4.219789 3.612483 4.682999 3.739613 1.506743 17 C 4.561397 3.257484 4.317228 3.163118 2.321514 18 C 5.218932 3.796303 4.701901 3.958931 2.257197 19 O 5.272449 4.353921 5.222069 4.777954 1.387548 20 H 4.805695 4.473464 5.546071 4.485021 2.139040 21 H 5.240306 3.732480 4.752675 3.317449 3.329435 22 O 5.035563 5.065727 5.937768 5.611774 1.199356 23 O 6.030183 4.330197 5.089309 4.411613 3.396545 16 17 18 19 20 16 C 0.000000 17 C 1.380112 0.000000 18 C 2.317716 1.503943 0.000000 19 O 2.353163 2.355521 1.392069 0.000000 20 H 1.096995 2.213694 3.247236 3.190643 0.000000 21 H 2.252239 1.085712 2.158342 3.261709 2.757679 22 O 2.446045 3.488670 3.399270 2.267406 2.718700 23 O 3.487653 2.449537 1.201168 2.266266 4.380294 21 22 23 21 H 0.000000 22 O 4.480773 0.000000 23 O 2.705643 4.477325 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 -1.164049 -1.358648 -0.472757 2 6 0 -1.257441 1.326053 0.034523 3 6 0 -0.918307 0.910301 -1.239586 4 6 0 -0.872661 -0.489682 -1.499185 5 1 0 -1.031307 -2.428472 -0.620043 6 1 0 -1.237761 2.389432 0.268502 7 1 0 -0.584607 1.611076 -1.997473 8 1 0 -0.506360 -0.854056 -2.454931 9 6 0 -2.402099 0.553817 0.693816 10 1 0 -2.466356 0.737313 1.766610 11 1 0 -3.328953 0.962804 0.273765 12 6 0 -2.325426 -0.978299 0.431824 13 1 0 -3.234833 -1.317022 -0.079841 14 1 0 -2.280898 -1.529699 1.377140 15 6 0 1.352560 1.141048 0.106380 16 6 0 0.728209 0.690522 1.401558 17 6 0 0.768273 -0.688983 1.409846 18 6 0 1.457405 -1.113427 0.142254 19 8 0 1.786400 0.022946 -0.591417 20 1 0 1.050533 1.354388 2.213216 21 1 0 0.926531 -1.400501 2.214500 22 8 0 1.502613 2.255078 -0.311802 23 8 0 1.772890 -2.213209 -0.223467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1626540 0.8996284 0.7002976 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.6719695958 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.001073 0.011428 0.008402 Ang= -1.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.634309006 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032896122 0.007660922 0.014295402 2 6 -0.036880545 -0.010870286 0.011712539 3 6 -0.004974405 -0.002656919 -0.006083222 4 6 -0.000114575 0.005409963 -0.005967696 5 1 0.005980510 -0.000762204 -0.000988675 6 1 0.005413045 0.001286536 -0.000061934 7 1 0.007604351 0.000229473 -0.002273757 8 1 0.007984177 -0.000896387 -0.001914179 9 6 0.010676171 0.004017818 -0.006861056 10 1 0.003028619 -0.003107998 -0.002525465 11 1 0.000415348 -0.000059791 0.001287216 12 6 0.011309647 -0.002904747 -0.008869237 13 1 -0.000078301 0.000717985 -0.000411414 14 1 -0.000569819 0.000183543 0.000087600 15 6 -0.000139143 -0.000029097 -0.004372381 16 6 0.033316038 0.012410571 0.008574864 17 6 0.027647398 -0.001703662 0.022535450 18 6 -0.007622966 0.002436765 -0.007251688 19 8 -0.002153599 -0.002484023 0.000928723 20 1 -0.027912151 -0.000483902 -0.005400872 21 1 -0.017668809 -0.005499992 -0.005436965 22 8 0.011371688 -0.005950820 0.000456660 23 8 0.006263443 0.003056255 -0.001459916 ------------------------------------------------------------------- Cartesian Forces: Max 0.036880545 RMS 0.010680126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013856059 RMS 0.003893191 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03550 -0.00137 0.00176 0.00525 0.00914 Eigenvalues --- 0.01094 0.01220 0.01360 0.01574 0.01947 Eigenvalues --- 0.02104 0.02424 0.02582 0.02891 0.03113 Eigenvalues --- 0.03472 0.03607 0.03807 0.03915 0.04064 Eigenvalues --- 0.04349 0.04856 0.05088 0.05348 0.06150 Eigenvalues --- 0.06617 0.06900 0.07518 0.08295 0.08886 Eigenvalues --- 0.10057 0.10446 0.11946 0.12162 0.13513 Eigenvalues --- 0.14246 0.15571 0.16751 0.18542 0.19322 Eigenvalues --- 0.20410 0.22449 0.22578 0.23503 0.25656 Eigenvalues --- 0.25830 0.28753 0.29780 0.30630 0.31984 Eigenvalues --- 0.32653 0.33233 0.33827 0.34104 0.34207 Eigenvalues --- 0.34806 0.34900 0.36343 0.36426 0.49867 Eigenvalues --- 0.52461 0.92996 0.944821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D75 D28 D81 1 0.55713 0.53244 -0.14286 0.13994 -0.13900 D83 D77 A42 D71 A35 1 -0.13875 0.13826 -0.13269 0.13239 -0.13207 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04569 -0.08061 0.01376 -0.03550 2 R2 0.00169 0.00184 0.00357 -0.00137 3 R3 0.01540 0.00844 -0.00066 0.00176 4 R4 -0.56167 0.53244 -0.01542 0.00525 5 R5 0.04022 -0.06685 0.01274 0.00914 6 R6 0.00140 0.00088 -0.01000 0.01094 7 R7 0.00642 -0.03599 -0.00086 0.01220 8 R8 -0.51562 0.55713 0.00576 0.01360 9 R9 -0.04926 0.07548 -0.02463 0.01574 10 R10 0.00035 0.00157 -0.00596 0.01947 11 R11 -0.00016 0.00056 0.00250 0.02104 12 R12 -0.00664 0.00310 -0.00601 0.02424 13 R13 -0.00128 0.00014 0.00234 0.02582 14 R14 0.02003 0.00491 0.00147 0.02891 15 R15 -0.32066 0.07586 0.00044 0.03113 16 R16 -0.00101 -0.00135 -0.00061 0.03472 17 R17 0.00008 0.00138 -0.00246 0.03607 18 R18 0.00656 -0.03308 -0.00461 0.03807 19 R19 0.00955 0.01396 0.00277 0.03915 20 R20 -0.00056 0.00080 -0.00278 0.04064 21 R21 0.04557 -0.09545 -0.00174 0.04349 22 R22 0.00088 -0.01202 -0.00304 0.04856 23 R23 0.00123 -0.01457 -0.00326 0.05088 24 R24 0.00388 0.00006 -0.00596 0.05348 25 R25 0.00435 0.00040 -0.00810 0.06150 26 R26 -0.00113 -0.00121 -0.00370 0.06617 27 A1 -0.03592 -0.00039 0.00098 0.06900 28 A2 -0.00654 0.04402 -0.00082 0.07518 29 A3 -0.00835 0.01071 0.00956 0.08295 30 A4 -0.01150 0.00191 -0.00857 0.08886 31 A5 0.02401 0.00164 -0.00140 0.10057 32 A6 0.08318 -0.09351 0.00010 0.10446 33 A7 -0.02929 0.00979 0.00603 0.11946 34 A8 -0.01222 0.05731 0.00073 0.12162 35 A9 -0.00256 0.00022 -0.00175 0.13513 36 A10 -0.00833 0.01451 0.00521 0.14246 37 A11 0.02915 -0.03934 -0.01001 0.15571 38 A12 0.05277 -0.09308 -0.00286 0.16751 39 A13 -0.01914 0.02099 0.00200 0.18542 40 A14 0.00213 0.00171 -0.00126 0.19322 41 A15 0.01841 -0.02620 0.00198 0.20410 42 A16 -0.01654 -0.00424 0.00057 0.22449 43 A17 0.00378 0.01266 -0.00174 0.22578 44 A18 0.01478 -0.01268 -0.00017 0.23503 45 A19 -0.00884 0.00519 -0.00263 0.25656 46 A20 -0.00210 -0.01315 -0.00229 0.25830 47 A21 -0.00543 0.00209 -0.00267 0.28753 48 A22 0.01296 0.00148 -0.00192 0.29780 49 A23 0.00134 0.01244 -0.00110 0.30630 50 A24 0.00353 -0.00947 0.00183 0.31984 51 A25 -0.03779 0.09698 -0.00015 0.32653 52 A26 -0.03860 0.01678 -0.00021 0.33233 53 A27 0.01854 -0.01317 0.00050 0.33827 54 A28 0.00291 0.00313 0.00044 0.34104 55 A29 0.00065 -0.01402 -0.00059 0.34207 56 A30 0.02035 0.00643 -0.00019 0.34806 57 A31 -0.00202 -0.00136 -0.00053 0.34900 58 A32 0.00175 -0.01883 0.00064 0.36343 59 A33 -0.00028 0.00793 0.00072 0.36426 60 A34 -0.00144 0.00996 0.01867 0.49867 61 A35 0.09174 -0.13207 0.00904 0.52461 62 A36 0.00963 -0.02326 0.00393 0.92996 63 A37 0.00830 0.01846 0.01096 0.94482 64 A38 -0.01392 0.02424 0.000001000.00000 65 A39 0.00742 0.06387 0.000001000.00000 66 A40 -0.04654 0.00442 0.000001000.00000 67 A41 0.02362 -0.00638 0.000001000.00000 68 A42 0.10153 -0.13269 0.000001000.00000 69 A43 0.03587 0.05176 0.000001000.00000 70 A44 0.00748 0.01776 0.000001000.00000 71 A45 -0.09073 -0.01366 0.000001000.00000 72 A46 0.02260 0.02578 0.000001000.00000 73 A47 -0.00751 -0.01922 0.000001000.00000 74 A48 0.00319 -0.00197 0.000001000.00000 75 A49 0.00494 0.01841 0.000001000.00000 76 A50 0.01230 -0.00442 0.000001000.00000 77 A51 0.04611 -0.00714 0.000001000.00000 78 D1 -0.01821 -0.01011 0.000001000.00000 79 D2 0.00203 -0.05164 0.000001000.00000 80 D3 0.07831 -0.08964 0.000001000.00000 81 D4 0.09854 -0.13117 0.000001000.00000 82 D5 -0.01157 -0.00059 0.000001000.00000 83 D6 0.00866 -0.04212 0.000001000.00000 84 D7 -0.09400 0.08321 0.000001000.00000 85 D8 -0.10350 0.06714 0.000001000.00000 86 D9 -0.09411 0.05976 0.000001000.00000 87 D10 0.00644 0.00919 0.000001000.00000 88 D11 -0.00305 -0.00689 0.000001000.00000 89 D12 0.00633 -0.01427 0.000001000.00000 90 D13 -0.06014 0.05427 0.000001000.00000 91 D14 -0.06963 0.03819 0.000001000.00000 92 D15 -0.06025 0.03081 0.000001000.00000 93 D16 0.05102 -0.01169 0.000001000.00000 94 D17 0.03524 -0.01322 0.000001000.00000 95 D18 -0.02567 0.02434 0.000001000.00000 96 D19 0.01745 -0.00656 0.000001000.00000 97 D20 0.00167 -0.00808 0.000001000.00000 98 D21 -0.05925 0.02947 0.000001000.00000 99 D22 0.03652 -0.03376 0.000001000.00000 100 D23 0.02074 -0.03528 0.000001000.00000 101 D24 -0.04018 0.00227 0.000001000.00000 102 D25 0.00239 -0.02409 0.000001000.00000 103 D26 -0.01216 0.01101 0.000001000.00000 104 D27 -0.07549 0.10484 0.000001000.00000 105 D28 -0.09004 0.13994 0.000001000.00000 106 D29 -0.01948 0.01958 0.000001000.00000 107 D30 -0.03403 0.05468 0.000001000.00000 108 D31 0.03949 -0.07513 0.000001000.00000 109 D32 0.04924 -0.07848 0.000001000.00000 110 D33 0.04902 -0.09763 0.000001000.00000 111 D34 -0.04262 0.04483 0.000001000.00000 112 D35 -0.03287 0.04149 0.000001000.00000 113 D36 -0.03309 0.02233 0.000001000.00000 114 D37 0.01587 -0.04445 0.000001000.00000 115 D38 0.02563 -0.04779 0.000001000.00000 116 D39 0.02540 -0.06695 0.000001000.00000 117 D40 0.02576 -0.00141 0.000001000.00000 118 D41 0.01938 0.00188 0.000001000.00000 119 D42 0.08082 0.00243 0.000001000.00000 120 D43 0.04737 0.00213 0.000001000.00000 121 D44 0.04099 0.00542 0.000001000.00000 122 D45 0.10243 0.00597 0.000001000.00000 123 D46 0.03327 0.02323 0.000001000.00000 124 D47 0.02689 0.02653 0.000001000.00000 125 D48 0.08833 0.02708 0.000001000.00000 126 D49 0.01606 -0.01973 0.000001000.00000 127 D50 -0.00321 0.01958 0.000001000.00000 128 D51 0.02923 -0.05225 0.000001000.00000 129 D52 0.00996 -0.01294 0.000001000.00000 130 D53 0.03555 -0.06359 0.000001000.00000 131 D54 0.03484 -0.05138 0.000001000.00000 132 D55 0.02288 -0.04733 0.000001000.00000 133 D56 0.03177 0.00152 0.000001000.00000 134 D57 0.03257 0.01674 0.000001000.00000 135 D58 0.02242 0.02308 0.000001000.00000 136 D59 0.04642 -0.01657 0.000001000.00000 137 D60 0.04721 -0.00136 0.000001000.00000 138 D61 0.03706 0.00499 0.000001000.00000 139 D62 0.02801 -0.02013 0.000001000.00000 140 D63 0.02881 -0.00492 0.000001000.00000 141 D64 0.01865 0.00142 0.000001000.00000 142 D65 0.08980 -0.01236 0.000001000.00000 143 D66 -0.03361 0.04700 0.000001000.00000 144 D67 0.00265 -0.01578 0.000001000.00000 145 D68 -0.06791 0.06943 0.000001000.00000 146 D69 -0.03511 0.10997 0.000001000.00000 147 D70 0.00114 0.04719 0.000001000.00000 148 D71 -0.06942 0.13239 0.000001000.00000 149 D72 -0.00073 0.02669 0.000001000.00000 150 D73 0.00067 -0.03118 0.000001000.00000 151 D74 -0.01908 -0.00384 0.000001000.00000 152 D75 0.09505 -0.14286 0.000001000.00000 153 D76 0.00786 -0.07806 0.000001000.00000 154 D77 -0.11678 0.13826 0.000001000.00000 155 D78 -0.00265 -0.00077 0.000001000.00000 156 D79 -0.08984 0.06403 0.000001000.00000 157 D80 -0.06297 0.00002 0.000001000.00000 158 D81 0.05116 -0.13900 0.000001000.00000 159 D82 -0.03603 -0.07420 0.000001000.00000 160 D83 0.11282 -0.13875 0.000001000.00000 161 D84 0.04898 -0.01379 0.000001000.00000 162 D85 0.05192 -0.02873 0.000001000.00000 163 D86 0.06343 -0.07873 0.000001000.00000 164 D87 0.00211 0.01798 0.000001000.00000 165 D88 0.01362 -0.03201 0.000001000.00000 166 D89 0.11689 -0.01672 0.000001000.00000 167 D90 0.12840 -0.06672 0.000001000.00000 168 D91 -0.00060 -0.02817 0.000001000.00000 169 D92 -0.01102 0.01793 0.000001000.00000 RFO step: Lambda0=4.708896186D-03 Lambda=-3.30630921D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.04377072 RMS(Int)= 0.00139710 Iteration 2 RMS(Cart)= 0.00137987 RMS(Int)= 0.00075306 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00075306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60039 -0.00446 0.00000 0.02028 0.02019 2.62058 R2 2.05610 -0.00026 0.00000 -0.00086 -0.00086 2.05525 R3 2.87321 -0.00066 0.00000 -0.01457 -0.01431 2.85889 R4 5.25280 0.00606 0.00000 -0.01307 -0.01261 5.24018 R5 2.61248 -0.00322 0.00000 -0.00086 -0.00150 2.61098 R6 2.05790 -0.00090 0.00000 0.00008 0.00008 2.05798 R7 2.89150 -0.00289 0.00000 0.00306 0.00312 2.89462 R8 4.71126 0.01386 0.00000 -0.14019 -0.13990 4.57135 R9 2.69207 0.00795 0.00000 -0.00284 -0.00362 2.68845 R10 2.05001 0.00023 0.00000 -0.00016 -0.00016 2.04985 R11 2.05311 0.00015 0.00000 -0.00010 -0.00010 2.05301 R12 2.06031 0.00115 0.00000 0.00315 0.00276 2.06307 R13 2.07248 0.00019 0.00000 0.00062 0.00062 2.07310 R14 2.94088 0.00015 0.00000 0.00028 0.00068 2.94156 R15 6.80006 -0.00607 0.00000 -0.19188 -0.19223 6.60782 R16 2.07316 0.00017 0.00000 0.00131 0.00131 2.07447 R17 2.06978 -0.00005 0.00000 -0.00008 -0.00008 2.06971 R18 2.84733 0.00028 0.00000 -0.00095 -0.00079 2.84655 R19 2.62209 0.00025 0.00000 -0.00642 -0.00640 2.61569 R20 2.26645 0.00682 0.00000 0.00232 0.00232 2.26877 R21 2.60803 -0.00480 0.00000 0.01140 0.01175 2.61979 R22 2.07302 -0.00245 0.00000 -0.00426 -0.00394 2.06908 R23 2.84204 -0.00559 0.00000 -0.02175 -0.02187 2.82017 R24 2.05170 -0.00098 0.00000 -0.00252 -0.00252 2.04918 R25 2.63063 0.00303 0.00000 0.01251 0.01236 2.64299 R26 2.26988 0.00409 0.00000 0.00110 0.00110 2.27097 A1 2.08760 0.00118 0.00000 0.00684 0.00550 2.09310 A2 2.03483 0.00326 0.00000 0.01116 0.01078 2.04561 A3 1.77813 -0.00484 0.00000 -0.04867 -0.04815 1.72998 A4 2.00391 0.00008 0.00000 0.01371 0.01373 2.01764 A5 1.81703 -0.00120 0.00000 -0.00340 -0.00356 1.81347 A6 1.63863 -0.00153 0.00000 -0.00027 -0.00048 1.63816 A7 2.07973 0.00107 0.00000 -0.00308 -0.00340 2.07632 A8 2.01401 0.00280 0.00000 0.00982 0.00989 2.02390 A9 1.80628 -0.00566 0.00000 -0.02803 -0.02830 1.77798 A10 1.99738 0.00062 0.00000 0.00124 0.00133 1.99871 A11 1.68778 -0.00058 0.00000 -0.00261 -0.00259 1.68519 A12 1.80380 -0.00074 0.00000 0.01888 0.01910 1.82290 A13 2.06161 0.00132 0.00000 0.00092 0.00057 2.06218 A14 2.12359 -0.00134 0.00000 -0.00454 -0.00439 2.11920 A15 2.09170 -0.00017 0.00000 0.00225 0.00236 2.09406 A16 2.06902 -0.00108 0.00000 0.00477 0.00502 2.07405 A17 2.11271 0.00082 0.00000 -0.00337 -0.00350 2.10921 A18 2.09520 0.00014 0.00000 -0.00163 -0.00177 2.09342 A19 1.96397 0.00038 0.00000 0.00464 0.00434 1.96831 A20 1.85353 -0.00115 0.00000 -0.00449 -0.00439 1.84914 A21 1.96868 0.00066 0.00000 0.00847 0.00819 1.97687 A22 1.83827 -0.00036 0.00000 -0.00224 -0.00235 1.83592 A23 1.91160 0.00068 0.00000 -0.00355 -0.00306 1.90854 A24 1.92229 -0.00035 0.00000 -0.00378 -0.00374 1.91855 A25 1.66431 0.00035 0.00000 -0.01300 -0.01427 1.65005 A26 1.96500 0.00163 0.00000 0.00072 0.00032 1.96532 A27 1.85299 -0.00146 0.00000 0.00045 0.00068 1.85367 A28 1.93531 0.00037 0.00000 0.00172 0.00173 1.93704 A29 1.91946 -0.00064 0.00000 -0.00301 -0.00306 1.91640 A30 1.93086 0.00001 0.00000 0.00273 0.00301 1.93386 A31 1.85542 -0.00008 0.00000 -0.00304 -0.00310 1.85233 A32 1.89748 -0.00222 0.00000 0.00391 0.00405 1.90153 A33 2.25144 0.00258 0.00000 -0.00397 -0.00413 2.24731 A34 2.13414 -0.00041 0.00000 0.00036 0.00020 2.13435 A35 1.35151 0.01172 0.00000 0.09177 0.09231 1.44382 A36 1.85586 -0.00259 0.00000 0.00830 0.00787 1.86373 A37 2.07768 -0.00621 0.00000 -0.07843 -0.07950 1.99818 A38 1.86712 -0.00003 0.00000 -0.01039 -0.01110 1.85602 A39 1.91060 -0.00327 0.00000 0.00690 0.00989 1.92049 A40 2.20425 0.00409 0.00000 0.01935 0.01671 2.22095 A41 1.78909 0.00344 0.00000 -0.00422 -0.00459 1.78450 A42 1.24475 0.00842 0.00000 0.04563 0.04558 1.29034 A43 2.03241 -0.00655 0.00000 -0.05713 -0.05852 1.97389 A44 1.86538 0.00400 0.00000 0.01187 0.01224 1.87762 A45 2.29661 -0.00253 0.00000 0.00249 -0.00122 2.29538 A46 1.95294 -0.00100 0.00000 0.02247 0.02371 1.97666 A47 1.89877 -0.00282 0.00000 -0.00592 -0.00614 1.89262 A48 2.25929 0.00172 0.00000 0.00967 0.00979 2.26907 A49 2.12337 0.00083 0.00000 -0.00366 -0.00356 2.11981 A50 1.89532 0.00112 0.00000 0.00174 0.00160 1.89692 A51 1.06698 0.00713 0.00000 0.06786 0.06805 1.13503 D1 -3.02742 0.00073 0.00000 0.02585 0.02609 -3.00133 D2 -0.00572 -0.00039 0.00000 0.02357 0.02364 0.01792 D3 0.71607 -0.00709 0.00000 -0.03347 -0.03347 0.68261 D4 -2.54540 -0.00821 0.00000 -0.03574 -0.03593 -2.58133 D5 -1.03849 -0.00366 0.00000 -0.00990 -0.00955 -1.04804 D6 1.98321 -0.00478 0.00000 -0.01218 -0.01201 1.97121 D7 -0.64944 0.00575 0.00000 0.01661 0.01675 -0.63270 D8 1.45174 0.00496 0.00000 0.01362 0.01362 1.46536 D9 -2.82328 0.00423 0.00000 0.01114 0.01120 -2.81208 D10 3.06538 -0.00201 0.00000 -0.03755 -0.03746 3.02792 D11 -1.11663 -0.00280 0.00000 -0.04054 -0.04059 -1.15722 D12 0.89153 -0.00352 0.00000 -0.04301 -0.04300 0.84853 D13 1.18928 0.00010 0.00000 -0.03657 -0.03621 1.15306 D14 -2.99273 -0.00069 0.00000 -0.03956 -0.03934 -3.03207 D15 -0.98457 -0.00142 0.00000 -0.04204 -0.04176 -1.02633 D16 0.78750 0.00286 0.00000 -0.01410 -0.01395 0.77355 D17 -1.02456 -0.00161 0.00000 -0.03462 -0.03479 -1.05935 D18 -2.87028 -0.00539 0.00000 -0.09144 -0.08963 -2.95991 D19 2.96906 0.00146 0.00000 -0.03001 -0.03000 2.93905 D20 1.15700 -0.00300 0.00000 -0.05053 -0.05085 1.10615 D21 -0.68872 -0.00679 0.00000 -0.10736 -0.10569 -0.79441 D22 -1.27565 0.00082 0.00000 -0.01638 -0.01646 -1.29210 D23 -3.08771 -0.00365 0.00000 -0.03689 -0.03730 -3.12500 D24 1.34976 -0.00744 0.00000 -0.09372 -0.09214 1.25762 D25 3.07625 -0.00139 0.00000 0.00565 0.00552 3.08177 D26 0.05519 0.00038 0.00000 0.01860 0.01858 0.07377 D27 -0.72639 0.00562 0.00000 0.01830 0.01811 -0.70827 D28 2.53574 0.00739 0.00000 0.03126 0.03117 2.56691 D29 1.23069 0.00254 0.00000 0.02821 0.02795 1.25865 D30 -1.79036 0.00431 0.00000 0.04117 0.04101 -1.74935 D31 2.88733 -0.00360 0.00000 -0.02482 -0.02450 2.86283 D32 -1.39331 -0.00452 0.00000 -0.02778 -0.02770 -1.42101 D33 0.71386 -0.00532 0.00000 -0.03044 -0.03043 0.68343 D34 -0.88397 0.00320 0.00000 -0.01462 -0.01447 -0.89845 D35 1.11857 0.00228 0.00000 -0.01759 -0.01767 1.10090 D36 -3.05745 0.00147 0.00000 -0.02025 -0.02040 -3.07784 D37 0.92880 0.00236 0.00000 -0.00725 -0.00683 0.92197 D38 2.93134 0.00144 0.00000 -0.01022 -0.01003 2.92131 D39 -1.24468 0.00064 0.00000 -0.01287 -0.01275 -1.25743 D40 0.65414 0.00227 0.00000 -0.03417 -0.03244 0.62170 D41 -1.16566 -0.00098 0.00000 -0.04448 -0.04415 -1.20981 D42 2.49505 0.00503 0.00000 0.02703 0.02463 2.51968 D43 -1.47846 0.00298 0.00000 -0.02182 -0.02013 -1.49859 D44 2.98492 -0.00027 0.00000 -0.03213 -0.03184 2.95308 D45 0.36245 0.00574 0.00000 0.03938 0.03694 0.39939 D46 2.76036 0.00270 0.00000 -0.02707 -0.02561 2.73475 D47 0.94055 -0.00056 0.00000 -0.03738 -0.03731 0.90324 D48 -1.68192 0.00546 0.00000 0.03414 0.03147 -1.65045 D49 -0.00262 0.00043 0.00000 0.01856 0.01847 0.01584 D50 -3.02557 0.00149 0.00000 0.02094 0.02103 -3.00454 D51 3.02071 -0.00139 0.00000 0.00536 0.00513 3.02584 D52 -0.00224 -0.00033 0.00000 0.00774 0.00769 0.00545 D53 -0.51588 -0.00254 0.00000 0.03868 0.03873 -0.47714 D54 -2.52766 -0.00114 0.00000 0.04304 0.04319 -2.48446 D55 1.68867 -0.00087 0.00000 0.05051 0.05038 1.73905 D56 -0.04448 -0.00067 0.00000 0.01601 0.01608 -0.02841 D57 -2.10697 0.00055 0.00000 0.01700 0.01706 -2.08992 D58 2.13181 0.00103 0.00000 0.02091 0.02091 2.15272 D59 -2.24634 -0.00218 0.00000 0.00636 0.00660 -2.23974 D60 1.97435 -0.00096 0.00000 0.00734 0.00758 1.98193 D61 -0.07005 -0.00048 0.00000 0.01125 0.01144 -0.05862 D62 2.02294 -0.00194 0.00000 0.01325 0.01327 2.03621 D63 -0.03955 -0.00072 0.00000 0.01423 0.01425 -0.02530 D64 -2.08395 -0.00024 0.00000 0.01814 0.01810 -2.06585 D65 -0.49446 0.00035 0.00000 -0.03527 -0.03616 -0.53062 D66 -1.84295 0.00114 0.00000 -0.00179 -0.00132 -1.84427 D67 -0.03678 0.00146 0.00000 0.03252 0.03248 -0.00430 D68 2.40408 0.00418 0.00000 0.05605 0.05447 2.45854 D69 1.31567 0.00415 0.00000 -0.02232 -0.02160 1.29407 D70 3.12184 0.00447 0.00000 0.01199 0.01219 3.13403 D71 -0.72048 0.00719 0.00000 0.03552 0.03418 -0.68630 D72 0.02593 -0.00076 0.00000 -0.02869 -0.02899 -0.00306 D73 -3.13132 -0.00350 0.00000 -0.00987 -0.01033 3.14154 D74 0.16247 0.00021 0.00000 0.02740 0.02789 0.19036 D75 1.45411 0.01053 0.00000 0.07618 0.07665 1.53076 D76 -2.34705 0.01160 0.00000 0.14963 0.15095 -2.19609 D77 -1.26025 -0.01170 0.00000 -0.07087 -0.07077 -1.33101 D78 0.03139 -0.00138 0.00000 -0.02209 -0.02200 0.00939 D79 2.51342 -0.00031 0.00000 0.05137 0.05230 2.56572 D80 2.73584 -0.01063 0.00000 -0.08939 -0.09071 2.64512 D81 -2.25571 -0.00031 0.00000 -0.04061 -0.04195 -2.29766 D82 0.22632 0.00077 0.00000 0.03284 0.03235 0.25867 D83 2.23732 0.00561 0.00000 0.07534 0.07628 2.31360 D84 -1.77549 0.00587 0.00000 0.08783 0.08900 -1.68648 D85 1.69059 0.00576 0.00000 0.00913 0.00927 1.69987 D86 -1.51513 0.00091 0.00000 0.01051 0.01065 -1.50448 D87 -0.01694 0.00103 0.00000 0.00543 0.00530 -0.01164 D88 3.06052 -0.00382 0.00000 0.00680 0.00668 3.06720 D89 -2.64189 0.00129 0.00000 -0.04452 -0.04434 -2.68623 D90 0.43557 -0.00356 0.00000 -0.04314 -0.04296 0.39261 D91 -0.00656 -0.00017 0.00000 0.01519 0.01541 0.00885 D92 -3.08999 0.00417 0.00000 0.01335 0.01358 -3.07641 Item Value Threshold Converged? Maximum Force 0.013856 0.000450 NO RMS Force 0.003893 0.000300 NO Maximum Displacement 0.199360 0.001800 NO RMS Displacement 0.043453 0.001200 NO Predicted change in Energy=-1.242084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380099 1.407405 0.215296 2 6 0 -1.312557 -1.335206 0.226736 3 6 0 -1.054275 -0.670221 1.409996 4 6 0 -1.079975 0.752177 1.400065 5 1 0 -1.277572 2.488302 0.152029 6 1 0 -1.240969 -2.421687 0.205884 7 1 0 -0.717781 -1.200115 2.294663 8 1 0 -0.757640 1.306515 2.277042 9 6 0 -2.437438 -0.755623 -0.636424 10 1 0 -2.419617 -1.130735 -1.661532 11 1 0 -3.372874 -1.135684 -0.207470 12 6 0 -2.457072 0.800724 -0.656954 13 1 0 -3.413704 1.165824 -0.261177 14 1 0 -2.388850 1.177080 -1.683236 15 6 0 1.349482 -1.013948 0.317843 16 6 0 0.703282 -0.901337 -1.038168 17 6 0 0.694318 0.448242 -1.355134 18 6 0 1.336646 1.180999 -0.224804 19 8 0 1.703201 0.251297 0.753663 20 1 0 1.025310 -1.730081 -1.677156 21 1 0 0.782448 0.964094 -2.304873 22 8 0 1.554153 -1.998633 0.973513 23 8 0 1.598753 2.348217 -0.110356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.743467 0.000000 3 C 2.418678 1.381672 0.000000 4 C 1.386751 2.405819 1.422665 0.000000 5 H 1.087590 3.824398 3.407142 2.147271 0.000000 6 H 3.831631 1.089037 2.133629 3.394908 4.910421 7 H 3.400235 2.155999 1.084736 2.177828 4.302171 8 H 2.156022 3.389746 2.178818 1.086406 2.486490 9 C 2.553837 1.531769 2.471491 2.874622 3.534118 10 H 3.323438 2.198396 3.392716 3.835802 4.206031 11 H 3.258402 2.115005 2.865092 3.377214 4.201523 12 C 1.512862 2.579345 2.898931 2.475900 2.212146 13 H 2.102602 3.302730 3.425024 2.894325 2.546123 14 H 2.162186 3.334363 3.842095 3.376454 2.514445 15 C 3.650217 2.682902 2.662516 3.192595 4.381172 16 C 3.352901 2.419056 3.022569 3.443704 4.102439 17 C 2.772985 3.116175 3.457525 3.291142 3.212746 18 C 2.761459 3.681502 3.437454 2.943492 2.947064 19 O 3.336640 3.448108 2.980544 2.900825 3.775072 20 H 4.383057 3.040782 3.870205 4.479188 5.142367 21 H 3.350281 4.010595 4.454749 4.152120 3.550107 22 O 4.559148 3.035760 2.959576 3.832432 5.368994 23 O 3.140817 4.707118 4.296626 3.464722 2.891663 6 7 8 9 10 6 H 0.000000 7 H 2.475674 0.000000 8 H 4.292178 2.507009 0.000000 9 C 2.217384 3.427253 3.944922 0.000000 10 H 2.557932 4.307266 4.920846 1.091730 0.000000 11 H 2.523824 3.648882 4.356211 1.097036 1.738683 12 C 3.550681 3.967434 3.428151 1.556606 2.177410 13 H 4.220091 4.404314 3.676550 2.187662 2.867645 14 H 4.223450 4.926176 4.285020 2.198526 2.308122 15 C 2.950373 2.866366 3.696346 3.913837 4.258835 16 C 2.763918 3.635443 4.242584 3.169661 3.192759 17 C 3.797184 4.246425 4.004687 3.431287 3.504802 18 C 4.450723 4.029651 3.265122 4.261883 4.638730 19 O 4.014106 3.215965 3.080569 4.482312 4.974014 20 H 3.026579 4.369734 5.294857 3.744772 3.496710 21 H 4.675643 5.300021 4.845933 4.013579 3.880131 22 O 2.929323 2.746771 4.238818 4.479930 4.846397 23 O 5.560217 4.872485 3.512463 5.118731 5.536836 11 12 13 14 15 11 H 0.000000 12 C 2.188699 0.000000 13 H 2.302496 1.097762 0.000000 14 H 2.914629 1.095241 1.752913 0.000000 15 C 4.753043 4.328177 5.270162 4.772845 0.000000 16 C 4.166536 3.609733 4.671878 3.781166 1.506327 17 C 4.513092 3.246992 4.311323 3.185087 2.316483 18 C 5.248514 3.837142 4.750514 4.000795 2.261066 19 O 5.349209 4.427142 5.296129 4.851849 1.384161 20 H 4.675180 4.424112 5.485992 4.484207 2.144285 21 H 5.106356 3.638244 4.671732 3.238661 3.333589 22 O 5.139552 5.156040 6.018127 5.717582 1.200583 23 O 6.071579 4.375296 5.152235 4.443702 3.398476 16 17 18 19 20 16 C 0.000000 17 C 1.386331 0.000000 18 C 2.323539 1.492369 0.000000 19 O 2.353522 2.345988 1.398608 0.000000 20 H 1.094908 2.226735 3.268125 3.208470 0.000000 21 H 2.256246 1.084378 2.163532 3.272692 2.776975 22 O 2.444361 3.485558 3.404898 2.265554 2.716219 23 O 3.496042 2.444868 1.201748 2.270355 4.406384 21 22 23 21 H 0.000000 22 O 4.485655 0.000000 23 O 2.719937 4.480164 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 -1.223440 -1.330915 -0.523870 2 6 0 -1.254412 1.349528 0.059976 3 6 0 -0.885039 0.962415 -1.213887 4 6 0 -0.859976 -0.428430 -1.512046 5 1 0 -1.086896 -2.397588 -0.686399 6 1 0 -1.223889 2.406731 0.319575 7 1 0 -0.503102 1.678117 -1.933989 8 1 0 -0.453532 -0.772829 -2.458867 9 6 0 -2.418643 0.574860 0.685093 10 1 0 -2.490626 0.718713 1.764908 11 1 0 -3.332738 1.020955 0.274096 12 6 0 -2.383481 -0.948897 0.368945 13 1 0 -3.294230 -1.237655 -0.171644 14 1 0 -2.378160 -1.537729 1.292417 15 6 0 1.416905 1.106902 0.116215 16 6 0 0.676210 0.690159 1.359886 17 6 0 0.692501 -0.695964 1.377566 18 6 0 1.443122 -1.153335 0.171522 19 8 0 1.847536 -0.026496 -0.551518 20 1 0 0.919692 1.366415 2.185850 21 1 0 0.728392 -1.403935 2.198153 22 8 0 1.634012 2.214206 -0.293836 23 8 0 1.755027 -2.262603 -0.169709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1725197 0.8850650 0.6864457 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.5242508476 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.05D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.003902 0.009953 0.012117 Ang= -1.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.646170361 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022535795 0.000940109 0.020011469 2 6 -0.030932743 -0.010836062 0.005835537 3 6 -0.004850123 0.000486608 -0.003319564 4 6 -0.002045397 0.008353182 -0.011543534 5 1 0.004960085 -0.000664953 -0.000320694 6 1 0.004521089 0.001052626 -0.000106525 7 1 0.006310292 0.000575702 -0.001846517 8 1 0.007035743 -0.000608175 -0.002121012 9 6 0.009646185 0.002708694 -0.006029702 10 1 0.003648583 -0.003180738 -0.001529514 11 1 0.000505776 -0.000009810 0.001181185 12 6 0.008730115 -0.002948398 -0.007831187 13 1 -0.000182244 0.000607009 -0.000514396 14 1 -0.000249611 0.000017356 0.000048295 15 6 -0.001012441 -0.001170883 -0.003094805 16 6 0.029528433 0.014874469 0.008241658 17 6 0.021579111 -0.003811803 0.016026137 18 6 -0.004569939 0.001310767 -0.004773889 19 8 -0.002524135 -0.001171900 0.001029004 20 1 -0.025366246 0.000944089 -0.004185255 21 1 -0.015553436 -0.005031538 -0.003725664 22 8 0.008931710 -0.004278783 -0.000158405 23 8 0.004424987 0.001842431 -0.001272622 ------------------------------------------------------------------- Cartesian Forces: Max 0.030932743 RMS 0.009124926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011861940 RMS 0.003283373 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03271 -0.00071 0.00193 0.00483 0.01029 Eigenvalues --- 0.01058 0.01240 0.01324 0.01589 0.01931 Eigenvalues --- 0.02095 0.02402 0.02596 0.02866 0.03106 Eigenvalues --- 0.03466 0.03599 0.03784 0.03896 0.04069 Eigenvalues --- 0.04338 0.04836 0.05029 0.05324 0.06097 Eigenvalues --- 0.06608 0.06816 0.07430 0.08234 0.08827 Eigenvalues --- 0.10064 0.10429 0.11920 0.12092 0.13501 Eigenvalues --- 0.14219 0.15568 0.16742 0.18540 0.19311 Eigenvalues --- 0.20392 0.22522 0.22640 0.23494 0.25698 Eigenvalues --- 0.25830 0.28736 0.29726 0.30552 0.31984 Eigenvalues --- 0.32582 0.33231 0.33827 0.34103 0.34206 Eigenvalues --- 0.34805 0.34899 0.36343 0.36425 0.49434 Eigenvalues --- 0.52419 0.92992 0.944631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D28 D71 1 0.55545 0.53324 -0.16121 0.14658 0.14469 D75 D4 A42 D83 D77 1 -0.13961 -0.13783 -0.12747 -0.12515 0.12142 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04398 -0.05636 0.01377 -0.03271 2 R2 0.00191 0.00169 -0.00273 -0.00071 3 R3 0.01698 0.00224 -0.00275 0.00193 4 R4 -0.57092 0.55545 -0.01474 0.00483 5 R5 0.04244 -0.06999 0.00837 0.01029 6 R6 0.00143 0.00134 0.01187 0.01058 7 R7 0.00806 -0.03280 0.00035 0.01240 8 R8 -0.49591 0.53324 0.00829 0.01324 9 R9 -0.04966 0.07376 0.02088 0.01589 10 R10 0.00041 0.00150 -0.00255 0.01931 11 R11 -0.00014 0.00044 -0.00004 0.02095 12 R12 -0.00712 0.00375 -0.00229 0.02402 13 R13 -0.00141 0.00032 -0.00091 0.02596 14 R14 0.01798 0.00636 0.00129 0.02866 15 R15 -0.30846 0.02724 -0.00105 0.03106 16 R16 -0.00128 -0.00104 -0.00025 0.03466 17 R17 0.00014 0.00170 -0.00192 0.03599 18 R18 0.00711 -0.03504 -0.00294 0.03784 19 R19 0.01155 0.01136 0.00190 0.03896 20 R20 -0.00099 0.00117 -0.00216 0.04069 21 R21 0.04580 -0.08540 -0.00138 0.04338 22 R22 0.00326 -0.01274 -0.00256 0.04836 23 R23 0.00455 -0.02045 0.00224 0.05029 24 R24 0.00445 -0.00108 -0.00417 0.05324 25 R25 0.00258 0.00342 -0.00579 0.06097 26 R26 -0.00138 -0.00106 -0.00259 0.06608 27 A1 -0.03529 -0.00082 -0.00040 0.06816 28 A2 -0.00678 0.04023 -0.00115 0.07430 29 A3 0.00193 0.00035 0.00735 0.08234 30 A4 -0.01224 0.00662 -0.00552 0.08827 31 A5 0.02395 0.00264 -0.00043 0.10064 32 A6 0.08188 -0.09192 0.00028 0.10429 33 A7 -0.02817 0.00690 0.00369 0.11920 34 A8 -0.01363 0.05841 0.00091 0.12092 35 A9 0.00230 0.00188 -0.00253 0.13501 36 A10 -0.00934 0.01486 0.00422 0.14219 37 A11 0.03209 -0.04400 -0.00901 0.15568 38 A12 0.04789 -0.09006 -0.00426 0.16742 39 A13 -0.01922 0.02027 -0.00064 0.18540 40 A14 0.00267 0.00072 -0.00179 0.19311 41 A15 0.01850 -0.02490 0.00186 0.20392 42 A16 -0.01754 -0.00341 -0.00300 0.22522 43 A17 0.00432 0.01065 -0.00367 0.22640 44 A18 0.01544 -0.01175 0.00212 0.23494 45 A19 -0.00972 0.00411 -0.00409 0.25698 46 A20 -0.00058 -0.01312 -0.00387 0.25830 47 A21 -0.00700 0.00513 -0.00179 0.28736 48 A22 0.01315 0.00133 -0.00313 0.29726 49 A23 0.00159 0.01244 0.00155 0.30552 50 A24 0.00444 -0.01177 0.00114 0.31984 51 A25 -0.03354 0.09881 -0.00023 0.32582 52 A26 -0.03812 0.01683 -0.00047 0.33231 53 A27 0.01822 -0.01249 0.00011 0.33827 54 A28 0.00249 0.00399 0.00032 0.34103 55 A29 0.00142 -0.01494 -0.00011 0.34206 56 A30 0.01927 0.00684 -0.00026 0.34805 57 A31 -0.00125 -0.00268 -0.00062 0.34899 58 A32 0.00143 -0.01602 0.00038 0.36343 59 A33 0.00023 0.00586 0.00075 0.36425 60 A34 -0.00165 0.01032 0.01342 0.49434 61 A35 0.08129 -0.11627 0.00481 0.52419 62 A36 0.00936 -0.02024 0.00317 0.92992 63 A37 0.01860 0.00093 0.00746 0.94463 64 A38 -0.01347 0.01958 0.000001000.00000 65 A39 0.00987 0.06960 0.000001000.00000 66 A40 -0.05438 0.00597 0.000001000.00000 67 A41 0.02626 -0.01214 0.000001000.00000 68 A42 0.09685 -0.12747 0.000001000.00000 69 A43 0.03946 0.03258 0.000001000.00000 70 A44 0.00683 0.02056 0.000001000.00000 71 A45 -0.09229 -0.00414 0.000001000.00000 72 A46 0.02353 0.02764 0.000001000.00000 73 A47 -0.00750 -0.02052 0.000001000.00000 74 A48 0.00200 -0.00039 0.000001000.00000 75 A49 0.00614 0.01811 0.000001000.00000 76 A50 0.01272 -0.00329 0.000001000.00000 77 A51 0.04088 0.00924 0.000001000.00000 78 D1 -0.02423 -0.00210 0.000001000.00000 79 D2 -0.00237 -0.04525 0.000001000.00000 80 D3 0.08572 -0.09469 0.000001000.00000 81 D4 0.10758 -0.13783 0.000001000.00000 82 D5 -0.00790 0.00103 0.000001000.00000 83 D6 0.01396 -0.04211 0.000001000.00000 84 D7 -0.09785 0.08779 0.000001000.00000 85 D8 -0.10630 0.07105 0.000001000.00000 86 D9 -0.09637 0.06290 0.000001000.00000 87 D10 0.01463 0.00210 0.000001000.00000 88 D11 0.00618 -0.01464 0.000001000.00000 89 D12 0.01611 -0.02278 0.000001000.00000 90 D13 -0.05260 0.04576 0.000001000.00000 91 D14 -0.06105 0.02902 0.000001000.00000 92 D15 -0.05112 0.02088 0.000001000.00000 93 D16 0.05373 -0.01624 0.000001000.00000 94 D17 0.03857 -0.02198 0.000001000.00000 95 D18 -0.01513 -0.00229 0.000001000.00000 96 D19 0.02464 -0.01604 0.000001000.00000 97 D20 0.00949 -0.02178 0.000001000.00000 98 D21 -0.04421 -0.00209 0.000001000.00000 99 D22 0.04245 -0.03745 0.000001000.00000 100 D23 0.02730 -0.04319 0.000001000.00000 101 D24 -0.02640 -0.02350 0.000001000.00000 102 D25 0.00238 -0.01890 0.000001000.00000 103 D26 -0.01563 0.01645 0.000001000.00000 104 D27 -0.08004 0.11123 0.000001000.00000 105 D28 -0.09805 0.14658 0.000001000.00000 106 D29 -0.02738 0.03016 0.000001000.00000 107 D30 -0.04539 0.06550 0.000001000.00000 108 D31 0.04505 -0.07891 0.000001000.00000 109 D32 0.05552 -0.08301 0.000001000.00000 110 D33 0.05651 -0.10332 0.000001000.00000 111 D34 -0.04064 0.04149 0.000001000.00000 112 D35 -0.03017 0.03739 0.000001000.00000 113 D36 -0.02917 0.01709 0.000001000.00000 114 D37 0.01882 -0.05233 0.000001000.00000 115 D38 0.02930 -0.05643 0.000001000.00000 116 D39 0.03029 -0.07673 0.000001000.00000 117 D40 0.03707 -0.01889 0.000001000.00000 118 D41 0.02903 -0.00807 0.000001000.00000 119 D42 0.08386 0.00673 0.000001000.00000 120 D43 0.05603 -0.01273 0.000001000.00000 121 D44 0.04799 -0.00191 0.000001000.00000 122 D45 0.10282 0.01290 0.000001000.00000 123 D46 0.04214 0.01054 0.000001000.00000 124 D47 0.03410 0.02136 0.000001000.00000 125 D48 0.08893 0.03616 0.000001000.00000 126 D49 0.01273 -0.01895 0.000001000.00000 127 D50 -0.00816 0.02219 0.000001000.00000 128 D51 0.02927 -0.05180 0.000001000.00000 129 D52 0.00839 -0.01066 0.000001000.00000 130 D53 0.02699 -0.05164 0.000001000.00000 131 D54 0.02475 -0.03881 0.000001000.00000 132 D55 0.01164 -0.03192 0.000001000.00000 133 D56 0.02783 0.00611 0.000001000.00000 134 D57 0.02808 0.02108 0.000001000.00000 135 D58 0.01726 0.02938 0.000001000.00000 136 D59 0.04477 -0.01316 0.000001000.00000 137 D60 0.04503 0.00181 0.000001000.00000 138 D61 0.03420 0.01011 0.000001000.00000 139 D62 0.02562 -0.01522 0.000001000.00000 140 D63 0.02588 -0.00025 0.000001000.00000 141 D64 0.01505 0.00805 0.000001000.00000 142 D65 0.10083 -0.02421 0.000001000.00000 143 D66 -0.03537 0.05082 0.000001000.00000 144 D67 -0.00305 -0.00258 0.000001000.00000 145 D68 -0.08318 0.08829 0.000001000.00000 146 D69 -0.03287 0.10723 0.000001000.00000 147 D70 -0.00055 0.05383 0.000001000.00000 148 D71 -0.08068 0.14469 0.000001000.00000 149 D72 0.00373 0.01926 0.000001000.00000 150 D73 0.00142 -0.03276 0.000001000.00000 151 D74 -0.02300 -0.00428 0.000001000.00000 152 D75 0.08783 -0.13961 0.000001000.00000 153 D76 -0.01934 -0.04035 0.000001000.00000 154 D77 -0.10961 0.12142 0.000001000.00000 155 D78 0.00122 -0.01391 0.000001000.00000 156 D79 -0.10595 0.08536 0.000001000.00000 157 D80 -0.04960 -0.02588 0.000001000.00000 158 D81 0.06124 -0.16121 0.000001000.00000 159 D82 -0.04593 -0.06194 0.000001000.00000 160 D83 0.10450 -0.12515 0.000001000.00000 161 D84 0.03278 0.00669 0.000001000.00000 162 D85 0.05466 -0.02738 0.000001000.00000 163 D86 0.06669 -0.07913 0.000001000.00000 164 D87 0.00100 0.02634 0.000001000.00000 165 D88 0.01303 -0.02540 0.000001000.00000 166 D89 0.12883 -0.04134 0.000001000.00000 167 D90 0.14086 -0.09309 0.000001000.00000 168 D91 -0.00294 -0.02808 0.000001000.00000 169 D92 -0.01363 0.01901 0.000001000.00000 RFO step: Lambda0=5.022146994D-03 Lambda=-2.79910855D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.03959187 RMS(Int)= 0.00102613 Iteration 2 RMS(Cart)= 0.00113529 RMS(Int)= 0.00050999 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00050999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62058 -0.01186 0.00000 -0.03639 -0.03653 2.58405 R2 2.05525 -0.00017 0.00000 -0.00064 -0.00064 2.05461 R3 2.85889 0.00107 0.00000 0.00273 0.00291 2.86180 R4 5.24018 0.00394 0.00000 -0.08857 -0.08875 5.15143 R5 2.61098 -0.00051 0.00000 0.01662 0.01638 2.62736 R6 2.05798 -0.00075 0.00000 -0.00069 -0.00069 2.05729 R7 2.89462 -0.00418 0.00000 -0.00789 -0.00812 2.88651 R8 4.57135 0.01044 0.00000 -0.13292 -0.13226 4.43910 R9 2.68845 0.00584 0.00000 -0.00202 -0.00245 2.68600 R10 2.04985 0.00017 0.00000 -0.00020 -0.00020 2.04965 R11 2.05301 0.00006 0.00000 0.00011 0.00011 2.05312 R12 2.06307 0.00050 0.00000 0.00094 0.00065 2.06372 R13 2.07310 0.00003 0.00000 0.00030 0.00030 2.07340 R14 2.94156 -0.00063 0.00000 -0.00129 -0.00115 2.94041 R15 6.60782 -0.00639 0.00000 -0.19666 -0.19675 6.41108 R16 2.07447 0.00017 0.00000 0.00073 0.00073 2.07520 R17 2.06971 -0.00004 0.00000 -0.00077 -0.00077 2.06893 R18 2.84655 0.00034 0.00000 -0.00003 0.00004 2.84658 R19 2.61569 -0.00006 0.00000 -0.00192 -0.00195 2.61373 R20 2.26877 0.00495 0.00000 0.00122 0.00122 2.26999 R21 2.61979 -0.00742 0.00000 -0.00736 -0.00700 2.61278 R22 2.06908 -0.00184 0.00000 -0.00368 -0.00355 2.06552 R23 2.82017 -0.00355 0.00000 -0.00616 -0.00620 2.81397 R24 2.04918 -0.00040 0.00000 -0.00044 -0.00044 2.04874 R25 2.64299 0.00136 0.00000 0.00656 0.00648 2.64946 R26 2.27097 0.00263 0.00000 0.00028 0.00028 2.27125 A1 2.09310 0.00013 0.00000 0.00740 0.00664 2.09974 A2 2.04561 0.00318 0.00000 0.01440 0.01432 2.05992 A3 1.72998 -0.00312 0.00000 -0.03133 -0.03122 1.69876 A4 2.01764 -0.00008 0.00000 0.00088 0.00072 2.01836 A5 1.81347 -0.00104 0.00000 -0.00808 -0.00783 1.80564 A6 1.63816 -0.00178 0.00000 -0.00247 -0.00270 1.63546 A7 2.07632 0.00154 0.00000 -0.00033 -0.00043 2.07590 A8 2.02390 0.00188 0.00000 0.00429 0.00425 2.02815 A9 1.77798 -0.00535 0.00000 -0.03338 -0.03331 1.74467 A10 1.99871 0.00028 0.00000 0.00358 0.00352 2.00223 A11 1.68519 -0.00033 0.00000 0.00794 0.00781 1.69300 A12 1.82290 -0.00013 0.00000 0.01439 0.01448 1.83738 A13 2.06218 0.00072 0.00000 0.00370 0.00339 2.06557 A14 2.11920 -0.00059 0.00000 -0.00463 -0.00463 2.11456 A15 2.09406 -0.00036 0.00000 -0.00185 -0.00179 2.09227 A16 2.07405 -0.00024 0.00000 0.00228 0.00217 2.07621 A17 2.10921 0.00010 0.00000 0.00124 0.00132 2.11054 A18 2.09342 0.00002 0.00000 -0.00356 -0.00355 2.08988 A19 1.96831 0.00046 0.00000 0.00208 0.00176 1.97007 A20 1.84914 -0.00067 0.00000 -0.00086 -0.00077 1.84837 A21 1.97687 -0.00042 0.00000 -0.00041 -0.00067 1.97621 A22 1.83592 -0.00044 0.00000 -0.00247 -0.00256 1.83337 A23 1.90854 0.00113 0.00000 0.00176 0.00224 1.91078 A24 1.91855 -0.00014 0.00000 -0.00042 -0.00033 1.91822 A25 1.65005 -0.00003 0.00000 -0.01063 -0.01153 1.63852 A26 1.96532 0.00151 0.00000 0.00305 0.00271 1.96803 A27 1.85367 -0.00132 0.00000 -0.00058 -0.00035 1.85332 A28 1.93704 0.00037 0.00000 -0.00220 -0.00223 1.93481 A29 1.91640 -0.00038 0.00000 -0.00301 -0.00299 1.91342 A30 1.93386 -0.00030 0.00000 0.00207 0.00225 1.93611 A31 1.85233 -0.00002 0.00000 0.00033 0.00028 1.85261 A32 1.90153 -0.00181 0.00000 -0.00412 -0.00403 1.89750 A33 2.24731 0.00223 0.00000 0.00318 0.00311 2.25042 A34 2.13435 -0.00042 0.00000 0.00090 0.00084 2.13518 A35 1.44382 0.00913 0.00000 0.08012 0.08017 1.52399 A36 1.86373 -0.00183 0.00000 -0.00163 -0.00236 1.86137 A37 1.99818 -0.00557 0.00000 -0.07030 -0.07098 1.92720 A38 1.85602 0.00064 0.00000 0.00556 0.00532 1.86134 A39 1.92049 -0.00207 0.00000 0.00220 0.00408 1.92457 A40 2.22095 0.00258 0.00000 0.01461 0.01218 2.23314 A41 1.78450 0.00254 0.00000 0.00774 0.00772 1.79222 A42 1.29034 0.00593 0.00000 0.05395 0.05359 1.34393 A43 1.97389 -0.00528 0.00000 -0.03591 -0.03681 1.93708 A44 1.87762 0.00290 0.00000 -0.00136 -0.00138 1.87624 A45 2.29538 -0.00247 0.00000 -0.01266 -0.01365 2.28173 A46 1.97666 0.00009 0.00000 0.01628 0.01733 1.99399 A47 1.89262 -0.00180 0.00000 0.00049 0.00039 1.89301 A48 2.26907 0.00118 0.00000 0.00566 0.00563 2.27471 A49 2.11981 0.00046 0.00000 -0.00505 -0.00509 2.11471 A50 1.89692 0.00008 0.00000 -0.00085 -0.00094 1.89598 A51 1.13503 0.00632 0.00000 0.05970 0.05969 1.19473 D1 -3.00133 0.00039 0.00000 0.01007 0.01045 -2.99088 D2 0.01792 -0.00069 0.00000 0.00939 0.00964 0.02756 D3 0.68261 -0.00595 0.00000 -0.03471 -0.03479 0.64781 D4 -2.58133 -0.00702 0.00000 -0.03539 -0.03561 -2.61694 D5 -1.04804 -0.00298 0.00000 -0.01829 -0.01772 -1.06576 D6 1.97121 -0.00405 0.00000 -0.01896 -0.01853 1.95268 D7 -0.63270 0.00414 0.00000 -0.00024 -0.00008 -0.63277 D8 1.46536 0.00368 0.00000 -0.00255 -0.00240 1.46296 D9 -2.81208 0.00311 0.00000 -0.00358 -0.00337 -2.81546 D10 3.02792 -0.00193 0.00000 -0.04488 -0.04483 2.98309 D11 -1.15722 -0.00238 0.00000 -0.04719 -0.04716 -1.20437 D12 0.84853 -0.00296 0.00000 -0.04822 -0.04813 0.80040 D13 1.15306 0.00020 0.00000 -0.03465 -0.03473 1.11833 D14 -3.03207 -0.00025 0.00000 -0.03696 -0.03706 -3.06913 D15 -1.02633 -0.00083 0.00000 -0.03798 -0.03803 -1.06435 D16 0.77355 0.00230 0.00000 -0.01564 -0.01516 0.75840 D17 -1.05935 -0.00101 0.00000 -0.02030 -0.02061 -1.07996 D18 -2.95991 -0.00403 0.00000 -0.06288 -0.06219 -3.02210 D19 2.93905 0.00079 0.00000 -0.02325 -0.02279 2.91627 D20 1.10615 -0.00252 0.00000 -0.02791 -0.02824 1.07791 D21 -0.79441 -0.00554 0.00000 -0.07049 -0.06982 -0.86423 D22 -1.29210 -0.00007 0.00000 -0.02476 -0.02444 -1.31654 D23 -3.12500 -0.00337 0.00000 -0.02942 -0.02989 3.12829 D24 1.25762 -0.00639 0.00000 -0.07200 -0.07147 1.18615 D25 3.08177 -0.00175 0.00000 -0.00793 -0.00776 3.07401 D26 0.07377 0.00023 0.00000 0.01599 0.01617 0.08994 D27 -0.70827 0.00408 0.00000 0.00510 0.00509 -0.70318 D28 2.56691 0.00607 0.00000 0.02902 0.02902 2.59593 D29 1.25865 0.00144 0.00000 0.00357 0.00370 1.26235 D30 -1.74935 0.00343 0.00000 0.02749 0.02763 -1.72173 D31 2.86283 -0.00347 0.00000 -0.03533 -0.03495 2.82788 D32 -1.42101 -0.00417 0.00000 -0.03775 -0.03758 -1.45859 D33 0.68343 -0.00503 0.00000 -0.03909 -0.03890 0.64453 D34 -0.89845 0.00254 0.00000 -0.02436 -0.02413 -0.92257 D35 1.10090 0.00185 0.00000 -0.02677 -0.02675 1.07415 D36 -3.07784 0.00098 0.00000 -0.02811 -0.02807 -3.10592 D37 0.92197 0.00219 0.00000 -0.00603 -0.00572 0.91625 D38 2.92131 0.00149 0.00000 -0.00845 -0.00835 2.91296 D39 -1.25743 0.00063 0.00000 -0.00979 -0.00967 -1.26710 D40 0.62170 0.00312 0.00000 -0.00666 -0.00552 0.61618 D41 -1.20981 -0.00018 0.00000 -0.03484 -0.03415 -1.24396 D42 2.51968 0.00474 0.00000 0.02943 0.02768 2.54736 D43 -1.49859 0.00301 0.00000 -0.00003 0.00114 -1.49745 D44 2.95308 -0.00029 0.00000 -0.02821 -0.02749 2.92559 D45 0.39939 0.00462 0.00000 0.03606 0.03434 0.43373 D46 2.73475 0.00287 0.00000 -0.01041 -0.00942 2.72533 D47 0.90324 -0.00044 0.00000 -0.03859 -0.03805 0.86519 D48 -1.65045 0.00448 0.00000 0.02568 0.02378 -1.62668 D49 0.01584 0.00055 0.00000 0.03006 0.03020 0.04605 D50 -3.00454 0.00161 0.00000 0.03039 0.03066 -2.97388 D51 3.02584 -0.00142 0.00000 0.00626 0.00635 3.03219 D52 0.00545 -0.00036 0.00000 0.00659 0.00681 0.01227 D53 -0.47714 -0.00205 0.00000 0.03274 0.03281 -0.44434 D54 -2.48446 -0.00122 0.00000 0.03419 0.03437 -2.45010 D55 1.73905 -0.00137 0.00000 0.03516 0.03504 1.77409 D56 -0.02841 -0.00067 0.00000 0.02576 0.02586 -0.00255 D57 -2.08992 0.00028 0.00000 0.02656 0.02658 -2.06334 D58 2.15272 0.00072 0.00000 0.02675 0.02671 2.17943 D59 -2.23974 -0.00186 0.00000 0.02190 0.02223 -2.21751 D60 1.98193 -0.00091 0.00000 0.02271 0.02295 2.00488 D61 -0.05862 -0.00047 0.00000 0.02290 0.02309 -0.03553 D62 2.03621 -0.00189 0.00000 0.02412 0.02423 2.06044 D63 -0.02530 -0.00093 0.00000 0.02492 0.02494 -0.00036 D64 -2.06585 -0.00049 0.00000 0.02511 0.02508 -2.04077 D65 -0.53062 0.00028 0.00000 -0.03150 -0.03236 -0.56298 D66 -1.84427 0.00060 0.00000 -0.01594 -0.01636 -1.86063 D67 -0.00430 0.00111 0.00000 0.00363 0.00385 -0.00045 D68 2.45854 0.00344 0.00000 0.03145 0.03025 2.48879 D69 1.29407 0.00296 0.00000 -0.02736 -0.02748 1.26659 D70 3.13403 0.00347 0.00000 -0.00780 -0.00726 3.12677 D71 -0.68630 0.00581 0.00000 0.02002 0.01913 -0.66717 D72 -0.00306 -0.00083 0.00000 -0.01862 -0.01884 -0.02190 D73 3.14154 -0.00301 0.00000 -0.00809 -0.00861 3.13293 D74 0.19036 0.00124 0.00000 0.04052 0.04087 0.23123 D75 1.53076 0.00864 0.00000 0.09960 0.09966 1.63042 D76 -2.19609 0.01015 0.00000 0.11053 0.11103 -2.08506 D77 -1.33101 -0.00831 0.00000 -0.04723 -0.04701 -1.37802 D78 0.00939 -0.00090 0.00000 0.01184 0.01178 0.02117 D79 2.56572 0.00061 0.00000 0.02277 0.02316 2.58887 D80 2.64512 -0.00850 0.00000 -0.07392 -0.07463 2.57049 D81 -2.29766 -0.00109 0.00000 -0.01484 -0.01585 -2.31350 D82 0.25867 0.00042 0.00000 -0.00391 -0.00447 0.25420 D83 2.31360 0.00380 0.00000 0.06281 0.06373 2.37734 D84 -1.68648 0.00509 0.00000 0.09177 0.09277 -1.59372 D85 1.69987 0.00413 0.00000 0.00015 -0.00007 1.69980 D86 -1.50448 0.00093 0.00000 0.02057 0.02047 -1.48401 D87 -0.01164 0.00046 0.00000 -0.02358 -0.02363 -0.03528 D88 3.06720 -0.00274 0.00000 -0.00316 -0.00310 3.06410 D89 -2.68623 0.00043 0.00000 -0.02272 -0.02254 -2.70877 D90 0.39261 -0.00277 0.00000 -0.00230 -0.00201 0.39060 D91 0.00885 0.00024 0.00000 0.02587 0.02610 0.03495 D92 -3.07641 0.00307 0.00000 0.00710 0.00737 -3.06903 Item Value Threshold Converged? Maximum Force 0.011862 0.000450 NO RMS Force 0.003283 0.000300 NO Maximum Displacement 0.207687 0.001800 NO RMS Displacement 0.039380 0.001200 NO Predicted change in Energy=-9.113598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390177 1.404872 0.225632 2 6 0 -1.319364 -1.338353 0.194747 3 6 0 -1.054214 -0.671972 1.385830 4 6 0 -1.066335 0.749339 1.381157 5 1 0 -1.271682 2.483335 0.154978 6 1 0 -1.250071 -2.424583 0.172104 7 1 0 -0.702003 -1.206428 2.261460 8 1 0 -0.711539 1.294223 2.251572 9 6 0 -2.429905 -0.750899 -0.674030 10 1 0 -2.391175 -1.102032 -1.707391 11 1 0 -3.369294 -1.150929 -0.272332 12 6 0 -2.465616 0.804577 -0.655552 13 1 0 -3.424651 1.146727 -0.244322 14 1 0 -2.408146 1.209213 -1.671240 15 6 0 1.385480 -1.000464 0.355227 16 6 0 0.673778 -0.899970 -0.968580 17 6 0 0.649641 0.441010 -1.304500 18 6 0 1.360825 1.185074 -0.228409 19 8 0 1.756898 0.269821 0.757055 20 1 0 0.937827 -1.747887 -1.605783 21 1 0 0.672545 0.928310 -2.272688 22 8 0 1.615140 -1.976482 1.016738 23 8 0 1.639210 2.351105 -0.142229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.744312 0.000000 3 C 2.402543 1.390340 0.000000 4 C 1.367419 2.414549 1.421371 0.000000 5 H 1.087251 3.822192 3.393855 2.133641 0.000000 6 H 3.832391 1.088673 2.140826 3.401374 4.907995 7 H 3.381874 2.160982 1.084631 2.175476 4.286741 8 H 2.139445 3.395649 2.175513 1.086463 2.474561 9 C 2.556907 1.527473 2.478261 2.886837 3.533979 10 H 3.320112 2.196077 3.397121 3.836913 4.192438 11 H 3.270626 2.110806 2.887645 3.413013 4.217872 12 C 1.514400 2.574694 2.887818 2.471684 2.213745 13 H 2.103944 3.286432 3.403533 2.891669 2.565392 14 H 2.161635 3.340276 3.836361 3.365868 2.500002 15 C 3.675147 2.730587 2.668736 3.182096 4.386053 16 C 3.316376 2.349069 2.929366 3.357004 4.061275 17 C 2.726021 3.048091 3.373385 3.201936 3.161116 18 C 2.796869 3.705423 3.447725 2.944771 2.960162 19 O 3.387452 3.516504 3.030624 2.930885 3.799268 20 H 4.325918 2.916254 3.751742 4.378882 5.087774 21 H 3.274681 3.897910 4.350558 4.050471 3.477310 22 O 4.592530 3.113550 2.993898 3.840990 5.382038 23 O 3.194974 4.741182 4.327643 3.493756 2.929012 6 7 8 9 10 6 H 0.000000 7 H 2.479857 0.000000 8 H 4.294615 2.500688 0.000000 9 C 2.215664 3.436605 3.961622 0.000000 10 H 2.565883 4.314624 4.923068 1.092076 0.000000 11 H 2.512134 3.679351 4.405964 1.097195 1.737384 12 C 3.548244 3.957705 3.430438 1.555996 2.178776 13 H 4.201959 4.385099 3.689474 2.185213 2.874989 14 H 4.235980 4.920607 4.274828 2.199305 2.311590 15 C 3.001296 2.834383 3.641318 3.959648 4.304396 16 C 2.706806 3.524180 4.135573 3.121190 3.159210 17 C 3.741776 4.154163 3.902107 3.361806 3.433636 18 C 4.472898 4.021690 3.233715 4.279744 4.636351 19 O 4.079687 3.238632 3.062052 4.540836 5.016172 20 H 2.899258 4.235303 5.182087 3.633698 3.392595 21 H 4.573330 5.196633 4.745368 3.873067 3.718632 22 O 3.020536 2.740705 4.199495 4.552267 4.923017 23 O 5.590523 4.890301 3.517571 5.144214 5.533343 11 12 13 14 15 11 H 0.000000 12 C 2.188035 0.000000 13 H 2.298494 1.098146 0.000000 14 H 2.907064 1.094831 1.753079 0.000000 15 C 4.798369 4.371589 5.301627 4.835374 0.000000 16 C 4.110252 3.585982 4.637957 3.800085 1.506347 17 C 4.444263 3.202833 4.268709 3.174066 2.318189 18 C 5.275686 3.868964 4.785657 4.035776 2.262259 19 O 5.418118 4.484534 5.349782 4.911890 1.383127 20 H 4.548158 4.359063 5.409582 4.465899 2.145832 21 H 4.965996 3.532491 4.577007 3.151396 3.336823 22 O 5.214194 5.213771 6.061699 5.793160 1.201229 23 O 6.112796 4.416429 5.206115 4.474693 3.397772 16 17 18 19 20 16 C 0.000000 17 C 1.382625 0.000000 18 C 2.316743 1.489090 0.000000 19 O 2.349335 2.346345 1.402035 0.000000 20 H 1.093029 2.228248 3.267774 3.213258 0.000000 21 H 2.245731 1.084147 2.172265 3.284627 2.770770 22 O 2.446738 3.487779 3.407419 2.265702 2.718203 23 O 3.490616 2.445114 1.201895 2.270309 4.408589 21 22 23 21 H 0.000000 22 O 4.488499 0.000000 23 O 2.738182 4.480155 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 -1.241382 -1.310872 -0.566805 2 6 0 -1.266678 1.356822 0.076636 3 6 0 -0.864646 0.976253 -1.198739 4 6 0 -0.829112 -0.410263 -1.509552 5 1 0 -1.093927 -2.376474 -0.724496 6 1 0 -1.236672 2.411286 0.345739 7 1 0 -0.447267 1.696675 -1.893873 8 1 0 -0.373183 -0.742996 -2.437894 9 6 0 -2.435902 0.577700 0.675850 10 1 0 -2.509681 0.689653 1.759664 11 1 0 -3.344785 1.046674 0.278570 12 6 0 -2.417048 -0.934683 0.310520 13 1 0 -3.319458 -1.187197 -0.262034 14 1 0 -2.444920 -1.555212 1.212088 15 6 0 1.450827 1.093901 0.122964 16 6 0 0.617638 0.692323 1.311919 17 6 0 0.606310 -0.689993 1.338906 18 6 0 1.443458 -1.166911 0.203512 19 8 0 1.902268 -0.050311 -0.509508 20 1 0 0.789692 1.379488 2.144334 21 1 0 0.551465 -1.380878 2.172599 22 8 0 1.710568 2.195514 -0.279447 23 8 0 1.768156 -2.281038 -0.109290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1880777 0.8774503 0.6779052 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6046550641 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.55D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.000844 0.009952 0.004580 Ang= -1.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.654524256 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022270769 0.007545748 0.001642064 2 6 -0.022871030 -0.006699075 0.009519340 3 6 -0.005630882 -0.002108217 -0.005239646 4 6 0.000870480 -0.001794245 0.003881150 5 1 0.004182357 -0.000357274 -0.000205280 6 1 0.003786106 0.000725611 0.000425466 7 1 0.005165709 0.000311243 -0.001673506 8 1 0.006143706 -0.000785401 -0.001820720 9 6 0.008053462 0.002666566 -0.005721986 10 1 0.003963527 -0.003071823 -0.001547383 11 1 0.000384082 0.000149652 0.001113433 12 6 0.007644327 -0.001906608 -0.006115049 13 1 -0.000024111 0.000759074 -0.000536675 14 1 -0.000158438 -0.000111958 -0.000024243 15 6 -0.001064555 -0.000321640 -0.001941100 16 6 0.023949122 0.006606737 0.008289455 17 6 0.021973616 0.001875662 0.011539368 18 6 -0.005009689 0.002267584 -0.003868290 19 8 -0.002515746 -0.001307665 0.000401946 20 1 -0.023156806 0.001502322 -0.003670999 21 1 -0.014059774 -0.004114492 -0.001864484 22 8 0.007017363 -0.003147855 -0.001127228 23 8 0.003627943 0.001316056 -0.001455635 ------------------------------------------------------------------- Cartesian Forces: Max 0.023949122 RMS 0.007466033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009291714 RMS 0.002587567 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03208 -0.00439 0.00196 0.00467 0.00935 Eigenvalues --- 0.01109 0.01241 0.01360 0.01618 0.01980 Eigenvalues --- 0.02086 0.02438 0.02622 0.02833 0.03103 Eigenvalues --- 0.03472 0.03595 0.03785 0.03907 0.04061 Eigenvalues --- 0.04329 0.04813 0.05003 0.05292 0.06089 Eigenvalues --- 0.06604 0.06765 0.07394 0.08195 0.08856 Eigenvalues --- 0.10105 0.10403 0.11888 0.12039 0.13443 Eigenvalues --- 0.14212 0.15654 0.16738 0.18612 0.19339 Eigenvalues --- 0.20373 0.22525 0.22968 0.23672 0.25741 Eigenvalues --- 0.26032 0.28725 0.29664 0.30516 0.31981 Eigenvalues --- 0.32514 0.33231 0.33827 0.34103 0.34205 Eigenvalues --- 0.34805 0.34898 0.36343 0.36426 0.49084 Eigenvalues --- 0.52371 0.92986 0.944471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D28 D71 1 0.54689 0.53473 -0.15821 0.15085 0.14464 D4 D83 D75 D77 A42 1 -0.14360 -0.13317 -0.12666 0.12458 -0.11897 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05360 -0.09836 0.01054 -0.03208 2 R2 0.00212 0.00155 -0.00694 -0.00439 3 R3 0.01515 0.01031 -0.00098 0.00196 4 R4 -0.57114 0.54689 -0.01359 0.00467 5 R5 0.04097 -0.05613 0.01186 0.00935 6 R6 0.00163 0.00110 -0.00276 0.01109 7 R7 0.01241 -0.03977 -0.00222 0.01241 8 R8 -0.47678 0.53473 0.00252 0.01360 9 R9 -0.05079 0.07807 -0.01503 0.01618 10 R10 0.00048 0.00118 -0.00573 0.01980 11 R11 -0.00016 0.00065 0.00067 0.02086 12 R12 -0.00719 0.00287 -0.00410 0.02438 13 R13 -0.00150 0.00029 0.00201 0.02622 14 R14 0.01620 0.00635 -0.00100 0.02833 15 R15 -0.29605 0.03673 0.00038 0.03103 16 R16 -0.00148 -0.00116 -0.00039 0.03472 17 R17 0.00033 0.00152 -0.00149 0.03595 18 R18 0.00715 -0.03425 -0.00202 0.03785 19 R19 0.01223 0.01313 0.00228 0.03907 20 R20 -0.00128 0.00080 -0.00163 0.04061 21 R21 0.05066 -0.09557 -0.00098 0.04329 22 R22 0.00519 -0.01314 -0.00200 0.04813 23 R23 0.00620 -0.01432 0.00125 0.05003 24 R24 0.00474 -0.00071 -0.00295 0.05292 25 R25 0.00150 0.00174 -0.00402 0.06089 26 R26 -0.00152 -0.00152 -0.00184 0.06604 27 A1 -0.03567 0.00028 -0.00060 0.06765 28 A2 -0.00887 0.04508 -0.00111 0.07394 29 A3 0.01052 -0.00119 0.00533 0.08195 30 A4 -0.01015 -0.00096 -0.00313 0.08856 31 A5 0.02597 0.00029 -0.00169 0.10105 32 A6 0.08084 -0.09208 0.00003 0.10403 33 A7 -0.02724 0.00808 0.00392 0.11888 34 A8 -0.01434 0.05210 0.00109 0.12039 35 A9 0.00894 -0.00484 -0.00101 0.13443 36 A10 -0.01145 0.01973 0.00186 0.14212 37 A11 0.03353 -0.04428 -0.00371 0.15654 38 A12 0.04388 -0.08391 -0.00132 0.16738 39 A13 -0.02093 0.02240 0.00290 0.18612 40 A14 0.00393 -0.00023 0.00073 0.19339 41 A15 0.02008 -0.02722 0.00130 0.20373 42 A16 -0.01750 -0.00274 -0.00078 0.22525 43 A17 0.00363 0.01330 0.00314 0.22968 44 A18 0.01628 -0.01491 -0.00408 0.23672 45 A19 -0.01073 0.00228 0.00049 0.25741 46 A20 0.00086 -0.01093 0.00194 0.26032 47 A21 -0.00673 0.00079 -0.00200 0.28725 48 A22 0.01343 0.00039 -0.00010 0.29664 49 A23 0.00091 0.01680 -0.00211 0.30516 50 A24 0.00425 -0.01110 0.00038 0.31981 51 A25 -0.02915 0.09595 0.00068 0.32514 52 A26 -0.03863 0.01971 0.00026 0.33231 53 A27 0.01793 -0.01314 0.00028 0.33827 54 A28 0.00324 0.00179 0.00008 0.34103 55 A29 0.00280 -0.01712 -0.00031 0.34205 56 A30 0.01790 0.00783 0.00025 0.34805 57 A31 -0.00104 -0.00180 -0.00026 0.34898 58 A32 0.00223 -0.01897 0.00057 0.36343 59 A33 -0.00033 0.00877 0.00009 0.36426 60 A34 -0.00184 0.01090 0.01053 0.49084 61 A35 0.07254 -0.11507 0.00466 0.52371 62 A36 0.01067 -0.02644 0.00201 0.92986 63 A37 0.02789 -0.00329 0.00543 0.94447 64 A38 -0.01472 0.02699 0.000001000.00000 65 A39 0.01241 0.06366 0.000001000.00000 66 A40 -0.06081 0.00893 0.000001000.00000 67 A41 0.02850 -0.00810 0.000001000.00000 68 A42 0.09175 -0.11897 0.000001000.00000 69 A43 0.04135 0.03160 0.000001000.00000 70 A44 0.00650 0.01509 0.000001000.00000 71 A45 -0.09211 -0.00358 0.000001000.00000 72 A46 0.02027 0.02688 0.000001000.00000 73 A47 -0.00735 -0.01710 0.000001000.00000 74 A48 0.00061 -0.00148 0.000001000.00000 75 A49 0.00705 0.01705 0.000001000.00000 76 A50 0.01361 -0.00520 0.000001000.00000 77 A51 0.03807 0.01308 0.000001000.00000 78 D1 -0.02842 -0.00418 0.000001000.00000 79 D2 -0.00482 -0.04587 0.000001000.00000 80 D3 0.09459 -0.10191 0.000001000.00000 81 D4 0.11819 -0.14360 0.000001000.00000 82 D5 -0.00252 -0.00453 0.000001000.00000 83 D6 0.02108 -0.04622 0.000001000.00000 84 D7 -0.10005 0.09208 0.000001000.00000 85 D8 -0.10724 0.07386 0.000001000.00000 86 D9 -0.09692 0.06534 0.000001000.00000 87 D10 0.02454 -0.00071 0.000001000.00000 88 D11 0.01735 -0.01893 0.000001000.00000 89 D12 0.02767 -0.02745 0.000001000.00000 90 D13 -0.04476 0.04716 0.000001000.00000 91 D14 -0.05195 0.02894 0.000001000.00000 92 D15 -0.04163 0.02041 0.000001000.00000 93 D16 0.05760 -0.01447 0.000001000.00000 94 D17 0.04030 -0.01137 0.000001000.00000 95 D18 -0.00696 0.00111 0.000001000.00000 96 D19 0.03133 -0.01452 0.000001000.00000 97 D20 0.01402 -0.01142 0.000001000.00000 98 D21 -0.03324 0.00106 0.000001000.00000 99 D22 0.05035 -0.04340 0.000001000.00000 100 D23 0.03305 -0.04029 0.000001000.00000 101 D24 -0.01422 -0.02782 0.000001000.00000 102 D25 0.00469 -0.02265 0.000001000.00000 103 D26 -0.01941 0.01637 0.000001000.00000 104 D27 -0.08355 0.11184 0.000001000.00000 105 D28 -0.10764 0.15085 0.000001000.00000 106 D29 -0.03191 0.03027 0.000001000.00000 107 D30 -0.05601 0.06929 0.000001000.00000 108 D31 0.05337 -0.08271 0.000001000.00000 109 D32 0.06455 -0.08758 0.000001000.00000 110 D33 0.06644 -0.10810 0.000001000.00000 111 D34 -0.03685 0.04117 0.000001000.00000 112 D35 -0.02567 0.03631 0.000001000.00000 113 D36 -0.02378 0.01578 0.000001000.00000 114 D37 0.02208 -0.04912 0.000001000.00000 115 D38 0.03326 -0.05398 0.000001000.00000 116 D39 0.03515 -0.07451 0.000001000.00000 117 D40 0.04514 -0.01250 0.000001000.00000 118 D41 0.03847 -0.00534 0.000001000.00000 119 D42 0.08853 0.01161 0.000001000.00000 120 D43 0.06203 -0.00738 0.000001000.00000 121 D44 0.05535 -0.00021 0.000001000.00000 122 D45 0.10541 0.01674 0.000001000.00000 123 D46 0.04928 0.01191 0.000001000.00000 124 D47 0.04260 0.01907 0.000001000.00000 125 D48 0.09266 0.03602 0.000001000.00000 126 D49 0.00665 -0.01474 0.000001000.00000 127 D50 -0.01579 0.02443 0.000001000.00000 128 D51 0.02898 -0.05080 0.000001000.00000 129 D52 0.00655 -0.01164 0.000001000.00000 130 D53 0.01912 -0.05115 0.000001000.00000 131 D54 0.01545 -0.03948 0.000001000.00000 132 D55 0.00274 -0.03498 0.000001000.00000 133 D56 0.02113 0.00198 0.000001000.00000 134 D57 0.02105 0.01747 0.000001000.00000 135 D58 0.00998 0.02546 0.000001000.00000 136 D59 0.03981 -0.01514 0.000001000.00000 137 D60 0.03973 0.00034 0.000001000.00000 138 D61 0.02866 0.00834 0.000001000.00000 139 D62 0.02080 -0.01888 0.000001000.00000 140 D63 0.02072 -0.00339 0.000001000.00000 141 D64 0.00965 0.00460 0.000001000.00000 142 D65 0.11295 -0.02609 0.000001000.00000 143 D66 -0.03578 0.04795 0.000001000.00000 144 D67 -0.00361 -0.01287 0.000001000.00000 145 D68 -0.09410 0.08915 0.000001000.00000 146 D69 -0.03097 0.10344 0.000001000.00000 147 D70 0.00120 0.04262 0.000001000.00000 148 D71 -0.08929 0.14464 0.000001000.00000 149 D72 0.00687 0.02283 0.000001000.00000 150 D73 0.00243 -0.02826 0.000001000.00000 151 D74 -0.02993 -0.00056 0.000001000.00000 152 D75 0.07672 -0.12666 0.000001000.00000 153 D76 -0.03888 -0.03975 0.000001000.00000 154 D77 -0.10767 0.12458 0.000001000.00000 155 D78 -0.00101 -0.00151 0.000001000.00000 156 D79 -0.11662 0.08539 0.000001000.00000 157 D80 -0.03830 -0.03211 0.000001000.00000 158 D81 0.06836 -0.15821 0.000001000.00000 159 D82 -0.04725 -0.07130 0.000001000.00000 160 D83 0.09722 -0.13317 0.000001000.00000 161 D84 0.01483 0.01390 0.000001000.00000 162 D85 0.06034 -0.02912 0.000001000.00000 163 D86 0.06897 -0.07142 0.000001000.00000 164 D87 0.00538 0.01572 0.000001000.00000 165 D88 0.01401 -0.02658 0.000001000.00000 166 D89 0.14051 -0.04456 0.000001000.00000 167 D90 0.14914 -0.08686 0.000001000.00000 168 D91 -0.00754 -0.02440 0.000001000.00000 169 D92 -0.01508 0.01371 0.000001000.00000 RFO step: Lambda0=3.155423650D-03 Lambda=-2.29836995D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.03361754 RMS(Int)= 0.00227498 Iteration 2 RMS(Cart)= 0.00233437 RMS(Int)= 0.00042385 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00042385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58405 0.00499 0.00000 0.04854 0.04844 2.63248 R2 2.05461 0.00012 0.00000 -0.00013 -0.00013 2.05447 R3 2.86180 -0.00055 0.00000 -0.00913 -0.00915 2.85265 R4 5.15143 0.00253 0.00000 -0.06152 -0.06123 5.09020 R5 2.62736 -0.00380 0.00000 -0.01017 -0.01051 2.61685 R6 2.05729 -0.00050 0.00000 -0.00020 -0.00020 2.05710 R7 2.88651 -0.00095 0.00000 0.00402 0.00415 2.89065 R8 4.43910 0.00929 0.00000 -0.10945 -0.10913 4.32997 R9 2.68600 0.00364 0.00000 -0.01009 -0.01055 2.67545 R10 2.04965 0.00017 0.00000 0.00054 0.00054 2.05019 R11 2.05312 0.00016 0.00000 -0.00036 -0.00036 2.05276 R12 2.06372 0.00069 0.00000 0.00150 0.00126 2.06499 R13 2.07340 0.00003 0.00000 0.00044 0.00044 2.07384 R14 2.94041 0.00016 0.00000 0.00089 0.00092 2.94133 R15 6.41108 -0.00698 0.00000 -0.22572 -0.22600 6.18508 R16 2.07520 0.00006 0.00000 0.00081 0.00081 2.07601 R17 2.06893 -0.00002 0.00000 -0.00014 -0.00014 2.06879 R18 2.84658 -0.00070 0.00000 -0.00162 -0.00150 2.84508 R19 2.61373 0.00028 0.00000 -0.00494 -0.00491 2.60882 R20 2.26999 0.00328 0.00000 0.00181 0.00181 2.27181 R21 2.61278 -0.00155 0.00000 0.01040 0.01079 2.62357 R22 2.06552 -0.00101 0.00000 -0.00151 -0.00131 2.06421 R23 2.81397 -0.00374 0.00000 -0.01998 -0.02008 2.79390 R24 2.04874 -0.00048 0.00000 -0.00155 -0.00155 2.04719 R25 2.64946 0.00160 0.00000 0.00967 0.00959 2.65905 R26 2.27125 0.00201 0.00000 0.00117 0.00117 2.27243 A1 2.09974 0.00084 0.00000 0.00038 -0.00006 2.09968 A2 2.05992 0.00125 0.00000 -0.00015 -0.00018 2.05975 A3 1.69876 -0.00269 0.00000 -0.02335 -0.02317 1.67559 A4 2.01836 0.00028 0.00000 0.01213 0.01222 2.03058 A5 1.80564 -0.00128 0.00000 -0.00302 -0.00314 1.80251 A6 1.63546 -0.00086 0.00000 0.00139 0.00128 1.63674 A7 2.07590 -0.00020 0.00000 -0.00326 -0.00338 2.07252 A8 2.02815 0.00244 0.00000 0.01326 0.01331 2.04146 A9 1.74467 -0.00284 0.00000 -0.01497 -0.01508 1.72958 A10 2.00223 0.00051 0.00000 -0.00178 -0.00182 2.00041 A11 1.69300 -0.00003 0.00000 0.00472 0.00485 1.69785 A12 1.83738 -0.00168 0.00000 -0.00350 -0.00342 1.83396 A13 2.06557 0.00155 0.00000 0.00096 0.00074 2.06631 A14 2.11456 -0.00121 0.00000 -0.00443 -0.00434 2.11022 A15 2.09227 -0.00057 0.00000 0.00162 0.00167 2.09393 A16 2.07621 -0.00181 0.00000 -0.00022 -0.00016 2.07606 A17 2.11054 0.00119 0.00000 -0.00459 -0.00464 2.10590 A18 2.08988 0.00049 0.00000 0.00401 0.00397 2.09384 A19 1.97007 0.00092 0.00000 0.00209 0.00176 1.97183 A20 1.84837 -0.00125 0.00000 -0.00354 -0.00337 1.84500 A21 1.97621 0.00059 0.00000 0.00472 0.00457 1.98077 A22 1.83337 -0.00030 0.00000 -0.00044 -0.00054 1.83283 A23 1.91078 -0.00002 0.00000 -0.00057 -0.00014 1.91064 A24 1.91822 -0.00006 0.00000 -0.00294 -0.00299 1.91523 A25 1.63852 0.00015 0.00000 -0.00163 -0.00249 1.63602 A26 1.96803 0.00095 0.00000 -0.00036 -0.00067 1.96736 A27 1.85332 -0.00077 0.00000 0.00065 0.00075 1.85407 A28 1.93481 0.00011 0.00000 0.00120 0.00130 1.93611 A29 1.91342 -0.00048 0.00000 -0.00014 -0.00013 1.91329 A30 1.93611 0.00017 0.00000 0.00036 0.00052 1.93663 A31 1.85261 -0.00010 0.00000 -0.00182 -0.00187 1.85074 A32 1.89750 -0.00164 0.00000 0.00260 0.00272 1.90022 A33 2.25042 0.00149 0.00000 -0.00207 -0.00215 2.24826 A34 2.13518 0.00017 0.00000 -0.00066 -0.00074 2.13445 A35 1.52399 0.00673 0.00000 0.07087 0.07093 1.59492 A36 1.86137 -0.00089 0.00000 0.01360 0.01341 1.87478 A37 1.92720 -0.00457 0.00000 -0.06412 -0.06484 1.86236 A38 1.86134 0.00007 0.00000 -0.01138 -0.01197 1.84937 A39 1.92457 -0.00055 0.00000 0.01987 0.02156 1.94612 A40 2.23314 0.00124 0.00000 -0.00195 -0.00337 2.22977 A41 1.79222 0.00147 0.00000 -0.00710 -0.00711 1.78511 A42 1.34393 0.00520 0.00000 0.03695 0.03660 1.38053 A43 1.93708 -0.00508 0.00000 -0.04627 -0.04734 1.88975 A44 1.87624 0.00229 0.00000 0.01363 0.01393 1.89017 A45 2.28173 -0.00166 0.00000 -0.00739 -0.00973 2.27200 A46 1.99399 0.00027 0.00000 0.01880 0.01957 2.01356 A47 1.89301 -0.00197 0.00000 -0.00839 -0.00858 1.88443 A48 2.27471 0.00106 0.00000 0.00887 0.00897 2.28368 A49 2.11471 0.00082 0.00000 -0.00058 -0.00049 2.11422 A50 1.89598 0.00126 0.00000 0.00339 0.00327 1.89925 A51 1.19473 0.00535 0.00000 0.06053 0.06095 1.25567 D1 -2.99088 0.00066 0.00000 0.01099 0.01103 -2.97984 D2 0.02756 -0.00058 0.00000 0.00387 0.00385 0.03141 D3 0.64781 -0.00462 0.00000 -0.01961 -0.01951 0.62830 D4 -2.61694 -0.00586 0.00000 -0.02673 -0.02670 -2.64363 D5 -1.06576 -0.00240 0.00000 -0.00819 -0.00813 -1.07389 D6 1.95268 -0.00364 0.00000 -0.01531 -0.01532 1.93736 D7 -0.63277 0.00402 0.00000 0.00123 0.00127 -0.63151 D8 1.46296 0.00347 0.00000 0.00127 0.00122 1.46417 D9 -2.81546 0.00299 0.00000 0.00009 0.00007 -2.81538 D10 2.98309 -0.00117 0.00000 -0.02485 -0.02479 2.95830 D11 -1.20437 -0.00171 0.00000 -0.02480 -0.02484 -1.22921 D12 0.80040 -0.00220 0.00000 -0.02599 -0.02598 0.77442 D13 1.11833 0.00067 0.00000 -0.02475 -0.02455 1.09378 D14 -3.06913 0.00012 0.00000 -0.02470 -0.02460 -3.09373 D15 -1.06435 -0.00037 0.00000 -0.02589 -0.02574 -1.09010 D16 0.75840 0.00126 0.00000 -0.01147 -0.01147 0.74693 D17 -1.07996 -0.00174 0.00000 -0.03319 -0.03323 -1.11319 D18 -3.02210 -0.00420 0.00000 -0.06985 -0.06891 -3.09101 D19 2.91627 0.00076 0.00000 -0.02071 -0.02084 2.89543 D20 1.07791 -0.00224 0.00000 -0.04243 -0.04260 1.03531 D21 -0.86423 -0.00470 0.00000 -0.07910 -0.07829 -0.94252 D22 -1.31654 0.00054 0.00000 -0.00818 -0.00829 -1.32482 D23 3.12829 -0.00246 0.00000 -0.02991 -0.03005 3.09824 D24 1.18615 -0.00492 0.00000 -0.06657 -0.06573 1.12042 D25 3.07401 -0.00118 0.00000 -0.00249 -0.00254 3.07146 D26 0.08994 0.00050 0.00000 0.01071 0.01070 0.10064 D27 -0.70318 0.00341 0.00000 0.01010 0.01003 -0.69315 D28 2.59593 0.00509 0.00000 0.02330 0.02327 2.61920 D29 1.26235 0.00066 0.00000 0.00212 0.00192 1.26427 D30 -1.72173 0.00234 0.00000 0.01532 0.01517 -1.70656 D31 2.82788 -0.00171 0.00000 -0.02055 -0.02035 2.80753 D32 -1.45859 -0.00235 0.00000 -0.02211 -0.02210 -1.48069 D33 0.64453 -0.00292 0.00000 -0.02535 -0.02538 0.61915 D34 -0.92257 0.00238 0.00000 -0.00934 -0.00916 -0.93173 D35 1.07415 0.00174 0.00000 -0.01090 -0.01092 1.06323 D36 -3.10592 0.00117 0.00000 -0.01414 -0.01420 -3.12011 D37 0.91625 0.00162 0.00000 -0.00646 -0.00610 0.91015 D38 2.91296 0.00098 0.00000 -0.00802 -0.00785 2.90511 D39 -1.26710 0.00041 0.00000 -0.01126 -0.01113 -1.27823 D40 0.61618 0.00117 0.00000 -0.01750 -0.01653 0.59965 D41 -1.24396 -0.00088 0.00000 -0.02729 -0.02753 -1.27149 D42 2.54736 0.00272 0.00000 0.02494 0.02380 2.57117 D43 -1.49745 0.00210 0.00000 -0.01168 -0.01059 -1.50805 D44 2.92559 0.00005 0.00000 -0.02147 -0.02159 2.90400 D45 0.43373 0.00365 0.00000 0.03076 0.02974 0.46347 D46 2.72533 0.00204 0.00000 -0.01053 -0.00947 2.71586 D47 0.86519 -0.00001 0.00000 -0.02032 -0.02047 0.84472 D48 -1.62668 0.00359 0.00000 0.03190 0.03087 -1.59581 D49 0.04605 0.00037 0.00000 0.01425 0.01418 0.06023 D50 -2.97388 0.00154 0.00000 0.02190 0.02194 -2.95194 D51 3.03219 -0.00135 0.00000 0.00066 0.00051 3.03270 D52 0.01227 -0.00018 0.00000 0.00831 0.00826 0.02053 D53 -0.44434 -0.00211 0.00000 0.02163 0.02186 -0.42248 D54 -2.45010 -0.00089 0.00000 0.02507 0.02532 -2.42477 D55 1.77409 -0.00064 0.00000 0.02903 0.02918 1.80327 D56 -0.00255 0.00010 0.00000 0.02675 0.02664 0.02410 D57 -2.06334 0.00079 0.00000 0.02625 0.02620 -2.03713 D58 2.17943 0.00110 0.00000 0.02835 0.02826 2.20769 D59 -2.21751 -0.00156 0.00000 0.02081 0.02088 -2.19663 D60 2.00488 -0.00087 0.00000 0.02031 0.02045 2.02533 D61 -0.03553 -0.00056 0.00000 0.02242 0.02250 -0.01303 D62 2.06044 -0.00115 0.00000 0.02330 0.02327 2.08371 D63 -0.00036 -0.00046 0.00000 0.02280 0.02283 0.02248 D64 -2.04077 -0.00015 0.00000 0.02490 0.02489 -2.01588 D65 -0.56298 0.00024 0.00000 -0.02117 -0.02215 -0.58513 D66 -1.86063 0.00019 0.00000 -0.00466 -0.00446 -1.86509 D67 -0.00045 0.00126 0.00000 0.03021 0.03012 0.02967 D68 2.48879 0.00258 0.00000 0.03541 0.03430 2.52309 D69 1.26659 0.00216 0.00000 -0.01503 -0.01462 1.25197 D70 3.12677 0.00324 0.00000 0.01985 0.01995 -3.13647 D71 -0.66717 0.00456 0.00000 0.02504 0.02414 -0.64304 D72 -0.02190 -0.00081 0.00000 -0.02627 -0.02654 -0.04844 D73 3.13293 -0.00264 0.00000 -0.01671 -0.01715 3.11577 D74 0.23123 -0.00038 0.00000 0.01713 0.01747 0.24870 D75 1.63042 0.00596 0.00000 0.05677 0.05681 1.68722 D76 -2.08506 0.00815 0.00000 0.11460 0.11472 -1.97034 D77 -1.37802 -0.00745 0.00000 -0.06074 -0.06036 -1.43838 D78 0.02117 -0.00111 0.00000 -0.02110 -0.02102 0.00015 D79 2.58887 0.00108 0.00000 0.03672 0.03690 2.62577 D80 2.57049 -0.00804 0.00000 -0.07709 -0.07714 2.49335 D81 -2.31350 -0.00170 0.00000 -0.03745 -0.03780 -2.35131 D82 0.25420 0.00049 0.00000 0.02038 0.02011 0.27432 D83 2.37734 0.00372 0.00000 0.06604 0.06650 2.44384 D84 -1.59372 0.00458 0.00000 0.07141 0.07153 -1.52219 D85 1.69980 0.00333 0.00000 0.00655 0.00698 1.70678 D86 -1.48401 0.00068 0.00000 0.00371 0.00412 -1.47989 D87 -0.03528 0.00071 0.00000 0.00619 0.00608 -0.02920 D88 3.06410 -0.00193 0.00000 0.00335 0.00323 3.06732 D89 -2.70877 -0.00022 0.00000 -0.03154 -0.03165 -2.74043 D90 0.39060 -0.00286 0.00000 -0.03437 -0.03450 0.35610 D91 0.03495 0.00009 0.00000 0.01311 0.01329 0.04824 D92 -3.06903 0.00243 0.00000 0.01533 0.01551 -3.05352 Item Value Threshold Converged? Maximum Force 0.009292 0.000450 NO RMS Force 0.002588 0.000300 NO Maximum Displacement 0.184064 0.001800 NO RMS Displacement 0.033917 0.001200 NO Predicted change in Energy=-8.048579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396982 1.408284 0.221240 2 6 0 -1.324338 -1.340029 0.186616 3 6 0 -1.059175 -0.688922 1.379663 4 6 0 -1.059870 0.726837 1.388534 5 1 0 -1.260962 2.484938 0.155842 6 1 0 -1.260250 -2.426321 0.157552 7 1 0 -0.702634 -1.236209 2.245915 8 1 0 -0.685598 1.264217 2.255212 9 6 0 -2.416482 -0.742218 -0.702050 10 1 0 -2.354266 -1.079401 -1.739607 11 1 0 -3.362698 -1.151859 -0.326260 12 6 0 -2.465107 0.813039 -0.663951 13 1 0 -3.427169 1.142004 -0.247914 14 1 0 -2.413602 1.231334 -1.674329 15 6 0 1.417564 -0.981667 0.378501 16 6 0 0.640439 -0.903869 -0.908632 17 6 0 0.627820 0.437495 -1.266487 18 6 0 1.373734 1.198396 -0.241547 19 8 0 1.795752 0.293137 0.749594 20 1 0 0.840424 -1.765310 -1.549819 21 1 0 0.581879 0.899279 -2.245383 22 8 0 1.681160 -1.948674 1.042331 23 8 0 1.667534 2.363125 -0.185575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.749491 0.000000 3 C 2.419572 1.384779 0.000000 4 C 1.393050 2.405512 1.415787 0.000000 5 H 1.087181 3.825616 3.407615 2.156591 0.000000 6 H 3.837570 1.088568 2.133668 3.390851 4.911259 7 H 3.402172 2.153603 1.084914 2.171698 4.304308 8 H 2.159599 3.386618 2.172763 1.086273 2.495708 9 C 2.552744 1.529668 2.485689 2.892932 3.533516 10 H 3.309062 2.199775 3.399938 3.837085 4.182410 11 H 3.273855 2.110299 2.903567 3.431186 4.228003 12 C 1.509560 2.580799 2.899808 2.488938 2.217492 13 H 2.100636 3.281951 3.407153 2.907650 2.580493 14 H 2.158242 3.355820 3.853404 3.386479 2.499926 15 C 3.695710 2.771871 2.687427 3.174403 4.386505 16 C 3.282338 2.291321 2.858529 3.290475 4.028950 17 C 2.693620 3.013640 3.334198 3.159296 3.127705 18 C 2.816930 3.729145 3.479848 2.966810 2.958840 19 O 3.422902 3.566390 3.084159 2.958195 3.807891 20 H 4.267825 2.807537 3.653622 4.296025 5.038820 21 H 3.203000 3.816121 4.284437 3.991294 3.417054 22 O 4.627993 3.183664 3.034833 3.845968 5.394336 23 O 3.235503 4.775267 4.381769 3.548801 2.950846 6 7 8 9 10 6 H 0.000000 7 H 2.467501 0.000000 8 H 4.283745 2.500502 0.000000 9 C 2.216301 3.445548 3.970786 0.000000 10 H 2.571045 4.317043 4.922964 1.092743 0.000000 11 H 2.505716 3.701235 4.434895 1.097428 1.737738 12 C 3.552464 3.971530 3.448438 1.556483 2.179599 13 H 4.194387 4.392969 3.714403 2.185868 2.882865 14 H 4.250229 4.938066 4.292829 2.200055 2.312419 15 C 3.050661 2.836771 3.604072 3.990594 4.326966 16 C 2.658425 3.444628 4.058187 3.068155 3.112810 17 C 3.714046 4.111978 3.848493 3.313320 3.379002 18 C 4.498414 4.052910 3.237126 4.282965 4.618499 19 O 4.133413 3.289348 3.060552 4.574073 5.030172 20 H 2.786554 4.131413 5.097552 3.517509 3.273001 21 H 4.497460 5.136345 4.689886 3.750541 3.576581 22 O 3.108517 2.763819 4.170767 4.614009 4.977899 23 O 5.623917 4.948237 3.564024 5.156461 5.517325 11 12 13 14 15 11 H 0.000000 12 C 2.186442 0.000000 13 H 2.296106 1.098576 0.000000 14 H 2.897876 1.094755 1.752130 0.000000 15 C 4.834931 4.402592 5.326708 4.877430 0.000000 16 C 4.052871 3.556973 4.600824 3.804280 1.505553 17 C 4.397080 3.173371 4.239902 3.169663 2.311645 18 C 5.288163 3.881189 4.801239 4.049428 2.266949 19 O 5.463980 4.519217 5.384654 4.947148 1.380529 20 H 4.420368 4.284762 5.325391 4.425389 2.160000 21 H 4.842509 3.434020 4.485674 3.067454 3.334830 22 O 5.286631 5.265927 6.108359 5.853185 1.202188 23 O 6.138252 4.439632 5.239373 4.489211 3.401221 16 17 18 19 20 16 C 0.000000 17 C 1.388336 0.000000 18 C 2.324273 1.478466 0.000000 19 O 2.348890 2.334413 1.407108 0.000000 20 H 1.092334 2.231104 3.283222 3.230658 0.000000 21 H 2.245367 1.083324 2.175285 3.287975 2.765987 22 O 2.445604 3.483385 3.412756 2.263745 2.731245 23 O 3.500141 2.440784 1.202516 2.275046 4.425974 21 22 23 21 H 0.000000 22 O 4.486459 0.000000 23 O 2.750327 4.483252 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 -1.252641 -1.300409 -0.598308 2 6 0 -1.282048 1.360779 0.092284 3 6 0 -0.865554 1.015469 -1.182435 4 6 0 -0.814896 -0.357231 -1.525338 5 1 0 -1.086323 -2.360352 -0.773863 6 1 0 -1.260203 2.409269 0.384127 7 1 0 -0.436512 1.756703 -1.848417 8 1 0 -0.329595 -0.669036 -2.445799 9 6 0 -2.442492 0.558783 0.683940 10 1 0 -2.505660 0.639177 1.771890 11 1 0 -3.356138 1.038077 0.309939 12 6 0 -2.431302 -0.942819 0.274421 13 1 0 -3.330024 -1.171302 -0.314615 14 1 0 -2.475267 -1.589660 1.156551 15 6 0 1.475451 1.082237 0.135710 16 6 0 0.566059 0.692854 1.270644 17 6 0 0.562292 -0.695211 1.297830 18 6 0 1.441976 -1.183101 0.214326 19 8 0 1.936922 -0.063883 -0.480176 20 1 0 0.664256 1.378110 2.115614 21 1 0 0.426499 -1.377612 2.128179 22 8 0 1.775182 2.181948 -0.246458 23 8 0 1.781384 -2.298250 -0.081122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1950938 0.8707913 0.6703541 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7882374141 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.005505 0.005812 0.002361 Ang= -0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.661388996 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011057304 -0.004598794 0.017144878 2 6 -0.019106490 -0.008986575 -0.000645361 3 6 -0.004402427 0.002579791 0.001637439 4 6 -0.004606303 0.008923928 -0.011825069 5 1 0.003626837 -0.000620803 0.000291883 6 1 0.002910968 0.000478638 0.000326630 7 1 0.004300528 0.000546818 -0.001279747 8 1 0.004971458 -0.000486026 -0.001841967 9 6 0.007023081 0.001844493 -0.003789513 10 1 0.004409545 -0.003127222 -0.000909246 11 1 0.000365347 0.000206206 0.000911628 12 6 0.005944400 -0.001974757 -0.005065680 13 1 -0.000236701 0.000520162 -0.000607668 14 1 0.000013336 -0.000045643 -0.000043281 15 6 -0.001477497 -0.002295828 -0.000813949 16 6 0.020588530 0.008051414 0.006520167 17 6 0.014453568 0.000418881 0.006202305 18 6 -0.001823080 0.001240709 -0.002021906 19 8 -0.001802373 0.000001504 0.000884024 20 1 -0.019794284 0.002600662 -0.001875479 21 1 -0.012178380 -0.003266054 -0.000927427 22 8 0.005533113 -0.002189957 -0.001339180 23 8 0.002344129 0.000178453 -0.000933480 ------------------------------------------------------------------- Cartesian Forces: Max 0.020588530 RMS 0.006362660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013296971 RMS 0.002330401 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03118 -0.00286 0.00189 0.00387 0.00941 Eigenvalues --- 0.01095 0.01238 0.01363 0.01565 0.01961 Eigenvalues --- 0.02101 0.02413 0.02633 0.02805 0.03136 Eigenvalues --- 0.03477 0.03586 0.03766 0.03904 0.04073 Eigenvalues --- 0.04316 0.04779 0.04963 0.05263 0.06040 Eigenvalues --- 0.06599 0.06670 0.07363 0.08162 0.08824 Eigenvalues --- 0.10182 0.10386 0.11946 0.11967 0.13385 Eigenvalues --- 0.14188 0.15623 0.16682 0.18735 0.19400 Eigenvalues --- 0.20351 0.22513 0.23138 0.24287 0.25728 Eigenvalues --- 0.26743 0.28723 0.29552 0.30514 0.31976 Eigenvalues --- 0.32433 0.33231 0.33827 0.34103 0.34206 Eigenvalues --- 0.34805 0.34896 0.36344 0.36429 0.48734 Eigenvalues --- 0.52334 0.92982 0.944321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D28 D71 1 0.55323 0.52525 -0.16921 0.15122 0.14838 D4 D75 D83 A42 D27 1 -0.14430 -0.12890 -0.12609 -0.11714 0.11430 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04626 -0.06343 0.00918 -0.03118 2 R2 0.00223 0.00169 -0.00728 -0.00286 3 R3 0.01626 0.00684 -0.00321 0.00189 4 R4 -0.57164 0.55323 -0.01343 0.00387 5 R5 0.04529 -0.06734 0.01111 0.00941 6 R6 0.00172 0.00128 -0.00086 0.01095 7 R7 0.01336 -0.03544 -0.00218 0.01238 8 R8 -0.45944 0.52525 0.00255 0.01363 9 R9 -0.04937 0.07513 -0.01122 0.01565 10 R10 0.00041 0.00134 -0.00166 0.01961 11 R11 -0.00009 0.00039 -0.00129 0.02101 12 R12 -0.00744 0.00306 -0.00234 0.02413 13 R13 -0.00162 0.00044 0.00034 0.02633 14 R14 0.01401 0.00836 -0.00076 0.02805 15 R15 -0.26928 0.01136 -0.00062 0.03136 16 R16 -0.00170 -0.00109 0.00000 0.03477 17 R17 0.00041 0.00173 -0.00112 0.03586 18 R18 0.00788 -0.03532 -0.00137 0.03766 19 R19 0.01386 0.01073 0.00169 0.03904 20 R20 -0.00169 0.00121 -0.00107 0.04073 21 R21 0.05111 -0.09355 -0.00082 0.04316 22 R22 0.00678 -0.01173 -0.00168 0.04779 23 R23 0.01004 -0.01966 0.00077 0.04963 24 R24 0.00521 -0.00127 -0.00205 0.05263 25 R25 -0.00029 0.00408 -0.00277 0.06040 26 R26 -0.00182 -0.00113 -0.00136 0.06599 27 A1 -0.03446 0.00064 -0.00128 0.06670 28 A2 -0.00848 0.03755 -0.00029 0.07363 29 A3 0.01724 -0.00748 0.00390 0.08162 30 A4 -0.01213 0.00342 -0.00224 0.08824 31 A5 0.02640 0.00316 0.00061 0.10182 32 A6 0.08052 -0.08768 0.00036 0.10386 33 A7 -0.02609 0.00544 0.00081 0.11946 34 A8 -0.01707 0.05486 0.00128 0.11967 35 A9 0.01271 -0.00313 -0.00175 0.13385 36 A10 -0.01140 0.01833 0.00178 0.14188 37 A11 0.03512 -0.04659 -0.00372 0.15623 38 A12 0.04297 -0.08409 -0.00247 0.16682 39 A13 -0.02097 0.02353 0.00182 0.18735 40 A14 0.00468 -0.00087 -0.00213 0.19400 41 A15 0.02024 -0.02781 0.00047 0.20351 42 A16 -0.01808 -0.00391 -0.00067 0.22513 43 A17 0.00474 0.01122 -0.00200 0.23138 44 A18 0.01617 -0.01199 0.00521 0.24287 45 A19 -0.01105 0.00258 -0.00027 0.25728 46 A20 0.00232 -0.01175 -0.00898 0.26743 47 A21 -0.00806 0.00275 0.00054 0.28723 48 A22 0.01343 0.00064 -0.00239 0.29552 49 A23 0.00067 0.01592 0.00304 0.30514 50 A24 0.00502 -0.01220 0.00067 0.31976 51 A25 -0.02746 0.09706 -0.00031 0.32433 52 A26 -0.03787 0.01983 -0.00055 0.33231 53 A27 0.01779 -0.01310 -0.00017 0.33827 54 A28 0.00257 0.00250 0.00017 0.34103 55 A29 0.00303 -0.01676 0.00041 0.34206 56 A30 0.01719 0.00695 -0.00008 0.34805 57 A31 -0.00042 -0.00218 -0.00021 0.34896 58 A32 0.00231 -0.01757 0.00000 0.36344 59 A33 -0.00019 0.00779 0.00088 0.36429 60 A34 -0.00196 0.01088 0.00911 0.48734 61 A35 0.06222 -0.10708 0.00236 0.52334 62 A36 0.00918 -0.02287 0.00210 0.92982 63 A37 0.03791 -0.01024 0.00333 0.94432 64 A38 -0.01363 0.02322 0.000001000.00000 65 A39 0.00975 0.06954 0.000001000.00000 66 A40 -0.06283 0.00463 0.000001000.00000 67 A41 0.03189 -0.01177 0.000001000.00000 68 A42 0.08732 -0.11714 0.000001000.00000 69 A43 0.04555 0.02402 0.000001000.00000 70 A44 0.00466 0.01944 0.000001000.00000 71 A45 -0.08971 -0.00135 0.000001000.00000 72 A46 0.01955 0.02411 0.000001000.00000 73 A47 -0.00627 -0.01952 0.000001000.00000 74 A48 -0.00095 -0.00011 0.000001000.00000 75 A49 0.00759 0.01785 0.000001000.00000 76 A50 0.01356 -0.00438 0.000001000.00000 77 A51 0.03316 0.01991 0.000001000.00000 78 D1 -0.03170 -0.00337 0.000001000.00000 79 D2 -0.00564 -0.04538 0.000001000.00000 80 D3 0.10074 -0.10228 0.000001000.00000 81 D4 0.12680 -0.14430 0.000001000.00000 82 D5 0.00043 -0.00428 0.000001000.00000 83 D6 0.02649 -0.04629 0.000001000.00000 84 D7 -0.10158 0.09182 0.000001000.00000 85 D8 -0.10818 0.07415 0.000001000.00000 86 D9 -0.09750 0.06554 0.000001000.00000 87 D10 0.03167 -0.00199 0.000001000.00000 88 D11 0.02507 -0.01965 0.000001000.00000 89 D12 0.03575 -0.02827 0.000001000.00000 90 D13 -0.03896 0.04078 0.000001000.00000 91 D14 -0.04556 0.02312 0.000001000.00000 92 D15 -0.03488 0.01451 0.000001000.00000 93 D16 0.06050 -0.01770 0.000001000.00000 94 D17 0.04520 -0.01949 0.000001000.00000 95 D18 0.00349 -0.01091 0.000001000.00000 96 D19 0.03722 -0.01876 0.000001000.00000 97 D20 0.02192 -0.02054 0.000001000.00000 98 D21 -0.01979 -0.01197 0.000001000.00000 99 D22 0.05424 -0.04112 0.000001000.00000 100 D23 0.03895 -0.04290 0.000001000.00000 101 D24 -0.00276 -0.03433 0.000001000.00000 102 D25 0.00602 -0.02156 0.000001000.00000 103 D26 -0.02223 0.01536 0.000001000.00000 104 D27 -0.08750 0.11430 0.000001000.00000 105 D28 -0.11575 0.15122 0.000001000.00000 106 D29 -0.03528 0.03361 0.000001000.00000 107 D30 -0.06353 0.07053 0.000001000.00000 108 D31 0.05939 -0.08457 0.000001000.00000 109 D32 0.07130 -0.08947 0.000001000.00000 110 D33 0.07437 -0.11080 0.000001000.00000 111 D34 -0.03541 0.04047 0.000001000.00000 112 D35 -0.02350 0.03556 0.000001000.00000 113 D36 -0.02042 0.01423 0.000001000.00000 114 D37 0.02479 -0.05299 0.000001000.00000 115 D38 0.03670 -0.05790 0.000001000.00000 116 D39 0.03978 -0.07922 0.000001000.00000 117 D40 0.05406 -0.02549 0.000001000.00000 118 D41 0.04642 -0.01123 0.000001000.00000 119 D42 0.09108 0.01032 0.000001000.00000 120 D43 0.06892 -0.01817 0.000001000.00000 121 D44 0.06128 -0.00391 0.000001000.00000 122 D45 0.10594 0.01764 0.000001000.00000 123 D46 0.05570 0.00370 0.000001000.00000 124 D47 0.04806 0.01797 0.000001000.00000 125 D48 0.09272 0.03952 0.000001000.00000 126 D49 0.00304 -0.01489 0.000001000.00000 127 D50 -0.02198 0.02506 0.000001000.00000 128 D51 0.02950 -0.04879 0.000001000.00000 129 D52 0.00447 -0.00885 0.000001000.00000 130 D53 0.01342 -0.04676 0.000001000.00000 131 D54 0.00814 -0.03440 0.000001000.00000 132 D55 -0.00531 -0.02828 0.000001000.00000 133 D56 0.01500 0.00866 0.000001000.00000 134 D57 0.01448 0.02376 0.000001000.00000 135 D58 0.00296 0.03253 0.000001000.00000 136 D59 0.03548 -0.00988 0.000001000.00000 137 D60 0.03496 0.00522 0.000001000.00000 138 D61 0.02343 0.01398 0.000001000.00000 139 D62 0.01622 -0.01277 0.000001000.00000 140 D63 0.01570 0.00234 0.000001000.00000 141 D64 0.00418 0.01110 0.000001000.00000 142 D65 0.12141 -0.03142 0.000001000.00000 143 D66 -0.03716 0.05129 0.000001000.00000 144 D67 -0.00993 -0.00301 0.000001000.00000 145 D68 -0.10625 0.09681 0.000001000.00000 146 D69 -0.02972 0.10285 0.000001000.00000 147 D70 -0.00248 0.04855 0.000001000.00000 148 D71 -0.09881 0.14838 0.000001000.00000 149 D72 0.01194 0.01804 0.000001000.00000 150 D73 0.00506 -0.02947 0.000001000.00000 151 D74 -0.03400 -0.00365 0.000001000.00000 152 D75 0.06978 -0.12890 0.000001000.00000 153 D76 -0.06385 -0.02635 0.000001000.00000 154 D77 -0.10048 0.11315 0.000001000.00000 155 D78 0.00329 -0.01210 0.000001000.00000 156 D79 -0.13033 0.09045 0.000001000.00000 157 D80 -0.02508 -0.04396 0.000001000.00000 158 D81 0.07870 -0.16921 0.000001000.00000 159 D82 -0.05493 -0.06666 0.000001000.00000 160 D83 0.08768 -0.12609 0.000001000.00000 161 D84 -0.00146 0.01975 0.000001000.00000 162 D85 0.06381 -0.02764 0.000001000.00000 163 D86 0.07345 -0.07403 0.000001000.00000 164 D87 0.00411 0.02310 0.000001000.00000 165 D88 0.01374 -0.02329 0.000001000.00000 166 D89 0.15128 -0.05413 0.000001000.00000 167 D90 0.16092 -0.10052 0.000001000.00000 168 D91 -0.01017 -0.02545 0.000001000.00000 169 D92 -0.01846 0.01597 0.000001000.00000 RFO step: Lambda0=2.503762902D-03 Lambda=-2.05085360D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.03088327 RMS(Int)= 0.00269824 Iteration 2 RMS(Cart)= 0.00281991 RMS(Int)= 0.00030745 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00030743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 -0.01330 0.00000 -0.04172 -0.04179 2.59069 R2 2.05447 -0.00017 0.00000 -0.00036 -0.00036 2.05411 R3 2.85265 0.00086 0.00000 0.00238 0.00243 2.85508 R4 5.09020 0.00139 0.00000 -0.08631 -0.08641 5.00380 R5 2.61685 0.00280 0.00000 0.02221 0.02205 2.63891 R6 2.05710 -0.00032 0.00000 -0.00058 -0.00058 2.05652 R7 2.89065 -0.00340 0.00000 -0.00713 -0.00732 2.88334 R8 4.32997 0.00647 0.00000 -0.09908 -0.09865 4.23132 R9 2.67545 0.00347 0.00000 -0.00308 -0.00335 2.67210 R10 2.05019 0.00012 0.00000 0.00014 0.00014 2.05033 R11 2.05276 0.00001 0.00000 0.00031 0.00031 2.05307 R12 2.06499 0.00038 0.00000 0.00100 0.00077 2.06576 R13 2.07384 -0.00008 0.00000 0.00004 0.00004 2.07388 R14 2.94133 -0.00095 0.00000 -0.00212 -0.00203 2.93929 R15 6.18508 -0.00677 0.00000 -0.23396 -0.23394 5.95114 R16 2.07601 0.00013 0.00000 0.00067 0.00067 2.07667 R17 2.06879 0.00002 0.00000 -0.00077 -0.00077 2.06802 R18 2.84508 0.00005 0.00000 -0.00170 -0.00166 2.84343 R19 2.60882 0.00038 0.00000 0.00098 0.00099 2.60981 R20 2.27181 0.00224 0.00000 0.00094 0.00094 2.27274 R21 2.62357 -0.00299 0.00000 0.00590 0.00607 2.62965 R22 2.06421 -0.00144 0.00000 -0.00505 -0.00500 2.05921 R23 2.79390 -0.00129 0.00000 -0.00401 -0.00405 2.78985 R24 2.04719 -0.00004 0.00000 -0.00043 -0.00043 2.04676 R25 2.65905 0.00067 0.00000 0.00504 0.00501 2.66406 R26 2.27243 0.00070 0.00000 0.00005 0.00005 2.27248 A1 2.09968 -0.00079 0.00000 -0.00127 -0.00161 2.09807 A2 2.05975 0.00231 0.00000 0.01596 0.01594 2.07569 A3 1.67559 -0.00023 0.00000 -0.00503 -0.00486 1.67072 A4 2.03058 0.00004 0.00000 -0.00096 -0.00112 2.02946 A5 1.80251 -0.00120 0.00000 -0.01083 -0.01081 1.79170 A6 1.63674 -0.00188 0.00000 -0.01349 -0.01362 1.62312 A7 2.07252 0.00141 0.00000 0.00051 0.00050 2.07301 A8 2.04146 0.00029 0.00000 0.00409 0.00399 2.04544 A9 1.72958 -0.00269 0.00000 -0.01502 -0.01494 1.71464 A10 2.00041 0.00035 0.00000 0.00166 0.00164 2.00205 A11 1.69785 -0.00024 0.00000 0.01092 0.01097 1.70882 A12 1.83396 -0.00038 0.00000 -0.00605 -0.00607 1.82789 A13 2.06631 -0.00038 0.00000 -0.00090 -0.00109 2.06522 A14 2.11022 0.00010 0.00000 -0.00532 -0.00537 2.10485 A15 2.09393 0.00001 0.00000 0.00248 0.00245 2.09639 A16 2.07606 0.00076 0.00000 0.00198 0.00195 2.07801 A17 2.10590 -0.00046 0.00000 0.00087 0.00088 2.10678 A18 2.09384 -0.00042 0.00000 -0.00356 -0.00357 2.09027 A19 1.97183 0.00044 0.00000 -0.00413 -0.00454 1.96729 A20 1.84500 -0.00025 0.00000 0.00155 0.00165 1.84666 A21 1.98077 -0.00076 0.00000 -0.00224 -0.00229 1.97849 A22 1.83283 -0.00045 0.00000 -0.00029 -0.00036 1.83247 A23 1.91064 0.00110 0.00000 0.00607 0.00652 1.91716 A24 1.91523 -0.00014 0.00000 -0.00103 -0.00105 1.91418 A25 1.63602 -0.00006 0.00000 0.00444 0.00384 1.63986 A26 1.96736 0.00125 0.00000 0.00014 -0.00008 1.96728 A27 1.85407 -0.00102 0.00000 0.00037 0.00051 1.85458 A28 1.93611 0.00028 0.00000 -0.00116 -0.00117 1.93494 A29 1.91329 -0.00025 0.00000 -0.00154 -0.00154 1.91176 A30 1.93663 -0.00035 0.00000 0.00230 0.00242 1.93905 A31 1.85074 -0.00001 0.00000 -0.00025 -0.00028 1.85046 A32 1.90022 -0.00116 0.00000 -0.00381 -0.00375 1.89647 A33 2.24826 0.00117 0.00000 0.00243 0.00240 2.25066 A34 2.13445 0.00003 0.00000 0.00142 0.00139 2.13584 A35 1.59492 0.00584 0.00000 0.05902 0.05880 1.65372 A36 1.87478 -0.00142 0.00000 0.00062 0.00026 1.87504 A37 1.86236 -0.00394 0.00000 -0.05871 -0.05907 1.80329 A38 1.84937 0.00072 0.00000 0.00395 0.00374 1.85311 A39 1.94612 -0.00098 0.00000 0.00972 0.01086 1.95698 A40 2.22977 0.00122 0.00000 0.00280 0.00133 2.23110 A41 1.78511 0.00114 0.00000 0.00088 0.00092 1.78604 A42 1.38053 0.00369 0.00000 0.04265 0.04233 1.42286 A43 1.88975 -0.00401 0.00000 -0.03665 -0.03734 1.85240 A44 1.89017 0.00097 0.00000 -0.00288 -0.00281 1.88736 A45 2.27200 -0.00129 0.00000 -0.01101 -0.01194 2.26007 A46 2.01356 0.00090 0.00000 0.02079 0.02158 2.03513 A47 1.88443 -0.00076 0.00000 0.00016 0.00005 1.88448 A48 2.28368 0.00065 0.00000 0.00384 0.00385 2.28752 A49 2.11422 0.00005 0.00000 -0.00342 -0.00342 2.11080 A50 1.89925 0.00021 0.00000 0.00153 0.00146 1.90071 A51 1.25567 0.00453 0.00000 0.05430 0.05443 1.31011 D1 -2.97984 0.00021 0.00000 0.00807 0.00816 -2.97168 D2 0.03141 -0.00082 0.00000 0.00149 0.00154 0.03295 D3 0.62830 -0.00350 0.00000 -0.02405 -0.02410 0.60420 D4 -2.64363 -0.00453 0.00000 -0.03063 -0.03073 -2.67436 D5 -1.07389 -0.00163 0.00000 -0.00863 -0.00844 -1.08233 D6 1.93736 -0.00266 0.00000 -0.01521 -0.01506 1.92230 D7 -0.63151 0.00196 0.00000 -0.00146 -0.00132 -0.63283 D8 1.46417 0.00171 0.00000 -0.00304 -0.00293 1.46125 D9 -2.81538 0.00127 0.00000 -0.00370 -0.00356 -2.81894 D10 2.95830 -0.00135 0.00000 -0.03200 -0.03198 2.92632 D11 -1.22921 -0.00161 0.00000 -0.03357 -0.03359 -1.26279 D12 0.77442 -0.00205 0.00000 -0.03424 -0.03422 0.74020 D13 1.09378 0.00102 0.00000 -0.01223 -0.01224 1.08154 D14 -3.09373 0.00076 0.00000 -0.01380 -0.01384 -3.10757 D15 -1.09010 0.00032 0.00000 -0.01447 -0.01447 -1.10457 D16 0.74693 0.00125 0.00000 -0.01035 -0.01014 0.73679 D17 -1.11319 -0.00022 0.00000 -0.01450 -0.01462 -1.12781 D18 -3.09101 -0.00246 0.00000 -0.05071 -0.05012 -3.14113 D19 2.89543 0.00000 0.00000 -0.01649 -0.01644 2.87899 D20 1.03531 -0.00148 0.00000 -0.02064 -0.02091 1.01439 D21 -0.94252 -0.00372 0.00000 -0.05685 -0.05642 -0.99893 D22 -1.32482 -0.00077 0.00000 -0.02376 -0.02363 -1.34846 D23 3.09824 -0.00224 0.00000 -0.02791 -0.02811 3.07013 D24 1.12042 -0.00448 0.00000 -0.06412 -0.06362 1.05681 D25 3.07146 -0.00125 0.00000 -0.00372 -0.00352 3.06794 D26 0.10064 0.00054 0.00000 0.02089 0.02098 0.12161 D27 -0.69315 0.00223 0.00000 0.00715 0.00725 -0.68591 D28 2.61920 0.00401 0.00000 0.03176 0.03175 2.65095 D29 1.26427 0.00023 0.00000 -0.00769 -0.00759 1.25668 D30 -1.70656 0.00202 0.00000 0.01692 0.01691 -1.68965 D31 2.80753 -0.00203 0.00000 -0.02838 -0.02801 2.77951 D32 -1.48069 -0.00250 0.00000 -0.02986 -0.02974 -1.51043 D33 0.61915 -0.00328 0.00000 -0.03139 -0.03125 0.58790 D34 -0.93173 0.00168 0.00000 -0.01840 -0.01812 -0.94986 D35 1.06323 0.00121 0.00000 -0.01988 -0.01985 1.04338 D36 -3.12011 0.00044 0.00000 -0.02141 -0.02137 -3.14148 D37 0.91015 0.00133 0.00000 -0.00824 -0.00794 0.90221 D38 2.90511 0.00086 0.00000 -0.00973 -0.00966 2.89545 D39 -1.27823 0.00008 0.00000 -0.01126 -0.01118 -1.28941 D40 0.59965 0.00334 0.00000 0.00789 0.00850 0.60815 D41 -1.27149 0.00080 0.00000 -0.01617 -0.01593 -1.28742 D42 2.57117 0.00367 0.00000 0.02898 0.02813 2.59930 D43 -1.50805 0.00259 0.00000 0.00816 0.00884 -1.49921 D44 2.90400 0.00005 0.00000 -0.01591 -0.01559 2.88841 D45 0.46347 0.00292 0.00000 0.02925 0.02847 0.49194 D46 2.71586 0.00242 0.00000 0.00404 0.00476 2.72062 D47 0.84472 -0.00012 0.00000 -0.02002 -0.01967 0.82505 D48 -1.59581 0.00275 0.00000 0.02513 0.02439 -1.57142 D49 0.06023 0.00054 0.00000 0.01984 0.01987 0.08010 D50 -2.95194 0.00157 0.00000 0.02603 0.02609 -2.92585 D51 3.03270 -0.00122 0.00000 -0.00532 -0.00530 3.02740 D52 0.02053 -0.00019 0.00000 0.00088 0.00093 0.02145 D53 -0.42248 -0.00146 0.00000 0.01924 0.01938 -0.40309 D54 -2.42477 -0.00111 0.00000 0.01958 0.01984 -2.40493 D55 1.80327 -0.00125 0.00000 0.01797 0.01807 1.82134 D56 0.02410 -0.00061 0.00000 0.01837 0.01837 0.04246 D57 -2.03713 0.00005 0.00000 0.01885 0.01880 -2.01833 D58 2.20769 0.00043 0.00000 0.01873 0.01865 2.22634 D59 -2.19663 -0.00151 0.00000 0.02068 0.02091 -2.17571 D60 2.02533 -0.00085 0.00000 0.02116 0.02135 2.04668 D61 -0.01303 -0.00047 0.00000 0.02104 0.02120 0.00817 D62 2.08371 -0.00151 0.00000 0.01821 0.01828 2.10199 D63 0.02248 -0.00084 0.00000 0.01869 0.01872 0.04119 D64 -2.01588 -0.00047 0.00000 0.01857 0.01857 -1.99732 D65 -0.58513 0.00001 0.00000 -0.02224 -0.02312 -0.60824 D66 -1.86509 0.00020 0.00000 -0.01443 -0.01479 -1.87988 D67 0.02967 0.00060 0.00000 0.00498 0.00510 0.03476 D68 2.52309 0.00216 0.00000 0.02281 0.02211 2.54520 D69 1.25197 0.00191 0.00000 -0.01240 -0.01255 1.23941 D70 -3.13647 0.00231 0.00000 0.00700 0.00733 -3.12913 D71 -0.64304 0.00386 0.00000 0.02483 0.02434 -0.61869 D72 -0.04844 -0.00049 0.00000 -0.01636 -0.01650 -0.06493 D73 3.11577 -0.00208 0.00000 -0.01825 -0.01858 3.09719 D74 0.24870 0.00128 0.00000 0.02888 0.02902 0.27772 D75 1.68722 0.00574 0.00000 0.07418 0.07403 1.76125 D76 -1.97034 0.00745 0.00000 0.09632 0.09635 -1.87399 D77 -1.43838 -0.00492 0.00000 -0.03745 -0.03719 -1.47557 D78 0.00015 -0.00046 0.00000 0.00785 0.00782 0.00797 D79 2.62577 0.00126 0.00000 0.02999 0.03014 2.65591 D80 2.49335 -0.00564 0.00000 -0.06289 -0.06294 2.43041 D81 -2.35131 -0.00118 0.00000 -0.01759 -0.01794 -2.36924 D82 0.27432 0.00054 0.00000 0.00455 0.00439 0.27870 D83 2.44384 0.00265 0.00000 0.05176 0.05253 2.49637 D84 -1.52219 0.00407 0.00000 0.07609 0.07671 -1.44549 D85 1.70678 0.00237 0.00000 -0.00371 -0.00381 1.70297 D86 -1.47989 0.00077 0.00000 0.01133 0.01131 -1.46858 D87 -0.02920 0.00018 0.00000 -0.01798 -0.01800 -0.04720 D88 3.06732 -0.00142 0.00000 -0.00294 -0.00289 3.06444 D89 -2.74043 -0.00052 0.00000 -0.02710 -0.02704 -2.76747 D90 0.35610 -0.00212 0.00000 -0.01206 -0.01193 0.34417 D91 0.04824 0.00022 0.00000 0.02123 0.02140 0.06964 D92 -3.05352 0.00161 0.00000 0.00772 0.00790 -3.04562 Item Value Threshold Converged? Maximum Force 0.013297 0.000450 NO RMS Force 0.002330 0.000300 NO Maximum Displacement 0.203439 0.001800 NO RMS Displacement 0.031768 0.001200 NO Predicted change in Energy=-6.852328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398934 1.399725 0.237321 2 6 0 -1.328066 -1.343124 0.174642 3 6 0 -1.066999 -0.685750 1.378706 4 6 0 -1.058945 0.728236 1.383171 5 1 0 -1.248790 2.474057 0.167957 6 1 0 -1.267646 -2.429356 0.147026 7 1 0 -0.700158 -1.234934 2.239532 8 1 0 -0.665623 1.262624 2.243446 9 6 0 -2.397993 -0.740623 -0.731065 10 1 0 -2.303525 -1.066088 -1.770358 11 1 0 -3.351778 -1.160931 -0.387513 12 6 0 -2.456864 0.812364 -0.667357 13 1 0 -3.424993 1.126718 -0.253171 14 1 0 -2.400230 1.250155 -1.668722 15 6 0 1.438282 -0.975425 0.393655 16 6 0 0.608194 -0.900495 -0.859099 17 6 0 0.585843 0.440613 -1.229688 18 6 0 1.386962 1.201426 -0.250450 19 8 0 1.832061 0.302220 0.739870 20 1 0 0.754405 -1.768906 -1.500895 21 1 0 0.474224 0.881903 -2.212491 22 8 0 1.730972 -1.939647 1.050204 23 8 0 1.696773 2.362844 -0.215275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.744480 0.000000 3 C 2.400447 1.396449 0.000000 4 C 1.370935 2.413193 1.414015 0.000000 5 H 1.086988 3.818010 3.388707 2.135574 0.000000 6 H 3.832395 1.088262 2.144169 3.397352 4.903494 7 H 3.382095 2.160960 1.084987 2.171662 4.283577 8 H 2.140346 3.392449 2.169110 1.086437 2.472915 9 C 2.552838 1.525796 2.495133 2.901825 3.530308 10 H 3.305948 2.193466 3.404447 3.835795 4.171589 11 H 3.280393 2.108227 2.926695 3.458520 4.236065 12 C 1.510845 2.574738 2.891789 2.483127 2.217751 13 H 2.102387 3.268065 3.392374 2.904237 2.593942 14 H 2.158232 3.357472 3.848643 3.374240 2.489406 15 C 3.703454 2.799259 2.707521 3.180840 4.378381 16 C 3.243719 2.239117 2.803597 3.234176 3.986331 17 C 2.647895 2.969328 3.286989 3.100820 3.074765 18 C 2.835218 3.745240 3.498215 2.979109 2.956660 19 O 3.449116 3.607360 3.128696 2.992197 3.812558 20 H 4.206957 2.706547 3.575310 4.223955 4.980019 21 H 3.127049 3.727922 4.210653 3.911906 3.342194 22 O 4.648494 3.237308 3.083636 3.874546 5.397974 23 O 3.273506 4.799571 4.412837 3.580636 2.972469 6 7 8 9 10 6 H 0.000000 7 H 2.475332 0.000000 8 H 4.288138 2.497800 0.000000 9 C 2.213718 3.457084 3.982690 0.000000 10 H 2.570585 4.321864 4.921000 1.093152 0.000000 11 H 2.497646 3.733354 4.473365 1.097448 1.737839 12 C 3.547705 3.965785 3.447326 1.555407 2.183736 13 H 4.178513 4.383572 3.723667 2.184050 2.892739 14 H 4.256582 4.933595 4.279495 2.200546 2.320487 15 C 3.081686 2.836817 3.585667 4.004638 4.323458 16 C 2.620778 3.380111 3.990925 3.013156 3.055474 17 C 3.683407 4.061618 3.782133 3.247648 3.303168 18 C 4.515253 4.061026 3.230537 4.281172 4.590364 19 O 4.173866 3.320235 3.069453 4.598318 5.027582 20 H 2.690823 4.048663 5.022623 3.404059 3.149206 21 H 4.423333 5.067611 4.615146 3.616192 3.421409 22 O 3.169741 2.796697 4.173971 4.653915 4.999584 23 O 5.646612 4.971454 3.582835 5.163782 5.493472 11 12 13 14 15 11 H 0.000000 12 C 2.184737 0.000000 13 H 2.292760 1.098928 0.000000 14 H 2.891414 1.094349 1.751902 0.000000 15 C 4.856882 4.415212 5.337493 4.892931 0.000000 16 C 3.996448 3.516423 4.554486 3.785683 1.504677 17 C 4.333481 3.116485 4.184630 3.124858 2.316691 18 C 5.296714 3.885895 4.812536 4.044341 2.270724 19 O 5.503089 4.542622 5.413183 4.961067 1.381052 20 H 4.297672 4.203568 5.235343 4.369739 2.164859 21 H 4.705529 3.314144 4.370671 2.948522 3.342315 22 O 5.339267 5.297315 6.138840 5.885085 1.202683 23 O 6.159100 4.456576 5.268959 4.487317 3.403183 16 17 18 19 20 16 C 0.000000 17 C 1.391549 0.000000 18 C 2.322716 1.476325 0.000000 19 O 2.345438 2.334817 1.409758 0.000000 20 H 1.089686 2.232474 3.284298 3.236036 0.000000 21 H 2.242000 1.083096 2.187417 3.300938 2.758924 22 O 2.446611 3.489250 3.417072 2.265500 2.736958 23 O 3.499842 2.440936 1.202543 2.275253 4.428570 21 22 23 21 H 0.000000 22 O 4.492854 0.000000 23 O 2.770682 4.484867 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 -1.257206 -1.282028 -0.628003 2 6 0 -1.293009 1.364254 0.098689 3 6 0 -0.868475 1.019989 -1.186349 4 6 0 -0.809049 -0.350676 -1.528671 5 1 0 -1.077693 -2.340152 -0.800320 6 1 0 -1.275408 2.411775 0.393144 7 1 0 -0.422830 1.763780 -1.838555 8 1 0 -0.298178 -0.658093 -2.436884 9 6 0 -2.439754 0.553333 0.694876 10 1 0 -2.480106 0.617814 1.785378 11 1 0 -3.360957 1.038224 0.347517 12 6 0 -2.434763 -0.938259 0.253946 13 1 0 -3.335434 -1.149086 -0.339338 14 1 0 -2.480715 -1.605314 1.120275 15 6 0 1.491315 1.078416 0.139791 16 6 0 0.522722 0.696761 1.226171 17 6 0 0.505186 -0.694296 1.258765 18 6 0 1.442911 -1.189924 0.231847 19 8 0 1.968865 -0.074667 -0.451520 20 1 0 0.560980 1.384659 2.070415 21 1 0 0.294573 -1.361330 2.085690 22 8 0 1.824376 2.174876 -0.225304 23 8 0 1.796320 -2.306172 -0.042387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2042067 0.8671991 0.6661844 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1986496765 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.42D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000689 0.004824 0.001642 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.667205677 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012710987 0.005212490 -0.001968824 2 6 -0.012201455 -0.003700381 0.005688729 3 6 -0.005512604 -0.002040221 -0.003467708 4 6 -0.000175442 -0.002194009 0.005132163 5 1 0.002771594 -0.000216511 0.000001530 6 1 0.002564153 0.000311005 0.000877481 7 1 0.003306244 0.000414779 -0.001054833 8 1 0.004215611 -0.000643830 -0.001387949 9 6 0.005338358 0.001531764 -0.003251790 10 1 0.004193633 -0.002611220 -0.000857076 11 1 0.000208888 0.000204729 0.000768271 12 6 0.004873195 -0.001463380 -0.003700087 13 1 -0.000060564 0.000527654 -0.000598397 14 1 0.000083614 -0.000110628 -0.000131339 15 6 -0.000758527 -0.001432561 -0.000387336 16 6 0.015231920 0.006800458 0.005050667 17 6 0.013891586 -0.000365279 0.005179589 18 6 -0.002332782 0.001441979 -0.001945675 19 8 -0.001726460 -0.000560362 0.000414395 20 1 -0.016898826 0.002235827 -0.001965528 21 1 -0.010095080 -0.002344399 0.000324199 22 8 0.003902491 -0.001053786 -0.001760389 23 8 0.001891441 0.000055883 -0.000960094 ------------------------------------------------------------------- Cartesian Forces: Max 0.016898826 RMS 0.004796490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006781690 RMS 0.001711045 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03202 -0.00315 0.00181 0.00494 0.00932 Eigenvalues --- 0.01102 0.01235 0.01369 0.01682 0.01974 Eigenvalues --- 0.02094 0.02419 0.02650 0.02775 0.03116 Eigenvalues --- 0.03480 0.03580 0.03753 0.03908 0.04066 Eigenvalues --- 0.04301 0.04736 0.04938 0.05231 0.06012 Eigenvalues --- 0.06597 0.06621 0.07338 0.08173 0.08855 Eigenvalues --- 0.10208 0.10362 0.11892 0.11938 0.13308 Eigenvalues --- 0.14162 0.15592 0.16597 0.18725 0.19493 Eigenvalues --- 0.20324 0.22498 0.23137 0.24713 0.25709 Eigenvalues --- 0.27813 0.28759 0.29410 0.30611 0.31972 Eigenvalues --- 0.32356 0.33235 0.33826 0.34102 0.34206 Eigenvalues --- 0.34805 0.34895 0.36345 0.36435 0.48402 Eigenvalues --- 0.52288 0.92979 0.944191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D28 D71 1 0.55390 0.53243 -0.16349 0.14714 0.14422 D4 D83 D75 A42 D77 1 -0.14057 -0.13617 -0.13002 -0.11450 0.11409 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05720 -0.09196 0.00567 -0.03202 2 R2 0.00238 0.00160 -0.00423 -0.00315 3 R3 0.01447 0.01092 -0.00262 0.00181 4 R4 -0.56594 0.55390 -0.00956 0.00494 5 R5 0.04211 -0.05630 0.00870 0.00932 6 R6 0.00190 0.00109 0.00213 0.01102 7 R7 0.01690 -0.03776 -0.00154 0.01235 8 R8 -0.44243 0.53243 0.00126 0.01369 9 R9 -0.04923 0.07665 -0.01015 0.01682 10 R10 0.00040 0.00113 -0.00294 0.01974 11 R11 -0.00015 0.00055 -0.00136 0.02094 12 R12 -0.00765 0.00281 -0.00301 0.02419 13 R13 -0.00166 0.00043 0.00145 0.02650 14 R14 0.01267 0.00868 -0.00101 0.02775 15 R15 -0.23609 0.05473 -0.00008 0.03116 16 R16 -0.00190 -0.00110 -0.00018 0.03480 17 R17 0.00061 0.00159 0.00092 0.03580 18 R18 0.00838 -0.03498 -0.00105 0.03753 19 R19 0.01381 0.01216 0.00152 0.03908 20 R20 -0.00195 0.00135 -0.00077 0.04066 21 R21 0.05251 -0.09088 -0.00071 0.04301 22 R22 0.00886 -0.01108 -0.00134 0.04736 23 R23 0.01148 -0.01724 0.00031 0.04938 24 R24 0.00548 -0.00108 -0.00156 0.05231 25 R25 -0.00153 0.00353 0.00181 0.06012 26 R26 -0.00191 -0.00124 0.00038 0.06597 27 A1 -0.03321 -0.00161 -0.00125 0.06621 28 A2 -0.01153 0.04106 -0.00052 0.07338 29 A3 0.02022 -0.00750 0.00222 0.08173 30 A4 -0.01000 -0.00176 -0.00079 0.08855 31 A5 0.02940 0.00139 0.00106 0.10208 32 A6 0.08254 -0.08275 0.00002 0.10362 33 A7 -0.02547 0.00724 0.00000 0.11892 34 A8 -0.01789 0.04888 0.00231 0.11938 35 A9 0.01619 -0.00718 -0.00121 0.13308 36 A10 -0.01260 0.02051 0.00090 0.14162 37 A11 0.03495 -0.04854 -0.00213 0.15592 38 A12 0.04354 -0.07624 -0.00143 0.16597 39 A13 -0.02158 0.02350 -0.00101 0.18725 40 A14 0.00629 -0.00133 0.00142 0.19493 41 A15 0.02090 -0.02744 0.00057 0.20324 42 A16 -0.01794 -0.00326 -0.00067 0.22498 43 A17 0.00427 0.01231 0.00025 0.23137 44 A18 0.01696 -0.01350 -0.00357 0.24713 45 A19 -0.01079 0.00364 -0.00070 0.25709 46 A20 0.00303 -0.01113 0.00421 0.27813 47 A21 -0.00703 -0.00069 -0.00219 0.28759 48 A22 0.01363 -0.00045 0.00034 0.29410 49 A23 -0.00124 0.01810 0.00225 0.30611 50 A24 0.00473 -0.01144 -0.00028 0.31972 51 A25 -0.02679 0.09090 0.00118 0.32356 52 A26 -0.03761 0.02082 0.00053 0.33235 53 A27 0.01734 -0.01445 0.00020 0.33826 54 A28 0.00298 0.00249 -0.00003 0.34102 55 A29 0.00398 -0.01716 -0.00018 0.34206 56 A30 0.01581 0.00726 0.00042 0.34805 57 A31 -0.00012 -0.00188 -0.00007 0.34895 58 A32 0.00343 -0.01805 0.00047 0.36345 59 A33 -0.00082 0.00827 -0.00025 0.36435 60 A34 -0.00247 0.01075 0.00656 0.48402 61 A35 0.05312 -0.10956 0.00253 0.52288 62 A36 0.00951 -0.02559 0.00082 0.92979 63 A37 0.04787 -0.00560 0.00189 0.94419 64 A38 -0.01473 0.02505 0.000001000.00000 65 A39 0.00911 0.06391 0.000001000.00000 66 A40 -0.06451 0.00479 0.000001000.00000 67 A41 0.03505 -0.01293 0.000001000.00000 68 A42 0.08113 -0.11450 0.000001000.00000 69 A43 0.04963 0.02724 0.000001000.00000 70 A44 0.00468 0.01683 0.000001000.00000 71 A45 -0.08725 0.00043 0.000001000.00000 72 A46 0.01524 0.02159 0.000001000.00000 73 A47 -0.00586 -0.01775 0.000001000.00000 74 A48 -0.00222 -0.00089 0.000001000.00000 75 A49 0.00824 0.01753 0.000001000.00000 76 A50 0.01366 -0.00408 0.000001000.00000 77 A51 0.02902 0.01550 0.000001000.00000 78 D1 -0.03517 -0.00552 0.000001000.00000 79 D2 -0.00631 -0.04391 0.000001000.00000 80 D3 0.10800 -0.10219 0.000001000.00000 81 D4 0.13687 -0.14057 0.000001000.00000 82 D5 0.00313 -0.00918 0.000001000.00000 83 D6 0.03200 -0.04757 0.000001000.00000 84 D7 -0.10351 0.09494 0.000001000.00000 85 D8 -0.10908 0.07648 0.000001000.00000 86 D9 -0.09813 0.06749 0.000001000.00000 87 D10 0.03982 0.00251 0.000001000.00000 88 D11 0.03426 -0.01594 0.000001000.00000 89 D12 0.04521 -0.02494 0.000001000.00000 90 D13 -0.03507 0.04494 0.000001000.00000 91 D14 -0.04064 0.02648 0.000001000.00000 92 D15 -0.02968 0.01749 0.000001000.00000 93 D16 0.06347 -0.01069 0.000001000.00000 94 D17 0.04693 -0.00814 0.000001000.00000 95 D18 0.01220 -0.00129 0.000001000.00000 96 D19 0.04278 -0.01450 0.000001000.00000 97 D20 0.02623 -0.01196 0.000001000.00000 98 D21 -0.00850 -0.00511 0.000001000.00000 99 D22 0.06082 -0.03937 0.000001000.00000 100 D23 0.04428 -0.03683 0.000001000.00000 101 D24 0.00955 -0.02998 0.000001000.00000 102 D25 0.00727 -0.02254 0.000001000.00000 103 D26 -0.02742 0.01095 0.000001000.00000 104 D27 -0.09114 0.11366 0.000001000.00000 105 D28 -0.12583 0.14714 0.000001000.00000 106 D29 -0.03632 0.03678 0.000001000.00000 107 D30 -0.07101 0.07027 0.000001000.00000 108 D31 0.06666 -0.08076 0.000001000.00000 109 D32 0.07933 -0.08600 0.000001000.00000 110 D33 0.08311 -0.10792 0.000001000.00000 111 D34 -0.03218 0.04483 0.000001000.00000 112 D35 -0.01951 0.03959 0.000001000.00000 113 D36 -0.01573 0.01767 0.000001000.00000 114 D37 0.02788 -0.04609 0.000001000.00000 115 D38 0.04055 -0.05134 0.000001000.00000 116 D39 0.04433 -0.07325 0.000001000.00000 117 D40 0.05796 -0.02363 0.000001000.00000 118 D41 0.05274 -0.00602 0.000001000.00000 119 D42 0.09267 0.00965 0.000001000.00000 120 D43 0.07168 -0.01720 0.000001000.00000 121 D44 0.06645 0.00042 0.000001000.00000 122 D45 0.10638 0.01608 0.000001000.00000 123 D46 0.05919 0.00160 0.000001000.00000 124 D47 0.05397 0.01922 0.000001000.00000 125 D48 0.09389 0.03488 0.000001000.00000 126 D49 -0.00152 -0.01544 0.000001000.00000 127 D50 -0.02913 0.02052 0.000001000.00000 128 D51 0.03135 -0.04578 0.000001000.00000 129 D52 0.00374 -0.00982 0.000001000.00000 130 D53 0.00834 -0.05035 0.000001000.00000 131 D54 0.00203 -0.03863 0.000001000.00000 132 D55 -0.01039 -0.03390 0.000001000.00000 133 D56 0.00944 0.00138 0.000001000.00000 134 D57 0.00862 0.01782 0.000001000.00000 135 D58 -0.00303 0.02632 0.000001000.00000 136 D59 0.03039 -0.01769 0.000001000.00000 137 D60 0.02957 -0.00125 0.000001000.00000 138 D61 0.01791 0.00725 0.000001000.00000 139 D62 0.01202 -0.02087 0.000001000.00000 140 D63 0.01120 -0.00442 0.000001000.00000 141 D64 -0.00045 0.00408 0.000001000.00000 142 D65 0.13079 -0.02741 0.000001000.00000 143 D66 -0.03649 0.05187 0.000001000.00000 144 D67 -0.01130 -0.00743 0.000001000.00000 145 D68 -0.11482 0.09394 0.000001000.00000 146 D69 -0.02920 0.10214 0.000001000.00000 147 D70 -0.00402 0.04285 0.000001000.00000 148 D71 -0.10753 0.14422 0.000001000.00000 149 D72 0.01541 0.02228 0.000001000.00000 150 D73 0.00869 -0.02401 0.000001000.00000 151 D74 -0.03999 -0.00677 0.000001000.00000 152 D75 0.05852 -0.13002 0.000001000.00000 153 D76 -0.08522 -0.03402 0.000001000.00000 154 D77 -0.09660 0.11409 0.000001000.00000 155 D78 0.00191 -0.00916 0.000001000.00000 156 D79 -0.14183 0.08684 0.000001000.00000 157 D80 -0.01239 -0.04025 0.000001000.00000 158 D81 0.08612 -0.16349 0.000001000.00000 159 D82 -0.05762 -0.06750 0.000001000.00000 160 D83 0.07891 -0.13617 0.000001000.00000 161 D84 -0.01978 0.01037 0.000001000.00000 162 D85 0.06917 -0.02765 0.000001000.00000 163 D86 0.07575 -0.07190 0.000001000.00000 164 D87 0.00776 0.02259 0.000001000.00000 165 D88 0.01433 -0.02167 0.000001000.00000 166 D89 0.16312 -0.05268 0.000001000.00000 167 D90 0.16969 -0.09693 0.000001000.00000 168 D91 -0.01461 -0.02810 0.000001000.00000 169 D92 -0.02021 0.01109 0.000001000.00000 RFO step: Lambda0=9.757024837D-04 Lambda=-1.46622171D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.02897547 RMS(Int)= 0.00472122 Iteration 2 RMS(Cart)= 0.00477907 RMS(Int)= 0.00023528 Iteration 3 RMS(Cart)= 0.00001113 RMS(Int)= 0.00023507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59069 0.00529 0.00000 0.03309 0.03309 2.62378 R2 2.05411 0.00017 0.00000 0.00004 0.00004 2.05415 R3 2.85508 -0.00047 0.00000 -0.00374 -0.00375 2.85133 R4 5.00380 0.00063 0.00000 -0.05219 -0.05225 4.95154 R5 2.63891 -0.00302 0.00000 -0.00987 -0.01000 2.62891 R6 2.05652 -0.00019 0.00000 0.00001 0.00001 2.05652 R7 2.88334 -0.00023 0.00000 -0.00037 -0.00050 2.88283 R8 4.23132 0.00576 0.00000 -0.06801 -0.06759 4.16373 R9 2.67210 0.00199 0.00000 -0.00474 -0.00489 2.66721 R10 2.05033 0.00007 0.00000 0.00068 0.00068 2.05101 R11 2.05307 0.00011 0.00000 -0.00013 -0.00013 2.05294 R12 2.06576 0.00046 0.00000 0.00157 0.00143 2.06719 R13 2.07388 -0.00002 0.00000 0.00006 0.00006 2.07394 R14 2.93929 -0.00035 0.00000 -0.00013 -0.00010 2.93919 R15 5.95114 -0.00678 0.00000 -0.26365 -0.26368 5.68746 R16 2.07667 -0.00002 0.00000 0.00037 0.00037 2.07704 R17 2.06802 0.00008 0.00000 0.00003 0.00003 2.06805 R18 2.84343 -0.00058 0.00000 -0.00176 -0.00173 2.84170 R19 2.60981 -0.00014 0.00000 -0.00172 -0.00173 2.60808 R20 2.27274 0.00084 0.00000 0.00039 0.00039 2.27314 R21 2.62965 -0.00245 0.00000 -0.00724 -0.00711 2.62254 R22 2.05921 -0.00032 0.00000 -0.00358 -0.00366 2.05554 R23 2.78985 -0.00182 0.00000 -0.00873 -0.00874 2.78111 R24 2.04676 -0.00021 0.00000 -0.00091 -0.00091 2.04584 R25 2.66406 0.00057 0.00000 0.00568 0.00566 2.66972 R26 2.27248 0.00051 0.00000 0.00034 0.00034 2.27281 A1 2.09807 0.00050 0.00000 0.00148 0.00132 2.09939 A2 2.07569 0.00036 0.00000 -0.00145 -0.00149 2.07420 A3 1.67072 -0.00092 0.00000 -0.00174 -0.00172 1.66901 A4 2.02946 0.00030 0.00000 0.00862 0.00860 2.03805 A5 1.79170 -0.00092 0.00000 -0.00273 -0.00268 1.78902 A6 1.62312 -0.00092 0.00000 -0.01658 -0.01667 1.60645 A7 2.07301 -0.00052 0.00000 -0.00426 -0.00433 2.06868 A8 2.04544 0.00148 0.00000 0.01404 0.01406 2.05951 A9 1.71464 -0.00073 0.00000 0.00309 0.00317 1.71781 A10 2.00205 0.00043 0.00000 -0.00204 -0.00211 1.99994 A11 1.70882 0.00019 0.00000 0.00980 0.00990 1.71872 A12 1.82789 -0.00188 0.00000 -0.02668 -0.02671 1.80118 A13 2.06522 0.00102 0.00000 0.00069 0.00051 2.06573 A14 2.10485 -0.00064 0.00000 -0.00354 -0.00354 2.10131 A15 2.09639 -0.00064 0.00000 -0.00079 -0.00080 2.09559 A16 2.07801 -0.00153 0.00000 -0.00081 -0.00082 2.07719 A17 2.10678 0.00097 0.00000 -0.00278 -0.00281 2.10397 A18 2.09027 0.00040 0.00000 0.00194 0.00190 2.09217 A19 1.96729 0.00092 0.00000 -0.00467 -0.00512 1.96217 A20 1.84666 -0.00088 0.00000 0.00039 0.00066 1.84732 A21 1.97849 0.00044 0.00000 0.00319 0.00296 1.98145 A22 1.83247 -0.00028 0.00000 0.00159 0.00143 1.83391 A23 1.91716 -0.00040 0.00000 0.00147 0.00214 1.91930 A24 1.91418 0.00011 0.00000 -0.00216 -0.00228 1.91190 A25 1.63986 0.00015 0.00000 0.02147 0.02095 1.66081 A26 1.96728 0.00053 0.00000 -0.00067 -0.00090 1.96638 A27 1.85458 -0.00041 0.00000 0.00271 0.00279 1.85737 A28 1.93494 0.00009 0.00000 -0.00050 -0.00043 1.93451 A29 1.91176 -0.00025 0.00000 -0.00122 -0.00123 1.91053 A30 1.93905 0.00007 0.00000 0.00060 0.00074 1.93979 A31 1.85046 -0.00009 0.00000 -0.00087 -0.00091 1.84955 A32 1.89647 -0.00096 0.00000 -0.00267 -0.00266 1.89381 A33 2.25066 0.00077 0.00000 0.00081 0.00080 2.25146 A34 2.13584 0.00022 0.00000 0.00194 0.00194 2.13778 A35 1.65372 0.00378 0.00000 0.04361 0.04339 1.69712 A36 1.87504 -0.00026 0.00000 0.00588 0.00573 1.88077 A37 1.80329 -0.00302 0.00000 -0.04663 -0.04682 1.75647 A38 1.85311 0.00050 0.00000 -0.00021 -0.00037 1.85274 A39 1.95698 -0.00020 0.00000 0.01514 0.01593 1.97291 A40 2.23110 0.00016 0.00000 -0.00532 -0.00625 2.22484 A41 1.78604 0.00102 0.00000 0.00081 0.00085 1.78689 A42 1.42286 0.00331 0.00000 0.02514 0.02487 1.44773 A43 1.85240 -0.00407 0.00000 -0.04048 -0.04091 1.81150 A44 1.88736 0.00099 0.00000 0.00575 0.00582 1.89317 A45 2.26007 -0.00092 0.00000 -0.00875 -0.00978 2.25029 A46 2.03513 0.00057 0.00000 0.01769 0.01812 2.05325 A47 1.88448 -0.00087 0.00000 -0.00509 -0.00515 1.87934 A48 2.28752 0.00057 0.00000 0.00515 0.00518 2.29271 A49 2.11080 0.00026 0.00000 -0.00002 0.00001 2.11082 A50 1.90071 0.00031 0.00000 0.00075 0.00066 1.90136 A51 1.31011 0.00362 0.00000 0.04422 0.04418 1.35428 D1 -2.97168 0.00065 0.00000 0.00946 0.00950 -2.96218 D2 0.03295 -0.00065 0.00000 -0.00413 -0.00413 0.02882 D3 0.60420 -0.00242 0.00000 -0.01486 -0.01485 0.58934 D4 -2.67436 -0.00372 0.00000 -0.02845 -0.02848 -2.70284 D5 -1.08233 -0.00090 0.00000 0.00551 0.00558 -1.07675 D6 1.92230 -0.00220 0.00000 -0.00809 -0.00805 1.91425 D7 -0.63283 0.00222 0.00000 -0.00708 -0.00697 -0.63980 D8 1.46125 0.00194 0.00000 -0.00721 -0.00718 1.45406 D9 -2.81894 0.00165 0.00000 -0.00698 -0.00692 -2.82586 D10 2.92632 -0.00079 0.00000 -0.02884 -0.02880 2.89751 D11 -1.26279 -0.00106 0.00000 -0.02896 -0.02902 -1.29181 D12 0.74020 -0.00135 0.00000 -0.02873 -0.02875 0.71145 D13 1.08154 0.00068 0.00000 -0.01866 -0.01851 1.06303 D14 -3.10757 0.00041 0.00000 -0.01879 -0.01872 -3.12629 D15 -1.10457 0.00012 0.00000 -0.01856 -0.01846 -1.12303 D16 0.73679 0.00020 0.00000 -0.02108 -0.02098 0.71581 D17 -1.12781 -0.00133 0.00000 -0.03153 -0.03154 -1.15935 D18 -3.14113 -0.00287 0.00000 -0.05735 -0.05690 3.08515 D19 2.87899 0.00018 0.00000 -0.02082 -0.02085 2.85814 D20 1.01439 -0.00135 0.00000 -0.03127 -0.03141 0.98298 D21 -0.99893 -0.00289 0.00000 -0.05709 -0.05678 -1.05571 D22 -1.34846 0.00007 0.00000 -0.01701 -0.01697 -1.36543 D23 3.07013 -0.00146 0.00000 -0.02746 -0.02754 3.04259 D24 1.05681 -0.00300 0.00000 -0.05328 -0.05290 1.00391 D25 3.06794 -0.00094 0.00000 0.00082 0.00089 3.06883 D26 0.12161 0.00062 0.00000 0.02188 0.02192 0.14353 D27 -0.68591 0.00156 0.00000 0.01324 0.01327 -0.67263 D28 2.65095 0.00312 0.00000 0.03430 0.03430 2.68525 D29 1.25668 -0.00058 0.00000 -0.01135 -0.01140 1.24528 D30 -1.68965 0.00098 0.00000 0.00971 0.00962 -1.68002 D31 2.77951 -0.00055 0.00000 -0.03177 -0.03149 2.74803 D32 -1.51043 -0.00094 0.00000 -0.03197 -0.03194 -1.54237 D33 0.58790 -0.00114 0.00000 -0.03253 -0.03258 0.55531 D34 -0.94986 0.00150 0.00000 -0.02092 -0.02064 -0.97050 D35 1.04338 0.00111 0.00000 -0.02112 -0.02109 1.02229 D36 -3.14148 0.00092 0.00000 -0.02168 -0.02174 3.11997 D37 0.90221 0.00085 0.00000 -0.02506 -0.02456 0.87765 D38 2.89545 0.00046 0.00000 -0.02525 -0.02501 2.87044 D39 -1.28941 0.00027 0.00000 -0.02581 -0.02566 -1.31507 D40 0.60815 0.00129 0.00000 -0.00181 -0.00136 0.60678 D41 -1.28742 -0.00055 0.00000 -0.01839 -0.01838 -1.30580 D42 2.59930 0.00161 0.00000 0.01779 0.01753 2.61683 D43 -1.49921 0.00196 0.00000 -0.00060 -0.00019 -1.49940 D44 2.88841 0.00012 0.00000 -0.01719 -0.01720 2.87120 D45 0.49194 0.00228 0.00000 0.01899 0.01870 0.51064 D46 2.72062 0.00199 0.00000 0.00591 0.00641 2.72703 D47 0.82505 0.00015 0.00000 -0.01067 -0.01060 0.81445 D48 -1.57142 0.00231 0.00000 0.02551 0.02530 -1.54611 D49 0.08010 0.00025 0.00000 0.01053 0.01047 0.09056 D50 -2.92585 0.00149 0.00000 0.02437 0.02437 -2.90148 D51 3.02740 -0.00130 0.00000 -0.01074 -0.01080 3.01660 D52 0.02145 -0.00006 0.00000 0.00309 0.00310 0.02455 D53 -0.40309 -0.00149 0.00000 0.01884 0.01934 -0.38375 D54 -2.40493 -0.00073 0.00000 0.01972 0.02021 -2.38471 D55 1.82134 -0.00051 0.00000 0.02065 0.02104 1.84237 D56 0.04246 0.00008 0.00000 0.03380 0.03366 0.07612 D57 -2.01833 0.00043 0.00000 0.03163 0.03155 -1.98679 D58 2.22634 0.00066 0.00000 0.03309 0.03297 2.25931 D59 -2.17571 -0.00117 0.00000 0.03637 0.03647 -2.13924 D60 2.04668 -0.00082 0.00000 0.03420 0.03436 2.08104 D61 0.00817 -0.00060 0.00000 0.03566 0.03578 0.04395 D62 2.10199 -0.00067 0.00000 0.03484 0.03483 2.13682 D63 0.04119 -0.00032 0.00000 0.03268 0.03272 0.07391 D64 -1.99732 -0.00009 0.00000 0.03414 0.03414 -1.96318 D65 -0.60824 -0.00005 0.00000 -0.02819 -0.02919 -0.63744 D66 -1.87988 -0.00031 0.00000 -0.00520 -0.00534 -1.88522 D67 0.03476 0.00079 0.00000 0.01572 0.01578 0.05054 D68 2.54520 0.00136 0.00000 0.02336 0.02285 2.56805 D69 1.23941 0.00105 0.00000 -0.00057 -0.00058 1.23884 D70 -3.12913 0.00214 0.00000 0.02036 0.02054 -3.10859 D71 -0.61869 0.00272 0.00000 0.02799 0.02762 -0.59108 D72 -0.06493 -0.00061 0.00000 -0.02072 -0.02081 -0.08574 D73 3.09719 -0.00187 0.00000 -0.02497 -0.02518 3.07201 D74 0.27772 -0.00038 0.00000 0.01749 0.01757 0.29529 D75 1.76125 0.00366 0.00000 0.04573 0.04562 1.80687 D76 -1.87399 0.00542 0.00000 0.08531 0.08516 -1.78883 D77 -1.47557 -0.00466 0.00000 -0.03273 -0.03254 -1.50811 D78 0.00797 -0.00062 0.00000 -0.00450 -0.00449 0.00348 D79 2.65591 0.00114 0.00000 0.03508 0.03505 2.69096 D80 2.43041 -0.00521 0.00000 -0.05261 -0.05247 2.37794 D81 -2.36924 -0.00117 0.00000 -0.02438 -0.02442 -2.39366 D82 0.27870 0.00058 0.00000 0.01520 0.01512 0.29382 D83 2.49637 0.00236 0.00000 0.05219 0.05267 2.54904 D84 -1.44549 0.00319 0.00000 0.06715 0.06737 -1.37812 D85 1.70297 0.00228 0.00000 0.00036 0.00048 1.70345 D86 -1.46858 0.00090 0.00000 0.00229 0.00246 -1.46611 D87 -0.04720 0.00028 0.00000 -0.00766 -0.00770 -0.05490 D88 3.06444 -0.00110 0.00000 -0.00573 -0.00572 3.05871 D89 -2.76747 -0.00071 0.00000 -0.03342 -0.03361 -2.80107 D90 0.34417 -0.00209 0.00000 -0.03149 -0.03163 0.31254 D91 0.06964 0.00023 0.00000 0.01780 0.01788 0.08752 D92 -3.04562 0.00143 0.00000 0.01598 0.01603 -3.02959 Item Value Threshold Converged? Maximum Force 0.006782 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.179390 0.001800 NO RMS Displacement 0.031374 0.001200 NO Predicted change in Energy=-5.174734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399853 1.403975 0.245297 2 6 0 -1.331688 -1.342344 0.183788 3 6 0 -1.082562 -0.695903 1.390175 4 6 0 -1.063770 0.715340 1.403145 5 1 0 -1.233912 2.476097 0.177399 6 1 0 -1.278862 -2.428966 0.155824 7 1 0 -0.712694 -1.252556 2.245345 8 1 0 -0.657292 1.243204 2.261241 9 6 0 -2.368647 -0.732882 -0.754569 10 1 0 -2.226467 -1.045551 -1.793155 11 1 0 -3.332819 -1.163913 -0.456154 12 6 0 -2.444531 0.818452 -0.672564 13 1 0 -3.420044 1.116298 -0.263008 14 1 0 -2.385315 1.269694 -1.667808 15 6 0 1.454276 -0.964683 0.399840 16 6 0 0.578438 -0.898396 -0.820739 17 6 0 0.554065 0.434457 -1.206568 18 6 0 1.389074 1.205791 -0.271850 19 8 0 1.853238 0.316432 0.722868 20 1 0 0.675568 -1.771405 -1.462312 21 1 0 0.379295 0.855338 -2.188591 22 8 0 1.779268 -1.925088 1.047102 23 8 0 1.712406 2.364217 -0.265259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.747853 0.000000 3 C 2.412655 1.391157 0.000000 4 C 1.388445 2.406797 1.411428 0.000000 5 H 1.087010 3.819698 3.399311 2.152130 0.000000 6 H 3.835894 1.088264 2.136741 3.389503 4.905316 7 H 3.395517 2.154352 1.085348 2.169140 4.295453 8 H 2.154361 3.384624 2.167890 1.086367 2.488958 9 C 2.550383 1.525530 2.501061 2.907882 3.528985 10 H 3.292227 2.190211 3.400641 3.830005 4.155750 11 H 3.289747 2.108528 2.948155 3.483844 4.249290 12 C 1.508861 2.576975 2.898814 2.495136 2.221671 13 H 2.102928 3.256652 3.388349 2.913566 2.611931 14 H 2.156186 3.370650 3.861605 3.388885 2.487152 15 C 3.712206 2.819735 2.736523 3.188989 4.372048 16 C 3.217294 2.203349 2.772736 3.201039 3.958295 17 C 2.620243 2.940438 3.270984 3.083324 3.046395 18 C 2.843384 3.755416 3.533802 3.010414 2.948823 19 O 3.463152 3.631240 3.176326 3.021727 3.806860 20 H 4.160089 2.631125 3.519149 4.173732 4.937209 21 H 3.064340 3.658613 4.165445 3.873319 3.290472 22 O 4.672511 3.280694 3.133476 3.896343 5.404264 23 O 3.296799 4.817338 4.462807 3.634490 2.981485 6 7 8 9 10 6 H 0.000000 7 H 2.463856 0.000000 8 H 4.278313 2.496425 0.000000 9 C 2.212046 3.465794 3.991085 0.000000 10 H 2.571053 4.317852 4.913129 1.093909 0.000000 11 H 2.488698 3.764440 4.509644 1.097482 1.739424 12 C 3.548343 3.975239 3.461481 1.555352 2.185814 13 H 4.162810 4.385550 3.744428 2.183240 2.905094 14 H 4.269655 4.946935 4.292341 2.201044 2.324071 15 C 3.110260 2.860861 3.577471 4.000142 4.285282 16 C 2.597284 3.345642 3.951212 2.952471 2.972330 17 C 3.662639 4.045541 3.761271 3.179501 3.204039 18 C 4.529045 4.098435 3.256618 4.255812 4.522726 19 O 4.203428 3.371004 3.086787 4.594365 4.982908 20 H 2.621173 3.992894 4.972849 3.293429 3.009673 21 H 4.362616 5.029457 4.585406 3.482821 3.249576 22 O 3.224970 2.845692 4.177204 4.676813 4.988644 23 O 5.665651 5.026459 3.640788 5.146498 5.429154 11 12 13 14 15 11 H 0.000000 12 C 2.183039 0.000000 13 H 2.290039 1.099124 0.000000 14 H 2.878942 1.094366 1.751473 0.000000 15 C 4.867104 4.419312 5.341241 4.900007 0.000000 16 C 3.937176 3.479636 4.511975 3.768551 1.503761 17 C 4.269165 3.069885 4.141106 3.090358 2.312686 18 C 5.286373 3.873904 4.809959 4.024772 2.272966 19 O 5.520571 4.546436 5.423951 4.958767 1.380135 20 H 4.177148 4.131111 5.152786 4.319666 2.173660 21 H 4.567110 3.205260 4.267428 2.843584 3.341860 22 O 5.382621 5.322100 6.164355 5.909410 1.202891 23 O 6.159418 4.453697 5.281984 4.467263 3.404491 16 17 18 19 20 16 C 0.000000 17 C 1.387788 0.000000 18 C 2.320779 1.471698 0.000000 19 O 2.341718 2.329057 1.412753 0.000000 20 H 1.087747 2.223959 3.284812 3.243607 0.000000 21 H 2.232994 1.082614 2.194622 3.307495 2.741356 22 O 2.446409 3.485342 3.419692 2.266057 2.745712 23 O 3.498441 2.439630 1.202721 2.278081 4.428469 21 22 23 21 H 0.000000 22 O 4.490034 0.000000 23 O 2.784440 4.486079 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 -1.263457 -1.270806 -0.655915 2 6 0 -1.298437 1.369038 0.106120 3 6 0 -0.886186 1.052833 -1.184376 4 6 0 -0.817003 -0.308269 -1.551449 5 1 0 -1.069579 -2.324165 -0.841494 6 1 0 -1.287048 2.412694 0.414295 7 1 0 -0.437393 1.810611 -1.818678 8 1 0 -0.293878 -0.598197 -2.458354 9 6 0 -2.417238 0.536678 0.724752 10 1 0 -2.409744 0.574348 1.817987 11 1 0 -3.353764 1.026299 0.428685 12 6 0 -2.428988 -0.942574 0.244341 13 1 0 -3.338326 -1.129345 -0.344127 14 1 0 -2.472178 -1.632722 1.092555 15 6 0 1.504957 1.068591 0.146317 16 6 0 0.493836 0.689916 1.192995 17 6 0 0.470327 -0.697346 1.223129 18 6 0 1.436230 -1.201648 0.233883 19 8 0 1.983540 -0.086242 -0.438570 20 1 0 0.484089 1.370549 2.041428 21 1 0 0.195441 -1.355565 2.037524 22 8 0 1.870625 2.163515 -0.191879 23 8 0 1.798100 -2.318895 -0.025626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2056729 0.8654915 0.6641885 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1828132579 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004969 0.001518 0.002100 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.671646882 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005789881 -0.003700544 0.008854957 2 6 -0.010659262 -0.005701456 -0.000620839 3 6 -0.003489733 0.001791533 0.001073989 4 6 -0.003423300 0.005616785 -0.006328473 5 1 0.002273115 -0.000435099 0.000485263 6 1 0.002314954 0.000171661 0.000517291 7 1 0.002393460 0.000475772 -0.000666561 8 1 0.003201940 -0.000389189 -0.001276856 9 6 0.003715053 0.000862096 -0.002154434 10 1 0.003930134 -0.002356811 -0.000267388 11 1 0.000071571 0.000263884 0.000500309 12 6 0.003609597 -0.001268882 -0.002766957 13 1 -0.000145323 0.000489231 -0.000540645 14 1 0.000051022 -0.000191044 -0.000127365 15 6 -0.000423371 -0.001914277 -0.000543031 16 6 0.013011018 0.001875756 0.004948919 17 6 0.010073919 0.003538699 0.001944348 18 6 -0.001319811 0.001584733 -0.000658316 19 8 -0.000996215 0.000066484 0.000447157 20 1 -0.014229019 0.001694010 -0.001591383 21 1 -0.008104274 -0.001444351 0.000858043 22 8 0.002652071 -0.000429907 -0.001386018 23 8 0.001282334 -0.000599083 -0.000702010 ------------------------------------------------------------------- Cartesian Forces: Max 0.014229019 RMS 0.003953123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007836158 RMS 0.001453066 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03161 -0.00049 0.00165 0.00475 0.00959 Eigenvalues --- 0.01098 0.01235 0.01385 0.01655 0.01962 Eigenvalues --- 0.02085 0.02393 0.02647 0.02750 0.03100 Eigenvalues --- 0.03483 0.03571 0.03739 0.03907 0.04061 Eigenvalues --- 0.04284 0.04696 0.04916 0.05212 0.05959 Eigenvalues --- 0.06550 0.06601 0.07315 0.08152 0.08836 Eigenvalues --- 0.10183 0.10343 0.11820 0.11940 0.13237 Eigenvalues --- 0.14135 0.15569 0.16534 0.18695 0.19570 Eigenvalues --- 0.20297 0.22488 0.23108 0.24863 0.25696 Eigenvalues --- 0.28342 0.28935 0.29226 0.30738 0.31958 Eigenvalues --- 0.32246 0.33236 0.33825 0.34102 0.34208 Eigenvalues --- 0.34805 0.34893 0.36346 0.36439 0.48105 Eigenvalues --- 0.52252 0.92974 0.944051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D28 D71 1 0.55271 0.52870 -0.16420 0.15069 0.14730 D4 D83 D75 D27 A42 1 -0.14273 -0.13557 -0.12746 0.11581 -0.11180 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05150 -0.07981 0.00478 -0.03161 2 R2 0.00241 0.00170 -0.00188 -0.00049 3 R3 0.01390 0.01092 -0.00323 0.00165 4 R4 -0.56059 0.55271 -0.00811 0.00475 5 R5 0.04537 -0.06056 0.00720 0.00959 6 R6 0.00193 0.00115 0.00231 0.01098 7 R7 0.01806 -0.03619 -0.00136 0.01235 8 R8 -0.42917 0.52870 0.00115 0.01385 9 R9 -0.04814 0.07594 -0.00835 0.01655 10 R10 0.00027 0.00121 -0.00146 0.01962 11 R11 -0.00012 0.00047 -0.00068 0.02085 12 R12 -0.00855 0.00389 -0.00221 0.02393 13 R13 -0.00169 0.00045 0.00080 0.02647 14 R14 0.01093 0.00979 -0.00078 0.02750 15 R15 -0.18761 0.03263 -0.00003 0.03100 16 R16 -0.00202 -0.00109 -0.00016 0.03483 17 R17 0.00063 0.00167 0.00073 0.03571 18 R18 0.00893 -0.03520 -0.00082 0.03739 19 R19 0.01429 0.01169 0.00106 0.03907 20 R20 -0.00208 0.00148 -0.00053 0.04061 21 R21 0.05544 -0.09636 -0.00057 0.04284 22 R22 0.01110 -0.01113 -0.00095 0.04696 23 R23 0.01347 -0.01760 0.00018 0.04916 24 R24 0.00575 -0.00120 -0.00100 0.05212 25 R25 -0.00287 0.00439 0.00124 0.05959 26 R26 -0.00202 -0.00112 -0.00071 0.06550 27 A1 -0.03272 -0.00066 -0.00092 0.06601 28 A2 -0.01023 0.03773 0.00011 0.07315 29 A3 0.02151 -0.00857 0.00186 0.08152 30 A4 -0.01104 -0.00112 -0.00072 0.08836 31 A5 0.03021 0.00248 -0.00037 0.10183 32 A6 0.08589 -0.08346 0.00059 0.10343 33 A7 -0.02428 0.00574 -0.00050 0.11820 34 A8 -0.02036 0.04989 0.00021 0.11940 35 A9 0.01574 -0.00520 -0.00064 0.13237 36 A10 -0.01196 0.01942 0.00081 0.14135 37 A11 0.03409 -0.04805 -0.00061 0.15569 38 A12 0.04844 -0.07882 0.00008 0.16534 39 A13 -0.02169 0.02412 0.00109 0.18695 40 A14 0.00726 -0.00207 -0.00182 0.19570 41 A15 0.02161 -0.02811 0.00039 0.20297 42 A16 -0.01816 -0.00392 0.00017 0.22488 43 A17 0.00524 0.01158 -0.00049 0.23108 44 A18 0.01698 -0.01271 0.00170 0.24863 45 A19 -0.01000 0.00497 0.00049 0.25696 46 A20 0.00323 -0.01144 -0.00443 0.28342 47 A21 -0.00705 -0.00118 0.00391 0.28935 48 A22 0.01378 -0.00080 -0.00068 0.29226 49 A23 -0.00257 0.01797 -0.00358 0.30738 50 A24 0.00504 -0.01151 0.00035 0.31958 51 A25 -0.03060 0.09415 -0.00024 0.32246 52 A26 -0.03751 0.02154 -0.00044 0.33236 53 A27 0.01690 -0.01453 -0.00018 0.33825 54 A28 0.00297 0.00234 0.00009 0.34102 55 A29 0.00455 -0.01739 0.00043 0.34208 56 A30 0.01540 0.00687 0.00007 0.34805 57 A31 0.00014 -0.00177 0.00011 0.34893 58 A32 0.00453 -0.01922 -0.00011 0.36346 59 A33 -0.00124 0.00839 0.00068 0.36439 60 A34 -0.00319 0.01161 0.00627 0.48105 61 A35 0.04454 -0.10648 0.00176 0.52252 62 A36 0.00900 -0.02607 0.00096 0.92974 63 A37 0.05647 -0.00710 0.00089 0.94405 64 A38 -0.01524 0.02687 0.000001000.00000 65 A39 0.00647 0.06361 0.000001000.00000 66 A40 -0.06328 0.00182 0.000001000.00000 67 A41 0.03691 -0.01262 0.000001000.00000 68 A42 0.07557 -0.11180 0.000001000.00000 69 A43 0.05574 0.02362 0.000001000.00000 70 A44 0.00356 0.01719 0.000001000.00000 71 A45 -0.08327 0.00051 0.000001000.00000 72 A46 0.01346 0.01979 0.000001000.00000 73 A47 -0.00463 -0.01818 0.000001000.00000 74 A48 -0.00348 -0.00063 0.000001000.00000 75 A49 0.00825 0.01779 0.000001000.00000 76 A50 0.01371 -0.00433 0.000001000.00000 77 A51 0.02562 0.01622 0.000001000.00000 78 D1 -0.03755 -0.00528 0.000001000.00000 79 D2 -0.00536 -0.04475 0.000001000.00000 80 D3 0.11231 -0.10327 0.000001000.00000 81 D4 0.14450 -0.14273 0.000001000.00000 82 D5 0.00284 -0.00805 0.000001000.00000 83 D6 0.03503 -0.04752 0.000001000.00000 84 D7 -0.10270 0.09454 0.000001000.00000 85 D8 -0.10789 0.07620 0.000001000.00000 86 D9 -0.09685 0.06721 0.000001000.00000 87 D10 0.04702 0.00027 0.000001000.00000 88 D11 0.04183 -0.01807 0.000001000.00000 89 D12 0.05287 -0.02706 0.000001000.00000 90 D13 -0.03102 0.04207 0.000001000.00000 91 D14 -0.03621 0.02373 0.000001000.00000 92 D15 -0.02517 0.01475 0.000001000.00000 93 D16 0.06811 -0.01453 0.000001000.00000 94 D17 0.05224 -0.01155 0.000001000.00000 95 D18 0.02312 -0.00783 0.000001000.00000 96 D19 0.04841 -0.01739 0.000001000.00000 97 D20 0.03254 -0.01441 0.000001000.00000 98 D21 0.00343 -0.01069 0.000001000.00000 99 D22 0.06495 -0.04070 0.000001000.00000 100 D23 0.04908 -0.03772 0.000001000.00000 101 D24 0.01997 -0.03400 0.000001000.00000 102 D25 0.00732 -0.02130 0.000001000.00000 103 D26 -0.03258 0.01358 0.000001000.00000 104 D27 -0.09511 0.11581 0.000001000.00000 105 D28 -0.13500 0.15069 0.000001000.00000 106 D29 -0.03507 0.03661 0.000001000.00000 107 D30 -0.07496 0.07149 0.000001000.00000 108 D31 0.07412 -0.08376 0.000001000.00000 109 D32 0.08743 -0.08889 0.000001000.00000 110 D33 0.09173 -0.11145 0.000001000.00000 111 D34 -0.02837 0.04295 0.000001000.00000 112 D35 -0.01506 0.03782 0.000001000.00000 113 D36 -0.01076 0.01526 0.000001000.00000 114 D37 0.03304 -0.04836 0.000001000.00000 115 D38 0.04635 -0.05349 0.000001000.00000 116 D39 0.05065 -0.07605 0.000001000.00000 117 D40 0.06141 -0.02827 0.000001000.00000 118 D41 0.05846 -0.00977 0.000001000.00000 119 D42 0.09297 0.00799 0.000001000.00000 120 D43 0.07376 -0.02038 0.000001000.00000 121 D44 0.07082 -0.00188 0.000001000.00000 122 D45 0.10532 0.01588 0.000001000.00000 123 D46 0.06065 -0.00155 0.000001000.00000 124 D47 0.05770 0.01695 0.000001000.00000 125 D48 0.09221 0.03471 0.000001000.00000 126 D49 -0.00414 -0.01498 0.000001000.00000 127 D50 -0.03510 0.02208 0.000001000.00000 128 D51 0.03380 -0.04644 0.000001000.00000 129 D52 0.00284 -0.00938 0.000001000.00000 130 D53 0.00379 -0.04873 0.000001000.00000 131 D54 -0.00314 -0.03711 0.000001000.00000 132 D55 -0.01540 -0.03208 0.000001000.00000 133 D56 0.00178 0.00526 0.000001000.00000 134 D57 0.00107 0.02150 0.000001000.00000 135 D58 -0.01098 0.03023 0.000001000.00000 136 D59 0.02281 -0.01519 0.000001000.00000 137 D60 0.02210 0.00106 0.000001000.00000 138 D61 0.01006 0.00979 0.000001000.00000 139 D62 0.00483 -0.01779 0.000001000.00000 140 D63 0.00412 -0.00154 0.000001000.00000 141 D64 -0.00792 0.00719 0.000001000.00000 142 D65 0.13892 -0.03051 0.000001000.00000 143 D66 -0.03676 0.05354 0.000001000.00000 144 D67 -0.01491 -0.00591 0.000001000.00000 145 D68 -0.12233 0.09635 0.000001000.00000 146 D69 -0.03007 0.10449 0.000001000.00000 147 D70 -0.00822 0.04504 0.000001000.00000 148 D71 -0.11564 0.14730 0.000001000.00000 149 D72 0.01962 0.02055 0.000001000.00000 150 D73 0.01344 -0.02638 0.000001000.00000 151 D74 -0.04367 -0.00686 0.000001000.00000 152 D75 0.05001 -0.12746 0.000001000.00000 153 D76 -0.10534 -0.02862 0.000001000.00000 154 D77 -0.09061 0.11086 0.000001000.00000 155 D78 0.00307 -0.00973 0.000001000.00000 156 D79 -0.15228 0.08911 0.000001000.00000 157 D80 -0.00040 -0.04361 0.000001000.00000 158 D81 0.09329 -0.16420 0.000001000.00000 159 D82 -0.06207 -0.06536 0.000001000.00000 160 D83 0.06923 -0.13557 0.000001000.00000 161 D84 -0.03590 0.01288 0.000001000.00000 162 D85 0.07190 -0.02798 0.000001000.00000 163 D86 0.07800 -0.07156 0.000001000.00000 164 D87 0.00922 0.02181 0.000001000.00000 165 D88 0.01532 -0.02178 0.000001000.00000 166 D89 0.17309 -0.05856 0.000001000.00000 167 D90 0.17919 -0.10214 0.000001000.00000 168 D91 -0.01827 -0.02651 0.000001000.00000 169 D92 -0.02341 0.01190 0.000001000.00000 RFO step: Lambda0=7.064379177D-04 Lambda=-1.13083653D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.02724337 RMS(Int)= 0.00488408 Iteration 2 RMS(Cart)= 0.00495403 RMS(Int)= 0.00026663 Iteration 3 RMS(Cart)= 0.00001205 RMS(Int)= 0.00026642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62378 -0.00784 0.00000 -0.02373 -0.02374 2.60004 R2 2.05415 -0.00011 0.00000 -0.00013 -0.00013 2.05402 R3 2.85133 0.00064 0.00000 0.00157 0.00166 2.85299 R4 4.95154 0.00023 0.00000 -0.05055 -0.05064 4.90091 R5 2.62891 0.00180 0.00000 0.01200 0.01185 2.64075 R6 2.05652 -0.00007 0.00000 -0.00027 -0.00027 2.05625 R7 2.88283 -0.00154 0.00000 -0.00207 -0.00231 2.88052 R8 4.16373 0.00403 0.00000 -0.06766 -0.06726 4.09647 R9 2.66721 0.00191 0.00000 -0.00401 -0.00419 2.66302 R10 2.05101 0.00005 0.00000 0.00048 0.00048 2.05149 R11 2.05294 0.00000 0.00000 0.00025 0.00025 2.05319 R12 2.06719 0.00006 0.00000 -0.00025 -0.00043 2.06676 R13 2.07394 -0.00003 0.00000 -0.00012 -0.00012 2.07382 R14 2.93919 -0.00050 0.00000 -0.00004 0.00015 2.93934 R15 5.68746 -0.00539 0.00000 -0.26543 -0.26536 5.42210 R16 2.07704 0.00006 0.00000 0.00035 0.00035 2.07739 R17 2.06805 0.00004 0.00000 -0.00029 -0.00029 2.06776 R18 2.84170 -0.00038 0.00000 -0.00332 -0.00330 2.83839 R19 2.60808 0.00043 0.00000 0.00092 0.00097 2.60905 R20 2.27314 0.00032 0.00000 0.00001 0.00001 2.27314 R21 2.62254 0.00121 0.00000 0.01816 0.01808 2.64062 R22 2.05554 0.00017 0.00000 -0.00077 -0.00094 2.05461 R23 2.78111 -0.00071 0.00000 -0.00648 -0.00653 2.77457 R24 2.04584 -0.00003 0.00000 -0.00076 -0.00076 2.04508 R25 2.66972 0.00035 0.00000 0.00432 0.00436 2.67407 R26 2.27281 -0.00024 0.00000 -0.00047 -0.00047 2.27234 A1 2.09939 -0.00068 0.00000 -0.00497 -0.00513 2.09426 A2 2.07420 0.00111 0.00000 0.00845 0.00843 2.08263 A3 1.66901 0.00071 0.00000 0.00641 0.00659 1.67560 A4 2.03805 0.00025 0.00000 0.00359 0.00361 2.04166 A5 1.78902 -0.00115 0.00000 -0.01270 -0.01273 1.77629 A6 1.60645 -0.00120 0.00000 -0.01093 -0.01111 1.59534 A7 2.06868 0.00084 0.00000 -0.00184 -0.00191 2.06677 A8 2.05951 -0.00021 0.00000 0.00680 0.00683 2.06634 A9 1.71781 -0.00092 0.00000 0.00230 0.00234 1.72015 A10 1.99994 0.00042 0.00000 0.00140 0.00136 2.00130 A11 1.71872 -0.00030 0.00000 0.00658 0.00680 1.72552 A12 1.80118 -0.00057 0.00000 -0.02018 -0.02036 1.78082 A13 2.06573 -0.00013 0.00000 -0.00140 -0.00158 2.06415 A14 2.10131 0.00011 0.00000 -0.00322 -0.00320 2.09811 A15 2.09559 -0.00021 0.00000 0.00101 0.00103 2.09662 A16 2.07719 0.00052 0.00000 0.00014 0.00013 2.07731 A17 2.10397 -0.00032 0.00000 0.00073 0.00073 2.10469 A18 2.09217 -0.00030 0.00000 -0.00128 -0.00127 2.09091 A19 1.96217 0.00028 0.00000 -0.00784 -0.00848 1.95369 A20 1.84732 -0.00004 0.00000 0.00744 0.00777 1.85509 A21 1.98145 -0.00051 0.00000 -0.00340 -0.00366 1.97779 A22 1.83391 -0.00034 0.00000 0.00106 0.00088 1.83479 A23 1.91930 0.00069 0.00000 0.00237 0.00318 1.92248 A24 1.91190 -0.00012 0.00000 0.00112 0.00102 1.91292 A25 1.66081 0.00026 0.00000 0.02504 0.02437 1.68518 A26 1.96638 0.00083 0.00000 -0.00205 -0.00235 1.96403 A27 1.85737 -0.00061 0.00000 0.00019 0.00032 1.85769 A28 1.93451 0.00018 0.00000 0.00173 0.00179 1.93630 A29 1.91053 -0.00024 0.00000 -0.00035 -0.00034 1.91018 A30 1.93979 -0.00022 0.00000 0.00107 0.00124 1.94104 A31 1.84955 -0.00003 0.00000 -0.00058 -0.00063 1.84892 A32 1.89381 -0.00037 0.00000 -0.00070 -0.00070 1.89311 A33 2.25146 0.00052 0.00000 0.00162 0.00162 2.25309 A34 2.13778 -0.00014 0.00000 -0.00090 -0.00090 2.13688 A35 1.69712 0.00368 0.00000 0.04255 0.04231 1.73943 A36 1.88077 -0.00094 0.00000 0.00391 0.00377 1.88454 A37 1.75647 -0.00271 0.00000 -0.05018 -0.05025 1.70622 A38 1.85274 -0.00012 0.00000 -0.00274 -0.00286 1.84989 A39 1.97291 -0.00003 0.00000 0.01848 0.01932 1.99223 A40 2.22484 0.00077 0.00000 -0.00294 -0.00403 2.22081 A41 1.78689 0.00029 0.00000 -0.00699 -0.00700 1.77989 A42 1.44773 0.00256 0.00000 0.02634 0.02617 1.47390 A43 1.81150 -0.00299 0.00000 -0.03188 -0.03221 1.77929 A44 1.89317 0.00038 0.00000 0.00080 0.00095 1.89412 A45 2.25029 -0.00051 0.00000 -0.00590 -0.00676 2.24352 A46 2.05325 0.00066 0.00000 0.01620 0.01658 2.06983 A47 1.87934 -0.00049 0.00000 -0.00233 -0.00245 1.87689 A48 2.29271 0.00045 0.00000 0.00358 0.00363 2.29634 A49 2.11082 0.00003 0.00000 -0.00115 -0.00110 2.10972 A50 1.90136 0.00060 0.00000 0.00367 0.00363 1.90500 A51 1.35428 0.00297 0.00000 0.04461 0.04429 1.39857 D1 -2.96218 0.00013 0.00000 0.00699 0.00695 -2.95523 D2 0.02882 -0.00066 0.00000 0.00375 0.00372 0.03254 D3 0.58934 -0.00180 0.00000 -0.01321 -0.01328 0.57606 D4 -2.70284 -0.00259 0.00000 -0.01645 -0.01651 -2.71935 D5 -1.07675 -0.00098 0.00000 -0.00551 -0.00550 -1.08225 D6 1.91425 -0.00178 0.00000 -0.00874 -0.00873 1.90552 D7 -0.63980 0.00100 0.00000 -0.01926 -0.01913 -0.65893 D8 1.45406 0.00079 0.00000 -0.02075 -0.02071 1.43335 D9 -2.82586 0.00051 0.00000 -0.02047 -0.02038 -2.84625 D10 2.89751 -0.00063 0.00000 -0.03671 -0.03669 2.86082 D11 -1.29181 -0.00084 0.00000 -0.03820 -0.03827 -1.33008 D12 0.71145 -0.00112 0.00000 -0.03791 -0.03794 0.67351 D13 1.06303 0.00126 0.00000 -0.01712 -0.01695 1.04609 D14 -3.12629 0.00106 0.00000 -0.01861 -0.01853 3.13837 D15 -1.12303 0.00078 0.00000 -0.01832 -0.01820 -1.14123 D16 0.71581 0.00072 0.00000 -0.00877 -0.00867 0.70714 D17 -1.15935 -0.00014 0.00000 -0.01505 -0.01499 -1.17434 D18 3.08515 -0.00141 0.00000 -0.03780 -0.03742 3.04773 D19 2.85814 -0.00007 0.00000 -0.01523 -0.01526 2.84288 D20 0.98298 -0.00093 0.00000 -0.02151 -0.02157 0.96140 D21 -1.05571 -0.00219 0.00000 -0.04425 -0.04401 -1.09972 D22 -1.36543 -0.00031 0.00000 -0.01647 -0.01631 -1.38174 D23 3.04259 -0.00117 0.00000 -0.02275 -0.02262 3.01998 D24 1.00391 -0.00244 0.00000 -0.04550 -0.04505 0.95885 D25 3.06883 -0.00086 0.00000 -0.00551 -0.00529 3.06354 D26 0.14353 0.00033 0.00000 0.01307 0.01317 0.15670 D27 -0.67263 0.00110 0.00000 0.00603 0.00622 -0.66642 D28 2.68525 0.00230 0.00000 0.02461 0.02468 2.70993 D29 1.24528 -0.00021 0.00000 -0.01408 -0.01412 1.23116 D30 -1.68002 0.00098 0.00000 0.00450 0.00434 -1.67568 D31 2.74803 -0.00090 0.00000 -0.04384 -0.04336 2.70467 D32 -1.54237 -0.00118 0.00000 -0.04215 -0.04206 -1.58443 D33 0.55531 -0.00165 0.00000 -0.03777 -0.03774 0.51757 D34 -0.97050 0.00115 0.00000 -0.03393 -0.03346 -1.00396 D35 1.02229 0.00086 0.00000 -0.03224 -0.03216 0.99013 D36 3.11997 0.00039 0.00000 -0.02786 -0.02784 3.09213 D37 0.87765 0.00065 0.00000 -0.03671 -0.03608 0.84156 D38 2.87044 0.00037 0.00000 -0.03502 -0.03478 2.83565 D39 -1.31507 -0.00010 0.00000 -0.03064 -0.03046 -1.34553 D40 0.60678 0.00220 0.00000 0.00664 0.00706 0.61384 D41 -1.30580 0.00114 0.00000 -0.00776 -0.00768 -1.31348 D42 2.61683 0.00252 0.00000 0.02581 0.02563 2.64245 D43 -1.49940 0.00164 0.00000 0.00624 0.00664 -1.49275 D44 2.87120 0.00059 0.00000 -0.00815 -0.00810 2.86310 D45 0.51064 0.00197 0.00000 0.02542 0.02521 0.53586 D46 2.72703 0.00146 0.00000 0.00839 0.00884 2.73588 D47 0.81445 0.00041 0.00000 -0.00601 -0.00590 0.80855 D48 -1.54611 0.00179 0.00000 0.02756 0.02741 -1.51870 D49 0.09056 0.00033 0.00000 0.01890 0.01884 0.10940 D50 -2.90148 0.00112 0.00000 0.02194 0.02186 -2.87961 D51 3.01660 -0.00082 0.00000 -0.00016 -0.00015 3.01644 D52 0.02455 -0.00003 0.00000 0.00288 0.00288 0.02743 D53 -0.38375 -0.00080 0.00000 0.03228 0.03283 -0.35092 D54 -2.38471 -0.00070 0.00000 0.02665 0.02724 -2.35747 D55 1.84237 -0.00072 0.00000 0.02357 0.02396 1.86633 D56 0.07612 -0.00042 0.00000 0.03698 0.03683 0.11295 D57 -1.98679 -0.00002 0.00000 0.03825 0.03812 -1.94866 D58 2.25931 0.00029 0.00000 0.03854 0.03837 2.29768 D59 -2.13924 -0.00095 0.00000 0.04821 0.04844 -2.09080 D60 2.08104 -0.00055 0.00000 0.04948 0.04973 2.13077 D61 0.04395 -0.00025 0.00000 0.04978 0.04998 0.09392 D62 2.13682 -0.00087 0.00000 0.04497 0.04500 2.18182 D63 0.07391 -0.00047 0.00000 0.04624 0.04629 0.12021 D64 -1.96318 -0.00016 0.00000 0.04654 0.04654 -1.91664 D65 -0.63744 -0.00022 0.00000 -0.04067 -0.04192 -0.67936 D66 -1.88522 0.00009 0.00000 -0.00728 -0.00735 -1.89257 D67 0.05054 0.00037 0.00000 0.01148 0.01149 0.06203 D68 2.56805 0.00138 0.00000 0.02394 0.02338 2.59144 D69 1.23884 0.00093 0.00000 -0.00567 -0.00560 1.23324 D70 -3.10859 0.00121 0.00000 0.01310 0.01325 -3.09534 D71 -0.59108 0.00222 0.00000 0.02555 0.02514 -0.56594 D72 -0.08574 -0.00023 0.00000 -0.01461 -0.01470 -0.10044 D73 3.07201 -0.00102 0.00000 -0.01613 -0.01634 3.05567 D74 0.29529 0.00040 0.00000 0.01754 0.01751 0.31280 D75 1.80687 0.00331 0.00000 0.04372 0.04352 1.85039 D76 -1.78883 0.00484 0.00000 0.07583 0.07569 -1.71314 D77 -1.50811 -0.00330 0.00000 -0.03025 -0.03007 -1.53818 D78 0.00348 -0.00039 0.00000 -0.00407 -0.00406 -0.00058 D79 2.69096 0.00114 0.00000 0.02804 0.02811 2.71907 D80 2.37794 -0.00404 0.00000 -0.05551 -0.05543 2.32252 D81 -2.39366 -0.00112 0.00000 -0.02932 -0.02942 -2.42308 D82 0.29382 0.00041 0.00000 0.00279 0.00275 0.29657 D83 2.54904 0.00206 0.00000 0.05096 0.05163 2.60067 D84 -1.37812 0.00284 0.00000 0.06972 0.07025 -1.30786 D85 1.70345 0.00138 0.00000 -0.00340 -0.00341 1.70005 D86 -1.46611 0.00041 0.00000 0.00050 0.00055 -1.46556 D87 -0.05490 0.00028 0.00000 -0.00431 -0.00434 -0.05924 D88 3.05871 -0.00068 0.00000 -0.00041 -0.00038 3.05834 D89 -2.80107 -0.00070 0.00000 -0.02623 -0.02635 -2.82742 D90 0.31254 -0.00167 0.00000 -0.02233 -0.02239 0.29016 D91 0.08752 -0.00001 0.00000 0.01200 0.01207 0.09959 D92 -3.02959 0.00082 0.00000 0.00849 0.00852 -3.02107 Item Value Threshold Converged? Maximum Force 0.007836 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.153208 0.001800 NO RMS Displacement 0.029612 0.001200 NO Predicted change in Energy=-3.759626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398594 1.397516 0.259893 2 6 0 -1.334676 -1.342629 0.186984 3 6 0 -1.098853 -0.692390 1.401223 4 6 0 -1.068496 0.716470 1.408922 5 1 0 -1.215947 2.466758 0.190559 6 1 0 -1.285433 -2.429381 0.163445 7 1 0 -0.731588 -1.250010 2.257210 8 1 0 -0.652788 1.242940 2.263616 9 6 0 -2.342058 -0.730405 -0.779388 10 1 0 -2.145819 -1.024015 -1.814482 11 1 0 -3.314143 -1.176934 -0.534454 12 6 0 -2.436919 0.818311 -0.670541 13 1 0 -3.416181 1.096738 -0.255809 14 1 0 -2.383804 1.288550 -1.657130 15 6 0 1.468287 -0.961086 0.401395 16 6 0 0.551233 -0.901596 -0.786677 17 6 0 0.526962 0.436790 -1.187593 18 6 0 1.395497 1.208493 -0.289900 19 8 0 1.877352 0.322658 0.702824 20 1 0 0.594875 -1.779492 -1.426608 21 1 0 0.298221 0.844304 -2.163702 22 8 0 1.818581 -1.916995 1.042090 23 8 0 1.731463 2.363008 -0.302431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.741860 0.000000 3 C 2.400040 1.397426 0.000000 4 C 1.375884 2.409123 1.409208 0.000000 5 H 1.086943 3.811238 3.385209 2.137676 0.000000 6 H 3.829784 1.088122 2.141038 3.390377 4.896707 7 H 3.382835 2.158270 1.085604 2.167982 4.280189 8 H 2.143601 3.385637 2.165225 1.086501 2.472336 9 C 2.549172 1.524307 2.510393 2.916181 3.525730 10 H 3.274934 2.182965 3.398070 3.818410 4.131628 11 H 3.305769 2.113343 2.981466 3.522019 4.266680 12 C 1.509736 2.572927 2.892205 2.491409 2.224779 13 H 2.104062 3.237166 3.364037 2.903026 2.630062 14 H 2.158122 3.380019 3.863774 3.384965 2.483147 15 C 3.715109 2.836926 2.768043 3.203838 4.358862 16 C 3.191089 2.167758 2.748355 3.172115 3.927305 17 C 2.593448 2.919159 3.258879 3.060327 3.009618 18 C 2.853935 3.766893 3.563010 3.033043 2.938318 19 O 3.476108 3.654640 3.221162 3.054781 3.798431 20 H 4.112369 2.552978 3.470898 4.127574 4.891313 21 H 3.009823 3.602047 4.125764 3.827257 3.235368 22 O 4.684873 3.317247 3.184345 3.924910 5.399144 23 O 3.323498 4.834509 4.499843 3.671456 2.990155 6 7 8 9 10 6 H 0.000000 7 H 2.466072 0.000000 8 H 4.277488 2.494204 0.000000 9 C 2.211766 3.476281 4.000950 0.000000 10 H 2.574396 4.316225 4.898889 1.093680 0.000000 11 H 2.484220 3.803724 4.557170 1.097420 1.739781 12 C 3.545272 3.969614 3.460160 1.555432 2.188038 13 H 4.141181 4.362285 3.742355 2.183192 2.922478 14 H 4.282980 4.949360 4.286111 2.201897 2.330097 15 C 3.129775 2.892573 3.581140 3.995772 4.239792 16 C 2.571031 3.321486 3.918289 2.898360 2.888851 17 C 3.650345 4.036820 3.735309 3.124140 3.109775 18 C 4.541700 4.129952 3.273699 4.238896 4.455263 19 O 4.227040 3.419938 3.112009 4.594488 4.933181 20 H 2.546799 3.950997 4.930468 3.185130 2.869250 21 H 4.317474 4.999112 4.545819 3.371513 3.096110 22 O 3.266414 2.902542 4.193446 4.694326 4.967281 23 O 5.682050 5.066783 3.677472 5.137146 5.365775 11 12 13 14 15 11 H 0.000000 12 C 2.183814 0.000000 13 H 2.292954 1.099308 0.000000 14 H 2.864357 1.094214 1.751084 0.000000 15 C 4.877914 4.423340 5.340842 4.912942 0.000000 16 C 3.883369 3.449728 4.473872 3.764156 1.502013 17 C 4.217201 3.032737 4.105135 3.068961 2.316254 18 C 5.284958 3.870987 4.813097 4.019807 2.278215 19 O 5.543578 4.554639 5.435041 4.965862 1.380649 20 H 4.054557 4.063495 5.072676 4.282353 2.185002 21 H 4.448485 3.116279 4.183367 2.765362 3.347866 22 O 5.420151 5.340813 6.178177 5.934757 1.202896 23 O 6.167914 4.460606 5.301307 4.463753 3.407966 16 17 18 19 20 16 C 0.000000 17 C 1.397355 0.000000 18 C 2.326380 1.468241 0.000000 19 O 2.340086 2.325996 1.415058 0.000000 20 H 1.087253 2.230167 3.295627 3.255498 0.000000 21 H 2.237941 1.082210 2.201768 3.314022 2.741462 22 O 2.445730 3.489996 3.423723 2.265966 2.758774 23 O 3.505007 2.438165 1.202470 2.279221 4.440260 21 22 23 21 H 0.000000 22 O 4.495928 0.000000 23 O 2.797316 4.487065 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 -1.264754 -1.256073 -0.677270 2 6 0 -1.307087 1.369807 0.110611 3 6 0 -0.907920 1.060706 -1.192432 4 6 0 -0.826893 -0.296964 -1.561263 5 1 0 -1.053642 -2.305542 -0.865665 6 1 0 -1.299535 2.412735 0.420856 7 1 0 -0.463069 1.824170 -1.823120 8 1 0 -0.295640 -0.579995 -2.465779 9 6 0 -2.398230 0.522409 0.754690 10 1 0 -2.334964 0.535754 1.846457 11 1 0 -3.350220 1.013880 0.516988 12 6 0 -2.424686 -0.944248 0.237403 13 1 0 -3.338210 -1.108096 -0.351755 14 1 0 -2.470689 -1.655989 1.067229 15 6 0 1.513476 1.067955 0.148780 16 6 0 0.466434 0.696382 1.159561 17 6 0 0.442945 -0.700356 1.193803 18 6 0 1.437361 -1.207165 0.239857 19 8 0 2.000291 -0.090727 -0.422762 20 1 0 0.403737 1.376470 2.005533 21 1 0 0.116200 -1.349852 1.995407 22 8 0 1.902165 2.159459 -0.174485 23 8 0 1.810314 -2.323514 -0.006327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2082565 0.8627826 0.6621049 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2334489415 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.46D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001802 0.000931 0.000329 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.674953746 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006073689 0.002790815 -0.002285351 2 6 -0.006939532 -0.002925720 0.001889552 3 6 -0.003354273 -0.000756677 -0.001269260 4 6 -0.000846576 -0.000447651 0.003346093 5 1 0.001317002 -0.000145516 0.000063802 6 1 0.001941263 0.000074509 0.000720059 7 1 0.001802810 0.000308924 -0.000594911 8 1 0.002706446 -0.000458522 -0.000978957 9 6 0.002469046 0.001037184 -0.001322700 10 1 0.003467207 -0.002098995 -0.000558808 11 1 0.000046255 0.000346730 0.000615993 12 6 0.002682496 -0.001482803 -0.001767770 13 1 -0.000104612 0.000363795 -0.000428248 14 1 0.000245557 -0.000294356 -0.000088454 15 6 0.000056186 -0.001404714 -0.000348622 16 6 0.009212619 0.006794321 0.001736124 17 6 0.007625561 -0.002737937 0.002820710 18 6 -0.000766301 0.000179345 -0.000279913 19 8 -0.000793488 0.000095771 0.000432680 20 1 -0.010949054 0.002238781 -0.001135699 21 1 -0.006361587 -0.000955490 0.001126905 22 8 0.001660355 -0.000347228 -0.001160762 23 8 0.000956306 -0.000174565 -0.000532462 ------------------------------------------------------------------- Cartesian Forces: Max 0.010949054 RMS 0.002896045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004850064 RMS 0.001066556 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03166 -0.00112 0.00149 0.00615 0.00978 Eigenvalues --- 0.01102 0.01234 0.01380 0.01679 0.01955 Eigenvalues --- 0.02080 0.02375 0.02653 0.02725 0.03084 Eigenvalues --- 0.03483 0.03561 0.03728 0.03903 0.04056 Eigenvalues --- 0.04264 0.04652 0.04899 0.05193 0.05903 Eigenvalues --- 0.06494 0.06601 0.07296 0.08164 0.08825 Eigenvalues --- 0.10139 0.10338 0.11748 0.11918 0.13161 Eigenvalues --- 0.14104 0.15551 0.16472 0.18642 0.19652 Eigenvalues --- 0.20271 0.22479 0.23070 0.24908 0.25719 Eigenvalues --- 0.28481 0.28983 0.29166 0.30776 0.31921 Eigenvalues --- 0.32137 0.33235 0.33823 0.34101 0.34208 Eigenvalues --- 0.34805 0.34891 0.36346 0.36443 0.47808 Eigenvalues --- 0.52211 0.92969 0.943921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D28 D71 1 0.55286 0.53010 -0.16319 0.14931 0.14682 D4 D83 D75 D27 A42 1 -0.14128 -0.14092 -0.12779 0.11556 -0.10967 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05783 -0.08856 0.00296 -0.03166 2 R2 0.00247 0.00171 -0.00081 -0.00112 3 R3 0.01205 0.01259 -0.00332 0.00149 4 R4 -0.55361 0.55286 -0.00466 0.00615 5 R5 0.04354 -0.05815 0.00596 0.00978 6 R6 0.00201 0.00109 0.00282 0.01102 7 R7 0.01973 -0.03514 -0.00124 0.01234 8 R8 -0.41539 0.53010 0.00095 0.01380 9 R9 -0.04672 0.07526 -0.00680 0.01679 10 R10 0.00018 0.00118 -0.00086 0.01955 11 R11 -0.00018 0.00052 -0.00054 0.02080 12 R12 -0.00920 0.00430 -0.00187 0.02375 13 R13 -0.00168 0.00054 0.00078 0.02653 14 R14 0.00930 0.01084 -0.00072 0.02725 15 R15 -0.13583 0.04575 0.00001 0.03084 16 R16 -0.00212 -0.00110 -0.00003 0.03483 17 R17 0.00070 0.00168 0.00058 0.03561 18 R18 0.00984 -0.03576 -0.00053 0.03728 19 R19 0.01416 0.01187 0.00085 0.03903 20 R20 -0.00211 0.00154 -0.00047 0.04056 21 R21 0.05241 -0.09008 -0.00045 0.04264 22 R22 0.01302 -0.00976 -0.00089 0.04652 23 R23 0.01502 -0.01813 0.00003 0.04899 24 R24 0.00598 -0.00126 -0.00104 0.05193 25 R25 -0.00397 0.00508 0.00100 0.05903 26 R26 -0.00195 -0.00122 -0.00054 0.06494 27 A1 -0.03066 -0.00204 -0.00034 0.06601 28 A2 -0.01203 0.03943 -0.00043 0.07296 29 A3 0.02065 -0.00805 0.00043 0.08164 30 A4 -0.01044 -0.00349 -0.00007 0.08825 31 A5 0.03297 0.00133 0.00044 0.10139 32 A6 0.08822 -0.08164 -0.00021 0.10338 33 A7 -0.02326 0.00564 -0.00063 0.11748 34 A8 -0.02151 0.04750 0.00105 0.11918 35 A9 0.01505 -0.00598 0.00098 0.13161 36 A10 -0.01223 0.01991 0.00044 0.14104 37 A11 0.03309 -0.04893 -0.00170 0.15551 38 A12 0.05293 -0.07590 -0.00157 0.16472 39 A13 -0.02175 0.02460 -0.00051 0.18642 40 A14 0.00840 -0.00240 0.00185 0.19652 41 A15 0.02207 -0.02850 0.00017 0.20271 42 A16 -0.01791 -0.00411 -0.00050 0.22479 43 A17 0.00495 0.01196 -0.00044 0.23070 44 A18 0.01726 -0.01281 -0.00175 0.24908 45 A19 -0.00869 0.00797 -0.00209 0.25719 46 A20 0.00198 -0.01118 -0.00150 0.28481 47 A21 -0.00522 -0.00386 0.00057 0.28983 48 A22 0.01420 -0.00239 -0.00271 0.29166 49 A23 -0.00439 0.01849 0.00098 0.30776 50 A24 0.00426 -0.01075 0.00007 0.31921 51 A25 -0.03472 0.09199 0.00115 0.32137 52 A26 -0.03683 0.02233 0.00025 0.33235 53 A27 0.01649 -0.01542 0.00013 0.33823 54 A28 0.00279 0.00252 -0.00005 0.34101 55 A29 0.00485 -0.01740 -0.00004 0.34208 56 A30 0.01478 0.00672 0.00032 0.34805 57 A31 0.00036 -0.00181 0.00005 0.34891 58 A32 0.00516 -0.01907 0.00026 0.36346 59 A33 -0.00181 0.00851 -0.00024 0.36443 60 A34 -0.00327 0.01125 0.00355 0.47808 61 A35 0.03568 -0.10531 0.00116 0.52211 62 A36 0.00834 -0.02670 0.00033 0.92969 63 A37 0.06624 -0.00627 0.00061 0.94392 64 A38 -0.01504 0.02651 0.000001000.00000 65 A39 0.00280 0.06259 0.000001000.00000 66 A40 -0.06133 0.00021 0.000001000.00000 67 A41 0.04010 -0.01490 0.000001000.00000 68 A42 0.06929 -0.10967 0.000001000.00000 69 A43 0.06094 0.02430 0.000001000.00000 70 A44 0.00344 0.01624 0.000001000.00000 71 A45 -0.07956 0.00174 0.000001000.00000 72 A46 0.01111 0.01738 0.000001000.00000 73 A47 -0.00400 -0.01772 0.000001000.00000 74 A48 -0.00441 -0.00081 0.000001000.00000 75 A49 0.00851 0.01766 0.000001000.00000 76 A50 0.01302 -0.00323 0.000001000.00000 77 A51 0.02166 0.01504 0.000001000.00000 78 D1 -0.03962 -0.00611 0.000001000.00000 79 D2 -0.00607 -0.04414 0.000001000.00000 80 D3 0.11597 -0.10325 0.000001000.00000 81 D4 0.14952 -0.14128 0.000001000.00000 82 D5 0.00390 -0.01025 0.000001000.00000 83 D6 0.03745 -0.04828 0.000001000.00000 84 D7 -0.09967 0.09694 0.000001000.00000 85 D8 -0.10435 0.07851 0.000001000.00000 86 D9 -0.09333 0.06904 0.000001000.00000 87 D10 0.05576 0.00274 0.000001000.00000 88 D11 0.05108 -0.01569 0.000001000.00000 89 D12 0.06210 -0.02517 0.000001000.00000 90 D13 -0.02681 0.04509 0.000001000.00000 91 D14 -0.03148 0.02665 0.000001000.00000 92 D15 -0.02046 0.01718 0.000001000.00000 93 D16 0.07018 -0.01249 0.000001000.00000 94 D17 0.05474 -0.00859 0.000001000.00000 95 D18 0.03019 -0.00581 0.000001000.00000 96 D19 0.05282 -0.01682 0.000001000.00000 97 D20 0.03738 -0.01292 0.000001000.00000 98 D21 0.01283 -0.01013 0.000001000.00000 99 D22 0.06858 -0.04056 0.000001000.00000 100 D23 0.05314 -0.03666 0.000001000.00000 101 D24 0.02860 -0.03387 0.000001000.00000 102 D25 0.00822 -0.02144 0.000001000.00000 103 D26 -0.03612 0.01231 0.000001000.00000 104 D27 -0.09757 0.11556 0.000001000.00000 105 D28 -0.14191 0.14931 0.000001000.00000 106 D29 -0.03275 0.03800 0.000001000.00000 107 D30 -0.07709 0.07175 0.000001000.00000 108 D31 0.08334 -0.08073 0.000001000.00000 109 D32 0.09699 -0.08599 0.000001000.00000 110 D33 0.10051 -0.10910 0.000001000.00000 111 D34 -0.02208 0.04616 0.000001000.00000 112 D35 -0.00842 0.04090 0.000001000.00000 113 D36 -0.00491 0.01779 0.000001000.00000 114 D37 0.04029 -0.04414 0.000001000.00000 115 D38 0.05394 -0.04940 0.000001000.00000 116 D39 0.05746 -0.07251 0.000001000.00000 117 D40 0.06238 -0.03129 0.000001000.00000 118 D41 0.06169 -0.00908 0.000001000.00000 119 D42 0.09073 0.00746 0.000001000.00000 120 D43 0.07380 -0.02248 0.000001000.00000 121 D44 0.07311 -0.00027 0.000001000.00000 122 D45 0.10215 0.01626 0.000001000.00000 123 D46 0.06086 -0.00597 0.000001000.00000 124 D47 0.06017 0.01624 0.000001000.00000 125 D48 0.08921 0.03278 0.000001000.00000 126 D49 -0.00835 -0.01504 0.000001000.00000 127 D50 -0.04055 0.02046 0.000001000.00000 128 D51 0.03406 -0.04514 0.000001000.00000 129 D52 0.00186 -0.00964 0.000001000.00000 130 D53 -0.00363 -0.04953 0.000001000.00000 131 D54 -0.00984 -0.03881 0.000001000.00000 132 D55 -0.02060 -0.03409 0.000001000.00000 133 D56 -0.00716 0.00150 0.000001000.00000 134 D57 -0.00803 0.01833 0.000001000.00000 135 D58 -0.02017 0.02723 0.000001000.00000 136 D59 0.01199 -0.02102 0.000001000.00000 137 D60 0.01112 -0.00419 0.000001000.00000 138 D61 -0.00102 0.00471 0.000001000.00000 139 D62 -0.00509 -0.02244 0.000001000.00000 140 D63 -0.00596 -0.00561 0.000001000.00000 141 D64 -0.01810 0.00328 0.000001000.00000 142 D65 0.14981 -0.02873 0.000001000.00000 143 D66 -0.03575 0.05468 0.000001000.00000 144 D67 -0.01774 -0.00607 0.000001000.00000 145 D68 -0.12928 0.09694 0.000001000.00000 146 D69 -0.02923 0.10455 0.000001000.00000 147 D70 -0.01122 0.04380 0.000001000.00000 148 D71 -0.12276 0.14682 0.000001000.00000 149 D72 0.02286 0.02145 0.000001000.00000 150 D73 0.01685 -0.02440 0.000001000.00000 151 D74 -0.04702 -0.00842 0.000001000.00000 152 D75 0.04123 -0.12779 0.000001000.00000 153 D76 -0.12369 -0.02934 0.000001000.00000 154 D77 -0.08400 0.10904 0.000001000.00000 155 D78 0.00424 -0.01033 0.000001000.00000 156 D79 -0.16067 0.08812 0.000001000.00000 157 D80 0.01314 -0.04382 0.000001000.00000 158 D81 0.10138 -0.16319 0.000001000.00000 159 D82 -0.06353 -0.06474 0.000001000.00000 160 D83 0.05941 -0.14092 0.000001000.00000 161 D84 -0.05289 0.00763 0.000001000.00000 162 D85 0.07452 -0.02894 0.000001000.00000 163 D86 0.07975 -0.07198 0.000001000.00000 164 D87 0.00998 0.02273 0.000001000.00000 165 D88 0.01520 -0.02031 0.000001000.00000 166 D89 0.18112 -0.06003 0.000001000.00000 167 D90 0.18634 -0.10307 0.000001000.00000 168 D91 -0.02089 -0.02762 0.000001000.00000 169 D92 -0.02525 0.01013 0.000001000.00000 RFO step: Lambda0=2.751902391D-04 Lambda=-7.75884729D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.02714329 RMS(Int)= 0.00434657 Iteration 2 RMS(Cart)= 0.00447904 RMS(Int)= 0.00019479 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00019460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60004 0.00280 0.00000 0.01894 0.01891 2.61896 R2 2.05402 0.00007 0.00000 0.00000 0.00000 2.05402 R3 2.85299 -0.00014 0.00000 -0.00046 -0.00048 2.85250 R4 4.90091 -0.00013 0.00000 -0.08941 -0.08951 4.81140 R5 2.64075 -0.00088 0.00000 -0.00257 -0.00253 2.63822 R6 2.05625 0.00000 0.00000 -0.00037 -0.00037 2.05588 R7 2.88052 -0.00016 0.00000 -0.00223 -0.00220 2.87832 R8 4.09647 0.00341 0.00000 -0.00272 -0.00234 4.09413 R9 2.66302 0.00125 0.00000 -0.00149 -0.00149 2.66153 R10 2.05149 -0.00002 0.00000 0.00062 0.00062 2.05211 R11 2.05319 0.00004 0.00000 -0.00010 -0.00010 2.05309 R12 2.06676 0.00049 0.00000 0.00162 0.00163 2.06838 R13 2.07382 -0.00005 0.00000 -0.00023 -0.00023 2.07359 R14 2.93934 -0.00087 0.00000 -0.00372 -0.00376 2.93558 R15 5.42210 -0.00485 0.00000 -0.26071 -0.26086 5.16123 R16 2.07739 0.00003 0.00000 0.00001 0.00001 2.07740 R17 2.06776 -0.00004 0.00000 0.00013 0.00013 2.06789 R18 2.83839 -0.00018 0.00000 -0.00161 -0.00164 2.83676 R19 2.60905 -0.00023 0.00000 0.00137 0.00127 2.61032 R20 2.27314 0.00014 0.00000 -0.00072 -0.00072 2.27242 R21 2.64062 -0.00368 0.00000 -0.02063 -0.02047 2.62015 R22 2.05461 -0.00012 0.00000 -0.00272 -0.00291 2.05169 R23 2.77457 -0.00031 0.00000 0.00115 0.00122 2.77579 R24 2.04508 -0.00003 0.00000 -0.00054 -0.00054 2.04454 R25 2.67407 -0.00015 0.00000 -0.00061 -0.00065 2.67343 R26 2.27234 0.00010 0.00000 0.00008 0.00008 2.27242 A1 2.09426 0.00012 0.00000 -0.00034 -0.00033 2.09393 A2 2.08263 0.00020 0.00000 -0.00418 -0.00426 2.07837 A3 1.67560 -0.00041 0.00000 0.00059 0.00062 1.67622 A4 2.04166 0.00021 0.00000 0.00687 0.00693 2.04859 A5 1.77629 -0.00039 0.00000 -0.00845 -0.00849 1.76780 A6 1.59534 -0.00058 0.00000 0.00154 0.00155 1.59689 A7 2.06677 -0.00023 0.00000 0.00015 0.00005 2.06681 A8 2.06634 0.00066 0.00000 0.01437 0.01413 2.08046 A9 1.72015 -0.00027 0.00000 -0.00037 -0.00039 1.71975 A10 2.00130 0.00030 0.00000 0.00035 0.00026 2.00156 A11 1.72552 0.00012 0.00000 0.01040 0.01049 1.73601 A12 1.78082 -0.00114 0.00000 -0.03656 -0.03640 1.74442 A13 2.06415 0.00037 0.00000 -0.00074 -0.00080 2.06335 A14 2.09811 -0.00024 0.00000 -0.00363 -0.00368 2.09442 A15 2.09662 -0.00034 0.00000 0.00029 0.00024 2.09686 A16 2.07731 -0.00096 0.00000 -0.00139 -0.00152 2.07580 A17 2.10469 0.00056 0.00000 -0.00118 -0.00117 2.10352 A18 2.09091 0.00025 0.00000 0.00058 0.00060 2.09151 A19 1.95369 0.00046 0.00000 -0.01076 -0.01087 1.94282 A20 1.85509 -0.00043 0.00000 0.00590 0.00624 1.86133 A21 1.97779 0.00027 0.00000 0.00038 -0.00014 1.97764 A22 1.83479 -0.00007 0.00000 0.00380 0.00356 1.83835 A23 1.92248 -0.00038 0.00000 0.00101 0.00157 1.92405 A24 1.91292 0.00012 0.00000 0.00030 0.00026 1.91319 A25 1.68518 0.00014 0.00000 0.04290 0.04279 1.72797 A26 1.96403 0.00042 0.00000 -0.00069 -0.00098 1.96305 A27 1.85769 -0.00026 0.00000 0.00101 0.00106 1.85875 A28 1.93630 0.00009 0.00000 0.00132 0.00144 1.93774 A29 1.91018 -0.00003 0.00000 -0.00095 -0.00091 1.90928 A30 1.94104 -0.00024 0.00000 -0.00070 -0.00058 1.94046 A31 1.84892 0.00000 0.00000 0.00010 0.00006 1.84898 A32 1.89311 -0.00032 0.00000 -0.00631 -0.00634 1.88677 A33 2.25309 0.00017 0.00000 0.00437 0.00437 2.25746 A34 2.13688 0.00015 0.00000 0.00204 0.00204 2.13892 A35 1.73943 0.00201 0.00000 0.02274 0.02261 1.76204 A36 1.88454 -0.00010 0.00000 -0.00504 -0.00524 1.87930 A37 1.70622 -0.00189 0.00000 -0.02950 -0.02944 1.67677 A38 1.84989 0.00058 0.00000 0.00856 0.00872 1.85861 A39 1.99223 -0.00012 0.00000 0.00987 0.01012 2.00235 A40 2.22081 -0.00013 0.00000 -0.00498 -0.00574 2.21507 A41 1.77989 0.00104 0.00000 0.01926 0.01943 1.79931 A42 1.47390 0.00195 0.00000 0.03272 0.03255 1.50645 A43 1.77929 -0.00302 0.00000 -0.05874 -0.05908 1.72021 A44 1.89412 0.00040 0.00000 -0.00134 -0.00167 1.89246 A45 2.24352 -0.00064 0.00000 -0.00902 -0.00953 2.23399 A46 2.06983 0.00060 0.00000 0.01937 0.01993 2.08976 A47 1.87689 -0.00014 0.00000 -0.00108 -0.00095 1.87594 A48 2.29634 0.00020 0.00000 0.00139 0.00132 2.29766 A49 2.10972 -0.00008 0.00000 -0.00026 -0.00033 2.10939 A50 1.90500 -0.00057 0.00000 -0.00114 -0.00121 1.90379 A51 1.39857 0.00236 0.00000 0.03851 0.03843 1.43700 D1 -2.95523 0.00046 0.00000 0.00219 0.00216 -2.95308 D2 0.03254 -0.00060 0.00000 -0.01255 -0.01255 0.01999 D3 0.57606 -0.00110 0.00000 -0.00611 -0.00616 0.56989 D4 -2.71935 -0.00216 0.00000 -0.02085 -0.02087 -2.74022 D5 -1.08225 -0.00023 0.00000 -0.00759 -0.00764 -1.08989 D6 1.90552 -0.00129 0.00000 -0.02233 -0.02235 1.88317 D7 -0.65893 0.00096 0.00000 -0.02648 -0.02641 -0.68534 D8 1.43335 0.00099 0.00000 -0.02739 -0.02740 1.40594 D9 -2.84625 0.00089 0.00000 -0.02605 -0.02602 -2.87227 D10 2.86082 -0.00054 0.00000 -0.03304 -0.03300 2.82782 D11 -1.33008 -0.00050 0.00000 -0.03396 -0.03400 -1.36408 D12 0.67351 -0.00060 0.00000 -0.03261 -0.03261 0.64090 D13 1.04609 0.00018 0.00000 -0.02533 -0.02526 1.02083 D14 3.13837 0.00022 0.00000 -0.02625 -0.02625 3.11212 D15 -1.14123 0.00012 0.00000 -0.02491 -0.02486 -1.16609 D16 0.70714 0.00031 0.00000 0.00283 0.00295 0.71009 D17 -1.17434 -0.00044 0.00000 -0.00141 -0.00185 -1.17618 D18 3.04773 -0.00141 0.00000 -0.02720 -0.02696 3.02077 D19 2.84288 0.00020 0.00000 0.00049 0.00064 2.84352 D20 0.96140 -0.00055 0.00000 -0.00376 -0.00416 0.95725 D21 -1.09972 -0.00152 0.00000 -0.02955 -0.02927 -1.12899 D22 -1.38174 0.00022 0.00000 0.00679 0.00698 -1.37475 D23 3.01998 -0.00052 0.00000 0.00254 0.00218 3.02216 D24 0.95885 -0.00150 0.00000 -0.02325 -0.02292 0.93593 D25 3.06354 -0.00072 0.00000 -0.00878 -0.00869 3.05484 D26 0.15670 0.00033 0.00000 0.01055 0.01057 0.16727 D27 -0.66642 0.00067 0.00000 0.01788 0.01799 -0.64842 D28 2.70993 0.00171 0.00000 0.03721 0.03725 2.74719 D29 1.23116 -0.00063 0.00000 -0.02084 -0.02082 1.21034 D30 -1.67568 0.00042 0.00000 -0.00151 -0.00156 -1.67724 D31 2.70467 -0.00029 0.00000 -0.05452 -0.05431 2.65036 D32 -1.58443 -0.00039 0.00000 -0.05201 -0.05201 -1.63643 D33 0.51757 -0.00037 0.00000 -0.04745 -0.04755 0.47002 D34 -1.00396 0.00086 0.00000 -0.02913 -0.02887 -1.03283 D35 0.99013 0.00077 0.00000 -0.02662 -0.02657 0.96356 D36 3.09213 0.00079 0.00000 -0.02205 -0.02212 3.07001 D37 0.84156 0.00049 0.00000 -0.03663 -0.03606 0.80551 D38 2.83565 0.00040 0.00000 -0.03412 -0.03376 2.80190 D39 -1.34553 0.00042 0.00000 -0.02955 -0.02930 -1.37483 D40 0.61384 0.00133 0.00000 0.02783 0.02789 0.64174 D41 -1.31348 -0.00010 0.00000 0.01067 0.01063 -1.30286 D42 2.64245 0.00119 0.00000 0.03590 0.03578 2.67823 D43 -1.49275 0.00161 0.00000 0.02499 0.02511 -1.46764 D44 2.86310 0.00019 0.00000 0.00783 0.00785 2.87095 D45 0.53586 0.00147 0.00000 0.03305 0.03300 0.56886 D46 2.73588 0.00159 0.00000 0.03179 0.03196 2.76783 D47 0.80855 0.00017 0.00000 0.01464 0.01470 0.82324 D48 -1.51870 0.00145 0.00000 0.03986 0.03985 -1.47885 D49 0.10940 0.00006 0.00000 0.00789 0.00789 0.11729 D50 -2.87961 0.00109 0.00000 0.02268 0.02265 -2.85696 D51 3.01644 -0.00097 0.00000 -0.01196 -0.01195 3.00450 D52 0.02743 0.00006 0.00000 0.00282 0.00281 0.03025 D53 -0.35092 -0.00089 0.00000 0.01473 0.01541 -0.33550 D54 -2.35747 -0.00057 0.00000 0.01081 0.01132 -2.34615 D55 1.86633 -0.00047 0.00000 0.00781 0.00822 1.87455 D56 0.11295 -0.00006 0.00000 0.05232 0.05220 0.16515 D57 -1.94866 0.00003 0.00000 0.05212 0.05208 -1.89658 D58 2.29768 0.00018 0.00000 0.05299 0.05291 2.35059 D59 -2.09080 -0.00058 0.00000 0.06556 0.06552 -2.02528 D60 2.13077 -0.00049 0.00000 0.06536 0.06541 2.19617 D61 0.09392 -0.00033 0.00000 0.06623 0.06623 0.16016 D62 2.18182 -0.00035 0.00000 0.06022 0.06018 2.24200 D63 0.12021 -0.00026 0.00000 0.06002 0.06006 0.18027 D64 -1.91664 -0.00010 0.00000 0.06089 0.06089 -1.85575 D65 -0.67936 -0.00007 0.00000 -0.02114 -0.02194 -0.70130 D66 -1.89257 -0.00039 0.00000 -0.00608 -0.00617 -1.89874 D67 0.06203 0.00043 0.00000 -0.00039 -0.00034 0.06169 D68 2.59144 0.00078 0.00000 0.01315 0.01291 2.60435 D69 1.23324 0.00025 0.00000 0.00068 0.00066 1.23390 D70 -3.09534 0.00107 0.00000 0.00638 0.00649 -3.08886 D71 -0.56594 0.00142 0.00000 0.01992 0.01974 -0.54620 D72 -0.10044 -0.00038 0.00000 -0.00840 -0.00846 -0.10890 D73 3.05567 -0.00097 0.00000 -0.01465 -0.01476 3.04091 D74 0.31280 -0.00031 0.00000 -0.00518 -0.00525 0.30756 D75 1.85039 0.00221 0.00000 0.03601 0.03588 1.88627 D76 -1.71314 0.00335 0.00000 0.06502 0.06481 -1.64833 D77 -1.53818 -0.00277 0.00000 -0.03231 -0.03227 -1.57045 D78 -0.00058 -0.00025 0.00000 0.00887 0.00886 0.00827 D79 2.71907 0.00089 0.00000 0.03788 0.03779 2.75685 D80 2.32252 -0.00324 0.00000 -0.05639 -0.05626 2.26626 D81 -2.42308 -0.00072 0.00000 -0.01520 -0.01513 -2.43821 D82 0.29657 0.00042 0.00000 0.01381 0.01380 0.31037 D83 2.60067 0.00118 0.00000 0.03069 0.03066 2.63132 D84 -1.30786 0.00192 0.00000 0.05529 0.05512 -1.25275 D85 1.70005 0.00171 0.00000 0.01650 0.01663 1.71668 D86 -1.46556 0.00100 0.00000 0.01904 0.01918 -1.44638 D87 -0.05924 -0.00001 0.00000 -0.01443 -0.01444 -0.07368 D88 3.05834 -0.00072 0.00000 -0.01189 -0.01190 3.04644 D89 -2.82742 -0.00068 0.00000 -0.03279 -0.03289 -2.86031 D90 0.29016 -0.00139 0.00000 -0.03026 -0.03035 0.25981 D91 0.09959 0.00024 0.00000 0.01414 0.01420 0.11379 D92 -3.02107 0.00086 0.00000 0.01190 0.01195 -3.00912 Item Value Threshold Converged? Maximum Force 0.004850 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.171847 0.001800 NO RMS Displacement 0.029196 0.001200 NO Predicted change in Energy=-3.024562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396103 1.400642 0.249459 2 6 0 -1.347215 -1.341500 0.207631 3 6 0 -1.115790 -0.684919 1.417755 4 6 0 -1.071312 0.722794 1.413816 5 1 0 -1.201137 2.466960 0.169497 6 1 0 -1.300772 -2.428308 0.191083 7 1 0 -0.744709 -1.239801 2.274289 8 1 0 -0.638799 1.252268 2.258187 9 6 0 -2.317399 -0.731022 -0.795376 10 1 0 -2.059395 -1.013299 -1.820937 11 1 0 -3.295873 -1.189973 -0.605606 12 6 0 -2.433833 0.813458 -0.676208 13 1 0 -3.413899 1.073980 -0.251845 14 1 0 -2.396368 1.289891 -1.660615 15 6 0 1.483232 -0.969529 0.391649 16 6 0 0.533578 -0.889587 -0.768183 17 6 0 0.497454 0.441023 -1.156282 18 6 0 1.402715 1.203277 -0.286168 19 8 0 1.903243 0.311742 0.691615 20 1 0 0.537154 -1.758755 -1.418797 21 1 0 0.207283 0.847244 -2.116149 22 8 0 1.853966 -1.932980 1.008380 23 8 0 1.751152 2.354001 -0.307748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.742897 0.000000 3 C 2.406877 1.396087 0.000000 4 C 1.385891 2.406723 1.408421 0.000000 5 H 1.086940 3.811452 3.391132 2.146462 0.000000 6 H 3.830582 1.087926 2.139708 3.387798 4.896330 7 H 3.390604 2.155095 1.085931 2.167686 4.287022 8 H 2.151862 3.381460 2.164841 1.086449 2.480792 9 C 2.546460 1.523143 2.518718 2.923499 3.521947 10 H 3.248632 2.174857 3.389300 3.801836 4.100077 11 H 3.324387 2.116975 3.016925 3.561659 4.285074 12 C 1.509480 2.570166 2.892586 2.496575 2.229087 13 H 2.104642 3.211985 3.341048 2.895768 2.648441 14 H 2.158977 3.393418 3.875064 3.395512 2.482615 15 C 3.732090 2.860709 2.808703 3.230244 4.366308 16 C 3.162975 2.166522 2.746020 3.152231 3.892927 17 C 2.546082 2.905245 3.239748 3.024207 2.957587 18 C 2.856437 3.779133 3.579316 3.040004 2.929944 19 O 3.502412 3.678713 3.261161 3.088449 3.815069 20 H 4.062309 2.523929 3.454183 4.094991 4.837458 21 H 2.910876 3.550637 4.072656 3.756455 3.135491 22 O 4.717197 3.352403 3.247259 3.971746 5.421887 23 O 3.335354 4.849972 4.520150 3.686587 2.992747 6 7 8 9 10 6 H 0.000000 7 H 2.462012 0.000000 8 H 4.272911 2.494371 0.000000 9 C 2.210750 3.486410 4.009412 0.000000 10 H 2.574100 4.307039 4.877514 1.094542 0.000000 11 H 2.479640 3.847690 4.607157 1.097296 1.742733 12 C 3.541902 3.971706 3.467763 1.553440 2.188069 13 H 4.114306 4.342755 3.746095 2.180773 2.941677 14 H 4.295826 4.960927 4.295053 2.199764 2.333224 15 C 3.149435 2.929352 3.594908 3.988823 4.177040 16 C 2.579282 3.318629 3.888563 2.855512 2.801269 17 C 3.644458 4.017083 3.688874 3.070397 3.015675 18 C 4.552474 4.139565 3.262503 4.223749 4.388044 19 O 4.245482 3.453084 3.130609 4.594814 4.875567 20 H 2.533375 3.943523 4.895850 3.097316 2.731207 21 H 4.280981 4.953584 4.473781 3.257205 2.947304 22 O 3.296315 2.972564 4.233403 4.700906 4.915816 23 O 5.695047 5.080517 3.675555 5.129158 5.305537 11 12 13 14 15 11 H 0.000000 12 C 2.182162 0.000000 13 H 2.294463 1.099312 0.000000 14 H 2.841105 1.094280 1.751177 0.000000 15 C 4.887019 4.434271 5.345270 4.936402 0.000000 16 C 3.844653 3.422623 4.439006 3.759141 1.501147 17 C 4.165660 2.993597 4.064151 3.057636 2.314628 18 C 5.282652 3.875976 4.818472 4.040995 2.277499 19 O 5.564956 4.575247 5.453726 4.997641 1.381320 20 H 3.959405 3.999310 4.999699 4.237720 2.189899 21 H 4.324823 3.008333 4.079216 2.680009 3.349292 22 O 5.447738 5.363392 6.195190 5.964543 1.202514 23 O 6.174215 4.474722 5.321592 4.490490 3.406874 16 17 18 19 20 16 C 0.000000 17 C 1.386523 0.000000 18 C 2.316855 1.468886 0.000000 19 O 2.334563 2.325442 1.414716 0.000000 20 H 1.085710 2.215742 3.287199 3.256839 0.000000 21 H 2.222625 1.081924 2.214644 3.323640 2.717783 22 O 2.447094 3.487373 3.422804 2.267498 2.766864 23 O 3.495047 2.439520 1.202515 2.278746 4.429784 21 22 23 21 H 0.000000 22 O 4.494874 0.000000 23 O 2.814989 4.485641 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 -1.277001 -1.257386 -0.663435 2 6 0 -1.312349 1.381372 0.084356 3 6 0 -0.921836 1.058026 -1.216415 4 6 0 -0.837603 -0.303323 -1.567532 5 1 0 -1.062125 -2.308791 -0.836102 6 1 0 -1.299486 2.427149 0.383970 7 1 0 -0.469034 1.813887 -1.851150 8 1 0 -0.294014 -0.598520 -2.460696 9 6 0 -2.375444 0.535495 0.773039 10 1 0 -2.247690 0.543528 1.860070 11 1 0 -3.337732 1.030164 0.590380 12 6 0 -2.432575 -0.925921 0.249423 13 1 0 -3.348219 -1.066039 -0.342563 14 1 0 -2.497070 -1.639882 1.076194 15 6 0 1.529683 1.062601 0.154294 16 6 0 0.453303 0.688929 1.131646 17 6 0 0.410266 -0.696656 1.158993 18 6 0 1.432868 -1.211276 0.238625 19 8 0 2.018691 -0.099201 -0.410624 20 1 0 0.355545 1.361221 1.978542 21 1 0 0.021386 -1.335675 1.940650 22 8 0 1.942261 2.151496 -0.145919 23 8 0 1.809368 -2.329572 0.006884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2123762 0.8594719 0.6593329 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2365839834 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001194 0.000648 0.002888 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677596454 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002221766 -0.002122901 0.004273622 2 6 -0.006076518 -0.002734826 0.001201906 3 6 -0.002072201 0.000309428 -0.001269714 4 6 -0.002471737 0.003393199 -0.003021055 5 1 0.000896835 -0.000226209 0.000273622 6 1 0.002070594 -0.000069141 0.000523668 7 1 0.001061282 0.000356381 -0.000310574 8 1 0.001883349 -0.000247401 -0.000782762 9 6 0.001648713 0.000048475 -0.001094378 10 1 0.002387963 -0.001872565 -0.000148848 11 1 -0.000096922 0.000355834 0.000404878 12 6 0.001759650 -0.000813025 -0.001010861 13 1 -0.000152439 0.000390042 -0.000380456 14 1 0.000256482 -0.000260734 -0.000125886 15 6 -0.000290763 -0.000977641 -0.001572240 16 6 0.008506590 -0.003119740 0.003021954 17 6 0.006157983 0.004883405 0.000589358 18 6 -0.000366640 0.001711203 -0.000174011 19 8 -0.000658508 0.000477620 0.000371802 20 1 -0.009721489 0.001257977 -0.000870161 21 1 -0.003765709 -0.000008613 0.001227546 22 8 0.000926271 -0.000135698 -0.000666598 23 8 0.000338979 -0.000595069 -0.000460812 ------------------------------------------------------------------- Cartesian Forces: Max 0.009721489 RMS 0.002441658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004432595 RMS 0.000913019 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03123 0.00020 0.00107 0.00517 0.00979 Eigenvalues --- 0.01109 0.01234 0.01443 0.01625 0.01951 Eigenvalues --- 0.02074 0.02345 0.02649 0.02701 0.03088 Eigenvalues --- 0.03482 0.03543 0.03721 0.03902 0.04050 Eigenvalues --- 0.04241 0.04617 0.04879 0.05192 0.05857 Eigenvalues --- 0.06450 0.06598 0.07278 0.08151 0.08806 Eigenvalues --- 0.10075 0.10316 0.11689 0.11883 0.13079 Eigenvalues --- 0.14063 0.15538 0.16474 0.18546 0.19754 Eigenvalues --- 0.20251 0.22479 0.23033 0.24888 0.25771 Eigenvalues --- 0.28488 0.28778 0.29364 0.30752 0.31822 Eigenvalues --- 0.32046 0.33232 0.33821 0.34099 0.34206 Eigenvalues --- 0.34804 0.34890 0.36347 0.36443 0.47478 Eigenvalues --- 0.52174 0.92964 0.943761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D28 D71 1 0.54482 0.53174 -0.16266 0.15479 0.15002 D4 D83 D75 D27 D33 1 -0.14269 -0.14166 -0.12270 0.11879 -0.11616 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05412 -0.08438 0.00274 -0.03123 2 R2 0.00249 0.00179 -0.00106 0.00020 3 R3 0.01157 0.01259 -0.00393 0.00107 4 R4 -0.53671 0.54482 -0.00452 0.00517 5 R5 0.04507 -0.05897 0.00354 0.00979 6 R6 0.00210 0.00103 -0.00215 0.01109 7 R7 0.02051 -0.03363 -0.00087 0.01234 8 R8 -0.41507 0.53174 0.00021 0.01443 9 R9 -0.04589 0.07475 -0.00458 0.01625 10 R10 0.00005 0.00126 -0.00052 0.01951 11 R11 -0.00016 0.00050 -0.00020 0.02074 12 R12 -0.01000 0.00547 -0.00123 0.02345 13 R13 -0.00163 0.00051 0.00060 0.02649 14 R14 0.00864 0.01109 -0.00050 0.02701 15 R15 -0.08229 0.01549 -0.00026 0.03088 16 R16 -0.00213 -0.00112 -0.00024 0.03482 17 R17 0.00069 0.00172 0.00055 0.03543 18 R18 0.00996 -0.03539 -0.00070 0.03721 19 R19 0.01349 0.01237 0.00029 0.03902 20 R20 -0.00197 0.00145 -0.00035 0.04050 21 R21 0.05844 -0.09619 -0.00026 0.04241 22 R22 0.01575 -0.00994 -0.00036 0.04617 23 R23 0.01528 -0.01767 0.00002 0.04879 24 R24 0.00613 -0.00130 -0.00005 0.05192 25 R25 -0.00401 0.00506 0.00064 0.05857 26 R26 -0.00198 -0.00120 -0.00025 0.06450 27 A1 -0.02991 -0.00244 -0.00039 0.06598 28 A2 -0.01098 0.03828 0.00015 0.07278 29 A3 0.02056 -0.00785 0.00081 0.08151 30 A4 -0.01196 -0.00258 -0.00005 0.08806 31 A5 0.03519 0.00066 0.00013 0.10075 32 A6 0.08773 -0.08118 0.00064 0.10316 33 A7 -0.02276 0.00477 0.00041 0.11689 34 A8 -0.02316 0.04787 0.00031 0.11883 35 A9 0.01528 -0.00516 -0.00002 0.13079 36 A10 -0.01099 0.01808 0.00033 0.14063 37 A11 0.03115 -0.04756 0.00068 0.15538 38 A12 0.05962 -0.07980 0.00183 0.16474 39 A13 -0.02126 0.02385 0.00065 0.18546 40 A14 0.00944 -0.00296 -0.00249 0.19754 41 A15 0.02220 -0.02820 0.00111 0.20251 42 A16 -0.01800 -0.00388 0.00098 0.22479 43 A17 0.00565 0.01128 0.00035 0.23033 44 A18 0.01751 -0.01299 0.00009 0.24888 45 A19 -0.00633 0.00882 0.00162 0.25771 46 A20 0.00055 -0.01046 0.00138 0.28488 47 A21 -0.00456 -0.00484 -0.00063 0.28778 48 A22 0.01438 -0.00262 -0.00393 0.29364 49 A23 -0.00637 0.01797 -0.00170 0.30752 50 A24 0.00426 -0.01023 -0.00006 0.31822 51 A25 -0.04414 0.09990 0.00051 0.32046 52 A26 -0.03627 0.02242 -0.00021 0.33232 53 A27 0.01608 -0.01546 -0.00009 0.33821 54 A28 0.00240 0.00272 0.00004 0.34099 55 A29 0.00541 -0.01761 0.00013 0.34206 56 A30 0.01437 0.00658 0.00025 0.34804 57 A31 0.00043 -0.00171 0.00038 0.34890 58 A32 0.00657 -0.02038 -0.00023 0.36347 59 A33 -0.00274 0.00897 0.00024 0.36443 60 A34 -0.00379 0.01180 0.00340 0.47478 61 A35 0.02975 -0.10212 0.00174 0.52174 62 A36 0.00967 -0.02902 0.00059 0.92964 63 A37 0.07249 -0.00806 0.00020 0.94376 64 A38 -0.01639 0.02842 0.000001000.00000 65 A39 0.00119 0.06167 0.000001000.00000 66 A40 -0.05907 -0.00194 0.000001000.00000 67 A41 0.03705 -0.01238 0.000001000.00000 68 A42 0.06201 -0.10580 0.000001000.00000 69 A43 0.07172 0.01834 0.000001000.00000 70 A44 0.00241 0.01670 0.000001000.00000 71 A45 -0.07439 0.00056 0.000001000.00000 72 A46 0.00854 0.01689 0.000001000.00000 73 A47 -0.00275 -0.01825 0.000001000.00000 74 A48 -0.00527 -0.00048 0.000001000.00000 75 A49 0.00810 0.01798 0.000001000.00000 76 A50 0.01334 -0.00348 0.000001000.00000 77 A51 0.01715 0.01627 0.000001000.00000 78 D1 -0.04004 -0.00655 0.000001000.00000 79 D2 -0.00346 -0.04557 0.000001000.00000 80 D3 0.11761 -0.10367 0.000001000.00000 81 D4 0.15419 -0.14269 0.000001000.00000 82 D5 0.00634 -0.01143 0.000001000.00000 83 D6 0.04291 -0.05045 0.000001000.00000 84 D7 -0.09446 0.09303 0.000001000.00000 85 D8 -0.09840 0.07440 0.000001000.00000 86 D9 -0.08766 0.06507 0.000001000.00000 87 D10 0.06304 -0.00131 0.000001000.00000 88 D11 0.05910 -0.01994 0.000001000.00000 89 D12 0.06984 -0.02927 0.000001000.00000 90 D13 -0.02241 0.04207 0.000001000.00000 91 D14 -0.02635 0.02344 0.000001000.00000 92 D15 -0.01561 0.01411 0.000001000.00000 93 D16 0.07012 -0.01309 0.000001000.00000 94 D17 0.05348 -0.00647 0.000001000.00000 95 D18 0.03557 -0.00932 0.000001000.00000 96 D19 0.05377 -0.01786 0.000001000.00000 97 D20 0.03713 -0.01125 0.000001000.00000 98 D21 0.01922 -0.01409 0.000001000.00000 99 D22 0.06741 -0.03997 0.000001000.00000 100 D23 0.05077 -0.03336 0.000001000.00000 101 D24 0.03286 -0.03620 0.000001000.00000 102 D25 0.00957 -0.02166 0.000001000.00000 103 D26 -0.03892 0.01433 0.000001000.00000 104 D27 -0.10242 0.11879 0.000001000.00000 105 D28 -0.15091 0.15479 0.000001000.00000 106 D29 -0.02935 0.03601 0.000001000.00000 107 D30 -0.07784 0.07200 0.000001000.00000 108 D31 0.09432 -0.08885 0.000001000.00000 109 D32 0.10850 -0.09340 0.000001000.00000 110 D33 0.11143 -0.11616 0.000001000.00000 111 D34 -0.01712 0.04199 0.000001000.00000 112 D35 -0.00294 0.03743 0.000001000.00000 113 D36 -0.00001 0.01467 0.000001000.00000 114 D37 0.04637 -0.04866 0.000001000.00000 115 D38 0.06055 -0.05321 0.000001000.00000 116 D39 0.06348 -0.07597 0.000001000.00000 117 D40 0.05777 -0.03040 0.000001000.00000 118 D41 0.06016 -0.00932 0.000001000.00000 119 D42 0.08503 0.00955 0.000001000.00000 120 D43 0.06880 -0.02089 0.000001000.00000 121 D44 0.07119 0.00019 0.000001000.00000 122 D45 0.09605 0.01905 0.000001000.00000 123 D46 0.05494 -0.00424 0.000001000.00000 124 D47 0.05733 0.01685 0.000001000.00000 125 D48 0.08220 0.03571 0.000001000.00000 126 D49 -0.01059 -0.01326 0.000001000.00000 127 D50 -0.04577 0.02310 0.000001000.00000 128 D51 0.03604 -0.04550 0.000001000.00000 129 D52 0.00086 -0.00914 0.000001000.00000 130 D53 -0.00815 -0.04628 0.000001000.00000 131 D54 -0.01378 -0.03677 0.000001000.00000 132 D55 -0.02371 -0.03234 0.000001000.00000 133 D56 -0.01868 0.00886 0.000001000.00000 134 D57 -0.01980 0.02581 0.000001000.00000 135 D58 -0.03209 0.03478 0.000001000.00000 136 D59 -0.00177 -0.01341 0.000001000.00000 137 D60 -0.00289 0.00354 0.000001000.00000 138 D61 -0.01517 0.01251 0.000001000.00000 139 D62 -0.01799 -0.01458 0.000001000.00000 140 D63 -0.01911 0.00237 0.000001000.00000 141 D64 -0.03140 0.01134 0.000001000.00000 142 D65 0.15515 -0.03065 0.000001000.00000 143 D66 -0.03474 0.05567 0.000001000.00000 144 D67 -0.01770 -0.00748 0.000001000.00000 145 D68 -0.13295 0.09889 0.000001000.00000 146 D69 -0.02969 0.10680 0.000001000.00000 147 D70 -0.01265 0.04365 0.000001000.00000 148 D71 -0.12791 0.15002 0.000001000.00000 149 D72 0.02452 0.02130 0.000001000.00000 150 D73 0.01989 -0.02561 0.000001000.00000 151 D74 -0.04707 -0.00822 0.000001000.00000 152 D75 0.03289 -0.12270 0.000001000.00000 153 D76 -0.13928 -0.02243 0.000001000.00000 154 D77 -0.07756 0.10668 0.000001000.00000 155 D78 0.00239 -0.00780 0.000001000.00000 156 D79 -0.16977 0.09247 0.000001000.00000 157 D80 0.02579 -0.04817 0.000001000.00000 158 D81 0.10575 -0.16266 0.000001000.00000 159 D82 -0.06642 -0.06239 0.000001000.00000 160 D83 0.05244 -0.14166 0.000001000.00000 161 D84 -0.06625 0.01039 0.000001000.00000 162 D85 0.07239 -0.02736 0.000001000.00000 163 D86 0.07672 -0.06935 0.000001000.00000 164 D87 0.01303 0.02015 0.000001000.00000 165 D88 0.01736 -0.02184 0.000001000.00000 166 D89 0.19030 -0.06609 0.000001000.00000 167 D90 0.19464 -0.10808 0.000001000.00000 168 D91 -0.02378 -0.02617 0.000001000.00000 169 D92 -0.02737 0.01059 0.000001000.00000 RFO step: Lambda0=2.378389513D-04 Lambda=-6.34660266D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.03288573 RMS(Int)= 0.00167661 Iteration 2 RMS(Cart)= 0.00184476 RMS(Int)= 0.00029143 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00029143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61896 -0.00443 0.00000 -0.01431 -0.01444 2.60452 R2 2.05402 -0.00008 0.00000 0.00003 0.00003 2.05405 R3 2.85250 0.00056 0.00000 0.00488 0.00504 2.85755 R4 4.81140 0.00009 0.00000 -0.12817 -0.12778 4.68362 R5 2.63822 -0.00049 0.00000 -0.00150 -0.00142 2.63680 R6 2.05588 0.00015 0.00000 -0.00085 -0.00085 2.05503 R7 2.87832 -0.00058 0.00000 0.00344 0.00348 2.88181 R8 4.09413 0.00244 0.00000 0.00684 0.00657 4.10070 R9 2.66153 0.00129 0.00000 -0.00761 -0.00765 2.65388 R10 2.05211 -0.00007 0.00000 0.00060 0.00060 2.05271 R11 2.05309 0.00002 0.00000 -0.00007 -0.00007 2.05303 R12 2.06838 0.00007 0.00000 -0.00310 -0.00354 2.06484 R13 2.07359 0.00001 0.00000 0.00018 0.00018 2.07377 R14 2.93558 0.00014 0.00000 -0.00117 -0.00128 2.93429 R15 5.16123 -0.00332 0.00000 -0.22058 -0.22091 4.94033 R16 2.07740 0.00008 0.00000 0.00015 0.00015 2.07755 R17 2.06789 0.00001 0.00000 -0.00011 -0.00011 2.06778 R18 2.83676 -0.00111 0.00000 -0.00318 -0.00317 2.83358 R19 2.61032 0.00102 0.00000 0.00262 0.00256 2.61287 R20 2.27242 0.00005 0.00000 -0.00006 -0.00006 2.27236 R21 2.62015 0.00381 0.00000 0.02482 0.02505 2.64520 R22 2.05169 0.00045 0.00000 0.00769 0.00838 2.06007 R23 2.77579 -0.00043 0.00000 -0.00902 -0.00898 2.76681 R24 2.04454 -0.00008 0.00000 -0.00095 -0.00095 2.04359 R25 2.67343 0.00016 0.00000 -0.00155 -0.00161 2.67182 R26 2.27242 -0.00046 0.00000 -0.00040 -0.00040 2.27203 A1 2.09393 -0.00024 0.00000 -0.00485 -0.00483 2.08910 A2 2.07837 0.00010 0.00000 0.00520 0.00502 2.08340 A3 1.67622 0.00070 0.00000 0.00493 0.00472 1.68094 A4 2.04859 0.00037 0.00000 -0.00129 -0.00119 2.04740 A5 1.76780 -0.00094 0.00000 -0.02286 -0.02291 1.74489 A6 1.59689 -0.00038 0.00000 0.02151 0.02171 1.61860 A7 2.06681 0.00043 0.00000 0.00336 0.00309 2.06990 A8 2.08046 -0.00034 0.00000 0.00509 0.00467 2.08514 A9 1.71975 -0.00037 0.00000 -0.01904 -0.01891 1.70084 A10 2.00156 0.00044 0.00000 0.00928 0.00934 2.01090 A11 1.73601 -0.00036 0.00000 0.00043 0.00034 1.73635 A12 1.74442 -0.00025 0.00000 -0.01383 -0.01376 1.73066 A13 2.06335 0.00045 0.00000 0.00444 0.00465 2.06800 A14 2.09442 -0.00009 0.00000 -0.00373 -0.00385 2.09057 A15 2.09686 -0.00047 0.00000 -0.00274 -0.00287 2.09399 A16 2.07580 0.00028 0.00000 -0.00285 -0.00286 2.07293 A17 2.10352 -0.00024 0.00000 0.00054 0.00048 2.10401 A18 2.09151 -0.00012 0.00000 -0.00036 -0.00042 2.09108 A19 1.94282 0.00011 0.00000 -0.00447 -0.00437 1.93845 A20 1.86133 0.00007 0.00000 0.00733 0.00707 1.86840 A21 1.97764 -0.00041 0.00000 -0.00821 -0.00801 1.96964 A22 1.83835 -0.00022 0.00000 0.00081 0.00106 1.83940 A23 1.92405 0.00053 0.00000 0.00276 0.00224 1.92629 A24 1.91319 -0.00009 0.00000 0.00272 0.00294 1.91613 A25 1.72797 0.00014 0.00000 0.01337 0.01222 1.74019 A26 1.96305 0.00062 0.00000 0.00293 0.00291 1.96596 A27 1.85875 -0.00032 0.00000 -0.00368 -0.00367 1.85508 A28 1.93774 -0.00001 0.00000 0.00250 0.00250 1.94024 A29 1.90928 -0.00030 0.00000 0.00112 0.00117 1.91045 A30 1.94046 -0.00009 0.00000 -0.00207 -0.00211 1.93834 A31 1.84898 0.00004 0.00000 -0.00112 -0.00112 1.84786 A32 1.88677 0.00022 0.00000 0.00352 0.00352 1.89030 A33 2.25746 -0.00005 0.00000 0.00387 0.00384 2.26130 A34 2.13892 -0.00017 0.00000 -0.00748 -0.00751 2.13141 A35 1.76204 0.00209 0.00000 0.03084 0.03070 1.79274 A36 1.87930 -0.00039 0.00000 0.01248 0.01205 1.89135 A37 1.67677 -0.00189 0.00000 -0.05898 -0.05884 1.61793 A38 1.85861 -0.00084 0.00000 -0.01233 -0.01231 1.84629 A39 2.00235 0.00062 0.00000 0.03880 0.03898 2.04133 A40 2.21507 0.00066 0.00000 -0.00802 -0.00852 2.20655 A41 1.79931 -0.00041 0.00000 -0.00005 -0.00052 1.79879 A42 1.50645 0.00165 0.00000 0.04740 0.04754 1.55399 A43 1.72021 -0.00169 0.00000 -0.06154 -0.06220 1.65801 A44 1.89246 0.00042 0.00000 0.00762 0.00741 1.89987 A45 2.23399 -0.00009 0.00000 -0.00952 -0.01068 2.22331 A46 2.08976 0.00003 0.00000 0.01404 0.01481 2.10458 A47 1.87594 -0.00061 0.00000 -0.00449 -0.00441 1.87153 A48 2.29766 0.00022 0.00000 0.00252 0.00248 2.30014 A49 2.10939 0.00039 0.00000 0.00201 0.00197 2.11136 A50 1.90379 0.00081 0.00000 0.00456 0.00452 1.90831 A51 1.43700 0.00200 0.00000 0.08957 0.09039 1.52738 D1 -2.95308 0.00004 0.00000 -0.00480 -0.00480 -2.95787 D2 0.01999 -0.00051 0.00000 -0.02283 -0.02282 -0.00283 D3 0.56989 -0.00073 0.00000 -0.00177 -0.00164 0.56825 D4 -2.74022 -0.00127 0.00000 -0.01980 -0.01967 -2.75989 D5 -1.08989 -0.00070 0.00000 -0.03022 -0.03034 -1.12023 D6 1.88317 -0.00125 0.00000 -0.04826 -0.04836 1.83481 D7 -0.68534 0.00056 0.00000 0.00262 0.00247 -0.68287 D8 1.40594 0.00035 0.00000 0.00330 0.00321 1.40916 D9 -2.87227 0.00021 0.00000 0.00118 0.00109 -2.87118 D10 2.82782 -0.00006 0.00000 0.00639 0.00638 2.83421 D11 -1.36408 -0.00027 0.00000 0.00708 0.00712 -1.35695 D12 0.64090 -0.00040 0.00000 0.00495 0.00500 0.64590 D13 1.02083 0.00116 0.00000 0.02097 0.02091 1.04174 D14 3.11212 0.00095 0.00000 0.02165 0.02164 3.13376 D15 -1.16609 0.00081 0.00000 0.01952 0.01952 -1.14657 D16 0.71009 0.00050 0.00000 0.04216 0.04193 0.75201 D17 -1.17618 -0.00030 0.00000 0.02373 0.02333 -1.15286 D18 3.02077 -0.00053 0.00000 0.00376 0.00435 3.02512 D19 2.84352 0.00022 0.00000 0.03282 0.03263 2.87615 D20 0.95725 -0.00058 0.00000 0.01439 0.01403 0.97128 D21 -1.12899 -0.00081 0.00000 -0.00558 -0.00495 -1.13393 D22 -1.37475 0.00039 0.00000 0.03354 0.03319 -1.34156 D23 3.02216 -0.00041 0.00000 0.01511 0.01459 3.03675 D24 0.93593 -0.00065 0.00000 -0.00486 -0.00439 0.93154 D25 3.05484 -0.00059 0.00000 -0.02968 -0.02981 3.02504 D26 0.16727 -0.00005 0.00000 -0.02045 -0.02052 0.14674 D27 -0.64842 0.00057 0.00000 0.00704 0.00697 -0.64145 D28 2.74719 0.00110 0.00000 0.01627 0.01626 2.76344 D29 1.21034 -0.00008 0.00000 -0.01973 -0.01973 1.19061 D30 -1.67724 0.00046 0.00000 -0.01050 -0.01045 -1.68769 D31 2.65036 -0.00028 0.00000 -0.01324 -0.01357 2.63679 D32 -1.63643 -0.00044 0.00000 -0.01040 -0.01056 -1.64699 D33 0.47002 -0.00076 0.00000 -0.00699 -0.00697 0.46305 D34 -1.03283 0.00084 0.00000 0.02040 0.02014 -1.01269 D35 0.96356 0.00068 0.00000 0.02324 0.02316 0.98671 D36 3.07001 0.00036 0.00000 0.02665 0.02675 3.09676 D37 0.80551 0.00043 0.00000 0.01649 0.01607 0.82158 D38 2.80190 0.00027 0.00000 0.01933 0.01909 2.82099 D39 -1.37483 -0.00004 0.00000 0.02274 0.02268 -1.35215 D40 0.64174 0.00107 0.00000 0.04500 0.04508 0.68682 D41 -1.30286 0.00124 0.00000 0.04152 0.04121 -1.26164 D42 2.67823 0.00165 0.00000 0.07614 0.07539 2.75363 D43 -1.46764 0.00082 0.00000 0.04676 0.04702 -1.42062 D44 2.87095 0.00100 0.00000 0.04328 0.04315 2.91410 D45 0.56886 0.00140 0.00000 0.07790 0.07733 0.64618 D46 2.76783 0.00053 0.00000 0.04072 0.04091 2.80874 D47 0.82324 0.00071 0.00000 0.03724 0.03703 0.86028 D48 -1.47885 0.00112 0.00000 0.07186 0.07121 -1.40764 D49 0.11729 -0.00002 0.00000 -0.00486 -0.00479 0.11249 D50 -2.85696 0.00053 0.00000 0.01295 0.01300 -2.84396 D51 3.00450 -0.00050 0.00000 -0.01425 -0.01424 2.99026 D52 0.03025 0.00006 0.00000 0.00356 0.00355 0.03380 D53 -0.33550 -0.00042 0.00000 -0.01818 -0.01905 -0.35455 D54 -2.34615 -0.00044 0.00000 -0.02511 -0.02584 -2.37199 D55 1.87455 -0.00047 0.00000 -0.03019 -0.03107 1.84349 D56 0.16515 -0.00025 0.00000 -0.00126 -0.00122 0.16393 D57 -1.89658 -0.00004 0.00000 0.00078 0.00078 -1.89580 D58 2.35059 0.00015 0.00000 0.00269 0.00268 2.35327 D59 -2.02528 -0.00050 0.00000 0.00874 0.00884 -2.01644 D60 2.19617 -0.00029 0.00000 0.01078 0.01084 2.20701 D61 0.16016 -0.00010 0.00000 0.01268 0.01274 0.17290 D62 2.24200 -0.00048 0.00000 0.00460 0.00456 2.24656 D63 0.18027 -0.00027 0.00000 0.00664 0.00656 0.18683 D64 -1.85575 -0.00009 0.00000 0.00855 0.00847 -1.84728 D65 -0.70130 -0.00025 0.00000 0.02330 0.02339 -0.67792 D66 -1.89874 0.00013 0.00000 -0.00488 -0.00448 -1.90321 D67 0.06169 0.00027 0.00000 0.01702 0.01682 0.07851 D68 2.60435 0.00103 0.00000 0.03509 0.03504 2.63939 D69 1.23390 0.00024 0.00000 -0.01630 -0.01596 1.21794 D70 -3.08886 0.00037 0.00000 0.00560 0.00534 -3.08352 D71 -0.54620 0.00114 0.00000 0.02367 0.02356 -0.52264 D72 -0.10890 -0.00019 0.00000 -0.01423 -0.01424 -0.12315 D73 3.04091 -0.00029 0.00000 -0.00382 -0.00386 3.03705 D74 0.30756 -0.00024 0.00000 -0.03182 -0.03223 0.27533 D75 1.88627 0.00151 0.00000 0.02115 0.02090 1.90717 D76 -1.64833 0.00255 0.00000 0.05917 0.05879 -1.58954 D77 -1.57045 -0.00207 0.00000 -0.06645 -0.06650 -1.63694 D78 0.00827 -0.00033 0.00000 -0.01348 -0.01337 -0.00510 D79 2.75685 0.00071 0.00000 0.02454 0.02452 2.78137 D80 2.26626 -0.00283 0.00000 -0.10845 -0.10840 2.15786 D81 -2.43821 -0.00109 0.00000 -0.05548 -0.05527 -2.49348 D82 0.31037 -0.00005 0.00000 -0.01746 -0.01738 0.29299 D83 2.63132 0.00120 0.00000 0.00452 0.00446 2.63579 D84 -1.25275 0.00154 0.00000 0.03100 0.03127 -1.22148 D85 1.71668 0.00039 0.00000 0.02131 0.02150 1.73818 D86 -1.44638 0.00005 0.00000 0.02341 0.02356 -1.42283 D87 -0.07368 0.00028 0.00000 0.00579 0.00576 -0.06792 D88 3.04644 -0.00006 0.00000 0.00789 0.00782 3.05426 D89 -2.86031 -0.00061 0.00000 -0.02247 -0.02250 -2.88282 D90 0.25981 -0.00095 0.00000 -0.02038 -0.02045 0.23936 D91 0.11379 -0.00007 0.00000 0.00541 0.00537 0.11916 D92 -3.00912 0.00023 0.00000 0.00356 0.00356 -3.00555 Item Value Threshold Converged? Maximum Force 0.004433 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.184759 0.001800 NO RMS Displacement 0.033142 0.001200 NO Predicted change in Energy=-2.925919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386953 1.386278 0.226414 2 6 0 -1.364497 -1.350375 0.224030 3 6 0 -1.125185 -0.673132 1.420288 4 6 0 -1.070474 0.729969 1.396319 5 1 0 -1.187014 2.450779 0.135119 6 1 0 -1.298277 -2.435817 0.218160 7 1 0 -0.746831 -1.216405 2.281470 8 1 0 -0.620618 1.267188 2.226573 9 6 0 -2.326722 -0.752641 -0.796958 10 1 0 -2.057735 -1.052546 -1.812649 11 1 0 -3.311248 -1.200741 -0.612073 12 6 0 -2.426206 0.793800 -0.698529 13 1 0 -3.404641 1.072082 -0.281532 14 1 0 -2.381398 1.254577 -1.689991 15 6 0 1.504469 -0.979599 0.370163 16 6 0 0.514332 -0.872197 -0.750773 17 6 0 0.492507 0.480185 -1.111278 18 6 0 1.424626 1.213765 -0.252964 19 8 0 1.939014 0.293638 0.689260 20 1 0 0.439384 -1.723738 -1.427286 21 1 0 0.155547 0.904957 -2.046959 22 8 0 1.891803 -1.953741 0.959213 23 8 0 1.783288 2.361321 -0.256569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.736746 0.000000 3 C 2.394792 1.395336 0.000000 4 C 1.378252 2.405939 1.404372 0.000000 5 H 1.086956 3.806334 3.378506 2.136679 0.000000 6 H 3.823132 1.087475 2.140591 3.385579 4.888568 7 H 3.377421 2.152328 1.086247 2.162547 4.271864 8 H 2.145247 3.378635 2.160909 1.086415 2.468982 9 C 2.550575 1.524986 2.523132 2.930317 3.525565 10 H 3.248936 2.171944 3.386072 3.801251 4.101858 11 H 3.331462 2.123982 3.031128 3.575241 4.290020 12 C 1.512149 2.564338 2.886855 2.496091 2.230727 13 H 2.104232 3.207192 3.337347 2.894920 2.644291 14 H 2.163070 3.388708 3.868846 3.393972 2.487665 15 C 3.738764 2.896514 2.848116 3.256677 4.366557 16 C 3.109740 2.169998 2.727847 3.112642 3.836867 17 C 2.478466 2.929584 3.218058 2.965357 2.873593 18 C 2.857365 3.818578 3.586319 3.029804 2.915729 19 O 3.531309 3.719193 3.295203 3.122072 3.838279 20 H 3.967673 2.473910 3.414722 4.033992 4.744773 21 H 2.789121 3.543225 4.019010 3.659222 2.992240 22 O 4.737400 3.392349 3.309798 4.021000 5.436731 23 O 3.351777 4.890421 4.525370 3.679308 2.997352 6 7 8 9 10 6 H 0.000000 7 H 2.459331 0.000000 8 H 4.266754 2.487404 0.000000 9 C 2.218387 3.491111 4.016496 0.000000 10 H 2.571847 4.301991 4.874606 1.092668 0.000000 11 H 2.503348 3.866404 4.624725 1.097391 1.742021 12 C 3.541605 3.967571 3.469937 1.552761 2.187699 13 H 4.122112 4.343974 3.752258 2.181098 2.944914 14 H 4.293390 4.954802 4.294179 2.197595 2.332942 15 C 3.162129 2.962688 3.606980 4.011447 4.178431 16 C 2.582497 3.302046 3.837925 2.843944 2.788483 17 C 3.671155 3.990628 3.605505 3.093011 3.056947 18 C 4.577729 4.128475 3.214651 4.270280 4.437974 19 O 4.260506 3.468303 3.140517 4.636815 4.903648 20 H 2.496801 3.926749 4.839414 2.998614 2.614309 21 H 4.290120 4.904055 4.358522 3.236015 2.964006 22 O 3.310313 3.042107 4.277013 4.724694 4.908587 23 O 5.721358 5.063918 3.625173 5.184686 5.369295 11 12 13 14 15 11 H 0.000000 12 C 2.183797 0.000000 13 H 2.298631 1.099391 0.000000 14 H 2.838154 1.094222 1.750454 0.000000 15 C 4.919840 4.442663 5.360360 4.933126 0.000000 16 C 3.842167 3.380095 4.399859 3.713563 1.499467 17 C 4.188469 2.964390 4.028224 3.032148 2.312942 18 C 5.327973 3.899206 4.831429 4.068480 2.281558 19 O 5.611764 4.607740 5.486625 5.024957 1.382673 20 H 3.873673 3.883387 4.889365 4.110497 2.217875 21 H 4.302502 2.914802 3.977386 2.585681 3.348674 22 O 5.487048 5.379804 6.224738 5.964212 1.202481 23 O 6.226474 4.513568 5.345781 4.541387 3.410612 16 17 18 19 20 16 C 0.000000 17 C 1.399777 0.000000 18 C 2.329738 1.464133 0.000000 19 O 2.337217 2.317135 1.413865 0.000000 20 H 1.090142 2.227097 3.313405 3.286101 0.000000 21 H 2.228699 1.081422 2.219086 3.322854 2.715621 22 O 2.447696 3.488403 3.423553 2.264026 2.803176 23 O 3.508578 2.436250 1.202305 2.279069 4.456946 21 22 23 21 H 0.000000 22 O 4.497089 0.000000 23 O 2.824188 4.484379 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 -1.260751 -1.277372 -0.621382 2 6 0 -1.351764 1.377955 0.034922 3 6 0 -0.942266 1.011997 -1.247789 4 6 0 -0.832954 -0.354751 -1.551618 5 1 0 -1.029491 -2.330174 -0.761382 6 1 0 -1.331610 2.430587 0.307248 7 1 0 -0.485637 1.751136 -1.899782 8 1 0 -0.264520 -0.670792 -2.421846 9 6 0 -2.404518 0.540942 0.753741 10 1 0 -2.272516 0.589925 1.837299 11 1 0 -3.377242 1.009468 0.557376 12 6 0 -2.427475 -0.937085 0.278372 13 1 0 -3.336190 -1.117378 -0.313568 14 1 0 -2.483496 -1.622909 1.129153 15 6 0 1.526747 1.085207 0.170091 16 6 0 0.414017 0.699592 1.098282 17 6 0 0.404763 -0.699972 1.120876 18 6 0 1.463020 -1.194446 0.238111 19 8 0 2.048781 -0.068548 -0.384988 20 1 0 0.222986 1.361896 1.942835 21 1 0 -0.024681 -1.341631 1.878057 22 8 0 1.941694 2.176913 -0.116191 23 8 0 1.865709 -2.304931 0.014052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215988 0.8524023 0.6519443 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7404219574 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.005586 0.002853 -0.006178 Ang= 1.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679882979 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002476319 0.002587827 -0.003305479 2 6 -0.004012472 -0.000308239 -0.000432902 3 6 -0.001567938 -0.001931552 0.001238798 4 6 -0.001490762 0.000791412 0.003649310 5 1 0.000333825 -0.000021968 -0.000122577 6 1 0.001239496 -0.000215082 0.000559797 7 1 0.000800513 0.000145528 -0.000282766 8 1 0.001071421 -0.000203766 -0.000340225 9 6 0.002803283 -0.000214212 0.001527623 10 1 0.002314489 -0.002168258 -0.001358961 11 1 0.000093015 0.000374780 0.000631894 12 6 0.001130214 0.000085818 0.000066478 13 1 -0.000075261 0.000100220 -0.000466913 14 1 0.000505862 0.000124246 -0.000021376 15 6 -0.001667768 -0.002921001 -0.000541888 16 6 0.006966742 0.004688619 -0.003503463 17 6 -0.001292373 -0.005811134 0.000295545 18 6 0.001895388 -0.000008232 0.000437214 19 8 -0.000529807 0.001264391 0.000233596 20 1 -0.004823191 0.004136996 0.002141892 21 1 -0.001640158 0.000406825 0.000665680 22 8 0.000604992 -0.000738632 -0.000853123 23 8 -0.000183192 -0.000164585 -0.000218153 ------------------------------------------------------------------- Cartesian Forces: Max 0.006966742 RMS 0.002008101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004004096 RMS 0.000842736 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03072 -0.00097 0.00025 0.00462 0.01032 Eigenvalues --- 0.01090 0.01229 0.01476 0.01652 0.01944 Eigenvalues --- 0.02146 0.02342 0.02670 0.02673 0.03144 Eigenvalues --- 0.03500 0.03526 0.03737 0.03932 0.04047 Eigenvalues --- 0.04211 0.04591 0.04861 0.05243 0.05780 Eigenvalues --- 0.06394 0.06604 0.07260 0.08189 0.08794 Eigenvalues --- 0.10040 0.10290 0.11674 0.11836 0.13010 Eigenvalues --- 0.14055 0.15497 0.16520 0.18480 0.19889 Eigenvalues --- 0.20280 0.22477 0.23015 0.24874 0.25882 Eigenvalues --- 0.28313 0.28568 0.29501 0.30757 0.31761 Eigenvalues --- 0.32024 0.33234 0.33820 0.34099 0.34205 Eigenvalues --- 0.34803 0.34888 0.36347 0.36444 0.46978 Eigenvalues --- 0.52142 0.92956 0.943571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D28 D71 1 0.53472 0.52933 -0.17219 0.15772 0.15662 D4 D83 D27 D75 D33 1 -0.14497 -0.14412 0.12026 -0.11895 -0.11823 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05880 -0.08910 0.00263 -0.03072 2 R2 0.00254 0.00188 -0.00402 -0.00097 3 R3 0.01177 0.01284 0.00012 0.00025 4 R4 -0.51640 0.52933 -0.00239 0.00462 5 R5 0.04727 -0.06074 0.00194 0.01032 6 R6 0.00233 0.00080 -0.00123 0.01090 7 R7 0.02021 -0.03014 -0.00033 0.01229 8 R8 -0.41931 0.53472 0.00111 0.01476 9 R9 -0.04362 0.07262 -0.00208 0.01652 10 R10 -0.00007 0.00137 -0.00016 0.01944 11 R11 -0.00014 0.00046 0.00017 0.02146 12 R12 -0.00797 0.00385 -0.00045 0.02342 13 R13 -0.00170 0.00057 -0.00006 0.02670 14 R14 0.00828 0.01072 0.00037 0.02673 15 R15 -0.03813 -0.01548 0.00050 0.03144 16 R16 -0.00222 -0.00107 0.00038 0.03500 17 R17 0.00075 0.00170 0.00031 0.03526 18 R18 0.01063 -0.03481 0.00009 0.03737 19 R19 0.01294 0.01216 0.00095 0.03932 20 R20 -0.00202 0.00144 0.00013 0.04047 21 R21 0.05536 -0.09011 -0.00028 0.04211 22 R22 0.01475 -0.00621 -0.00094 0.04591 23 R23 0.01803 -0.02079 0.00001 0.04861 24 R24 0.00648 -0.00154 -0.00154 0.05243 25 R25 -0.00371 0.00540 -0.00005 0.05780 26 R26 -0.00195 -0.00130 -0.00052 0.06394 27 A1 -0.02784 -0.00412 0.00040 0.06604 28 A2 -0.01402 0.04022 -0.00070 0.07260 29 A3 0.02020 -0.00724 -0.00115 0.08189 30 A4 -0.01222 -0.00291 0.00085 0.08794 31 A5 0.04121 -0.00389 0.00023 0.10040 32 A6 0.08359 -0.07644 -0.00032 0.10290 33 A7 -0.02210 0.00390 -0.00197 0.11674 34 A8 -0.02420 0.04707 -0.00007 0.11836 35 A9 0.02047 -0.00899 0.00121 0.13010 36 A10 -0.01112 0.01792 -0.00123 0.14055 37 A11 0.03206 -0.04807 -0.00072 0.15497 38 A12 0.06125 -0.08003 -0.00258 0.16520 39 A13 -0.02189 0.02461 -0.00141 0.18480 40 A14 0.01052 -0.00359 0.00249 0.19889 41 A15 0.02290 -0.02888 -0.00194 0.20280 42 A16 -0.01760 -0.00413 -0.00046 0.22477 43 A17 0.00588 0.01111 0.00099 0.23015 44 A18 0.01819 -0.01341 -0.00147 0.24874 45 A19 -0.00437 0.00893 -0.00320 0.25882 46 A20 -0.00055 -0.00983 -0.00322 0.28313 47 A21 -0.00388 -0.00574 -0.00041 0.28568 48 A22 0.01427 -0.00188 0.00242 0.29501 49 A23 -0.00766 0.01629 0.00176 0.30757 50 A24 0.00386 -0.00870 0.00113 0.31761 51 A25 -0.04791 0.10142 0.00183 0.32024 52 A26 -0.03458 0.02122 0.00056 0.33234 53 A27 0.01632 -0.01597 0.00014 0.33820 54 A28 0.00096 0.00394 -0.00013 0.34099 55 A29 0.00527 -0.01677 -0.00002 0.34205 56 A30 0.01337 0.00670 0.00060 0.34803 57 A31 0.00116 -0.00225 0.00043 0.34888 58 A32 0.00589 -0.01891 0.00013 0.36347 59 A33 -0.00362 0.00958 -0.00029 0.36444 60 A34 -0.00213 0.01017 0.00183 0.46978 61 A35 0.02307 -0.09392 0.00185 0.52142 62 A36 0.00668 -0.02611 0.00055 0.92956 63 A37 0.08576 -0.02003 0.00033 0.94357 64 A38 -0.01286 0.02389 0.000001000.00000 65 A39 -0.00694 0.06784 0.000001000.00000 66 A40 -0.05623 -0.00457 0.000001000.00000 67 A41 0.03747 -0.01539 0.000001000.00000 68 A42 0.05489 -0.09848 0.000001000.00000 69 A43 0.08279 0.00922 0.000001000.00000 70 A44 -0.00082 0.01991 0.000001000.00000 71 A45 -0.06667 -0.00133 0.000001000.00000 72 A46 0.00617 0.01550 0.000001000.00000 73 A47 -0.00101 -0.01949 0.000001000.00000 74 A48 -0.00641 0.00035 0.000001000.00000 75 A49 0.00748 0.01846 0.000001000.00000 76 A50 0.01271 -0.00235 0.000001000.00000 77 A51 -0.00166 0.03257 0.000001000.00000 78 D1 -0.04007 -0.00832 0.000001000.00000 79 D2 0.00131 -0.04895 0.000001000.00000 80 D3 0.11996 -0.10434 0.000001000.00000 81 D4 0.16135 -0.14497 0.000001000.00000 82 D5 0.01369 -0.01853 0.000001000.00000 83 D6 0.05507 -0.05916 0.000001000.00000 84 D7 -0.09629 0.09319 0.000001000.00000 85 D8 -0.09918 0.07448 0.000001000.00000 86 D9 -0.08817 0.06482 0.000001000.00000 87 D10 0.06336 -0.00001 0.000001000.00000 88 D11 0.06048 -0.01872 0.000001000.00000 89 D12 0.07149 -0.02838 0.000001000.00000 90 D13 -0.02664 0.04618 0.000001000.00000 91 D14 -0.02952 0.02746 0.000001000.00000 92 D15 -0.01851 0.01781 0.000001000.00000 93 D16 0.06225 -0.00466 0.000001000.00000 94 D17 0.04759 -0.00055 0.000001000.00000 95 D18 0.03369 -0.00739 0.000001000.00000 96 D19 0.04861 -0.01187 0.000001000.00000 97 D20 0.03394 -0.00777 0.000001000.00000 98 D21 0.02004 -0.01460 0.000001000.00000 99 D22 0.06108 -0.03268 0.000001000.00000 100 D23 0.04641 -0.02858 0.000001000.00000 101 D24 0.03251 -0.03541 0.000001000.00000 102 D25 0.01606 -0.02727 0.000001000.00000 103 D26 -0.03596 0.01019 0.000001000.00000 104 D27 -0.10586 0.12026 0.000001000.00000 105 D28 -0.15788 0.15772 0.000001000.00000 106 D29 -0.02760 0.03344 0.000001000.00000 107 D30 -0.07962 0.07089 0.000001000.00000 108 D31 0.09894 -0.09408 0.000001000.00000 109 D32 0.11334 -0.09728 0.000001000.00000 110 D33 0.11541 -0.11823 0.000001000.00000 111 D34 -0.02205 0.04421 0.000001000.00000 112 D35 -0.00764 0.04101 0.000001000.00000 113 D36 -0.00557 0.02005 0.000001000.00000 114 D37 0.04389 -0.04802 0.000001000.00000 115 D38 0.05830 -0.05122 0.000001000.00000 116 D39 0.06037 -0.07217 0.000001000.00000 117 D40 0.05164 -0.02717 0.000001000.00000 118 D41 0.05321 -0.00216 0.000001000.00000 119 D42 0.07267 0.02123 0.000001000.00000 120 D43 0.06110 -0.01670 0.000001000.00000 121 D44 0.06267 0.00831 0.000001000.00000 122 D45 0.08212 0.03170 0.000001000.00000 123 D46 0.04738 -0.00067 0.000001000.00000 124 D47 0.04895 0.02434 0.000001000.00000 125 D48 0.06840 0.04773 0.000001000.00000 126 D49 -0.01118 -0.01215 0.000001000.00000 127 D50 -0.05094 0.02549 0.000001000.00000 128 D51 0.03901 -0.04574 0.000001000.00000 129 D52 -0.00075 -0.00809 0.000001000.00000 130 D53 -0.00598 -0.04976 0.000001000.00000 131 D54 -0.01117 -0.04150 0.000001000.00000 132 D55 -0.01996 -0.03850 0.000001000.00000 133 D56 -0.01953 0.00955 0.000001000.00000 134 D57 -0.02188 0.02739 0.000001000.00000 135 D58 -0.03436 0.03638 0.000001000.00000 136 D59 -0.00495 -0.01052 0.000001000.00000 137 D60 -0.00731 0.00731 0.000001000.00000 138 D61 -0.01978 0.01630 0.000001000.00000 139 D62 -0.02010 -0.01257 0.000001000.00000 140 D63 -0.02246 0.00527 0.000001000.00000 141 D64 -0.03493 0.01426 0.000001000.00000 142 D65 0.15348 -0.02553 0.000001000.00000 143 D66 -0.03396 0.05459 0.000001000.00000 144 D67 -0.02196 -0.00358 0.000001000.00000 145 D68 -0.14453 0.10858 0.000001000.00000 146 D69 -0.02635 0.10263 0.000001000.00000 147 D70 -0.01435 0.04445 0.000001000.00000 148 D71 -0.13692 0.15662 0.000001000.00000 149 D72 0.02839 0.01959 0.000001000.00000 150 D73 0.02150 -0.02417 0.000001000.00000 151 D74 -0.04424 -0.01150 0.000001000.00000 152 D75 0.02855 -0.11895 0.000001000.00000 153 D76 -0.15653 -0.00989 0.000001000.00000 154 D77 -0.06737 0.09506 0.000001000.00000 155 D78 0.00542 -0.01239 0.000001000.00000 156 D79 -0.17966 0.09667 0.000001000.00000 157 D80 0.04652 -0.06474 0.000001000.00000 158 D81 0.11931 -0.17219 0.000001000.00000 159 D82 -0.06577 -0.06314 0.000001000.00000 160 D83 0.04925 -0.14412 0.000001000.00000 161 D84 -0.08023 0.01330 0.000001000.00000 162 D85 0.07080 -0.02568 0.000001000.00000 163 D86 0.07471 -0.06744 0.000001000.00000 164 D87 0.01213 0.02352 0.000001000.00000 165 D88 0.01604 -0.01824 0.000001000.00000 166 D89 0.19974 -0.07268 0.000001000.00000 167 D90 0.20364 -0.11444 0.000001000.00000 168 D91 -0.02562 -0.02697 0.000001000.00000 169 D92 -0.02884 0.00952 0.000001000.00000 RFO step: Lambda0=2.242925705D-04 Lambda=-5.33511550D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.03606285 RMS(Int)= 0.00159454 Iteration 2 RMS(Cart)= 0.00192259 RMS(Int)= 0.00035336 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00035335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60452 0.00320 0.00000 0.01837 0.01827 2.62279 R2 2.05405 0.00005 0.00000 -0.00002 -0.00002 2.05403 R3 2.85755 -0.00113 0.00000 -0.00003 0.00012 2.85767 R4 4.68362 0.00074 0.00000 -0.16112 -0.16090 4.52272 R5 2.63680 0.00090 0.00000 0.00642 0.00650 2.64331 R6 2.05503 0.00029 0.00000 -0.00040 -0.00040 2.05463 R7 2.88181 -0.00127 0.00000 -0.01299 -0.01297 2.86883 R8 4.10070 0.00259 0.00000 0.03397 0.03320 4.13390 R9 2.65388 0.00189 0.00000 -0.00166 -0.00167 2.65221 R10 2.05271 -0.00002 0.00000 0.00042 0.00042 2.05313 R11 2.05303 0.00008 0.00000 0.00010 0.00010 2.05313 R12 2.06484 0.00152 0.00000 0.00338 0.00349 2.06833 R13 2.07377 -0.00013 0.00000 -0.00018 -0.00018 2.07359 R14 2.93429 0.00020 0.00000 -0.00065 -0.00084 2.93345 R15 4.94033 -0.00367 0.00000 -0.21689 -0.21679 4.72353 R16 2.07755 -0.00009 0.00000 -0.00041 -0.00041 2.07714 R17 2.06778 0.00010 0.00000 0.00004 0.00004 2.06782 R18 2.83358 -0.00154 0.00000 -0.01108 -0.01107 2.82252 R19 2.61287 0.00088 0.00000 0.00971 0.00935 2.62222 R20 2.27236 0.00038 0.00000 -0.00013 -0.00013 2.27223 R21 2.64520 -0.00400 0.00000 -0.01631 -0.01566 2.62954 R22 2.06007 -0.00353 0.00000 -0.01396 -0.01347 2.04660 R23 2.76681 0.00111 0.00000 0.01645 0.01667 2.78348 R24 2.04359 0.00009 0.00000 0.00043 0.00043 2.04402 R25 2.67182 -0.00028 0.00000 -0.00870 -0.00897 2.66285 R26 2.27203 -0.00021 0.00000 0.00034 0.00034 2.27237 A1 2.08910 -0.00006 0.00000 -0.00136 -0.00134 2.08776 A2 2.08340 0.00005 0.00000 -0.00271 -0.00269 2.08070 A3 1.68094 0.00036 0.00000 0.01504 0.01510 1.69604 A4 2.04740 0.00015 0.00000 -0.00066 -0.00079 2.04661 A5 1.74489 0.00028 0.00000 -0.00635 -0.00606 1.73883 A6 1.61860 -0.00103 0.00000 0.00363 0.00329 1.62189 A7 2.06990 -0.00044 0.00000 0.00103 0.00081 2.07071 A8 2.08514 0.00029 0.00000 0.00978 0.00959 2.09472 A9 1.70084 0.00102 0.00000 0.00146 0.00182 1.70266 A10 2.01090 0.00029 0.00000 0.00242 0.00252 2.01342 A11 1.73635 -0.00010 0.00000 0.00470 0.00457 1.74092 A12 1.73066 -0.00123 0.00000 -0.03246 -0.03276 1.69790 A13 2.06800 -0.00046 0.00000 -0.00142 -0.00141 2.06660 A14 2.09057 0.00022 0.00000 -0.00343 -0.00347 2.08710 A15 2.09399 0.00010 0.00000 0.00407 0.00403 2.09801 A16 2.07293 -0.00068 0.00000 -0.00322 -0.00339 2.06954 A17 2.10401 0.00037 0.00000 -0.00186 -0.00184 2.10217 A18 2.09108 0.00015 0.00000 0.00159 0.00153 2.09261 A19 1.93845 0.00032 0.00000 -0.01313 -0.01270 1.92575 A20 1.86840 -0.00052 0.00000 0.00244 0.00212 1.87052 A21 1.96964 0.00075 0.00000 0.00164 0.00175 1.97138 A22 1.83940 0.00003 0.00000 0.00567 0.00603 1.84544 A23 1.92629 -0.00066 0.00000 0.00651 0.00570 1.93198 A24 1.91613 0.00004 0.00000 -0.00294 -0.00268 1.91345 A25 1.74019 -0.00012 0.00000 0.03796 0.03732 1.77751 A26 1.96596 0.00000 0.00000 -0.00099 -0.00112 1.96484 A27 1.85508 -0.00006 0.00000 0.00408 0.00413 1.85921 A28 1.94024 -0.00003 0.00000 -0.00249 -0.00246 1.93778 A29 1.91045 0.00017 0.00000 0.00011 0.00029 1.91074 A30 1.93834 -0.00006 0.00000 -0.00098 -0.00109 1.93725 A31 1.84786 -0.00002 0.00000 0.00066 0.00065 1.84851 A32 1.89030 -0.00057 0.00000 -0.01126 -0.01122 1.87907 A33 2.26130 -0.00034 0.00000 0.00815 0.00812 2.26941 A34 2.13141 0.00092 0.00000 0.00326 0.00322 2.13463 A35 1.79274 -0.00016 0.00000 -0.01112 -0.01079 1.78195 A36 1.89135 -0.00052 0.00000 -0.02027 -0.02077 1.87058 A37 1.61793 -0.00005 0.00000 -0.00922 -0.00928 1.60865 A38 1.84629 0.00173 0.00000 0.02266 0.02289 1.86918 A39 2.04133 -0.00117 0.00000 0.00728 0.00672 2.04805 A40 2.20655 -0.00019 0.00000 -0.00411 -0.00452 2.20202 A41 1.79879 0.00153 0.00000 0.04216 0.04214 1.84093 A42 1.55399 0.00050 0.00000 0.04051 0.04128 1.59528 A43 1.65801 -0.00165 0.00000 -0.04520 -0.04545 1.61256 A44 1.89987 -0.00042 0.00000 -0.01752 -0.01843 1.88144 A45 2.22331 0.00015 0.00000 -0.00023 0.00009 2.22340 A46 2.10458 0.00021 0.00000 0.00760 0.00771 2.11229 A47 1.87153 -0.00010 0.00000 0.00506 0.00542 1.87696 A48 2.30014 -0.00022 0.00000 -0.00595 -0.00616 2.29397 A49 2.11136 0.00032 0.00000 0.00109 0.00088 2.11224 A50 1.90831 -0.00069 0.00000 -0.00037 -0.00061 1.90770 A51 1.52738 0.00116 0.00000 0.05523 0.05513 1.58251 D1 -2.95787 0.00048 0.00000 0.00116 0.00121 -2.95667 D2 -0.00283 -0.00044 0.00000 -0.01987 -0.01989 -0.02272 D3 0.56825 0.00005 0.00000 0.01508 0.01513 0.58338 D4 -2.75989 -0.00087 0.00000 -0.00596 -0.00596 -2.76585 D5 -1.12023 0.00102 0.00000 0.00263 0.00306 -1.11717 D6 1.83481 0.00010 0.00000 -0.01841 -0.01803 1.81678 D7 -0.68287 0.00002 0.00000 -0.00607 -0.00627 -0.68914 D8 1.40916 0.00019 0.00000 -0.00386 -0.00388 1.40528 D9 -2.87118 0.00012 0.00000 -0.00204 -0.00203 -2.87321 D10 2.83421 -0.00036 0.00000 0.00765 0.00744 2.84164 D11 -1.35695 -0.00019 0.00000 0.00986 0.00983 -1.34712 D12 0.64590 -0.00026 0.00000 0.01169 0.01168 0.65757 D13 1.04174 -0.00015 0.00000 0.01303 0.01269 1.05443 D14 3.13376 0.00002 0.00000 0.01524 0.01509 -3.13434 D15 -1.14657 -0.00005 0.00000 0.01706 0.01693 -1.12964 D16 0.75201 -0.00022 0.00000 0.02743 0.02805 0.78006 D17 -1.15286 0.00000 0.00000 0.03308 0.03212 -1.12074 D18 3.02512 -0.00020 0.00000 0.02320 0.02314 3.04826 D19 2.87615 -0.00011 0.00000 0.02863 0.02933 2.90548 D20 0.97128 0.00011 0.00000 0.03429 0.03340 1.00468 D21 -1.13393 -0.00009 0.00000 0.02440 0.02442 -1.10951 D22 -1.34156 -0.00015 0.00000 0.02783 0.02835 -1.31321 D23 3.03675 0.00007 0.00000 0.03348 0.03242 3.06917 D24 0.93154 -0.00013 0.00000 0.02359 0.02344 0.95498 D25 3.02504 -0.00025 0.00000 -0.00918 -0.00951 3.01552 D26 0.14674 0.00032 0.00000 -0.00649 -0.00659 0.14016 D27 -0.64145 0.00012 0.00000 0.01887 0.01882 -0.62263 D28 2.76344 0.00069 0.00000 0.02155 0.02175 2.78519 D29 1.19061 -0.00062 0.00000 -0.01586 -0.01620 1.17440 D30 -1.68769 -0.00005 0.00000 -0.01318 -0.01328 -1.70096 D31 2.63679 0.00041 0.00000 -0.00809 -0.00886 2.62793 D32 -1.64699 0.00031 0.00000 -0.00672 -0.00703 -1.65402 D33 0.46305 0.00046 0.00000 -0.00774 -0.00787 0.45519 D34 -1.01269 0.00056 0.00000 0.01854 0.01800 -0.99470 D35 0.98671 0.00046 0.00000 0.01991 0.01983 1.00654 D36 3.09676 0.00061 0.00000 0.01889 0.01899 3.11575 D37 0.82158 -0.00013 0.00000 0.00739 0.00664 0.82822 D38 2.82099 -0.00023 0.00000 0.00876 0.00847 2.82946 D39 -1.35215 -0.00008 0.00000 0.00774 0.00763 -1.34452 D40 0.68682 0.00140 0.00000 0.05811 0.05802 0.74484 D41 -1.26164 -0.00027 0.00000 0.04533 0.04487 -1.21677 D42 2.75363 0.00015 0.00000 0.06112 0.06065 2.81428 D43 -1.42062 0.00161 0.00000 0.05545 0.05551 -1.36511 D44 2.91410 -0.00006 0.00000 0.04267 0.04236 2.95646 D45 0.64618 0.00036 0.00000 0.05846 0.05814 0.70432 D46 2.80874 0.00168 0.00000 0.06051 0.06046 2.86920 D47 0.86028 0.00000 0.00000 0.04773 0.04731 0.90758 D48 -1.40764 0.00042 0.00000 0.06352 0.06308 -1.34455 D49 0.11249 -0.00020 0.00000 -0.02398 -0.02376 0.08873 D50 -2.84396 0.00069 0.00000 -0.00273 -0.00242 -2.84638 D51 2.99026 -0.00075 0.00000 -0.02783 -0.02788 2.96238 D52 0.03380 0.00014 0.00000 -0.00658 -0.00653 0.02727 D53 -0.35455 -0.00112 0.00000 -0.03804 -0.03900 -0.39356 D54 -2.37199 -0.00068 0.00000 -0.03766 -0.03860 -2.41060 D55 1.84349 -0.00040 0.00000 -0.04076 -0.04187 1.80161 D56 0.16393 -0.00007 0.00000 0.00423 0.00439 0.16831 D57 -1.89580 -0.00011 0.00000 -0.00032 -0.00027 -1.89607 D58 2.35327 -0.00015 0.00000 -0.00062 -0.00060 2.35267 D59 -2.01644 -0.00054 0.00000 0.01528 0.01542 -2.00103 D60 2.20701 -0.00058 0.00000 0.01073 0.01076 2.21777 D61 0.17290 -0.00063 0.00000 0.01043 0.01043 0.18333 D62 2.24656 -0.00022 0.00000 0.00636 0.00636 2.25292 D63 0.18683 -0.00026 0.00000 0.00181 0.00170 0.18853 D64 -1.84728 -0.00030 0.00000 0.00151 0.00137 -1.84591 D65 -0.67792 0.00009 0.00000 0.05039 0.05101 -0.62691 D66 -1.90321 -0.00012 0.00000 0.00189 0.00225 -1.90096 D67 0.07851 -0.00012 0.00000 -0.01662 -0.01682 0.06170 D68 2.63939 0.00040 0.00000 0.01651 0.01700 2.65639 D69 1.21794 0.00030 0.00000 0.01007 0.01028 1.22822 D70 -3.08352 0.00030 0.00000 -0.00844 -0.00880 -3.09231 D71 -0.52264 0.00082 0.00000 0.02469 0.02502 -0.49762 D72 -0.12315 -0.00015 0.00000 -0.00219 -0.00217 -0.12532 D73 3.03705 -0.00052 0.00000 -0.00972 -0.00953 3.02752 D74 0.27533 -0.00020 0.00000 -0.03717 -0.03753 0.23780 D75 1.90717 0.00079 0.00000 0.01744 0.01725 1.92443 D76 -1.58954 0.00062 0.00000 -0.01289 -0.01288 -1.60242 D77 -1.63694 -0.00059 0.00000 -0.02635 -0.02662 -1.66357 D78 -0.00510 0.00040 0.00000 0.02826 0.02816 0.02306 D79 2.78137 0.00023 0.00000 -0.00207 -0.00197 2.77940 D80 2.15786 -0.00084 0.00000 -0.07013 -0.07066 2.08720 D81 -2.49348 0.00014 0.00000 -0.01553 -0.01587 -2.50935 D82 0.29299 -0.00003 0.00000 -0.04585 -0.04600 0.24699 D83 2.63579 -0.00024 0.00000 -0.02905 -0.03004 2.60575 D84 -1.22148 0.00099 0.00000 0.02304 0.02235 -1.19913 D85 1.73818 0.00118 0.00000 0.02631 0.02610 1.76428 D86 -1.42283 0.00122 0.00000 0.03898 0.03868 -1.38415 D87 -0.06792 -0.00058 0.00000 -0.03126 -0.03096 -0.09889 D88 3.05426 -0.00054 0.00000 -0.01858 -0.01839 3.03587 D89 -2.88282 -0.00043 0.00000 -0.00196 -0.00178 -2.88460 D90 0.23936 -0.00038 0.00000 0.01071 0.01080 0.25015 D91 0.11916 0.00043 0.00000 0.02062 0.02056 0.13972 D92 -3.00555 0.00040 0.00000 0.00970 0.00966 -2.99589 Item Value Threshold Converged? Maximum Force 0.004004 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.158941 0.001800 NO RMS Displacement 0.036496 0.001200 NO Predicted change in Energy=-2.046282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377295 1.385932 0.199119 2 6 0 -1.369566 -1.348538 0.252328 3 6 0 -1.126851 -0.652342 1.441017 4 6 0 -1.077768 0.749553 1.395625 5 1 0 -1.179634 2.449382 0.092092 6 1 0 -1.290817 -2.432929 0.258070 7 1 0 -0.740034 -1.185161 2.305247 8 1 0 -0.628640 1.302559 2.215919 9 6 0 -2.312913 -0.770592 -0.787270 10 1 0 -2.020574 -1.097844 -1.789970 11 1 0 -3.302018 -1.210301 -0.607301 12 6 0 -2.410560 0.777278 -0.722127 13 1 0 -3.393445 1.066060 -0.323719 14 1 0 -2.351666 1.216301 -1.722705 15 6 0 1.505259 -1.009607 0.332433 16 6 0 0.502340 -0.846625 -0.762311 17 6 0 0.451294 0.509045 -1.071830 18 6 0 1.427281 1.203617 -0.214732 19 8 0 1.951029 0.255763 0.686864 20 1 0 0.391194 -1.666404 -1.461258 21 1 0 0.091466 0.960894 -1.986336 22 8 0 1.902644 -2.006293 0.875105 23 8 0 1.796446 2.347859 -0.194814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734998 0.000000 3 C 2.399915 1.398778 0.000000 4 C 1.387919 2.407127 1.403489 0.000000 5 H 1.086945 3.806040 3.382762 2.144526 0.000000 6 H 3.820294 1.087262 2.144000 3.386386 4.886396 7 H 3.384139 2.153481 1.086470 2.164393 4.277991 8 H 2.152885 3.381268 2.161094 1.086468 2.475770 9 C 2.549302 1.518121 2.527051 2.932824 3.525029 10 H 3.246448 2.158156 3.381787 3.801286 4.102700 11 H 3.330960 2.119538 3.039453 3.577712 4.287999 12 C 1.512214 2.559751 2.893253 2.502394 2.230261 13 H 2.107259 3.202842 3.347334 2.901496 2.643376 14 H 2.161385 3.382850 3.873130 3.400684 2.487496 15 C 3.750399 2.895844 2.878297 3.301068 4.385318 16 C 3.072733 2.187566 2.747119 3.114678 3.797723 17 C 2.393320 2.918826 3.186497 2.912767 2.789184 18 C 2.840802 3.814970 3.565064 3.012424 2.905525 19 O 3.548650 3.713348 3.296475 3.149569 3.868691 20 H 3.898866 2.477437 3.428700 4.019512 4.671198 21 H 2.667232 3.532663 3.979142 3.584610 2.855022 22 O 4.766775 3.395269 3.366197 4.092492 5.474175 23 O 3.339629 4.887425 4.496979 3.653107 2.991601 6 7 8 9 10 6 H 0.000000 7 H 2.459923 0.000000 8 H 4.269135 2.491814 0.000000 9 C 2.213771 3.494207 4.019188 0.000000 10 H 2.551365 4.291644 4.873044 1.094515 0.000000 11 H 2.507711 3.879089 4.629469 1.097297 1.747412 12 C 3.538367 3.975779 3.476100 1.552314 2.192821 13 H 4.123402 4.361198 3.761627 2.180761 2.952482 14 H 4.285528 4.958707 4.299886 2.196425 2.338678 15 C 3.138378 2.994020 3.667036 3.986139 4.116294 16 C 2.602489 3.326862 3.842911 2.816391 2.735743 17 C 3.668624 3.961597 3.550382 3.059296 3.034461 18 C 4.564654 4.093142 3.185069 4.267828 4.434614 19 O 4.233496 3.455032 3.176237 4.626843 4.872431 20 H 2.524443 3.962049 4.834918 2.927274 2.499586 21 H 4.297220 4.869767 4.277175 3.196379 2.955956 22 O 3.280388 3.115014 4.376492 4.696954 4.829031 23 O 5.708961 5.016600 3.575658 5.192550 5.383961 11 12 13 14 15 11 H 0.000000 12 C 2.181364 0.000000 13 H 2.295778 1.099175 0.000000 14 H 2.834729 1.094243 1.750725 0.000000 15 C 4.902375 4.431556 5.360618 4.904500 0.000000 16 C 3.824844 3.335216 4.362095 3.650120 1.493611 17 C 4.154430 2.895592 3.956255 2.963180 2.321443 18 C 5.324225 3.894642 4.823919 4.068732 2.281191 19 O 5.605239 4.613100 5.499205 5.024126 1.387621 20 H 3.817995 3.790478 4.804565 3.987684 2.211301 21 H 4.258116 2.809284 3.862636 2.470552 3.355350 22 O 5.469885 5.376165 6.238998 5.935729 1.202411 23 O 6.230970 4.521470 5.347392 4.563081 3.411064 16 17 18 19 20 16 C 0.000000 17 C 1.391492 0.000000 18 C 2.314919 1.472955 0.000000 19 O 2.326814 2.325158 1.409119 0.000000 20 H 1.083014 2.210848 3.296108 3.277535 0.000000 21 H 2.221301 1.081649 2.232016 3.331843 2.695967 22 O 2.446796 3.496269 3.423046 2.270391 2.803320 23 O 3.493064 2.441275 1.202485 2.275548 4.437671 21 22 23 21 H 0.000000 22 O 4.502489 0.000000 23 O 2.835521 4.484936 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 -1.268098 -1.293891 -0.559237 2 6 0 -1.341461 1.388780 -0.031878 3 6 0 -0.933467 0.963981 -1.300605 4 6 0 -0.845442 -0.414951 -1.546731 5 1 0 -1.051027 -2.354593 -0.655376 6 1 0 -1.297346 2.449745 0.201672 7 1 0 -0.461416 1.671205 -1.976933 8 1 0 -0.282182 -0.777514 -2.402126 9 6 0 -2.385540 0.597072 0.734795 10 1 0 -2.228262 0.704013 1.812659 11 1 0 -3.358884 1.059883 0.528720 12 6 0 -2.424925 -0.901608 0.332197 13 1 0 -3.342150 -1.103734 -0.238792 14 1 0 -2.474446 -1.544002 1.216643 15 6 0 1.531046 1.089898 0.180920 16 6 0 0.407866 0.691465 1.081248 17 6 0 0.362878 -0.699282 1.088288 18 6 0 1.457811 -1.189507 0.233657 19 8 0 2.056973 -0.068137 -0.373920 20 1 0 0.186149 1.342342 1.917980 21 1 0 -0.091122 -1.338009 1.833859 22 8 0 1.959528 2.181604 -0.084360 23 8 0 1.863083 -2.301103 0.019000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245359 0.8550152 0.6523800 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6198994229 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.47D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.008661 0.000821 0.002659 Ang= 1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681280171 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401594 -0.001222542 0.000652746 2 6 -0.000327448 0.000633107 0.002911970 3 6 -0.002062231 -0.001799664 -0.001437873 4 6 -0.002186358 0.001427496 -0.000627874 5 1 0.000266294 0.000003487 0.000188364 6 1 0.001376906 -0.000297488 0.000564269 7 1 0.000205343 0.000459038 0.000009267 8 1 0.000519906 -0.000100067 -0.000193041 9 6 0.000909886 -0.000438698 0.000003052 10 1 0.000454356 -0.001323605 -0.000608113 11 1 -0.000140895 0.000200512 0.000005570 12 6 0.000279874 0.000456148 0.000334408 13 1 -0.000039972 -0.000008182 -0.000371053 14 1 0.000165202 0.000299074 -0.000046293 15 6 -0.000483670 -0.000512533 -0.001735757 16 6 0.002428844 -0.002858878 -0.000798719 17 6 0.003191759 0.002528507 0.002792187 18 6 0.000039808 0.002449353 -0.001264972 19 8 -0.000481700 0.000060460 0.000464885 20 1 -0.004720844 -0.000045736 -0.000164401 21 1 0.000589184 0.000184548 0.000385275 22 8 0.000007918 0.000521351 -0.000813201 23 8 -0.000393754 -0.000615687 -0.000250696 ------------------------------------------------------------------- Cartesian Forces: Max 0.004720844 RMS 0.001262104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002547981 RMS 0.000589749 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03087 -0.00102 0.00027 0.00433 0.01033 Eigenvalues --- 0.01166 0.01227 0.01595 0.01657 0.01968 Eigenvalues --- 0.02168 0.02316 0.02665 0.02672 0.03223 Eigenvalues --- 0.03501 0.03505 0.03745 0.03955 0.04042 Eigenvalues --- 0.04189 0.04577 0.04845 0.05347 0.05836 Eigenvalues --- 0.06415 0.06607 0.07270 0.08190 0.08788 Eigenvalues --- 0.10029 0.10270 0.11702 0.11809 0.12991 Eigenvalues --- 0.14041 0.15442 0.16640 0.18428 0.20026 Eigenvalues --- 0.20374 0.22482 0.23003 0.24854 0.25958 Eigenvalues --- 0.28154 0.28577 0.29631 0.30756 0.31667 Eigenvalues --- 0.31999 0.33232 0.33818 0.34099 0.34206 Eigenvalues --- 0.34803 0.34888 0.36348 0.36444 0.46694 Eigenvalues --- 0.52125 0.92952 0.943521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D28 D71 1 0.53939 0.52979 -0.16652 0.15720 0.15701 D4 D83 D27 D33 D90 1 -0.14538 -0.14325 0.11999 -0.11905 -0.11543 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05630 -0.08649 0.00124 -0.03087 2 R2 0.00263 0.00184 -0.00299 -0.00102 3 R3 0.01302 0.01102 0.00043 0.00027 4 R4 -0.49034 0.53939 -0.00154 0.00433 5 R5 0.04820 -0.06028 0.00099 0.01033 6 R6 0.00249 0.00074 -0.00062 0.01166 7 R7 0.02352 -0.02997 -0.00023 0.01227 8 R8 -0.43015 0.52979 -0.00057 0.01595 9 R9 -0.04357 0.07236 -0.00126 0.01657 10 R10 -0.00017 0.00137 0.00026 0.01968 11 R11 -0.00017 0.00044 -0.00032 0.02168 12 R12 -0.00795 0.00420 -0.00003 0.02316 13 R13 -0.00169 0.00050 0.00014 0.02665 14 R14 0.00812 0.01051 0.00003 0.02672 15 R15 0.00801 0.00176 -0.00086 0.03223 16 R16 -0.00221 -0.00094 -0.00008 0.03501 17 R17 0.00079 0.00160 0.00028 0.03505 18 R18 0.01253 -0.03321 -0.00050 0.03745 19 R19 0.01014 0.01280 -0.00014 0.03955 20 R20 -0.00206 0.00155 0.00010 0.04042 21 R21 0.06274 -0.09449 -0.00032 0.04189 22 R22 0.01842 -0.00796 -0.00001 0.04577 23 R23 0.01617 -0.02057 -0.00023 0.04845 24 R24 0.00659 -0.00132 -0.00082 0.05347 25 R25 -0.00191 0.00522 -0.00064 0.05836 26 R26 -0.00210 -0.00112 -0.00006 0.06415 27 A1 -0.02811 -0.00417 -0.00016 0.06607 28 A2 -0.01540 0.04107 0.00092 0.07270 29 A3 0.01816 -0.00827 -0.00052 0.08190 30 A4 -0.01291 -0.00156 0.00097 0.08788 31 A5 0.04486 -0.00297 0.00110 0.10029 32 A6 0.08304 -0.07902 0.00101 0.10270 33 A7 -0.02208 0.00306 0.00065 0.11702 34 A8 -0.02666 0.04580 0.00008 0.11809 35 A9 0.02224 -0.00921 -0.00082 0.12991 36 A10 -0.00941 0.01490 0.00017 0.14041 37 A11 0.03271 -0.04797 -0.00036 0.15442 38 A12 0.06689 -0.07660 0.00191 0.16640 39 A13 -0.02102 0.02294 0.00054 0.18428 40 A14 0.01130 -0.00353 -0.00193 0.20026 41 A15 0.02214 -0.02738 0.00180 0.20374 42 A16 -0.01747 -0.00302 0.00107 0.22482 43 A17 0.00703 0.01015 0.00104 0.23003 44 A18 0.01874 -0.01399 -0.00104 0.24854 45 A19 -0.00124 0.01082 0.00079 0.25958 46 A20 -0.00051 -0.01191 0.00070 0.28154 47 A21 -0.00518 -0.00365 -0.00101 0.28577 48 A22 0.01327 -0.00108 -0.00232 0.29631 49 A23 -0.00947 0.01335 -0.00032 0.30756 50 A24 0.00480 -0.00846 0.00054 0.31667 51 A25 -0.05971 0.09981 0.00167 0.31999 52 A26 -0.03321 0.01982 0.00031 0.33232 53 A27 0.01542 -0.01549 0.00004 0.33818 54 A28 0.00069 0.00427 0.00001 0.34099 55 A29 0.00576 -0.01642 -0.00056 0.34206 56 A30 0.01236 0.00732 0.00063 0.34803 57 A31 0.00140 -0.00243 -0.00067 0.34888 58 A32 0.00778 -0.01876 -0.00027 0.36348 59 A33 -0.00514 0.00875 -0.00008 0.36444 60 A34 -0.00258 0.01052 0.00226 0.46694 61 A35 0.02596 -0.08974 0.00151 0.52125 62 A36 0.01120 -0.02882 -0.00016 0.92952 63 A37 0.08916 -0.01973 -0.00078 0.94352 64 A38 -0.01593 0.02364 0.000001000.00000 65 A39 -0.00700 0.06219 0.000001000.00000 66 A40 -0.05460 -0.00515 0.000001000.00000 67 A41 0.02899 -0.01502 0.000001000.00000 68 A42 0.05113 -0.10111 0.000001000.00000 69 A43 0.09257 0.01023 0.000001000.00000 70 A44 -0.00057 0.02198 0.000001000.00000 71 A45 -0.06754 -0.00239 0.000001000.00000 72 A46 0.00117 0.01796 0.000001000.00000 73 A47 0.00030 -0.02055 0.000001000.00000 74 A48 -0.00662 0.00156 0.000001000.00000 75 A49 0.00633 0.01875 0.000001000.00000 76 A50 0.01326 -0.00242 0.000001000.00000 77 A51 -0.01306 0.02621 0.000001000.00000 78 D1 -0.04106 -0.00800 0.000001000.00000 79 D2 0.00619 -0.04700 0.000001000.00000 80 D3 0.11942 -0.10638 0.000001000.00000 81 D4 0.16667 -0.14538 0.000001000.00000 82 D5 0.01538 -0.01788 0.000001000.00000 83 D6 0.06263 -0.05689 0.000001000.00000 84 D7 -0.09609 0.09402 0.000001000.00000 85 D8 -0.09832 0.07529 0.000001000.00000 86 D9 -0.08767 0.06588 0.000001000.00000 87 D10 0.06408 -0.00117 0.000001000.00000 88 D11 0.06186 -0.01991 0.000001000.00000 89 D12 0.07251 -0.02932 0.000001000.00000 90 D13 -0.02953 0.04504 0.000001000.00000 91 D14 -0.03176 0.02631 0.000001000.00000 92 D15 -0.02111 0.01690 0.000001000.00000 93 D16 0.05714 -0.00879 0.000001000.00000 94 D17 0.03884 0.00050 0.000001000.00000 95 D18 0.02943 -0.01162 0.000001000.00000 96 D19 0.04415 -0.01621 0.000001000.00000 97 D20 0.02585 -0.00691 0.000001000.00000 98 D21 0.01643 -0.01903 0.000001000.00000 99 D22 0.05590 -0.03565 0.000001000.00000 100 D23 0.03760 -0.02635 0.000001000.00000 101 D24 0.02818 -0.03847 0.000001000.00000 102 D25 0.01890 -0.02533 0.000001000.00000 103 D26 -0.03588 0.01187 0.000001000.00000 104 D27 -0.11261 0.11999 0.000001000.00000 105 D28 -0.16738 0.15720 0.000001000.00000 106 D29 -0.02660 0.03573 0.000001000.00000 107 D30 -0.08138 0.07294 0.000001000.00000 108 D31 0.10427 -0.09590 0.000001000.00000 109 D32 0.11904 -0.09820 0.000001000.00000 110 D33 0.12151 -0.11905 0.000001000.00000 111 D34 -0.02637 0.04127 0.000001000.00000 112 D35 -0.01159 0.03897 0.000001000.00000 113 D36 -0.00912 0.01811 0.000001000.00000 114 D37 0.04333 -0.04943 0.000001000.00000 115 D38 0.05810 -0.05173 0.000001000.00000 116 D39 0.06057 -0.07259 0.000001000.00000 117 D40 0.04291 -0.03091 0.000001000.00000 118 D41 0.04554 -0.00878 0.000001000.00000 119 D42 0.06341 0.01390 0.000001000.00000 120 D43 0.05139 -0.01919 0.000001000.00000 121 D44 0.05402 0.00293 0.000001000.00000 122 D45 0.07189 0.02562 0.000001000.00000 123 D46 0.03619 -0.00363 0.000001000.00000 124 D47 0.03882 0.01849 0.000001000.00000 125 D48 0.05669 0.04118 0.000001000.00000 126 D49 -0.00751 -0.00925 0.000001000.00000 127 D50 -0.05310 0.02659 0.000001000.00000 128 D51 0.04586 -0.04288 0.000001000.00000 129 D52 0.00027 -0.00704 0.000001000.00000 130 D53 0.00027 -0.04889 0.000001000.00000 131 D54 -0.00577 -0.03963 0.000001000.00000 132 D55 -0.01425 -0.03596 0.000001000.00000 133 D56 -0.02218 0.00970 0.000001000.00000 134 D57 -0.02451 0.02755 0.000001000.00000 135 D58 -0.03696 0.03617 0.000001000.00000 136 D59 -0.00938 -0.01211 0.000001000.00000 137 D60 -0.01171 0.00574 0.000001000.00000 138 D61 -0.02416 0.01436 0.000001000.00000 139 D62 -0.02288 -0.01354 0.000001000.00000 140 D63 -0.02521 0.00431 0.000001000.00000 141 D64 -0.03766 0.01293 0.000001000.00000 142 D65 0.14517 -0.02555 0.000001000.00000 143 D66 -0.03597 0.05446 0.000001000.00000 144 D67 -0.01836 -0.00674 0.000001000.00000 145 D68 -0.15216 0.10889 0.000001000.00000 146 D69 -0.03041 0.10258 0.000001000.00000 147 D70 -0.01280 0.04138 0.000001000.00000 148 D71 -0.14660 0.15701 0.000001000.00000 149 D72 0.02982 0.02166 0.000001000.00000 150 D73 0.02481 -0.02194 0.000001000.00000 151 D74 -0.04036 -0.00345 0.000001000.00000 152 D75 0.02584 -0.11274 0.000001000.00000 153 D76 -0.15723 -0.00305 0.000001000.00000 154 D77 -0.06770 0.10035 0.000001000.00000 155 D78 -0.00149 -0.00895 0.000001000.00000 156 D79 -0.18456 0.10075 0.000001000.00000 157 D80 0.06031 -0.05722 0.000001000.00000 158 D81 0.12652 -0.16652 0.000001000.00000 159 D82 -0.05655 -0.05682 0.000001000.00000 160 D83 0.05337 -0.14325 0.000001000.00000 161 D84 -0.09099 0.01377 0.000001000.00000 162 D85 0.06840 -0.02589 0.000001000.00000 163 D86 0.06911 -0.06742 0.000001000.00000 164 D87 0.02030 0.02196 0.000001000.00000 165 D88 0.02101 -0.01958 0.000001000.00000 166 D89 0.20754 -0.07390 0.000001000.00000 167 D90 0.20826 -0.11543 0.000001000.00000 168 D91 -0.03130 -0.02814 0.000001000.00000 169 D92 -0.03187 0.00825 0.000001000.00000 RFO step: Lambda0=4.975147870D-05 Lambda=-3.88627203D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.03407844 RMS(Int)= 0.00407185 Iteration 2 RMS(Cart)= 0.00433920 RMS(Int)= 0.00033394 Iteration 3 RMS(Cart)= 0.00000908 RMS(Int)= 0.00033384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62279 -0.00139 0.00000 -0.00200 -0.00181 2.62098 R2 2.05403 0.00003 0.00000 0.00053 0.00053 2.05456 R3 2.85767 -0.00007 0.00000 0.00559 0.00566 2.86333 R4 4.52272 0.00071 0.00000 -0.10149 -0.10103 4.42169 R5 2.64331 -0.00171 0.00000 -0.00959 -0.00955 2.63376 R6 2.05463 0.00040 0.00000 -0.00003 -0.00003 2.05459 R7 2.86883 0.00062 0.00000 0.00454 0.00450 2.87333 R8 4.13390 0.00129 0.00000 0.01051 0.00969 4.14359 R9 2.65221 0.00084 0.00000 -0.00676 -0.00649 2.64571 R10 2.05313 -0.00015 0.00000 0.00026 0.00026 2.05339 R11 2.05313 0.00001 0.00000 0.00019 0.00019 2.05331 R12 2.06833 0.00045 0.00000 -0.00056 -0.00075 2.06758 R13 2.07359 0.00004 0.00000 0.00019 0.00019 2.07378 R14 2.93345 0.00076 0.00000 0.00590 0.00553 2.93898 R15 4.72353 -0.00186 0.00000 -0.25386 -0.25389 4.46965 R16 2.07714 -0.00011 0.00000 -0.00095 -0.00095 2.07619 R17 2.06782 0.00018 0.00000 0.00056 0.00056 2.06838 R18 2.82252 -0.00182 0.00000 -0.00505 -0.00506 2.81745 R19 2.62222 0.00085 0.00000 0.00860 0.00854 2.63076 R20 2.27223 -0.00080 0.00000 -0.00054 -0.00054 2.27169 R21 2.62954 0.00255 0.00000 0.00976 0.00990 2.63944 R22 2.04660 0.00084 0.00000 0.00485 0.00551 2.05211 R23 2.78348 -0.00096 0.00000 -0.00487 -0.00482 2.77866 R24 2.04402 -0.00045 0.00000 -0.00073 -0.00073 2.04329 R25 2.66285 0.00022 0.00000 -0.00484 -0.00489 2.65796 R26 2.27237 -0.00071 0.00000 -0.00124 -0.00124 2.27112 A1 2.08776 0.00008 0.00000 -0.00493 -0.00483 2.08293 A2 2.08070 -0.00048 0.00000 -0.00546 -0.00577 2.07493 A3 1.69604 0.00092 0.00000 0.02381 0.02378 1.71983 A4 2.04661 0.00026 0.00000 0.00024 0.00005 2.04666 A5 1.73883 -0.00056 0.00000 -0.01730 -0.01702 1.72180 A6 1.62189 -0.00001 0.00000 0.01945 0.01930 1.64119 A7 2.07071 -0.00011 0.00000 -0.00088 -0.00087 2.06983 A8 2.09472 -0.00024 0.00000 0.00558 0.00539 2.10011 A9 1.70266 0.00088 0.00000 0.01046 0.01048 1.71314 A10 2.01342 0.00034 0.00000 0.00744 0.00731 2.02074 A11 1.74092 -0.00022 0.00000 -0.00443 -0.00440 1.73653 A12 1.69790 -0.00068 0.00000 -0.03190 -0.03199 1.66591 A13 2.06660 0.00019 0.00000 0.00135 0.00117 2.06776 A14 2.08710 0.00034 0.00000 0.00128 0.00135 2.08845 A15 2.09801 -0.00060 0.00000 -0.00418 -0.00413 2.09389 A16 2.06954 0.00034 0.00000 -0.00184 -0.00188 2.06766 A17 2.10217 -0.00019 0.00000 -0.00014 -0.00019 2.10198 A18 2.09261 -0.00022 0.00000 -0.00166 -0.00176 2.09085 A19 1.92575 0.00039 0.00000 -0.00598 -0.00554 1.92021 A20 1.87052 0.00010 0.00000 0.00800 0.00757 1.87809 A21 1.97138 -0.00033 0.00000 -0.00779 -0.00752 1.96387 A22 1.84544 -0.00046 0.00000 0.00006 0.00049 1.84592 A23 1.93198 0.00024 0.00000 0.00497 0.00390 1.93588 A24 1.91345 0.00005 0.00000 0.00141 0.00179 1.91524 A25 1.77751 -0.00007 0.00000 0.02849 0.02743 1.80494 A26 1.96484 0.00018 0.00000 -0.00204 -0.00213 1.96271 A27 1.85921 0.00001 0.00000 0.00080 0.00093 1.86014 A28 1.93778 -0.00017 0.00000 0.00099 0.00092 1.93870 A29 1.91074 -0.00026 0.00000 -0.00213 -0.00195 1.90879 A30 1.93725 0.00026 0.00000 0.00268 0.00256 1.93980 A31 1.84851 -0.00005 0.00000 -0.00036 -0.00037 1.84813 A32 1.87907 0.00058 0.00000 0.00408 0.00399 1.88306 A33 2.26941 -0.00049 0.00000 0.00243 0.00247 2.27188 A34 2.13463 -0.00010 0.00000 -0.00659 -0.00656 2.12807 A35 1.78195 0.00052 0.00000 -0.01252 -0.01184 1.77010 A36 1.87058 0.00035 0.00000 0.02094 0.01986 1.89044 A37 1.60865 -0.00077 0.00000 -0.03028 -0.02978 1.57887 A38 1.86918 -0.00112 0.00000 -0.01376 -0.01382 1.85537 A39 2.04805 0.00039 0.00000 0.03302 0.03239 2.08044 A40 2.20202 0.00077 0.00000 -0.00409 -0.00347 2.19855 A41 1.84093 -0.00075 0.00000 -0.00619 -0.00713 1.83380 A42 1.59528 0.00076 0.00000 0.02265 0.02329 1.61857 A43 1.61256 -0.00020 0.00000 -0.00453 -0.00430 1.60826 A44 1.88144 0.00105 0.00000 0.01419 0.01399 1.89543 A45 2.22340 -0.00006 0.00000 -0.00055 -0.00026 2.22314 A46 2.11229 -0.00091 0.00000 -0.01788 -0.01800 2.09429 A47 1.87696 -0.00093 0.00000 -0.00846 -0.00842 1.86853 A48 2.29397 0.00013 0.00000 0.00015 0.00013 2.29411 A49 2.11224 0.00080 0.00000 0.00832 0.00830 2.12054 A50 1.90770 0.00041 0.00000 0.00237 0.00230 1.91000 A51 1.58251 0.00080 0.00000 0.07658 0.07692 1.65944 D1 -2.95667 0.00010 0.00000 -0.00007 0.00000 -2.95666 D2 -0.02272 -0.00032 0.00000 -0.02002 -0.02003 -0.04274 D3 0.58338 0.00045 0.00000 0.02821 0.02825 0.61163 D4 -2.76585 0.00003 0.00000 0.00827 0.00822 -2.75764 D5 -1.11717 0.00003 0.00000 -0.00713 -0.00680 -1.12397 D6 1.81678 -0.00040 0.00000 -0.02708 -0.02683 1.78995 D7 -0.68914 -0.00014 0.00000 -0.01588 -0.01610 -0.70524 D8 1.40528 -0.00035 0.00000 -0.01917 -0.01913 1.38615 D9 -2.87321 -0.00049 0.00000 -0.01864 -0.01858 -2.89179 D10 2.84164 0.00023 0.00000 0.01287 0.01263 2.85428 D11 -1.34712 0.00002 0.00000 0.00959 0.00961 -1.33751 D12 0.65757 -0.00012 0.00000 0.01012 0.01015 0.66773 D13 1.05443 0.00084 0.00000 0.02203 0.02157 1.07600 D14 -3.13434 0.00063 0.00000 0.01874 0.01855 -3.11579 D15 -1.12964 0.00049 0.00000 0.01927 0.01909 -1.11055 D16 0.78006 0.00018 0.00000 0.05136 0.05119 0.83125 D17 -1.12074 -0.00106 0.00000 0.03047 0.03048 -1.09026 D18 3.04826 -0.00018 0.00000 0.04719 0.04724 3.09550 D19 2.90548 0.00037 0.00000 0.04843 0.04820 2.95368 D20 1.00468 -0.00086 0.00000 0.02754 0.02749 1.03217 D21 -1.10951 0.00001 0.00000 0.04427 0.04426 -1.06525 D22 -1.31321 0.00055 0.00000 0.05038 0.04977 -1.26345 D23 3.06917 -0.00069 0.00000 0.02949 0.02906 3.09823 D24 0.95498 0.00019 0.00000 0.04622 0.04582 1.00080 D25 3.01552 -0.00031 0.00000 -0.02375 -0.02400 2.99152 D26 0.14016 0.00004 0.00000 -0.01673 -0.01677 0.12338 D27 -0.62263 -0.00023 0.00000 0.00520 0.00509 -0.61754 D28 2.78519 0.00012 0.00000 0.01222 0.01231 2.79750 D29 1.17440 -0.00056 0.00000 -0.02460 -0.02491 1.14950 D30 -1.70096 -0.00020 0.00000 -0.01759 -0.01768 -1.71864 D31 2.62793 0.00068 0.00000 -0.00004 -0.00083 2.62710 D32 -1.65402 0.00039 0.00000 0.00138 0.00106 -1.65296 D33 0.45519 0.00031 0.00000 0.00379 0.00378 0.45897 D34 -0.99470 0.00064 0.00000 0.02576 0.02527 -0.96943 D35 1.00654 0.00035 0.00000 0.02718 0.02715 1.03369 D36 3.11575 0.00027 0.00000 0.02959 0.02987 -3.13756 D37 0.82822 0.00013 0.00000 0.00596 0.00534 0.83356 D38 2.82946 -0.00017 0.00000 0.00738 0.00723 2.83668 D39 -1.34452 -0.00024 0.00000 0.00979 0.00995 -1.33457 D40 0.74484 0.00037 0.00000 0.05228 0.05214 0.79698 D41 -1.21677 0.00126 0.00000 0.06528 0.06550 -1.15127 D42 2.81428 0.00065 0.00000 0.07644 0.07636 2.89064 D43 -1.36511 0.00030 0.00000 0.05141 0.05127 -1.31384 D44 2.95646 0.00119 0.00000 0.06441 0.06463 3.02109 D45 0.70432 0.00058 0.00000 0.07557 0.07549 0.77982 D46 2.86920 0.00017 0.00000 0.05298 0.05257 2.92177 D47 0.90758 0.00106 0.00000 0.06598 0.06594 0.97352 D48 -1.34455 0.00045 0.00000 0.07715 0.07680 -1.26775 D49 0.08873 -0.00019 0.00000 -0.02363 -0.02351 0.06522 D50 -2.84638 0.00023 0.00000 -0.00398 -0.00380 -2.85019 D51 2.96238 -0.00040 0.00000 -0.02983 -0.02989 2.93249 D52 0.02727 0.00002 0.00000 -0.01018 -0.01019 0.01708 D53 -0.39356 -0.00017 0.00000 -0.03040 -0.03139 -0.42494 D54 -2.41060 -0.00022 0.00000 -0.03690 -0.03782 -2.44841 D55 1.80161 -0.00014 0.00000 -0.04124 -0.04231 1.75930 D56 0.16831 -0.00006 0.00000 0.00167 0.00195 0.17026 D57 -1.89607 -0.00001 0.00000 0.00335 0.00340 -1.89267 D58 2.35267 0.00006 0.00000 0.00350 0.00354 2.35621 D59 -2.00103 -0.00050 0.00000 0.01153 0.01183 -1.98920 D60 2.21777 -0.00045 0.00000 0.01321 0.01328 2.23105 D61 0.18333 -0.00039 0.00000 0.01337 0.01342 0.19675 D62 2.25292 -0.00011 0.00000 0.00771 0.00786 2.26078 D63 0.18853 -0.00006 0.00000 0.00939 0.00932 0.19785 D64 -1.84591 0.00000 0.00000 0.00955 0.00945 -1.83646 D65 -0.62691 -0.00032 0.00000 0.04314 0.04388 -0.58303 D66 -1.90096 0.00011 0.00000 0.01469 0.01521 -1.88575 D67 0.06170 0.00032 0.00000 0.02763 0.02734 0.08904 D68 2.65639 0.00061 0.00000 0.04710 0.04762 2.70401 D69 1.22822 0.00001 0.00000 0.00726 0.00759 1.23581 D70 -3.09231 0.00021 0.00000 0.02020 0.01973 -3.07259 D71 -0.49762 0.00051 0.00000 0.03967 0.04000 -0.45762 D72 -0.12532 -0.00027 0.00000 -0.02174 -0.02167 -0.14699 D73 3.02752 -0.00017 0.00000 -0.01508 -0.01488 3.01264 D74 0.23780 -0.00093 0.00000 -0.06110 -0.06138 0.17642 D75 1.92443 -0.00003 0.00000 -0.03398 -0.03393 1.89049 D76 -1.60242 0.00002 0.00000 -0.04931 -0.04927 -1.65169 D77 -1.66357 -0.00118 0.00000 -0.05000 -0.05034 -1.71390 D78 0.02306 -0.00029 0.00000 -0.02288 -0.02289 0.00017 D79 2.77940 -0.00023 0.00000 -0.03821 -0.03823 2.74117 D80 2.08720 -0.00127 0.00000 -0.08631 -0.08658 2.00062 D81 -2.50935 -0.00037 0.00000 -0.05918 -0.05913 -2.56849 D82 0.24699 -0.00031 0.00000 -0.07452 -0.07447 0.17251 D83 2.60575 0.00059 0.00000 -0.03311 -0.03387 2.57188 D84 -1.19913 0.00026 0.00000 -0.00910 -0.00914 -1.20827 D85 1.76428 -0.00020 0.00000 0.01366 0.01348 1.77776 D86 -1.38415 -0.00020 0.00000 0.01707 0.01684 -1.36731 D87 -0.09889 0.00021 0.00000 0.01071 0.01088 -0.08801 D88 3.03587 0.00021 0.00000 0.01412 0.01424 3.05011 D89 -2.88460 -0.00003 0.00000 0.02092 0.02092 -2.86368 D90 0.25015 -0.00003 0.00000 0.02433 0.02428 0.27444 D91 0.13972 -0.00003 0.00000 0.00657 0.00636 0.14608 D92 -2.99589 -0.00003 0.00000 0.00362 0.00343 -2.99246 Item Value Threshold Converged? Maximum Force 0.002548 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.179090 0.001800 NO RMS Displacement 0.035046 0.001200 NO Predicted change in Energy=-1.648975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360575 1.374803 0.174389 2 6 0 -1.370693 -1.349786 0.284372 3 6 0 -1.132994 -0.634796 1.456873 4 6 0 -1.088411 0.762896 1.388952 5 1 0 -1.163191 2.437515 0.057158 6 1 0 -1.265911 -2.431784 0.304422 7 1 0 -0.739274 -1.148690 2.329579 8 1 0 -0.645091 1.329194 2.203447 9 6 0 -2.309431 -0.795844 -0.775742 10 1 0 -2.005044 -1.147288 -1.766159 11 1 0 -3.302462 -1.227906 -0.598273 12 6 0 -2.398164 0.756461 -0.740442 13 1 0 -3.379904 1.056448 -0.348929 14 1 0 -2.335810 1.178484 -1.748423 15 6 0 1.496629 -1.027691 0.288918 16 6 0 0.474823 -0.827268 -0.778144 17 6 0 0.453060 0.543010 -1.047816 18 6 0 1.434694 1.207826 -0.178047 19 8 0 1.949859 0.226621 0.688080 20 1 0 0.296423 -1.621637 -1.496751 21 1 0 0.117388 1.028427 -1.953810 22 8 0 1.903854 -2.040620 0.792159 23 8 0 1.807398 2.349231 -0.126366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726827 0.000000 3 C 2.394795 1.393725 0.000000 4 C 1.386963 2.400668 1.400052 0.000000 5 H 1.087226 3.799781 3.376272 2.140938 0.000000 6 H 3.809983 1.087244 2.138919 3.378416 4.876655 7 H 3.376221 2.149883 1.086608 2.158897 4.266669 8 H 2.151993 3.374356 2.157007 1.086567 2.470498 9 C 2.552408 1.520502 2.528737 2.933677 3.530184 10 H 3.246847 2.155943 3.378025 3.800494 4.109017 11 H 3.337967 2.127358 3.046636 3.579718 4.294343 12 C 1.515208 2.557776 2.892134 2.499962 2.233219 13 H 2.110190 3.198119 3.342129 2.890907 2.643117 14 H 2.164909 3.384650 3.874102 3.401740 2.494056 15 C 3.734797 2.885360 2.904032 3.331473 4.374473 16 C 3.020781 2.192691 2.759967 3.109442 3.746949 17 C 2.339859 2.946774 3.190025 2.891768 2.724406 18 C 2.822343 3.824318 3.558264 3.003250 2.883828 19 O 3.541351 3.697851 3.291970 3.163842 3.870038 20 H 3.810119 2.454706 3.426512 3.991372 4.584957 21 H 2.614112 3.588837 3.995313 3.563498 2.769369 22 O 4.764792 3.384931 3.411837 4.143611 5.477288 23 O 3.328065 4.894048 4.478501 3.632955 2.977562 6 7 8 9 10 6 H 0.000000 7 H 2.454575 0.000000 8 H 4.258716 2.482878 0.000000 9 C 2.220808 3.497558 4.020122 0.000000 10 H 2.546282 4.286869 4.872393 1.094117 0.000000 11 H 2.532137 3.892110 4.631416 1.097398 1.747499 12 C 3.540994 3.975744 3.473869 1.555239 2.197931 13 H 4.130810 4.360041 3.750761 2.181528 2.958925 14 H 4.288693 4.959310 4.300991 2.201085 2.349241 15 C 3.098927 3.029554 3.715817 3.958958 4.061941 16 C 2.603186 3.351907 3.846352 2.784432 2.688555 17 C 3.692263 3.961099 3.520616 3.081869 3.068453 18 C 4.557719 4.070318 3.164136 4.288404 4.460994 19 O 4.189927 3.437649 3.200902 4.618416 4.853059 20 H 2.518224 3.992136 4.825487 2.827060 2.365236 21 H 4.357315 4.880690 4.237290 3.256572 3.045270 22 O 3.230837 3.185172 4.454717 4.664714 4.756314 23 O 5.699905 4.975204 3.533159 5.221252 5.426720 11 12 13 14 15 11 H 0.000000 12 C 2.185332 0.000000 13 H 2.299226 1.098675 0.000000 14 H 2.836895 1.094540 1.750316 0.000000 15 C 4.884513 4.405927 5.341447 4.868835 0.000000 16 C 3.802729 3.280803 4.311789 3.586661 1.490932 17 C 4.176384 2.875677 3.929844 2.944906 2.311492 18 C 5.343223 3.900105 4.820007 4.084561 2.284607 19 O 5.599752 4.607245 5.492756 5.020910 1.392137 20 H 3.730183 3.672622 4.690950 3.851320 2.232013 21 H 4.315541 2.806106 3.848049 2.466350 3.340623 22 O 5.449728 5.355360 6.229928 5.898469 1.202127 23 O 6.255340 4.538806 5.350600 4.600858 3.416525 16 17 18 19 20 16 C 0.000000 17 C 1.396731 0.000000 18 C 2.328750 1.470403 0.000000 19 O 2.331572 2.313837 1.406532 0.000000 20 H 1.085931 2.216252 3.322725 3.305056 0.000000 21 H 2.225659 1.081264 2.218291 3.313673 2.695144 22 O 2.445446 3.487901 3.422545 2.270095 2.828160 23 O 3.505812 2.438389 1.201826 2.277958 4.464169 21 22 23 21 H 0.000000 22 O 4.488971 0.000000 23 O 2.817838 4.485955 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 -1.241544 -1.318951 -0.496053 2 6 0 -1.353518 1.376540 -0.099349 3 6 0 -0.948334 0.900967 -1.345192 4 6 0 -0.853179 -0.483221 -1.532583 5 1 0 -1.014799 -2.380677 -0.554240 6 1 0 -1.292858 2.444592 0.094771 7 1 0 -0.475832 1.578121 -2.051535 8 1 0 -0.292793 -0.876612 -2.376288 9 6 0 -2.387255 0.614186 0.714365 10 1 0 -2.217712 0.777663 1.782832 11 1 0 -3.369537 1.052946 0.497814 12 6 0 -2.405573 -0.904815 0.381091 13 1 0 -3.320345 -1.144036 -0.178420 14 1 0 -2.445574 -1.508644 1.293125 15 6 0 1.505085 1.116025 0.193601 16 6 0 0.373197 0.697837 1.069287 17 6 0 0.377426 -0.698874 1.075372 18 6 0 1.482557 -1.168233 0.226566 19 8 0 2.055032 -0.031215 -0.371595 20 1 0 0.077377 1.338348 1.894807 21 1 0 -0.042645 -1.353260 1.826671 22 8 0 1.926059 2.213470 -0.058403 23 8 0 1.906601 -2.271906 0.010978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251136 0.8574525 0.6530782 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2753837472 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.33D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.008054 -0.000030 -0.006682 Ang= 1.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682247989 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001182879 0.001192863 -0.002685717 2 6 -0.000176283 -0.000434636 -0.003211184 3 6 -0.000895180 -0.000566801 0.002186852 4 6 -0.000207296 0.001546350 0.002041741 5 1 -0.000329802 -0.000039420 0.000009518 6 1 0.000760156 -0.000315706 0.000181832 7 1 -0.000358074 0.000157479 0.000199172 8 1 0.000262273 0.000019760 -0.000118691 9 6 0.000929341 0.000147578 0.001627063 10 1 -0.000039428 -0.000902839 -0.000868477 11 1 -0.000087860 0.000435704 0.000280801 12 6 0.000696655 -0.000204076 0.000435750 13 1 -0.000010924 0.000009875 -0.000139326 14 1 0.000379492 -0.000046596 0.000045774 15 6 -0.000575196 -0.002051374 -0.000856476 16 6 0.003937743 0.000388081 -0.001267516 17 6 -0.003565326 0.001052686 0.000520065 18 6 0.001481592 -0.001673509 0.000104842 19 8 0.000269060 -0.000045404 0.000636351 20 1 -0.000723078 0.001652021 0.001769960 21 1 -0.000501130 -0.000427209 -0.000367004 22 8 0.000123082 0.000091112 -0.000532678 23 8 -0.000186937 0.000014062 0.000007347 ------------------------------------------------------------------- Cartesian Forces: Max 0.003937743 RMS 0.001141089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002432367 RMS 0.000560590 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03116 -0.00062 0.00123 0.00499 0.01097 Eigenvalues --- 0.01170 0.01226 0.01594 0.01644 0.01995 Eigenvalues --- 0.02179 0.02281 0.02658 0.02673 0.03270 Eigenvalues --- 0.03485 0.03497 0.03753 0.03969 0.04040 Eigenvalues --- 0.04177 0.04569 0.04833 0.05501 0.05832 Eigenvalues --- 0.06398 0.06617 0.07283 0.08200 0.08783 Eigenvalues --- 0.10014 0.10254 0.11737 0.11827 0.12971 Eigenvalues --- 0.14029 0.15453 0.16655 0.18399 0.20027 Eigenvalues --- 0.20479 0.22480 0.22987 0.24840 0.25996 Eigenvalues --- 0.27777 0.28588 0.29667 0.30745 0.31570 Eigenvalues --- 0.31997 0.33230 0.33816 0.34098 0.34213 Eigenvalues --- 0.34802 0.34888 0.36349 0.36444 0.46488 Eigenvalues --- 0.52123 0.92944 0.943491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D28 D71 1 0.55372 0.52329 -0.15710 0.15527 0.15331 D4 D83 D90 D33 D27 1 -0.14470 -0.13919 -0.11951 -0.11895 0.11828 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05805 -0.08659 -0.00038 -0.03116 2 R2 0.00257 0.00179 -0.00165 -0.00062 3 R3 0.01354 0.00877 -0.00078 0.00123 4 R4 -0.47414 0.55372 -0.00095 0.00499 5 R5 0.05271 -0.06257 -0.00037 0.01097 6 R6 0.00256 0.00079 -0.00054 0.01170 7 R7 0.02214 -0.02683 -0.00016 0.01226 8 R8 -0.43685 0.52329 -0.00043 0.01594 9 R9 -0.04179 0.07166 -0.00103 0.01644 10 R10 -0.00023 0.00130 -0.00057 0.01995 11 R11 -0.00021 0.00044 0.00035 0.02179 12 R12 -0.00701 0.00441 0.00021 0.02281 13 R13 -0.00176 0.00049 -0.00002 0.02658 14 R14 0.00673 0.01013 0.00008 0.02673 15 R15 0.06644 0.03649 0.00040 0.03270 16 R16 -0.00205 -0.00083 -0.00007 0.03485 17 R17 0.00070 0.00158 0.00007 0.03497 18 R18 0.01366 -0.03131 0.00022 0.03753 19 R19 0.00805 0.01176 0.00065 0.03969 20 R20 -0.00200 0.00159 -0.00023 0.04040 21 R21 0.06247 -0.09451 0.00025 0.04177 22 R22 0.01773 -0.00737 -0.00066 0.04569 23 R23 0.01815 -0.02171 0.00026 0.04833 24 R24 0.00692 -0.00141 0.00223 0.05501 25 R25 -0.00057 0.00608 -0.00046 0.05832 26 R26 -0.00188 -0.00109 0.00010 0.06398 27 A1 -0.02750 -0.00395 0.00073 0.06617 28 A2 -0.01768 0.04329 -0.00040 0.07283 29 A3 0.01390 -0.01025 -0.00068 0.08200 30 A4 -0.01444 -0.00008 0.00000 0.08783 31 A5 0.05001 -0.00112 -0.00044 0.10014 32 A6 0.07991 -0.08273 -0.00045 0.10254 33 A7 -0.02148 0.00223 0.00166 0.11737 34 A8 -0.02882 0.04468 -0.00171 0.11827 35 A9 0.02184 -0.01037 0.00066 0.12971 36 A10 -0.00807 0.01110 -0.00079 0.14029 37 A11 0.03511 -0.04729 0.00155 0.15453 38 A12 0.07272 -0.07098 -0.00116 0.16655 39 A13 -0.02092 0.02166 -0.00058 0.18399 40 A14 0.01135 -0.00306 -0.00006 0.20027 41 A15 0.02314 -0.02671 -0.00211 0.20479 42 A16 -0.01798 -0.00082 -0.00029 0.22480 43 A17 0.00787 0.00895 0.00066 0.22987 44 A18 0.02029 -0.01504 0.00000 0.24840 45 A19 0.00058 0.01376 -0.00221 0.25996 46 A20 -0.00167 -0.01412 -0.00219 0.27777 47 A21 -0.00500 -0.00144 0.00063 0.28588 48 A22 0.01322 -0.00098 0.00080 0.29667 49 A23 -0.01028 0.00985 0.00083 0.30745 50 A24 0.00462 -0.00794 0.00098 0.31570 51 A25 -0.06896 0.09529 0.00002 0.31997 52 A26 -0.03075 0.01779 0.00017 0.33230 53 A27 0.01497 -0.01479 0.00010 0.33816 54 A28 -0.00058 0.00475 -0.00015 0.34098 55 A29 0.00598 -0.01535 0.00054 0.34213 56 A30 0.01083 0.00758 0.00044 0.34802 57 A31 0.00193 -0.00280 -0.00049 0.34888 58 A32 0.00683 -0.01762 0.00006 0.36349 59 A33 -0.00576 0.00780 -0.00003 0.36444 60 A34 -0.00094 0.01063 0.00246 0.46488 61 A35 0.02867 -0.08300 0.00186 0.52123 62 A36 0.00677 -0.02979 -0.00007 0.92944 63 A37 0.09743 -0.01840 0.00006 0.94349 64 A38 -0.01131 0.02122 0.000001000.00000 65 A39 -0.01334 0.05594 0.000001000.00000 66 A40 -0.05423 -0.00334 0.000001000.00000 67 A41 0.02940 -0.01594 0.000001000.00000 68 A42 0.05083 -0.10605 0.000001000.00000 69 A43 0.09367 0.01061 0.000001000.00000 70 A44 -0.00580 0.02420 0.000001000.00000 71 A45 -0.06663 -0.00236 0.000001000.00000 72 A46 0.00299 0.01881 0.000001000.00000 73 A47 0.00315 -0.02097 0.000001000.00000 74 A48 -0.00732 0.00242 0.000001000.00000 75 A49 0.00417 0.01843 0.000001000.00000 76 A50 0.01320 -0.00246 0.000001000.00000 77 A51 -0.03154 0.01512 0.000001000.00000 78 D1 -0.04159 -0.00760 0.000001000.00000 79 D2 0.01134 -0.04374 0.000001000.00000 80 D3 0.11516 -0.10856 0.000001000.00000 81 D4 0.16808 -0.14470 0.000001000.00000 82 D5 0.01802 -0.01651 0.000001000.00000 83 D6 0.07095 -0.05266 0.000001000.00000 84 D7 -0.09306 0.09418 0.000001000.00000 85 D8 -0.09386 0.07609 0.000001000.00000 86 D9 -0.08343 0.06685 0.000001000.00000 87 D10 0.06361 -0.00347 0.000001000.00000 88 D11 0.06281 -0.02156 0.000001000.00000 89 D12 0.07323 -0.03080 0.000001000.00000 90 D13 -0.03404 0.04262 0.000001000.00000 91 D14 -0.03484 0.02453 0.000001000.00000 92 D15 -0.02442 0.01529 0.000001000.00000 93 D16 0.04540 -0.01573 0.000001000.00000 94 D17 0.03162 -0.00641 0.000001000.00000 95 D18 0.01778 -0.01856 0.000001000.00000 96 D19 0.03389 -0.02294 0.000001000.00000 97 D20 0.02010 -0.01362 0.000001000.00000 98 D21 0.00626 -0.02577 0.000001000.00000 99 D22 0.04408 -0.04066 0.000001000.00000 100 D23 0.03029 -0.03134 0.000001000.00000 101 D24 0.01645 -0.04349 0.000001000.00000 102 D25 0.02473 -0.02210 0.000001000.00000 103 D26 -0.03367 0.01489 0.000001000.00000 104 D27 -0.11587 0.11828 0.000001000.00000 105 D28 -0.17427 0.15527 0.000001000.00000 106 D29 -0.02340 0.03921 0.000001000.00000 107 D30 -0.08180 0.07619 0.000001000.00000 108 D31 0.10729 -0.09686 0.000001000.00000 109 D32 0.12232 -0.09863 0.000001000.00000 110 D33 0.12385 -0.11895 0.000001000.00000 111 D34 -0.03278 0.03715 0.000001000.00000 112 D35 -0.01775 0.03538 0.000001000.00000 113 D36 -0.01622 0.01505 0.000001000.00000 114 D37 0.04293 -0.05079 0.000001000.00000 115 D38 0.05796 -0.05256 0.000001000.00000 116 D39 0.05949 -0.07289 0.000001000.00000 117 D40 0.03475 -0.04104 0.000001000.00000 118 D41 0.03244 -0.01799 0.000001000.00000 119 D42 0.04781 0.00165 0.000001000.00000 120 D43 0.04175 -0.02782 0.000001000.00000 121 D44 0.03944 -0.00478 0.000001000.00000 122 D45 0.05481 0.01487 0.000001000.00000 123 D46 0.02601 -0.01325 0.000001000.00000 124 D47 0.02369 0.00979 0.000001000.00000 125 D48 0.03907 0.02944 0.000001000.00000 126 D49 -0.00389 -0.00479 0.000001000.00000 127 D50 -0.05485 0.02791 0.000001000.00000 128 D51 0.05277 -0.03806 0.000001000.00000 129 D52 0.00181 -0.00535 0.000001000.00000 130 D53 0.00610 -0.04447 0.000001000.00000 131 D54 0.00060 -0.03414 0.000001000.00000 132 D55 -0.00727 -0.02932 0.000001000.00000 133 D56 -0.02372 0.00991 0.000001000.00000 134 D57 -0.02726 0.02741 0.000001000.00000 135 D58 -0.03960 0.03573 0.000001000.00000 136 D59 -0.01305 -0.01447 0.000001000.00000 137 D60 -0.01658 0.00303 0.000001000.00000 138 D61 -0.02893 0.01134 0.000001000.00000 139 D62 -0.02594 -0.01429 0.000001000.00000 140 D63 -0.02947 0.00321 0.000001000.00000 141 D64 -0.04182 0.01153 0.000001000.00000 142 D65 0.13690 -0.02977 0.000001000.00000 143 D66 -0.04059 0.05049 0.000001000.00000 144 D67 -0.02546 -0.00846 0.000001000.00000 145 D68 -0.16854 0.10573 0.000001000.00000 146 D69 -0.03275 0.09808 0.000001000.00000 147 D70 -0.01761 0.03912 0.000001000.00000 148 D71 -0.16070 0.15331 0.000001000.00000 149 D72 0.03600 0.02420 0.000001000.00000 150 D73 0.02901 -0.01864 0.000001000.00000 151 D74 -0.03125 0.00952 0.000001000.00000 152 D75 0.03408 -0.10571 0.000001000.00000 153 D76 -0.15075 0.01009 0.000001000.00000 154 D77 -0.06153 0.10656 0.000001000.00000 155 D78 0.00380 -0.00866 0.000001000.00000 156 D79 -0.18103 0.10713 0.000001000.00000 157 D80 0.07666 -0.04188 0.000001000.00000 158 D81 0.14199 -0.15710 0.000001000.00000 159 D82 -0.04284 -0.04130 0.000001000.00000 160 D83 0.06052 -0.13919 0.000001000.00000 161 D84 -0.09541 0.01301 0.000001000.00000 162 D85 0.06770 -0.02963 0.000001000.00000 163 D86 0.06818 -0.07174 0.000001000.00000 164 D87 0.01862 0.02252 0.000001000.00000 165 D88 0.01911 -0.01959 0.000001000.00000 166 D89 0.20602 -0.07740 0.000001000.00000 167 D90 0.20650 -0.11951 0.000001000.00000 168 D91 -0.03387 -0.02969 0.000001000.00000 169 D92 -0.03427 0.00736 0.000001000.00000 RFO step: Lambda0=4.697690121D-06 Lambda=-2.32403546D-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)= 0.06435299 RMS(Int)= 0.00267099 Iteration 2 RMS(Cart)= 0.00344426 RMS(Int)= 0.00109470 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00109469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62098 0.00161 0.00000 0.00893 0.00884 2.62982 R2 2.05456 -0.00010 0.00000 0.00029 0.00029 2.05485 R3 2.86333 -0.00100 0.00000 0.00318 0.00362 2.86695 R4 4.42169 0.00038 0.00000 -0.16913 -0.16876 4.25294 R5 2.63376 0.00243 0.00000 0.00894 0.00881 2.64257 R6 2.05459 0.00039 0.00000 -0.00021 -0.00021 2.05438 R7 2.87333 -0.00075 0.00000 -0.01011 -0.01025 2.86309 R8 4.14359 0.00078 0.00000 0.15489 0.15252 4.29610 R9 2.64571 0.00152 0.00000 0.00308 0.00287 2.64858 R10 2.05339 -0.00005 0.00000 0.00063 0.00063 2.05402 R11 2.05331 0.00002 0.00000 -0.00017 -0.00017 2.05315 R12 2.06758 0.00069 0.00000 0.00059 0.00110 2.06868 R13 2.07378 -0.00005 0.00000 0.00051 0.00051 2.07430 R14 2.93898 -0.00008 0.00000 -0.00113 -0.00077 2.93821 R15 4.46965 -0.00075 0.00000 -0.07938 -0.07813 4.39152 R16 2.07619 -0.00004 0.00000 -0.00083 -0.00083 2.07537 R17 2.06838 -0.00003 0.00000 0.00041 0.00041 2.06879 R18 2.81745 -0.00106 0.00000 -0.02266 -0.02243 2.79503 R19 2.63076 0.00010 0.00000 0.00857 0.00780 2.63856 R20 2.27169 -0.00026 0.00000 -0.00085 -0.00085 2.27084 R21 2.63944 -0.00021 0.00000 -0.00389 -0.00303 2.63641 R22 2.05211 -0.00215 0.00000 -0.00383 -0.00309 2.04902 R23 2.77866 0.00071 0.00000 0.01481 0.01518 2.79384 R24 2.04329 0.00027 0.00000 0.00064 0.00064 2.04393 R25 2.65796 0.00058 0.00000 -0.01310 -0.01393 2.64403 R26 2.27112 -0.00004 0.00000 0.00084 0.00084 2.27196 A1 2.08293 -0.00028 0.00000 -0.00523 -0.00568 2.07724 A2 2.07493 0.00003 0.00000 0.00035 0.00033 2.07526 A3 1.71983 0.00049 0.00000 0.00896 0.00975 1.72958 A4 2.04666 0.00020 0.00000 -0.00684 -0.00667 2.03999 A5 1.72180 0.00040 0.00000 -0.00789 -0.00687 1.71493 A6 1.64119 -0.00079 0.00000 0.02726 0.02509 1.66628 A7 2.06983 0.00005 0.00000 0.00587 0.00508 2.07491 A8 2.10011 -0.00048 0.00000 0.00157 0.00134 2.10146 A9 1.71314 0.00097 0.00000 -0.00805 -0.00649 1.70664 A10 2.02074 0.00025 0.00000 0.01052 0.01098 2.03172 A11 1.73653 -0.00031 0.00000 -0.01066 -0.01038 1.72614 A12 1.66591 -0.00030 0.00000 -0.02118 -0.02370 1.64221 A13 2.06776 -0.00043 0.00000 0.00469 0.00456 2.07232 A14 2.08845 0.00038 0.00000 -0.00150 -0.00148 2.08697 A15 2.09389 0.00002 0.00000 -0.00094 -0.00105 2.09284 A16 2.06766 -0.00041 0.00000 -0.00721 -0.00725 2.06041 A17 2.10198 0.00018 0.00000 0.00061 0.00061 2.10259 A18 2.09085 0.00018 0.00000 0.00265 0.00241 2.09326 A19 1.92021 -0.00006 0.00000 0.00230 0.00262 1.92284 A20 1.87809 -0.00007 0.00000 -0.00203 -0.00252 1.87557 A21 1.96387 0.00055 0.00000 -0.00055 -0.00036 1.96351 A22 1.84592 -0.00002 0.00000 0.00075 0.00198 1.84791 A23 1.93588 -0.00026 0.00000 0.00083 -0.00074 1.93514 A24 1.91524 -0.00017 0.00000 -0.00134 -0.00092 1.91432 A25 1.80494 -0.00008 0.00000 0.01973 0.01591 1.82086 A26 1.96271 0.00034 0.00000 0.00645 0.00566 1.96836 A27 1.86014 -0.00026 0.00000 -0.00470 -0.00418 1.85596 A28 1.93870 -0.00002 0.00000 -0.00027 -0.00029 1.93841 A29 1.90879 0.00008 0.00000 -0.00032 0.00005 1.90885 A30 1.93980 -0.00027 0.00000 -0.00136 -0.00125 1.93855 A31 1.84813 0.00011 0.00000 -0.00036 -0.00049 1.84764 A32 1.88306 -0.00017 0.00000 -0.01292 -0.01253 1.87053 A33 2.27188 -0.00012 0.00000 0.01246 0.01227 2.28415 A34 2.12807 0.00029 0.00000 0.00056 0.00035 2.12842 A35 1.77010 0.00021 0.00000 -0.04507 -0.04345 1.72666 A36 1.89044 -0.00093 0.00000 -0.04304 -0.04453 1.84591 A37 1.57887 0.00025 0.00000 -0.00208 -0.00259 1.57627 A38 1.85537 0.00135 0.00000 0.03125 0.03090 1.88627 A39 2.08044 -0.00109 0.00000 0.02322 0.02171 2.10215 A40 2.19855 -0.00007 0.00000 -0.00468 -0.00653 2.19202 A41 1.83380 0.00123 0.00000 0.05930 0.05754 1.89134 A42 1.61857 0.00083 0.00000 0.05511 0.05737 1.67594 A43 1.60826 -0.00096 0.00000 -0.04975 -0.04942 1.55884 A44 1.89543 -0.00129 0.00000 -0.03102 -0.03189 1.86354 A45 2.22314 -0.00011 0.00000 -0.00897 -0.00901 2.21413 A46 2.09429 0.00107 0.00000 0.01909 0.01848 2.11276 A47 1.86853 0.00050 0.00000 0.01231 0.01292 1.88145 A48 2.29411 -0.00038 0.00000 -0.01173 -0.01205 2.28206 A49 2.12054 -0.00012 0.00000 -0.00056 -0.00088 2.11966 A50 1.91000 -0.00042 0.00000 -0.00027 -0.00077 1.90923 A51 1.65944 0.00030 0.00000 0.08813 0.08433 1.74377 D1 -2.95666 0.00005 0.00000 -0.01550 -0.01514 -2.97180 D2 -0.04274 -0.00019 0.00000 -0.03467 -0.03476 -0.07751 D3 0.61163 0.00011 0.00000 0.01627 0.01623 0.62786 D4 -2.75764 -0.00013 0.00000 -0.00290 -0.00340 -2.76103 D5 -1.12397 0.00075 0.00000 -0.02089 -0.01901 -1.14298 D6 1.78995 0.00051 0.00000 -0.04006 -0.03863 1.75132 D7 -0.70524 -0.00027 0.00000 0.01827 0.01802 -0.68722 D8 1.38615 -0.00014 0.00000 0.01857 0.01865 1.40481 D9 -2.89179 -0.00016 0.00000 0.01536 0.01557 -2.87622 D10 2.85428 -0.00009 0.00000 0.04904 0.04854 2.90281 D11 -1.33751 0.00004 0.00000 0.04935 0.04916 -1.28835 D12 0.66773 0.00001 0.00000 0.04613 0.04608 0.71381 D13 1.07600 -0.00016 0.00000 0.04451 0.04410 1.12010 D14 -3.11579 -0.00003 0.00000 0.04481 0.04473 -3.07106 D15 -1.11055 -0.00006 0.00000 0.04160 0.04165 -1.06890 D16 0.83125 0.00006 0.00000 0.08314 0.08526 0.91652 D17 -1.09026 0.00097 0.00000 0.08997 0.08822 -1.00204 D18 3.09550 -0.00009 0.00000 0.07073 0.07096 -3.11672 D19 2.95368 0.00001 0.00000 0.07796 0.08006 3.03375 D20 1.03217 0.00092 0.00000 0.08480 0.08302 1.11519 D21 -1.06525 -0.00014 0.00000 0.06555 0.06576 -0.99949 D22 -1.26345 0.00011 0.00000 0.07543 0.07739 -1.18606 D23 3.09823 0.00103 0.00000 0.08227 0.08034 -3.10462 D24 1.00080 -0.00003 0.00000 0.06302 0.06308 1.06388 D25 2.99152 0.00001 0.00000 -0.03136 -0.03230 2.95922 D26 0.12338 0.00012 0.00000 -0.04034 -0.04050 0.08288 D27 -0.61754 -0.00036 0.00000 0.01407 0.01417 -0.60337 D28 2.79750 -0.00025 0.00000 0.00509 0.00597 2.80347 D29 1.14950 -0.00023 0.00000 -0.01570 -0.01763 1.13187 D30 -1.71864 -0.00012 0.00000 -0.02468 -0.02583 -1.74447 D31 2.62710 0.00071 0.00000 0.02454 0.02246 2.64956 D32 -1.65296 0.00061 0.00000 0.02551 0.02478 -1.62818 D33 0.45897 0.00070 0.00000 0.02213 0.02171 0.48068 D34 -0.96943 0.00031 0.00000 0.06764 0.06639 -0.90304 D35 1.03369 0.00021 0.00000 0.06862 0.06871 1.10240 D36 -3.13756 0.00030 0.00000 0.06524 0.06565 -3.07192 D37 0.83356 -0.00014 0.00000 0.04684 0.04445 0.87801 D38 2.83668 -0.00024 0.00000 0.04781 0.04677 2.88346 D39 -1.33457 -0.00016 0.00000 0.04443 0.04371 -1.29087 D40 0.79698 0.00136 0.00000 0.09319 0.09352 0.89050 D41 -1.15127 0.00009 0.00000 0.09317 0.09121 -1.06006 D42 2.89064 0.00032 0.00000 0.11090 0.11025 3.00089 D43 -1.31384 0.00111 0.00000 0.09214 0.09269 -1.22116 D44 3.02109 -0.00015 0.00000 0.09213 0.09038 3.11147 D45 0.77982 0.00007 0.00000 0.10985 0.10942 0.88923 D46 2.92177 0.00099 0.00000 0.08838 0.08860 3.01037 D47 0.97352 -0.00028 0.00000 0.08836 0.08629 1.05981 D48 -1.26775 -0.00005 0.00000 0.10609 0.10532 -1.16243 D49 0.06522 0.00014 0.00000 -0.03545 -0.03510 0.03012 D50 -2.85019 0.00038 0.00000 -0.01614 -0.01535 -2.86554 D51 2.93249 0.00009 0.00000 -0.02652 -0.02694 2.90555 D52 0.01708 0.00033 0.00000 -0.00721 -0.00719 0.00989 D53 -0.42494 -0.00047 0.00000 -0.10317 -0.10466 -0.52960 D54 -2.44841 -0.00034 0.00000 -0.10234 -0.10407 -2.55249 D55 1.75930 0.00001 0.00000 -0.10162 -0.10375 1.65555 D56 0.17026 -0.00029 0.00000 -0.03560 -0.03519 0.13507 D57 -1.89267 -0.00023 0.00000 -0.03353 -0.03352 -1.92620 D58 2.35621 -0.00026 0.00000 -0.03209 -0.03222 2.32399 D59 -1.98920 -0.00042 0.00000 -0.03883 -0.03781 -2.02701 D60 2.23105 -0.00036 0.00000 -0.03676 -0.03614 2.19492 D61 0.19675 -0.00039 0.00000 -0.03532 -0.03483 0.16192 D62 2.26078 -0.00013 0.00000 -0.03944 -0.03924 2.22155 D63 0.19785 -0.00007 0.00000 -0.03736 -0.03757 0.16028 D64 -1.83646 -0.00010 0.00000 -0.03593 -0.03626 -1.87272 D65 -0.58303 0.00013 0.00000 0.13676 0.13971 -0.44332 D66 -1.88575 0.00019 0.00000 0.02507 0.02631 -1.85945 D67 0.08904 -0.00028 0.00000 -0.02962 -0.03019 0.05885 D68 2.70401 0.00008 0.00000 0.04771 0.04999 2.75399 D69 1.23581 0.00040 0.00000 0.03138 0.03194 1.26775 D70 -3.07259 -0.00007 0.00000 -0.02332 -0.02455 -3.09714 D71 -0.45762 0.00028 0.00000 0.05401 0.05563 -0.40199 D72 -0.14699 0.00000 0.00000 0.00889 0.00930 -0.13769 D73 3.01264 -0.00018 0.00000 0.00303 0.00409 3.01673 D74 0.17642 -0.00001 0.00000 -0.09052 -0.09096 0.08546 D75 1.89049 0.00096 0.00000 -0.01722 -0.01697 1.87352 D76 -1.65169 0.00027 0.00000 -0.07027 -0.06897 -1.72066 D77 -1.71390 -0.00046 0.00000 -0.03539 -0.03631 -1.75022 D78 0.00017 0.00051 0.00000 0.03791 0.03767 0.03785 D79 2.74117 -0.00018 0.00000 -0.01515 -0.01433 2.72685 D80 2.00062 -0.00049 0.00000 -0.13176 -0.13377 1.86685 D81 -2.56849 0.00048 0.00000 -0.05846 -0.05979 -2.62827 D82 0.17251 -0.00021 0.00000 -0.11151 -0.11178 0.06073 D83 2.57188 0.00017 0.00000 -0.12239 -0.12432 2.44756 D84 -1.20827 0.00096 0.00000 -0.01435 -0.01487 -1.22314 D85 1.77776 0.00086 0.00000 0.04385 0.04227 1.82003 D86 -1.36731 0.00085 0.00000 0.05458 0.05283 -1.31448 D87 -0.08801 -0.00057 0.00000 -0.03484 -0.03395 -0.12196 D88 3.05011 -0.00057 0.00000 -0.02410 -0.02338 3.02672 D89 -2.86368 0.00033 0.00000 0.02001 0.02084 -2.84284 D90 0.27444 0.00032 0.00000 0.03075 0.03141 0.30584 D91 0.14608 0.00038 0.00000 0.01643 0.01596 0.16204 D92 -2.99246 0.00038 0.00000 0.00702 0.00661 -2.98585 Item Value Threshold Converged? Maximum Force 0.002432 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.300371 0.001800 NO RMS Displacement 0.064109 0.001200 NO Predicted change in Energy=-1.496849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356956 1.371534 0.125583 2 6 0 -1.379250 -1.349558 0.326456 3 6 0 -1.129880 -0.593296 1.475963 4 6 0 -1.099643 0.803926 1.369883 5 1 0 -1.182562 2.435589 -0.015011 6 1 0 -1.235000 -2.426394 0.364798 7 1 0 -0.724288 -1.078654 2.359910 8 1 0 -0.662619 1.398856 2.167069 9 6 0 -2.322276 -0.833591 -0.741226 10 1 0 -2.041620 -1.236675 -1.719551 11 1 0 -3.319009 -1.238907 -0.524149 12 6 0 -2.385409 0.719494 -0.779289 13 1 0 -3.368325 1.052975 -0.420418 14 1 0 -2.299293 1.091884 -1.805158 15 6 0 1.503911 -1.075524 0.216107 16 6 0 0.496507 -0.784249 -0.826931 17 6 0 0.435344 0.599329 -0.995295 18 6 0 1.447922 1.184375 -0.090760 19 8 0 1.963570 0.151163 0.699328 20 1 0 0.260581 -1.523230 -1.584521 21 1 0 0.098595 1.131678 -1.874537 22 8 0 1.908263 -2.121213 0.648614 23 8 0 1.828609 2.318092 0.032584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728587 0.000000 3 C 2.394921 1.398386 0.000000 4 C 1.391643 2.409235 1.401569 0.000000 5 H 1.087379 3.805604 3.376377 2.141759 0.000000 6 H 3.807408 1.087131 2.146157 3.385777 4.877077 7 H 3.375782 2.153438 1.086940 2.159896 4.266166 8 H 2.156505 3.384552 2.159775 1.086479 2.471160 9 C 2.558471 1.515080 2.528929 2.938210 3.537495 10 H 3.267421 2.153514 3.384747 3.820468 4.138714 11 H 3.329595 2.120952 3.034724 3.561756 4.280835 12 C 1.517124 2.552646 2.895848 2.505846 2.230682 13 H 2.108365 3.207243 3.364091 2.900711 2.617926 14 H 2.166556 3.369109 3.869511 3.406313 2.501451 15 C 3.765747 2.898256 2.959161 3.412042 4.427016 16 C 2.998335 2.273399 2.825760 3.145790 3.721000 17 C 2.250557 2.972867 3.159018 2.827033 2.636366 18 C 2.819428 3.819396 3.501399 2.961133 2.913884 19 O 3.583905 3.683157 3.275181 3.202970 3.953103 20 H 3.731025 2.524093 3.487796 3.999297 4.496473 21 H 2.485285 3.631106 3.963652 3.474113 2.607563 22 O 4.809833 3.392194 3.499907 4.257249 5.545993 23 O 3.324522 4.881432 4.394562 3.557489 3.013838 6 7 8 9 10 6 H 0.000000 7 H 2.461240 0.000000 8 H 4.267123 2.485769 0.000000 9 C 2.223169 3.497237 4.024483 0.000000 10 H 2.531912 4.289794 4.894229 1.094698 0.000000 11 H 2.558016 3.882789 4.610516 1.097671 1.749490 12 C 3.539631 3.980858 3.480024 1.554833 2.197471 13 H 4.156158 4.389191 3.759731 2.180887 2.947947 14 H 4.268455 4.953753 4.307148 2.199985 2.344336 15 C 3.057546 3.092050 3.823959 3.951548 4.042713 16 C 2.667391 3.425343 3.882468 2.820517 2.728286 17 C 3.714149 3.926548 3.441702 3.118057 3.167145 18 C 4.521421 3.980650 3.098092 4.325469 4.548773 19 O 4.121475 3.390363 3.256972 4.627463 4.880431 20 H 2.617692 4.089762 4.844101 2.803195 2.323892 21 H 4.410552 4.846983 4.121336 3.317724 3.195878 22 O 3.170771 3.308442 4.615845 4.635417 4.689582 23 O 5.657403 4.844751 3.406940 5.268940 5.539405 11 12 13 14 15 11 H 0.000000 12 C 2.184500 0.000000 13 H 2.294758 1.098237 0.000000 14 H 2.848402 1.094759 1.749814 0.000000 15 C 4.882134 4.397694 5.354845 4.821570 0.000000 16 C 3.854420 3.250992 4.298555 3.506180 1.479065 17 C 4.206692 2.831562 3.873523 2.894258 2.326900 18 C 5.365049 3.922322 4.829304 4.121812 2.281325 19 O 5.597752 4.628490 5.522336 5.032833 1.396263 20 H 3.744155 3.560825 4.600101 3.666123 2.233511 21 H 4.373013 2.745858 3.760345 2.399222 3.349246 22 O 5.429384 5.342671 6.249855 5.835111 1.201677 23 O 6.281733 4.579585 5.367854 4.681929 3.414051 16 17 18 19 20 16 C 0.000000 17 C 1.395126 0.000000 18 C 2.307080 1.478437 0.000000 19 O 2.314463 2.325527 1.399163 0.000000 20 H 1.084295 2.209749 3.312435 3.304502 0.000000 21 H 2.219592 1.081601 2.237258 3.326307 2.675610 22 O 2.440852 3.503324 3.418405 2.273615 2.838896 23 O 3.483932 2.439645 1.202270 2.271199 4.453032 21 22 23 21 H 0.000000 22 O 4.496942 0.000000 23 O 2.835073 4.482551 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 -1.266737 -1.343480 -0.367418 2 6 0 -1.339728 1.380480 -0.226344 3 6 0 -0.931370 0.780590 -1.421694 4 6 0 -0.875607 -0.618256 -1.488907 5 1 0 -1.081373 -2.414616 -0.340916 6 1 0 -1.221750 2.455015 -0.110981 7 1 0 -0.434734 1.379903 -2.180387 8 1 0 -0.328441 -1.100996 -2.293896 9 6 0 -2.391121 0.720868 0.642535 10 1 0 -2.242975 0.998758 1.690959 11 1 0 -3.364831 1.138680 0.355829 12 6 0 -2.415396 -0.824960 0.477203 13 1 0 -3.337675 -1.121504 -0.040085 14 1 0 -2.444588 -1.324523 1.450898 15 6 0 1.515003 1.129087 0.206324 16 6 0 0.396517 0.694687 1.071147 17 6 0 0.353633 -0.699693 1.055588 18 6 0 1.484646 -1.152008 0.217734 19 8 0 2.063878 -0.020082 -0.366125 20 1 0 0.049710 1.327758 1.880247 21 1 0 -0.072826 -1.344181 1.812311 22 8 0 1.939914 2.226291 -0.037851 23 8 0 1.908762 -2.255981 0.001353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2275471 0.8537709 0.6503186 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.7836963322 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.32D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.019789 0.000203 0.003350 Ang= 2.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682734887 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281632 0.000189428 -0.000729994 2 6 0.002285535 0.002853321 0.003389739 3 6 -0.001195851 -0.003833355 -0.002776174 4 6 -0.001162962 -0.001033528 -0.000231876 5 1 -0.000291579 0.000070193 0.000010175 6 1 0.000193350 -0.000177853 0.000347141 7 1 -0.000346422 0.000213093 0.000013410 8 1 -0.000104213 0.000058903 -0.000003298 9 6 0.001256609 0.000143106 0.000549726 10 1 -0.000660468 -0.000987635 -0.000250921 11 1 -0.000199624 0.000309373 -0.000111082 12 6 -0.000211167 0.001057533 0.001381403 13 1 -0.000226409 -0.000050930 -0.000445902 14 1 0.000563833 0.000251575 0.000007872 15 6 -0.000149957 0.000174248 -0.001674423 16 6 -0.004733630 -0.001860171 -0.004242251 17 6 0.001850230 -0.001233213 0.003095141 18 6 0.001061860 0.004322097 -0.000977413 19 8 0.000194507 0.000147521 0.000985258 20 1 -0.000340800 -0.000159861 0.002469160 21 1 0.002409583 -0.000147491 -0.000589411 22 8 0.000398203 -0.000349108 -0.000234579 23 8 -0.000308996 0.000042755 0.000018300 ------------------------------------------------------------------- Cartesian Forces: Max 0.004733630 RMS 0.001500647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004299625 RMS 0.000663627 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03114 -0.00057 0.00211 0.00501 0.01096 Eigenvalues --- 0.01204 0.01225 0.01587 0.01665 0.01959 Eigenvalues --- 0.02196 0.02293 0.02640 0.02676 0.03292 Eigenvalues --- 0.03456 0.03491 0.03762 0.03959 0.04035 Eigenvalues --- 0.04155 0.04537 0.04808 0.05562 0.05898 Eigenvalues --- 0.06440 0.06612 0.07301 0.08199 0.08768 Eigenvalues --- 0.10007 0.10259 0.11739 0.11819 0.12936 Eigenvalues --- 0.14004 0.15429 0.16644 0.18294 0.19990 Eigenvalues --- 0.20494 0.22487 0.22972 0.24890 0.26016 Eigenvalues --- 0.27470 0.28583 0.29649 0.30761 0.31542 Eigenvalues --- 0.31987 0.33229 0.33816 0.34098 0.34215 Eigenvalues --- 0.34800 0.34887 0.36348 0.36445 0.45879 Eigenvalues --- 0.52077 0.92933 0.943351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D28 D81 1 0.55063 0.52443 0.16066 0.15599 -0.15598 D4 D83 D27 D33 D90 1 -0.14392 -0.14265 0.11888 -0.11851 -0.11802 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05611 -0.08471 0.00025 -0.03114 2 R2 0.00254 0.00182 0.00109 -0.00057 3 R3 0.01571 0.00542 -0.00034 0.00211 4 R4 -0.43948 0.55063 -0.00098 0.00501 5 R5 0.05247 -0.06577 -0.00051 0.01096 6 R6 0.00265 0.00078 0.00063 0.01204 7 R7 0.02417 -0.02594 0.00008 0.01225 8 R8 -0.47341 0.52443 0.00070 0.01587 9 R9 -0.04240 0.07076 0.00054 0.01665 10 R10 -0.00038 0.00131 -0.00009 0.01959 11 R11 -0.00017 0.00044 -0.00049 0.02196 12 R12 -0.00523 0.00317 -0.00212 0.02293 13 R13 -0.00190 0.00050 0.00017 0.02640 14 R14 0.00757 0.00952 -0.00039 0.02676 15 R15 0.08506 0.03692 -0.00107 0.03292 16 R16 -0.00188 -0.00082 -0.00005 0.03456 17 R17 0.00063 0.00160 0.00017 0.03491 18 R18 0.01733 -0.02945 -0.00086 0.03762 19 R19 0.00528 0.01372 0.00031 0.03959 20 R20 -0.00183 0.00155 0.00039 0.04035 21 R21 0.06521 -0.09495 -0.00091 0.04155 22 R22 0.01639 -0.00803 -0.00050 0.04537 23 R23 0.01672 -0.02375 -0.00050 0.04808 24 R24 0.00687 -0.00138 0.00162 0.05562 25 R25 0.00350 0.00444 -0.00093 0.05898 26 R26 -0.00211 -0.00111 0.00025 0.06440 27 A1 -0.02671 -0.00479 -0.00001 0.06612 28 A2 -0.01954 0.04420 0.00061 0.07301 29 A3 0.01104 -0.00808 -0.00019 0.08199 30 A4 -0.01546 0.00238 0.00045 0.08768 31 A5 0.05359 -0.00288 -0.00111 0.10007 32 A6 0.07433 -0.08279 0.00141 0.10259 33 A7 -0.02160 0.00133 -0.00102 0.11739 34 A8 -0.02850 0.04456 0.00168 0.11819 35 A9 0.02485 -0.01105 -0.00158 0.12936 36 A10 -0.00684 0.00685 0.00008 0.14004 37 A11 0.03835 -0.04725 -0.00210 0.15429 38 A12 0.07661 -0.07078 0.00152 0.16644 39 A13 -0.02091 0.01903 0.00052 0.18294 40 A14 0.01123 -0.00169 -0.00052 0.19990 41 A15 0.02270 -0.02529 0.00126 0.20494 42 A16 -0.01713 0.00112 0.00172 0.22487 43 A17 0.00857 0.00757 0.00138 0.22972 44 A18 0.02078 -0.01634 -0.00426 0.24890 45 A19 0.00035 0.01394 0.00184 0.26016 46 A20 0.00025 -0.01626 -0.00007 0.27470 47 A21 -0.00810 0.00209 0.00063 0.28583 48 A22 0.01145 0.00087 -0.00202 0.29649 49 A23 -0.00758 0.00604 0.00163 0.30761 50 A24 0.00516 -0.00767 0.00074 0.31542 51 A25 -0.07706 0.09525 0.00140 0.31987 52 A26 -0.02948 0.01402 0.00022 0.33229 53 A27 0.01517 -0.01273 0.00013 0.33816 54 A28 -0.00132 0.00492 -0.00001 0.34098 55 A29 0.00595 -0.01502 -0.00065 0.34215 56 A30 0.00962 0.00952 0.00031 0.34800 57 A31 0.00255 -0.00345 -0.00039 0.34887 58 A32 0.00736 -0.01463 -0.00026 0.36348 59 A33 -0.00747 0.00639 -0.00031 0.36445 60 A34 0.00018 0.00881 0.00123 0.45879 61 A35 0.03716 -0.08045 0.00081 0.52077 62 A36 0.01670 -0.02963 0.00022 0.92933 63 A37 0.09862 -0.02256 0.00071 0.94335 64 A38 -0.01364 0.01497 0.000001000.00000 65 A39 -0.01165 0.05131 0.000001000.00000 66 A40 -0.04991 -0.00329 0.000001000.00000 67 A41 0.01518 -0.01466 0.000001000.00000 68 A42 0.04270 -0.10819 0.000001000.00000 69 A43 0.10461 0.01193 0.000001000.00000 70 A44 -0.00403 0.03097 0.000001000.00000 71 A45 -0.06566 -0.00514 0.000001000.00000 72 A46 -0.00644 0.02050 0.000001000.00000 73 A47 0.00333 -0.02426 0.000001000.00000 74 A48 -0.00624 0.00414 0.000001000.00000 75 A49 0.00292 0.02037 0.000001000.00000 76 A50 0.01363 -0.00230 0.000001000.00000 77 A51 -0.05650 0.01836 0.000001000.00000 78 D1 -0.03836 -0.00722 0.000001000.00000 79 D2 0.01967 -0.04410 0.000001000.00000 80 D3 0.11217 -0.10704 0.000001000.00000 81 D4 0.17019 -0.14392 0.000001000.00000 82 D5 0.02363 -0.01711 0.000001000.00000 83 D6 0.08165 -0.05399 0.000001000.00000 84 D7 -0.09762 0.09430 0.000001000.00000 85 D8 -0.09748 0.07565 0.000001000.00000 86 D9 -0.08664 0.06692 0.000001000.00000 87 D10 0.05263 -0.00125 0.000001000.00000 88 D11 0.05277 -0.01990 0.000001000.00000 89 D12 0.06360 -0.02863 0.000001000.00000 90 D13 -0.04534 0.04618 0.000001000.00000 91 D14 -0.04520 0.02753 0.000001000.00000 92 D15 -0.03437 0.01880 0.000001000.00000 93 D16 0.02507 -0.01243 0.000001000.00000 94 D17 0.00918 -0.00009 0.000001000.00000 95 D18 0.00139 -0.01672 0.000001000.00000 96 D19 0.01482 -0.02040 0.000001000.00000 97 D20 -0.00107 -0.00807 0.000001000.00000 98 D21 -0.00886 -0.02470 0.000001000.00000 99 D22 0.02500 -0.03639 0.000001000.00000 100 D23 0.00910 -0.02406 0.000001000.00000 101 D24 0.00132 -0.04069 0.000001000.00000 102 D25 0.03323 -0.02312 0.000001000.00000 103 D26 -0.02468 0.01399 0.000001000.00000 104 D27 -0.12008 0.11888 0.000001000.00000 105 D28 -0.17798 0.15599 0.000001000.00000 106 D29 -0.02081 0.03883 0.000001000.00000 107 D30 -0.07872 0.07594 0.000001000.00000 108 D31 0.10521 -0.09864 0.000001000.00000 109 D32 0.11909 -0.09935 0.000001000.00000 110 D33 0.12071 -0.11851 0.000001000.00000 111 D34 -0.04772 0.03841 0.000001000.00000 112 D35 -0.03384 0.03769 0.000001000.00000 113 D36 -0.03222 0.01854 0.000001000.00000 114 D37 0.03450 -0.05081 0.000001000.00000 115 D38 0.04838 -0.05153 0.000001000.00000 116 D39 0.05000 -0.07068 0.000001000.00000 117 D40 0.01401 -0.03621 0.000001000.00000 118 D41 0.01036 -0.01448 0.000001000.00000 119 D42 0.02427 0.00370 0.000001000.00000 120 D43 0.02025 -0.02270 0.000001000.00000 121 D44 0.01660 -0.00097 0.000001000.00000 122 D45 0.03051 0.01721 0.000001000.00000 123 D46 0.00464 -0.00691 0.000001000.00000 124 D47 0.00100 0.01482 0.000001000.00000 125 D48 0.01491 0.03300 0.000001000.00000 126 D49 0.00281 -0.00501 0.000001000.00000 127 D50 -0.05314 0.02818 0.000001000.00000 128 D51 0.05910 -0.03855 0.000001000.00000 129 D52 0.00315 -0.00536 0.000001000.00000 130 D53 0.03156 -0.05007 0.000001000.00000 131 D54 0.02484 -0.03834 0.000001000.00000 132 D55 0.01593 -0.03291 0.000001000.00000 133 D56 -0.01622 0.00982 0.000001000.00000 134 D57 -0.02078 0.02697 0.000001000.00000 135 D58 -0.03312 0.03470 0.000001000.00000 136 D59 -0.00498 -0.01454 0.000001000.00000 137 D60 -0.00955 0.00261 0.000001000.00000 138 D61 -0.02189 0.01034 0.000001000.00000 139 D62 -0.01763 -0.01453 0.000001000.00000 140 D63 -0.02219 0.00262 0.000001000.00000 141 D64 -0.03454 0.01035 0.000001000.00000 142 D65 0.09887 -0.01830 0.000001000.00000 143 D66 -0.04681 0.04981 0.000001000.00000 144 D67 -0.01749 -0.01071 0.000001000.00000 145 D68 -0.18318 0.11411 0.000001000.00000 146 D69 -0.04072 0.09636 0.000001000.00000 147 D70 -0.01140 0.03584 0.000001000.00000 148 D71 -0.17709 0.16066 0.000001000.00000 149 D72 0.03397 0.02444 0.000001000.00000 150 D73 0.02863 -0.01704 0.000001000.00000 151 D74 -0.01501 0.01269 0.000001000.00000 152 D75 0.03700 -0.10157 0.000001000.00000 153 D76 -0.13537 0.01169 0.000001000.00000 154 D77 -0.05831 0.10928 0.000001000.00000 155 D78 -0.00630 -0.00498 0.000001000.00000 156 D79 -0.17867 0.10828 0.000001000.00000 157 D80 0.10503 -0.04171 0.000001000.00000 158 D81 0.15704 -0.15598 0.000001000.00000 159 D82 -0.01533 -0.04272 0.000001000.00000 160 D83 0.08550 -0.14265 0.000001000.00000 161 D84 -0.09860 0.01405 0.000001000.00000 162 D85 0.05875 -0.02781 0.000001000.00000 163 D86 0.05593 -0.06902 0.000001000.00000 164 D87 0.02788 0.02017 0.000001000.00000 165 D88 0.02505 -0.02104 0.000001000.00000 166 D89 0.20677 -0.07681 0.000001000.00000 167 D90 0.20395 -0.11802 0.000001000.00000 168 D91 -0.03804 -0.02997 0.000001000.00000 169 D92 -0.03558 0.00657 0.000001000.00000 RFO step: Lambda0=1.935155169D-06 Lambda=-1.83299920D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08547590 RMS(Int)= 0.00497326 Iteration 2 RMS(Cart)= 0.00622936 RMS(Int)= 0.00151304 Iteration 3 RMS(Cart)= 0.00002290 RMS(Int)= 0.00151291 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00151291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62982 0.00017 0.00000 0.00909 0.01043 2.64026 R2 2.05485 0.00002 0.00000 0.00097 0.00097 2.05582 R3 2.86695 -0.00121 0.00000 0.00230 0.00158 2.86853 R4 4.25294 0.00136 0.00000 -0.07179 -0.07241 4.18053 R5 2.64257 -0.00430 0.00000 -0.03544 -0.03514 2.60742 R6 2.05438 0.00021 0.00000 -0.00038 -0.00038 2.05400 R7 2.86309 0.00031 0.00000 -0.01461 -0.01776 2.84532 R8 4.29610 0.00011 0.00000 0.03009 0.02945 4.32555 R9 2.64858 0.00044 0.00000 -0.00377 -0.00204 2.64655 R10 2.05402 -0.00021 0.00000 -0.00058 -0.00058 2.05344 R11 2.05315 -0.00001 0.00000 -0.00010 -0.00010 2.05304 R12 2.06868 0.00005 0.00000 -0.00930 -0.01008 2.05860 R13 2.07430 0.00005 0.00000 0.00132 0.00132 2.07562 R14 2.93821 0.00047 0.00000 0.00679 0.00592 2.94412 R15 4.39152 -0.00075 0.00000 -0.03648 -0.03397 4.35755 R16 2.07537 0.00004 0.00000 -0.00030 -0.00030 2.07506 R17 2.06879 0.00012 0.00000 0.00033 0.00033 2.06912 R18 2.79503 -0.00034 0.00000 0.01916 0.01890 2.81393 R19 2.63856 0.00174 0.00000 0.01275 0.01293 2.65148 R20 2.27084 0.00035 0.00000 0.00030 0.00030 2.27114 R21 2.63641 0.00101 0.00000 -0.03208 -0.03326 2.60315 R22 2.04902 -0.00146 0.00000 -0.01263 -0.01121 2.03782 R23 2.79384 0.00091 0.00000 0.00759 0.00764 2.80148 R24 2.04393 -0.00034 0.00000 0.00090 0.00090 2.04483 R25 2.64403 0.00078 0.00000 -0.00830 -0.00792 2.63612 R26 2.27196 -0.00006 0.00000 -0.00134 -0.00134 2.27062 A1 2.07724 0.00072 0.00000 -0.00130 -0.00150 2.07574 A2 2.07526 -0.00085 0.00000 0.00504 0.00485 2.08011 A3 1.72958 0.00013 0.00000 0.01599 0.01738 1.74696 A4 2.03999 -0.00007 0.00000 -0.01684 -0.01630 2.02370 A5 1.71493 -0.00025 0.00000 0.00930 0.01052 1.72546 A6 1.66628 0.00055 0.00000 0.00348 -0.00052 1.66576 A7 2.07491 -0.00048 0.00000 0.00488 0.00554 2.08046 A8 2.10146 0.00006 0.00000 -0.00303 -0.00344 2.09802 A9 1.70664 0.00085 0.00000 0.00089 0.00198 1.70862 A10 2.03172 0.00024 0.00000 0.00816 0.00799 2.03971 A11 1.72614 0.00011 0.00000 -0.01147 -0.01008 1.71606 A12 1.64221 -0.00052 0.00000 -0.01429 -0.01789 1.62432 A13 2.07232 0.00017 0.00000 0.00004 -0.00228 2.07005 A14 2.08697 0.00014 0.00000 0.00682 0.00791 2.09488 A15 2.09284 -0.00029 0.00000 -0.00320 -0.00209 2.09075 A16 2.06041 0.00038 0.00000 0.00458 0.00303 2.06344 A17 2.10259 -0.00026 0.00000 -0.00779 -0.00758 2.09502 A18 2.09326 -0.00014 0.00000 -0.00747 -0.00721 2.08605 A19 1.92284 0.00004 0.00000 -0.01301 -0.01628 1.90656 A20 1.87557 0.00010 0.00000 -0.00994 -0.00822 1.86735 A21 1.96351 0.00001 0.00000 0.00648 0.00462 1.96813 A22 1.84791 -0.00038 0.00000 0.00101 0.00187 1.84978 A23 1.93514 0.00034 0.00000 0.02290 0.02541 1.96055 A24 1.91432 -0.00015 0.00000 -0.00890 -0.00893 1.90539 A25 1.82086 -0.00043 0.00000 -0.05614 -0.06456 1.75630 A26 1.96836 -0.00017 0.00000 0.00030 -0.00426 1.96410 A27 1.85596 0.00038 0.00000 0.01293 0.01540 1.87135 A28 1.93841 -0.00037 0.00000 -0.01214 -0.01171 1.92670 A29 1.90885 -0.00024 0.00000 -0.00133 -0.00026 1.90859 A30 1.93855 0.00044 0.00000 0.00502 0.00659 1.94514 A31 1.84764 -0.00003 0.00000 -0.00462 -0.00529 1.84234 A32 1.87053 0.00073 0.00000 0.01293 0.01207 1.88261 A33 2.28415 -0.00046 0.00000 -0.00146 -0.00108 2.28307 A34 2.12842 -0.00028 0.00000 -0.01164 -0.01126 2.11715 A35 1.72666 0.00014 0.00000 -0.04618 -0.04416 1.68250 A36 1.84591 0.00089 0.00000 0.05226 0.04902 1.89493 A37 1.57627 -0.00042 0.00000 -0.03473 -0.03571 1.54057 A38 1.88627 -0.00132 0.00000 -0.03197 -0.03215 1.85412 A39 2.10215 -0.00020 0.00000 -0.00595 -0.00628 2.09587 A40 2.19202 0.00126 0.00000 0.05144 0.05191 2.24393 A41 1.89134 -0.00125 0.00000 -0.03498 -0.03940 1.85195 A42 1.67594 0.00035 0.00000 0.02660 0.02950 1.70544 A43 1.55884 0.00079 0.00000 0.02189 0.02287 1.58171 A44 1.86354 0.00179 0.00000 0.04145 0.04145 1.90500 A45 2.21413 -0.00037 0.00000 -0.01726 -0.01627 2.19785 A46 2.11276 -0.00149 0.00000 -0.03224 -0.03280 2.07997 A47 1.88145 -0.00144 0.00000 -0.01851 -0.01890 1.86255 A48 2.28206 0.00049 0.00000 0.00347 0.00364 2.28570 A49 2.11966 0.00094 0.00000 0.01499 0.01516 2.13481 A50 1.90923 0.00023 0.00000 -0.00352 -0.00384 1.90540 A51 1.74377 0.00037 0.00000 0.09836 0.09536 1.83913 D1 -2.97180 -0.00001 0.00000 -0.01489 -0.01528 -2.98708 D2 -0.07751 -0.00010 0.00000 -0.06409 -0.06446 -0.14196 D3 0.62786 0.00048 0.00000 0.02058 0.01879 0.64665 D4 -2.76103 0.00039 0.00000 -0.02862 -0.03038 -2.79142 D5 -1.14298 0.00000 0.00000 0.00558 0.00754 -1.13544 D6 1.75132 -0.00009 0.00000 -0.04362 -0.04164 1.70968 D7 -0.68722 0.00009 0.00000 0.10700 0.10737 -0.57985 D8 1.40481 -0.00006 0.00000 0.11398 0.11465 1.51945 D9 -2.87622 -0.00007 0.00000 0.10967 0.11101 -2.76521 D10 2.90281 0.00036 0.00000 0.13786 0.13682 3.03963 D11 -1.28835 0.00021 0.00000 0.14483 0.14410 -1.14425 D12 0.71381 0.00019 0.00000 0.14053 0.14046 0.85427 D13 1.12010 0.00036 0.00000 0.12886 0.12851 1.24861 D14 -3.07106 0.00022 0.00000 0.13584 0.13580 -2.93527 D15 -1.06890 0.00020 0.00000 0.13153 0.13216 -0.93674 D16 0.91652 -0.00011 0.00000 0.10737 0.10610 1.02262 D17 -1.00204 -0.00188 0.00000 0.06037 0.06011 -0.94193 D18 -3.11672 -0.00049 0.00000 0.08896 0.08798 -3.02874 D19 3.03375 0.00061 0.00000 0.11284 0.11244 -3.13700 D20 1.11519 -0.00117 0.00000 0.06584 0.06645 1.18163 D21 -0.99949 0.00023 0.00000 0.09443 0.09432 -0.90517 D22 -1.18606 0.00061 0.00000 0.09803 0.09753 -1.08853 D23 -3.10462 -0.00117 0.00000 0.05103 0.05154 -3.05308 D24 1.06388 0.00023 0.00000 0.07962 0.07942 1.14330 D25 2.95922 0.00017 0.00000 -0.02308 -0.02247 2.93675 D26 0.08288 0.00012 0.00000 -0.03792 -0.03743 0.04546 D27 -0.60337 -0.00026 0.00000 0.00557 0.00734 -0.59604 D28 2.80347 -0.00031 0.00000 -0.00928 -0.00761 2.79586 D29 1.13187 -0.00034 0.00000 -0.01150 -0.01337 1.11850 D30 -1.74447 -0.00039 0.00000 -0.02635 -0.02832 -1.77279 D31 2.64956 0.00099 0.00000 0.14097 0.13995 2.78951 D32 -1.62818 0.00062 0.00000 0.12995 0.12952 -1.49866 D33 0.48068 0.00051 0.00000 0.11619 0.11577 0.59645 D34 -0.90304 0.00042 0.00000 0.16825 0.16860 -0.73444 D35 1.10240 0.00004 0.00000 0.15724 0.15817 1.26058 D36 -3.07192 -0.00007 0.00000 0.14347 0.14442 -2.92750 D37 0.87801 0.00031 0.00000 0.14927 0.14914 1.02715 D38 2.88346 -0.00007 0.00000 0.13825 0.13871 3.02216 D39 -1.29087 -0.00018 0.00000 0.12449 0.12495 -1.16591 D40 0.89050 -0.00045 0.00000 0.07759 0.07782 0.96832 D41 -1.06006 0.00067 0.00000 0.11422 0.11657 -0.94349 D42 3.00089 -0.00072 0.00000 0.06043 0.06328 3.06417 D43 -1.22116 -0.00021 0.00000 0.07517 0.07407 -1.14709 D44 3.11147 0.00091 0.00000 0.11180 0.11282 -3.05890 D45 0.88923 -0.00047 0.00000 0.05801 0.05953 0.94876 D46 3.01037 -0.00035 0.00000 0.07172 0.07106 3.08142 D47 1.05981 0.00077 0.00000 0.10835 0.10981 1.16961 D48 -1.16243 -0.00062 0.00000 0.05456 0.05652 -1.10591 D49 0.03012 -0.00018 0.00000 -0.07494 -0.07498 -0.04486 D50 -2.86554 -0.00007 0.00000 -0.02595 -0.02600 -2.89154 D51 2.90555 -0.00006 0.00000 -0.05849 -0.05851 2.84704 D52 0.00989 0.00005 0.00000 -0.00950 -0.00953 0.00036 D53 -0.52960 -0.00029 0.00000 -0.16937 -0.16582 -0.69542 D54 -2.55249 -0.00022 0.00000 -0.15181 -0.14929 -2.70178 D55 1.65555 0.00000 0.00000 -0.15401 -0.15354 1.50201 D56 0.13507 0.00016 0.00000 -0.15333 -0.15305 -0.01798 D57 -1.92620 -0.00005 0.00000 -0.16881 -0.16948 -2.09568 D58 2.32399 -0.00012 0.00000 -0.16529 -0.16671 2.15728 D59 -2.02701 -0.00016 0.00000 -0.15835 -0.15456 -2.18156 D60 2.19492 -0.00037 0.00000 -0.17382 -0.17099 2.02393 D61 0.16192 -0.00044 0.00000 -0.17031 -0.16822 -0.00630 D62 2.22155 0.00019 0.00000 -0.16771 -0.16645 2.05509 D63 0.16028 -0.00002 0.00000 -0.18319 -0.18289 -0.02260 D64 -1.87272 -0.00009 0.00000 -0.17968 -0.18012 -2.05283 D65 -0.44332 -0.00062 0.00000 0.18251 0.18320 -0.26012 D66 -1.85945 -0.00012 0.00000 0.02429 0.02516 -1.83429 D67 0.05885 0.00053 0.00000 0.05346 0.05285 0.11170 D68 2.75399 0.00034 0.00000 0.09455 0.09426 2.84826 D69 1.26775 -0.00020 0.00000 0.00955 0.01046 1.27821 D70 -3.09714 0.00045 0.00000 0.03873 0.03815 -3.05898 D71 -0.40199 0.00025 0.00000 0.07982 0.07957 -0.32242 D72 -0.13769 -0.00039 0.00000 -0.02943 -0.02921 -0.16690 D73 3.01673 -0.00031 0.00000 -0.01637 -0.01627 3.00046 D74 0.08546 -0.00112 0.00000 -0.13055 -0.13154 -0.04608 D75 1.87352 -0.00048 0.00000 -0.09725 -0.09800 1.77552 D76 -1.72066 -0.00093 0.00000 -0.12145 -0.12141 -1.84207 D77 -1.75022 -0.00114 0.00000 -0.08837 -0.08879 -1.83900 D78 0.03785 -0.00050 0.00000 -0.05508 -0.05525 -0.01740 D79 2.72685 -0.00095 0.00000 -0.07927 -0.07865 2.64819 D80 1.86685 -0.00041 0.00000 -0.11181 -0.11301 1.75384 D81 -2.62827 0.00023 0.00000 -0.07851 -0.07947 -2.70775 D82 0.06073 -0.00022 0.00000 -0.10271 -0.10288 -0.04215 D83 2.44756 0.00052 0.00000 -0.14265 -0.14335 2.30421 D84 -1.22314 -0.00050 0.00000 -0.12009 -0.11933 -1.34248 D85 1.82003 -0.00044 0.00000 0.02009 0.01867 1.83870 D86 -1.31448 -0.00048 0.00000 0.02978 0.02847 -1.28601 D87 -0.12196 0.00036 0.00000 0.03825 0.03930 -0.08266 D88 3.02672 0.00032 0.00000 0.04794 0.04909 3.07581 D89 -2.84284 0.00050 0.00000 0.05762 0.05750 -2.78534 D90 0.30584 0.00046 0.00000 0.06731 0.06730 0.37314 D91 0.16204 -0.00014 0.00000 -0.00787 -0.00794 0.15410 D92 -2.98585 -0.00011 0.00000 -0.01652 -0.01673 -3.00258 Item Value Threshold Converged? Maximum Force 0.004300 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.362030 0.001800 NO RMS Displacement 0.085484 0.001200 NO Predicted change in Energy=-1.861439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355304 1.356277 0.095607 2 6 0 -1.367902 -1.353098 0.362413 3 6 0 -1.108945 -0.588680 1.481529 4 6 0 -1.128063 0.806376 1.359742 5 1 0 -1.229146 2.427963 -0.042543 6 1 0 -1.169709 -2.421383 0.392438 7 1 0 -0.672197 -1.047609 2.364371 8 1 0 -0.704625 1.418686 2.151004 9 6 0 -2.349330 -0.871968 -0.673148 10 1 0 -2.163823 -1.391784 -1.612346 11 1 0 -3.346967 -1.191223 -0.342677 12 6 0 -2.337429 0.676838 -0.841406 13 1 0 -3.334538 1.075483 -0.611996 14 1 0 -2.137253 0.965377 -1.878495 15 6 0 1.476173 -1.082988 0.128060 16 6 0 0.444831 -0.714626 -0.880884 17 6 0 0.459055 0.660454 -0.961719 18 6 0 1.461581 1.193265 -0.008411 19 8 0 1.953588 0.102105 0.708002 20 1 0 0.141726 -1.429000 -1.629663 21 1 0 0.192671 1.248202 -1.830329 22 8 0 1.879375 -2.158234 0.482584 23 8 0 1.833401 2.317175 0.197314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722509 0.000000 3 C 2.400901 1.379788 0.000000 4 C 1.397164 2.390715 1.400492 0.000000 5 H 1.087893 3.805215 3.381919 2.146198 0.000000 6 H 3.793846 1.086929 2.132748 3.369842 4.869178 7 H 3.375292 2.141300 1.086635 2.157395 4.264157 8 H 2.156834 3.364786 2.154342 1.086425 2.470912 9 C 2.558153 1.505681 2.502287 2.905336 3.541471 10 H 3.335063 2.129474 3.365978 3.839012 4.234190 11 H 3.263214 2.107144 2.949496 3.436883 4.204016 12 C 1.517959 2.551431 2.916630 2.514836 2.221016 13 H 2.120592 3.273398 3.479303 2.971313 2.566350 14 H 2.159010 3.314950 3.842170 3.395575 2.516850 15 C 3.737423 2.866469 2.959570 3.445110 4.435610 16 C 2.912501 2.288981 2.830385 3.131749 3.657988 17 C 2.212240 3.024151 3.160446 2.815923 2.611320 18 C 2.823514 3.824585 3.464513 2.954282 2.960685 19 O 3.591203 3.642711 3.233362 3.227590 4.012820 20 H 3.602141 2.500621 3.456853 3.942818 4.390262 21 H 2.473285 3.743029 4.004590 3.480820 2.570910 22 O 4.792149 3.347760 3.520149 4.313120 5.565237 23 O 3.331893 4.873039 4.330196 3.521935 3.073923 6 7 8 9 10 6 H 0.000000 7 H 2.454240 0.000000 8 H 4.249116 2.475720 0.000000 9 C 2.219835 3.474212 3.990988 0.000000 10 H 2.463230 4.261184 4.918415 1.089364 0.000000 11 H 2.606558 3.808298 4.473481 1.098369 1.747030 12 C 3.533400 4.002964 3.488682 1.557964 2.214426 13 H 4.233609 4.522648 3.829934 2.183332 2.908381 14 H 4.190874 4.919392 4.300555 2.207640 2.372287 15 C 2.976892 3.101263 3.886715 3.914198 4.046473 16 C 2.672286 3.448233 3.881316 2.806288 2.792608 17 C 3.739563 3.906416 3.408535 3.212260 3.393299 18 C 4.488880 3.899310 3.066975 4.385214 4.732720 19 O 4.027723 3.310611 3.298748 4.622932 4.956692 20 H 2.606450 4.093927 4.808229 2.725907 2.305915 21 H 4.501403 4.859450 4.084754 3.506559 3.545434 22 O 3.061746 3.359335 4.717525 4.568605 4.617752 23 O 5.613437 4.721857 3.326524 5.331377 5.745350 11 12 13 14 15 11 H 0.000000 12 C 2.181180 0.000000 13 H 2.282683 1.098077 0.000000 14 H 2.910853 1.094933 1.746320 0.000000 15 C 4.847266 4.310500 5.324436 4.612907 0.000000 16 C 3.859345 3.111061 4.190515 3.238023 1.489069 17 C 4.277583 2.799118 3.832218 2.770247 2.293849 18 C 5.377699 3.923398 4.835384 4.062112 2.280387 19 O 5.556303 4.598240 5.536617 4.916318 1.403105 20 H 3.726104 3.346955 4.403690 3.314921 2.233845 21 H 4.548949 2.775938 3.735688 2.347521 3.304106 22 O 5.378738 5.250907 6.232168 5.609362 1.201838 23 O 6.279861 4.600594 5.376279 4.680004 3.419579 16 17 18 19 20 16 C 0.000000 17 C 1.377527 0.000000 18 C 2.331316 1.482479 0.000000 19 O 2.338366 2.309406 1.394973 0.000000 20 H 1.078366 2.216453 3.353617 3.330436 0.000000 21 H 2.194931 1.082077 2.220932 3.295071 2.685194 22 O 2.449687 3.471070 3.412942 2.272764 2.830688 23 O 3.504633 2.444772 1.201560 2.276353 4.498159 21 22 23 21 H 0.000000 22 O 4.449533 0.000000 23 O 2.818872 4.484727 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 -1.224082 -1.389674 -0.267313 2 6 0 -1.361333 1.328598 -0.332245 3 6 0 -0.926370 0.670250 -1.464146 4 6 0 -0.879209 -0.729369 -1.449314 5 1 0 -1.053603 -2.461645 -0.194336 6 1 0 -1.223103 2.404161 -0.258280 7 1 0 -0.414274 1.219401 -2.249619 8 1 0 -0.329308 -1.254740 -2.225145 9 6 0 -2.430280 0.718695 0.535191 10 1 0 -2.389024 1.169517 1.526035 11 1 0 -3.397920 1.014907 0.108171 12 6 0 -2.349049 -0.836237 0.588466 13 1 0 -3.286745 -1.262865 0.208351 14 1 0 -2.258221 -1.197370 1.618132 15 6 0 1.445002 1.178369 0.232163 16 6 0 0.323251 0.680465 1.075425 17 6 0 0.407209 -0.694355 1.055347 18 6 0 1.545865 -1.099513 0.196830 19 8 0 2.056215 0.068335 -0.370289 20 1 0 -0.108200 1.316691 1.831692 21 1 0 0.073120 -1.362366 1.838313 22 8 0 1.824896 2.296922 0.010955 23 8 0 2.004046 -2.183891 -0.043883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2288701 0.8602517 0.6543042 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4504918103 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.02D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 0.012964 0.000439 -0.017070 Ang= 2.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681991606 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003639467 0.000871394 0.003126734 2 6 0.002364458 -0.004316961 -0.004182643 3 6 0.000729445 0.003031331 0.007475643 4 6 0.001372422 0.003571499 -0.002690633 5 1 0.000779155 -0.000230137 0.000383564 6 1 -0.000541744 -0.000540345 0.000314014 7 1 -0.000271761 0.000248682 0.000463844 8 1 -0.000875245 0.000583287 0.000227132 9 6 -0.003082402 0.001148492 0.001512293 10 1 -0.001214792 0.000188833 -0.004652900 11 1 -0.000201263 -0.000270416 -0.000595779 12 6 0.000496517 0.000051517 -0.000105037 13 1 0.000389993 -0.000272687 0.000320018 14 1 0.000089436 -0.000337675 -0.000423070 15 6 -0.003956093 -0.003935837 -0.000562160 16 6 0.013318380 -0.013257684 0.010634660 17 6 -0.006807648 0.016886761 -0.005847941 18 6 0.000206186 -0.003528647 -0.000589862 19 8 0.000579527 -0.000403892 -0.000714416 20 1 0.000890922 0.000193409 -0.002678084 21 1 -0.000885474 0.000794530 0.000069680 22 8 0.000574551 0.000138989 -0.000897334 23 8 -0.000315103 -0.000614442 -0.000587726 ------------------------------------------------------------------- Cartesian Forces: Max 0.016886761 RMS 0.003960439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011899987 RMS 0.001673046 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03138 -0.00139 0.00208 0.00496 0.01126 Eigenvalues --- 0.01207 0.01243 0.01588 0.01651 0.01915 Eigenvalues --- 0.02212 0.02427 0.02632 0.02679 0.03291 Eigenvalues --- 0.03446 0.03487 0.03773 0.03948 0.04032 Eigenvalues --- 0.04193 0.04534 0.04783 0.05636 0.05876 Eigenvalues --- 0.06404 0.06612 0.07275 0.08199 0.08741 Eigenvalues --- 0.09893 0.10288 0.11708 0.11919 0.12954 Eigenvalues --- 0.14009 0.15510 0.16669 0.18303 0.20037 Eigenvalues --- 0.20466 0.22478 0.22917 0.24974 0.25947 Eigenvalues --- 0.26967 0.28617 0.29655 0.30826 0.31651 Eigenvalues --- 0.31978 0.33230 0.33818 0.34098 0.34216 Eigenvalues --- 0.34800 0.34889 0.36348 0.36445 0.45732 Eigenvalues --- 0.52031 0.92924 0.943321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D81 D28 1 0.55241 0.52036 0.16032 -0.15715 0.15491 D4 D83 D33 D90 D27 1 -0.14358 -0.13640 -0.12071 -0.12038 0.11709 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05134 -0.08322 -0.00068 -0.03138 2 R2 0.00228 0.00176 0.00144 -0.00139 3 R3 0.01954 0.00126 -0.00006 0.00208 4 R4 -0.41919 0.55241 -0.00060 0.00496 5 R5 0.06135 -0.06831 0.00135 0.01126 6 R6 0.00271 0.00080 -0.00018 0.01207 7 R7 0.02736 -0.02412 0.00138 0.01243 8 R8 -0.47507 0.52036 -0.00060 0.01588 9 R9 -0.04194 0.06982 0.00051 0.01651 10 R10 -0.00024 0.00131 -0.00019 0.01915 11 R11 -0.00015 0.00044 0.00093 0.02212 12 R12 0.00056 0.00056 0.00399 0.02427 13 R13 -0.00219 0.00043 0.00116 0.02632 14 R14 0.00664 0.00947 0.00033 0.02679 15 R15 0.08978 0.04081 0.00064 0.03291 16 R16 -0.00179 -0.00077 -0.00087 0.03446 17 R17 0.00054 0.00157 -0.00009 0.03487 18 R18 0.01245 -0.02857 0.00142 0.03773 19 R19 0.00175 0.01326 0.00070 0.03948 20 R20 -0.00188 0.00152 -0.00074 0.04032 21 R21 0.07350 -0.09596 0.00272 0.04193 22 R22 0.01339 -0.00775 0.00106 0.04534 23 R23 0.01513 -0.02416 -0.00018 0.04783 24 R24 0.00658 -0.00142 -0.00529 0.05636 25 R25 0.00518 0.00435 0.00094 0.05876 26 R26 -0.00177 -0.00103 -0.00007 0.06404 27 A1 -0.02690 -0.00509 0.00117 0.06612 28 A2 -0.01981 0.04403 -0.00061 0.07275 29 A3 0.00352 -0.00536 0.00035 0.08199 30 A4 -0.01537 0.00592 0.00014 0.08741 31 A5 0.05108 -0.00288 0.00106 0.09893 32 A6 0.07731 -0.08639 -0.00251 0.10288 33 A7 -0.02267 0.00092 0.00207 0.11708 34 A8 -0.02706 0.04513 -0.00709 0.11919 35 A9 0.02332 -0.01015 0.00347 0.12954 36 A10 -0.00503 0.00262 -0.00201 0.14009 37 A11 0.04197 -0.04916 0.00784 0.15510 38 A12 0.07918 -0.06840 0.00183 0.16669 39 A13 -0.01859 0.01739 0.00231 0.18303 40 A14 0.00829 -0.00086 -0.00717 0.20037 41 A15 0.02183 -0.02422 0.00071 0.20466 42 A16 -0.01903 0.00309 0.00043 0.22478 43 A17 0.01225 0.00587 -0.00058 0.22917 44 A18 0.02406 -0.01783 0.00875 0.24974 45 A19 0.00726 0.01141 0.00036 0.25947 46 A20 0.00400 -0.01935 -0.00173 0.26967 47 A21 -0.01508 0.00907 -0.00316 0.28617 48 A22 0.00732 0.00427 -0.00606 0.29655 49 A23 -0.00922 0.00081 0.00041 0.30826 50 A24 0.00778 -0.00773 0.00469 0.31651 51 A25 -0.05901 0.09296 -0.00012 0.31978 52 A26 -0.02287 0.00777 0.00111 0.33230 53 A27 0.01041 -0.01105 0.00057 0.33818 54 A28 -0.00079 0.00710 0.00021 0.34098 55 A29 0.00453 -0.01323 0.00131 0.34216 56 A30 0.00625 0.01174 0.00093 0.34800 57 A31 0.00458 -0.00444 -0.00098 0.34889 58 A32 0.00449 -0.01383 -0.00010 0.36348 59 A33 -0.00716 0.00614 0.00074 0.36445 60 A34 0.00288 0.00884 0.00435 0.45732 61 A35 0.04487 -0.07547 0.00546 0.52031 62 A36 0.00601 -0.03042 0.00053 0.92924 63 A37 0.10635 -0.02529 -0.00038 0.94332 64 A38 -0.00370 0.01260 0.000001000.00000 65 A39 -0.00192 0.04219 0.000001000.00000 66 A40 -0.06665 0.00383 0.000001000.00000 67 A41 0.02391 -0.01266 0.000001000.00000 68 A42 0.03951 -0.11269 0.000001000.00000 69 A43 0.09594 0.01034 0.000001000.00000 70 A44 -0.01655 0.03319 0.000001000.00000 71 A45 -0.05811 -0.00564 0.000001000.00000 72 A46 -0.00178 0.02257 0.000001000.00000 73 A47 0.00874 -0.02452 0.000001000.00000 74 A48 -0.00758 0.00471 0.000001000.00000 75 A49 -0.00108 0.02039 0.000001000.00000 76 A50 0.01443 -0.00260 0.000001000.00000 77 A51 -0.08565 0.01964 0.000001000.00000 78 D1 -0.03424 -0.00654 0.000001000.00000 79 D2 0.03432 -0.04273 0.000001000.00000 80 D3 0.10739 -0.10739 0.000001000.00000 81 D4 0.17595 -0.14358 0.000001000.00000 82 D5 0.01966 -0.01509 0.000001000.00000 83 D6 0.08821 -0.05128 0.000001000.00000 84 D7 -0.12101 0.09080 0.000001000.00000 85 D8 -0.12226 0.07178 0.000001000.00000 86 D9 -0.11152 0.06407 0.000001000.00000 87 D10 0.01964 -0.00367 0.000001000.00000 88 D11 0.01839 -0.02269 0.000001000.00000 89 D12 0.02913 -0.03040 0.000001000.00000 90 D13 -0.07516 0.04329 0.000001000.00000 91 D14 -0.07642 0.02426 0.000001000.00000 92 D15 -0.06567 0.01655 0.000001000.00000 93 D16 -0.00105 -0.01187 0.000001000.00000 94 D17 -0.00423 -0.00257 0.000001000.00000 95 D18 -0.02149 -0.01704 0.000001000.00000 96 D19 -0.01287 -0.01970 0.000001000.00000 97 D20 -0.01604 -0.01041 0.000001000.00000 98 D21 -0.03331 -0.02487 0.000001000.00000 99 D22 -0.00171 -0.03357 0.000001000.00000 100 D23 -0.00488 -0.02428 0.000001000.00000 101 D24 -0.02215 -0.03874 0.000001000.00000 102 D25 0.03954 -0.02354 0.000001000.00000 103 D26 -0.01506 0.01428 0.000001000.00000 104 D27 -0.11925 0.11709 0.000001000.00000 105 D28 -0.17385 0.15491 0.000001000.00000 106 D29 -0.01781 0.04043 0.000001000.00000 107 D30 -0.07241 0.07824 0.000001000.00000 108 D31 0.07545 -0.10429 0.000001000.00000 109 D32 0.08967 -0.10375 0.000001000.00000 110 D33 0.09296 -0.12071 0.000001000.00000 111 D34 -0.08344 0.03251 0.000001000.00000 112 D35 -0.06922 0.03304 0.000001000.00000 113 D36 -0.06594 0.01608 0.000001000.00000 114 D37 0.00494 -0.05871 0.000001000.00000 115 D38 0.01916 -0.05818 0.000001000.00000 116 D39 0.02244 -0.07513 0.000001000.00000 117 D40 -0.00353 -0.03778 0.000001000.00000 118 D41 -0.01875 -0.01424 0.000001000.00000 119 D42 0.00781 -0.00040 0.000001000.00000 120 D43 0.00360 -0.02382 0.000001000.00000 121 D44 -0.01161 -0.00029 0.000001000.00000 122 D45 0.01495 0.01355 0.000001000.00000 123 D46 -0.01235 -0.00651 0.000001000.00000 124 D47 -0.02756 0.01703 0.000001000.00000 125 D48 -0.00101 0.03087 0.000001000.00000 126 D49 0.01913 -0.00262 0.000001000.00000 127 D50 -0.04705 0.02927 0.000001000.00000 128 D51 0.07163 -0.03693 0.000001000.00000 129 D52 0.00545 -0.00504 0.000001000.00000 130 D53 0.07678 -0.05536 0.000001000.00000 131 D54 0.06486 -0.04055 0.000001000.00000 132 D55 0.05593 -0.03428 0.000001000.00000 133 D56 0.02157 0.01293 0.000001000.00000 134 D57 0.01994 0.03073 0.000001000.00000 135 D58 0.00789 0.03738 0.000001000.00000 136 D59 0.03083 -0.00998 0.000001000.00000 137 D60 0.02920 0.00782 0.000001000.00000 138 D61 0.01715 0.01447 0.000001000.00000 139 D62 0.02234 -0.01080 0.000001000.00000 140 D63 0.02071 0.00700 0.000001000.00000 141 D64 0.00866 0.01366 0.000001000.00000 142 D65 0.04714 -0.01795 0.000001000.00000 143 D66 -0.05135 0.04529 0.000001000.00000 144 D67 -0.02977 -0.01118 0.000001000.00000 145 D68 -0.20093 0.11322 0.000001000.00000 146 D69 -0.04248 0.09238 0.000001000.00000 147 D70 -0.02091 0.03592 0.000001000.00000 148 D71 -0.19206 0.16032 0.000001000.00000 149 D72 0.04041 0.02583 0.000001000.00000 150 D73 0.03277 -0.01589 0.000001000.00000 151 D74 0.00939 0.02277 0.000001000.00000 152 D75 0.05786 -0.09688 0.000001000.00000 153 D76 -0.10961 0.02199 0.000001000.00000 154 D77 -0.04157 0.11347 0.000001000.00000 155 D78 0.00689 -0.00618 0.000001000.00000 156 D79 -0.16057 0.11269 0.000001000.00000 157 D80 0.12666 -0.03750 0.000001000.00000 158 D81 0.17513 -0.15715 0.000001000.00000 159 D82 0.00766 -0.03828 0.000001000.00000 160 D83 0.11020 -0.13640 0.000001000.00000 161 D84 -0.08174 0.02438 0.000001000.00000 162 D85 0.05658 -0.03119 0.000001000.00000 163 D86 0.05098 -0.07205 0.000001000.00000 164 D87 0.01837 0.02089 0.000001000.00000 165 D88 0.01277 -0.01997 0.000001000.00000 166 D89 0.19017 -0.07952 0.000001000.00000 167 D90 0.18457 -0.12038 0.000001000.00000 168 D91 -0.03545 -0.02984 0.000001000.00000 169 D92 -0.03054 0.00653 0.000001000.00000 RFO step: Lambda0=1.494302629D-05 Lambda=-4.38807248D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.06342250 RMS(Int)= 0.00344022 Iteration 2 RMS(Cart)= 0.00354297 RMS(Int)= 0.00131847 Iteration 3 RMS(Cart)= 0.00001684 RMS(Int)= 0.00131838 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00131838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64026 -0.00135 0.00000 -0.00225 -0.00218 2.63808 R2 2.05582 -0.00019 0.00000 0.00007 0.00007 2.05589 R3 2.86853 0.00051 0.00000 -0.00769 -0.00818 2.86034 R4 4.18053 0.00122 0.00000 -0.05600 -0.05724 4.12328 R5 2.60742 0.00856 0.00000 0.02967 0.02966 2.63708 R6 2.05400 0.00044 0.00000 0.00010 0.00010 2.05410 R7 2.84532 0.00387 0.00000 0.04142 0.04153 2.88685 R8 4.32555 0.00081 0.00000 0.08610 0.08675 4.41229 R9 2.64655 0.00279 0.00000 0.00764 0.00777 2.65432 R10 2.05344 0.00017 0.00000 0.00024 0.00024 2.05368 R11 2.05304 0.00015 0.00000 0.00072 0.00072 2.05376 R12 2.05860 0.00388 0.00000 0.02214 0.02244 2.08104 R13 2.07562 0.00008 0.00000 0.00030 0.00030 2.07592 R14 2.94412 0.00114 0.00000 -0.00290 -0.00345 2.94068 R15 4.35755 0.00173 0.00000 0.14196 0.14259 4.50014 R16 2.07506 -0.00038 0.00000 -0.00084 -0.00084 2.07422 R17 2.06912 0.00032 0.00000 0.00073 0.00073 2.06985 R18 2.81393 -0.00402 0.00000 -0.04843 -0.04839 2.76554 R19 2.65148 0.00076 0.00000 0.00970 0.00903 2.66052 R20 2.27114 -0.00020 0.00000 0.00162 0.00162 2.27276 R21 2.60315 0.01190 0.00000 0.07532 0.07653 2.67968 R22 2.03782 0.00172 0.00000 0.01777 0.01779 2.05561 R23 2.80148 -0.00204 0.00000 0.00595 0.00647 2.80795 R24 2.04483 0.00060 0.00000 0.00098 0.00098 2.04581 R25 2.63612 0.00240 0.00000 -0.00562 -0.00643 2.62969 R26 2.27062 -0.00077 0.00000 0.00106 0.00106 2.27168 A1 2.07574 -0.00124 0.00000 -0.01097 -0.01122 2.06452 A2 2.08011 0.00059 0.00000 0.02270 0.02275 2.10286 A3 1.74696 0.00131 0.00000 0.00370 0.00433 1.75128 A4 2.02370 0.00081 0.00000 -0.00445 -0.00409 2.01960 A5 1.72546 0.00000 0.00000 0.00592 0.00649 1.73195 A6 1.66576 -0.00164 0.00000 -0.02494 -0.02657 1.63919 A7 2.08046 0.00113 0.00000 0.00977 0.00975 2.09021 A8 2.09802 -0.00154 0.00000 -0.02170 -0.02199 2.07603 A9 1.70862 0.00131 0.00000 0.00801 0.00984 1.71846 A10 2.03971 0.00023 0.00000 0.00763 0.00799 2.04769 A11 1.71606 -0.00080 0.00000 -0.00642 -0.00658 1.70947 A12 1.62432 -0.00013 0.00000 0.00891 0.00703 1.63135 A13 2.07005 -0.00142 0.00000 -0.00035 -0.00106 2.06898 A14 2.09488 0.00099 0.00000 -0.00007 0.00020 2.09508 A15 2.09075 0.00046 0.00000 0.00264 0.00301 2.09376 A16 2.06344 0.00138 0.00000 0.00172 0.00101 2.06445 A17 2.09502 -0.00082 0.00000 -0.00204 -0.00167 2.09335 A18 2.08605 -0.00035 0.00000 0.00382 0.00400 2.09005 A19 1.90656 0.00025 0.00000 0.02790 0.02692 1.93347 A20 1.86735 0.00060 0.00000 -0.00641 -0.00546 1.86189 A21 1.96813 -0.00023 0.00000 -0.00246 -0.00388 1.96426 A22 1.84978 -0.00015 0.00000 0.00194 0.00208 1.85186 A23 1.96055 0.00012 0.00000 -0.01458 -0.01297 1.94757 A24 1.90539 -0.00057 0.00000 -0.00607 -0.00651 1.89888 A25 1.75630 0.00017 0.00000 -0.05730 -0.06102 1.69527 A26 1.96410 0.00146 0.00000 0.00712 0.00429 1.96840 A27 1.87135 -0.00083 0.00000 0.00546 0.00654 1.87789 A28 1.92670 0.00004 0.00000 -0.00760 -0.00700 1.91970 A29 1.90859 -0.00055 0.00000 0.00606 0.00651 1.91509 A30 1.94514 -0.00063 0.00000 -0.01004 -0.00890 1.93624 A31 1.84234 0.00041 0.00000 -0.00067 -0.00107 1.84128 A32 1.88261 -0.00176 0.00000 -0.01351 -0.01353 1.86907 A33 2.28307 0.00071 0.00000 0.01039 0.01035 2.29342 A34 2.11715 0.00108 0.00000 0.00354 0.00346 2.12062 A35 1.68250 0.00052 0.00000 -0.03175 -0.02926 1.65324 A36 1.89493 -0.00255 0.00000 -0.06430 -0.06495 1.82998 A37 1.54057 0.00156 0.00000 0.03319 0.02825 1.56882 A38 1.85412 0.00282 0.00000 0.03959 0.03881 1.89293 A39 2.09587 -0.00038 0.00000 0.08443 0.08598 2.18186 A40 2.24393 -0.00229 0.00000 -0.09291 -0.09580 2.14813 A41 1.85195 0.00104 0.00000 0.04737 0.04740 1.89935 A42 1.70544 0.00163 0.00000 0.03568 0.03794 1.74337 A43 1.58171 -0.00091 0.00000 0.00496 0.00450 1.58620 A44 1.90500 -0.00433 0.00000 -0.05692 -0.05701 1.84798 A45 2.19785 0.00158 0.00000 0.01099 0.00874 2.20660 A46 2.07997 0.00215 0.00000 0.00640 0.00422 2.08419 A47 1.86255 0.00105 0.00000 0.02185 0.02261 1.88516 A48 2.28570 -0.00099 0.00000 -0.01533 -0.01574 2.26996 A49 2.13481 -0.00006 0.00000 -0.00669 -0.00708 2.12773 A50 1.90540 0.00232 0.00000 0.00910 0.00860 1.91400 A51 1.83913 -0.00032 0.00000 0.06040 0.05607 1.89521 D1 -2.98708 0.00001 0.00000 0.00374 0.00417 -2.98291 D2 -0.14196 0.00076 0.00000 0.01747 0.01760 -0.12436 D3 0.64665 -0.00056 0.00000 -0.01111 -0.01144 0.63521 D4 -2.79142 0.00019 0.00000 0.00263 0.00199 -2.78943 D5 -1.13544 0.00041 0.00000 0.00934 0.01069 -1.12475 D6 1.70968 0.00116 0.00000 0.02307 0.02412 1.73380 D7 -0.57985 0.00009 0.00000 0.08826 0.08901 -0.49084 D8 1.51945 -0.00026 0.00000 0.10366 0.10413 1.62358 D9 -2.76521 -0.00021 0.00000 0.10199 0.10286 -2.66235 D10 3.03963 0.00010 0.00000 0.07593 0.07599 3.11563 D11 -1.14425 -0.00025 0.00000 0.09134 0.09111 -1.05313 D12 0.85427 -0.00021 0.00000 0.08967 0.08984 0.94412 D13 1.24861 0.00078 0.00000 0.08313 0.08311 1.33172 D14 -2.93527 0.00043 0.00000 0.09853 0.09823 -2.83704 D15 -0.93674 0.00048 0.00000 0.09687 0.09696 -0.83978 D16 1.02262 -0.00064 0.00000 0.04389 0.04509 1.06770 D17 -0.94193 0.00312 0.00000 0.07925 0.07818 -0.86376 D18 -3.02874 0.00095 0.00000 0.06878 0.06910 -2.95964 D19 -3.13700 -0.00157 0.00000 0.03519 0.03649 -3.10051 D20 1.18163 0.00220 0.00000 0.07055 0.06958 1.25122 D21 -0.90517 0.00003 0.00000 0.06007 0.06050 -0.84467 D22 -1.08853 -0.00110 0.00000 0.02611 0.02755 -1.06098 D23 -3.05308 0.00266 0.00000 0.06147 0.06064 -2.99244 D24 1.14330 0.00049 0.00000 0.05099 0.05156 1.19486 D25 2.93675 0.00066 0.00000 0.01807 0.01831 2.95506 D26 0.04546 0.00043 0.00000 0.00776 0.00809 0.05355 D27 -0.59604 0.00018 0.00000 0.00747 0.00813 -0.58791 D28 2.79586 -0.00005 0.00000 -0.00284 -0.00209 2.79377 D29 1.11850 0.00048 0.00000 0.01798 0.01717 1.13567 D30 -1.77279 0.00025 0.00000 0.00767 0.00696 -1.76583 D31 2.78951 -0.00016 0.00000 0.07280 0.07259 2.86210 D32 -1.49866 0.00010 0.00000 0.08548 0.08556 -1.41311 D33 0.59645 -0.00033 0.00000 0.07226 0.07170 0.66815 D34 -0.73444 -0.00042 0.00000 0.06310 0.06325 -0.67118 D35 1.26058 -0.00016 0.00000 0.07578 0.07622 1.33680 D36 -2.92750 -0.00060 0.00000 0.06257 0.06236 -2.86513 D37 1.02715 -0.00136 0.00000 0.06169 0.06078 1.08793 D38 3.02216 -0.00110 0.00000 0.07437 0.07374 3.09591 D39 -1.16591 -0.00153 0.00000 0.06116 0.05989 -1.10602 D40 0.96832 0.00252 0.00000 0.05897 0.05991 1.02823 D41 -0.94349 -0.00012 0.00000 0.04405 0.04276 -0.90073 D42 3.06417 0.00233 0.00000 0.14673 0.14811 -3.07090 D43 -1.14709 0.00121 0.00000 0.04836 0.04892 -1.09817 D44 -3.05890 -0.00144 0.00000 0.03345 0.03177 -3.02713 D45 0.94876 0.00102 0.00000 0.13613 0.13711 1.08588 D46 3.08142 0.00111 0.00000 0.03974 0.04035 3.12177 D47 1.16961 -0.00153 0.00000 0.02482 0.02320 1.19281 D48 -1.10591 0.00092 0.00000 0.12750 0.12854 -0.97737 D49 -0.04486 0.00062 0.00000 -0.02978 -0.02966 -0.07452 D50 -2.89154 -0.00004 0.00000 -0.04242 -0.04208 -2.93362 D51 2.84704 0.00093 0.00000 -0.01990 -0.01987 2.82718 D52 0.00036 0.00026 0.00000 -0.03254 -0.03228 -0.03192 D53 -0.69542 0.00095 0.00000 -0.09515 -0.09313 -0.78855 D54 -2.70178 0.00021 0.00000 -0.10205 -0.10102 -2.80280 D55 1.50201 0.00093 0.00000 -0.08777 -0.08730 1.41472 D56 -0.01798 -0.00057 0.00000 -0.11619 -0.11624 -0.13422 D57 -2.09568 -0.00009 0.00000 -0.13160 -0.13167 -2.22735 D58 2.15728 0.00012 0.00000 -0.12861 -0.12909 2.02819 D59 -2.18156 -0.00081 0.00000 -0.14011 -0.13894 -2.32051 D60 2.02393 -0.00033 0.00000 -0.15551 -0.15437 1.86955 D61 -0.00630 -0.00013 0.00000 -0.15252 -0.15180 -0.15810 D62 2.05509 -0.00034 0.00000 -0.12983 -0.12974 1.92535 D63 -0.02260 0.00015 0.00000 -0.14524 -0.14517 -0.16777 D64 -2.05283 0.00035 0.00000 -0.14224 -0.14259 -2.19543 D65 -0.26012 0.00036 0.00000 0.18861 0.18654 -0.07358 D66 -1.83429 0.00053 0.00000 0.04180 0.04237 -1.79193 D67 0.11170 -0.00134 0.00000 -0.02888 -0.02950 0.08219 D68 2.84826 -0.00155 0.00000 0.01078 0.01671 2.86497 D69 1.27821 0.00181 0.00000 0.05884 0.05805 1.33626 D70 -3.05898 -0.00006 0.00000 -0.01185 -0.01382 -3.07281 D71 -0.32242 -0.00026 0.00000 0.02782 0.03240 -0.29002 D72 -0.16690 0.00081 0.00000 0.00857 0.00934 -0.15755 D73 3.00046 -0.00033 0.00000 -0.00670 -0.00463 2.99583 D74 -0.04608 0.00134 0.00000 -0.04579 -0.04579 -0.09187 D75 1.77552 0.00195 0.00000 -0.00712 -0.00694 1.76858 D76 -1.84207 0.00097 0.00000 -0.09576 -0.09589 -1.93796 D77 -1.83900 0.00055 0.00000 -0.00241 -0.00293 -1.84194 D78 -0.01740 0.00117 0.00000 0.03626 0.03591 0.01851 D79 2.64819 0.00018 0.00000 -0.05239 -0.05304 2.59516 D80 1.75384 0.00000 0.00000 -0.10685 -0.10381 1.65003 D81 -2.70775 0.00062 0.00000 -0.06818 -0.06496 -2.77271 D82 -0.04215 -0.00037 0.00000 -0.15682 -0.15391 -0.19606 D83 2.30421 0.00160 0.00000 -0.12229 -0.12429 2.17992 D84 -1.34248 0.00280 0.00000 -0.02380 -0.02802 -1.37050 D85 1.83870 -0.00003 0.00000 0.01801 0.01830 1.85700 D86 -1.28601 0.00002 0.00000 0.02960 0.02911 -1.25690 D87 -0.08266 -0.00068 0.00000 -0.03328 -0.03191 -0.11457 D88 3.07581 -0.00063 0.00000 -0.02169 -0.02110 3.05472 D89 -2.78534 0.00025 0.00000 0.04538 0.04645 -2.73889 D90 0.37314 0.00030 0.00000 0.05697 0.05726 0.43039 D91 0.15410 0.00018 0.00000 0.01642 0.01625 0.17035 D92 -3.00258 0.00013 0.00000 0.00593 0.00637 -2.99621 Item Value Threshold Converged? Maximum Force 0.011900 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.274831 0.001800 NO RMS Displacement 0.063394 0.001200 NO Predicted change in Energy=-3.375876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382932 1.357723 0.087524 2 6 0 -1.341135 -1.359044 0.395072 3 6 0 -1.086953 -0.558256 1.509302 4 6 0 -1.154111 0.837033 1.362425 5 1 0 -1.286125 2.431828 -0.055722 6 1 0 -1.127111 -2.423966 0.435858 7 1 0 -0.630316 -0.989316 2.396276 8 1 0 -0.775239 1.481238 2.151474 9 6 0 -2.366641 -0.888838 -0.634967 10 1 0 -2.262086 -1.451941 -1.575559 11 1 0 -3.356642 -1.146006 -0.234309 12 6 0 -2.307424 0.647130 -0.877589 13 1 0 -3.308881 1.080077 -0.757431 14 1 0 -2.014334 0.869433 -1.909287 15 6 0 1.486179 -1.128220 0.064645 16 6 0 0.480842 -0.713588 -0.914690 17 6 0 0.430650 0.703416 -0.934094 18 6 0 1.452771 1.159913 0.043039 19 8 0 1.950421 0.038954 0.700508 20 1 0 0.111259 -1.331971 -1.729721 21 1 0 0.194968 1.326717 -1.787301 22 8 0 1.903285 -2.215637 0.364681 23 8 0 1.826726 2.270929 0.309310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734438 0.000000 3 C 2.404169 1.395485 0.000000 4 C 1.396012 2.406970 1.404605 0.000000 5 H 1.087931 3.817977 3.380765 2.138209 0.000000 6 H 3.806304 1.086981 2.152851 3.390187 4.883203 7 H 3.377181 2.155640 1.086762 2.163044 4.259883 8 H 2.155095 3.387092 2.160807 1.086804 2.456896 9 C 2.556700 1.527657 2.518884 2.904898 3.539755 10 H 3.381267 2.177192 3.419938 3.885712 4.283231 11 H 3.204335 2.122209 2.921835 3.366474 4.137612 12 C 1.513628 2.564784 2.939346 2.526630 2.214422 13 H 2.121395 3.339101 3.571999 3.032473 2.532029 14 H 2.150430 3.275573 3.819042 3.383066 2.531219 15 C 3.796344 2.855900 3.005478 3.538019 4.513768 16 C 2.961151 2.334886 2.890994 3.203553 3.708590 17 C 2.181948 3.026491 3.140878 2.793442 2.589645 18 C 2.842942 3.778225 3.398857 2.939535 3.021436 19 O 3.636777 3.589155 3.199445 3.273100 4.095481 20 H 3.573435 2.573894 3.539155 3.983354 4.349843 21 H 2.450652 3.786248 4.007996 3.461297 2.532444 22 O 4.862606 3.355732 3.605356 4.434180 5.652257 23 O 3.344403 4.818652 4.234831 3.471382 3.138307 6 7 8 9 10 6 H 0.000000 7 H 2.479569 0.000000 8 H 4.279926 2.486879 0.000000 9 C 2.244932 3.494761 3.989245 0.000000 10 H 2.505753 4.318816 4.970415 1.101240 0.000000 11 H 2.655770 3.791752 4.388395 1.098528 1.758010 12 C 3.542586 4.026020 3.495504 1.556140 2.212537 13 H 4.296786 4.626333 3.878402 2.186193 2.859410 14 H 4.139245 4.889614 4.289457 2.199894 2.358291 15 C 2.940415 3.152038 4.034617 3.923135 4.104212 16 C 2.708299 3.503312 3.974464 2.866552 2.916431 17 C 3.752853 3.883600 3.402926 3.232582 3.508257 18 C 4.433316 3.807382 3.084279 4.386911 4.820976 19 O 3.950597 3.254715 3.408036 4.613168 5.014825 20 H 2.723187 4.206091 4.874802 2.744967 2.381371 21 H 4.556089 4.852568 4.059448 3.577485 3.715224 22 O 3.038382 3.471365 4.902449 4.581698 4.658119 23 O 5.548261 4.584940 3.284417 5.334802 5.842164 11 12 13 14 15 11 H 0.000000 12 C 2.174857 0.000000 13 H 2.287221 1.097632 0.000000 14 H 2.944374 1.095318 1.745564 0.000000 15 C 4.852072 4.293146 5.342750 4.487830 0.000000 16 C 3.921248 3.102799 4.195708 3.117865 1.463462 17 C 4.272428 2.739235 3.762602 2.637520 2.338057 18 C 5.340847 3.905070 4.829126 3.989584 2.288479 19 O 5.517512 4.581432 5.556058 4.818715 1.407884 20 H 3.781161 3.239290 4.296589 3.065383 2.269729 21 H 4.597834 2.747978 3.660385 2.259426 3.335213 22 O 5.400901 5.241063 6.267977 5.480541 1.202695 23 O 6.232035 4.597461 5.378710 4.651892 3.424916 16 17 18 19 20 16 C 0.000000 17 C 1.418025 0.000000 18 C 2.317736 1.485904 0.000000 19 O 2.309729 2.328764 1.391571 0.000000 20 H 1.087780 2.208581 3.339434 3.341851 0.000000 21 H 2.237413 1.082595 2.227114 3.305926 2.660628 22 O 2.432341 3.518002 3.420637 2.279952 2.894606 23 O 3.495271 2.439709 1.202122 2.269373 4.481223 21 22 23 21 H 0.000000 22 O 4.483040 0.000000 23 O 2.819565 4.487561 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 -1.307585 -1.369397 -0.187532 2 6 0 -1.283000 1.354779 -0.422929 3 6 0 -0.883965 0.587617 -1.518198 4 6 0 -0.940655 -0.811947 -1.413689 5 1 0 -1.207328 -2.445117 -0.059591 6 1 0 -1.086510 2.423804 -0.412685 7 1 0 -0.334707 1.049151 -2.334503 8 1 0 -0.459116 -1.429005 -2.167679 9 6 0 -2.413128 0.840957 0.467313 10 1 0 -2.430921 1.381020 1.426868 11 1 0 -3.353982 1.092024 -0.041137 12 6 0 -2.352855 -0.699618 0.678423 13 1 0 -3.324583 -1.145834 0.430572 14 1 0 -2.178826 -0.943834 1.731891 15 6 0 1.489812 1.162340 0.233309 16 6 0 0.384586 0.705720 1.076928 17 6 0 0.360153 -0.711946 1.056375 18 6 0 1.498805 -1.125819 0.196089 19 8 0 2.048317 0.019987 -0.371041 20 1 0 -0.090281 1.296445 1.857191 21 1 0 0.038002 -1.361086 1.860643 22 8 0 1.917980 2.263971 0.010702 23 8 0 1.923109 -2.223167 -0.050674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2178052 0.8576065 0.6535610 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4402309058 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 0.017050 -0.001221 0.016963 Ang= 2.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681429729 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002521529 0.001241442 -0.002256536 2 6 -0.001379192 0.006406915 -0.003253112 3 6 -0.001543617 -0.001161791 -0.003945802 4 6 0.001077411 -0.004632308 0.000853914 5 1 0.000594668 0.000027479 0.000034396 6 1 -0.000583234 0.000143195 0.000585415 7 1 -0.000778400 0.000244776 0.000358195 8 1 -0.000406623 -0.000020291 -0.000161360 9 6 0.003165949 -0.003304937 0.002944281 10 1 -0.000232438 0.002450963 0.003636043 11 1 0.000378890 -0.001113340 -0.000313391 12 6 -0.002083250 -0.001047631 -0.001517235 13 1 -0.000423683 -0.000919637 0.000531215 14 1 -0.000683665 0.000337263 -0.000125459 15 6 0.002640827 -0.001879646 0.001141544 16 6 -0.015683021 0.018952513 -0.009455255 17 6 0.006623317 -0.014687095 0.006681601 18 6 -0.000871488 0.003018324 -0.001347201 19 8 0.000792455 -0.001999477 0.000234236 20 1 0.006226322 -0.002534543 0.005486946 21 1 -0.000355888 -0.001087722 -0.000034978 22 8 0.000103308 0.001084385 -0.000235004 23 8 0.000899821 0.000481163 0.000157549 ------------------------------------------------------------------- Cartesian Forces: Max 0.018952513 RMS 0.004302196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011788835 RMS 0.001584274 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03135 -0.00526 0.00223 0.00590 0.01175 Eigenvalues --- 0.01217 0.01254 0.01640 0.01675 0.01944 Eigenvalues --- 0.02202 0.02596 0.02681 0.02715 0.03294 Eigenvalues --- 0.03460 0.03490 0.03781 0.03950 0.04037 Eigenvalues --- 0.04275 0.04534 0.04776 0.05705 0.05947 Eigenvalues --- 0.06514 0.06610 0.07296 0.08208 0.08748 Eigenvalues --- 0.09953 0.10364 0.11708 0.12112 0.12927 Eigenvalues --- 0.14011 0.15688 0.16832 0.18309 0.20167 Eigenvalues --- 0.20436 0.22466 0.22813 0.25192 0.25933 Eigenvalues --- 0.26662 0.28632 0.29712 0.30841 0.31805 Eigenvalues --- 0.32003 0.33236 0.33822 0.34097 0.34218 Eigenvalues --- 0.34798 0.34892 0.36347 0.36444 0.45099 Eigenvalues --- 0.52064 0.92909 0.943231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D28 D4 1 0.55521 0.51727 0.16641 0.15414 -0.14474 D81 D83 D33 D68 D90 1 -0.14459 -0.13222 -0.12233 0.12217 -0.12018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04949 -0.08271 -0.00100 -0.03135 2 R2 0.00215 0.00171 0.00158 -0.00526 3 R3 0.02309 -0.00230 0.00045 0.00223 4 R4 -0.39581 0.55521 0.00165 0.00590 5 R5 0.05200 -0.07049 0.00081 0.01175 6 R6 0.00255 0.00079 -0.00098 0.01217 7 R7 0.01446 -0.02306 0.00010 0.01254 8 R8 -0.48601 0.51727 0.00137 0.01640 9 R9 -0.04177 0.06888 -0.00114 0.01675 10 R10 -0.00028 0.00131 -0.00274 0.01944 11 R11 -0.00030 0.00043 0.00036 0.02202 12 R12 -0.00340 -0.00130 0.00185 0.02596 13 R13 -0.00217 0.00039 0.00006 0.02681 14 R14 0.00861 0.00782 -0.00357 0.02715 15 R15 0.05548 0.03917 -0.00081 0.03294 16 R16 -0.00151 -0.00072 0.00044 0.03460 17 R17 0.00032 0.00153 -0.00053 0.03490 18 R18 0.02070 -0.02517 -0.00067 0.03781 19 R19 -0.00119 0.01453 0.00029 0.03950 20 R20 -0.00213 0.00143 0.00081 0.04037 21 R21 0.05215 -0.09660 -0.00328 0.04275 22 R22 0.00740 -0.00769 -0.00188 0.04534 23 R23 0.01459 -0.02705 0.00077 0.04776 24 R24 0.00604 -0.00141 0.00161 0.05705 25 R25 0.00790 0.00371 -0.00097 0.05947 26 R26 -0.00190 -0.00096 -0.00043 0.06514 27 A1 -0.02322 -0.00590 0.00019 0.06610 28 A2 -0.02102 0.04323 0.00004 0.07296 29 A3 -0.00278 -0.00372 -0.00053 0.08208 30 A4 -0.01444 0.00578 -0.00015 0.08748 31 A5 0.04795 -0.00359 -0.00121 0.09953 32 A6 0.08421 -0.08614 0.00259 0.10364 33 A7 -0.02519 0.00200 -0.00163 0.11708 34 A8 -0.02054 0.04710 0.00532 0.12112 35 A9 0.01878 -0.01178 -0.00116 0.12927 36 A10 -0.00749 0.00144 0.00089 0.14011 37 A11 0.04014 -0.04820 0.00485 0.15688 38 A12 0.07776 -0.06876 0.00853 0.16832 39 A13 -0.01711 0.01505 -0.00258 0.18309 40 A14 0.00703 0.00049 0.00577 0.20167 41 A15 0.01998 -0.02301 -0.00297 0.20436 42 A16 -0.01837 0.00394 -0.00141 0.22466 43 A17 0.01193 0.00570 -0.00023 0.22813 44 A18 0.02142 -0.01832 -0.00755 0.25192 45 A19 0.00126 0.01048 -0.00335 0.25933 46 A20 0.00308 -0.01985 -0.00174 0.26662 47 A21 -0.01297 0.01199 0.00161 0.28632 48 A22 0.00627 0.00578 0.00484 0.29712 49 A23 -0.00556 -0.00239 -0.00007 0.30841 50 A24 0.00980 -0.00769 -0.00467 0.31805 51 A25 -0.04211 0.09328 -0.00351 0.32003 52 A26 -0.02190 0.00517 -0.00113 0.33236 53 A27 0.00844 -0.00986 -0.00100 0.33822 54 A28 0.00024 0.00776 -0.00025 0.34097 55 A29 0.00256 -0.01302 -0.00084 0.34218 56 A30 0.00780 0.01329 -0.00058 0.34798 57 A31 0.00473 -0.00494 -0.00084 0.34892 58 A32 0.00462 -0.01064 0.00033 0.36347 59 A33 -0.00771 0.00401 -0.00016 0.36444 60 A34 0.00317 0.00713 0.00121 0.45099 61 A35 0.04188 -0.07267 -0.00640 0.52064 62 A36 0.02099 -0.02715 -0.00126 0.92909 63 A37 0.09773 -0.02636 0.00030 0.94323 64 A38 -0.00742 0.00626 0.000001000.00000 65 A39 -0.01744 0.03925 0.000001000.00000 66 A40 -0.03700 0.00176 0.000001000.00000 67 A41 0.01220 -0.01371 0.000001000.00000 68 A42 0.02860 -0.11774 0.000001000.00000 69 A43 0.09349 0.01103 0.000001000.00000 70 A44 -0.00746 0.03989 0.000001000.00000 71 A45 -0.06397 -0.00599 0.000001000.00000 72 A46 -0.00658 0.02771 0.000001000.00000 73 A47 0.00568 -0.02808 0.000001000.00000 74 A48 -0.00493 0.00702 0.000001000.00000 75 A49 -0.00059 0.02208 0.000001000.00000 76 A50 0.01146 -0.00222 0.000001000.00000 77 A51 -0.09747 0.01708 0.000001000.00000 78 D1 -0.03323 -0.00651 0.000001000.00000 79 D2 0.02877 -0.04346 0.000001000.00000 80 D3 0.10679 -0.10779 0.000001000.00000 81 D4 0.16879 -0.14474 0.000001000.00000 82 D5 0.01392 -0.01513 0.000001000.00000 83 D6 0.07592 -0.05208 0.000001000.00000 84 D7 -0.13789 0.08863 0.000001000.00000 85 D8 -0.14261 0.06882 0.000001000.00000 86 D9 -0.13230 0.06161 0.000001000.00000 87 D10 0.00093 -0.00679 0.000001000.00000 88 D11 -0.00379 -0.02659 0.000001000.00000 89 D12 0.00652 -0.03380 0.000001000.00000 90 D13 -0.09317 0.03995 0.000001000.00000 91 D14 -0.09789 0.02015 0.000001000.00000 92 D15 -0.08758 0.01294 0.000001000.00000 93 D16 -0.01069 -0.01352 0.000001000.00000 94 D17 -0.01861 -0.00255 0.000001000.00000 95 D18 -0.03495 -0.01920 0.000001000.00000 96 D19 -0.02119 -0.02201 0.000001000.00000 97 D20 -0.02911 -0.01103 0.000001000.00000 98 D21 -0.04545 -0.02769 0.000001000.00000 99 D22 -0.01011 -0.03533 0.000001000.00000 100 D23 -0.01802 -0.02436 0.000001000.00000 101 D24 -0.03436 -0.04101 0.000001000.00000 102 D25 0.03334 -0.02392 0.000001000.00000 103 D26 -0.01546 0.01399 0.000001000.00000 104 D27 -0.11552 0.11624 0.000001000.00000 105 D28 -0.16432 0.15414 0.000001000.00000 106 D29 -0.01869 0.04024 0.000001000.00000 107 D30 -0.06749 0.07814 0.000001000.00000 108 D31 0.05616 -0.10811 0.000001000.00000 109 D32 0.06594 -0.10704 0.000001000.00000 110 D33 0.07247 -0.12233 0.000001000.00000 111 D34 -0.09306 0.02845 0.000001000.00000 112 D35 -0.08328 0.02952 0.000001000.00000 113 D36 -0.07675 0.01423 0.000001000.00000 114 D37 -0.00683 -0.06308 0.000001000.00000 115 D38 0.00296 -0.06201 0.000001000.00000 116 D39 0.00949 -0.07730 0.000001000.00000 117 D40 -0.01992 -0.03729 0.000001000.00000 118 D41 -0.02921 -0.01596 0.000001000.00000 119 D42 -0.02537 -0.00453 0.000001000.00000 120 D43 -0.00897 -0.02373 0.000001000.00000 121 D44 -0.01826 -0.00240 0.000001000.00000 122 D45 -0.01442 0.00903 0.000001000.00000 123 D46 -0.02195 -0.00515 0.000001000.00000 124 D47 -0.03124 0.01618 0.000001000.00000 125 D48 -0.02740 0.02761 0.000001000.00000 126 D49 0.02686 -0.00282 0.000001000.00000 127 D50 -0.03345 0.03006 0.000001000.00000 128 D51 0.07380 -0.03738 0.000001000.00000 129 D52 0.01348 -0.00450 0.000001000.00000 130 D53 0.09262 -0.05054 0.000001000.00000 131 D54 0.08486 -0.03557 0.000001000.00000 132 D55 0.07228 -0.02852 0.000001000.00000 133 D56 0.04838 0.01756 0.000001000.00000 134 D57 0.05027 0.03567 0.000001000.00000 135 D58 0.03836 0.04174 0.000001000.00000 136 D59 0.06117 -0.00386 0.000001000.00000 137 D60 0.06307 0.01425 0.000001000.00000 138 D61 0.05116 0.02032 0.000001000.00000 139 D62 0.05072 -0.00481 0.000001000.00000 140 D63 0.05261 0.01330 0.000001000.00000 141 D64 0.04070 0.01937 0.000001000.00000 142 D65 0.00012 -0.01985 0.000001000.00000 143 D66 -0.05731 0.04329 0.000001000.00000 144 D67 -0.02051 -0.01190 0.000001000.00000 145 D68 -0.20469 0.12217 0.000001000.00000 146 D69 -0.04997 0.08753 0.000001000.00000 147 D70 -0.01318 0.03234 0.000001000.00000 148 D71 -0.19735 0.16641 0.000001000.00000 149 D72 0.03497 0.02568 0.000001000.00000 150 D73 0.02862 -0.01322 0.000001000.00000 151 D74 0.01641 0.02779 0.000001000.00000 152 D75 0.05029 -0.09305 0.000001000.00000 153 D76 -0.08567 0.02796 0.000001000.00000 154 D77 -0.03553 0.11652 0.000001000.00000 155 D78 -0.00166 -0.00432 0.000001000.00000 156 D79 -0.13761 0.11669 0.000001000.00000 157 D80 0.13959 -0.02375 0.000001000.00000 158 D81 0.17346 -0.14459 0.000001000.00000 159 D82 0.03750 -0.02358 0.000001000.00000 160 D83 0.13614 -0.13222 0.000001000.00000 161 D84 -0.06724 0.02305 0.000001000.00000 162 D85 0.04572 -0.02752 0.000001000.00000 163 D86 0.03916 -0.07057 0.000001000.00000 164 D87 0.02384 0.02007 0.000001000.00000 165 D88 0.01728 -0.02297 0.000001000.00000 166 D89 0.17062 -0.07713 0.000001000.00000 167 D90 0.16406 -0.12018 0.000001000.00000 168 D91 -0.03586 -0.03119 0.000001000.00000 169 D92 -0.03004 0.00743 0.000001000.00000 RFO step: Lambda0=3.168572706D-05 Lambda=-6.16481416D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.04967609 RMS(Int)= 0.00159235 Iteration 2 RMS(Cart)= 0.00188229 RMS(Int)= 0.00066704 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00066704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63808 0.00024 0.00000 -0.00379 -0.00357 2.63451 R2 2.05589 0.00007 0.00000 0.00037 0.00037 2.05626 R3 2.86034 0.00162 0.00000 0.02069 0.02048 2.88083 R4 4.12328 -0.00028 0.00000 -0.02490 -0.02528 4.09801 R5 2.63708 -0.00512 0.00000 -0.02423 -0.02450 2.61258 R6 2.05410 -0.00023 0.00000 -0.00047 -0.00047 2.05363 R7 2.88685 -0.00658 0.00000 -0.04675 -0.04742 2.83943 R8 4.41229 -0.00051 0.00000 0.10076 0.10199 4.51429 R9 2.65432 -0.00382 0.00000 -0.00571 -0.00572 2.64860 R10 2.05368 -0.00013 0.00000 -0.00003 -0.00003 2.05365 R11 2.05376 -0.00027 0.00000 -0.00053 -0.00053 2.05323 R12 2.08104 -0.00423 0.00000 -0.01835 -0.01909 2.06195 R13 2.07592 -0.00019 0.00000 0.00056 0.00056 2.07647 R14 2.94068 -0.00171 0.00000 0.01316 0.01360 2.95428 R15 4.50014 0.00040 0.00000 0.20400 0.20368 4.70382 R16 2.07422 0.00009 0.00000 -0.00114 -0.00114 2.07308 R17 2.06985 0.00000 0.00000 0.00103 0.00103 2.07088 R18 2.76554 0.00343 0.00000 0.02301 0.02283 2.78837 R19 2.66052 -0.00174 0.00000 -0.00174 -0.00146 2.65905 R20 2.27276 -0.00101 0.00000 -0.00237 -0.00237 2.27039 R21 2.67968 -0.01179 0.00000 -0.06344 -0.06415 2.61553 R22 2.05561 -0.00472 0.00000 -0.02122 -0.02067 2.03494 R23 2.80795 0.00094 0.00000 -0.00080 -0.00088 2.80708 R24 2.04581 -0.00052 0.00000 -0.00040 -0.00040 2.04541 R25 2.62969 0.00020 0.00000 -0.00376 -0.00334 2.62635 R26 2.27168 0.00076 0.00000 -0.00077 -0.00077 2.27092 A1 2.06452 0.00065 0.00000 -0.00993 -0.01041 2.05410 A2 2.10286 -0.00107 0.00000 -0.00325 -0.00312 2.09974 A3 1.75128 -0.00097 0.00000 -0.01601 -0.01604 1.73524 A4 2.01960 0.00023 0.00000 0.01232 0.01287 2.03247 A5 1.73195 0.00002 0.00000 -0.01101 -0.01079 1.72116 A6 1.63919 0.00135 0.00000 0.03024 0.02926 1.66846 A7 2.09021 -0.00082 0.00000 -0.00789 -0.00772 2.08249 A8 2.07603 0.00141 0.00000 0.00737 0.00738 2.08342 A9 1.71846 -0.00066 0.00000 -0.01934 -0.01968 1.69878 A10 2.04769 -0.00088 0.00000 0.00417 0.00391 2.05160 A11 1.70947 0.00076 0.00000 0.00875 0.00939 1.71886 A12 1.63135 0.00069 0.00000 0.00220 0.00191 1.63326 A13 2.06898 0.00028 0.00000 -0.00488 -0.00537 2.06361 A14 2.09508 0.00031 0.00000 0.00866 0.00890 2.10398 A15 2.09376 -0.00063 0.00000 -0.00199 -0.00176 2.09200 A16 2.06445 -0.00043 0.00000 0.00395 0.00395 2.06840 A17 2.09335 0.00009 0.00000 -0.00409 -0.00412 2.08923 A18 2.09005 0.00034 0.00000 0.00217 0.00215 2.09220 A19 1.93347 -0.00009 0.00000 -0.00496 -0.00646 1.92702 A20 1.86189 -0.00071 0.00000 -0.00827 -0.00765 1.85424 A21 1.96426 0.00079 0.00000 0.00048 0.00019 1.96445 A22 1.85186 0.00005 0.00000 -0.00694 -0.00715 1.84470 A23 1.94757 -0.00097 0.00000 0.00898 0.01024 1.95782 A24 1.89888 0.00094 0.00000 0.00980 0.00979 1.90867 A25 1.69527 -0.00013 0.00000 -0.04218 -0.04398 1.65130 A26 1.96840 -0.00182 0.00000 -0.01334 -0.01454 1.95386 A27 1.87789 0.00122 0.00000 0.01369 0.01433 1.89222 A28 1.91970 0.00041 0.00000 -0.00155 -0.00145 1.91824 A29 1.91509 0.00019 0.00000 -0.00191 -0.00145 1.91364 A30 1.93624 0.00040 0.00000 0.00568 0.00596 1.94220 A31 1.84128 -0.00026 0.00000 -0.00151 -0.00172 1.83956 A32 1.86907 0.00063 0.00000 0.00237 0.00191 1.87098 A33 2.29342 0.00008 0.00000 0.00075 0.00096 2.29438 A34 2.12062 -0.00071 0.00000 -0.00302 -0.00280 2.11782 A35 1.65324 0.00009 0.00000 -0.03927 -0.03951 1.61373 A36 1.82998 0.00167 0.00000 0.01238 0.01034 1.84032 A37 1.56882 -0.00101 0.00000 0.00128 -0.00028 1.56854 A38 1.89293 -0.00039 0.00000 -0.00877 -0.00860 1.88433 A39 2.18186 -0.00319 0.00000 -0.08049 -0.08018 2.10167 A40 2.14813 0.00323 0.00000 0.09483 0.09427 2.24240 A41 1.89935 -0.00046 0.00000 -0.01523 -0.01717 1.88217 A42 1.74337 0.00036 0.00000 0.03616 0.03604 1.77941 A43 1.58620 -0.00008 0.00000 -0.03860 -0.03827 1.54793 A44 1.84798 0.00258 0.00000 0.02366 0.02412 1.87210 A45 2.20660 -0.00136 0.00000 -0.01758 -0.01889 2.18771 A46 2.08419 -0.00119 0.00000 0.00814 0.00873 2.09292 A47 1.88516 -0.00067 0.00000 -0.00682 -0.00717 1.87799 A48 2.26996 0.00090 0.00000 0.00291 0.00309 2.27305 A49 2.12773 -0.00021 0.00000 0.00389 0.00406 2.13179 A50 1.91400 -0.00217 0.00000 -0.00785 -0.00775 1.90625 A51 1.89521 -0.00041 0.00000 -0.02145 -0.01998 1.87522 D1 -2.98291 0.00002 0.00000 -0.00156 -0.00143 -2.98434 D2 -0.12436 0.00009 0.00000 0.00679 0.00678 -0.11758 D3 0.63521 0.00037 0.00000 -0.00285 -0.00331 0.63189 D4 -2.78943 0.00044 0.00000 0.00551 0.00490 -2.78453 D5 -1.12475 -0.00032 0.00000 -0.02795 -0.02724 -1.15199 D6 1.73380 -0.00025 0.00000 -0.01960 -0.01903 1.71477 D7 -0.49084 -0.00056 0.00000 0.05123 0.05132 -0.43952 D8 1.62358 -0.00063 0.00000 0.04984 0.05007 1.67365 D9 -2.66235 -0.00006 0.00000 0.05470 0.05513 -2.60722 D10 3.11563 -0.00035 0.00000 0.05563 0.05544 -3.11212 D11 -1.05313 -0.00041 0.00000 0.05425 0.05419 -0.99894 D12 0.94412 0.00015 0.00000 0.05911 0.05925 1.00337 D13 1.33172 -0.00110 0.00000 0.05051 0.04995 1.38167 D14 -2.83704 -0.00117 0.00000 0.04912 0.04870 -2.78833 D15 -0.83978 -0.00060 0.00000 0.05398 0.05376 -0.78602 D16 1.06770 0.00072 0.00000 0.08896 0.08901 1.15672 D17 -0.86376 -0.00214 0.00000 0.05212 0.05252 -0.81124 D18 -2.95964 -0.00095 0.00000 0.04763 0.04814 -2.91150 D19 -3.10051 0.00113 0.00000 0.07019 0.07026 -3.03025 D20 1.25122 -0.00173 0.00000 0.03336 0.03377 1.28498 D21 -0.84467 -0.00054 0.00000 0.02887 0.02939 -0.81527 D22 -1.06098 0.00167 0.00000 0.08764 0.08803 -0.97295 D23 -2.99244 -0.00119 0.00000 0.05080 0.05154 -2.94091 D24 1.19486 0.00000 0.00000 0.04631 0.04716 1.24202 D25 2.95506 -0.00049 0.00000 -0.01706 -0.01661 2.93845 D26 0.05355 -0.00020 0.00000 -0.02504 -0.02473 0.02882 D27 -0.58791 -0.00148 0.00000 -0.00601 -0.00570 -0.59361 D28 2.79377 -0.00120 0.00000 -0.01399 -0.01382 2.77995 D29 1.13567 -0.00073 0.00000 -0.01298 -0.01333 1.12234 D30 -1.76583 -0.00044 0.00000 -0.02096 -0.02145 -1.78728 D31 2.86210 0.00047 0.00000 0.06210 0.06275 2.92484 D32 -1.41311 0.00008 0.00000 0.04674 0.04691 -1.36619 D33 0.66815 0.00123 0.00000 0.05372 0.05409 0.72224 D34 -0.67118 -0.00051 0.00000 0.07010 0.07079 -0.60039 D35 1.33680 -0.00090 0.00000 0.05474 0.05496 1.39175 D36 -2.86513 0.00025 0.00000 0.06172 0.06214 -2.80300 D37 1.08793 0.00058 0.00000 0.08190 0.08316 1.17108 D38 3.09591 0.00019 0.00000 0.06654 0.06732 -3.11995 D39 -1.10602 0.00134 0.00000 0.07352 0.07451 -1.03152 D40 1.02823 0.00027 0.00000 0.05128 0.05132 1.07955 D41 -0.90073 0.00034 0.00000 0.07051 0.07092 -0.82981 D42 -3.07090 -0.00303 0.00000 -0.03167 -0.03062 -3.10153 D43 -1.09817 0.00110 0.00000 0.06218 0.06200 -1.03616 D44 -3.02713 0.00117 0.00000 0.08142 0.08160 -2.94552 D45 1.08588 -0.00220 0.00000 -0.02077 -0.01994 1.06594 D46 3.12177 0.00176 0.00000 0.05625 0.05625 -3.10517 D47 1.19281 0.00182 0.00000 0.07549 0.07585 1.26866 D48 -0.97737 -0.00154 0.00000 -0.02670 -0.02569 -1.00306 D49 -0.07452 0.00000 0.00000 -0.02625 -0.02643 -0.10095 D50 -2.93362 -0.00004 0.00000 -0.03354 -0.03362 -2.96723 D51 2.82718 -0.00016 0.00000 -0.01677 -0.01686 2.81032 D52 -0.03192 -0.00019 0.00000 -0.02406 -0.02404 -0.05596 D53 -0.78855 -0.00024 0.00000 -0.06904 -0.06758 -0.85613 D54 -2.80280 0.00062 0.00000 -0.05293 -0.05152 -2.85432 D55 1.41472 -0.00001 0.00000 -0.06539 -0.06453 1.35018 D56 -0.13422 0.00052 0.00000 -0.06516 -0.06523 -0.19945 D57 -2.22735 0.00004 0.00000 -0.07244 -0.07285 -2.30020 D58 2.02819 0.00001 0.00000 -0.07277 -0.07338 1.95480 D59 -2.32051 0.00080 0.00000 -0.06600 -0.06486 -2.38537 D60 1.86955 0.00032 0.00000 -0.07328 -0.07248 1.79708 D61 -0.15810 0.00029 0.00000 -0.07361 -0.07301 -0.23111 D62 1.92535 0.00073 0.00000 -0.06875 -0.06824 1.85711 D63 -0.16777 0.00025 0.00000 -0.07603 -0.07586 -0.24363 D64 -2.19543 0.00022 0.00000 -0.07636 -0.07639 -2.27182 D65 -0.07358 -0.00129 0.00000 0.04985 0.04853 -0.02505 D66 -1.79193 -0.00119 0.00000 -0.00176 -0.00051 -1.79243 D67 0.08219 0.00057 0.00000 -0.00492 -0.00531 0.07688 D68 2.86497 0.00037 0.00000 0.03420 0.03238 2.89735 D69 1.33626 -0.00101 0.00000 0.00682 0.00839 1.34465 D70 -3.07281 0.00074 0.00000 0.00366 0.00359 -3.06922 D71 -0.29002 0.00055 0.00000 0.04278 0.04128 -0.24875 D72 -0.15755 -0.00018 0.00000 0.01253 0.01278 -0.14477 D73 2.99583 -0.00034 0.00000 0.00496 0.00495 3.00078 D74 -0.09187 -0.00115 0.00000 -0.08965 -0.08952 -0.18140 D75 1.76858 0.00021 0.00000 -0.04447 -0.04515 1.72343 D76 -1.93796 0.00011 0.00000 -0.01395 -0.01439 -1.95235 D77 -1.84194 -0.00178 0.00000 -0.04817 -0.04706 -1.88899 D78 0.01851 -0.00042 0.00000 -0.00299 -0.00268 0.01583 D79 2.59516 -0.00051 0.00000 0.02754 0.02808 2.62324 D80 1.65003 0.00000 0.00000 -0.04310 -0.04231 1.60772 D81 -2.77271 0.00136 0.00000 0.00208 0.00206 -2.77064 D82 -0.19606 0.00127 0.00000 0.03260 0.03282 -0.16324 D83 2.17992 -0.00082 0.00000 -0.08194 -0.07953 2.10039 D84 -1.37050 -0.00202 0.00000 -0.06478 -0.06434 -1.43483 D85 1.85700 0.00064 0.00000 0.01477 0.01391 1.87091 D86 -1.25690 0.00002 0.00000 0.01543 0.01492 -1.24198 D87 -0.11457 0.00020 0.00000 0.01012 0.01001 -0.10456 D88 3.05472 -0.00042 0.00000 0.01078 0.01102 3.06573 D89 -2.73889 0.00047 0.00000 -0.00729 -0.00760 -2.74649 D90 0.43039 -0.00015 0.00000 -0.00663 -0.00659 0.42380 D91 0.17035 -0.00023 0.00000 -0.01575 -0.01569 0.15466 D92 -2.99621 0.00035 0.00000 -0.01635 -0.01660 -3.01281 Item Value Threshold Converged? Maximum Force 0.011789 0.000450 NO RMS Force 0.001584 0.000300 NO Maximum Displacement 0.214321 0.001800 NO RMS Displacement 0.050142 0.001200 NO Predicted change in Energy=-3.171927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386229 1.351427 0.055639 2 6 0 -1.353957 -1.349580 0.406542 3 6 0 -1.080899 -0.545958 1.497867 4 6 0 -1.158819 0.843825 1.333995 5 1 0 -1.295783 2.426635 -0.084967 6 1 0 -1.117471 -2.409228 0.453554 7 1 0 -0.609967 -0.960646 2.385152 8 1 0 -0.795374 1.502437 2.118005 9 6 0 -2.390363 -0.912390 -0.589664 10 1 0 -2.336257 -1.527008 -1.489610 11 1 0 -3.366010 -1.135077 -0.135864 12 6 0 -2.305364 0.614943 -0.912238 13 1 0 -3.305324 1.061565 -0.848358 14 1 0 -1.975604 0.785941 -1.943226 15 6 0 1.471355 -1.127393 0.013279 16 6 0 0.473625 -0.640869 -0.958857 17 6 0 0.461433 0.741995 -0.902192 18 6 0 1.477564 1.151053 0.101145 19 8 0 1.961200 -0.003833 0.704380 20 1 0 0.126939 -1.282090 -1.751470 21 1 0 0.221873 1.400417 -1.727206 22 8 0 1.866628 -2.234615 0.260818 23 8 0 1.853975 2.246054 0.422724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723896 0.000000 3 C 2.402773 1.382519 0.000000 4 C 1.394120 2.389408 1.401578 0.000000 5 H 1.088128 3.808512 3.374589 2.130141 0.000000 6 H 3.791187 1.086734 2.136283 3.370347 4.869022 7 H 3.372669 2.149346 1.086746 2.159232 4.248000 8 H 2.150644 3.372703 2.159171 1.086524 2.440828 9 C 2.559213 1.502564 2.491336 2.881225 3.549918 10 H 3.402313 2.142845 3.385765 3.870395 4.322835 11 H 3.184165 2.094893 2.870169 3.308811 4.119979 12 C 1.524468 2.550236 2.942042 2.532295 2.232903 13 H 2.141064 3.346076 3.610674 3.068805 2.546456 14 H 2.159305 3.235475 3.796785 3.377968 2.570439 15 C 3.783138 2.861190 3.009330 3.542288 4.505310 16 C 2.908178 2.388857 2.908788 3.182195 3.647474 17 C 2.168572 3.063186 3.130159 2.763353 2.567815 18 C 2.871155 3.789979 3.372894 2.926573 3.058300 19 O 3.669180 3.590266 3.190280 3.293852 4.139828 20 H 3.534223 2.618133 3.543861 3.961412 4.307669 21 H 2.401443 3.820812 3.985811 3.403977 2.460356 22 O 4.845914 3.343156 3.615214 4.447677 5.643373 23 O 3.381424 4.818679 4.191031 3.445807 3.195517 6 7 8 9 10 6 H 0.000000 7 H 2.467189 0.000000 8 H 4.263247 2.484456 0.000000 9 C 2.224654 3.467228 3.963188 0.000000 10 H 2.457568 4.279559 4.956486 1.091139 0.000000 11 H 2.650813 3.739215 4.317937 1.098823 1.745460 12 C 3.524499 4.028602 3.500013 1.563338 2.218619 13 H 4.304426 4.670105 3.910695 2.191022 2.837430 14 H 4.085346 4.863166 4.289512 2.210991 2.384444 15 C 2.922150 3.159981 4.060042 3.914413 4.112940 16 C 2.766511 3.529706 3.958687 2.900423 2.993723 17 C 3.776400 3.854026 3.358486 3.311708 3.649727 18 C 4.419729 3.746164 3.058994 4.438004 4.924200 19 O 3.914979 3.217357 3.444689 4.629917 5.059822 20 H 2.771484 4.214023 4.855625 2.797013 2.489155 21 H 4.589440 4.814360 3.978800 3.669722 3.894907 22 O 2.995410 3.502758 4.949844 4.538014 4.607488 23 O 5.522870 4.495003 3.232026 5.386567 5.954079 11 12 13 14 15 11 H 0.000000 12 C 2.188675 0.000000 13 H 2.310101 1.097029 0.000000 14 H 2.981626 1.095864 1.744379 0.000000 15 C 4.839670 4.260977 5.324530 4.401169 0.000000 16 C 3.957822 3.049920 4.146196 3.000582 1.475541 17 C 4.331279 2.769731 3.780672 2.650440 2.313578 18 C 5.361229 3.952835 4.877047 4.029532 2.280148 19 O 5.510435 4.604336 5.593062 4.809573 1.407110 20 H 3.851297 3.196739 4.253089 2.955370 2.223898 21 H 4.672687 2.769128 3.650797 2.291976 3.313656 22 O 5.361609 5.186671 6.232509 5.361373 1.201439 23 O 6.244382 4.662911 5.443990 4.732370 3.419676 16 17 18 19 20 16 C 0.000000 17 C 1.384078 0.000000 18 C 2.311381 1.485441 0.000000 19 O 2.320573 2.320913 1.389805 0.000000 20 H 1.076842 2.220378 3.343135 3.321092 0.000000 21 H 2.195583 1.082384 2.231996 3.302997 2.684296 22 O 2.442968 3.491042 3.411688 2.276419 2.825442 23 O 3.485463 2.440649 1.201717 2.269981 4.489718 21 22 23 21 H 0.000000 22 O 4.457681 0.000000 23 O 2.828613 4.483611 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 -1.284864 -1.398950 -0.111854 2 6 0 -1.321516 1.299070 -0.484624 3 6 0 -0.888706 0.501529 -1.527678 4 6 0 -0.928706 -0.889368 -1.359672 5 1 0 -1.167900 -2.468652 0.049637 6 1 0 -1.124556 2.367390 -0.514446 7 1 0 -0.333418 0.930604 -2.357478 8 1 0 -0.448492 -1.536558 -2.088421 9 6 0 -2.449802 0.824512 0.386850 10 1 0 -2.527667 1.445816 1.280440 11 1 0 -3.373174 1.003770 -0.181184 12 6 0 -2.341327 -0.696137 0.733096 13 1 0 -3.307649 -1.184454 0.556344 14 1 0 -2.129161 -0.847522 1.797514 15 6 0 1.444120 1.197183 0.241517 16 6 0 0.359067 0.674816 1.094168 17 6 0 0.410090 -0.707644 1.050873 18 6 0 1.553625 -1.079469 0.178744 19 8 0 2.057715 0.091247 -0.375220 20 1 0 -0.104826 1.305377 1.833618 21 1 0 0.101665 -1.370923 1.848677 22 8 0 1.820404 2.318554 0.030819 23 8 0 2.009793 -2.159564 -0.084753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2260464 0.8544818 0.6527390 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2501244684 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.31D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.008933 -0.000273 -0.013528 Ang= 1.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681784489 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004491347 0.002227731 0.000457121 2 6 0.003261138 -0.003886960 0.002333320 3 6 0.000353943 -0.000752777 0.001670868 4 6 -0.000925522 0.001881535 0.001567820 5 1 -0.000571685 -0.000192714 -0.001011178 6 1 -0.000422678 -0.000451090 0.000058379 7 1 -0.000316296 0.000034143 0.000069123 8 1 0.000517499 0.000068854 -0.000213884 9 6 -0.002124800 0.004597255 -0.001438586 10 1 0.000020521 0.000783904 -0.003310634 11 1 -0.000683611 0.000706558 -0.000575226 12 6 0.002267227 -0.002441197 0.001433856 13 1 0.000249312 -0.000203290 0.001579024 14 1 -0.000245304 -0.000468390 -0.000318105 15 6 -0.001682066 0.000084530 -0.001349089 16 6 0.003894848 -0.007867106 0.006420650 17 6 -0.000700612 0.004582557 -0.005199547 18 6 -0.000164410 0.001383319 0.001268243 19 8 0.000909441 -0.000092891 0.000027756 20 1 -0.000691808 -0.000837762 -0.002988466 21 1 0.000649409 0.001019929 0.000322569 22 8 0.000507278 -0.000739697 -0.000197633 23 8 0.000389525 0.000563559 -0.000606378 ------------------------------------------------------------------- Cartesian Forces: Max 0.007867106 RMS 0.002136649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005852016 RMS 0.001023717 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03167 -0.00199 0.00231 0.00588 0.01193 Eigenvalues --- 0.01208 0.01262 0.01625 0.01706 0.02034 Eigenvalues --- 0.02217 0.02584 0.02680 0.02881 0.03290 Eigenvalues --- 0.03461 0.03483 0.03780 0.03936 0.04039 Eigenvalues --- 0.04368 0.04594 0.04850 0.05669 0.05958 Eigenvalues --- 0.06441 0.06608 0.07245 0.08196 0.08730 Eigenvalues --- 0.09981 0.10415 0.11695 0.12270 0.12888 Eigenvalues --- 0.13980 0.15711 0.17274 0.18308 0.20360 Eigenvalues --- 0.20528 0.22549 0.22795 0.25328 0.25964 Eigenvalues --- 0.26748 0.28647 0.29797 0.30911 0.31866 Eigenvalues --- 0.32221 0.33254 0.33832 0.34096 0.34221 Eigenvalues --- 0.34805 0.34902 0.36348 0.36444 0.45243 Eigenvalues --- 0.52178 0.92919 0.943281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D28 D81 1 0.54870 0.52727 0.16435 0.15235 -0.15108 D4 D83 D90 D79 D68 1 -0.14356 -0.13658 -0.12255 0.12009 0.11656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04520 -0.08042 0.00115 -0.03167 2 R2 0.00195 0.00174 -0.00055 -0.00199 3 R3 0.01956 -0.00499 0.00116 0.00231 4 R4 -0.38038 0.54870 0.00022 0.00588 5 R5 0.05498 -0.07146 0.00044 0.01193 6 R6 0.00249 0.00071 0.00025 0.01208 7 R7 0.02496 -0.02289 -0.00066 0.01262 8 R8 -0.49190 0.52727 0.00090 0.01625 9 R9 -0.03987 0.06885 0.00092 0.01706 10 R10 -0.00027 0.00128 0.00101 0.02034 11 R11 -0.00018 0.00042 -0.00068 0.02217 12 R12 0.00169 -0.00335 0.00090 0.02584 13 R13 -0.00217 0.00051 -0.00010 0.02680 14 R14 0.00450 0.00759 0.00134 0.02881 15 R15 0.00947 0.07325 0.00043 0.03290 16 R16 -0.00118 -0.00082 -0.00034 0.03461 17 R17 0.00005 0.00169 -0.00015 0.03483 18 R18 0.01448 -0.02470 -0.00049 0.03780 19 R19 -0.00101 0.01502 -0.00006 0.03936 20 R20 -0.00149 0.00152 -0.00016 0.04039 21 R21 0.06484 -0.09657 0.00086 0.04368 22 R22 0.00928 -0.00730 0.00071 0.04594 23 R23 0.01432 -0.02659 -0.00241 0.04850 24 R24 0.00576 -0.00139 -0.00034 0.05669 25 R25 0.00736 0.00239 0.00194 0.05958 26 R26 -0.00161 -0.00096 0.00003 0.06441 27 A1 -0.01945 -0.00768 0.00010 0.06608 28 A2 -0.01573 0.04276 -0.00061 0.07245 29 A3 -0.00432 -0.00365 -0.00027 0.08196 30 A4 -0.02068 0.00801 0.00085 0.08730 31 A5 0.04646 -0.00396 0.00002 0.09981 32 A6 0.07969 -0.08511 -0.00105 0.10415 33 A7 -0.02321 0.00250 0.00032 0.11695 34 A8 -0.01996 0.04579 -0.00249 0.12270 35 A9 0.02007 -0.01397 0.00050 0.12888 36 A10 -0.00659 0.00105 0.00009 0.13980 37 A11 0.03423 -0.04719 -0.00109 0.15711 38 A12 0.07634 -0.06728 -0.00423 0.17274 39 A13 -0.01400 0.01351 0.00164 0.18308 40 A14 0.00415 0.00148 -0.00300 0.20360 41 A15 0.01830 -0.02182 -0.00399 0.20528 42 A16 -0.02068 0.00589 0.00313 0.22549 43 A17 0.01286 0.00478 -0.00334 0.22795 44 A18 0.02077 -0.01868 0.00215 0.25328 45 A19 0.00673 0.00759 -0.00006 0.25964 46 A20 0.00410 -0.02132 0.00132 0.26748 47 A21 -0.01510 0.01588 0.00039 0.28647 48 A22 0.00628 0.00690 -0.00279 0.29797 49 A23 -0.00730 -0.00283 0.00294 0.30911 50 A24 0.00741 -0.00820 0.00103 0.31866 51 A25 -0.02986 0.08225 0.00424 0.32221 52 A26 -0.01553 0.00183 0.00145 0.33254 53 A27 0.00405 -0.00811 0.00097 0.33832 54 A28 0.00004 0.00827 -0.00013 0.34096 55 A29 0.00154 -0.01251 0.00050 0.34221 56 A30 0.00610 0.01465 0.00079 0.34805 57 A31 0.00508 -0.00530 0.00123 0.34902 58 A32 0.00367 -0.00964 -0.00022 0.36348 59 A33 -0.00720 0.00375 -0.00006 0.36444 60 A34 0.00354 0.00608 0.00266 0.45243 61 A35 0.04523 -0.07630 0.00477 0.52178 62 A36 0.01772 -0.02696 0.00031 0.92919 63 A37 0.09489 -0.02688 0.00148 0.94328 64 A38 -0.00428 0.00382 0.000001000.00000 65 A39 0.00713 0.02830 0.000001000.00000 66 A40 -0.05923 0.01310 0.000001000.00000 67 A41 0.01754 -0.01389 0.000001000.00000 68 A42 0.01975 -0.11480 0.000001000.00000 69 A43 0.09516 0.00637 0.000001000.00000 70 A44 -0.01423 0.04187 0.000001000.00000 71 A45 -0.05302 -0.00812 0.000001000.00000 72 A46 -0.00660 0.02696 0.000001000.00000 73 A47 0.00786 -0.02821 0.000001000.00000 74 A48 -0.00579 0.00658 0.000001000.00000 75 A49 -0.00185 0.02261 0.000001000.00000 76 A50 0.01236 -0.00279 0.000001000.00000 77 A51 -0.09209 0.02129 0.000001000.00000 78 D1 -0.03039 -0.00774 0.000001000.00000 79 D2 0.02501 -0.04298 0.000001000.00000 80 D3 0.10332 -0.10832 0.000001000.00000 81 D4 0.15872 -0.14356 0.000001000.00000 82 D5 0.01545 -0.01692 0.000001000.00000 83 D6 0.07084 -0.05217 0.000001000.00000 84 D7 -0.14260 0.09684 0.000001000.00000 85 D8 -0.14776 0.07692 0.000001000.00000 86 D9 -0.13945 0.07054 0.000001000.00000 87 D10 -0.01078 0.00171 0.000001000.00000 88 D11 -0.01594 -0.01821 0.000001000.00000 89 D12 -0.00764 -0.02459 0.000001000.00000 90 D13 -0.10159 0.04975 0.000001000.00000 91 D14 -0.10675 0.02983 0.000001000.00000 92 D15 -0.09844 0.02345 0.000001000.00000 93 D16 -0.02649 -0.00064 0.000001000.00000 94 D17 -0.02570 0.00812 0.000001000.00000 95 D18 -0.04291 -0.00985 0.000001000.00000 96 D19 -0.03507 -0.01080 0.000001000.00000 97 D20 -0.03429 -0.00204 0.000001000.00000 98 D21 -0.05150 -0.02001 0.000001000.00000 99 D22 -0.02970 -0.02231 0.000001000.00000 100 D23 -0.02892 -0.01355 0.000001000.00000 101 D24 -0.04613 -0.03152 0.000001000.00000 102 D25 0.03344 -0.02402 0.000001000.00000 103 D26 -0.00985 0.01186 0.000001000.00000 104 D27 -0.10949 0.11648 0.000001000.00000 105 D28 -0.15277 0.15235 0.000001000.00000 106 D29 -0.01285 0.03948 0.000001000.00000 107 D30 -0.05613 0.07535 0.000001000.00000 108 D31 0.04136 -0.09925 0.000001000.00000 109 D32 0.05421 -0.09895 0.000001000.00000 110 D33 0.05729 -0.11363 0.000001000.00000 111 D34 -0.10268 0.03887 0.000001000.00000 112 D35 -0.08983 0.03918 0.000001000.00000 113 D36 -0.08675 0.02449 0.000001000.00000 114 D37 -0.02314 -0.05145 0.000001000.00000 115 D38 -0.01030 -0.05114 0.000001000.00000 116 D39 -0.00722 -0.06583 0.000001000.00000 117 D40 -0.03341 -0.02694 0.000001000.00000 118 D41 -0.04539 -0.00359 0.000001000.00000 119 D42 -0.02065 -0.00164 0.000001000.00000 120 D43 -0.02260 -0.01464 0.000001000.00000 121 D44 -0.03458 0.00871 0.000001000.00000 122 D45 -0.00984 0.01066 0.000001000.00000 123 D46 -0.03664 0.00518 0.000001000.00000 124 D47 -0.04862 0.02854 0.000001000.00000 125 D48 -0.02387 0.03048 0.000001000.00000 126 D49 0.03082 -0.00563 0.000001000.00000 127 D50 -0.02338 0.02587 0.000001000.00000 128 D51 0.07190 -0.03810 0.000001000.00000 129 D52 0.01770 -0.00659 0.000001000.00000 130 D53 0.10627 -0.06444 0.000001000.00000 131 D54 0.09487 -0.04685 0.000001000.00000 132 D55 0.08599 -0.03967 0.000001000.00000 133 D56 0.06138 0.00572 0.000001000.00000 134 D57 0.06533 0.02320 0.000001000.00000 135 D58 0.05458 0.02868 0.000001000.00000 136 D59 0.07013 -0.01481 0.000001000.00000 137 D60 0.07407 0.00267 0.000001000.00000 138 D61 0.06332 0.00816 0.000001000.00000 139 D62 0.06204 -0.01643 0.000001000.00000 140 D63 0.06599 0.00105 0.000001000.00000 141 D64 0.05523 0.00654 0.000001000.00000 142 D65 -0.01382 -0.00584 0.000001000.00000 143 D66 -0.05157 0.04206 0.000001000.00000 144 D67 -0.01745 -0.01289 0.000001000.00000 145 D68 -0.18875 0.11656 0.000001000.00000 146 D69 -0.04927 0.08986 0.000001000.00000 147 D70 -0.01515 0.03490 0.000001000.00000 148 D71 -0.18645 0.16435 0.000001000.00000 149 D72 0.02962 0.02719 0.000001000.00000 150 D73 0.02763 -0.01475 0.000001000.00000 151 D74 0.02927 0.02112 0.000001000.00000 152 D75 0.05312 -0.09700 0.000001000.00000 153 D76 -0.08455 0.02755 0.000001000.00000 154 D77 -0.02557 0.11366 0.000001000.00000 155 D78 -0.00172 -0.00446 0.000001000.00000 156 D79 -0.13939 0.12009 0.000001000.00000 157 D80 0.14639 -0.03295 0.000001000.00000 158 D81 0.17024 -0.15108 0.000001000.00000 159 D82 0.03258 -0.02653 0.000001000.00000 160 D83 0.13288 -0.13658 0.000001000.00000 161 D84 -0.06202 0.02123 0.000001000.00000 162 D85 0.04343 -0.02825 0.000001000.00000 163 D86 0.03455 -0.06863 0.000001000.00000 164 D87 0.02068 0.02114 0.000001000.00000 165 D88 0.01181 -0.01923 0.000001000.00000 166 D89 0.16617 -0.08217 0.000001000.00000 167 D90 0.15729 -0.12255 0.000001000.00000 168 D91 -0.02998 -0.03243 0.000001000.00000 169 D92 -0.02207 0.00375 0.000001000.00000 RFO step: Lambda0=4.140000021D-05 Lambda=-2.32778565D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07097321 RMS(Int)= 0.00336412 Iteration 2 RMS(Cart)= 0.00412157 RMS(Int)= 0.00110664 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00110661 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63451 0.00178 0.00000 -0.00392 -0.00338 2.63112 R2 2.05626 -0.00011 0.00000 -0.00045 -0.00045 2.05581 R3 2.88083 -0.00194 0.00000 -0.00618 -0.00583 2.87500 R4 4.09801 0.00303 0.00000 0.07308 0.07255 4.17056 R5 2.61258 0.00236 0.00000 0.00823 0.00805 2.62063 R6 2.05363 0.00035 0.00000 0.00071 0.00071 2.05434 R7 2.83943 0.00488 0.00000 0.01097 0.00932 2.84876 R8 4.51429 0.00087 0.00000 -0.09121 -0.09158 4.42271 R9 2.64860 0.00290 0.00000 -0.00016 0.00024 2.64884 R10 2.05365 -0.00009 0.00000 0.00008 0.00008 2.05373 R11 2.05323 0.00006 0.00000 0.00019 0.00019 2.05343 R12 2.06195 0.00237 0.00000 0.00252 0.00300 2.06496 R13 2.07647 0.00023 0.00000 -0.00080 -0.00080 2.07567 R14 2.95428 -0.00281 0.00000 -0.00446 -0.00349 2.95079 R15 4.70382 -0.00005 0.00000 -0.18551 -0.18423 4.51959 R16 2.07308 -0.00022 0.00000 0.00086 0.00086 2.07395 R17 2.07088 0.00015 0.00000 -0.00071 -0.00071 2.07018 R18 2.78837 -0.00174 0.00000 -0.00105 -0.00100 2.78736 R19 2.65905 0.00194 0.00000 -0.00378 -0.00357 2.65548 R20 2.27039 0.00081 0.00000 0.00041 0.00041 2.27080 R21 2.61553 0.00585 0.00000 0.01557 0.01402 2.62955 R22 2.03494 0.00280 0.00000 0.00530 0.00500 2.03994 R23 2.80708 0.00063 0.00000 -0.00418 -0.00436 2.80272 R24 2.04541 0.00023 0.00000 -0.00050 -0.00050 2.04491 R25 2.62635 0.00185 0.00000 0.00678 0.00693 2.63328 R26 2.27092 0.00047 0.00000 -0.00008 -0.00008 2.27084 A1 2.05410 0.00041 0.00000 0.00812 0.00778 2.06188 A2 2.09974 -0.00031 0.00000 -0.00844 -0.00883 2.09091 A3 1.73524 0.00069 0.00000 -0.00008 0.00105 1.73629 A4 2.03247 -0.00009 0.00000 0.00188 0.00298 2.03545 A5 1.72116 0.00007 0.00000 -0.00342 -0.00287 1.71829 A6 1.66846 -0.00081 0.00000 -0.00010 -0.00259 1.66587 A7 2.08249 0.00048 0.00000 -0.00301 -0.00288 2.07961 A8 2.08342 -0.00136 0.00000 0.00876 0.00885 2.09227 A9 1.69878 0.00113 0.00000 0.00825 0.00908 1.70786 A10 2.05160 0.00085 0.00000 -0.00949 -0.00951 2.04209 A11 1.71886 -0.00020 0.00000 -0.00380 -0.00247 1.71639 A12 1.63326 -0.00090 0.00000 0.00540 0.00250 1.63575 A13 2.06361 -0.00024 0.00000 0.00451 0.00339 2.06700 A14 2.10398 0.00006 0.00000 -0.00567 -0.00511 2.09887 A15 2.09200 0.00022 0.00000 -0.00125 -0.00075 2.09125 A16 2.06840 -0.00008 0.00000 -0.00039 -0.00079 2.06760 A17 2.08923 -0.00003 0.00000 0.00318 0.00332 2.09254 A18 2.09220 0.00012 0.00000 -0.00152 -0.00131 2.09089 A19 1.92702 0.00048 0.00000 0.00055 -0.00182 1.92520 A20 1.85424 0.00057 0.00000 0.00594 0.00723 1.86147 A21 1.96445 -0.00007 0.00000 0.00432 0.00260 1.96705 A22 1.84470 0.00007 0.00000 0.00034 0.00029 1.84499 A23 1.95782 -0.00016 0.00000 -0.01173 -0.00877 1.94904 A24 1.90867 -0.00086 0.00000 0.00136 0.00121 1.90988 A25 1.65130 0.00035 0.00000 0.07765 0.07430 1.72560 A26 1.95386 0.00224 0.00000 0.01186 0.00875 1.96261 A27 1.89222 -0.00129 0.00000 -0.01525 -0.01359 1.87864 A28 1.91824 -0.00015 0.00000 0.00578 0.00607 1.92431 A29 1.91364 -0.00077 0.00000 -0.00333 -0.00276 1.91089 A30 1.94220 -0.00092 0.00000 -0.00377 -0.00255 1.93966 A31 1.83956 0.00076 0.00000 0.00372 0.00325 1.84281 A32 1.87098 -0.00037 0.00000 0.00041 0.00024 1.87122 A33 2.29438 0.00007 0.00000 -0.00427 -0.00418 2.29020 A34 2.11782 0.00031 0.00000 0.00385 0.00393 2.12175 A35 1.61373 0.00042 0.00000 0.03914 0.03976 1.65349 A36 1.84032 -0.00021 0.00000 0.01060 0.00936 1.84968 A37 1.56854 0.00058 0.00000 -0.00966 -0.00938 1.55916 A38 1.88433 0.00045 0.00000 -0.00096 -0.00100 1.88333 A39 2.10167 0.00113 0.00000 0.00051 0.00182 2.10349 A40 2.24240 -0.00179 0.00000 -0.01172 -0.01352 2.22888 A41 1.88217 -0.00038 0.00000 0.00515 0.00194 1.88412 A42 1.77941 0.00036 0.00000 -0.04296 -0.04180 1.73762 A43 1.54793 0.00022 0.00000 0.00969 0.01079 1.55872 A44 1.87210 -0.00059 0.00000 -0.00231 -0.00154 1.87056 A45 2.18771 0.00069 0.00000 0.01030 0.00971 2.19742 A46 2.09292 -0.00019 0.00000 0.00541 0.00520 2.09812 A47 1.87799 -0.00076 0.00000 -0.00035 -0.00089 1.87711 A48 2.27305 -0.00005 0.00000 0.00289 0.00316 2.27621 A49 2.13179 0.00083 0.00000 -0.00244 -0.00220 2.12959 A50 1.90625 0.00133 0.00000 0.00192 0.00194 1.90819 A51 1.87522 -0.00013 0.00000 -0.01925 -0.02465 1.85057 D1 -2.98434 -0.00032 0.00000 0.00843 0.00845 -2.97589 D2 -0.11758 -0.00026 0.00000 0.01328 0.01317 -0.10441 D3 0.63189 -0.00034 0.00000 0.00424 0.00313 0.63502 D4 -2.78453 -0.00027 0.00000 0.00909 0.00785 -2.77669 D5 -1.15199 0.00029 0.00000 0.00690 0.00815 -1.14385 D6 1.71477 0.00036 0.00000 0.01176 0.01287 1.72763 D7 -0.43952 0.00020 0.00000 -0.09345 -0.09290 -0.53242 D8 1.67365 -0.00022 0.00000 -0.10036 -0.09999 1.57367 D9 -2.60722 -0.00010 0.00000 -0.10127 -0.10044 -2.70766 D10 -3.11212 0.00005 0.00000 -0.09927 -0.09947 3.07160 D11 -0.99894 -0.00036 0.00000 -0.10617 -0.10655 -1.10549 D12 1.00337 -0.00024 0.00000 -0.10708 -0.10700 0.89637 D13 1.38167 0.00043 0.00000 -0.09573 -0.09545 1.28623 D14 -2.78833 0.00001 0.00000 -0.10263 -0.10253 -2.89087 D15 -0.78602 0.00013 0.00000 -0.10354 -0.10298 -0.88901 D16 1.15672 -0.00056 0.00000 -0.09250 -0.09172 1.06500 D17 -0.81124 0.00008 0.00000 -0.07300 -0.07285 -0.88409 D18 -2.91150 0.00019 0.00000 -0.07662 -0.07661 -2.98810 D19 -3.03025 0.00008 0.00000 -0.08496 -0.08408 -3.11432 D20 1.28498 0.00072 0.00000 -0.06546 -0.06520 1.21978 D21 -0.81527 0.00083 0.00000 -0.06909 -0.06897 -0.88424 D22 -0.97295 -0.00018 0.00000 -0.08370 -0.08213 -1.05508 D23 -2.94091 0.00046 0.00000 -0.06420 -0.06326 -3.00417 D24 1.24202 0.00057 0.00000 -0.06783 -0.06702 1.17500 D25 2.93845 0.00063 0.00000 0.00793 0.00849 2.94694 D26 0.02882 0.00036 0.00000 0.01977 0.02020 0.04902 D27 -0.59361 0.00072 0.00000 -0.00481 -0.00362 -0.59723 D28 2.77995 0.00045 0.00000 0.00703 0.00809 2.78804 D29 1.12234 0.00005 0.00000 0.00819 0.00666 1.12901 D30 -1.78728 -0.00022 0.00000 0.02003 0.01837 -1.76891 D31 2.92484 -0.00026 0.00000 -0.10019 -0.09971 2.82513 D32 -1.36619 0.00036 0.00000 -0.09632 -0.09636 -1.46255 D33 0.72224 -0.00038 0.00000 -0.08837 -0.08866 0.63358 D34 -0.60039 -0.00024 0.00000 -0.11137 -0.11022 -0.71061 D35 1.39175 0.00038 0.00000 -0.10750 -0.10687 1.28489 D36 -2.80300 -0.00036 0.00000 -0.09955 -0.09916 -2.90216 D37 1.17108 -0.00082 0.00000 -0.11437 -0.11330 1.05779 D38 -3.11995 -0.00020 0.00000 -0.11051 -0.10995 3.05329 D39 -1.03152 -0.00093 0.00000 -0.10255 -0.10224 -1.13376 D40 1.07955 0.00031 0.00000 -0.06930 -0.06861 1.01094 D41 -0.82981 -0.00026 0.00000 -0.08187 -0.08192 -0.91173 D42 -3.10153 0.00148 0.00000 -0.06837 -0.06628 3.11538 D43 -1.03616 -0.00042 0.00000 -0.06734 -0.06731 -1.10347 D44 -2.94552 -0.00099 0.00000 -0.07991 -0.08061 -3.02614 D45 1.06594 0.00075 0.00000 -0.06641 -0.06497 1.00097 D46 -3.10517 -0.00108 0.00000 -0.05816 -0.05771 3.12031 D47 1.26866 -0.00164 0.00000 -0.07073 -0.07102 1.19764 D48 -1.00306 0.00010 0.00000 -0.05723 -0.05538 -1.05844 D49 -0.10095 0.00034 0.00000 0.04574 0.04541 -0.05554 D50 -2.96723 0.00029 0.00000 0.04011 0.03995 -2.92728 D51 2.81032 0.00058 0.00000 0.03337 0.03315 2.84347 D52 -0.05596 0.00054 0.00000 0.02775 0.02769 -0.02827 D53 -0.85613 0.00071 0.00000 0.11448 0.11689 -0.73925 D54 -2.85432 -0.00022 0.00000 0.10709 0.10914 -2.74517 D55 1.35018 0.00087 0.00000 0.11167 0.11228 1.46246 D56 -0.19945 -0.00023 0.00000 0.12358 0.12371 -0.07575 D57 -2.30020 0.00046 0.00000 0.13732 0.13702 -2.16318 D58 1.95480 0.00054 0.00000 0.13702 0.13622 2.09102 D59 -2.38537 -0.00069 0.00000 0.12877 0.13104 -2.25432 D60 1.79708 0.00000 0.00000 0.14250 0.14435 1.94143 D61 -0.23111 0.00008 0.00000 0.14221 0.14355 -0.08756 D62 1.85711 -0.00013 0.00000 0.13453 0.13517 1.99228 D63 -0.24363 0.00056 0.00000 0.14827 0.14848 -0.09515 D64 -2.27182 0.00064 0.00000 0.14797 0.14768 -2.12414 D65 -0.02505 -0.00086 0.00000 -0.15448 -0.15633 -0.18139 D66 -1.79243 -0.00015 0.00000 -0.02238 -0.02175 -1.81418 D67 0.07688 -0.00016 0.00000 0.00252 0.00237 0.07925 D68 2.89735 -0.00113 0.00000 -0.03422 -0.03446 2.86289 D69 1.34465 0.00047 0.00000 -0.02470 -0.02404 1.32061 D70 -3.06922 0.00046 0.00000 0.00020 0.00007 -3.06914 D71 -0.24875 -0.00052 0.00000 -0.03653 -0.03676 -0.28550 D72 -0.14477 0.00019 0.00000 -0.00656 -0.00622 -0.15099 D73 3.00078 -0.00035 0.00000 -0.00451 -0.00417 2.99661 D74 -0.18140 0.00049 0.00000 0.09660 0.09655 -0.08485 D75 1.72343 0.00047 0.00000 0.04889 0.04926 1.77269 D76 -1.95235 0.00018 0.00000 0.07494 0.07603 -1.87632 D77 -1.88899 -0.00004 0.00000 0.04998 0.04949 -1.83950 D78 0.01583 -0.00006 0.00000 0.00228 0.00221 0.01804 D79 2.62324 -0.00035 0.00000 0.02833 0.02898 2.65222 D80 1.60772 0.00028 0.00000 0.08737 0.08577 1.69349 D81 -2.77064 0.00026 0.00000 0.03967 0.03848 -2.73216 D82 -0.16324 -0.00004 0.00000 0.06571 0.06525 -0.09798 D83 2.10039 0.00194 0.00000 0.12402 0.12505 2.22544 D84 -1.43483 0.00137 0.00000 0.08190 0.08370 -1.35113 D85 1.87091 -0.00019 0.00000 -0.01951 -0.02140 1.84951 D86 -1.24198 -0.00065 0.00000 -0.02334 -0.02488 -1.26687 D87 -0.10456 0.00029 0.00000 -0.00596 -0.00565 -0.11021 D88 3.06573 -0.00017 0.00000 -0.00979 -0.00913 3.05660 D89 -2.74649 0.00024 0.00000 -0.03228 -0.03240 -2.77889 D90 0.42380 -0.00022 0.00000 -0.03611 -0.03589 0.38792 D91 0.15466 -0.00025 0.00000 0.00808 0.00766 0.16231 D92 -3.01281 0.00015 0.00000 0.01164 0.01089 -3.00192 Item Value Threshold Converged? Maximum Force 0.005852 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.304641 0.001800 NO RMS Displacement 0.070350 0.001200 NO Predicted change in Energy=-1.772516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378330 1.361856 0.084604 2 6 0 -1.359734 -1.348615 0.378271 3 6 0 -1.097895 -0.563521 1.491026 4 6 0 -1.141128 0.830347 1.349442 5 1 0 -1.255874 2.434098 -0.052526 6 1 0 -1.153276 -2.415041 0.422110 7 1 0 -0.649191 -1.002988 2.377956 8 1 0 -0.749576 1.465761 2.139185 9 6 0 -2.364680 -0.887561 -0.646453 10 1 0 -2.224730 -1.429062 -1.585201 11 1 0 -3.353712 -1.187610 -0.274618 12 6 0 -2.338402 0.658595 -0.863177 13 1 0 -3.340508 1.070022 -0.687149 14 1 0 -2.096264 0.907750 -1.902114 15 6 0 1.483519 -1.113877 0.088101 16 6 0 0.481728 -0.699023 -0.911882 17 6 0 0.457233 0.691945 -0.941367 18 6 0 1.470729 1.168527 0.030941 19 8 0 1.959831 0.053489 0.708608 20 1 0 0.164350 -1.381485 -1.685713 21 1 0 0.189137 1.303989 -1.792550 22 8 0 1.886318 -2.201867 0.401155 23 8 0 1.847627 2.281876 0.280797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726397 0.000000 3 C 2.400780 1.386779 0.000000 4 C 1.392330 2.395587 1.401707 0.000000 5 H 1.087889 3.808581 3.375385 2.133236 0.000000 6 H 3.798620 1.087111 2.138639 3.375298 4.873392 7 H 3.373959 2.150133 1.086790 2.158926 4.253101 8 H 2.151147 3.375474 2.158569 1.086627 2.449002 9 C 2.562657 1.507497 2.505706 2.903771 3.551847 10 H 3.360635 2.147070 3.388523 3.858919 4.267526 11 H 3.245143 2.104313 2.931842 3.406648 4.191303 12 C 1.521382 2.554971 2.928259 2.521636 2.231913 13 H 2.128594 3.302785 3.527353 3.007061 2.570827 14 H 2.160715 3.291477 3.830767 3.389822 2.541057 15 C 3.784104 2.867645 2.989112 3.501394 4.484659 16 C 2.949580 2.340395 2.878808 3.175882 3.684318 17 C 2.206963 3.034255 3.148198 2.796734 2.599975 18 C 2.856115 3.803704 3.424859 2.945269 3.007158 19 O 3.639302 3.618636 3.215986 3.260387 4.072760 20 H 3.611067 2.565919 3.514826 3.976008 4.386685 21 H 2.446223 3.761353 3.990729 3.444715 2.528416 22 O 4.843372 3.356399 3.574566 4.388508 5.618840 23 O 3.360317 4.845321 4.270484 3.490215 3.125059 6 7 8 9 10 6 H 0.000000 7 H 2.464413 0.000000 8 H 4.262856 2.482300 0.000000 9 C 2.223178 3.478976 3.988291 0.000000 10 H 2.479811 4.286079 4.942381 1.092729 0.000000 11 H 2.614180 3.792713 4.432646 1.098397 1.746576 12 C 3.536061 4.014877 3.491428 1.561493 2.211912 13 H 4.261467 4.575525 3.854569 2.187699 2.880430 14 H 4.163194 4.905501 4.296166 2.207232 2.361701 15 C 2.959270 3.131164 3.980979 3.924210 4.080489 16 C 2.719833 3.492050 3.938453 2.864968 2.882921 17 C 3.755818 3.887786 3.397790 3.247307 3.479385 18 C 4.458741 3.836407 3.076165 4.404171 4.797478 19 O 3.983360 3.272593 3.373714 4.628516 4.997006 20 H 2.692080 4.161552 4.855092 2.778491 2.391666 21 H 4.531885 4.839221 4.045478 3.555054 3.652303 22 O 3.047132 3.431306 4.839440 4.571199 4.630718 23 O 5.575519 4.628446 3.296227 5.352444 5.816967 11 12 13 14 15 11 H 0.000000 12 C 2.187631 0.000000 13 H 2.295051 1.097485 0.000000 14 H 2.936061 1.095490 1.746600 0.000000 15 C 4.851372 4.318989 5.351790 4.567579 0.000000 16 C 3.918600 3.130277 4.217762 3.195047 1.475010 17 C 4.301231 2.796927 3.824971 2.736778 2.318202 18 C 5.377730 3.945752 4.865527 4.065482 2.283155 19 O 5.544439 4.616434 5.574501 4.898728 1.405221 20 H 3.795463 3.332005 4.392157 3.224562 2.226710 21 H 4.589549 2.769245 3.706081 2.322082 3.325410 22 O 5.379898 5.256333 6.261738 5.552992 1.201654 23 O 6.276922 4.633202 5.415003 4.712494 3.420649 16 17 18 19 20 16 C 0.000000 17 C 1.391496 0.000000 18 C 2.314040 1.483135 0.000000 19 O 2.318847 2.321173 1.393471 0.000000 20 H 1.079490 2.222373 3.340073 3.318987 0.000000 21 H 2.207543 1.082121 2.232924 3.309819 2.687713 22 O 2.440385 3.495540 3.416039 2.277403 2.827228 23 O 3.489115 2.440238 1.201677 2.271854 4.485621 21 22 23 21 H 0.000000 22 O 4.470324 0.000000 23 O 2.829421 4.485525 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 -1.282807 -1.385465 -0.207388 2 6 0 -1.324284 1.334331 -0.392404 3 6 0 -0.904872 0.605258 -1.494994 4 6 0 -0.915834 -0.794020 -1.413251 5 1 0 -1.140073 -2.458370 -0.097822 6 1 0 -1.151507 2.407393 -0.370159 7 1 0 -0.369677 1.095173 -2.304105 8 1 0 -0.411295 -1.383369 -2.174084 9 6 0 -2.427050 0.800265 0.485791 10 1 0 -2.418582 1.305543 1.454646 11 1 0 -3.374819 1.085832 0.009701 12 6 0 -2.372631 -0.752180 0.644573 13 1 0 -3.331738 -1.185806 0.333840 14 1 0 -2.247003 -1.037650 1.694726 15 6 0 1.470858 1.173322 0.227795 16 6 0 0.372544 0.686536 1.083599 17 6 0 0.393386 -0.704540 1.056498 18 6 0 1.531207 -1.108804 0.195323 19 8 0 2.058014 0.048135 -0.375403 20 1 0 -0.058147 1.325778 1.839359 21 1 0 0.047689 -1.359844 1.845204 22 8 0 1.869678 2.285225 0.007373 23 8 0 1.973814 -2.198723 -0.050039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246911 0.8536549 0.6505812 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6031232450 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.013815 0.000211 0.005469 Ang= -1.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682957943 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003063636 0.001156013 -0.000253406 2 6 0.002133110 -0.001987228 0.001801240 3 6 -0.000409569 -0.001302580 0.000571049 4 6 -0.000058366 0.001129561 0.001073947 5 1 -0.000481465 -0.000131687 -0.000862758 6 1 -0.000214095 -0.000251168 0.000122577 7 1 -0.000369466 0.000001777 0.000048824 8 1 0.000223836 0.000008362 -0.000103275 9 6 -0.000993964 0.002579553 -0.000241025 10 1 -0.000155387 0.000282797 -0.001847002 11 1 -0.000409500 0.000323378 -0.000328915 12 6 0.002021367 -0.000895634 0.000667157 13 1 0.000300879 -0.000075358 0.000718831 14 1 -0.000091167 -0.000050235 -0.000092806 15 6 -0.000239743 0.000374296 -0.000678604 16 6 0.000174566 -0.001481091 0.002792844 17 6 -0.000104348 -0.000645400 -0.002522192 18 6 -0.000602759 0.000970676 0.000484251 19 8 0.000822699 -0.000566875 0.000152867 20 1 0.000061169 -0.000260778 -0.001325158 21 1 0.000636141 0.000553515 0.000171869 22 8 0.000348454 -0.000211364 -0.000024256 23 8 0.000471246 0.000479469 -0.000326061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063636 RMS 0.001002592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002587123 RMS 0.000506298 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03133 0.00093 0.00182 0.00590 0.01188 Eigenvalues --- 0.01204 0.01276 0.01596 0.01722 0.02147 Eigenvalues --- 0.02259 0.02557 0.02678 0.03009 0.03314 Eigenvalues --- 0.03479 0.03488 0.03788 0.03950 0.04044 Eigenvalues --- 0.04383 0.04627 0.04996 0.05716 0.06016 Eigenvalues --- 0.06450 0.06614 0.07285 0.08204 0.08755 Eigenvalues --- 0.09994 0.10398 0.11739 0.12361 0.12959 Eigenvalues --- 0.14028 0.15828 0.17312 0.18368 0.20496 Eigenvalues --- 0.20688 0.22564 0.22951 0.25487 0.26016 Eigenvalues --- 0.26986 0.28647 0.29973 0.30892 0.31904 Eigenvalues --- 0.32208 0.33259 0.33834 0.34098 0.34224 Eigenvalues --- 0.34807 0.34907 0.36349 0.36445 0.45469 Eigenvalues --- 0.52432 0.92928 0.943411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D28 D81 1 0.55439 0.52350 0.16101 0.15256 -0.14944 D4 D83 D90 D79 D33 1 -0.14477 -0.13496 -0.12478 0.11680 -0.11612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05130 -0.08139 0.00073 -0.03133 2 R2 0.00221 0.00174 -0.00016 0.00093 3 R3 0.01877 -0.00305 0.00091 0.00182 4 R4 -0.41019 0.55439 0.00037 0.00590 5 R5 0.05682 -0.07228 -0.00007 0.01188 6 R6 0.00254 0.00085 0.00026 0.01204 7 R7 0.02539 -0.02553 -0.00020 0.01276 8 R8 -0.49002 0.52350 0.00059 0.01596 9 R9 -0.04123 0.07018 0.00032 0.01722 10 R10 -0.00030 0.00121 0.00028 0.02147 11 R11 -0.00023 0.00032 0.00054 0.02259 12 R12 -0.00030 -0.00132 0.00060 0.02557 13 R13 -0.00214 0.00060 0.00010 0.02678 14 R14 0.00530 0.00785 0.00067 0.03009 15 R15 0.05078 0.05619 0.00037 0.03314 16 R16 -0.00148 -0.00087 -0.00034 0.03479 17 R17 0.00026 0.00163 -0.00035 0.03488 18 R18 0.01681 -0.02171 -0.00052 0.03788 19 R19 0.00039 0.01311 0.00010 0.03950 20 R20 -0.00173 0.00122 -0.00010 0.04044 21 R21 0.06507 -0.10616 0.00008 0.04383 22 R22 0.01173 -0.00858 0.00004 0.04627 23 R23 0.01545 -0.02560 -0.00153 0.04996 24 R24 0.00633 -0.00153 0.00020 0.05716 25 R25 0.00631 0.00485 0.00117 0.06016 26 R26 -0.00175 -0.00102 -0.00016 0.06450 27 A1 -0.02184 -0.00431 -0.00011 0.06614 28 A2 -0.01931 0.04276 -0.00005 0.07285 29 A3 0.00274 -0.00577 -0.00028 0.08204 30 A4 -0.01827 0.00428 0.00064 0.08755 31 A5 0.05067 -0.00316 -0.00003 0.09994 32 A6 0.07744 -0.08435 -0.00032 0.10398 33 A7 -0.02273 0.00210 -0.00055 0.11739 34 A8 -0.02511 0.04557 -0.00108 0.12361 35 A9 0.02223 -0.01276 -0.00017 0.12959 36 A10 -0.00607 0.00292 0.00053 0.14028 37 A11 0.03927 -0.04602 0.00046 0.15828 38 A12 0.07642 -0.06994 -0.00154 0.17312 39 A13 -0.01671 0.01547 0.00106 0.18368 40 A14 0.00650 0.00076 -0.00134 0.20496 41 A15 0.02062 -0.02355 -0.00250 0.20688 42 A16 -0.02006 0.00419 0.00107 0.22564 43 A17 0.01202 0.00589 -0.00146 0.22951 44 A18 0.02181 -0.01806 -0.00009 0.25487 45 A19 0.00356 0.01040 -0.00107 0.26016 46 A20 0.00437 -0.01944 0.00061 0.26986 47 A21 -0.01448 0.01111 0.00067 0.28647 48 A22 0.00802 0.00411 0.00013 0.29973 49 A23 -0.00607 -0.00059 0.00110 0.30892 50 A24 0.00669 -0.00724 0.00055 0.31904 51 A25 -0.05054 0.08778 0.00173 0.32208 52 A26 -0.02129 0.00649 0.00069 0.33259 53 A27 0.00816 -0.01071 0.00059 0.33834 54 A28 -0.00039 0.00732 -0.00015 0.34098 55 A29 0.00355 -0.01413 0.00016 0.34224 56 A30 0.00734 0.01399 0.00032 0.34807 57 A31 0.00441 -0.00482 0.00060 0.34907 58 A32 0.00500 -0.01088 -0.00008 0.36349 59 A33 -0.00749 0.00455 -0.00011 0.36445 60 A34 0.00251 0.00660 0.00183 0.45469 61 A35 0.04699 -0.07675 0.00246 0.52432 62 A36 0.01559 -0.02267 -0.00012 0.92928 63 A37 0.10002 -0.02633 0.00095 0.94341 64 A38 -0.00725 0.00618 0.000001000.00000 65 A39 0.00087 0.03127 0.000001000.00000 66 A40 -0.05837 0.01103 0.000001000.00000 67 A41 0.01646 -0.01685 0.000001000.00000 68 A42 0.03123 -0.11441 0.000001000.00000 69 A43 0.09883 0.00798 0.000001000.00000 70 A44 -0.01117 0.04227 0.000001000.00000 71 A45 -0.05826 -0.00736 0.000001000.00000 72 A46 -0.00769 0.02300 0.000001000.00000 73 A47 0.00685 -0.02843 0.000001000.00000 74 A48 -0.00604 0.00717 0.000001000.00000 75 A49 -0.00064 0.02219 0.000001000.00000 76 A50 0.01318 -0.00388 0.000001000.00000 77 A51 -0.08811 0.01760 0.000001000.00000 78 D1 -0.03505 -0.00922 0.000001000.00000 79 D2 0.02491 -0.04487 0.000001000.00000 80 D3 0.10747 -0.10913 0.000001000.00000 81 D4 0.16743 -0.14477 0.000001000.00000 82 D5 0.01935 -0.01775 0.000001000.00000 83 D6 0.07931 -0.05340 0.000001000.00000 84 D7 -0.12955 0.09515 0.000001000.00000 85 D8 -0.13276 0.07440 0.000001000.00000 86 D9 -0.12322 0.06657 0.000001000.00000 87 D10 0.01180 -0.00083 0.000001000.00000 88 D11 0.00860 -0.02159 0.000001000.00000 89 D12 0.01813 -0.02942 0.000001000.00000 90 D13 -0.08340 0.04690 0.000001000.00000 91 D14 -0.08661 0.02614 0.000001000.00000 92 D15 -0.07708 0.01831 0.000001000.00000 93 D16 -0.01013 -0.00598 0.000001000.00000 94 D17 -0.01597 0.00046 0.000001000.00000 95 D18 -0.02943 -0.01469 0.000001000.00000 96 D19 -0.01804 -0.01296 0.000001000.00000 97 D20 -0.02388 -0.00652 0.000001000.00000 98 D21 -0.03734 -0.02167 0.000001000.00000 99 D22 -0.01039 -0.02761 0.000001000.00000 100 D23 -0.01623 -0.02117 0.000001000.00000 101 D24 -0.02969 -0.03632 0.000001000.00000 102 D25 0.03534 -0.02525 0.000001000.00000 103 D26 -0.01531 0.01161 0.000001000.00000 104 D27 -0.11560 0.11570 0.000001000.00000 105 D28 -0.16626 0.15256 0.000001000.00000 106 D29 -0.01810 0.03622 0.000001000.00000 107 D30 -0.06876 0.07308 0.000001000.00000 108 D31 0.06500 -0.10042 0.000001000.00000 109 D32 0.07856 -0.10096 0.000001000.00000 110 D33 0.08117 -0.11612 0.000001000.00000 111 D34 -0.08642 0.03713 0.000001000.00000 112 D35 -0.07286 0.03658 0.000001000.00000 113 D36 -0.07025 0.02142 0.000001000.00000 114 D37 -0.00217 -0.05187 0.000001000.00000 115 D38 0.01139 -0.05242 0.000001000.00000 116 D39 0.01400 -0.06758 0.000001000.00000 117 D40 -0.01592 -0.03156 0.000001000.00000 118 D41 -0.02703 -0.00796 0.000001000.00000 119 D42 -0.00444 -0.00523 0.000001000.00000 120 D43 -0.00773 -0.01900 0.000001000.00000 121 D44 -0.01884 0.00459 0.000001000.00000 122 D45 0.00376 0.00732 0.000001000.00000 123 D46 -0.02281 -0.00097 0.000001000.00000 124 D47 -0.03392 0.02263 0.000001000.00000 125 D48 -0.01133 0.02536 0.000001000.00000 126 D49 0.02208 -0.00293 0.000001000.00000 127 D50 -0.03628 0.02888 0.000001000.00000 128 D51 0.07051 -0.03617 0.000001000.00000 129 D52 0.01215 -0.00436 0.000001000.00000 130 D53 0.08464 -0.05874 0.000001000.00000 131 D54 0.07349 -0.04322 0.000001000.00000 132 D55 0.06383 -0.03669 0.000001000.00000 133 D56 0.03510 0.00911 0.000001000.00000 134 D57 0.03609 0.02797 0.000001000.00000 135 D58 0.02426 0.03423 0.000001000.00000 136 D59 0.04636 -0.01290 0.000001000.00000 137 D60 0.04735 0.00596 0.000001000.00000 138 D61 0.03552 0.01222 0.000001000.00000 139 D62 0.03595 -0.01309 0.000001000.00000 140 D63 0.03694 0.00577 0.000001000.00000 141 D64 0.02511 0.01202 0.000001000.00000 142 D65 0.02479 -0.01621 0.000001000.00000 143 D66 -0.05304 0.04207 0.000001000.00000 144 D67 -0.02049 -0.00923 0.000001000.00000 145 D68 -0.19756 0.11502 0.000001000.00000 146 D69 -0.04973 0.08806 0.000001000.00000 147 D70 -0.01717 0.03676 0.000001000.00000 148 D71 -0.19425 0.16101 0.000001000.00000 149 D72 0.03475 0.02560 0.000001000.00000 150 D73 0.03187 -0.01500 0.000001000.00000 151 D74 0.01601 0.01851 0.000001000.00000 152 D75 0.05343 -0.09981 0.000001000.00000 153 D76 -0.10002 0.02526 0.000001000.00000 154 D77 -0.03946 0.11005 0.000001000.00000 155 D78 -0.00204 -0.00827 0.000001000.00000 156 D79 -0.15550 0.11680 0.000001000.00000 157 D80 0.13707 -0.03111 0.000001000.00000 158 D81 0.17448 -0.14944 0.000001000.00000 159 D82 0.02103 -0.02437 0.000001000.00000 160 D83 0.12183 -0.13496 0.000001000.00000 161 D84 -0.07825 0.01634 0.000001000.00000 162 D85 0.05127 -0.02753 0.000001000.00000 163 D86 0.04337 -0.07071 0.000001000.00000 164 D87 0.02417 0.02392 0.000001000.00000 165 D88 0.01626 -0.01927 0.000001000.00000 166 D89 0.18468 -0.08160 0.000001000.00000 167 D90 0.17677 -0.12478 0.000001000.00000 168 D91 -0.03556 -0.03323 0.000001000.00000 169 D92 -0.02857 0.00536 0.000001000.00000 RFO step: Lambda0=1.692624913D-05 Lambda=-6.76630623D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03663146 RMS(Int)= 0.00084506 Iteration 2 RMS(Cart)= 0.00105852 RMS(Int)= 0.00036383 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00036383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63112 0.00135 0.00000 0.00159 0.00166 2.63278 R2 2.05581 -0.00008 0.00000 -0.00044 -0.00044 2.05538 R3 2.87500 -0.00202 0.00000 -0.01884 -0.01879 2.85621 R4 4.17056 0.00168 0.00000 0.06436 0.06455 4.23510 R5 2.62063 0.00051 0.00000 0.00738 0.00729 2.62792 R6 2.05434 0.00021 0.00000 0.00002 0.00002 2.05436 R7 2.84876 0.00259 0.00000 0.02347 0.02326 2.87202 R8 4.42271 0.00075 0.00000 -0.06332 -0.06415 4.35856 R9 2.64884 0.00185 0.00000 0.00471 0.00468 2.65352 R10 2.05373 -0.00011 0.00000 -0.00024 -0.00024 2.05350 R11 2.05343 0.00001 0.00000 -0.00026 -0.00026 2.05317 R12 2.06496 0.00132 0.00000 0.00773 0.00777 2.07273 R13 2.07567 0.00017 0.00000 0.00011 0.00011 2.07578 R14 2.95079 -0.00136 0.00000 -0.01101 -0.01083 2.93997 R15 4.51959 -0.00010 0.00000 0.06949 0.07008 4.58967 R16 2.07395 -0.00018 0.00000 0.00075 0.00075 2.07469 R17 2.07018 0.00005 0.00000 -0.00053 -0.00053 2.06964 R18 2.78736 -0.00028 0.00000 0.01292 0.01310 2.80047 R19 2.65548 0.00052 0.00000 -0.00775 -0.00797 2.64751 R20 2.27080 0.00030 0.00000 0.00048 0.00048 2.27127 R21 2.62955 0.00100 0.00000 -0.00322 -0.00304 2.62650 R22 2.03994 0.00107 0.00000 0.00889 0.00912 2.04906 R23 2.80272 0.00050 0.00000 -0.00568 -0.00567 2.79705 R24 2.04491 0.00002 0.00000 -0.00063 -0.00063 2.04428 R25 2.63328 0.00101 0.00000 0.01034 0.01004 2.64332 R26 2.27084 0.00052 0.00000 0.00074 0.00074 2.27158 A1 2.06188 0.00037 0.00000 0.01673 0.01661 2.07849 A2 2.09091 -0.00005 0.00000 0.00166 0.00164 2.09255 A3 1.73629 0.00037 0.00000 -0.00863 -0.00834 1.72795 A4 2.03545 -0.00030 0.00000 -0.01222 -0.01210 2.02334 A5 1.71829 0.00012 0.00000 0.00488 0.00516 1.72345 A6 1.66587 -0.00057 0.00000 -0.01019 -0.01096 1.65491 A7 2.07961 0.00014 0.00000 0.00512 0.00498 2.08458 A8 2.09227 -0.00069 0.00000 -0.01012 -0.01011 2.08216 A9 1.70786 0.00074 0.00000 -0.00331 -0.00289 1.70497 A10 2.04209 0.00049 0.00000 -0.00130 -0.00122 2.04087 A11 1.71639 0.00014 0.00000 0.00827 0.00845 1.72484 A12 1.63575 -0.00077 0.00000 0.01095 0.01013 1.64588 A13 2.06700 -0.00021 0.00000 0.00244 0.00225 2.06925 A14 2.09887 0.00005 0.00000 -0.00384 -0.00376 2.09511 A15 2.09125 0.00017 0.00000 0.00150 0.00155 2.09281 A16 2.06760 -0.00016 0.00000 0.00198 0.00193 2.06953 A17 2.09254 0.00009 0.00000 0.00250 0.00251 2.09505 A18 2.09089 0.00008 0.00000 -0.00144 -0.00151 2.08938 A19 1.92520 0.00036 0.00000 0.00909 0.00925 1.93444 A20 1.86147 0.00025 0.00000 0.00418 0.00398 1.86545 A21 1.96705 -0.00004 0.00000 0.00140 0.00149 1.96854 A22 1.84499 -0.00007 0.00000 -0.00307 -0.00276 1.84223 A23 1.94904 -0.00022 0.00000 -0.00719 -0.00777 1.94128 A24 1.90988 -0.00026 0.00000 -0.00435 -0.00418 1.90570 A25 1.72560 -0.00005 0.00000 -0.00044 -0.00144 1.72416 A26 1.96261 0.00118 0.00000 0.00960 0.00929 1.97190 A27 1.87864 -0.00073 0.00000 -0.01158 -0.01129 1.86734 A28 1.92431 -0.00018 0.00000 0.00191 0.00177 1.92608 A29 1.91089 -0.00030 0.00000 -0.00444 -0.00430 1.90659 A30 1.93966 -0.00040 0.00000 0.00301 0.00303 1.94268 A31 1.84281 0.00036 0.00000 0.00029 0.00024 1.84305 A32 1.87122 0.00006 0.00000 0.00355 0.00387 1.87509 A33 2.29020 0.00008 0.00000 -0.00313 -0.00330 2.28689 A34 2.12175 -0.00014 0.00000 -0.00046 -0.00064 2.12111 A35 1.65349 0.00026 0.00000 0.02775 0.02813 1.68162 A36 1.84968 0.00014 0.00000 0.02280 0.02245 1.87213 A37 1.55916 0.00028 0.00000 0.02173 0.02186 1.58102 A38 1.88333 0.00015 0.00000 -0.00833 -0.00882 1.87451 A39 2.10349 0.00047 0.00000 0.00046 -0.00108 2.10241 A40 2.22888 -0.00086 0.00000 -0.01986 -0.02067 2.20821 A41 1.88412 -0.00009 0.00000 -0.01360 -0.01453 1.86959 A42 1.73762 0.00020 0.00000 -0.02927 -0.02899 1.70862 A43 1.55872 0.00002 0.00000 -0.00323 -0.00273 1.55599 A44 1.87056 0.00000 0.00000 0.00929 0.00942 1.87998 A45 2.19742 0.00029 0.00000 0.00998 0.00950 2.20692 A46 2.09812 -0.00036 0.00000 0.00300 0.00236 2.10048 A47 1.87711 -0.00031 0.00000 -0.00287 -0.00284 1.87426 A48 2.27621 0.00004 0.00000 0.00540 0.00535 2.28156 A49 2.12959 0.00028 0.00000 -0.00223 -0.00229 2.12731 A50 1.90819 0.00013 0.00000 -0.00058 -0.00070 1.90748 A51 1.85057 -0.00002 0.00000 -0.04891 -0.04981 1.80076 D1 -2.97589 -0.00022 0.00000 -0.00801 -0.00780 -2.98369 D2 -0.10441 -0.00016 0.00000 0.00425 0.00431 -0.10010 D3 0.63502 -0.00019 0.00000 -0.01912 -0.01924 0.61578 D4 -2.77669 -0.00014 0.00000 -0.00687 -0.00713 -2.78381 D5 -1.14385 0.00027 0.00000 -0.00214 -0.00153 -1.14538 D6 1.72763 0.00033 0.00000 0.01012 0.01058 1.73821 D7 -0.53242 0.00011 0.00000 -0.00997 -0.01004 -0.54246 D8 1.57367 -0.00003 0.00000 -0.01734 -0.01729 1.55638 D9 -2.70766 -0.00010 0.00000 -0.02240 -0.02230 -2.72996 D10 3.07160 -0.00005 0.00000 -0.02841 -0.02850 3.04311 D11 -1.10549 -0.00018 0.00000 -0.03577 -0.03575 -1.14124 D12 0.89637 -0.00026 0.00000 -0.04083 -0.04076 0.85561 D13 1.28623 0.00018 0.00000 -0.02599 -0.02618 1.26005 D14 -2.89087 0.00004 0.00000 -0.03336 -0.03344 -2.92430 D15 -0.88901 -0.00003 0.00000 -0.03842 -0.03844 -0.92745 D16 1.06500 -0.00022 0.00000 -0.05185 -0.05138 1.01362 D17 -0.88409 -0.00027 0.00000 -0.04565 -0.04582 -0.92991 D18 -2.98810 0.00007 0.00000 -0.04560 -0.04558 -3.03368 D19 -3.11432 0.00030 0.00000 -0.03526 -0.03479 3.13407 D20 1.21978 0.00025 0.00000 -0.02905 -0.02923 1.19055 D21 -0.88424 0.00060 0.00000 -0.02900 -0.02899 -0.91323 D22 -1.05508 -0.00010 0.00000 -0.04914 -0.04868 -1.10376 D23 -3.00417 -0.00015 0.00000 -0.04294 -0.04312 -3.04729 D24 1.17500 0.00019 0.00000 -0.04289 -0.04288 1.13212 D25 2.94694 0.00029 0.00000 0.00943 0.00923 2.95617 D26 0.04902 0.00023 0.00000 0.00876 0.00878 0.05780 D27 -0.59723 0.00025 0.00000 -0.00831 -0.00823 -0.60547 D28 2.78804 0.00019 0.00000 -0.00898 -0.00869 2.77935 D29 1.12901 -0.00036 0.00000 0.00025 -0.00040 1.12860 D30 -1.76891 -0.00042 0.00000 -0.00043 -0.00086 -1.76977 D31 2.82513 0.00004 0.00000 -0.02064 -0.02125 2.80388 D32 -1.46255 0.00027 0.00000 -0.01747 -0.01769 -1.48024 D33 0.63358 0.00008 0.00000 -0.01927 -0.01934 0.61424 D34 -0.71061 -0.00007 0.00000 -0.03650 -0.03682 -0.74743 D35 1.28489 0.00015 0.00000 -0.03334 -0.03325 1.25163 D36 -2.90216 -0.00003 0.00000 -0.03514 -0.03491 -2.93707 D37 1.05779 -0.00024 0.00000 -0.02150 -0.02202 1.03577 D38 3.05329 -0.00002 0.00000 -0.01833 -0.01845 3.03483 D39 -1.13376 -0.00020 0.00000 -0.02013 -0.02011 -1.15387 D40 1.01094 0.00019 0.00000 -0.04335 -0.04313 0.96782 D41 -0.91173 -0.00008 0.00000 -0.04825 -0.04850 -0.96023 D42 3.11538 0.00070 0.00000 -0.03996 -0.04016 3.07522 D43 -1.10347 -0.00018 0.00000 -0.04990 -0.04969 -1.15316 D44 -3.02614 -0.00045 0.00000 -0.05480 -0.05507 -3.08121 D45 1.00097 0.00033 0.00000 -0.04652 -0.04672 0.95424 D46 3.12031 -0.00055 0.00000 -0.05202 -0.05191 3.06840 D47 1.19764 -0.00082 0.00000 -0.05693 -0.05728 1.14036 D48 -1.05844 -0.00004 0.00000 -0.04864 -0.04894 -1.10738 D49 -0.05554 0.00029 0.00000 0.03192 0.03199 -0.02355 D50 -2.92728 0.00023 0.00000 0.01904 0.01928 -2.90800 D51 2.84347 0.00033 0.00000 0.03182 0.03168 2.87514 D52 -0.02827 0.00027 0.00000 0.01895 0.01897 -0.00930 D53 -0.73925 0.00020 0.00000 0.05124 0.05089 -0.68836 D54 -2.74517 -0.00022 0.00000 0.04362 0.04323 -2.70194 D55 1.46246 0.00025 0.00000 0.05462 0.05404 1.51651 D56 -0.07575 -0.00014 0.00000 0.02369 0.02396 -0.05179 D57 -2.16318 0.00023 0.00000 0.03510 0.03515 -2.12803 D58 2.09102 0.00020 0.00000 0.03568 0.03569 2.12671 D59 -2.25432 -0.00041 0.00000 0.01615 0.01660 -2.23772 D60 1.94143 -0.00004 0.00000 0.02755 0.02779 1.96922 D61 -0.08756 -0.00007 0.00000 0.02813 0.02834 -0.05922 D62 1.99228 -0.00003 0.00000 0.02690 0.02709 2.01937 D63 -0.09515 0.00034 0.00000 0.03831 0.03828 -0.05687 D64 -2.12414 0.00031 0.00000 0.03889 0.03883 -2.08531 D65 -0.18139 -0.00053 0.00000 -0.06674 -0.06543 -0.24682 D66 -1.81418 -0.00019 0.00000 -0.02183 -0.02159 -1.83578 D67 0.07925 0.00008 0.00000 0.01113 0.01102 0.09027 D68 2.86289 -0.00072 0.00000 -0.06366 -0.06373 2.79916 D69 1.32061 0.00016 0.00000 -0.02971 -0.02945 1.29115 D70 -3.06914 0.00043 0.00000 0.00326 0.00316 -3.06598 D71 -0.28550 -0.00037 0.00000 -0.07153 -0.07159 -0.35709 D72 -0.15099 0.00005 0.00000 -0.00090 -0.00080 -0.15179 D73 2.99661 -0.00026 0.00000 0.00606 0.00617 3.00278 D74 -0.08485 0.00004 0.00000 0.05567 0.05581 -0.02904 D75 1.77269 0.00022 0.00000 0.02086 0.02103 1.79372 D76 -1.87632 -0.00005 0.00000 0.06610 0.06673 -1.80959 D77 -1.83950 -0.00035 0.00000 0.01914 0.01909 -1.82040 D78 0.01804 -0.00017 0.00000 -0.01567 -0.01568 0.00236 D79 2.65222 -0.00044 0.00000 0.02957 0.03001 2.68223 D80 1.69349 0.00014 0.00000 0.09520 0.09422 1.78770 D81 -2.73216 0.00033 0.00000 0.06039 0.05944 -2.67272 D82 -0.09798 0.00006 0.00000 0.10563 0.10514 0.00715 D83 2.22544 0.00122 0.00000 0.08491 0.08486 2.31030 D84 -1.35113 0.00055 0.00000 -0.00211 -0.00135 -1.35248 D85 1.84951 0.00021 0.00000 -0.00801 -0.00874 1.84077 D86 -1.26687 -0.00026 0.00000 -0.02233 -0.02292 -1.28978 D87 -0.11021 0.00023 0.00000 0.01576 0.01589 -0.09431 D88 3.05660 -0.00024 0.00000 0.00144 0.00172 3.05832 D89 -2.77889 0.00027 0.00000 -0.02868 -0.02879 -2.80768 D90 0.38792 -0.00020 0.00000 -0.04300 -0.04297 0.34495 D91 0.16231 -0.00018 0.00000 -0.00911 -0.00922 0.15309 D92 -3.00192 0.00024 0.00000 0.00388 0.00357 -2.99835 Item Value Threshold Converged? Maximum Force 0.002587 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.174010 0.001800 NO RMS Displacement 0.036622 0.001200 NO Predicted change in Energy=-3.757548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379155 1.362529 0.102938 2 6 0 -1.359912 -1.360991 0.358397 3 6 0 -1.102628 -0.586616 1.484459 4 6 0 -1.126737 0.811604 1.357450 5 1 0 -1.254174 2.433609 -0.039078 6 1 0 -1.176621 -2.431986 0.393190 7 1 0 -0.671227 -1.042761 2.371399 8 1 0 -0.720988 1.431600 2.152078 9 6 0 -2.364304 -0.867526 -0.669950 10 1 0 -2.219495 -1.375009 -1.631486 11 1 0 -3.358073 -1.178022 -0.319782 12 6 0 -2.342187 0.678738 -0.840167 13 1 0 -3.341098 1.080626 -0.625687 14 1 0 -2.126915 0.962050 -1.875962 15 6 0 1.495164 -1.094031 0.136617 16 6 0 0.480336 -0.727026 -0.879053 17 6 0 0.461417 0.660044 -0.965438 18 6 0 1.463435 1.184468 -0.010589 19 8 0 1.964910 0.095105 0.709420 20 1 0 0.208522 -1.426109 -1.662084 21 1 0 0.166573 1.246440 -1.825362 22 8 0 1.902303 -2.167174 0.493237 23 8 0 1.838026 2.308045 0.194900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.735542 0.000000 3 C 2.405043 1.390635 0.000000 4 C 1.393209 2.402634 1.404184 0.000000 5 H 1.087658 3.816825 3.386132 2.144161 0.000000 6 H 3.810986 1.087123 2.145165 3.384253 4.885374 7 H 3.381197 2.151217 1.086664 2.162002 4.270289 8 H 2.153353 3.379952 2.159760 1.086490 2.467686 9 C 2.557543 1.519806 2.512412 2.908850 3.539475 10 H 3.347913 2.167653 3.402656 3.861236 4.239479 11 H 3.247955 2.118030 2.948233 3.427912 4.189160 12 C 1.511439 2.561624 2.922587 2.514854 2.214743 13 H 2.111773 3.294695 3.499023 2.984728 2.555371 14 H 2.153039 3.313182 3.839265 3.387911 2.510240 15 C 3.781208 2.876094 2.970298 3.463560 4.475933 16 C 2.964498 2.306449 2.848100 3.154681 3.701850 17 C 2.241120 3.025618 3.162656 2.817980 2.635702 18 C 2.850422 3.819267 3.457829 2.952888 2.991080 19 O 3.627251 3.646625 3.236544 3.239073 4.048624 20 H 3.662311 2.558627 3.510640 3.988467 4.435206 21 H 2.474084 3.727957 3.990724 3.462950 2.572684 22 O 4.835194 3.363058 3.536990 4.335328 5.604812 23 O 3.354506 4.869842 4.323132 3.518619 3.103581 6 7 8 9 10 6 H 0.000000 7 H 2.469551 0.000000 8 H 4.269495 2.484560 0.000000 9 C 2.233471 3.485258 3.993785 0.000000 10 H 2.510797 4.304720 4.943475 1.096841 0.000000 11 H 2.615240 3.805245 4.458075 1.098454 1.748065 12 C 3.543489 4.008718 3.485487 1.555762 2.204341 13 H 4.249884 4.540871 3.834598 2.179767 2.880933 14 H 4.191848 4.917151 4.292111 2.204125 2.351635 15 C 2.999065 3.112897 3.918192 3.949349 4.123571 16 C 2.696479 3.462834 3.910320 2.855773 2.876652 17 C 3.753623 3.913682 3.422322 3.225754 3.431087 18 C 4.495739 3.897588 3.083813 4.392838 4.768879 19 O 4.044182 3.317548 3.328893 4.644504 5.015010 20 H 2.674801 4.146070 4.855752 2.813500 2.428748 21 H 4.500774 4.853365 4.079471 3.494162 3.550058 22 O 3.091911 3.378588 4.752324 4.609342 4.704381 23 O 5.620971 4.718198 3.338751 5.337771 5.776163 11 12 13 14 15 11 H 0.000000 12 C 2.179538 0.000000 13 H 2.279333 1.097880 0.000000 14 H 2.918451 1.095207 1.746851 0.000000 15 C 4.875373 4.338442 5.357208 4.625733 0.000000 16 C 3.905068 3.153461 4.234992 3.262600 1.481943 17 C 4.287641 2.806463 3.840761 2.760385 2.315154 18 C 5.378094 3.927686 4.844860 4.052123 2.283469 19 O 5.569044 4.614426 5.559450 4.917197 1.401002 20 H 3.818890 3.407645 4.467398 3.347135 2.236303 21 H 4.535187 2.754409 3.710859 2.311607 3.330514 22 O 5.413961 5.281371 6.268450 5.624922 1.201905 23 O 6.278296 4.604366 5.385467 4.671288 3.419805 16 17 18 19 20 16 C 0.000000 17 C 1.389886 0.000000 18 C 2.318302 1.480134 0.000000 19 O 2.324458 2.320516 1.398786 0.000000 20 H 1.084314 2.213890 3.334270 3.320094 0.000000 21 H 2.210999 1.081787 2.231388 3.314319 2.677861 22 O 2.445240 3.492427 3.417594 2.273447 2.839627 23 O 3.494045 2.440767 1.202069 2.275508 4.477452 21 22 23 21 H 0.000000 22 O 4.476765 0.000000 23 O 2.828819 4.485613 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 -1.277821 -1.375751 -0.275017 2 6 0 -1.333696 1.358774 -0.324471 3 6 0 -0.913514 0.682488 -1.464625 4 6 0 -0.898449 -0.721479 -1.445077 5 1 0 -1.129333 -2.450485 -0.198216 6 1 0 -1.189212 2.434164 -0.257415 7 1 0 -0.396953 1.218934 -2.255971 8 1 0 -0.376682 -1.265381 -2.227630 9 6 0 -2.434183 0.757196 0.533925 10 1 0 -2.425413 1.192218 1.540771 11 1 0 -3.390116 1.064576 0.088606 12 6 0 -2.372698 -0.796304 0.590970 13 1 0 -3.322378 -1.209559 0.226734 14 1 0 -2.272270 -1.153034 1.621570 15 6 0 1.482423 1.159737 0.224869 16 6 0 0.368200 0.684860 1.078774 17 6 0 0.392850 -0.704675 1.059575 18 6 0 1.521631 -1.123243 0.198500 19 8 0 2.063159 0.033270 -0.372312 20 1 0 -0.022374 1.312433 1.872085 21 1 0 0.020045 -1.364781 1.831287 22 8 0 1.887452 2.268969 0.000967 23 8 0 1.961417 -2.215828 -0.041949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250081 0.8525332 0.6492269 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1274697923 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011439 0.000483 0.000697 Ang= -1.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683122414 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170691 0.000790456 0.003024796 2 6 -0.001387541 0.002874228 -0.001554280 3 6 -0.000819212 -0.000801706 -0.001082516 4 6 -0.001050768 0.000469430 -0.000516324 5 1 0.000869784 0.000007506 0.000644834 6 1 -0.000078042 -0.000002122 0.000270010 7 1 0.000161748 0.000303783 0.000051648 8 1 -0.000007260 0.000109995 -0.000025187 9 6 0.001687775 -0.002186877 0.000423673 10 1 0.000577950 0.000446025 0.001116432 11 1 0.000291652 -0.000272355 0.000159963 12 6 -0.001373656 -0.000291866 -0.000900854 13 1 -0.000098770 0.000032471 -0.000113210 14 1 -0.000230612 -0.000101323 -0.000241509 15 6 -0.001084580 -0.000889868 -0.000802988 16 6 0.002772162 -0.003795564 -0.000500186 17 6 -0.001288195 0.001767438 -0.000578838 18 6 0.000983939 0.000485795 0.000021354 19 8 -0.000464735 0.000710960 -0.000474649 20 1 -0.000096182 0.000635056 0.002056653 21 1 0.000953740 0.000242988 -0.000063737 22 8 0.000001643 0.000059704 -0.000713790 23 8 -0.000150148 -0.000594155 -0.000201296 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795564 RMS 0.001072311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002637387 RMS 0.000530716 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03207 -0.00092 0.00054 0.00899 0.01191 Eigenvalues --- 0.01207 0.01298 0.01575 0.01722 0.02211 Eigenvalues --- 0.02258 0.02588 0.02685 0.03040 0.03308 Eigenvalues --- 0.03491 0.03494 0.03800 0.03954 0.04046 Eigenvalues --- 0.04392 0.04684 0.05131 0.05645 0.06007 Eigenvalues --- 0.06464 0.06615 0.07286 0.08204 0.08763 Eigenvalues --- 0.10034 0.10427 0.11777 0.12373 0.13006 Eigenvalues --- 0.14061 0.15886 0.17351 0.18447 0.20560 Eigenvalues --- 0.20893 0.22570 0.23038 0.25698 0.26071 Eigenvalues --- 0.27307 0.28651 0.30051 0.30899 0.31978 Eigenvalues --- 0.32280 0.33265 0.33842 0.34099 0.34228 Eigenvalues --- 0.34807 0.34906 0.36349 0.36446 0.45838 Eigenvalues --- 0.52492 0.92938 0.943521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D4 D28 D71 1 0.57552 0.51292 -0.14334 0.14285 0.14167 D90 D81 D79 D83 D3 1 -0.13433 -0.13161 0.12219 -0.12130 -0.11712 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05337 -0.08386 0.00102 -0.03207 2 R2 0.00238 0.00167 -0.00074 -0.00092 3 R3 0.02252 -0.00164 -0.00018 0.00054 4 R4 -0.43039 0.57552 -0.00066 0.00899 5 R5 0.05601 -0.07285 -0.00074 0.01191 6 R6 0.00261 0.00099 0.00026 0.01207 7 R7 0.01996 -0.02793 0.00052 0.01298 8 R8 -0.48523 0.51292 0.00029 0.01575 9 R9 -0.04326 0.07143 0.00014 0.01722 10 R10 -0.00025 0.00114 0.00073 0.02211 11 R11 -0.00018 0.00023 -0.00013 0.02258 12 R12 -0.00263 -0.00105 0.00013 0.02588 13 R13 -0.00222 0.00062 -0.00036 0.02685 14 R14 0.00774 0.00767 0.00010 0.03040 15 R15 0.03736 0.11446 -0.00001 0.03308 16 R16 -0.00170 -0.00071 0.00011 0.03491 17 R17 0.00041 0.00162 0.00009 0.03494 18 R18 0.01540 -0.02188 0.00028 0.03800 19 R19 0.00256 0.01055 0.00019 0.03954 20 R20 -0.00190 0.00100 -0.00001 0.04046 21 R21 0.06768 -0.10891 0.00023 0.04392 22 R22 0.01120 -0.01003 -0.00014 0.04684 23 R23 0.01628 -0.02457 0.00104 0.05131 24 R24 0.00668 -0.00194 -0.00128 0.05645 25 R25 0.00360 0.00751 -0.00041 0.06007 26 R26 -0.00198 -0.00110 -0.00116 0.06464 27 A1 -0.02620 -0.00071 0.00054 0.06615 28 A2 -0.02053 0.04344 0.00015 0.07286 29 A3 0.00763 -0.01200 0.00010 0.08204 30 A4 -0.01364 0.00298 0.00038 0.08763 31 A5 0.05159 -0.00411 0.00024 0.10034 32 A6 0.07868 -0.08735 0.00063 0.10427 33 A7 -0.02474 0.00046 0.00114 0.11777 34 A8 -0.02385 0.04242 -0.00015 0.12373 35 A9 0.02486 -0.01315 0.00093 0.13006 36 A10 -0.00784 0.00486 -0.00085 0.14061 37 A11 0.03921 -0.04257 -0.00202 0.15886 38 A12 0.07433 -0.06052 0.00036 0.17351 39 A13 -0.01853 0.01808 -0.00107 0.18447 40 A14 0.00794 0.00044 0.00204 0.20560 41 A15 0.02132 -0.02514 0.00225 0.20893 42 A16 -0.01991 0.00263 0.00078 0.22570 43 A17 0.01094 0.00772 0.00129 0.23038 44 A18 0.02201 -0.01586 -0.00089 0.25698 45 A19 0.00064 0.01627 0.00103 0.26071 46 A20 0.00309 -0.01997 -0.00144 0.27307 47 A21 -0.01361 0.00980 -0.00075 0.28651 48 A22 0.00987 0.00070 -0.00224 0.30051 49 A23 -0.00602 -0.00117 0.00005 0.30899 50 A24 0.00827 -0.00755 -0.00159 0.31978 51 A25 -0.05163 0.07758 -0.00034 0.32280 52 A26 -0.02521 0.00849 -0.00013 0.33265 53 A27 0.01145 -0.01211 -0.00053 0.33842 54 A28 -0.00039 0.00699 0.00006 0.34099 55 A29 0.00539 -0.01466 -0.00013 0.34228 56 A30 0.00679 0.01368 0.00026 0.34807 57 A31 0.00433 -0.00483 0.00019 0.34906 58 A32 0.00588 -0.01258 -0.00004 0.36349 59 A33 -0.00783 0.00470 0.00000 0.36446 60 A34 0.00202 0.00845 0.00240 0.45838 61 A35 0.04489 -0.07274 0.00013 0.52492 62 A36 0.01109 -0.02221 0.00036 0.92938 63 A37 0.09741 -0.01612 -0.00044 0.94352 64 A38 -0.00878 0.01059 0.000001000.00000 65 A39 -0.00710 0.03449 0.000001000.00000 66 A40 -0.05745 0.00598 0.000001000.00000 67 A41 0.01941 -0.01795 0.000001000.00000 68 A42 0.03825 -0.11549 0.000001000.00000 69 A43 0.10124 0.00575 0.000001000.00000 70 A44 -0.01040 0.03845 0.000001000.00000 71 A45 -0.05990 -0.00382 0.000001000.00000 72 A46 -0.00524 0.02002 0.000001000.00000 73 A47 0.00605 -0.02687 0.000001000.00000 74 A48 -0.00659 0.00710 0.000001000.00000 75 A49 0.00058 0.02019 0.000001000.00000 76 A50 0.01374 -0.00451 0.000001000.00000 77 A51 -0.07721 0.00195 0.000001000.00000 78 D1 -0.03554 -0.00548 0.000001000.00000 79 D2 0.02415 -0.03170 0.000001000.00000 80 D3 0.11452 -0.11712 0.000001000.00000 81 D4 0.17422 -0.14334 0.000001000.00000 82 D5 0.02216 -0.01803 0.000001000.00000 83 D6 0.08185 -0.04426 0.000001000.00000 84 D7 -0.13050 0.10295 0.000001000.00000 85 D8 -0.13130 0.08175 0.000001000.00000 86 D9 -0.12013 0.07296 0.000001000.00000 87 D10 0.01811 -0.00392 0.000001000.00000 88 D11 0.01731 -0.02512 0.000001000.00000 89 D12 0.02848 -0.03391 0.000001000.00000 90 D13 -0.07805 0.04518 0.000001000.00000 91 D14 -0.07885 0.02398 0.000001000.00000 92 D15 -0.06769 0.01519 0.000001000.00000 93 D16 0.00124 -0.01686 0.000001000.00000 94 D17 -0.00748 -0.00911 0.000001000.00000 95 D18 -0.02007 -0.02277 0.000001000.00000 96 D19 -0.00969 -0.02209 0.000001000.00000 97 D20 -0.01841 -0.01433 0.000001000.00000 98 D21 -0.03100 -0.02799 0.000001000.00000 99 D22 0.00228 -0.03863 0.000001000.00000 100 D23 -0.00643 -0.03088 0.000001000.00000 101 D24 -0.01903 -0.04453 0.000001000.00000 102 D25 0.03446 -0.01832 0.000001000.00000 103 D26 -0.01775 0.01563 0.000001000.00000 104 D27 -0.11638 0.10890 0.000001000.00000 105 D28 -0.16859 0.14285 0.000001000.00000 106 D29 -0.02023 0.04009 0.000001000.00000 107 D30 -0.07244 0.07403 0.000001000.00000 108 D31 0.07003 -0.09128 0.000001000.00000 109 D32 0.08377 -0.09332 0.000001000.00000 110 D33 0.08795 -0.11004 0.000001000.00000 111 D34 -0.08098 0.03147 0.000001000.00000 112 D35 -0.06725 0.02943 0.000001000.00000 113 D36 -0.06306 0.01271 0.000001000.00000 114 D37 0.00198 -0.04847 0.000001000.00000 115 D38 0.01572 -0.05051 0.000001000.00000 116 D39 0.01991 -0.06723 0.000001000.00000 117 D40 -0.00475 -0.04187 0.000001000.00000 118 D41 -0.01468 -0.02086 0.000001000.00000 119 D42 0.00480 -0.01492 0.000001000.00000 120 D43 0.00453 -0.02807 0.000001000.00000 121 D44 -0.00540 -0.00706 0.000001000.00000 122 D45 0.01408 -0.00112 0.000001000.00000 123 D46 -0.01010 -0.01280 0.000001000.00000 124 D47 -0.02003 0.00820 0.000001000.00000 125 D48 -0.00055 0.01414 0.000001000.00000 126 D49 0.01551 0.00378 0.000001000.00000 127 D50 -0.04234 0.02636 0.000001000.00000 128 D51 0.06575 -0.02648 0.000001000.00000 129 D52 0.00790 -0.00390 0.000001000.00000 130 D53 0.07154 -0.04859 0.000001000.00000 131 D54 0.06214 -0.03343 0.000001000.00000 132 D55 0.04959 -0.02420 0.000001000.00000 133 D56 0.02973 0.00246 0.000001000.00000 134 D57 0.02765 0.02225 0.000001000.00000 135 D58 0.01514 0.02909 0.000001000.00000 136 D59 0.04414 -0.02586 0.000001000.00000 137 D60 0.04206 -0.00607 0.000001000.00000 138 D61 0.02956 0.00077 0.000001000.00000 139 D62 0.03061 -0.02147 0.000001000.00000 140 D63 0.02852 -0.00169 0.000001000.00000 141 D64 0.01602 0.00515 0.000001000.00000 142 D65 0.04612 -0.02768 0.000001000.00000 143 D66 -0.05092 0.03884 0.000001000.00000 144 D67 -0.02421 -0.00985 0.000001000.00000 145 D68 -0.19071 0.09582 0.000001000.00000 146 D69 -0.04507 0.08468 0.000001000.00000 147 D70 -0.01836 0.03600 0.000001000.00000 148 D71 -0.18486 0.14167 0.000001000.00000 149 D72 0.03633 0.02667 0.000001000.00000 150 D73 0.03126 -0.01389 0.000001000.00000 151 D74 0.00620 0.02742 0.000001000.00000 152 D75 0.05295 -0.09429 0.000001000.00000 153 D76 -0.11607 0.03631 0.000001000.00000 154 D77 -0.04490 0.11329 0.000001000.00000 155 D78 0.00186 -0.00842 0.000001000.00000 156 D79 -0.16717 0.12219 0.000001000.00000 157 D80 0.11730 -0.00990 0.000001000.00000 158 D81 0.16406 -0.13161 0.000001000.00000 159 D82 -0.00497 -0.00101 0.000001000.00000 160 D83 0.10971 -0.12130 0.000001000.00000 161 D84 -0.07440 0.00941 0.000001000.00000 162 D85 0.05451 -0.03041 0.000001000.00000 163 D86 0.05044 -0.07582 0.000001000.00000 164 D87 0.02118 0.02425 0.000001000.00000 165 D88 0.01710 -0.02116 0.000001000.00000 166 D89 0.19503 -0.08892 0.000001000.00000 167 D90 0.19096 -0.13433 0.000001000.00000 168 D91 -0.03510 -0.03330 0.000001000.00000 169 D92 -0.03153 0.00716 0.000001000.00000 RFO step: Lambda0=3.236276192D-05 Lambda=-1.44443668D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.915 Iteration 1 RMS(Cart)= 0.06780241 RMS(Int)= 0.00307241 Iteration 2 RMS(Cart)= 0.00359517 RMS(Int)= 0.00106885 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00106884 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63278 -0.00145 0.00000 -0.00686 -0.00648 2.62630 R2 2.05538 0.00002 0.00000 -0.00073 -0.00073 2.05464 R3 2.85621 0.00200 0.00000 0.02161 0.02163 2.87783 R4 4.23510 0.00166 0.00000 0.13661 0.13645 4.37155 R5 2.62792 -0.00079 0.00000 0.00223 0.00240 2.63032 R6 2.05436 0.00000 0.00000 0.00147 0.00147 2.05584 R7 2.87202 -0.00264 0.00000 -0.03773 -0.03680 2.83522 R8 4.35856 0.00055 0.00000 -0.20469 -0.20620 4.15236 R9 2.65352 -0.00011 0.00000 -0.01073 -0.01015 2.64338 R10 2.05350 -0.00002 0.00000 -0.00019 -0.00019 2.05331 R11 2.05317 0.00004 0.00000 0.00034 0.00034 2.05350 R12 2.07273 -0.00112 0.00000 -0.01233 -0.01195 2.06077 R13 2.07578 -0.00013 0.00000 -0.00129 -0.00129 2.07449 R14 2.93997 0.00069 0.00000 0.01135 0.01175 2.95171 R15 4.58967 -0.00049 0.00000 0.05262 0.05293 4.64259 R16 2.07469 0.00008 0.00000 0.00144 0.00144 2.07613 R17 2.06964 0.00015 0.00000 -0.00126 -0.00126 2.06838 R18 2.80047 -0.00187 0.00000 -0.00599 -0.00586 2.79461 R19 2.64751 0.00050 0.00000 -0.00778 -0.00788 2.63963 R20 2.27127 -0.00027 0.00000 -0.00009 -0.00009 2.27118 R21 2.62650 0.00232 0.00000 0.02449 0.02371 2.65022 R22 2.04906 -0.00207 0.00000 -0.01927 -0.01898 2.03007 R23 2.79705 -0.00009 0.00000 -0.00367 -0.00368 2.79337 R24 2.04428 -0.00007 0.00000 -0.00090 -0.00090 2.04339 R25 2.64332 -0.00038 0.00000 0.00381 0.00357 2.64689 R26 2.27158 -0.00064 0.00000 -0.00048 -0.00048 2.27110 A1 2.07849 -0.00030 0.00000 -0.00554 -0.00617 2.07231 A2 2.09255 -0.00035 0.00000 0.00356 0.00276 2.09530 A3 1.72795 0.00061 0.00000 -0.00879 -0.00858 1.71938 A4 2.02334 0.00066 0.00000 0.02664 0.02640 2.04974 A5 1.72345 -0.00015 0.00000 -0.00030 0.00129 1.72473 A6 1.65491 -0.00049 0.00000 -0.04615 -0.04771 1.60720 A7 2.08458 -0.00003 0.00000 -0.02638 -0.02695 2.05763 A8 2.08216 0.00010 0.00000 0.00765 0.00606 2.08822 A9 1.70497 0.00053 0.00000 0.01646 0.01618 1.72114 A10 2.04087 -0.00024 0.00000 -0.01272 -0.01355 2.02732 A11 1.72484 -0.00053 0.00000 -0.00106 -0.00055 1.72429 A12 1.64588 0.00043 0.00000 0.06261 0.06134 1.70723 A13 2.06925 0.00055 0.00000 0.00045 0.00076 2.07001 A14 2.09511 0.00003 0.00000 0.00167 0.00148 2.09659 A15 2.09281 -0.00058 0.00000 -0.00111 -0.00140 2.09141 A16 2.06953 -0.00021 0.00000 -0.00667 -0.00616 2.06337 A17 2.09505 0.00000 0.00000 0.00419 0.00395 2.09900 A18 2.08938 0.00016 0.00000 0.00642 0.00595 2.09533 A19 1.93444 -0.00028 0.00000 -0.00291 -0.00286 1.93158 A20 1.86545 -0.00021 0.00000 -0.01030 -0.01100 1.85445 A21 1.96854 0.00031 0.00000 -0.00063 0.00043 1.96897 A22 1.84223 0.00005 0.00000 -0.00308 -0.00206 1.84018 A23 1.94128 0.00025 0.00000 0.01363 0.01190 1.95317 A24 1.90570 -0.00015 0.00000 0.00218 0.00239 1.90810 A25 1.72416 0.00043 0.00000 -0.01620 -0.02018 1.70398 A26 1.97190 -0.00062 0.00000 -0.01147 -0.01173 1.96017 A27 1.86734 0.00014 0.00000 0.00812 0.00827 1.87561 A28 1.92608 0.00047 0.00000 0.00095 0.00090 1.92698 A29 1.90659 0.00019 0.00000 0.00860 0.00910 1.91569 A30 1.94268 0.00002 0.00000 -0.00413 -0.00448 1.93820 A31 1.84305 -0.00017 0.00000 -0.00062 -0.00066 1.84240 A32 1.87509 -0.00007 0.00000 0.00035 0.00035 1.87544 A33 2.28689 -0.00047 0.00000 -0.01191 -0.01190 2.27499 A34 2.12111 0.00054 0.00000 0.01154 0.01152 2.13263 A35 1.68162 0.00068 0.00000 0.06140 0.06383 1.74545 A36 1.87213 -0.00070 0.00000 -0.00066 -0.00433 1.86780 A37 1.58102 -0.00013 0.00000 -0.02316 -0.02275 1.55827 A38 1.87451 0.00018 0.00000 0.00300 0.00276 1.87727 A39 2.10241 -0.00065 0.00000 -0.02808 -0.02832 2.07409 A40 2.20821 0.00054 0.00000 0.00954 0.01007 2.21829 A41 1.86959 -0.00010 0.00000 -0.00238 -0.00687 1.86272 A42 1.70862 0.00049 0.00000 -0.03476 -0.03264 1.67598 A43 1.55599 0.00014 0.00000 0.02499 0.02620 1.58219 A44 1.87998 -0.00044 0.00000 -0.01188 -0.01156 1.86842 A45 2.20692 0.00045 0.00000 0.01220 0.01237 2.21928 A46 2.10048 -0.00025 0.00000 0.00325 0.00299 2.10347 A47 1.87426 -0.00026 0.00000 0.00439 0.00415 1.87842 A48 2.28156 0.00008 0.00000 0.00264 0.00274 2.28430 A49 2.12731 0.00018 0.00000 -0.00714 -0.00706 2.12025 A50 1.90748 0.00060 0.00000 0.00078 0.00076 1.90824 A51 1.80076 0.00010 0.00000 -0.04645 -0.05131 1.74944 D1 -2.98369 0.00023 0.00000 0.05579 0.05580 -2.92789 D2 -0.10010 0.00008 0.00000 0.07379 0.07338 -0.02672 D3 0.61578 0.00004 0.00000 -0.01091 -0.01074 0.60504 D4 -2.78381 -0.00011 0.00000 0.00709 0.00684 -2.77697 D5 -1.14538 0.00034 0.00000 0.04823 0.05015 -1.09523 D6 1.73821 0.00018 0.00000 0.06623 0.06772 1.80594 D7 -0.54246 -0.00015 0.00000 -0.01492 -0.01512 -0.55758 D8 1.55638 -0.00019 0.00000 -0.00571 -0.00540 1.55097 D9 -2.72996 -0.00008 0.00000 -0.00153 -0.00117 -2.73113 D10 3.04311 -0.00010 0.00000 -0.07167 -0.07268 2.97042 D11 -1.14124 -0.00015 0.00000 -0.06246 -0.06297 -1.20421 D12 0.85561 -0.00003 0.00000 -0.05828 -0.05874 0.79687 D13 1.26005 0.00019 0.00000 -0.05263 -0.05341 1.20663 D14 -2.92430 0.00015 0.00000 -0.04342 -0.04370 -2.96800 D15 -0.92745 0.00026 0.00000 -0.03924 -0.03947 -0.96692 D16 1.01362 -0.00044 0.00000 -0.12003 -0.11961 0.89400 D17 -0.92991 -0.00012 0.00000 -0.09317 -0.09341 -1.02332 D18 -3.03368 0.00008 0.00000 -0.09802 -0.09782 -3.13150 D19 3.13407 -0.00063 0.00000 -0.12837 -0.12808 3.00599 D20 1.19055 -0.00032 0.00000 -0.10151 -0.10188 1.08866 D21 -0.91323 -0.00011 0.00000 -0.10636 -0.10629 -1.01952 D22 -1.10376 -0.00008 0.00000 -0.11106 -0.11072 -1.21448 D23 -3.04729 0.00023 0.00000 -0.08420 -0.08452 -3.13181 D24 1.13212 0.00043 0.00000 -0.08904 -0.08893 1.04320 D25 2.95617 0.00010 0.00000 0.05633 0.05505 3.01122 D26 0.05780 0.00016 0.00000 0.05187 0.05135 0.10915 D27 -0.60547 -0.00043 0.00000 -0.02970 -0.02992 -0.63539 D28 2.77935 -0.00037 0.00000 -0.03416 -0.03363 2.74573 D29 1.12860 0.00042 0.00000 0.05499 0.05381 1.18241 D30 -1.76977 0.00047 0.00000 0.05053 0.05011 -1.71966 D31 2.80388 0.00047 0.00000 0.01731 0.01567 2.81955 D32 -1.48024 0.00026 0.00000 0.00645 0.00578 -1.47446 D33 0.61424 0.00012 0.00000 0.00198 0.00177 0.61601 D34 -0.74743 0.00000 0.00000 -0.07001 -0.07116 -0.81859 D35 1.25163 -0.00021 0.00000 -0.08087 -0.08105 1.17058 D36 -2.93707 -0.00035 0.00000 -0.08534 -0.08506 -3.02213 D37 1.03577 -0.00042 0.00000 -0.04003 -0.04185 0.99392 D38 3.03483 -0.00063 0.00000 -0.05089 -0.05175 2.98309 D39 -1.15387 -0.00077 0.00000 -0.05536 -0.05576 -1.20963 D40 0.96782 0.00045 0.00000 -0.09821 -0.09858 0.86924 D41 -0.96023 0.00018 0.00000 -0.12419 -0.12507 -1.08530 D42 3.07522 -0.00017 0.00000 -0.12490 -0.12585 2.94936 D43 -1.15316 0.00048 0.00000 -0.07478 -0.07458 -1.22774 D44 -3.08121 0.00021 0.00000 -0.10076 -0.10108 3.10090 D45 0.95424 -0.00014 0.00000 -0.10146 -0.10186 0.85238 D46 3.06840 0.00073 0.00000 -0.07510 -0.07475 2.99366 D47 1.14036 0.00045 0.00000 -0.10108 -0.10124 1.03911 D48 -1.10738 0.00011 0.00000 -0.10178 -0.10202 -1.20940 D49 -0.02355 -0.00011 0.00000 0.02813 0.02851 0.00496 D50 -2.90800 0.00007 0.00000 0.01051 0.01127 -2.89673 D51 2.87514 -0.00008 0.00000 0.03298 0.03261 2.90776 D52 -0.00930 0.00010 0.00000 0.01537 0.01537 0.00607 D53 -0.68836 -0.00008 0.00000 0.12287 0.12094 -0.56742 D54 -2.70194 0.00029 0.00000 0.13810 0.13634 -2.56560 D55 1.51651 0.00030 0.00000 0.13016 0.12840 1.64490 D56 -0.05179 -0.00004 0.00000 0.01611 0.01626 -0.03553 D57 -2.12803 0.00005 0.00000 0.00734 0.00719 -2.12084 D58 2.12671 0.00012 0.00000 0.00528 0.00510 2.13181 D59 -2.23772 -0.00010 0.00000 0.00971 0.01026 -2.22746 D60 1.96922 -0.00001 0.00000 0.00094 0.00120 1.97042 D61 -0.05922 0.00006 0.00000 -0.00112 -0.00089 -0.06012 D62 2.01937 -0.00022 0.00000 0.00428 0.00436 2.02373 D63 -0.05687 -0.00013 0.00000 -0.00449 -0.00471 -0.06158 D64 -2.08531 -0.00005 0.00000 -0.00655 -0.00680 -2.09211 D65 -0.24682 0.00009 0.00000 -0.15282 -0.15010 -0.39692 D66 -1.83578 0.00022 0.00000 -0.02451 -0.02293 -1.85871 D67 0.09027 -0.00023 0.00000 -0.00146 -0.00182 0.08845 D68 2.79916 0.00008 0.00000 -0.02973 -0.02821 2.77095 D69 1.29115 0.00045 0.00000 -0.02630 -0.02524 1.26591 D70 -3.06598 0.00000 0.00000 -0.00324 -0.00413 -3.07011 D71 -0.35709 0.00030 0.00000 -0.03151 -0.03052 -0.38761 D72 -0.15179 0.00007 0.00000 -0.01404 -0.01325 -0.16504 D73 3.00278 -0.00012 0.00000 -0.01223 -0.01094 2.99184 D74 -0.02904 0.00041 0.00000 0.12982 0.12992 0.10088 D75 1.79372 0.00074 0.00000 0.08504 0.08631 1.88003 D76 -1.80959 0.00009 0.00000 0.09278 0.09457 -1.71502 D77 -1.82040 -0.00014 0.00000 0.06028 0.05891 -1.76149 D78 0.00236 0.00019 0.00000 0.01551 0.01530 0.01766 D79 2.68223 -0.00047 0.00000 0.02324 0.02356 2.70579 D80 1.78770 -0.00008 0.00000 0.10298 0.10070 1.88840 D81 -2.67272 0.00025 0.00000 0.05820 0.05709 -2.61563 D82 0.00715 -0.00040 0.00000 0.06594 0.06535 0.07250 D83 2.31030 0.00000 0.00000 0.13264 0.13071 2.44100 D84 -1.35248 0.00018 0.00000 0.09399 0.09364 -1.25884 D85 1.84077 -0.00014 0.00000 -0.04358 -0.04594 1.79483 D86 -1.28978 -0.00019 0.00000 -0.03213 -0.03425 -1.32403 D87 -0.09431 -0.00011 0.00000 -0.02407 -0.02335 -0.11766 D88 3.05832 -0.00016 0.00000 -0.01261 -0.01166 3.04666 D89 -2.80768 0.00027 0.00000 -0.03441 -0.03427 -2.84195 D90 0.34495 0.00022 0.00000 -0.02296 -0.02258 0.32237 D91 0.15309 0.00002 0.00000 0.02405 0.02329 0.17638 D92 -2.99835 0.00006 0.00000 0.01390 0.01300 -2.98536 Item Value Threshold Converged? Maximum Force 0.002637 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.338008 0.001800 NO RMS Displacement 0.068280 0.001200 NO Predicted change in Energy=-9.639114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396293 1.382710 0.165061 2 6 0 -1.337156 -1.336474 0.283219 3 6 0 -1.102350 -0.614661 1.449947 4 6 0 -1.129421 0.782600 1.389860 5 1 0 -1.223360 2.450743 0.057560 6 1 0 -1.191924 -2.414211 0.313565 7 1 0 -0.687966 -1.110131 2.323683 8 1 0 -0.731752 1.370510 2.212702 9 6 0 -2.339676 -0.831977 -0.712492 10 1 0 -2.184087 -1.298745 -1.685705 11 1 0 -3.319458 -1.189698 -0.370193 12 6 0 -2.363958 0.726710 -0.810880 13 1 0 -3.371021 1.098048 -0.576469 14 1 0 -2.158950 1.059347 -1.833299 15 6 0 1.502992 -1.065564 0.214172 16 6 0 0.482127 -0.783185 -0.817853 17 6 0 0.442290 0.606190 -1.004596 18 6 0 1.457771 1.193726 -0.105356 19 8 0 1.960405 0.162344 0.698072 20 1 0 0.256582 -1.541416 -1.544672 21 1 0 0.119200 1.137237 -1.889378 22 8 0 1.913467 -2.113247 0.636468 23 8 0 1.839708 2.326751 0.016034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722393 0.000000 3 C 2.393079 1.391906 0.000000 4 C 1.389779 2.399643 1.398814 0.000000 5 H 1.087270 3.795641 3.368989 2.136949 0.000000 6 H 3.805317 1.087902 2.130204 3.373710 4.871787 7 H 3.372779 2.153178 1.086564 2.156233 4.254620 8 H 2.152811 3.378932 2.158713 1.086668 2.460329 9 C 2.562208 1.500334 2.500868 2.914011 3.551815 10 H 3.352038 2.143682 3.386803 3.860494 4.245071 11 H 3.256124 2.092369 2.925601 3.432784 4.222488 12 C 1.522883 2.551099 2.915865 2.523978 2.242195 13 H 2.128486 3.286726 3.490931 2.998455 2.616147 14 H 2.163251 3.300751 3.833851 3.394890 2.527184 15 C 3.795038 2.853875 2.918606 3.424551 4.452183 16 C 3.030789 2.197335 2.771621 3.150042 3.759431 17 C 2.313324 2.932377 3.146612 2.869636 2.702765 18 C 2.873068 3.790056 3.499064 3.016332 2.965653 19 O 3.611207 3.645884 3.248002 3.226502 3.972831 20 H 3.769045 2.433760 3.416623 3.991683 4.549144 21 H 2.564702 3.600055 3.963889 3.526786 2.705241 22 O 4.837195 3.360761 3.464486 4.267634 5.568198 23 O 3.374185 4.856241 4.400422 3.617669 3.065858 6 7 8 9 10 6 H 0.000000 7 H 2.448504 0.000000 8 H 4.259412 2.483508 0.000000 9 C 2.207622 3.467546 3.999140 0.000000 10 H 2.495142 4.283590 4.942850 1.090515 0.000000 11 H 2.548207 3.766703 4.463432 1.097773 1.741128 12 C 3.536019 4.001053 3.495800 1.561978 2.213626 13 H 4.228071 4.526116 3.849604 2.192526 2.895485 14 H 4.196400 4.914360 4.301609 2.205896 2.362841 15 C 3.015179 3.041762 3.862985 3.959718 4.154330 16 C 2.596691 3.368273 3.911031 2.824190 2.850906 17 C 3.678454 3.911608 3.509069 3.145310 3.315198 18 C 4.495953 3.976453 3.193534 4.346572 4.687542 19 O 4.089458 3.357927 3.316848 4.633472 4.999399 20 H 2.512566 4.005291 4.855304 2.817159 2.456755 21 H 4.380044 4.842733 4.195902 3.362875 3.358664 22 O 3.136607 3.258894 4.649544 4.642259 4.779733 23 O 5.635250 4.850416 3.514563 5.289193 5.677241 11 12 13 14 15 11 H 0.000000 12 C 2.186277 0.000000 13 H 2.297605 1.098643 0.000000 14 H 2.923296 1.094539 1.746492 0.000000 15 C 4.859312 4.383638 5.390949 4.702894 0.000000 16 C 3.849376 3.221805 4.294654 3.376588 1.478844 17 C 4.216446 2.815506 3.868663 2.767409 2.324918 18 C 5.345349 3.914266 4.852663 4.010551 2.282221 19 O 5.553932 4.614711 5.560944 4.917474 1.396833 20 H 3.780366 3.542609 4.589520 3.561190 2.207602 21 H 4.421189 2.738203 3.729196 2.280171 3.345465 22 O 5.408310 5.334467 6.301543 5.722735 1.201859 23 O 6.255523 4.573261 5.386322 4.584279 3.414738 16 17 18 19 20 16 C 0.000000 17 C 1.402434 0.000000 18 C 2.316832 1.478186 0.000000 19 O 2.318914 2.323952 1.400673 0.000000 20 H 1.074268 2.222247 3.315945 3.291765 0.000000 21 H 2.228879 1.081313 2.231076 3.321950 2.704233 22 O 2.435744 3.500399 3.419654 2.276909 2.798148 23 O 3.494294 2.440245 1.201814 2.272532 4.461480 21 22 23 21 H 0.000000 22 O 4.490539 0.000000 23 O 2.829432 4.483744 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 -1.301241 -1.347955 -0.412451 2 6 0 -1.306077 1.364387 -0.178779 3 6 0 -0.914301 0.801756 -1.390125 4 6 0 -0.908450 -0.591864 -1.510416 5 1 0 -1.111874 -2.418578 -0.420331 6 1 0 -1.189059 2.438892 -0.055187 7 1 0 -0.413678 1.410876 -2.137768 8 1 0 -0.399557 -1.063798 -2.346570 9 6 0 -2.404642 0.722899 0.616615 10 1 0 -2.378746 1.062642 1.652534 11 1 0 -3.346802 1.108762 0.206067 12 6 0 -2.395955 -0.835682 0.514020 13 1 0 -3.357182 -1.186993 0.114471 14 1 0 -2.304043 -1.294316 1.503577 15 6 0 1.512480 1.124195 0.198907 16 6 0 0.385074 0.698052 1.055841 17 6 0 0.363033 -0.704204 1.059705 18 6 0 1.494175 -1.157823 0.223176 19 8 0 2.058788 -0.025169 -0.376985 20 1 0 0.053537 1.353489 1.839765 21 1 0 -0.047269 -1.348823 1.824790 22 8 0 1.940030 2.222790 -0.035092 23 8 0 1.919944 -2.260711 0.007038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2273985 0.8533649 0.6496158 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8271754034 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.015329 -0.000575 0.007890 Ang= -1.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682387862 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441070 -0.002085397 -0.005318414 2 6 0.006018262 -0.006478671 0.004916502 3 6 -0.001865662 0.000817593 0.005496694 4 6 -0.000738950 0.000255941 0.000176642 5 1 -0.001360982 0.000139611 -0.000992429 6 1 0.000546300 -0.000161093 -0.000489205 7 1 0.000198678 -0.000180718 -0.000232652 8 1 0.000420760 -0.000062475 -0.000242204 9 6 -0.005090879 0.005266580 -0.000817724 10 1 0.001044894 0.000056342 -0.003623429 11 1 -0.000760219 0.000509461 -0.000349226 12 6 0.002029918 0.000519581 0.001812801 13 1 0.000293574 -0.000784192 0.000520630 14 1 -0.000130540 0.000326767 0.000060439 15 6 0.001288818 0.000964898 0.001464483 16 6 -0.004860494 0.007301994 0.000551742 17 6 0.004033908 -0.003638244 0.003219450 18 6 -0.003375650 0.001870454 -0.001105294 19 8 0.001492983 -0.002518418 0.000423310 20 1 -0.001539148 -0.002884932 -0.005335575 21 1 0.000717287 -0.000319989 0.000012601 22 8 0.000424500 0.000348454 0.000090170 23 8 0.000771572 0.000736453 -0.000239313 ------------------------------------------------------------------- Cartesian Forces: Max 0.007301994 RMS 0.002526023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007337563 RMS 0.001159306 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03218 -0.00105 0.00179 0.00913 0.01202 Eigenvalues --- 0.01243 0.01312 0.01576 0.01725 0.02217 Eigenvalues --- 0.02278 0.02598 0.02687 0.03078 0.03299 Eigenvalues --- 0.03511 0.03542 0.03805 0.03982 0.04051 Eigenvalues --- 0.04407 0.04723 0.05211 0.05726 0.06021 Eigenvalues --- 0.06553 0.06640 0.07314 0.08233 0.08804 Eigenvalues --- 0.10089 0.10451 0.11830 0.12389 0.13072 Eigenvalues --- 0.14100 0.16064 0.17296 0.18566 0.20587 Eigenvalues --- 0.21077 0.22555 0.23153 0.25756 0.26125 Eigenvalues --- 0.27569 0.28635 0.30133 0.30888 0.32010 Eigenvalues --- 0.32364 0.33275 0.33852 0.34100 0.34229 Eigenvalues --- 0.34808 0.34909 0.36350 0.36447 0.46134 Eigenvalues --- 0.52594 0.92944 0.943601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D4 D28 D71 1 0.56630 0.52366 -0.14418 0.14292 0.14096 D81 D90 D83 D79 D3 1 -0.13681 -0.13100 -0.12988 0.11919 -0.11675 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05746 -0.08595 -0.00088 -0.03218 2 R2 0.00261 0.00170 -0.00060 -0.00105 3 R3 0.01301 0.00468 -0.00097 0.00179 4 R4 -0.46902 0.56630 0.00052 0.00913 5 R5 0.05608 -0.07172 -0.00019 0.01202 6 R6 0.00233 0.00092 0.00122 0.01243 7 R7 0.03325 -0.03349 0.00084 0.01312 8 R8 -0.44080 0.52366 -0.00007 0.01576 9 R9 -0.04126 0.07185 0.00007 0.01725 10 R10 -0.00021 0.00118 -0.00050 0.02217 11 R11 -0.00026 0.00020 0.00087 0.02278 12 R12 -0.00116 -0.00074 0.00092 0.02598 13 R13 -0.00196 0.00068 0.00027 0.02687 14 R14 0.00467 0.00863 0.00064 0.03078 15 R15 0.02422 0.10859 -0.00114 0.03299 16 R16 -0.00209 -0.00076 0.00020 0.03511 17 R17 0.00074 0.00168 -0.00020 0.03542 18 R18 0.01831 -0.02412 0.00033 0.03805 19 R19 0.00478 0.01083 -0.00095 0.03982 20 R20 -0.00194 0.00097 0.00059 0.04051 21 R21 0.06288 -0.10785 -0.00091 0.04407 22 R22 0.01729 -0.01064 0.00048 0.04723 23 R23 0.01683 -0.02259 -0.00243 0.05211 24 R24 0.00706 -0.00186 0.00234 0.05726 25 R25 0.00185 0.00749 0.00057 0.06021 26 R26 -0.00193 -0.00114 -0.00262 0.06553 27 A1 -0.02304 -0.00094 -0.00166 0.06640 28 A2 -0.02036 0.04098 0.00066 0.07314 29 A3 0.01279 -0.01355 -0.00174 0.08233 30 A4 -0.01452 -0.00210 0.00091 0.08804 31 A5 0.05098 -0.00258 -0.00093 0.10089 32 A6 0.08818 -0.08224 -0.00047 0.10451 33 A7 -0.01973 0.00173 -0.00173 0.11830 34 A8 -0.03072 0.04575 -0.00020 0.12389 35 A9 0.02120 -0.01346 -0.00325 0.13072 36 A10 -0.01084 0.01250 0.00159 0.14100 37 A11 0.04021 -0.04270 0.00485 0.16064 38 A12 0.06379 -0.06643 0.00093 0.17296 39 A13 -0.02001 0.02165 0.00314 0.18566 40 A14 0.00782 -0.00075 0.00183 0.20587 41 A15 0.02279 -0.02709 -0.00613 0.21077 42 A16 -0.01764 0.00009 -0.00061 0.22555 43 A17 0.00952 0.00901 -0.00410 0.23153 44 A18 0.01997 -0.01458 0.00277 0.25756 45 A19 0.00049 0.01563 -0.00422 0.26125 46 A20 0.00529 -0.01781 0.00448 0.27569 47 A21 -0.00978 0.00516 0.00087 0.28635 48 A22 0.01173 -0.00078 0.00300 0.30133 49 A23 -0.01147 0.00293 0.00016 0.30888 50 A24 0.00636 -0.00716 -0.00191 0.32010 51 A25 -0.04636 0.07752 0.00351 0.32364 52 A26 -0.02630 0.01351 0.00142 0.33275 53 A27 0.01062 -0.01468 0.00170 0.33852 54 A28 0.00047 0.00661 0.00003 0.34100 55 A29 0.00397 -0.01532 -0.00019 0.34229 56 A30 0.00925 0.01173 0.00033 0.34808 57 A31 0.00408 -0.00421 0.00067 0.34909 58 A32 0.00780 -0.01434 0.00002 0.36350 59 A33 -0.00613 0.00618 0.00024 0.36447 60 A34 -0.00158 0.00883 0.00036 0.46134 61 A35 0.03672 -0.08028 0.00162 0.52594 62 A36 0.01005 -0.02334 -0.00097 0.92944 63 A37 0.10239 -0.01243 0.00080 0.94360 64 A38 -0.01315 0.01529 0.000001000.00000 65 A39 -0.00640 0.03703 0.000001000.00000 66 A40 -0.05751 0.00415 0.000001000.00000 67 A41 0.02338 -0.01869 0.000001000.00000 68 A42 0.04398 -0.10790 0.000001000.00000 69 A43 0.09858 0.00295 0.000001000.00000 70 A44 -0.00435 0.03383 0.000001000.00000 71 A45 -0.06651 -0.00262 0.000001000.00000 72 A46 -0.00607 0.02080 0.000001000.00000 73 A47 0.00431 -0.02496 0.000001000.00000 74 A48 -0.00700 0.00603 0.000001000.00000 75 A49 0.00283 0.01981 0.000001000.00000 76 A50 0.01387 -0.00386 0.000001000.00000 77 A51 -0.06150 0.00515 0.000001000.00000 78 D1 -0.04874 -0.00947 0.000001000.00000 79 D2 0.00889 -0.03689 0.000001000.00000 80 D3 0.11913 -0.11675 0.000001000.00000 81 D4 0.17677 -0.14418 0.000001000.00000 82 D5 0.01221 -0.02103 0.000001000.00000 83 D6 0.06985 -0.04846 0.000001000.00000 84 D7 -0.12904 0.10486 0.000001000.00000 85 D8 -0.13313 0.08433 0.000001000.00000 86 D9 -0.12217 0.07463 0.000001000.00000 87 D10 0.03856 -0.00115 0.000001000.00000 88 D11 0.03448 -0.02169 0.000001000.00000 89 D12 0.04543 -0.03139 0.000001000.00000 90 D13 -0.06458 0.04616 0.000001000.00000 91 D14 -0.06867 0.02563 0.000001000.00000 92 D15 -0.05771 0.01593 0.000001000.00000 93 D16 0.02944 -0.01119 0.000001000.00000 94 D17 0.01319 -0.00458 0.000001000.00000 95 D18 0.00318 -0.01772 0.000001000.00000 96 D19 0.02244 -0.01654 0.000001000.00000 97 D20 0.00620 -0.00993 0.000001000.00000 98 D21 -0.00381 -0.02307 0.000001000.00000 99 D22 0.03123 -0.03508 0.000001000.00000 100 D23 0.01499 -0.02847 0.000001000.00000 101 D24 0.00498 -0.04161 0.000001000.00000 102 D25 0.02164 -0.02077 0.000001000.00000 103 D26 -0.03103 0.01189 0.000001000.00000 104 D27 -0.11189 0.11026 0.000001000.00000 105 D28 -0.16455 0.14292 0.000001000.00000 106 D29 -0.03200 0.03657 0.000001000.00000 107 D30 -0.08466 0.06923 0.000001000.00000 108 D31 0.06690 -0.08892 0.000001000.00000 109 D32 0.08379 -0.09190 0.000001000.00000 110 D33 0.08941 -0.10931 0.000001000.00000 111 D34 -0.06674 0.03667 0.000001000.00000 112 D35 -0.04986 0.03369 0.000001000.00000 113 D36 -0.04423 0.01628 0.000001000.00000 114 D37 0.01086 -0.04478 0.000001000.00000 115 D38 0.02775 -0.04775 0.000001000.00000 116 D39 0.03337 -0.06517 0.000001000.00000 117 D40 0.01927 -0.03791 0.000001000.00000 118 D41 0.01575 -0.01506 0.000001000.00000 119 D42 0.03582 -0.00937 0.000001000.00000 120 D43 0.02360 -0.02481 0.000001000.00000 121 D44 0.02007 -0.00196 0.000001000.00000 122 D45 0.04014 0.00373 0.000001000.00000 123 D46 0.00941 -0.01110 0.000001000.00000 124 D47 0.00588 0.01175 0.000001000.00000 125 D48 0.02595 0.01744 0.000001000.00000 126 D49 0.01064 -0.00026 0.000001000.00000 127 D50 -0.04540 0.02376 0.000001000.00000 128 D51 0.06106 -0.02913 0.000001000.00000 129 D52 0.00502 -0.00512 0.000001000.00000 130 D53 0.04261 -0.05560 0.000001000.00000 131 D54 0.02985 -0.04177 0.000001000.00000 132 D55 0.02119 -0.03425 0.000001000.00000 133 D56 0.02487 0.00060 0.000001000.00000 134 D57 0.02578 0.02070 0.000001000.00000 135 D58 0.01292 0.02822 0.000001000.00000 136 D59 0.04123 -0.02688 0.000001000.00000 137 D60 0.04214 -0.00679 0.000001000.00000 138 D61 0.02928 0.00073 0.000001000.00000 139 D62 0.02963 -0.02319 0.000001000.00000 140 D63 0.03055 -0.00309 0.000001000.00000 141 D64 0.01768 0.00442 0.000001000.00000 142 D65 0.09212 -0.02604 0.000001000.00000 143 D66 -0.04712 0.04368 0.000001000.00000 144 D67 -0.02520 -0.00999 0.000001000.00000 145 D68 -0.18560 0.09542 0.000001000.00000 146 D69 -0.04127 0.08922 0.000001000.00000 147 D70 -0.01935 0.03556 0.000001000.00000 148 D71 -0.17975 0.14096 0.000001000.00000 149 D72 0.04112 0.02724 0.000001000.00000 150 D73 0.03591 -0.01377 0.000001000.00000 151 D74 -0.01722 0.01180 0.000001000.00000 152 D75 0.03880 -0.10246 0.000001000.00000 153 D76 -0.13715 0.02513 0.000001000.00000 154 D77 -0.05742 0.10586 0.000001000.00000 155 D78 -0.00140 -0.00840 0.000001000.00000 156 D79 -0.17735 0.11919 0.000001000.00000 157 D80 0.10110 -0.02255 0.000001000.00000 158 D81 0.15712 -0.13681 0.000001000.00000 159 D82 -0.01883 -0.00922 0.000001000.00000 160 D83 0.08149 -0.12988 0.000001000.00000 161 D84 -0.09660 0.00435 0.000001000.00000 162 D85 0.06738 -0.02700 0.000001000.00000 163 D86 0.06026 -0.07293 0.000001000.00000 164 D87 0.02738 0.02468 0.000001000.00000 165 D88 0.02026 -0.02124 0.000001000.00000 166 D89 0.20822 -0.08507 0.000001000.00000 167 D90 0.20109 -0.13100 0.000001000.00000 168 D91 -0.04230 -0.03434 0.000001000.00000 169 D92 -0.03614 0.00623 0.000001000.00000 RFO step: Lambda0=2.430352300D-05 Lambda=-2.18184474D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05971534 RMS(Int)= 0.00308380 Iteration 2 RMS(Cart)= 0.00339408 RMS(Int)= 0.00103994 Iteration 3 RMS(Cart)= 0.00001180 RMS(Int)= 0.00103989 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62630 0.00229 0.00000 -0.00300 -0.00282 2.62348 R2 2.05464 0.00002 0.00000 0.00053 0.00053 2.05517 R3 2.87783 -0.00366 0.00000 -0.03310 -0.03309 2.84474 R4 4.37155 -0.00030 0.00000 0.04594 0.04465 4.41620 R5 2.63032 0.00306 0.00000 0.01987 0.02023 2.65055 R6 2.05584 0.00022 0.00000 -0.00070 -0.00070 2.05513 R7 2.83522 0.00734 0.00000 0.06437 0.06344 2.89866 R8 4.15236 0.00069 0.00000 -0.00729 -0.00573 4.14663 R9 2.64338 0.00114 0.00000 0.00802 0.00859 2.65196 R10 2.05331 -0.00003 0.00000 -0.00013 -0.00013 2.05318 R11 2.05350 -0.00006 0.00000 0.00056 0.00056 2.05406 R12 2.06077 0.00328 0.00000 0.01927 0.01985 2.08062 R13 2.07449 0.00040 0.00000 -0.00057 -0.00057 2.07392 R14 2.95171 -0.00239 0.00000 -0.00611 -0.00536 2.94635 R15 4.64259 -0.00045 0.00000 -0.18944 -0.18889 4.45370 R16 2.07613 -0.00042 0.00000 -0.00075 -0.00075 2.07538 R17 2.06838 0.00002 0.00000 0.00042 0.00042 2.06879 R18 2.79461 0.00225 0.00000 0.02015 0.02018 2.81480 R19 2.63963 -0.00093 0.00000 -0.00861 -0.00908 2.63055 R20 2.27118 -0.00013 0.00000 0.00069 0.00069 2.27187 R21 2.65022 -0.00339 0.00000 -0.01774 -0.01851 2.63170 R22 2.03007 0.00578 0.00000 0.02853 0.02675 2.05682 R23 2.79337 -0.00093 0.00000 -0.02238 -0.02215 2.77121 R24 2.04339 -0.00038 0.00000 -0.00164 -0.00164 2.04174 R25 2.64689 0.00191 0.00000 0.01312 0.01289 2.65978 R26 2.27110 0.00091 0.00000 -0.00019 -0.00019 2.27091 A1 2.07231 0.00031 0.00000 -0.00464 -0.00458 2.06773 A2 2.09530 0.00044 0.00000 -0.00279 -0.00385 2.09145 A3 1.71938 0.00012 0.00000 0.01143 0.01236 1.73174 A4 2.04974 -0.00105 0.00000 -0.00173 -0.00083 2.04891 A5 1.72473 0.00000 0.00000 -0.01134 -0.01145 1.71328 A6 1.60720 0.00064 0.00000 0.02381 0.02240 1.62960 A7 2.05763 0.00042 0.00000 0.02494 0.02494 2.08257 A8 2.08822 -0.00090 0.00000 0.00119 0.00088 2.08909 A9 1.72114 0.00106 0.00000 0.01867 0.01895 1.74009 A10 2.02732 0.00063 0.00000 -0.01010 -0.01036 2.01696 A11 1.72429 0.00067 0.00000 0.00198 0.00213 1.72642 A12 1.70723 -0.00203 0.00000 -0.05389 -0.05535 1.65188 A13 2.07001 -0.00243 0.00000 -0.01886 -0.01966 2.05035 A14 2.09659 0.00088 0.00000 -0.00462 -0.00483 2.09176 A15 2.09141 0.00135 0.00000 0.01091 0.01043 2.10184 A16 2.06337 0.00144 0.00000 0.01604 0.01544 2.07881 A17 2.09900 -0.00074 0.00000 -0.00560 -0.00548 2.09353 A18 2.09533 -0.00072 0.00000 -0.01126 -0.01074 2.08459 A19 1.93158 0.00075 0.00000 -0.00626 -0.00785 1.92374 A20 1.85445 0.00030 0.00000 0.00980 0.01206 1.86652 A21 1.96897 -0.00017 0.00000 0.00603 0.00265 1.97162 A22 1.84018 0.00007 0.00000 0.01122 0.01024 1.85041 A23 1.95317 -0.00106 0.00000 -0.02279 -0.01893 1.93425 A24 1.90810 0.00020 0.00000 0.00440 0.00398 1.91208 A25 1.70398 0.00004 0.00000 0.08830 0.08700 1.79097 A26 1.96017 0.00108 0.00000 -0.00170 -0.00461 1.95556 A27 1.87561 -0.00003 0.00000 -0.00426 -0.00329 1.87233 A28 1.92698 -0.00065 0.00000 0.00783 0.00855 1.93553 A29 1.91569 -0.00063 0.00000 -0.00993 -0.00951 1.90617 A30 1.93820 -0.00015 0.00000 0.00744 0.00867 1.94687 A31 1.84240 0.00032 0.00000 0.00012 -0.00029 1.84211 A32 1.87544 0.00011 0.00000 0.00599 0.00599 1.88143 A33 2.27499 0.00050 0.00000 -0.00347 -0.00347 2.27152 A34 2.13263 -0.00060 0.00000 -0.00247 -0.00247 2.13016 A35 1.74545 -0.00108 0.00000 0.01032 0.01044 1.75589 A36 1.86780 0.00158 0.00000 0.03166 0.03208 1.89989 A37 1.55827 0.00039 0.00000 0.02972 0.03011 1.58838 A38 1.87727 -0.00044 0.00000 -0.02186 -0.02177 1.85550 A39 2.07409 0.00100 0.00000 0.00434 0.00392 2.07801 A40 2.21829 -0.00103 0.00000 -0.01865 -0.02150 2.19678 A41 1.86272 -0.00026 0.00000 -0.02965 -0.03027 1.83245 A42 1.67598 0.00009 0.00000 -0.03672 -0.03586 1.64012 A43 1.58219 -0.00009 0.00000 -0.01278 -0.01277 1.56942 A44 1.86842 0.00146 0.00000 0.02975 0.02950 1.89792 A45 2.21928 -0.00078 0.00000 -0.00308 -0.00489 2.21440 A46 2.10347 -0.00058 0.00000 0.00846 0.00721 2.11068 A47 1.87842 -0.00038 0.00000 -0.01089 -0.01072 1.86770 A48 2.28430 0.00031 0.00000 0.00923 0.00902 2.29332 A49 2.12025 0.00008 0.00000 0.00213 0.00191 2.12216 A50 1.90824 -0.00071 0.00000 -0.00107 -0.00155 1.90669 A51 1.74944 -0.00035 0.00000 -0.05929 -0.06324 1.68620 D1 -2.92789 -0.00031 0.00000 -0.01249 -0.01305 -2.94094 D2 -0.02672 -0.00049 0.00000 -0.01778 -0.01808 -0.04481 D3 0.60504 0.00078 0.00000 0.01395 0.01249 0.61753 D4 -2.77697 0.00059 0.00000 0.00867 0.00746 -2.76952 D5 -1.09523 -0.00015 0.00000 -0.02033 -0.02047 -1.11570 D6 1.80594 -0.00033 0.00000 -0.02561 -0.02550 1.78043 D7 -0.55758 -0.00058 0.00000 -0.10910 -0.10847 -0.66604 D8 1.55097 -0.00072 0.00000 -0.12531 -0.12515 1.42582 D9 -2.73113 -0.00070 0.00000 -0.12348 -0.12291 -2.85404 D10 2.97042 0.00019 0.00000 -0.08235 -0.08238 2.88804 D11 -1.20421 0.00005 0.00000 -0.09856 -0.09907 -1.30328 D12 0.79687 0.00008 0.00000 -0.09673 -0.09682 0.70004 D13 1.20663 0.00000 0.00000 -0.08200 -0.08129 1.12534 D14 -2.96800 -0.00014 0.00000 -0.09821 -0.09798 -3.06598 D15 -0.96692 -0.00011 0.00000 -0.09638 -0.09573 -1.06265 D16 0.89400 0.00102 0.00000 -0.03150 -0.03087 0.86313 D17 -1.02332 -0.00051 0.00000 -0.04357 -0.04409 -1.06741 D18 -3.13150 0.00008 0.00000 -0.04765 -0.04792 3.10376 D19 3.00599 0.00138 0.00000 -0.03630 -0.03546 2.97053 D20 1.08866 -0.00015 0.00000 -0.04838 -0.04868 1.03998 D21 -1.01952 0.00044 0.00000 -0.05245 -0.05251 -1.07203 D22 -1.21448 0.00043 0.00000 -0.03482 -0.03348 -1.24796 D23 -3.13181 -0.00110 0.00000 -0.04689 -0.04670 3.10468 D24 1.04320 -0.00051 0.00000 -0.05097 -0.05053 0.99267 D25 3.01122 -0.00034 0.00000 -0.02544 -0.02440 2.98682 D26 0.10915 0.00040 0.00000 0.03187 0.03193 0.14107 D27 -0.63539 0.00016 0.00000 0.00593 0.00732 -0.62806 D28 2.74573 0.00090 0.00000 0.06324 0.06365 2.80938 D29 1.18241 -0.00187 0.00000 -0.04611 -0.04640 1.13601 D30 -1.71966 -0.00113 0.00000 0.01119 0.00992 -1.70974 D31 2.81955 -0.00038 0.00000 -0.13222 -0.13081 2.68875 D32 -1.47446 0.00023 0.00000 -0.11678 -0.11608 -1.59054 D33 0.61601 0.00057 0.00000 -0.10150 -0.10161 0.51440 D34 -0.81859 0.00007 0.00000 -0.09164 -0.09046 -0.90905 D35 1.17058 0.00067 0.00000 -0.07619 -0.07573 1.09485 D36 -3.02213 0.00102 0.00000 -0.06091 -0.06126 -3.08339 D37 0.99392 -0.00010 0.00000 -0.12110 -0.11931 0.87461 D38 2.98309 0.00051 0.00000 -0.10566 -0.10458 2.87851 D39 -1.20963 0.00085 0.00000 -0.09038 -0.09011 -1.29974 D40 0.86924 0.00040 0.00000 -0.03222 -0.03135 0.83788 D41 -1.08530 0.00081 0.00000 -0.02243 -0.02221 -1.10751 D42 2.94936 0.00140 0.00000 -0.02113 -0.01990 2.92946 D43 -1.22774 -0.00050 0.00000 -0.06382 -0.06344 -1.29119 D44 3.10090 -0.00008 0.00000 -0.05403 -0.05430 3.04660 D45 0.85238 0.00050 0.00000 -0.05273 -0.05199 0.80039 D46 2.99366 -0.00081 0.00000 -0.04038 -0.04031 2.95335 D47 1.03911 -0.00040 0.00000 -0.03059 -0.03116 1.00795 D48 -1.20940 0.00019 0.00000 -0.02929 -0.02886 -1.23826 D49 0.00496 0.00046 0.00000 0.05056 0.04986 0.05481 D50 -2.89673 0.00065 0.00000 0.05504 0.05414 -2.84259 D51 2.90776 -0.00035 0.00000 -0.00873 -0.00898 2.89877 D52 0.00607 -0.00016 0.00000 -0.00426 -0.00470 0.00137 D53 -0.56742 0.00047 0.00000 0.08599 0.09078 -0.47664 D54 -2.56560 -0.00028 0.00000 0.07143 0.07489 -2.49071 D55 1.64490 0.00001 0.00000 0.07150 0.07411 1.71901 D56 -0.03553 0.00021 0.00000 0.14288 0.14240 0.10687 D57 -2.12084 -0.00003 0.00000 0.15604 0.15574 -1.96510 D58 2.13181 0.00005 0.00000 0.15752 0.15681 2.28862 D59 -2.22746 0.00019 0.00000 0.16485 0.16573 -2.06173 D60 1.97042 -0.00004 0.00000 0.17801 0.17907 2.14948 D61 -0.06012 0.00003 0.00000 0.17950 0.18013 0.12002 D62 2.02373 0.00061 0.00000 0.16180 0.16191 2.18563 D63 -0.06158 0.00038 0.00000 0.17495 0.17524 0.11367 D64 -2.09211 0.00046 0.00000 0.17644 0.17631 -1.91580 D65 -0.39692 -0.00063 0.00000 -0.11756 -0.11730 -0.51421 D66 -1.85871 -0.00077 0.00000 -0.01220 -0.01252 -1.87123 D67 0.08845 0.00038 0.00000 0.01982 0.01977 0.10823 D68 2.77095 -0.00084 0.00000 -0.05358 -0.05463 2.71632 D69 1.26591 -0.00033 0.00000 -0.00894 -0.00890 1.25701 D70 -3.07011 0.00082 0.00000 0.02308 0.02340 -3.04671 D71 -0.38761 -0.00040 0.00000 -0.05032 -0.05101 -0.43862 D72 -0.16504 0.00006 0.00000 -0.00211 -0.00216 -0.16719 D73 2.99184 -0.00035 0.00000 -0.00503 -0.00540 2.98644 D74 0.10088 -0.00171 0.00000 0.02919 0.02885 0.12973 D75 1.88003 -0.00117 0.00000 -0.01169 -0.01213 1.86789 D76 -1.71502 -0.00098 0.00000 0.07338 0.07350 -1.64152 D77 -1.76149 -0.00098 0.00000 0.01325 0.01303 -1.74846 D78 0.01766 -0.00044 0.00000 -0.02763 -0.02795 -0.01030 D79 2.70579 -0.00025 0.00000 0.05744 0.05769 2.76348 D80 1.88840 -0.00035 0.00000 0.08678 0.08534 1.97374 D81 -2.61563 0.00019 0.00000 0.04590 0.04436 -2.57128 D82 0.07250 0.00038 0.00000 0.13098 0.13000 0.20250 D83 2.44100 0.00110 0.00000 0.10186 0.10185 2.54286 D84 -1.25884 -0.00004 0.00000 0.01362 0.01374 -1.24509 D85 1.79483 0.00055 0.00000 -0.01081 -0.01168 1.78315 D86 -1.32403 -0.00018 0.00000 -0.03513 -0.03569 -1.35972 D87 -0.11766 0.00047 0.00000 0.02764 0.02807 -0.08959 D88 3.04666 -0.00026 0.00000 0.00332 0.00406 3.05072 D89 -2.84195 0.00041 0.00000 -0.04651 -0.04727 -2.88922 D90 0.32237 -0.00031 0.00000 -0.07083 -0.07128 0.25109 D91 0.17638 -0.00035 0.00000 -0.01662 -0.01652 0.15986 D92 -2.98536 0.00030 0.00000 0.00507 0.00476 -2.98060 Item Value Threshold Converged? Maximum Force 0.007338 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.310668 0.001800 NO RMS Displacement 0.059604 0.001200 NO Predicted change in Energy=-1.775413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377854 1.369934 0.169949 2 6 0 -1.352743 -1.353289 0.308086 3 6 0 -1.138499 -0.628421 1.489603 4 6 0 -1.120522 0.771697 1.396011 5 1 0 -1.177657 2.433193 0.059656 6 1 0 -1.229060 -2.433731 0.316267 7 1 0 -0.726376 -1.126864 2.362635 8 1 0 -0.688987 1.355688 2.204851 9 6 0 -2.310945 -0.804813 -0.756753 10 1 0 -2.037643 -1.192233 -1.750458 11 1 0 -3.304460 -1.214718 -0.534592 12 6 0 -2.379829 0.752760 -0.768817 13 1 0 -3.376936 1.073048 -0.438159 14 1 0 -2.264059 1.152510 -1.781385 15 6 0 1.499963 -1.043816 0.253410 16 6 0 0.466044 -0.811075 -0.793266 17 6 0 0.454589 0.560623 -1.033589 18 6 0 1.441769 1.200643 -0.158167 19 8 0 1.952457 0.198727 0.688241 20 1 0 0.275000 -1.589180 -1.529962 21 1 0 0.091388 1.060560 -1.919877 22 8 0 1.920365 -2.072299 0.712568 23 8 0 1.821166 2.338661 -0.086807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726840 0.000000 3 C 2.406698 1.402611 0.000000 4 C 1.388285 2.398557 1.403358 0.000000 5 H 1.087549 3.798660 3.379313 2.132997 0.000000 6 H 3.809385 1.087529 2.155009 3.384139 4.873955 7 H 3.386192 2.159810 1.086497 2.166621 4.263962 8 H 2.148387 3.372958 2.156462 1.086963 2.449832 9 C 2.541448 1.533903 2.540051 2.921795 3.526407 10 H 3.269248 2.175461 3.409449 3.820786 4.142439 11 H 3.299789 2.130376 3.022002 3.527415 4.264232 12 C 1.505370 2.578772 2.923871 2.504535 2.226082 13 H 2.110513 3.246744 3.409085 2.923422 2.633371 14 H 2.154144 3.387538 3.890754 3.398315 2.491957 15 C 3.756991 2.869964 2.943162 3.386527 4.392809 16 C 3.014057 2.194302 2.796321 3.132937 3.735572 17 C 2.336950 2.954590 3.212203 2.903185 2.714024 18 C 2.843694 3.814350 3.566287 3.027342 2.903105 19 O 3.568098 3.671188 3.298539 3.205064 3.896866 20 H 3.791830 2.466498 3.469699 4.010305 4.562519 21 H 2.573277 3.588315 3.998728 3.542214 2.722709 22 O 4.798088 3.375473 3.470622 4.219290 5.506677 23 O 3.352324 4.884683 4.477527 3.647965 3.003884 6 7 8 9 10 6 H 0.000000 7 H 2.479560 0.000000 8 H 4.268270 2.487842 0.000000 9 C 2.230520 3.513568 4.008692 0.000000 10 H 2.542927 4.317549 4.894409 1.101017 0.000000 11 H 2.552888 3.879196 4.577360 1.097473 1.756036 12 C 3.557443 4.009100 3.473495 1.559142 2.205381 13 H 4.180912 4.439541 3.780272 2.182704 2.940635 14 H 4.281646 4.973220 4.290945 2.209793 2.355853 15 C 3.063230 3.067949 3.789095 3.949756 4.068435 16 C 2.595661 3.388407 3.875263 2.777237 2.707387 17 C 3.690927 3.971980 3.525250 3.096649 3.130116 18 C 4.535096 4.058643 3.185595 4.296862 4.513043 19 O 4.146113 3.425920 3.258204 4.612125 4.878823 20 H 2.526663 4.045838 4.852870 2.810729 2.356799 21 H 4.353618 4.877855 4.208261 3.256329 3.104279 22 O 3.194771 3.259111 4.559246 4.655041 4.744137 23 O 5.678210 4.949706 3.538191 5.234940 5.488656 11 12 13 14 15 11 H 0.000000 12 C 2.186497 0.000000 13 H 2.290944 1.098245 0.000000 14 H 2.870661 1.094759 1.746157 0.000000 15 C 4.871614 4.396068 5.361298 4.809584 0.000000 16 C 3.800860 3.247332 4.294708 3.505069 1.489525 17 C 4.187037 2.853234 3.911228 2.881073 2.307248 18 C 5.338759 3.895909 4.828519 4.046025 2.282625 19 O 5.579276 4.604201 5.516851 4.978731 1.392028 20 H 3.734101 3.621068 4.649314 3.745250 2.231227 21 H 4.315980 2.743463 3.771593 2.361306 3.337013 22 O 5.439636 5.354169 6.267278 5.841969 1.202224 23 O 6.252923 4.541869 5.361481 4.579040 3.414684 16 17 18 19 20 16 C 0.000000 17 C 1.392638 0.000000 18 C 2.324306 1.466463 0.000000 19 O 2.328945 2.310687 1.407495 0.000000 20 H 1.088424 2.213660 3.320585 3.306191 0.000000 21 H 2.216447 1.080444 2.224135 3.317923 2.684561 22 O 2.444028 3.482792 3.420436 2.271384 2.823043 23 O 3.500896 2.434203 1.201714 2.279748 4.461082 21 22 23 21 H 0.000000 22 O 4.482157 0.000000 23 O 2.825919 4.483906 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 -1.276828 -1.317267 -0.459772 2 6 0 -1.322213 1.390132 -0.137929 3 6 0 -0.953517 0.878406 -1.390733 4 6 0 -0.902049 -0.517025 -1.530514 5 1 0 -1.056894 -2.381350 -0.505823 6 1 0 -1.232530 2.457778 0.048642 7 1 0 -0.461620 1.522407 -2.114457 8 1 0 -0.363968 -0.950384 -2.369654 9 6 0 -2.376464 0.657746 0.701727 10 1 0 -2.229166 0.874614 1.771078 11 1 0 -3.351068 1.087298 0.437000 12 6 0 -2.397114 -0.880102 0.445758 13 1 0 -3.340039 -1.151822 -0.047397 14 1 0 -2.383567 -1.444082 1.383969 15 6 0 1.514518 1.110396 0.195832 16 6 0 0.377159 0.691323 1.061555 17 6 0 0.381976 -0.701297 1.066755 18 6 0 1.481155 -1.171880 0.217714 19 8 0 2.052063 -0.035027 -0.384508 20 1 0 0.079920 1.331103 1.890408 21 1 0 -0.062781 -1.348424 1.808900 22 8 0 1.951311 2.206777 -0.033303 23 8 0 1.901873 -2.276715 0.002183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201329 0.8535581 0.6517560 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1891407687 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012840 -0.001705 0.000089 Ang= -1.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682212132 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001712992 0.004243419 0.001679467 2 6 -0.002707436 0.005624169 -0.003280851 3 6 -0.000537260 -0.001810864 -0.008758484 4 6 0.001600547 -0.000742037 0.002760525 5 1 -0.000742121 0.000040886 -0.000463421 6 1 0.000482212 0.000155306 0.000931794 7 1 -0.001138785 0.000453130 0.000571108 8 1 -0.000145028 0.000116258 -0.000058491 9 6 0.003475481 -0.003274893 0.001783655 10 1 -0.000949527 0.000298245 0.003751635 11 1 -0.000000556 0.000351684 -0.000432804 12 6 -0.001354154 -0.003723366 -0.000690052 13 1 -0.000041165 0.000243178 0.000477264 14 1 0.000321324 -0.000747172 -0.000244836 15 6 -0.000204387 -0.002666997 -0.000917124 16 6 0.004331320 -0.004520346 -0.000749559 17 6 -0.007319812 0.001944791 -0.000880486 18 6 0.002138533 -0.000531244 0.001818631 19 8 0.000755662 0.000642499 0.000162504 20 1 -0.000815092 0.002737430 0.003157432 21 1 0.001281035 0.000501258 -0.000882476 22 8 -0.000163750 0.000430951 0.000009311 23 8 0.000019968 0.000233715 0.000255258 ------------------------------------------------------------------- Cartesian Forces: Max 0.008758484 RMS 0.002293643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006290541 RMS 0.001048054 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03173 -0.00104 0.00192 0.00924 0.01202 Eigenvalues --- 0.01264 0.01346 0.01605 0.01722 0.02229 Eigenvalues --- 0.02252 0.02567 0.02689 0.03089 0.03382 Eigenvalues --- 0.03518 0.03524 0.03808 0.03973 0.04050 Eigenvalues --- 0.04404 0.04740 0.05248 0.05810 0.05905 Eigenvalues --- 0.06520 0.06661 0.07370 0.08146 0.08749 Eigenvalues --- 0.10009 0.10310 0.11810 0.12359 0.13186 Eigenvalues --- 0.14077 0.16335 0.17259 0.18551 0.20596 Eigenvalues --- 0.21325 0.22574 0.23178 0.25928 0.26251 Eigenvalues --- 0.27882 0.28631 0.30199 0.30803 0.32024 Eigenvalues --- 0.32223 0.33269 0.33848 0.34099 0.34232 Eigenvalues --- 0.34808 0.34906 0.36350 0.36448 0.46432 Eigenvalues --- 0.52574 0.92955 0.943661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D83 D81 D71 1 0.55278 0.54006 -0.15250 -0.14799 0.14635 D4 D28 D90 D33 D3 1 -0.13978 0.13744 -0.11782 -0.11422 -0.11286 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05753 -0.08634 -0.00056 -0.03173 2 R2 0.00244 0.00170 0.00057 -0.00104 3 R3 0.01976 0.00976 -0.00037 0.00192 4 R4 -0.47297 0.54006 -0.00003 0.00924 5 R5 0.05000 -0.07471 -0.00019 0.01202 6 R6 0.00245 0.00099 0.00040 0.01264 7 R7 0.01463 -0.03698 -0.00087 0.01346 8 R8 -0.43999 0.55278 0.00100 0.01605 9 R9 -0.04242 0.07160 0.00066 0.01722 10 R10 -0.00018 0.00123 0.00068 0.02229 11 R11 -0.00039 0.00009 -0.00009 0.02252 12 R12 -0.00875 -0.00021 0.00014 0.02567 13 R13 -0.00180 0.00092 0.00023 0.02689 14 R14 0.00528 0.00983 -0.00017 0.03089 15 R15 0.07113 0.10290 0.00127 0.03382 16 R16 -0.00187 -0.00090 0.00021 0.03518 17 R17 0.00061 0.00181 -0.00096 0.03524 18 R18 0.01425 -0.02825 -0.00124 0.03808 19 R19 0.00790 0.01087 0.00058 0.03973 20 R20 -0.00205 0.00061 -0.00040 0.04050 21 R21 0.06437 -0.10663 0.00068 0.04404 22 R22 0.01555 -0.01152 -0.00054 0.04740 23 R23 0.02013 -0.01693 0.00079 0.05248 24 R24 0.00731 -0.00160 -0.00139 0.05810 25 R25 -0.00114 0.00619 0.00169 0.05905 26 R26 -0.00184 -0.00134 0.00102 0.06520 27 A1 -0.02265 0.00208 0.00133 0.06661 28 A2 -0.02174 0.03919 0.00300 0.07370 29 A3 0.01025 -0.01556 -0.00002 0.08146 30 A4 -0.01457 -0.00384 -0.00038 0.08749 31 A5 0.05210 -0.00133 0.00000 0.10009 32 A6 0.08277 -0.07454 0.00077 0.10310 33 A7 -0.02571 -0.00110 0.00148 0.11810 34 A8 -0.02749 0.04507 0.00015 0.12359 35 A9 0.01682 -0.01962 0.00291 0.13186 36 A10 -0.00539 0.01394 0.00003 0.14077 37 A11 0.03860 -0.04291 -0.00451 0.16335 38 A12 0.07450 -0.06430 -0.00118 0.17259 39 A13 -0.01634 0.02657 -0.00287 0.18551 40 A14 0.01072 -0.00111 0.00002 0.20596 41 A15 0.02199 -0.03088 0.00539 0.21325 42 A16 -0.02132 -0.00309 0.00159 0.22574 43 A17 0.01085 0.01063 0.00111 0.23178 44 A18 0.02233 -0.01299 -0.00420 0.25928 45 A19 0.00052 0.02005 -0.00531 0.26251 46 A20 0.00139 -0.01437 -0.00225 0.27882 47 A21 -0.00874 0.00037 0.00131 0.28631 48 A22 0.01164 -0.00563 -0.00219 0.30199 49 A23 -0.00892 0.00453 0.00197 0.30803 50 A24 0.00594 -0.00630 -0.00058 0.32024 51 A25 -0.06703 0.08435 -0.00390 0.32223 52 A26 -0.02758 0.01869 -0.00126 0.33269 53 A27 0.01216 -0.01934 -0.00135 0.33848 54 A28 -0.00076 0.00655 -0.00025 0.34099 55 A29 0.00614 -0.01464 0.00057 0.34232 56 A30 0.00881 0.00848 -0.00036 0.34808 57 A31 0.00357 -0.00282 -0.00064 0.34906 58 A32 0.00752 -0.01738 -0.00005 0.36350 59 A33 -0.00582 0.00872 -0.00061 0.36448 60 A34 -0.00163 0.00917 0.00152 0.46432 61 A35 0.03162 -0.08633 -0.00103 0.52574 62 A36 0.00422 -0.03325 -0.00029 0.92955 63 A37 0.09643 -0.01515 0.00031 0.94366 64 A38 -0.01090 0.02352 0.000001000.00000 65 A39 -0.01256 0.04545 0.000001000.00000 66 A40 -0.05559 0.00696 0.000001000.00000 67 A41 0.02922 -0.00887 0.000001000.00000 68 A42 0.04747 -0.10139 0.000001000.00000 69 A43 0.10056 0.00721 0.000001000.00000 70 A44 -0.00697 0.02473 0.000001000.00000 71 A45 -0.05990 -0.00135 0.000001000.00000 72 A46 0.00031 0.01153 0.000001000.00000 73 A47 0.00398 -0.02104 0.000001000.00000 74 A48 -0.00749 0.00278 0.000001000.00000 75 A49 0.00351 0.01821 0.000001000.00000 76 A50 0.01402 -0.00364 0.000001000.00000 77 A51 -0.04002 0.00984 0.000001000.00000 78 D1 -0.04488 -0.01517 0.000001000.00000 79 D2 0.01273 -0.04208 0.000001000.00000 80 D3 0.11410 -0.11286 0.000001000.00000 81 D4 0.17171 -0.13978 0.000001000.00000 82 D5 0.01571 -0.02548 0.000001000.00000 83 D6 0.07332 -0.05239 0.000001000.00000 84 D7 -0.10242 0.09881 0.000001000.00000 85 D8 -0.10332 0.07937 0.000001000.00000 86 D9 -0.09261 0.06850 0.000001000.00000 87 D10 0.05675 0.00092 0.000001000.00000 88 D11 0.05585 -0.01853 0.000001000.00000 89 D12 0.06656 -0.02940 0.000001000.00000 90 D13 -0.04482 0.04325 0.000001000.00000 91 D14 -0.04572 0.02381 0.000001000.00000 92 D15 -0.03501 0.01293 0.000001000.00000 93 D16 0.03731 -0.00446 0.000001000.00000 94 D17 0.02469 0.00278 0.000001000.00000 95 D18 0.01441 -0.00530 0.000001000.00000 96 D19 0.03058 -0.00675 0.000001000.00000 97 D20 0.01797 0.00049 0.000001000.00000 98 D21 0.00769 -0.00759 0.000001000.00000 99 D22 0.03933 -0.02537 0.000001000.00000 100 D23 0.02671 -0.01812 0.000001000.00000 101 D24 0.01644 -0.02620 0.000001000.00000 102 D25 0.02670 -0.02727 0.000001000.00000 103 D26 -0.03710 -0.00214 0.000001000.00000 104 D27 -0.11225 0.11230 0.000001000.00000 105 D28 -0.17605 0.13744 0.000001000.00000 106 D29 -0.02140 0.03686 0.000001000.00000 107 D30 -0.08520 0.06200 0.000001000.00000 108 D31 0.09314 -0.09259 0.000001000.00000 109 D32 0.10790 -0.09694 0.000001000.00000 110 D33 0.11093 -0.11422 0.000001000.00000 111 D34 -0.04582 0.03758 0.000001000.00000 112 D35 -0.03106 0.03323 0.000001000.00000 113 D36 -0.02803 0.01595 0.000001000.00000 114 D37 0.03433 -0.04065 0.000001000.00000 115 D38 0.04909 -0.04500 0.000001000.00000 116 D39 0.05212 -0.06228 0.000001000.00000 117 D40 0.02569 -0.03358 0.000001000.00000 118 D41 0.02243 -0.01047 0.000001000.00000 119 D42 0.03863 -0.00142 0.000001000.00000 120 D43 0.03636 -0.01385 0.000001000.00000 121 D44 0.03310 0.00927 0.000001000.00000 122 D45 0.04930 0.01831 0.000001000.00000 123 D46 0.01916 -0.00690 0.000001000.00000 124 D47 0.01590 0.01622 0.000001000.00000 125 D48 0.03211 0.02526 0.000001000.00000 126 D49 -0.00055 -0.00404 0.000001000.00000 127 D50 -0.05626 0.01937 0.000001000.00000 128 D51 0.06159 -0.02397 0.000001000.00000 129 D52 0.00587 -0.00055 0.000001000.00000 130 D53 0.01882 -0.05792 0.000001000.00000 131 D54 0.01059 -0.04786 0.000001000.00000 132 D55 0.00138 -0.03942 0.000001000.00000 133 D56 -0.00848 0.00609 0.000001000.00000 134 D57 -0.01053 0.02813 0.000001000.00000 135 D58 -0.02381 0.03560 0.000001000.00000 136 D59 0.00426 -0.02412 0.000001000.00000 137 D60 0.00221 -0.00208 0.000001000.00000 138 D61 -0.01107 0.00538 0.000001000.00000 139 D62 -0.00829 -0.01611 0.000001000.00000 140 D63 -0.01034 0.00593 0.000001000.00000 141 D64 -0.02362 0.01340 0.000001000.00000 142 D65 0.11998 -0.01887 0.000001000.00000 143 D66 -0.04355 0.04484 0.000001000.00000 144 D67 -0.02990 -0.01826 0.000001000.00000 145 D68 -0.17185 0.10125 0.000001000.00000 146 D69 -0.03756 0.08995 0.000001000.00000 147 D70 -0.02390 0.02685 0.000001000.00000 148 D71 -0.16586 0.14635 0.000001000.00000 149 D72 0.04054 0.03362 0.000001000.00000 150 D73 0.03518 -0.00707 0.000001000.00000 151 D74 -0.02284 0.00424 0.000001000.00000 152 D75 0.03875 -0.10322 0.000001000.00000 153 D76 -0.15410 0.00256 0.000001000.00000 154 D77 -0.05557 0.10547 0.000001000.00000 155 D78 0.00601 -0.00199 0.000001000.00000 156 D79 -0.18684 0.10379 0.000001000.00000 157 D80 0.08032 -0.04054 0.000001000.00000 158 D81 0.14191 -0.14799 0.000001000.00000 159 D82 -0.05094 -0.04221 0.000001000.00000 160 D83 0.06416 -0.15250 0.000001000.00000 161 D84 -0.08926 0.00155 0.000001000.00000 162 D85 0.06730 -0.02244 0.000001000.00000 163 D86 0.06682 -0.06624 0.000001000.00000 164 D87 0.01935 0.02087 0.000001000.00000 165 D88 0.01887 -0.02293 0.000001000.00000 166 D89 0.21354 -0.07402 0.000001000.00000 167 D90 0.21307 -0.11782 0.000001000.00000 168 D91 -0.03724 -0.03468 0.000001000.00000 169 D92 -0.03681 0.00391 0.000001000.00000 RFO step: Lambda0=9.724670225D-06 Lambda=-1.75291696D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07110998 RMS(Int)= 0.00315382 Iteration 2 RMS(Cart)= 0.00410644 RMS(Int)= 0.00111406 Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00111404 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62348 -0.00030 0.00000 0.01046 0.01051 2.63399 R2 2.05517 -0.00005 0.00000 0.00012 0.00012 2.05529 R3 2.84474 0.00249 0.00000 0.01140 0.01192 2.85666 R4 4.41620 -0.00041 0.00000 -0.16048 -0.16055 4.25565 R5 2.65055 -0.00509 0.00000 -0.01354 -0.01342 2.63713 R6 2.05513 -0.00009 0.00000 -0.00033 -0.00033 2.05480 R7 2.89866 -0.00629 0.00000 -0.02000 -0.02091 2.87775 R8 4.14663 -0.00089 0.00000 0.13320 0.13105 4.27768 R9 2.65196 -0.00052 0.00000 -0.00544 -0.00527 2.64669 R10 2.05318 -0.00018 0.00000 0.00019 0.00019 2.05337 R11 2.05406 -0.00004 0.00000 -0.00046 -0.00046 2.05360 R12 2.08062 -0.00362 0.00000 -0.00839 -0.00794 2.07268 R13 2.07392 -0.00022 0.00000 0.00096 0.00096 2.07488 R14 2.94635 -0.00074 0.00000 -0.00464 -0.00389 2.94247 R15 4.45370 0.00012 0.00000 -0.00961 -0.00780 4.44590 R16 2.07538 0.00025 0.00000 -0.00036 -0.00036 2.07503 R17 2.06879 -0.00001 0.00000 0.00055 0.00055 2.06935 R18 2.81480 -0.00026 0.00000 -0.01644 -0.01619 2.79861 R19 2.63055 0.00103 0.00000 0.01688 0.01611 2.64666 R20 2.27187 -0.00042 0.00000 -0.00013 -0.00013 2.27174 R21 2.63170 0.00234 0.00000 0.00467 0.00469 2.63639 R22 2.05682 -0.00382 0.00000 -0.00689 -0.00644 2.05038 R23 2.77121 0.00266 0.00000 0.02197 0.02228 2.79349 R24 2.04174 0.00052 0.00000 0.00213 0.00213 2.04388 R25 2.65978 0.00026 0.00000 -0.01551 -0.01625 2.64353 R26 2.27091 0.00024 0.00000 -0.00014 -0.00014 2.27077 A1 2.06773 0.00078 0.00000 0.00243 0.00201 2.06974 A2 2.09145 -0.00158 0.00000 -0.00647 -0.00676 2.08469 A3 1.73174 -0.00008 0.00000 0.00150 0.00266 1.73440 A4 2.04891 0.00088 0.00000 -0.01017 -0.00993 2.03898 A5 1.71328 0.00036 0.00000 -0.00092 -0.00002 1.71326 A6 1.62960 -0.00050 0.00000 0.03390 0.03154 1.66113 A7 2.08257 -0.00018 0.00000 -0.00287 -0.00355 2.07902 A8 2.08909 0.00000 0.00000 0.00188 0.00176 2.09085 A9 1.74009 -0.00054 0.00000 -0.02397 -0.02210 1.71799 A10 2.01696 -0.00011 0.00000 0.01430 0.01498 2.03194 A11 1.72642 -0.00057 0.00000 0.00069 0.00111 1.72754 A12 1.65188 0.00180 0.00000 -0.00465 -0.00795 1.64393 A13 2.05035 0.00326 0.00000 0.01285 0.01239 2.06274 A14 2.09176 -0.00090 0.00000 0.00091 0.00082 2.09259 A15 2.10184 -0.00212 0.00000 -0.00347 -0.00374 2.09810 A16 2.07881 -0.00232 0.00000 -0.00829 -0.00859 2.07023 A17 2.09353 0.00103 0.00000 0.00147 0.00159 2.09512 A18 2.08459 0.00130 0.00000 0.00491 0.00497 2.08957 A19 1.92374 -0.00045 0.00000 0.00479 0.00404 1.92777 A20 1.86652 0.00022 0.00000 0.00018 0.00036 1.86688 A21 1.97162 0.00027 0.00000 -0.00240 -0.00268 1.96894 A22 1.85041 -0.00003 0.00000 -0.00495 -0.00387 1.84654 A23 1.93425 0.00036 0.00000 0.00481 0.00461 1.93886 A24 1.91208 -0.00040 0.00000 -0.00288 -0.00280 1.90927 A25 1.79097 0.00024 0.00000 -0.01592 -0.02049 1.77049 A26 1.95556 0.00031 0.00000 0.00951 0.00840 1.96395 A27 1.87233 -0.00040 0.00000 -0.00335 -0.00261 1.86972 A28 1.93553 0.00025 0.00000 -0.00427 -0.00431 1.93122 A29 1.90617 0.00007 0.00000 0.00184 0.00214 1.90831 A30 1.94687 -0.00052 0.00000 -0.00700 -0.00662 1.94025 A31 1.84211 0.00029 0.00000 0.00310 0.00292 1.84502 A32 1.88143 0.00008 0.00000 -0.00543 -0.00502 1.87641 A33 2.27152 0.00011 0.00000 0.01074 0.01054 2.28206 A34 2.13016 -0.00019 0.00000 -0.00530 -0.00552 2.12463 A35 1.75589 0.00124 0.00000 -0.05151 -0.05032 1.70557 A36 1.89989 -0.00137 0.00000 -0.02534 -0.02686 1.87303 A37 1.58838 -0.00051 0.00000 -0.01710 -0.01676 1.57162 A38 1.85550 0.00067 0.00000 0.01565 0.01534 1.87084 A39 2.07801 -0.00070 0.00000 0.02515 0.02318 2.10119 A40 2.19678 0.00044 0.00000 0.01250 0.01042 2.20721 A41 1.83245 0.00054 0.00000 0.03781 0.03474 1.86719 A42 1.64012 0.00046 0.00000 0.04683 0.04922 1.68934 A43 1.56942 0.00000 0.00000 0.00607 0.00691 1.57633 A44 1.89792 -0.00122 0.00000 -0.01663 -0.01702 1.88090 A45 2.21440 0.00036 0.00000 -0.00120 -0.00306 2.21134 A46 2.11068 0.00053 0.00000 -0.01486 -0.01689 2.09379 A47 1.86770 0.00012 0.00000 0.00461 0.00507 1.87277 A48 2.29332 0.00010 0.00000 -0.01000 -0.01030 2.28302 A49 2.12216 -0.00022 0.00000 0.00542 0.00509 2.12725 A50 1.90669 0.00039 0.00000 0.00209 0.00178 1.90847 A51 1.68620 0.00033 0.00000 0.09588 0.09116 1.77736 D1 -2.94094 -0.00028 0.00000 -0.01936 -0.01934 -2.96029 D2 -0.04481 -0.00003 0.00000 -0.02742 -0.02771 -0.07252 D3 0.61753 -0.00071 0.00000 0.02048 0.01993 0.63746 D4 -2.76952 -0.00047 0.00000 0.01243 0.01156 -2.75795 D5 -1.11570 0.00034 0.00000 -0.01880 -0.01713 -1.13284 D6 1.78043 0.00058 0.00000 -0.02685 -0.02550 1.75493 D7 -0.66604 0.00045 0.00000 0.04168 0.04176 -0.62428 D8 1.42582 0.00045 0.00000 0.04740 0.04769 1.47351 D9 -2.85404 0.00070 0.00000 0.04698 0.04747 -2.80657 D10 2.88804 0.00003 0.00000 0.07817 0.07758 2.96562 D11 -1.30328 0.00003 0.00000 0.08389 0.08351 -1.21977 D12 0.70004 0.00029 0.00000 0.08348 0.08329 0.78333 D13 1.12534 -0.00025 0.00000 0.06257 0.06244 1.18778 D14 -3.06598 -0.00025 0.00000 0.06829 0.06837 -2.99761 D15 -1.06265 0.00001 0.00000 0.06788 0.06815 -0.99450 D16 0.86313 -0.00084 0.00000 0.09571 0.09694 0.96008 D17 -1.06741 0.00020 0.00000 0.09194 0.09089 -0.97652 D18 3.10376 -0.00035 0.00000 0.10447 0.10426 -3.07516 D19 2.97053 0.00005 0.00000 0.09840 0.09975 3.07027 D20 1.03998 0.00110 0.00000 0.09462 0.09370 1.13368 D21 -1.07203 0.00055 0.00000 0.10716 0.10707 -0.96496 D22 -1.24796 0.00091 0.00000 0.09449 0.09598 -1.15198 D23 3.10468 0.00195 0.00000 0.09071 0.08993 -3.08858 D24 0.99267 0.00140 0.00000 0.10325 0.10329 1.09596 D25 2.98682 -0.00008 0.00000 -0.01682 -0.01720 2.96962 D26 0.14107 -0.00063 0.00000 -0.05404 -0.05402 0.08705 D27 -0.62806 -0.00080 0.00000 0.01823 0.01886 -0.60920 D28 2.80938 -0.00135 0.00000 -0.01899 -0.01796 2.79142 D29 1.13601 0.00101 0.00000 -0.00148 -0.00356 1.13245 D30 -1.70974 0.00045 0.00000 -0.03869 -0.04038 -1.75011 D31 2.68875 0.00046 0.00000 0.05050 0.04890 2.73765 D32 -1.59054 0.00031 0.00000 0.04719 0.04657 -1.54397 D33 0.51440 0.00013 0.00000 0.04227 0.04172 0.55612 D34 -0.90905 -0.00026 0.00000 0.07994 0.07929 -0.82976 D35 1.09485 -0.00040 0.00000 0.07663 0.07696 1.17181 D36 -3.08339 -0.00058 0.00000 0.07171 0.07211 -3.01128 D37 0.87461 0.00000 0.00000 0.08102 0.07921 0.95382 D38 2.87851 -0.00015 0.00000 0.07771 0.07689 2.95539 D39 -1.29974 -0.00033 0.00000 0.07280 0.07203 -1.22771 D40 0.83788 0.00052 0.00000 0.08372 0.08408 0.92196 D41 -1.10751 -0.00031 0.00000 0.09757 0.09608 -1.01143 D42 2.92946 -0.00016 0.00000 0.09907 0.09920 3.02866 D43 -1.29119 0.00104 0.00000 0.09353 0.09376 -1.19743 D44 3.04660 0.00021 0.00000 0.10738 0.10577 -3.13082 D45 0.80039 0.00037 0.00000 0.10889 0.10888 0.90927 D46 2.95335 0.00086 0.00000 0.07975 0.07992 3.03327 D47 1.00795 0.00003 0.00000 0.09360 0.09193 1.09988 D48 -1.23826 0.00019 0.00000 0.09510 0.09504 -1.14322 D49 0.05481 -0.00014 0.00000 -0.05579 -0.05577 -0.00095 D50 -2.84259 -0.00034 0.00000 -0.04730 -0.04696 -2.88955 D51 2.89877 0.00064 0.00000 -0.01755 -0.01801 2.88076 D52 0.00137 0.00044 0.00000 -0.00906 -0.00920 -0.00783 D53 -0.47664 -0.00034 0.00000 -0.12101 -0.12108 -0.59772 D54 -2.49071 -0.00036 0.00000 -0.12089 -0.12137 -2.61208 D55 1.71901 -0.00006 0.00000 -0.11709 -0.11819 1.60082 D56 0.10687 -0.00022 0.00000 -0.06517 -0.06493 0.04194 D57 -1.96510 0.00004 0.00000 -0.06809 -0.06833 -2.03343 D58 2.28862 -0.00005 0.00000 -0.06893 -0.06934 2.21928 D59 -2.06173 -0.00011 0.00000 -0.07340 -0.07181 -2.13355 D60 2.14948 0.00016 0.00000 -0.07633 -0.07522 2.07427 D61 0.12002 0.00006 0.00000 -0.07716 -0.07622 0.04379 D62 2.18563 -0.00004 0.00000 -0.06845 -0.06810 2.11754 D63 0.11367 0.00023 0.00000 -0.07137 -0.07150 0.04217 D64 -1.91580 0.00013 0.00000 -0.07221 -0.07251 -1.98831 D65 -0.51421 0.00046 0.00000 0.15046 0.15323 -0.36098 D66 -1.87123 0.00040 0.00000 0.02486 0.02577 -1.84546 D67 0.10823 -0.00038 0.00000 -0.01827 -0.01851 0.08972 D68 2.71632 0.00046 0.00000 0.06848 0.07004 2.78635 D69 1.25701 0.00027 0.00000 0.02471 0.02516 1.28217 D70 -3.04671 -0.00052 0.00000 -0.01842 -0.01912 -3.06583 D71 -0.43862 0.00033 0.00000 0.06832 0.06942 -0.36920 D72 -0.16719 0.00023 0.00000 0.00679 0.00735 -0.15985 D73 2.98644 0.00035 0.00000 0.00678 0.00774 2.99418 D74 0.12973 0.00113 0.00000 -0.10183 -0.10265 0.02708 D75 1.86789 0.00145 0.00000 -0.04078 -0.04029 1.82760 D76 -1.64152 0.00053 0.00000 -0.14034 -0.13926 -1.78078 D77 -1.74846 -0.00001 0.00000 -0.03987 -0.04152 -1.78998 D78 -0.01030 0.00031 0.00000 0.02118 0.02083 0.01054 D79 2.76348 -0.00060 0.00000 -0.07839 -0.07814 2.68534 D80 1.97374 -0.00049 0.00000 -0.13946 -0.14227 1.83148 D81 -2.57128 -0.00017 0.00000 -0.07841 -0.07991 -2.65119 D82 0.20250 -0.00108 0.00000 -0.17798 -0.17888 0.02362 D83 2.54286 -0.00087 0.00000 -0.14801 -0.14963 2.39322 D84 -1.24509 0.00012 0.00000 -0.04057 -0.03995 -1.28505 D85 1.78315 0.00037 0.00000 0.03672 0.03481 1.81796 D86 -1.35972 0.00021 0.00000 0.05592 0.05425 -1.30547 D87 -0.08959 -0.00016 0.00000 -0.01846 -0.01765 -0.10724 D88 3.05072 -0.00032 0.00000 0.00073 0.00179 3.05251 D89 -2.88922 0.00070 0.00000 0.07066 0.06996 -2.81926 D90 0.25109 0.00054 0.00000 0.08985 0.08941 0.34049 D91 0.15986 -0.00005 0.00000 0.00677 0.00603 0.16589 D92 -2.98060 0.00009 0.00000 -0.01012 -0.01129 -2.99189 Item Value Threshold Converged? Maximum Force 0.006291 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.349875 0.001800 NO RMS Displacement 0.070757 0.001200 NO Predicted change in Energy=-1.374887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368863 1.364111 0.117226 2 6 0 -1.357164 -1.354029 0.340014 3 6 0 -1.112854 -0.594841 1.485173 4 6 0 -1.120115 0.800770 1.367660 5 1 0 -1.207121 2.431576 -0.014153 6 1 0 -1.197265 -2.429033 0.373763 7 1 0 -0.690918 -1.067016 2.368185 8 1 0 -0.708318 1.410949 2.167076 9 6 0 -2.338375 -0.847492 -0.708646 10 1 0 -2.125880 -1.302402 -1.683793 11 1 0 -3.332927 -1.211715 -0.419214 12 6 0 -2.365796 0.706099 -0.809228 13 1 0 -3.361503 1.071370 -0.524846 14 1 0 -2.211638 1.038325 -1.841217 15 6 0 1.492089 -1.081207 0.180083 16 6 0 0.475861 -0.761278 -0.848590 17 6 0 0.450834 0.626855 -0.985778 18 6 0 1.456434 1.189847 -0.060016 19 8 0 1.954768 0.131261 0.706772 20 1 0 0.218214 -1.489326 -1.610707 21 1 0 0.152297 1.184393 -1.863176 22 8 0 1.903189 -2.139785 0.574520 23 8 0 1.832225 2.320174 0.098339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727280 0.000000 3 C 2.402980 1.395508 0.000000 4 C 1.393848 2.399043 1.400569 0.000000 5 H 1.087613 3.805096 3.378767 2.139276 0.000000 6 H 3.805680 1.087355 2.146303 3.380150 4.876074 7 H 3.381834 2.154006 1.086596 2.161917 4.264052 8 H 2.154158 3.377020 2.156812 1.086720 2.459318 9 C 2.552098 1.522840 2.525584 2.917528 3.537562 10 H 3.305606 2.165498 3.401353 3.840085 4.192184 11 H 3.283321 2.121396 2.989305 3.484186 4.237534 12 C 1.511678 2.565585 2.920032 2.509885 2.225296 13 H 2.113898 3.263115 3.445701 2.945950 2.598524 14 H 2.156827 3.348321 3.865155 3.397755 2.507661 15 C 3.764117 2.866750 2.953903 3.431587 4.434310 16 C 2.975414 2.263650 2.828103 3.146251 3.704461 17 C 2.251991 2.991735 3.169110 2.834924 2.636264 18 C 2.836210 3.814140 3.489121 2.971236 2.939136 19 O 3.593606 3.648217 3.247066 3.215575 3.976018 20 H 3.694139 2.511061 3.486590 3.988274 4.466994 21 H 2.503642 3.684577 3.997215 3.493494 2.611967 22 O 4.815884 3.361891 3.508940 4.291422 5.560387 23 O 3.340865 4.871384 4.369682 3.554726 3.043467 6 7 8 9 10 6 H 0.000000 7 H 2.467630 0.000000 8 H 4.266205 2.486173 0.000000 9 C 2.230474 3.497026 4.003426 0.000000 10 H 2.522927 4.305002 4.919445 1.096817 0.000000 11 H 2.582969 3.843272 4.522812 1.097982 1.750527 12 C 3.548801 4.005635 3.478855 1.557085 2.203747 13 H 4.212392 4.480440 3.794884 2.182339 2.916284 14 H 4.237648 4.946121 4.297119 2.203426 2.347582 15 C 3.014428 3.090876 3.873083 3.939152 4.075864 16 C 2.659869 3.435476 3.900653 2.819032 2.785576 17 C 3.728677 3.927068 3.449482 3.167047 3.293738 18 C 4.508500 3.949774 3.113676 4.355691 4.656278 19 O 4.074471 3.346015 3.295773 4.625196 4.941849 20 H 2.612422 4.103224 4.851979 2.786002 2.352671 21 H 4.458931 4.866649 4.127338 3.415398 3.377338 22 O 3.120382 3.331285 4.686568 4.615994 4.694101 23 O 5.639915 4.794947 3.400107 5.298985 5.653817 11 12 13 14 15 11 H 0.000000 12 C 2.182995 0.000000 13 H 2.285706 1.098057 0.000000 14 H 2.888263 1.095052 1.748174 0.000000 15 C 4.863844 4.365373 5.356106 4.721829 0.000000 16 C 3.859291 3.198399 4.264829 3.383272 1.480961 17 C 4.244783 2.823270 3.865742 2.826631 2.315366 18 C 5.369777 3.924891 4.841758 4.080489 2.283988 19 O 5.570561 4.614755 5.537456 4.967288 1.400553 20 H 3.755972 3.484159 4.533280 3.513735 2.235229 21 H 4.469133 2.771347 3.761741 2.368545 3.332101 22 O 5.409782 5.313949 6.263953 5.733060 1.202153 23 O 6.278607 4.588278 5.377981 4.664530 3.419322 16 17 18 19 20 16 C 0.000000 17 C 1.395120 0.000000 18 C 2.321693 1.478251 0.000000 19 O 2.324423 2.317791 1.398894 0.000000 20 H 1.085015 2.218754 3.334036 3.318528 0.000000 21 H 2.218043 1.081574 2.225352 3.310985 2.686421 22 O 2.441883 3.492587 3.418870 2.275478 2.835041 23 O 3.497391 2.439442 1.201639 2.275203 4.476400 21 22 23 21 H 0.000000 22 O 4.478632 0.000000 23 O 2.821294 4.485869 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 -1.268711 -1.356973 -0.330542 2 6 0 -1.326704 1.368885 -0.264232 3 6 0 -0.920220 0.743834 -1.443861 4 6 0 -0.892062 -0.656107 -1.474978 5 1 0 -1.086160 -2.428493 -0.292829 6 1 0 -1.202097 2.444534 -0.165275 7 1 0 -0.412529 1.318187 -2.213963 8 1 0 -0.366103 -1.166748 -2.277209 9 6 0 -2.407916 0.729908 0.597006 10 1 0 -2.330028 1.081194 1.633124 11 1 0 -3.372905 1.100950 0.227292 12 6 0 -2.392136 -0.825662 0.530154 13 1 0 -3.333032 -1.180211 0.088863 14 1 0 -2.351052 -1.264146 1.532742 15 6 0 1.490731 1.144271 0.215207 16 6 0 0.370559 0.692138 1.071966 17 6 0 0.378469 -0.702898 1.058864 18 6 0 1.507044 -1.139653 0.209871 19 8 0 2.055836 0.006642 -0.374714 20 1 0 -0.002165 1.327419 1.868678 21 1 0 -0.003094 -1.358718 1.829651 22 8 0 1.908364 2.248283 -0.012637 23 8 0 1.938905 -2.237479 -0.018624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246923 0.8552191 0.6510236 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6825784154 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.18D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.019433 0.002554 -0.004943 Ang= 2.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683214560 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001259486 0.001463196 0.001613551 2 6 -0.000373480 0.002988815 -0.002123248 3 6 -0.001622905 -0.001779053 -0.003117778 4 6 0.000222050 0.000801960 0.000773481 5 1 -0.000522685 0.000030152 -0.000077611 6 1 0.000233070 0.000039690 0.000109579 7 1 -0.000497796 0.000393849 0.000333069 8 1 0.000162949 0.000063564 -0.000148927 9 6 0.001722304 -0.001994814 0.001824055 10 1 -0.000191980 0.000005972 0.001249540 11 1 0.000043074 0.000017901 -0.000168719 12 6 -0.000258910 -0.000968345 -0.000791181 13 1 0.000084461 0.000116485 0.000125662 14 1 0.000114990 -0.000028298 -0.000096530 15 6 0.000307653 -0.001448787 -0.000679687 16 6 0.000094558 -0.001765596 -0.000334140 17 6 -0.002334111 0.001157578 0.000108952 18 6 -0.000530433 -0.000350204 0.000292688 19 8 0.000541473 -0.000721949 -0.000013696 20 1 0.000787987 0.001251720 0.001919574 21 1 0.000326776 -0.000189945 -0.000436400 22 8 0.000013010 0.000660808 -0.000244256 23 8 0.000418461 0.000255301 -0.000117981 ------------------------------------------------------------------- Cartesian Forces: Max 0.003117778 RMS 0.001022803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003256700 RMS 0.000505509 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03186 0.00032 0.00188 0.00956 0.01219 Eigenvalues --- 0.01249 0.01341 0.01615 0.01725 0.02235 Eigenvalues --- 0.02247 0.02556 0.02693 0.03031 0.03423 Eigenvalues --- 0.03495 0.03527 0.03820 0.03968 0.04047 Eigenvalues --- 0.04400 0.04698 0.05194 0.05914 0.05998 Eigenvalues --- 0.06558 0.06686 0.07414 0.08152 0.08746 Eigenvalues --- 0.10041 0.10398 0.11852 0.12368 0.13205 Eigenvalues --- 0.14075 0.16383 0.17315 0.18582 0.20603 Eigenvalues --- 0.21405 0.22576 0.23197 0.26038 0.26297 Eigenvalues --- 0.27520 0.28647 0.30186 0.30849 0.32014 Eigenvalues --- 0.32320 0.33274 0.33857 0.34100 0.34233 Eigenvalues --- 0.34807 0.34907 0.36350 0.36449 0.46089 Eigenvalues --- 0.52520 0.92947 0.943631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D83 D81 1 0.54855 0.54484 0.14830 -0.14821 -0.14517 D4 D28 R15 D90 D33 1 -0.13655 0.13652 0.11681 -0.11663 -0.11647 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05530 -0.08401 -0.00044 -0.03186 2 R2 0.00247 0.00160 0.00002 0.00032 3 R3 0.02062 0.00590 -0.00026 0.00188 4 R4 -0.44252 0.54484 -0.00028 0.00956 5 R5 0.05536 -0.07756 0.00034 0.01219 6 R6 0.00259 0.00102 -0.00001 0.01249 7 R7 0.01993 -0.03632 -0.00014 0.01341 8 R8 -0.47272 0.54855 0.00005 0.01615 9 R9 -0.04209 0.07095 0.00009 0.01725 10 R10 -0.00023 0.00123 -0.00012 0.02235 11 R11 -0.00028 0.00009 0.00019 0.02247 12 R12 -0.00440 -0.00205 0.00043 0.02556 13 R13 -0.00206 0.00086 0.00006 0.02693 14 R14 0.00684 0.00875 0.00007 0.03031 15 R15 0.07279 0.11681 -0.00060 0.03423 16 R16 -0.00183 -0.00079 -0.00009 0.03495 17 R17 0.00051 0.00176 -0.00044 0.03527 18 R18 0.01674 -0.02681 -0.00048 0.03820 19 R19 0.00309 0.01203 0.00031 0.03968 20 R20 -0.00208 0.00059 0.00000 0.04047 21 R21 0.06635 -0.10629 -0.00003 0.04400 22 R22 0.01353 -0.01229 -0.00037 0.04698 23 R23 0.01721 -0.01822 0.00013 0.05194 24 R24 0.00698 -0.00157 0.00144 0.05914 25 R25 0.00350 0.00468 -0.00064 0.05998 26 R26 -0.00186 -0.00130 0.00016 0.06558 27 A1 -0.02416 0.00230 0.00063 0.06686 28 A2 -0.02218 0.03942 0.00095 0.07414 29 A3 0.00952 -0.01516 -0.00001 0.08152 30 A4 -0.01592 0.00026 -0.00004 0.08746 31 A5 0.05436 -0.00296 -0.00002 0.10041 32 A6 0.07694 -0.07632 0.00071 0.10398 33 A7 -0.02402 -0.00295 0.00045 0.11852 34 A8 -0.02789 0.04458 -0.00022 0.12368 35 A9 0.02344 -0.02013 0.00110 0.13205 36 A10 -0.00679 0.01101 0.00028 0.14075 37 A11 0.03990 -0.04182 -0.00212 0.16383 38 A12 0.07570 -0.06149 0.00002 0.17315 39 A13 -0.01791 0.02447 -0.00148 0.18582 40 A14 0.00937 -0.00001 -0.00027 0.20603 41 A15 0.02134 -0.02916 0.00204 0.21405 42 A16 -0.02028 -0.00107 0.00012 0.22576 43 A17 0.01100 0.00993 0.00129 0.23197 44 A18 0.02234 -0.01367 -0.00154 0.26038 45 A19 0.00052 0.01947 -0.00245 0.26297 46 A20 0.00300 -0.01636 -0.00188 0.27520 47 A21 -0.01210 0.00496 -0.00026 0.28647 48 A22 0.01027 -0.00350 -0.00089 0.30186 49 A23 -0.00663 0.00014 0.00013 0.30849 50 A24 0.00695 -0.00628 0.00015 0.32014 51 A25 -0.06459 0.08221 -0.00187 0.32320 52 A26 -0.02604 0.01436 -0.00054 0.33274 53 A27 0.01176 -0.01707 -0.00062 0.33857 54 A28 -0.00104 0.00719 -0.00009 0.34100 55 A29 0.00546 -0.01379 0.00032 0.34233 56 A30 0.00839 0.01007 -0.00009 0.34807 57 A31 0.00366 -0.00342 -0.00025 0.34907 58 A32 0.00638 -0.01467 0.00000 0.36350 59 A33 -0.00724 0.00729 -0.00017 0.36449 60 A34 0.00093 0.00791 0.00228 0.46089 61 A35 0.04303 -0.08169 0.00030 0.52520 62 A36 0.01057 -0.03480 -0.00059 0.92947 63 A37 0.10069 -0.01676 0.00011 0.94363 64 A38 -0.00937 0.01819 0.000001000.00000 65 A39 -0.01012 0.04033 0.000001000.00000 66 A40 -0.05687 0.00446 0.000001000.00000 67 A41 0.02041 -0.00669 0.000001000.00000 68 A42 0.04328 -0.10638 0.000001000.00000 69 A43 0.09998 0.00797 0.000001000.00000 70 A44 -0.00928 0.02971 0.000001000.00000 71 A45 -0.06402 -0.00200 0.000001000.00000 72 A46 -0.00442 0.01684 0.000001000.00000 73 A47 0.00599 -0.02324 0.000001000.00000 74 A48 -0.00687 0.00457 0.000001000.00000 75 A49 0.00097 0.01934 0.000001000.00000 76 A50 0.01401 -0.00373 0.000001000.00000 77 A51 -0.06845 0.00892 0.000001000.00000 78 D1 -0.04137 -0.01303 0.000001000.00000 79 D2 0.01938 -0.03623 0.000001000.00000 80 D3 0.11155 -0.11335 0.000001000.00000 81 D4 0.17230 -0.13655 0.000001000.00000 82 D5 0.02103 -0.02500 0.000001000.00000 83 D6 0.08179 -0.04820 0.000001000.00000 84 D7 -0.11311 0.09642 0.000001000.00000 85 D8 -0.11418 0.07670 0.000001000.00000 86 D9 -0.10381 0.06682 0.000001000.00000 87 D10 0.03924 -0.00246 0.000001000.00000 88 D11 0.03818 -0.02218 0.000001000.00000 89 D12 0.04855 -0.03205 0.000001000.00000 90 D13 -0.06067 0.04174 0.000001000.00000 91 D14 -0.06173 0.02203 0.000001000.00000 92 D15 -0.05137 0.01215 0.000001000.00000 93 D16 0.01362 -0.00649 0.000001000.00000 94 D17 0.00246 0.00289 0.000001000.00000 95 D18 -0.01046 -0.00717 0.000001000.00000 96 D19 0.00596 -0.00893 0.000001000.00000 97 D20 -0.00519 0.00045 0.000001000.00000 98 D21 -0.01812 -0.00961 0.000001000.00000 99 D22 0.01560 -0.02529 0.000001000.00000 100 D23 0.00444 -0.01591 0.000001000.00000 101 D24 -0.00849 -0.02598 0.000001000.00000 102 D25 0.03227 -0.02436 0.000001000.00000 103 D26 -0.02549 0.00004 0.000001000.00000 104 D27 -0.11867 0.11211 0.000001000.00000 105 D28 -0.17643 0.13652 0.000001000.00000 106 D29 -0.02215 0.03852 0.000001000.00000 107 D30 -0.07991 0.06293 0.000001000.00000 108 D31 0.08699 -0.09749 0.000001000.00000 109 D32 0.10104 -0.10076 0.000001000.00000 110 D33 0.10440 -0.11647 0.000001000.00000 111 D34 -0.06402 0.03172 0.000001000.00000 112 D35 -0.04996 0.02845 0.000001000.00000 113 D36 -0.04660 0.01274 0.000001000.00000 114 D37 0.01957 -0.04582 0.000001000.00000 115 D38 0.03362 -0.04908 0.000001000.00000 116 D39 0.03698 -0.06479 0.000001000.00000 117 D40 0.00803 -0.03374 0.000001000.00000 118 D41 -0.00119 -0.01277 0.000001000.00000 119 D42 0.01722 -0.00221 0.000001000.00000 120 D43 0.01596 -0.01378 0.000001000.00000 121 D44 0.00673 0.00718 0.000001000.00000 122 D45 0.02514 0.01774 0.000001000.00000 123 D46 -0.00007 -0.00485 0.000001000.00000 124 D47 -0.00929 0.01611 0.000001000.00000 125 D48 0.00912 0.02667 0.000001000.00000 126 D49 0.01044 -0.00084 0.000001000.00000 127 D50 -0.04846 0.01878 0.000001000.00000 128 D51 0.06653 -0.02082 0.000001000.00000 129 D52 0.00763 -0.00120 0.000001000.00000 130 D53 0.04946 -0.05706 0.000001000.00000 131 D54 0.04006 -0.04547 0.000001000.00000 132 D55 0.02917 -0.03595 0.000001000.00000 133 D56 0.00635 0.00934 0.000001000.00000 134 D57 0.00438 0.03087 0.000001000.00000 135 D58 -0.00830 0.03753 0.000001000.00000 136 D59 0.02001 -0.02032 0.000001000.00000 137 D60 0.01804 0.00122 0.000001000.00000 138 D61 0.00536 0.00788 0.000001000.00000 139 D62 0.00713 -0.01232 0.000001000.00000 140 D63 0.00516 0.00921 0.000001000.00000 141 D64 -0.00751 0.01587 0.000001000.00000 142 D65 0.07863 -0.01488 0.000001000.00000 143 D66 -0.05089 0.04256 0.000001000.00000 144 D67 -0.02547 -0.02149 0.000001000.00000 145 D68 -0.19300 0.10379 0.000001000.00000 146 D69 -0.04492 0.08707 0.000001000.00000 147 D70 -0.01950 0.02301 0.000001000.00000 148 D71 -0.18703 0.14830 0.000001000.00000 149 D72 0.04005 0.03474 0.000001000.00000 150 D73 0.03482 -0.00492 0.000001000.00000 151 D74 -0.00408 0.01433 0.000001000.00000 152 D75 0.04894 -0.09592 0.000001000.00000 153 D76 -0.12373 0.01025 0.000001000.00000 154 D77 -0.05275 0.11241 0.000001000.00000 155 D78 0.00027 0.00216 0.000001000.00000 156 D79 -0.17240 0.10833 0.000001000.00000 157 D80 0.11131 -0.03492 0.000001000.00000 158 D81 0.16433 -0.14517 0.000001000.00000 159 D82 -0.00834 -0.03900 0.000001000.00000 160 D83 0.09641 -0.14821 0.000001000.00000 161 D84 -0.08932 0.00948 0.000001000.00000 162 D85 0.06142 -0.02278 0.000001000.00000 163 D86 0.05596 -0.06621 0.000001000.00000 164 D87 0.02499 0.01818 0.000001000.00000 165 D88 0.01953 -0.02525 0.000001000.00000 166 D89 0.20266 -0.07320 0.000001000.00000 167 D90 0.19719 -0.11663 0.000001000.00000 168 D91 -0.03967 -0.03469 0.000001000.00000 169 D92 -0.03491 0.00389 0.000001000.00000 RFO step: Lambda0=6.137187188D-06 Lambda=-3.05789986D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01339568 RMS(Int)= 0.00011709 Iteration 2 RMS(Cart)= 0.00014175 RMS(Int)= 0.00004663 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63399 -0.00080 0.00000 -0.00337 -0.00336 2.63063 R2 2.05529 -0.00004 0.00000 0.00007 0.00007 2.05536 R3 2.85666 0.00095 0.00000 0.00933 0.00933 2.86599 R4 4.25565 0.00000 0.00000 -0.02103 -0.02096 4.23468 R5 2.63713 -0.00182 0.00000 -0.00877 -0.00878 2.62835 R6 2.05480 0.00000 0.00000 0.00017 0.00017 2.05498 R7 2.87775 -0.00326 0.00000 -0.01945 -0.01947 2.85828 R8 4.27768 -0.00033 0.00000 0.01787 0.01769 4.29537 R9 2.64669 0.00052 0.00000 0.00270 0.00270 2.64940 R10 2.05337 -0.00009 0.00000 0.00030 0.00030 2.05366 R11 2.05360 -0.00001 0.00000 -0.00026 -0.00026 2.05335 R12 2.07268 -0.00122 0.00000 -0.00270 -0.00268 2.07000 R13 2.07488 -0.00009 0.00000 0.00016 0.00016 2.07504 R14 2.94247 0.00032 0.00000 0.00171 0.00170 2.94416 R15 4.44590 -0.00031 0.00000 -0.04961 -0.04953 4.39638 R16 2.07503 0.00000 0.00000 -0.00021 -0.00021 2.07482 R17 2.06935 0.00009 0.00000 0.00006 0.00006 2.06941 R18 2.79861 -0.00032 0.00000 -0.00500 -0.00499 2.79362 R19 2.64666 -0.00023 0.00000 0.00151 0.00149 2.64815 R20 2.27174 -0.00066 0.00000 -0.00077 -0.00077 2.27097 R21 2.63639 0.00090 0.00000 0.00385 0.00388 2.64028 R22 2.05038 -0.00242 0.00000 -0.01022 -0.01018 2.04020 R23 2.79349 0.00025 0.00000 0.00187 0.00187 2.79536 R24 2.04388 0.00017 0.00000 0.00039 0.00039 2.04427 R25 2.64353 0.00062 0.00000 0.00083 0.00081 2.64434 R26 2.27077 0.00035 0.00000 0.00065 0.00065 2.27142 A1 2.06974 0.00027 0.00000 0.00738 0.00730 2.07704 A2 2.08469 -0.00056 0.00000 -0.00158 -0.00158 2.08312 A3 1.73440 0.00041 0.00000 0.00481 0.00484 1.73924 A4 2.03898 0.00026 0.00000 -0.00797 -0.00791 2.03107 A5 1.71326 0.00030 0.00000 0.01020 0.01015 1.72342 A6 1.66113 -0.00066 0.00000 -0.01061 -0.01068 1.65045 A7 2.07902 0.00005 0.00000 -0.00345 -0.00348 2.07554 A8 2.09085 -0.00012 0.00000 0.00466 0.00467 2.09553 A9 1.71799 0.00029 0.00000 0.00402 0.00409 1.72208 A10 2.03194 -0.00014 0.00000 0.00283 0.00282 2.03476 A11 1.72754 -0.00037 0.00000 -0.00591 -0.00588 1.72165 A12 1.64393 0.00057 0.00000 -0.00763 -0.00775 1.63619 A13 2.06274 0.00124 0.00000 0.00681 0.00680 2.06953 A14 2.09259 -0.00013 0.00000 0.00226 0.00226 2.09485 A15 2.09810 -0.00108 0.00000 -0.00794 -0.00795 2.09015 A16 2.07023 -0.00100 0.00000 -0.00527 -0.00527 2.06496 A17 2.09512 0.00039 0.00000 0.00202 0.00201 2.09713 A18 2.08957 0.00060 0.00000 0.00143 0.00141 2.09097 A19 1.92777 -0.00019 0.00000 -0.00317 -0.00312 1.92466 A20 1.86688 0.00007 0.00000 0.00495 0.00491 1.87179 A21 1.96894 0.00014 0.00000 -0.00289 -0.00289 1.96605 A22 1.84654 -0.00012 0.00000 -0.00228 -0.00223 1.84432 A23 1.93886 0.00015 0.00000 0.00489 0.00479 1.94365 A24 1.90927 -0.00006 0.00000 -0.00146 -0.00141 1.90786 A25 1.77049 0.00010 0.00000 0.00633 0.00623 1.77671 A26 1.96395 0.00003 0.00000 0.00423 0.00414 1.96809 A27 1.86972 -0.00026 0.00000 -0.00407 -0.00403 1.86569 A28 1.93122 0.00012 0.00000 -0.00225 -0.00225 1.92897 A29 1.90831 0.00011 0.00000 -0.00160 -0.00157 1.90674 A30 1.94025 -0.00006 0.00000 0.00211 0.00213 1.94238 A31 1.84502 0.00006 0.00000 0.00114 0.00112 1.84614 A32 1.87641 -0.00003 0.00000 -0.00234 -0.00232 1.87410 A33 2.28206 0.00020 0.00000 0.00274 0.00273 2.28479 A34 2.12463 -0.00017 0.00000 -0.00042 -0.00043 2.12421 A35 1.70557 0.00084 0.00000 -0.00641 -0.00635 1.69922 A36 1.87303 -0.00074 0.00000 -0.01001 -0.01003 1.86300 A37 1.57162 -0.00004 0.00000 -0.00312 -0.00315 1.56848 A38 1.87084 0.00045 0.00000 0.00602 0.00599 1.87682 A39 2.10119 -0.00083 0.00000 -0.00364 -0.00375 2.09744 A40 2.20721 0.00034 0.00000 0.00654 0.00650 2.21371 A41 1.86719 0.00049 0.00000 0.00967 0.00964 1.87683 A42 1.68934 0.00029 0.00000 0.00522 0.00527 1.69461 A43 1.57633 -0.00012 0.00000 -0.00347 -0.00345 1.57288 A44 1.88090 -0.00061 0.00000 -0.00607 -0.00606 1.87484 A45 2.21134 0.00002 0.00000 -0.00422 -0.00425 2.20709 A46 2.09379 0.00032 0.00000 0.00572 0.00568 2.09947 A47 1.87277 0.00013 0.00000 0.00200 0.00201 1.87478 A48 2.28302 0.00004 0.00000 -0.00136 -0.00138 2.28164 A49 2.12725 -0.00016 0.00000 -0.00053 -0.00055 2.12671 A50 1.90847 0.00008 0.00000 0.00063 0.00062 1.90909 A51 1.77736 0.00002 0.00000 0.01584 0.01573 1.79310 D1 -2.96029 -0.00028 0.00000 -0.01539 -0.01541 -2.97569 D2 -0.07252 -0.00026 0.00000 -0.02323 -0.02326 -0.09577 D3 0.63746 -0.00029 0.00000 -0.00816 -0.00816 0.62930 D4 -2.75795 -0.00026 0.00000 -0.01600 -0.01601 -2.77396 D5 -1.13284 0.00041 0.00000 0.00190 0.00197 -1.13087 D6 1.75493 0.00043 0.00000 -0.00594 -0.00588 1.74905 D7 -0.62428 0.00004 0.00000 0.01336 0.01334 -0.61094 D8 1.47351 0.00002 0.00000 0.01122 0.01121 1.48472 D9 -2.80657 0.00001 0.00000 0.00915 0.00915 -2.79741 D10 2.96562 0.00003 0.00000 0.01657 0.01656 2.98218 D11 -1.21977 0.00001 0.00000 0.01443 0.01443 -1.20535 D12 0.78333 0.00000 0.00000 0.01236 0.01237 0.79570 D13 1.18778 -0.00001 0.00000 0.01223 0.01222 1.20001 D14 -2.99761 -0.00002 0.00000 0.01009 0.01009 -2.98752 D15 -0.99450 -0.00004 0.00000 0.00801 0.00804 -0.98647 D16 0.96008 -0.00048 0.00000 0.01112 0.01114 0.97122 D17 -0.97652 -0.00005 0.00000 0.01333 0.01327 -0.96325 D18 -3.07516 -0.00038 0.00000 0.00764 0.00762 -3.06754 D19 3.07027 0.00000 0.00000 0.02297 0.02305 3.09332 D20 1.13368 0.00043 0.00000 0.02518 0.02518 1.15885 D21 -0.96496 0.00010 0.00000 0.01949 0.01953 -0.94543 D22 -1.15198 0.00018 0.00000 0.01438 0.01443 -1.13755 D23 -3.08858 0.00061 0.00000 0.01659 0.01656 -3.07202 D24 1.09596 0.00028 0.00000 0.01091 0.01092 1.10688 D25 2.96962 -0.00013 0.00000 -0.00927 -0.00929 2.96033 D26 0.08705 -0.00010 0.00000 -0.01291 -0.01291 0.07414 D27 -0.60920 -0.00070 0.00000 0.00169 0.00171 -0.60749 D28 2.79142 -0.00067 0.00000 -0.00194 -0.00191 2.78951 D29 1.13245 0.00011 0.00000 -0.00370 -0.00377 1.12868 D30 -1.75011 0.00015 0.00000 -0.00734 -0.00739 -1.75751 D31 2.73765 0.00053 0.00000 0.00581 0.00570 2.74334 D32 -1.54397 0.00033 0.00000 0.00423 0.00418 -1.53979 D33 0.55612 0.00038 0.00000 0.00399 0.00395 0.56007 D34 -0.82976 0.00002 0.00000 0.01494 0.01490 -0.81486 D35 1.17181 -0.00018 0.00000 0.01336 0.01338 1.18519 D36 -3.01128 -0.00013 0.00000 0.01312 0.01315 -2.99813 D37 0.95382 -0.00013 0.00000 0.00478 0.00468 0.95850 D38 2.95539 -0.00033 0.00000 0.00320 0.00316 2.95855 D39 -1.22771 -0.00028 0.00000 0.00295 0.00293 -1.22477 D40 0.92196 0.00067 0.00000 0.01840 0.01842 0.94038 D41 -1.01143 0.00005 0.00000 0.01700 0.01695 -0.99448 D42 3.02866 -0.00011 0.00000 0.01369 0.01364 3.04230 D43 -1.19743 0.00064 0.00000 0.02250 0.02254 -1.17489 D44 -3.13082 0.00002 0.00000 0.02110 0.02108 -3.10974 D45 0.90927 -0.00014 0.00000 0.01780 0.01777 0.92704 D46 3.03327 0.00072 0.00000 0.02223 0.02223 3.05549 D47 1.09988 0.00010 0.00000 0.02083 0.02077 1.12064 D48 -1.14322 -0.00006 0.00000 0.01752 0.01746 -1.12576 D49 -0.00095 0.00013 0.00000 -0.00465 -0.00462 -0.00557 D50 -2.88955 0.00013 0.00000 0.00307 0.00311 -2.88644 D51 2.88076 0.00024 0.00000 0.00057 0.00056 2.88132 D52 -0.00783 0.00025 0.00000 0.00829 0.00828 0.00045 D53 -0.59772 -0.00021 0.00000 -0.01983 -0.01993 -0.61765 D54 -2.61208 -0.00014 0.00000 -0.02284 -0.02295 -2.63503 D55 1.60082 -0.00007 0.00000 -0.02234 -0.02248 1.57834 D56 0.04194 -0.00027 0.00000 -0.01118 -0.01115 0.03079 D57 -2.03343 -0.00004 0.00000 -0.00768 -0.00766 -2.04109 D58 2.21928 -0.00014 0.00000 -0.00932 -0.00932 2.20996 D59 -2.13355 -0.00023 0.00000 -0.00859 -0.00855 -2.14209 D60 2.07427 0.00000 0.00000 -0.00508 -0.00505 2.06921 D61 0.04379 -0.00010 0.00000 -0.00673 -0.00671 0.03708 D62 2.11754 -0.00013 0.00000 -0.00778 -0.00777 2.10977 D63 0.04217 0.00010 0.00000 -0.00427 -0.00428 0.03789 D64 -1.98831 0.00000 0.00000 -0.00592 -0.00593 -1.99424 D65 -0.36098 0.00017 0.00000 0.02284 0.02296 -0.33802 D66 -1.84546 0.00026 0.00000 0.00826 0.00829 -1.83717 D67 0.08972 -0.00009 0.00000 -0.00341 -0.00342 0.08630 D68 2.78635 -0.00005 0.00000 0.01643 0.01642 2.80278 D69 1.28217 0.00035 0.00000 0.00747 0.00749 1.28967 D70 -3.06583 -0.00001 0.00000 -0.00420 -0.00421 -3.07005 D71 -0.36920 0.00004 0.00000 0.01564 0.01563 -0.35357 D72 -0.15985 0.00013 0.00000 0.00255 0.00255 -0.15730 D73 2.99418 0.00005 0.00000 0.00322 0.00322 2.99740 D74 0.02708 0.00059 0.00000 -0.01321 -0.01320 0.01388 D75 1.82760 0.00088 0.00000 -0.00585 -0.00583 1.82177 D76 -1.78078 0.00033 0.00000 -0.01461 -0.01453 -1.79530 D77 -1.78998 -0.00024 0.00000 -0.00446 -0.00446 -1.79444 D78 0.01054 0.00004 0.00000 0.00290 0.00291 0.01345 D79 2.68534 -0.00050 0.00000 -0.00585 -0.00579 2.67956 D80 1.83148 0.00009 0.00000 -0.02248 -0.02261 1.80886 D81 -2.65119 0.00038 0.00000 -0.01512 -0.01525 -2.66644 D82 0.02362 -0.00017 0.00000 -0.02388 -0.02394 -0.00033 D83 2.39322 0.00015 0.00000 -0.02301 -0.02304 2.37019 D84 -1.28505 0.00015 0.00000 -0.00003 -0.00002 -1.28506 D85 1.81796 0.00054 0.00000 0.00939 0.00935 1.82731 D86 -1.30547 0.00005 0.00000 0.00268 0.00264 -1.30284 D87 -0.10724 0.00005 0.00000 -0.00156 -0.00155 -0.10880 D88 3.05251 -0.00045 0.00000 -0.00828 -0.00827 3.04424 D89 -2.81926 0.00063 0.00000 0.00935 0.00938 -2.80988 D90 0.34049 0.00013 0.00000 0.00263 0.00266 0.34315 D91 0.16589 -0.00007 0.00000 -0.00032 -0.00032 0.16557 D92 -2.99189 0.00037 0.00000 0.00566 0.00566 -2.98623 Item Value Threshold Converged? Maximum Force 0.003257 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.065554 0.001800 NO RMS Displacement 0.013419 0.001200 NO Predicted change in Energy=-1.531108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368226 1.369961 0.118689 2 6 0 -1.358889 -1.347943 0.347499 3 6 0 -1.116415 -0.585533 1.485229 4 6 0 -1.124229 0.811732 1.370368 5 1 0 -1.223983 2.439159 -0.019139 6 1 0 -1.187657 -2.421087 0.387267 7 1 0 -0.696560 -1.051429 2.372751 8 1 0 -0.710272 1.421576 2.168740 9 6 0 -2.331737 -0.856157 -0.701064 10 1 0 -2.116607 -1.324276 -1.667748 11 1 0 -3.329045 -1.214448 -0.413399 12 6 0 -2.355606 0.697428 -0.815605 13 1 0 -3.353714 1.065135 -0.543472 14 1 0 -2.189798 1.022596 -1.848071 15 6 0 1.489254 -1.091903 0.159754 16 6 0 0.473280 -0.754180 -0.859643 17 6 0 0.443032 0.637571 -0.978841 18 6 0 1.454224 1.183883 -0.047609 19 8 0 1.955276 0.113493 0.701601 20 1 0 0.204440 -1.474712 -1.617375 21 1 0 0.144567 1.201589 -1.852368 22 8 0 1.899405 -2.155627 0.539831 23 8 0 1.836432 2.310777 0.122053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727534 0.000000 3 C 2.398916 1.390860 0.000000 4 C 1.392068 2.401150 1.402000 0.000000 5 H 1.087651 3.807198 3.379860 2.142241 0.000000 6 H 3.804837 1.087447 2.140060 3.379591 4.877343 7 H 3.375657 2.151335 1.086752 2.158481 4.264213 8 H 2.153665 3.377551 2.158848 1.086585 2.467020 9 C 2.560459 1.512538 2.515974 2.920746 3.542773 10 H 3.318184 2.153118 3.389306 3.844151 4.204537 11 H 3.287416 2.116200 2.982626 3.485462 4.235040 12 C 1.516617 2.555347 2.911258 2.511540 2.224535 13 H 2.115075 3.255165 3.441779 2.949170 2.588169 14 H 2.159581 3.336225 3.853456 3.396801 2.506879 15 C 3.771955 2.865784 2.966952 3.452492 4.456686 16 C 2.976618 2.273013 2.837957 3.158650 3.712757 17 C 2.240897 2.991381 3.162198 2.829385 2.635467 18 C 2.833461 3.805240 3.476867 2.966071 2.957925 19 O 3.600578 3.639350 3.246228 3.227714 4.004482 20 H 3.685019 2.514120 3.487327 3.989962 4.462414 21 H 2.490373 3.687805 3.990418 3.485378 2.601007 22 O 4.825406 3.362413 3.529043 4.317102 5.583910 23 O 3.339907 4.862831 4.355016 3.545552 3.066359 6 7 8 9 10 6 H 0.000000 7 H 2.461561 0.000000 8 H 4.262347 2.481444 0.000000 9 C 2.223149 3.487158 4.006618 0.000000 10 H 2.507794 4.291458 4.923019 1.095398 0.000000 11 H 2.585070 3.836558 4.524824 1.098065 1.747988 12 C 3.540642 3.997067 3.483939 1.557984 2.206934 13 H 4.208542 4.477127 3.804068 2.181888 2.916114 14 H 4.226107 4.934235 4.299181 2.205784 2.354928 15 C 2.997389 3.110751 3.897629 3.923844 4.049196 16 C 2.663096 3.450399 3.912264 2.811346 2.772284 17 C 3.725693 3.922315 3.442678 3.163499 3.297755 18 C 4.490486 3.934543 3.107047 4.349973 4.654734 19 O 4.049806 3.343953 3.311906 4.613694 4.925569 20 H 2.617661 4.112429 4.853848 2.766664 2.326463 21 H 4.462574 4.861606 4.116849 3.419342 3.395142 22 O 3.102208 3.364206 4.718065 4.596847 4.657564 23 O 5.621921 4.773481 3.386046 5.299115 5.660699 11 12 13 14 15 11 H 0.000000 12 C 2.182802 0.000000 13 H 2.283424 1.097946 0.000000 14 H 2.891459 1.095086 1.748854 0.000000 15 C 4.853815 4.351548 5.348054 4.694453 0.000000 16 C 3.855990 3.179890 4.249207 3.350509 1.478320 17 C 4.240078 2.804033 3.845470 2.799214 2.319926 18 C 5.363344 3.916792 4.834900 4.067749 2.285481 19 O 5.561538 4.607233 5.535450 4.950651 1.401340 20 H 3.742033 3.451791 4.501617 3.467297 2.226090 21 H 4.469211 2.753166 3.737620 2.341222 3.334205 22 O 5.397328 5.299268 6.256366 5.703048 1.201745 23 O 6.276629 4.588603 5.378863 4.663832 3.420553 16 17 18 19 20 16 C 0.000000 17 C 1.397174 0.000000 18 C 2.318995 1.479243 0.000000 19 O 2.320916 2.320652 1.399322 0.000000 20 H 1.079629 2.219548 3.330803 3.311415 0.000000 21 H 2.217789 1.081780 2.229948 3.314420 2.687265 22 O 2.440576 3.497047 3.419882 2.275565 2.826674 23 O 3.495121 2.439907 1.201981 2.275535 4.474252 21 22 23 21 H 0.000000 22 O 4.480287 0.000000 23 O 2.826843 4.486342 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 -1.272658 -1.365057 -0.311179 2 6 0 -1.322892 1.361928 -0.289483 3 6 0 -0.924315 0.714960 -1.454412 4 6 0 -0.901156 -0.686776 -1.468666 5 1 0 -1.111699 -2.439249 -0.254702 6 1 0 -1.182370 2.437385 -0.210821 7 1 0 -0.418114 1.270779 -2.239178 8 1 0 -0.377092 -1.210204 -2.263679 9 6 0 -2.396075 0.753735 0.585819 10 1 0 -2.311000 1.133342 1.609810 11 1 0 -3.363557 1.116689 0.214350 12 6 0 -2.383845 -0.803899 0.555130 13 1 0 -3.330872 -1.165052 0.133000 14 1 0 -2.330242 -1.221104 1.566209 15 6 0 1.490154 1.148549 0.214463 16 6 0 0.372697 0.695549 1.069747 17 6 0 0.372904 -0.701571 1.057591 18 6 0 1.503354 -1.136887 0.208626 19 8 0 2.054686 0.009315 -0.374776 20 1 0 -0.006072 1.335982 1.852038 21 1 0 -0.008048 -1.351223 1.834170 22 8 0 1.908103 2.251554 -0.015513 23 8 0 1.938470 -2.234685 -0.015587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234824 0.8568895 0.6520900 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0224230051 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.10D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004925 -0.000777 0.000649 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683309154 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000930102 0.000149294 -0.001551879 2 6 0.001598277 -0.000794003 -0.000711773 3 6 -0.000287105 0.000540663 0.000992734 4 6 0.000372002 -0.000472531 0.000421888 5 1 0.000265693 -0.000094192 0.000162563 6 1 -0.000032730 -0.000062929 0.000103710 7 1 -0.000302466 -0.000032851 0.000021768 8 1 -0.000240265 0.000052801 0.000096570 9 6 -0.000784403 0.000351922 -0.000501649 10 1 -0.000428590 0.000276254 0.000020853 11 1 -0.000017029 0.000002131 0.000052509 12 6 -0.000365313 0.000229829 0.000472169 13 1 -0.000040490 0.000047074 -0.000124117 14 1 -0.000027951 -0.000157971 -0.000017080 15 6 0.000330519 0.000421166 -0.000072599 16 6 -0.000118828 0.001988118 0.001692058 17 6 -0.000745902 -0.001587560 0.000542637 18 6 0.000841441 0.000315744 -0.000307514 19 8 0.000242163 -0.000027268 -0.000010698 20 1 -0.000257787 -0.000782970 -0.001014548 21 1 0.000780149 0.000049824 -0.000115474 22 8 0.000231322 -0.000077356 -0.000238806 23 8 -0.000082605 -0.000335190 0.000086675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988118 RMS 0.000600865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001314622 RMS 0.000258392 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03151 -0.00256 0.00191 0.00925 0.01250 Eigenvalues --- 0.01298 0.01331 0.01700 0.01721 0.02229 Eigenvalues --- 0.02254 0.02547 0.02690 0.02997 0.03471 Eigenvalues --- 0.03497 0.03609 0.03839 0.04001 0.04049 Eigenvalues --- 0.04399 0.04718 0.05169 0.05888 0.06184 Eigenvalues --- 0.06565 0.06691 0.07384 0.08167 0.08745 Eigenvalues --- 0.10018 0.10420 0.11847 0.12352 0.13199 Eigenvalues --- 0.14073 0.16514 0.17385 0.18685 0.20653 Eigenvalues --- 0.21461 0.22576 0.23194 0.26083 0.26491 Eigenvalues --- 0.27683 0.28694 0.30365 0.30845 0.32021 Eigenvalues --- 0.32319 0.33274 0.33859 0.34099 0.34236 Eigenvalues --- 0.34807 0.34911 0.36350 0.36449 0.46021 Eigenvalues --- 0.52511 0.92950 0.943611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R15 D71 D28 1 0.56745 0.53235 0.15285 0.13774 0.13499 D81 D83 D4 D90 D33 1 -0.13383 -0.13012 -0.12792 -0.12066 -0.11858 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05561 -0.08306 -0.00054 -0.03151 2 R2 0.00243 0.00143 -0.00030 -0.00256 3 R3 0.01818 0.00269 0.00015 0.00191 4 R4 -0.43614 0.56745 -0.00010 0.00925 5 R5 0.05705 -0.07661 -0.00001 0.01250 6 R6 0.00252 0.00111 -0.00017 0.01298 7 R7 0.02480 -0.03174 -0.00008 0.01331 8 R8 -0.47389 0.53235 -0.00060 0.01700 9 R9 -0.04247 0.07026 0.00002 0.01721 10 R10 -0.00029 0.00104 -0.00013 0.02229 11 R11 -0.00022 0.00011 -0.00018 0.02254 12 R12 -0.00359 -0.00247 0.00000 0.02547 13 R13 -0.00208 0.00073 0.00013 0.02690 14 R14 0.00638 0.00807 0.00005 0.02997 15 R15 0.08373 0.15285 0.00000 0.03471 16 R16 -0.00177 -0.00069 -0.00025 0.03497 17 R17 0.00049 0.00179 -0.00055 0.03609 18 R18 0.01750 -0.02387 -0.00019 0.03839 19 R19 0.00256 0.01026 -0.00033 0.04001 20 R20 -0.00188 0.00042 -0.00017 0.04049 21 R21 0.06522 -0.10997 0.00007 0.04399 22 R22 0.01561 -0.00970 0.00030 0.04718 23 R23 0.01694 -0.01873 -0.00004 0.05169 24 R24 0.00683 -0.00173 -0.00001 0.05888 25 R25 0.00336 0.00576 0.00078 0.06184 26 R26 -0.00199 -0.00160 -0.00013 0.06565 27 A1 -0.02667 0.00053 -0.00003 0.06691 28 A2 -0.02083 0.03877 -0.00026 0.07384 29 A3 0.00744 -0.01891 -0.00036 0.08167 30 A4 -0.01444 0.00583 0.00012 0.08745 31 A5 0.05228 -0.00770 0.00006 0.10018 32 A6 0.07934 -0.07362 -0.00018 0.10420 33 A7 -0.02263 -0.00264 0.00015 0.11847 34 A8 -0.02857 0.04160 -0.00039 0.12352 35 A9 0.02170 -0.02091 0.00003 0.13199 36 A10 -0.00653 0.00838 0.00015 0.14073 37 A11 0.04079 -0.03892 0.00037 0.16514 38 A12 0.07759 -0.05382 0.00065 0.17385 39 A13 -0.01929 0.02328 0.00080 0.18685 40 A14 0.00872 -0.00053 0.00047 0.20653 41 A15 0.02277 -0.02802 -0.00040 0.21461 42 A16 -0.01883 -0.00028 0.00014 0.22576 43 A17 0.01056 0.01023 -0.00011 0.23194 44 A18 0.02206 -0.01318 -0.00022 0.26083 45 A19 0.00109 0.02276 0.00098 0.26491 46 A20 0.00213 -0.01889 0.00146 0.27683 47 A21 -0.01142 0.00661 0.00085 0.28694 48 A22 0.01056 -0.00348 0.00119 0.30365 49 A23 -0.00731 -0.00331 0.00020 0.30845 50 A24 0.00689 -0.00536 -0.00027 0.32021 51 A25 -0.06627 0.07817 0.00019 0.32319 52 A26 -0.02659 0.01221 0.00005 0.33274 53 A27 0.01240 -0.01596 0.00010 0.33859 54 A28 -0.00035 0.00870 0.00001 0.34099 55 A29 0.00588 -0.01290 -0.00010 0.34236 56 A30 0.00756 0.00902 0.00006 0.34807 57 A31 0.00342 -0.00364 0.00023 0.34911 58 A32 0.00646 -0.01320 0.00006 0.36350 59 A33 -0.00762 0.00535 -0.00004 0.36449 60 A34 0.00123 0.00842 0.00122 0.46021 61 A35 0.04353 -0.07438 -0.00016 0.52511 62 A36 0.01278 -0.03115 0.00029 0.92950 63 A37 0.10085 -0.01529 -0.00005 0.94361 64 A38 -0.00994 0.01566 0.000001000.00000 65 A39 -0.00707 0.03901 0.000001000.00000 66 A40 -0.05736 0.00020 0.000001000.00000 67 A41 0.01825 -0.00996 0.000001000.00000 68 A42 0.04198 -0.11181 0.000001000.00000 69 A43 0.10016 0.01086 0.000001000.00000 70 A44 -0.00871 0.03270 0.000001000.00000 71 A45 -0.06296 0.00000 0.000001000.00000 72 A46 -0.00648 0.01521 0.000001000.00000 73 A47 0.00597 -0.02460 0.000001000.00000 74 A48 -0.00672 0.00602 0.000001000.00000 75 A49 0.00079 0.01899 0.000001000.00000 76 A50 0.01373 -0.00451 0.000001000.00000 77 A51 -0.07208 -0.00349 0.000001000.00000 78 D1 -0.03776 -0.00381 0.000001000.00000 79 D2 0.02419 -0.01961 0.000001000.00000 80 D3 0.11263 -0.11212 0.000001000.00000 81 D4 0.17459 -0.12792 0.000001000.00000 82 D5 0.02026 -0.02460 0.000001000.00000 83 D6 0.08222 -0.04040 0.000001000.00000 84 D7 -0.11559 0.08915 0.000001000.00000 85 D8 -0.11592 0.06992 0.000001000.00000 86 D9 -0.10523 0.06123 0.000001000.00000 87 D10 0.03406 -0.01470 0.000001000.00000 88 D11 0.03373 -0.03394 0.000001000.00000 89 D12 0.04442 -0.04263 0.000001000.00000 90 D13 -0.06399 0.03151 0.000001000.00000 91 D14 -0.06432 0.01228 0.000001000.00000 92 D15 -0.05363 0.00359 0.000001000.00000 93 D16 0.01074 -0.01792 0.000001000.00000 94 D17 -0.00066 -0.00758 0.000001000.00000 95 D18 -0.01190 -0.01605 0.000001000.00000 96 D19 0.00014 -0.02501 0.000001000.00000 97 D20 -0.01126 -0.01467 0.000001000.00000 98 D21 -0.02250 -0.02314 0.000001000.00000 99 D22 0.01132 -0.03619 0.000001000.00000 100 D23 -0.00009 -0.02586 0.000001000.00000 101 D24 -0.01133 -0.03432 0.000001000.00000 102 D25 0.03400 -0.01779 0.000001000.00000 103 D26 -0.02261 0.00936 0.000001000.00000 104 D27 -0.11847 0.10784 0.000001000.00000 105 D28 -0.17508 0.13499 0.000001000.00000 106 D29 -0.02061 0.04184 0.000001000.00000 107 D30 -0.07722 0.06899 0.000001000.00000 108 D31 0.08548 -0.10050 0.000001000.00000 109 D32 0.09968 -0.10336 0.000001000.00000 110 D33 0.10276 -0.11858 0.000001000.00000 111 D34 -0.06720 0.01943 0.000001000.00000 112 D35 -0.05299 0.01658 0.000001000.00000 113 D36 -0.04992 0.00136 0.000001000.00000 114 D37 0.01850 -0.05138 0.000001000.00000 115 D38 0.03271 -0.05423 0.000001000.00000 116 D39 0.03578 -0.06945 0.000001000.00000 117 D40 0.00311 -0.04559 0.000001000.00000 118 D41 -0.00559 -0.02694 0.000001000.00000 119 D42 0.01411 -0.01387 0.000001000.00000 120 D43 0.00993 -0.02667 0.000001000.00000 121 D44 0.00122 -0.00801 0.000001000.00000 122 D45 0.02093 0.00505 0.000001000.00000 123 D46 -0.00562 -0.01819 0.000001000.00000 124 D47 -0.01433 0.00046 0.000001000.00000 125 D48 0.00538 0.01353 0.000001000.00000 126 D49 0.01096 0.00626 0.000001000.00000 127 D50 -0.04902 0.01839 0.000001000.00000 128 D51 0.06534 -0.01673 0.000001000.00000 129 D52 0.00536 -0.00459 0.000001000.00000 130 D53 0.05524 -0.04118 0.000001000.00000 131 D54 0.04646 -0.02825 0.000001000.00000 132 D55 0.03578 -0.01798 0.000001000.00000 133 D56 0.00904 0.01667 0.000001000.00000 134 D57 0.00626 0.03763 0.000001000.00000 135 D58 -0.00591 0.04466 0.000001000.00000 136 D59 0.02195 -0.01593 0.000001000.00000 137 D60 0.01917 0.00504 0.000001000.00000 138 D61 0.00700 0.01206 0.000001000.00000 139 D62 0.00911 -0.00646 0.000001000.00000 140 D63 0.00633 0.01450 0.000001000.00000 141 D64 -0.00584 0.02153 0.000001000.00000 142 D65 0.07106 -0.03254 0.000001000.00000 143 D66 -0.05215 0.03747 0.000001000.00000 144 D67 -0.02416 -0.02075 0.000001000.00000 145 D68 -0.19466 0.09271 0.000001000.00000 146 D69 -0.04635 0.08250 0.000001000.00000 147 D70 -0.01836 0.02428 0.000001000.00000 148 D71 -0.18886 0.13774 0.000001000.00000 149 D72 0.03893 0.03375 0.000001000.00000 150 D73 0.03388 -0.00625 0.000001000.00000 151 D74 -0.00166 0.02893 0.000001000.00000 152 D75 0.04924 -0.08740 0.000001000.00000 153 D76 -0.11955 0.02269 0.000001000.00000 154 D77 -0.05156 0.11840 0.000001000.00000 155 D78 -0.00066 0.00207 0.000001000.00000 156 D79 -0.16945 0.11216 0.000001000.00000 157 D80 0.11651 -0.01751 0.000001000.00000 158 D81 0.16741 -0.13383 0.000001000.00000 159 D82 -0.00139 -0.02375 0.000001000.00000 160 D83 0.09956 -0.13012 0.000001000.00000 161 D84 -0.09044 0.01397 0.000001000.00000 162 D85 0.05883 -0.02744 0.000001000.00000 163 D86 0.05461 -0.06940 0.000001000.00000 164 D87 0.02526 0.01789 0.000001000.00000 165 D88 0.02104 -0.02406 0.000001000.00000 166 D89 0.19994 -0.07871 0.000001000.00000 167 D90 0.19573 -0.12066 0.000001000.00000 168 D91 -0.03921 -0.03420 0.000001000.00000 169 D92 -0.03551 0.00316 0.000001000.00000 RFO step: Lambda0=9.351215408D-06 Lambda=-2.59168366D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07048599 RMS(Int)= 0.00291163 Iteration 2 RMS(Cart)= 0.00371133 RMS(Int)= 0.00103451 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00103449 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63063 0.00079 0.00000 0.01189 0.01239 2.64302 R2 2.05536 -0.00008 0.00000 0.00034 0.00034 2.05570 R3 2.86599 -0.00016 0.00000 -0.00251 -0.00290 2.86309 R4 4.23468 0.00060 0.00000 -0.03681 -0.03681 4.19788 R5 2.62835 0.00068 0.00000 0.00449 0.00463 2.63298 R6 2.05498 0.00006 0.00000 0.00013 0.00013 2.05511 R7 2.85828 0.00096 0.00000 0.01411 0.01407 2.87236 R8 4.29537 0.00010 0.00000 0.12752 0.12567 4.42104 R9 2.64940 -0.00022 0.00000 -0.00112 -0.00046 2.64893 R10 2.05366 -0.00008 0.00000 -0.00018 -0.00018 2.05349 R11 2.05335 0.00001 0.00000 0.00041 0.00041 2.05375 R12 2.07000 -0.00017 0.00000 -0.00537 -0.00534 2.06466 R13 2.07504 0.00003 0.00000 0.00042 0.00042 2.07546 R14 2.94416 -0.00022 0.00000 0.00423 0.00410 2.94826 R15 4.39638 0.00031 0.00000 -0.04400 -0.04266 4.35372 R16 2.07482 0.00003 0.00000 -0.00038 -0.00038 2.07444 R17 2.06941 -0.00004 0.00000 0.00088 0.00088 2.07029 R18 2.79362 0.00024 0.00000 -0.01073 -0.01037 2.78325 R19 2.64815 -0.00021 0.00000 0.01073 0.01029 2.65843 R20 2.27097 0.00007 0.00000 -0.00016 -0.00016 2.27081 R21 2.64028 -0.00106 0.00000 -0.02995 -0.02973 2.61054 R22 2.04020 0.00131 0.00000 0.01732 0.01815 2.05835 R23 2.79536 0.00052 0.00000 0.02311 0.02319 2.81855 R24 2.04427 -0.00009 0.00000 0.00031 0.00031 2.04458 R25 2.64434 -0.00017 0.00000 -0.02043 -0.02115 2.62318 R26 2.27142 -0.00033 0.00000 -0.00332 -0.00332 2.26809 A1 2.07704 -0.00010 0.00000 -0.01767 -0.01788 2.05917 A2 2.08312 0.00000 0.00000 0.00472 0.00487 2.08799 A3 1.73924 -0.00013 0.00000 -0.01388 -0.01310 1.72614 A4 2.03107 0.00004 0.00000 0.00733 0.00751 2.03858 A5 1.72342 -0.00003 0.00000 -0.00446 -0.00375 1.71967 A6 1.65045 0.00031 0.00000 0.03242 0.02997 1.68042 A7 2.07554 0.00007 0.00000 0.00334 0.00321 2.07875 A8 2.09553 -0.00022 0.00000 -0.01018 -0.01039 2.08514 A9 1.72208 0.00014 0.00000 -0.00524 -0.00450 1.71758 A10 2.03476 0.00003 0.00000 0.01418 0.01472 2.04948 A11 1.72165 0.00010 0.00000 -0.00329 -0.00276 1.71889 A12 1.63619 0.00006 0.00000 -0.00915 -0.01139 1.62480 A13 2.06953 -0.00030 0.00000 -0.00153 -0.00212 2.06741 A14 2.09485 0.00011 0.00000 0.00274 0.00282 2.09767 A15 2.09015 0.00017 0.00000 0.00472 0.00478 2.09493 A16 2.06496 0.00015 0.00000 0.00342 0.00325 2.06821 A17 2.09713 -0.00002 0.00000 -0.00242 -0.00223 2.09490 A18 2.09097 -0.00011 0.00000 -0.00164 -0.00173 2.08924 A19 1.92466 0.00000 0.00000 0.00511 0.00538 1.93004 A20 1.87179 0.00000 0.00000 -0.00450 -0.00453 1.86725 A21 1.96605 0.00009 0.00000 0.00218 0.00207 1.96812 A22 1.84432 -0.00002 0.00000 -0.00054 0.00055 1.84487 A23 1.94365 -0.00013 0.00000 -0.00650 -0.00780 1.93585 A24 1.90786 0.00006 0.00000 0.00416 0.00439 1.91225 A25 1.77671 0.00009 0.00000 -0.02432 -0.02879 1.74792 A26 1.96809 -0.00007 0.00000 -0.00011 -0.00129 1.96680 A27 1.86569 0.00003 0.00000 0.00575 0.00649 1.87219 A28 1.92897 0.00013 0.00000 0.00118 0.00111 1.93008 A29 1.90674 0.00016 0.00000 0.00779 0.00819 1.91493 A30 1.94238 -0.00020 0.00000 -0.01009 -0.00980 1.93258 A31 1.84614 -0.00004 0.00000 -0.00392 -0.00409 1.84206 A32 1.87410 0.00025 0.00000 -0.00241 -0.00192 1.87217 A33 2.28479 -0.00018 0.00000 0.00481 0.00452 2.28931 A34 2.12421 -0.00006 0.00000 -0.00222 -0.00251 2.12170 A35 1.69922 0.00035 0.00000 -0.04518 -0.04262 1.65660 A36 1.86300 0.00029 0.00000 -0.00602 -0.00842 1.85458 A37 1.56848 -0.00023 0.00000 -0.04123 -0.04115 1.52733 A38 1.87682 0.00000 0.00000 0.01092 0.01021 1.88703 A39 2.09744 0.00005 0.00000 0.03635 0.03330 2.13074 A40 2.21371 -0.00021 0.00000 -0.00328 -0.00432 2.20939 A41 1.87683 -0.00005 0.00000 0.01061 0.00730 1.88413 A42 1.69461 0.00061 0.00000 0.05505 0.05685 1.75146 A43 1.57288 -0.00014 0.00000 -0.01406 -0.01267 1.56021 A44 1.87484 -0.00001 0.00000 -0.00741 -0.00716 1.86767 A45 2.20709 0.00009 0.00000 0.00130 0.00098 2.20807 A46 2.09947 -0.00026 0.00000 -0.01628 -0.01728 2.08219 A47 1.87478 0.00012 0.00000 0.00222 0.00228 1.87706 A48 2.28164 0.00006 0.00000 -0.00869 -0.00881 2.27283 A49 2.12671 -0.00019 0.00000 0.00623 0.00604 2.13275 A50 1.90909 -0.00037 0.00000 -0.00593 -0.00596 1.90312 A51 1.79310 0.00001 0.00000 0.11110 0.10825 1.90135 D1 -2.97569 0.00017 0.00000 -0.00408 -0.00386 -2.97956 D2 -0.09577 0.00021 0.00000 -0.00700 -0.00711 -0.10289 D3 0.62930 0.00031 0.00000 0.00730 0.00695 0.63625 D4 -2.77396 0.00034 0.00000 0.00438 0.00370 -2.77026 D5 -1.13087 0.00002 0.00000 -0.02392 -0.02189 -1.15276 D6 1.74905 0.00005 0.00000 -0.02684 -0.02514 1.72391 D7 -0.61094 -0.00026 0.00000 0.04752 0.04733 -0.56361 D8 1.48472 -0.00009 0.00000 0.06088 0.06104 1.54576 D9 -2.79741 -0.00005 0.00000 0.06001 0.06036 -2.73705 D10 2.98218 -0.00010 0.00000 0.06507 0.06459 3.04676 D11 -1.20535 0.00008 0.00000 0.07843 0.07829 -1.12706 D12 0.79570 0.00012 0.00000 0.07756 0.07761 0.87332 D13 1.20001 -0.00023 0.00000 0.05174 0.05129 1.25129 D14 -2.98752 -0.00005 0.00000 0.06510 0.06499 -2.92253 D15 -0.98647 -0.00001 0.00000 0.06424 0.06431 -0.92215 D16 0.97122 0.00012 0.00000 0.10837 0.10867 1.07988 D17 -0.96325 -0.00009 0.00000 0.09246 0.09142 -0.87183 D18 -3.06754 0.00014 0.00000 0.10677 0.10640 -2.96113 D19 3.09332 -0.00004 0.00000 0.08448 0.08525 -3.10462 D20 1.15885 -0.00024 0.00000 0.06857 0.06800 1.22685 D21 -0.94543 -0.00001 0.00000 0.08289 0.08298 -0.86245 D22 -1.13755 0.00006 0.00000 0.09822 0.09894 -1.03862 D23 -3.07202 -0.00014 0.00000 0.08231 0.08169 -2.99033 D24 1.10688 0.00009 0.00000 0.09663 0.09667 1.20355 D25 2.96033 0.00001 0.00000 -0.02110 -0.02181 2.93852 D26 0.07414 0.00006 0.00000 -0.04770 -0.04771 0.02643 D27 -0.60749 -0.00031 0.00000 0.00156 0.00189 -0.60561 D28 2.78951 -0.00025 0.00000 -0.02504 -0.02402 2.76549 D29 1.12868 -0.00021 0.00000 -0.01502 -0.01675 1.11193 D30 -1.75751 -0.00016 0.00000 -0.04162 -0.04266 -1.80016 D31 2.74334 0.00026 0.00000 0.04924 0.04719 2.79054 D32 -1.53979 0.00024 0.00000 0.04874 0.04809 -1.49170 D33 0.56007 0.00036 0.00000 0.05223 0.05177 0.61184 D34 -0.81486 -0.00004 0.00000 0.06900 0.06791 -0.74695 D35 1.18519 -0.00006 0.00000 0.06850 0.06881 1.25400 D36 -2.99813 0.00007 0.00000 0.07198 0.07248 -2.92565 D37 0.95850 0.00011 0.00000 0.06289 0.06112 1.01962 D38 2.95855 0.00009 0.00000 0.06239 0.06202 3.02057 D39 -1.22477 0.00021 0.00000 0.06587 0.06570 -1.15908 D40 0.94038 0.00024 0.00000 0.09475 0.09478 1.03516 D41 -0.99448 0.00004 0.00000 0.10131 0.10102 -0.89345 D42 3.04230 0.00028 0.00000 0.12207 0.12209 -3.11879 D43 -1.17489 0.00011 0.00000 0.09356 0.09337 -1.08152 D44 -3.10974 -0.00009 0.00000 0.10012 0.09961 -3.01013 D45 0.92704 0.00015 0.00000 0.12088 0.12067 1.04771 D46 3.05549 0.00005 0.00000 0.08144 0.08103 3.13653 D47 1.12064 -0.00015 0.00000 0.08800 0.08728 1.20792 D48 -1.12576 0.00009 0.00000 0.10876 0.10834 -1.01742 D49 -0.00557 0.00014 0.00000 -0.02799 -0.02749 -0.03306 D50 -2.88644 0.00009 0.00000 -0.02496 -0.02417 -2.91061 D51 2.88132 0.00008 0.00000 -0.00175 -0.00192 2.87940 D52 0.00045 0.00003 0.00000 0.00128 0.00140 0.00185 D53 -0.61765 0.00016 0.00000 -0.10032 -0.09999 -0.71764 D54 -2.63503 0.00017 0.00000 -0.09724 -0.09761 -2.73264 D55 1.57834 0.00018 0.00000 -0.09844 -0.09905 1.47929 D56 0.03079 -0.00001 0.00000 -0.06982 -0.06933 -0.03855 D57 -2.04109 -0.00011 0.00000 -0.08217 -0.08221 -2.12330 D58 2.20996 -0.00005 0.00000 -0.07623 -0.07643 2.13353 D59 -2.14209 0.00002 0.00000 -0.07321 -0.07198 -2.21407 D60 2.06921 -0.00008 0.00000 -0.08556 -0.08485 1.98436 D61 0.03708 -0.00001 0.00000 -0.07962 -0.07908 -0.04200 D62 2.10977 0.00008 0.00000 -0.07128 -0.07075 2.03902 D63 0.03789 -0.00002 0.00000 -0.08363 -0.08363 -0.04574 D64 -1.99424 0.00005 0.00000 -0.07769 -0.07785 -2.07209 D65 -0.33802 -0.00005 0.00000 0.13622 0.13971 -0.19831 D66 -1.83717 -0.00035 0.00000 0.03200 0.03349 -1.80368 D67 0.08630 0.00010 0.00000 0.01092 0.01059 0.09689 D68 2.80278 -0.00029 0.00000 0.10073 0.10349 2.90626 D69 1.28967 -0.00007 0.00000 0.04619 0.04684 1.33650 D70 -3.07005 0.00038 0.00000 0.02510 0.02394 -3.04611 D71 -0.35357 -0.00001 0.00000 0.11492 0.11683 -0.23673 D72 -0.15730 -0.00008 0.00000 -0.01495 -0.01417 -0.17147 D73 2.99740 -0.00033 0.00000 -0.02763 -0.02604 2.97136 D74 0.01388 -0.00021 0.00000 -0.11515 -0.11477 -0.10089 D75 1.82177 0.00046 0.00000 -0.05211 -0.05069 1.77108 D76 -1.79530 -0.00002 0.00000 -0.10582 -0.10437 -1.89967 D77 -1.79444 -0.00071 0.00000 -0.06647 -0.06776 -1.86220 D78 0.01345 -0.00005 0.00000 -0.00344 -0.00368 0.00977 D79 2.67956 -0.00053 0.00000 -0.05715 -0.05735 2.62221 D80 1.80886 -0.00037 0.00000 -0.17693 -0.17813 1.63074 D81 -2.66644 0.00029 0.00000 -0.11389 -0.11405 -2.78049 D82 -0.00033 -0.00019 0.00000 -0.16760 -0.16772 -0.16805 D83 2.37019 0.00039 0.00000 -0.14859 -0.15084 2.21935 D84 -1.28506 -0.00001 0.00000 -0.03333 -0.03353 -1.31859 D85 1.82731 0.00016 0.00000 0.02408 0.02235 1.84966 D86 -1.30284 0.00008 0.00000 0.04799 0.04632 -1.25652 D87 -0.10880 -0.00002 0.00000 -0.00660 -0.00596 -0.11476 D88 3.04424 -0.00010 0.00000 0.01731 0.01800 3.06224 D89 -2.80988 0.00032 0.00000 0.03764 0.03744 -2.77245 D90 0.34315 0.00024 0.00000 0.06155 0.06141 0.40456 D91 0.16557 0.00004 0.00000 0.01283 0.01187 0.17744 D92 -2.98623 0.00011 0.00000 -0.00862 -0.00987 -2.99610 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.324512 0.001800 NO RMS Displacement 0.070268 0.001200 NO Predicted change in Energy=-9.785517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390101 1.365504 0.073216 2 6 0 -1.349818 -1.349256 0.388186 3 6 0 -1.105834 -0.549584 1.502778 4 6 0 -1.146458 0.842947 1.347470 5 1 0 -1.268294 2.436838 -0.070948 6 1 0 -1.136373 -2.414147 0.444246 7 1 0 -0.684609 -0.984068 2.405341 8 1 0 -0.753646 1.484037 2.132222 9 6 0 -2.355265 -0.890735 -0.655457 10 1 0 -2.186819 -1.406524 -1.603770 11 1 0 -3.346014 -1.216903 -0.311559 12 6 0 -2.354879 0.656569 -0.855272 13 1 0 -3.356639 1.056566 -0.651504 14 1 0 -2.143292 0.912682 -1.899239 15 6 0 1.493462 -1.120769 0.077208 16 6 0 0.484783 -0.697275 -0.908920 17 6 0 0.466285 0.683722 -0.938570 18 6 0 1.491614 1.154857 0.036798 19 8 0 1.969559 0.040530 0.712625 20 1 0 0.115380 -1.368311 -1.683311 21 1 0 0.218161 1.306128 -1.788070 22 8 0 1.906269 -2.211162 0.368107 23 8 0 1.869699 2.265961 0.287871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733267 0.000000 3 C 2.406661 1.393312 0.000000 4 C 1.398624 2.401528 1.401755 0.000000 5 H 1.087832 3.814703 3.379605 2.137110 0.000000 6 H 3.806285 1.087518 2.144299 3.380027 4.880050 7 H 3.384820 2.155175 1.086658 2.161106 4.263249 8 H 2.158386 3.380034 2.157742 1.086799 2.454924 9 C 2.559906 1.519985 2.517030 2.911801 3.549071 10 H 3.336343 2.161421 3.399046 3.853867 4.238475 11 H 3.262280 2.119424 2.958977 3.439972 4.210064 12 C 1.515082 2.565087 2.928365 2.519343 2.228271 13 H 2.118474 3.300949 3.505250 2.987714 2.569705 14 H 2.159380 3.313349 3.845551 3.397008 2.536005 15 C 3.807427 2.869347 3.019079 3.526886 4.506197 16 C 2.955476 2.339514 2.892778 3.181907 3.687566 17 C 2.221420 3.031751 3.154803 2.802191 2.614374 18 C 2.889633 3.803655 3.435252 2.962190 3.045025 19 O 3.667658 3.613175 3.229647 3.279705 4.103654 20 H 3.581285 2.537375 3.508966 3.958223 4.358145 21 H 2.460573 3.774350 4.003288 3.450845 2.537038 22 O 4.872941 3.368292 3.622303 4.427852 5.645753 23 O 3.388687 4.842019 4.272832 3.499274 3.163060 6 7 8 9 10 6 H 0.000000 7 H 2.468827 0.000000 8 H 4.265159 2.484129 0.000000 9 C 2.239605 3.488307 3.996984 0.000000 10 H 2.512591 4.302101 4.936291 1.092570 0.000000 11 H 2.624338 3.810359 4.470740 1.098288 1.746281 12 C 3.550043 4.014111 3.489093 1.560153 2.201102 13 H 4.263344 4.544033 3.835028 2.189691 2.888270 14 H 4.192088 4.924919 4.302353 2.200963 2.338358 15 C 2.953569 3.191062 4.007192 3.924590 4.056083 16 C 2.721554 3.526195 3.942129 2.857891 2.850142 17 C 3.751998 3.909964 3.399780 3.243488 3.442468 18 C 4.450856 3.862763 3.088746 4.411591 4.773155 19 O 3.967906 3.310543 3.393349 4.630659 4.973443 20 H 2.680888 4.183862 4.842457 2.718207 2.303890 21 H 4.545156 4.862580 4.042864 3.568128 3.629929 22 O 3.050355 3.516920 4.882801 4.577322 4.614012 23 O 5.564560 4.644443 3.300754 5.357697 5.789714 11 12 13 14 15 11 H 0.000000 12 C 2.188120 0.000000 13 H 2.298768 1.097744 0.000000 14 H 2.915888 1.095550 1.746355 0.000000 15 C 4.856018 4.340297 5.366124 4.611642 0.000000 16 C 3.911759 3.146339 4.230691 3.237201 1.472830 17 C 4.305711 2.822524 3.851775 2.790197 2.311512 18 C 5.399004 3.979898 4.897854 4.125461 2.275986 19 O 5.557464 4.640966 5.591204 4.949548 1.406783 20 H 3.726376 3.299692 4.358849 3.217320 2.249403 21 H 4.609676 2.812930 3.759423 2.396585 3.315944 22 O 5.388597 5.279954 6.278204 5.594479 1.201660 23 O 6.300263 4.663043 5.446069 4.766435 3.414070 16 17 18 19 20 16 C 0.000000 17 C 1.381440 0.000000 18 C 2.310517 1.491513 0.000000 19 O 2.319122 2.323784 1.388128 0.000000 20 H 1.089233 2.211021 3.349503 3.341156 0.000000 21 H 2.204000 1.081945 2.230405 3.304937 2.678462 22 O 2.437883 3.487307 3.407608 2.278775 2.850614 23 O 3.482969 2.444833 1.200224 2.267803 4.491228 21 22 23 21 H 0.000000 22 O 4.457593 0.000000 23 O 2.821061 4.477991 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 -1.315602 -1.381308 -0.180318 2 6 0 -1.305373 1.342069 -0.412406 3 6 0 -0.914735 0.582184 -1.512993 4 6 0 -0.939079 -0.814995 -1.402476 5 1 0 -1.185197 -2.453763 -0.052992 6 1 0 -1.112904 2.412419 -0.413456 7 1 0 -0.402701 1.052830 -2.347942 8 1 0 -0.442658 -1.423383 -2.153850 9 6 0 -2.413261 0.830831 0.494003 10 1 0 -2.368213 1.320769 1.469524 11 1 0 -3.365261 1.146523 0.046488 12 6 0 -2.398256 -0.721516 0.649147 13 1 0 -3.359687 -1.136009 0.319164 14 1 0 -2.302608 -1.004973 1.703061 15 6 0 1.487604 1.163848 0.220579 16 6 0 0.382303 0.689306 1.070489 17 6 0 0.394176 -0.692036 1.059146 18 6 0 1.536578 -1.111487 0.196831 19 8 0 2.062145 0.032784 -0.387397 20 1 0 -0.090407 1.328427 1.815136 21 1 0 0.064747 -1.345221 1.856285 22 8 0 1.904568 2.271052 0.010272 23 8 0 1.968133 -2.206211 -0.039554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251295 0.8458825 0.6470235 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2171299714 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.34D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.019752 -0.001208 -0.000045 Ang= 2.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682525176 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636815 0.000639398 0.007258180 2 6 -0.001877529 0.003843100 0.002949171 3 6 -0.001858981 -0.004845534 -0.004116306 4 6 -0.001107624 0.002757113 -0.003956779 5 1 -0.000374027 -0.000142105 -0.000891732 6 1 -0.000922317 0.000061973 -0.000387576 7 1 0.000745487 0.000180131 -0.000291998 8 1 -0.000072164 0.000208573 -0.000363751 9 6 0.002245188 0.000260315 0.002830906 10 1 0.000169022 -0.000995298 -0.001216135 11 1 0.000102600 0.000247668 0.000217699 12 6 0.001497969 -0.001402716 -0.000728044 13 1 0.000104875 -0.000469004 0.000512961 14 1 0.000301073 0.000586775 0.000017127 15 6 0.000114476 -0.002463145 -0.000199552 16 6 -0.004992998 -0.010930775 -0.003552525 17 6 0.003687393 0.009387067 -0.000107042 18 6 -0.006230520 0.000527662 -0.001516514 19 8 0.001686333 -0.002808426 -0.000605636 20 1 0.005349295 0.002316698 0.003911759 21 1 -0.000946988 0.000043512 -0.000171095 22 8 0.000050299 0.000146784 0.000478054 23 8 0.001692320 0.002850233 -0.000071172 ------------------------------------------------------------------- Cartesian Forces: Max 0.010930775 RMS 0.002828189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008139199 RMS 0.001210013 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03217 -0.00030 0.00112 0.00936 0.01218 Eigenvalues --- 0.01289 0.01305 0.01674 0.01716 0.02244 Eigenvalues --- 0.02286 0.02532 0.02685 0.02909 0.03438 Eigenvalues --- 0.03514 0.03626 0.03864 0.03987 0.04044 Eigenvalues --- 0.04397 0.04679 0.05097 0.05797 0.06195 Eigenvalues --- 0.06570 0.06674 0.07358 0.08196 0.08728 Eigenvalues --- 0.10028 0.10477 0.11821 0.12359 0.13142 Eigenvalues --- 0.14058 0.16403 0.17330 0.18636 0.20730 Eigenvalues --- 0.21439 0.22565 0.23133 0.26097 0.26586 Eigenvalues --- 0.27254 0.28740 0.30590 0.30857 0.31993 Eigenvalues --- 0.32320 0.33273 0.33861 0.34099 0.34235 Eigenvalues --- 0.34804 0.34910 0.36350 0.36449 0.45278 Eigenvalues --- 0.52431 0.92935 0.943811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D81 D83 1 0.56911 0.53599 0.15440 -0.14208 -0.13774 D28 D4 D33 R15 D90 1 0.12857 -0.12627 -0.11922 0.11902 -0.11661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04804 -0.08630 0.00141 -0.03217 2 R2 0.00221 0.00097 0.00010 -0.00030 3 R3 0.02106 -0.00435 -0.00069 0.00112 4 R4 -0.41425 0.56911 0.00057 0.00936 5 R5 0.05386 -0.08627 0.00105 0.01218 6 R6 0.00234 0.00111 0.00018 0.01289 7 R7 0.01981 -0.03118 0.00060 0.01305 8 R8 -0.48836 0.53599 0.00104 0.01674 9 R9 -0.04088 0.07260 0.00012 0.01716 10 R10 -0.00024 0.00077 0.00009 0.02244 11 R11 -0.00030 -0.00001 -0.00053 0.02286 12 R12 -0.00041 -0.00155 -0.00023 0.02532 13 R13 -0.00208 0.00063 -0.00014 0.02685 14 R14 0.00547 0.00662 -0.00031 0.02909 15 R15 0.08748 0.11902 -0.00012 0.03438 16 R16 -0.00157 -0.00075 0.00055 0.03514 17 R17 0.00023 0.00197 -0.00146 0.03626 18 R18 0.01727 -0.02327 -0.00066 0.03864 19 R19 -0.00039 0.01061 0.00057 0.03987 20 R20 -0.00171 0.00024 0.00027 0.04044 21 R21 0.06869 -0.10089 -0.00100 0.04397 22 R22 0.00827 -0.01505 0.00134 0.04679 23 R23 0.01197 -0.02284 -0.00044 0.05097 24 R24 0.00635 -0.00144 0.00091 0.05797 25 R25 0.00887 0.00958 -0.00186 0.06195 26 R26 -0.00112 -0.00079 0.00017 0.06570 27 A1 -0.02079 0.00029 -0.00006 0.06674 28 A2 -0.01890 0.03859 0.00028 0.07358 29 A3 0.00501 -0.01987 0.00143 0.08196 30 A4 -0.01966 0.00910 -0.00041 0.08728 31 A5 0.04958 -0.00992 -0.00025 0.10028 32 A6 0.07416 -0.07339 0.00070 0.10477 33 A7 -0.02305 -0.00190 -0.00011 0.11821 34 A8 -0.02278 0.04031 0.00118 0.12359 35 A9 0.02044 -0.01620 -0.00098 0.13142 36 A10 -0.00763 0.00558 0.00038 0.14058 37 A11 0.03809 -0.03776 -0.00263 0.16403 38 A12 0.07779 -0.05698 -0.00122 0.17330 39 A13 -0.01723 0.02183 -0.00129 0.18636 40 A14 0.00672 0.00135 -0.00426 0.20730 41 A15 0.01956 -0.02713 0.00056 0.21439 42 A16 -0.02070 0.00316 -0.00019 0.22565 43 A17 0.01152 0.00874 -0.00064 0.23133 44 A18 0.02222 -0.01382 0.00034 0.26097 45 A19 0.00207 0.02225 -0.00267 0.26586 46 A20 0.00324 -0.02011 -0.00738 0.27254 47 A21 -0.01502 0.01222 -0.00338 0.28740 48 A22 0.00823 -0.00176 -0.00904 0.30590 49 A23 -0.00293 -0.00769 -0.00049 0.30857 50 A24 0.00631 -0.00665 0.00287 0.31993 51 A25 -0.05585 0.08102 0.00078 0.32320 52 A26 -0.02307 0.00893 0.00002 0.33273 53 A27 0.00966 -0.01528 0.00000 0.33861 54 A28 -0.00119 0.00987 -0.00004 0.34099 55 A29 0.00283 -0.01283 0.00094 0.34235 56 A30 0.00931 0.01148 -0.00022 0.34804 57 A31 0.00436 -0.00429 -0.00040 0.34910 58 A32 0.00465 -0.01190 -0.00055 0.36350 59 A33 -0.00716 0.00430 0.00040 0.36449 60 A34 0.00251 0.00766 0.00272 0.45278 61 A35 0.04381 -0.07144 0.00331 0.52431 62 A36 0.01485 -0.03345 -0.00178 0.92935 63 A37 0.10623 -0.02082 0.00312 0.94381 64 A38 -0.00705 0.01241 0.000001000.00000 65 A39 -0.00250 0.03281 0.000001000.00000 66 A40 -0.05122 -0.00048 0.000001000.00000 67 A41 0.01627 -0.00814 0.000001000.00000 68 A42 0.02750 -0.10602 0.000001000.00000 69 A43 0.09823 0.00672 0.000001000.00000 70 A44 -0.01117 0.03475 0.000001000.00000 71 A45 -0.06148 0.00139 0.000001000.00000 72 A46 -0.00456 0.01500 0.000001000.00000 73 A47 0.00732 -0.02546 0.000001000.00000 74 A48 -0.00553 0.00819 0.000001000.00000 75 A49 -0.00151 0.01864 0.000001000.00000 76 A50 0.01429 -0.00324 0.000001000.00000 77 A51 -0.09905 0.01170 0.000001000.00000 78 D1 -0.03407 -0.00460 0.000001000.00000 79 D2 0.02412 -0.01478 0.000001000.00000 80 D3 0.10633 -0.11609 0.000001000.00000 81 D4 0.16453 -0.12627 0.000001000.00000 82 D5 0.02073 -0.02787 0.000001000.00000 83 D6 0.07892 -0.03805 0.000001000.00000 84 D7 -0.12208 0.09023 0.000001000.00000 85 D8 -0.12618 0.06945 0.000001000.00000 86 D9 -0.11625 0.06095 0.000001000.00000 87 D10 0.01701 -0.01752 0.000001000.00000 88 D11 0.01291 -0.03830 0.000001000.00000 89 D12 0.02284 -0.04680 0.000001000.00000 90 D13 -0.07549 0.03162 0.000001000.00000 91 D14 -0.07959 0.01084 0.000001000.00000 92 D15 -0.06966 0.00234 0.000001000.00000 93 D16 -0.01325 -0.00356 0.000001000.00000 94 D17 -0.01788 0.00560 0.000001000.00000 95 D18 -0.03581 -0.00132 0.000001000.00000 96 D19 -0.02035 -0.01119 0.000001000.00000 97 D20 -0.02497 -0.00203 0.000001000.00000 98 D21 -0.04291 -0.00895 0.000001000.00000 99 D22 -0.01336 -0.02071 0.000001000.00000 100 D23 -0.01799 -0.01155 0.000001000.00000 101 D24 -0.03592 -0.01847 0.000001000.00000 102 D25 0.03610 -0.01642 0.000001000.00000 103 D26 -0.01056 0.00640 0.000001000.00000 104 D27 -0.11262 0.10574 0.000001000.00000 105 D28 -0.15927 0.12857 0.000001000.00000 106 D29 -0.01463 0.03874 0.000001000.00000 107 D30 -0.06128 0.06157 0.000001000.00000 108 D31 0.07145 -0.10301 0.000001000.00000 109 D32 0.08402 -0.10490 0.000001000.00000 110 D33 0.08497 -0.11922 0.000001000.00000 111 D34 -0.07824 0.01527 0.000001000.00000 112 D35 -0.06567 0.01337 0.000001000.00000 113 D36 -0.06472 -0.00095 0.000001000.00000 114 D37 0.00588 -0.05756 0.000001000.00000 115 D38 0.01845 -0.05946 0.000001000.00000 116 D39 0.01940 -0.07377 0.000001000.00000 117 D40 -0.02109 -0.02819 0.000001000.00000 118 D41 -0.03164 -0.01010 0.000001000.00000 119 D42 -0.01561 0.00302 0.000001000.00000 120 D43 -0.01245 -0.01198 0.000001000.00000 121 D44 -0.02300 0.00612 0.000001000.00000 122 D45 -0.00697 0.01923 0.000001000.00000 123 D46 -0.02551 -0.00100 0.000001000.00000 124 D47 -0.03607 0.01710 0.000001000.00000 125 D48 -0.02003 0.03021 0.000001000.00000 126 D49 0.01688 0.01089 0.000001000.00000 127 D50 -0.03949 0.01754 0.000001000.00000 128 D51 0.06173 -0.00805 0.000001000.00000 129 D52 0.00537 -0.00141 0.000001000.00000 130 D53 0.07956 -0.04695 0.000001000.00000 131 D54 0.07022 -0.03326 0.000001000.00000 132 D55 0.05938 -0.02020 0.000001000.00000 133 D56 0.02635 0.01815 0.000001000.00000 134 D57 0.02716 0.04041 0.000001000.00000 135 D58 0.01472 0.04659 0.000001000.00000 136 D59 0.03722 -0.01451 0.000001000.00000 137 D60 0.03803 0.00775 0.000001000.00000 138 D61 0.02559 0.01393 0.000001000.00000 139 D62 0.02510 -0.00386 0.000001000.00000 140 D63 0.02591 0.01841 0.000001000.00000 141 D64 0.01347 0.02458 0.000001000.00000 142 D65 0.02705 -0.01704 0.000001000.00000 143 D66 -0.05518 0.04115 0.000001000.00000 144 D67 -0.02426 -0.01898 0.000001000.00000 145 D68 -0.20815 0.10772 0.000001000.00000 146 D69 -0.05219 0.08784 0.000001000.00000 147 D70 -0.02127 0.02770 0.000001000.00000 148 D71 -0.20516 0.15440 0.000001000.00000 149 D72 0.03872 0.03292 0.000001000.00000 150 D73 0.03609 -0.00832 0.000001000.00000 151 D74 0.01885 0.02057 0.000001000.00000 152 D75 0.05199 -0.08781 0.000001000.00000 153 D76 -0.09560 0.01765 0.000001000.00000 154 D77 -0.03311 0.10858 0.000001000.00000 155 D78 0.00003 0.00020 0.000001000.00000 156 D79 -0.14757 0.10566 0.000001000.00000 157 D80 0.14890 -0.03370 0.000001000.00000 158 D81 0.18204 -0.14208 0.000001000.00000 159 D82 0.03444 -0.03662 0.000001000.00000 160 D83 0.12299 -0.13774 0.000001000.00000 161 D84 -0.08512 0.01779 0.000001000.00000 162 D85 0.05021 -0.02113 0.000001000.00000 163 D86 0.04074 -0.06649 0.000001000.00000 164 D87 0.02483 0.01965 0.000001000.00000 165 D88 0.01535 -0.02571 0.000001000.00000 166 D89 0.18006 -0.07125 0.000001000.00000 167 D90 0.17058 -0.11661 0.000001000.00000 168 D91 -0.03812 -0.03471 0.000001000.00000 169 D92 -0.02969 0.00606 0.000001000.00000 RFO step: Lambda0=6.154985640D-05 Lambda=-1.44331607D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.04599900 RMS(Int)= 0.00346258 Iteration 2 RMS(Cart)= 0.00325945 RMS(Int)= 0.00051663 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00051659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64302 -0.00465 0.00000 -0.00194 -0.00189 2.64113 R2 2.05570 -0.00006 0.00000 0.00042 0.00042 2.05612 R3 2.86309 -0.00024 0.00000 0.00425 0.00411 2.86720 R4 4.19788 0.00008 0.00000 0.05427 0.05446 4.25233 R5 2.63298 -0.00447 0.00000 0.00384 0.00386 2.63684 R6 2.05511 -0.00026 0.00000 -0.00021 -0.00021 2.05490 R7 2.87236 -0.00350 0.00000 -0.00529 -0.00475 2.86760 R8 4.42104 0.00051 0.00000 -0.07600 -0.07685 4.34419 R9 2.64893 0.00264 0.00000 -0.00154 -0.00146 2.64747 R10 2.05349 -0.00002 0.00000 0.00023 0.00023 2.05371 R11 2.05375 -0.00017 0.00000 -0.00022 -0.00022 2.05353 R12 2.06466 0.00146 0.00000 0.00047 0.00050 2.06516 R13 2.07546 -0.00010 0.00000 0.00006 0.00006 2.07552 R14 2.94826 0.00002 0.00000 -0.00366 -0.00375 2.94451 R15 4.35372 0.00011 0.00000 0.25126 0.25145 4.60517 R16 2.07444 -0.00017 0.00000 0.00011 0.00011 2.07455 R17 2.07029 0.00018 0.00000 -0.00060 -0.00060 2.06969 R18 2.78325 -0.00006 0.00000 0.00980 0.00997 2.79322 R19 2.65843 0.00064 0.00000 -0.00673 -0.00700 2.65143 R20 2.27081 0.00000 0.00000 0.00019 0.00019 2.27100 R21 2.61054 0.00814 0.00000 0.00268 0.00309 2.61363 R22 2.05835 -0.00591 0.00000 -0.00382 -0.00353 2.05482 R23 2.81855 -0.00299 0.00000 -0.01114 -0.01107 2.80748 R24 2.04458 0.00038 0.00000 -0.00064 -0.00064 2.04394 R25 2.62318 0.00403 0.00000 0.01158 0.01120 2.63438 R26 2.26809 0.00316 0.00000 0.00137 0.00137 2.26946 A1 2.05917 0.00079 0.00000 0.00881 0.00867 2.06784 A2 2.08799 -0.00093 0.00000 0.00408 0.00406 2.09204 A3 1.72614 0.00103 0.00000 0.00453 0.00457 1.73071 A4 2.03858 0.00024 0.00000 -0.00498 -0.00495 2.03363 A5 1.71967 -0.00029 0.00000 0.01060 0.01103 1.73070 A6 1.68042 -0.00099 0.00000 -0.03238 -0.03309 1.64733 A7 2.07875 0.00033 0.00000 -0.00088 -0.00113 2.07762 A8 2.08514 -0.00024 0.00000 -0.00460 -0.00482 2.08032 A9 1.71758 0.00070 0.00000 -0.01018 -0.01000 1.70758 A10 2.04948 -0.00012 0.00000 -0.00506 -0.00487 2.04461 A11 1.71889 -0.00045 0.00000 -0.00138 -0.00122 1.71767 A12 1.62480 -0.00019 0.00000 0.03870 0.03812 1.66291 A13 2.06741 0.00102 0.00000 0.00101 0.00095 2.06836 A14 2.09767 -0.00043 0.00000 -0.00063 -0.00066 2.09701 A15 2.09493 -0.00055 0.00000 -0.00271 -0.00277 2.09216 A16 2.06821 -0.00001 0.00000 -0.00104 -0.00108 2.06713 A17 2.09490 -0.00047 0.00000 -0.00061 -0.00054 2.09436 A18 2.08924 0.00054 0.00000 0.00114 0.00105 2.09029 A19 1.93004 -0.00041 0.00000 0.00540 0.00645 1.93648 A20 1.86725 -0.00006 0.00000 -0.00388 -0.00419 1.86306 A21 1.96812 0.00019 0.00000 -0.00146 -0.00162 1.96650 A22 1.84487 0.00014 0.00000 -0.00203 -0.00164 1.84323 A23 1.93585 0.00067 0.00000 0.00585 0.00450 1.94035 A24 1.91225 -0.00057 0.00000 -0.00445 -0.00405 1.90820 A25 1.74792 -0.00023 0.00000 -0.03989 -0.04077 1.70715 A26 1.96680 0.00058 0.00000 0.00200 0.00175 1.96855 A27 1.87219 -0.00022 0.00000 0.00186 0.00194 1.87413 A28 1.93008 -0.00051 0.00000 -0.00394 -0.00385 1.92623 A29 1.91493 -0.00085 0.00000 -0.00333 -0.00301 1.91192 A30 1.93258 0.00065 0.00000 0.00219 0.00203 1.93461 A31 1.84206 0.00027 0.00000 0.00111 0.00107 1.84313 A32 1.87217 -0.00124 0.00000 0.00123 0.00151 1.87368 A33 2.28931 0.00109 0.00000 -0.00338 -0.00353 2.28578 A34 2.12170 0.00015 0.00000 0.00214 0.00198 2.12368 A35 1.65660 0.00065 0.00000 0.02222 0.02355 1.68015 A36 1.85458 -0.00129 0.00000 0.01638 0.01493 1.86952 A37 1.52733 0.00087 0.00000 0.02894 0.02901 1.55634 A38 1.88703 0.00004 0.00000 -0.00676 -0.00713 1.87990 A39 2.13074 -0.00101 0.00000 -0.01586 -0.01768 2.11306 A40 2.20939 0.00082 0.00000 -0.00235 -0.00282 2.20657 A41 1.88413 -0.00052 0.00000 -0.00838 -0.00985 1.87428 A42 1.75146 -0.00017 0.00000 -0.04607 -0.04533 1.70613 A43 1.56021 0.00036 0.00000 0.01168 0.01240 1.57261 A44 1.86767 -0.00006 0.00000 0.00877 0.00878 1.87645 A45 2.20807 0.00006 0.00000 -0.00001 -0.00028 2.20778 A46 2.08219 0.00017 0.00000 0.01148 0.01096 2.09315 A47 1.87706 -0.00076 0.00000 -0.00382 -0.00369 1.87337 A48 2.27283 0.00036 0.00000 0.00633 0.00625 2.27908 A49 2.13275 0.00044 0.00000 -0.00218 -0.00228 2.13047 A50 1.90312 0.00220 0.00000 0.00259 0.00256 1.90568 A51 1.90135 -0.00005 0.00000 -0.07886 -0.07920 1.82215 D1 -2.97956 -0.00065 0.00000 0.00509 0.00533 -2.97422 D2 -0.10289 -0.00030 0.00000 0.00311 0.00311 -0.09977 D3 0.63625 -0.00094 0.00000 -0.01159 -0.01153 0.62473 D4 -2.77026 -0.00060 0.00000 -0.01358 -0.01374 -2.78401 D5 -1.15276 -0.00014 0.00000 0.02284 0.02374 -1.12902 D6 1.72391 0.00020 0.00000 0.02085 0.02152 1.74543 D7 -0.56361 0.00080 0.00000 0.03005 0.02976 -0.53385 D8 1.54576 -0.00004 0.00000 0.02838 0.02839 1.57415 D9 -2.73705 -0.00010 0.00000 0.02870 0.02875 -2.70830 D10 3.04676 0.00035 0.00000 0.00994 0.00967 3.05643 D11 -1.12706 -0.00049 0.00000 0.00827 0.00830 -1.11876 D12 0.87332 -0.00055 0.00000 0.00859 0.00866 0.88198 D13 1.25129 0.00117 0.00000 0.01655 0.01588 1.26717 D14 -2.92253 0.00033 0.00000 0.01488 0.01451 -2.90802 D15 -0.92215 0.00027 0.00000 0.01521 0.01487 -0.90728 D16 1.07988 -0.00081 0.00000 -0.07761 -0.07727 1.00262 D17 -0.87183 -0.00051 0.00000 -0.06507 -0.06555 -0.93739 D18 -2.96113 -0.00073 0.00000 -0.07493 -0.07501 -3.03614 D19 -3.10462 0.00021 0.00000 -0.06434 -0.06386 3.11470 D20 1.22685 0.00052 0.00000 -0.05181 -0.05215 1.17470 D21 -0.86245 0.00029 0.00000 -0.06167 -0.06160 -0.92405 D22 -1.03862 0.00017 0.00000 -0.07475 -0.07437 -1.11298 D23 -2.99033 0.00047 0.00000 -0.06221 -0.06265 -3.05298 D24 1.20355 0.00025 0.00000 -0.07207 -0.07211 1.13145 D25 2.93852 0.00054 0.00000 0.02125 0.02071 2.95924 D26 0.02643 0.00040 0.00000 0.03295 0.03286 0.05929 D27 -0.60561 0.00041 0.00000 -0.00886 -0.00898 -0.61459 D28 2.76549 0.00027 0.00000 0.00284 0.00316 2.76865 D29 1.11193 0.00055 0.00000 0.02939 0.02859 1.14052 D30 -1.80016 0.00041 0.00000 0.04109 0.04073 -1.75943 D31 2.79054 0.00011 0.00000 0.03879 0.03764 2.82818 D32 -1.49170 0.00003 0.00000 0.03699 0.03664 -1.45506 D33 0.61184 -0.00060 0.00000 0.02800 0.02789 0.63973 D34 -0.74695 0.00009 0.00000 0.01012 0.00935 -0.73760 D35 1.25400 0.00001 0.00000 0.00832 0.00835 1.26235 D36 -2.92565 -0.00062 0.00000 -0.00067 -0.00040 -2.92605 D37 1.01962 -0.00055 0.00000 0.02865 0.02773 1.04736 D38 3.02057 -0.00063 0.00000 0.02684 0.02674 3.04731 D39 -1.15908 -0.00125 0.00000 0.01785 0.01799 -1.14109 D40 1.03516 0.00038 0.00000 -0.07382 -0.07386 0.96130 D41 -0.89345 0.00038 0.00000 -0.07757 -0.07792 -0.97137 D42 -3.11879 -0.00057 0.00000 -0.08753 -0.08820 3.07619 D43 -1.08152 -0.00002 0.00000 -0.06985 -0.06977 -1.15129 D44 -3.01013 -0.00003 0.00000 -0.07360 -0.07383 -3.08396 D45 1.04771 -0.00097 0.00000 -0.08356 -0.08411 0.96360 D46 3.13653 0.00020 0.00000 -0.07218 -0.07254 3.06399 D47 1.20792 0.00019 0.00000 -0.07593 -0.07659 1.13133 D48 -1.01742 -0.00075 0.00000 -0.08589 -0.08687 -1.10430 D49 -0.03306 -0.00020 0.00000 -0.00042 -0.00016 -0.03322 D50 -2.91061 -0.00039 0.00000 0.00183 0.00230 -2.90831 D51 2.87940 -0.00005 0.00000 -0.01182 -0.01199 2.86741 D52 0.00185 -0.00023 0.00000 -0.00957 -0.00953 -0.00768 D53 -0.71764 -0.00054 0.00000 0.03572 0.03525 -0.68239 D54 -2.73264 -0.00034 0.00000 0.03875 0.03792 -2.69471 D55 1.47929 -0.00010 0.00000 0.04217 0.04135 1.52064 D56 -0.03855 -0.00019 0.00000 -0.03708 -0.03682 -0.07536 D57 -2.12330 0.00028 0.00000 -0.03845 -0.03834 -2.16164 D58 2.13353 0.00008 0.00000 -0.03909 -0.03903 2.09450 D59 -2.21407 -0.00030 0.00000 -0.04764 -0.04764 -2.26171 D60 1.98436 0.00017 0.00000 -0.04902 -0.04916 1.93520 D61 -0.04200 -0.00004 0.00000 -0.04966 -0.04985 -0.09184 D62 2.03902 -0.00052 0.00000 -0.04592 -0.04582 1.99320 D63 -0.04574 -0.00005 0.00000 -0.04729 -0.04734 -0.09308 D64 -2.07209 -0.00026 0.00000 -0.04793 -0.04803 -2.12012 D65 -0.19831 -0.00002 0.00000 -0.05563 -0.05342 -0.25174 D66 -1.80368 0.00070 0.00000 -0.03126 -0.03031 -1.83399 D67 0.09689 -0.00043 0.00000 -0.00674 -0.00694 0.08995 D68 2.90626 -0.00065 0.00000 -0.07806 -0.07705 2.82921 D69 1.33650 0.00086 0.00000 -0.03938 -0.03880 1.29771 D70 -3.04611 -0.00027 0.00000 -0.01486 -0.01542 -3.06153 D71 -0.23673 -0.00049 0.00000 -0.08618 -0.08554 -0.32228 D72 -0.17147 0.00079 0.00000 0.01015 0.01054 -0.16093 D73 2.97136 0.00065 0.00000 0.01733 0.01807 2.98944 D74 -0.10089 0.00053 0.00000 0.08195 0.08231 -0.01858 D75 1.77108 0.00009 0.00000 0.03006 0.03079 1.80186 D76 -1.89967 0.00045 0.00000 0.07327 0.07404 -1.82563 D77 -1.86220 0.00030 0.00000 0.05329 0.05284 -1.80936 D78 0.00977 -0.00014 0.00000 0.00140 0.00132 0.01109 D79 2.62221 0.00022 0.00000 0.04462 0.04458 2.66678 D80 1.63074 0.00098 0.00000 0.13207 0.13147 1.76221 D81 -2.78049 0.00054 0.00000 0.08018 0.07995 -2.70054 D82 -0.16805 0.00091 0.00000 0.12339 0.12320 -0.04484 D83 2.21935 0.00093 0.00000 0.07631 0.07493 2.29427 D84 -1.31859 0.00041 0.00000 -0.01039 -0.01078 -1.32937 D85 1.84966 0.00017 0.00000 -0.01965 -0.02048 1.82918 D86 -1.25652 -0.00087 0.00000 -0.03046 -0.03122 -1.28774 D87 -0.11476 0.00084 0.00000 0.00543 0.00571 -0.10905 D88 3.06224 -0.00021 0.00000 -0.00537 -0.00503 3.05722 D89 -2.77245 0.00053 0.00000 -0.03002 -0.03017 -2.80262 D90 0.40456 -0.00051 0.00000 -0.04082 -0.04091 0.36365 D91 0.17744 -0.00077 0.00000 -0.00960 -0.01003 0.16741 D92 -2.99610 0.00017 0.00000 0.00036 -0.00019 -2.99629 Item Value Threshold Converged? Maximum Force 0.008139 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.238260 0.001800 NO RMS Displacement 0.046726 0.001200 NO Predicted change in Energy=-7.382030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382363 1.364791 0.108021 2 6 0 -1.352041 -1.357504 0.345836 3 6 0 -1.098010 -0.587919 1.481715 4 6 0 -1.133719 0.807779 1.365506 5 1 0 -1.254727 2.437897 -0.018507 6 1 0 -1.160476 -2.427377 0.379454 7 1 0 -0.662696 -1.046515 2.365614 8 1 0 -0.732027 1.426041 2.163799 9 6 0 -2.369924 -0.867857 -0.667513 10 1 0 -2.243229 -1.377177 -1.626071 11 1 0 -3.357486 -1.175080 -0.297865 12 6 0 -2.344169 0.679971 -0.844882 13 1 0 -3.344486 1.088554 -0.650975 14 1 0 -2.111430 0.949751 -1.880540 15 6 0 1.493535 -1.090232 0.139844 16 6 0 0.487316 -0.724714 -0.879334 17 6 0 0.461488 0.655200 -0.969135 18 6 0 1.468170 1.184333 -0.013219 19 8 0 1.957383 0.101859 0.716379 20 1 0 0.193027 -1.427842 -1.654811 21 1 0 0.181831 1.238336 -1.836095 22 8 0 1.902167 -2.163400 0.494189 23 8 0 1.839038 2.308711 0.188036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732831 0.000000 3 C 2.404364 1.395354 0.000000 4 C 1.397625 2.403298 1.400983 0.000000 5 H 1.088052 3.814090 3.380945 2.141826 0.000000 6 H 3.808340 1.087408 2.145341 3.382196 4.882433 7 H 3.380688 2.156714 1.086778 2.158816 4.263293 8 H 2.157061 3.381941 2.157595 1.086681 2.461611 9 C 2.561532 1.517470 2.513028 2.910176 3.548645 10 H 3.356569 2.164029 3.404819 3.867115 4.256311 11 H 3.242961 2.114105 2.935455 3.412282 4.189658 12 C 1.517258 2.559967 2.928056 2.523358 2.227124 13 H 2.121865 3.308575 3.522157 3.005416 2.566678 14 H 2.158279 3.294973 3.833563 3.393065 2.532919 15 C 3.781395 2.865514 2.961257 3.465136 4.475011 16 C 2.972643 2.298847 2.847196 3.164744 3.711853 17 C 2.250237 3.011480 3.159753 2.831698 2.650866 18 C 2.858812 3.813586 3.458465 2.968586 2.997603 19 O 3.622016 3.635839 3.224431 3.236450 4.039157 20 H 3.658994 2.528789 3.494287 3.985044 4.440431 21 H 2.498455 3.721823 3.997632 3.488023 2.608883 22 O 4.835845 3.355793 3.529647 4.336324 5.603640 23 O 3.357799 4.863026 4.323230 3.532212 3.103343 6 7 8 9 10 6 H 0.000000 7 H 2.469695 0.000000 8 H 4.268055 2.481748 0.000000 9 C 2.234056 3.485170 3.995122 0.000000 10 H 2.509463 4.305923 4.950240 1.092836 0.000000 11 H 2.617988 3.791114 4.440569 1.098319 1.745435 12 C 3.543408 4.014398 3.493964 1.558170 2.202794 13 H 4.265379 4.566217 3.855100 2.185770 2.871134 14 H 4.173354 4.910574 4.299567 2.200444 2.344509 15 C 2.981467 3.099241 3.921882 3.953175 4.142970 16 C 2.683063 3.457712 3.920868 2.868654 2.905030 17 C 3.735203 3.908986 3.440050 3.229174 3.446392 18 C 4.484241 3.895654 3.104625 4.401198 4.789270 19 O 4.028846 3.302053 3.328876 4.645545 5.031875 20 H 2.639939 4.128134 4.856147 2.803044 2.436953 21 H 4.488641 4.856761 4.107252 3.509000 3.572944 22 O 3.076139 3.365737 4.755068 4.612888 4.722071 23 O 5.609302 4.717846 3.360524 5.342088 5.791517 11 12 13 14 15 11 H 0.000000 12 C 2.183404 0.000000 13 H 2.291047 1.097805 0.000000 14 H 2.927870 1.095233 1.746861 0.000000 15 C 4.871468 4.339502 5.364603 4.608607 0.000000 16 C 3.914516 3.160955 4.245327 3.249574 1.478108 17 C 4.287783 2.808516 3.843756 2.745418 2.311167 18 C 5.379108 3.934459 4.855674 4.044187 2.279850 19 O 5.559415 4.612494 5.563546 4.900831 1.403079 20 H 3.809375 3.396502 4.455776 3.318799 2.241894 21 H 4.551647 2.770370 3.723151 2.311774 3.323723 22 O 5.409997 5.282919 6.278055 5.607139 1.201761 23 O 6.275091 4.606402 5.390886 4.661757 3.416799 16 17 18 19 20 16 C 0.000000 17 C 1.383075 0.000000 18 C 2.314453 1.485653 0.000000 19 O 2.321771 2.320527 1.394056 0.000000 20 H 1.087364 2.209364 3.338304 3.327984 0.000000 21 H 2.205057 1.081607 2.231695 3.310482 2.672357 22 O 2.440939 3.487317 3.413668 2.276800 2.842605 23 O 3.488281 2.443520 1.200947 2.272300 4.479651 21 22 23 21 H 0.000000 22 O 4.467839 0.000000 23 O 2.826508 4.483023 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 -1.278852 -1.377703 -0.281458 2 6 0 -1.328052 1.354518 -0.311685 3 6 0 -0.909230 0.684236 -1.461608 4 6 0 -0.903321 -0.716714 -1.454244 5 1 0 -1.124924 -2.453055 -0.219969 6 1 0 -1.176364 2.429056 -0.242292 7 1 0 -0.389472 1.223582 -2.249038 8 1 0 -0.384539 -1.258148 -2.240750 9 6 0 -2.440014 0.756439 0.530073 10 1 0 -2.449571 1.192793 1.531969 11 1 0 -3.387453 1.061564 0.065784 12 6 0 -2.374450 -0.799027 0.594253 13 1 0 -3.327286 -1.221323 0.249367 14 1 0 -2.257209 -1.141844 1.627823 15 6 0 1.480560 1.158343 0.221594 16 6 0 0.374551 0.683853 1.079736 17 6 0 0.392806 -0.699004 1.063345 18 6 0 1.527116 -1.120945 0.201677 19 8 0 2.057109 0.029636 -0.380271 20 1 0 -0.038312 1.314894 1.863120 21 1 0 0.034423 -1.356404 1.843897 22 8 0 1.885942 2.267843 0.000450 23 8 0 1.963702 -2.214364 -0.035180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253765 0.8517002 0.6495225 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0973115818 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.015916 0.001706 -0.003828 Ang= -1.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682952234 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000996089 -0.001062300 0.004606573 2 6 -0.000363734 0.002963236 0.003663249 3 6 -0.001697995 -0.004185896 -0.003395787 4 6 -0.000820981 0.002959908 -0.004502883 5 1 0.000329476 -0.000406066 -0.000599602 6 1 -0.000341158 0.000068424 -0.000041562 7 1 0.000074883 -0.000017926 -0.000190700 8 1 -0.000174309 0.000158602 -0.000147399 9 6 0.001520285 0.000554305 0.002345274 10 1 0.000936650 -0.000657205 -0.001214186 11 1 0.000109379 -0.000057300 0.000143678 12 6 0.000946431 -0.000042103 -0.000144117 13 1 0.000045134 -0.000276494 0.000376066 14 1 -0.000244571 0.000557489 -0.000010231 15 6 0.000228027 -0.001697028 -0.000174413 16 6 -0.002178757 -0.009885535 -0.002719318 17 6 0.002240192 0.009160504 0.000614719 18 6 -0.003717847 0.000037680 -0.001767159 19 8 0.000915360 -0.001903156 -0.000124280 20 1 0.002145094 0.001722771 0.003280751 21 1 -0.000186840 0.000382521 0.000097072 22 8 0.000136526 0.000340973 -0.000067175 23 8 0.001094842 0.001284597 -0.000028571 ------------------------------------------------------------------- Cartesian Forces: Max 0.009885535 RMS 0.002302226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007425798 RMS 0.000994251 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 24 25 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03192 -0.00058 0.00240 0.00841 0.01189 Eigenvalues --- 0.01264 0.01325 0.01507 0.01745 0.02242 Eigenvalues --- 0.02301 0.02550 0.02695 0.03001 0.03453 Eigenvalues --- 0.03551 0.03588 0.03861 0.03998 0.04045 Eigenvalues --- 0.04405 0.04714 0.05144 0.05787 0.06225 Eigenvalues --- 0.06573 0.06709 0.07366 0.08213 0.08740 Eigenvalues --- 0.10013 0.10469 0.11849 0.12334 0.13330 Eigenvalues --- 0.14087 0.16493 0.17368 0.18711 0.20908 Eigenvalues --- 0.21475 0.22568 0.23217 0.26149 0.26945 Eigenvalues --- 0.27903 0.28811 0.30889 0.31094 0.32070 Eigenvalues --- 0.32480 0.33289 0.33873 0.34100 0.34238 Eigenvalues --- 0.34810 0.34910 0.36353 0.36449 0.45798 Eigenvalues --- 0.52520 0.92957 0.944001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D81 D28 1 0.57740 0.52872 0.14025 -0.13249 0.12815 D4 D33 D90 D83 D3 1 -0.12769 -0.12570 -0.12327 -0.12180 -0.11884 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05112 -0.08997 0.00090 -0.03192 2 R2 0.00219 0.00073 -0.00011 -0.00058 3 R3 0.01943 -0.00378 -0.00005 0.00240 4 R4 -0.43266 0.57740 -0.00048 0.00841 5 R5 0.05338 -0.08711 0.00089 0.01189 6 R6 0.00247 0.00111 0.00001 0.01264 7 R7 0.02190 -0.03257 -0.00032 0.01325 8 R8 -0.47958 0.52872 0.00020 0.01507 9 R9 -0.04164 0.07473 -0.00026 0.01745 10 R10 -0.00030 0.00062 0.00065 0.02242 11 R11 -0.00026 -0.00003 -0.00036 0.02301 12 R12 -0.00067 -0.00121 -0.00010 0.02550 13 R13 -0.00214 0.00061 0.00011 0.02695 14 R14 0.00675 0.00611 -0.00032 0.03001 15 R15 0.03295 0.11183 -0.00025 0.03453 16 R16 -0.00165 -0.00062 -0.00058 0.03551 17 R17 0.00039 0.00192 0.00006 0.03588 18 R18 0.01669 -0.02286 0.00020 0.03861 19 R19 0.00163 0.00825 -0.00032 0.03998 20 R20 -0.00182 0.00015 -0.00002 0.04045 21 R21 0.07002 -0.09824 -0.00036 0.04405 22 R22 0.00948 -0.01518 -0.00030 0.04714 23 R23 0.01389 -0.02314 -0.00012 0.05144 24 R24 0.00670 -0.00156 0.00071 0.05787 25 R25 0.00581 0.01263 -0.00075 0.06225 26 R26 -0.00148 -0.00087 0.00009 0.06573 27 A1 -0.02370 0.00319 0.00030 0.06709 28 A2 -0.01998 0.03693 0.00034 0.07366 29 A3 0.00651 -0.02227 0.00098 0.08213 30 A4 -0.01634 0.00670 -0.00006 0.08740 31 A5 0.04921 -0.01120 0.00010 0.10013 32 A6 0.08031 -0.07134 0.00055 0.10469 33 A7 -0.02299 -0.00067 0.00002 0.11849 34 A8 -0.02441 0.04096 -0.00024 0.12334 35 A9 0.02370 -0.01468 -0.00126 0.13330 36 A10 -0.00942 0.00688 -0.00042 0.14087 37 A11 0.04005 -0.03739 -0.00231 0.16493 38 A12 0.07108 -0.05932 -0.00047 0.17368 39 A13 -0.01848 0.02377 0.00056 0.18711 40 A14 0.00743 0.00057 -0.00411 0.20908 41 A15 0.02145 -0.02855 -0.00054 0.21475 42 A16 -0.01923 0.00228 0.00024 0.22568 43 A17 0.01143 0.00972 -0.00031 0.23217 44 A18 0.02167 -0.01362 0.00053 0.26149 45 A19 0.00081 0.01943 -0.00247 0.26945 46 A20 0.00331 -0.01898 -0.00438 0.27903 47 A21 -0.01285 0.01252 -0.00285 0.28811 48 A22 0.00944 -0.00196 0.00174 0.30889 49 A23 -0.00609 -0.00547 -0.00825 0.31094 50 A24 0.00750 -0.00762 0.00307 0.32070 51 A25 -0.04678 0.08400 0.00052 0.32480 52 A26 -0.02465 0.01049 -0.00021 0.33289 53 A27 0.00998 -0.01789 0.00008 0.33873 54 A28 -0.00048 0.01108 0.00001 0.34100 55 A29 0.00409 -0.01364 0.00075 0.34238 56 A30 0.00889 0.01191 -0.00046 0.34810 57 A31 0.00422 -0.00429 0.00000 0.34910 58 A32 0.00596 -0.01287 -0.00061 0.36353 59 A33 -0.00739 0.00452 0.00035 0.36449 60 A34 0.00147 0.00873 0.00284 0.45798 61 A35 0.04475 -0.07068 0.00294 0.52520 62 A36 0.01103 -0.03087 -0.00110 0.92957 63 A37 0.10136 -0.01351 0.00155 0.94400 64 A38 -0.00928 0.01459 0.000001000.00000 65 A39 -0.00676 0.03451 0.000001000.00000 66 A40 -0.05396 0.00015 0.000001000.00000 67 A41 0.01867 -0.01236 0.000001000.00000 68 A42 0.03795 -0.10435 0.000001000.00000 69 A43 0.09776 0.00510 0.000001000.00000 70 A44 -0.01004 0.03193 0.000001000.00000 71 A45 -0.06194 0.00362 0.000001000.00000 72 A46 -0.00469 0.01400 0.000001000.00000 73 A47 0.00669 -0.02401 0.000001000.00000 74 A48 -0.00625 0.00835 0.000001000.00000 75 A49 -0.00029 0.01668 0.000001000.00000 76 A50 0.01412 -0.00326 0.000001000.00000 77 A51 -0.08231 0.00511 0.000001000.00000 78 D1 -0.03647 -0.00489 0.000001000.00000 79 D2 0.02458 -0.01374 0.000001000.00000 80 D3 0.11178 -0.11884 0.000001000.00000 81 D4 0.17283 -0.12769 0.000001000.00000 82 D5 0.01806 -0.03066 0.000001000.00000 83 D6 0.07912 -0.03952 0.000001000.00000 84 D7 -0.13169 0.08553 0.000001000.00000 85 D8 -0.13500 0.06288 0.000001000.00000 86 D9 -0.12474 0.05363 0.000001000.00000 87 D10 0.01560 -0.02517 0.000001000.00000 88 D11 0.01229 -0.04782 0.000001000.00000 89 D12 0.02254 -0.05707 0.000001000.00000 90 D13 -0.07951 0.02393 0.000001000.00000 91 D14 -0.08282 0.00128 0.000001000.00000 92 D15 -0.07257 -0.00797 0.000001000.00000 93 D16 0.00378 -0.00921 0.000001000.00000 94 D17 -0.00509 0.00010 0.000001000.00000 95 D18 -0.01896 -0.00637 0.000001000.00000 96 D19 -0.00528 -0.01539 0.000001000.00000 97 D20 -0.01415 -0.00608 0.000001000.00000 98 D21 -0.02801 -0.01256 0.000001000.00000 99 D22 0.00426 -0.02631 0.000001000.00000 100 D23 -0.00461 -0.01700 0.000001000.00000 101 D24 -0.01847 -0.02348 0.000001000.00000 102 D25 0.03299 -0.01667 0.000001000.00000 103 D26 -0.01814 0.00679 0.000001000.00000 104 D27 -0.11346 0.10469 0.000001000.00000 105 D28 -0.16459 0.12815 0.000001000.00000 106 D29 -0.02210 0.03649 0.000001000.00000 107 D30 -0.07322 0.05995 0.000001000.00000 108 D31 0.06403 -0.10812 0.000001000.00000 109 D32 0.07746 -0.11122 0.000001000.00000 110 D33 0.08132 -0.12570 0.000001000.00000 111 D34 -0.08293 0.00892 0.000001000.00000 112 D35 -0.06949 0.00582 0.000001000.00000 113 D36 -0.06563 -0.00866 0.000001000.00000 114 D37 -0.00039 -0.06470 0.000001000.00000 115 D38 0.01305 -0.06780 0.000001000.00000 116 D39 0.01691 -0.08228 0.000001000.00000 117 D40 -0.00354 -0.03213 0.000001000.00000 118 D41 -0.01276 -0.01435 0.000001000.00000 119 D42 0.00399 -0.00249 0.000001000.00000 120 D43 0.00434 -0.01835 0.000001000.00000 121 D44 -0.00488 -0.00056 0.000001000.00000 122 D45 0.01187 0.01129 0.000001000.00000 123 D46 -0.00893 -0.00554 0.000001000.00000 124 D47 -0.01815 0.01225 0.000001000.00000 125 D48 -0.00140 0.02411 0.000001000.00000 126 D49 0.01817 0.01543 0.000001000.00000 127 D50 -0.04115 0.02061 0.000001000.00000 128 D51 0.06717 -0.00384 0.000001000.00000 129 D52 0.00786 0.00133 0.000001000.00000 130 D53 0.07015 -0.04100 0.000001000.00000 131 D54 0.06061 -0.02708 0.000001000.00000 132 D55 0.04927 -0.01392 0.000001000.00000 133 D56 0.03532 0.02632 0.000001000.00000 134 D57 0.03585 0.05147 0.000001000.00000 135 D58 0.02309 0.05792 0.000001000.00000 136 D59 0.04892 -0.00485 0.000001000.00000 137 D60 0.04945 0.02030 0.000001000.00000 138 D61 0.03669 0.02675 0.000001000.00000 139 D62 0.03642 0.00533 0.000001000.00000 140 D63 0.03695 0.03048 0.000001000.00000 141 D64 0.02419 0.03693 0.000001000.00000 142 D65 0.04734 -0.03193 0.000001000.00000 143 D66 -0.05067 0.04035 0.000001000.00000 144 D67 -0.02394 -0.01635 0.000001000.00000 145 D68 -0.19615 0.09444 0.000001000.00000 146 D69 -0.04590 0.08616 0.000001000.00000 147 D70 -0.01917 0.02946 0.000001000.00000 148 D71 -0.19138 0.14025 0.000001000.00000 149 D72 0.03806 0.03277 0.000001000.00000 150 D73 0.03389 -0.00786 0.000001000.00000 151 D74 0.00459 0.02009 0.000001000.00000 152 D75 0.05075 -0.08929 0.000001000.00000 153 D76 -0.11113 0.02178 0.000001000.00000 154 D77 -0.04626 0.10575 0.000001000.00000 155 D78 -0.00010 -0.00363 0.000001000.00000 156 D79 -0.16197 0.10744 0.000001000.00000 157 D80 0.12292 -0.02312 0.000001000.00000 158 D81 0.16908 -0.13249 0.000001000.00000 159 D82 0.00721 -0.02143 0.000001000.00000 160 D83 0.11158 -0.12180 0.000001000.00000 161 D84 -0.08086 0.01678 0.000001000.00000 162 D85 0.05669 -0.02224 0.000001000.00000 163 D86 0.04949 -0.07037 0.000001000.00000 164 D87 0.02435 0.02335 0.000001000.00000 165 D88 0.01714 -0.02478 0.000001000.00000 166 D89 0.19239 -0.07514 0.000001000.00000 167 D90 0.18518 -0.12327 0.000001000.00000 168 D91 -0.03776 -0.03642 0.000001000.00000 169 D92 -0.03142 0.00664 0.000001000.00000 RFO step: Lambda0=2.562905370D-05 Lambda=-7.93871461D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.04953759 RMS(Int)= 0.00492782 Iteration 2 RMS(Cart)= 0.00554322 RMS(Int)= 0.00069660 Iteration 3 RMS(Cart)= 0.00001504 RMS(Int)= 0.00069649 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64113 -0.00434 0.00000 -0.00364 -0.00341 2.63772 R2 2.05612 -0.00029 0.00000 -0.00038 -0.00038 2.05574 R3 2.86720 -0.00093 0.00000 0.00498 0.00523 2.87243 R4 4.25233 0.00039 0.00000 -0.01088 -0.01131 4.24103 R5 2.63684 -0.00458 0.00000 0.01407 0.01397 2.65081 R6 2.05490 -0.00013 0.00000 0.00002 0.00002 2.05493 R7 2.86760 -0.00195 0.00000 -0.00790 -0.00872 2.85888 R8 4.34419 0.00058 0.00000 -0.08998 -0.08964 4.25455 R9 2.64747 0.00232 0.00000 -0.00360 -0.00345 2.64402 R10 2.05371 -0.00011 0.00000 -0.00015 -0.00015 2.05356 R11 2.05353 -0.00008 0.00000 -0.00012 -0.00012 2.05341 R12 2.06516 0.00130 0.00000 0.00325 0.00370 2.06887 R13 2.07552 -0.00003 0.00000 -0.00100 -0.00100 2.07452 R14 2.94451 0.00048 0.00000 0.00292 0.00357 2.94809 R15 4.60517 -0.00051 0.00000 -0.25397 -0.25349 4.35168 R16 2.07455 -0.00007 0.00000 0.00072 0.00072 2.07527 R17 2.06969 0.00009 0.00000 -0.00052 -0.00052 2.06918 R18 2.79322 -0.00041 0.00000 0.00022 0.00023 2.79345 R19 2.65143 0.00022 0.00000 -0.00268 -0.00252 2.64891 R20 2.27100 -0.00028 0.00000 0.00061 0.00061 2.27160 R21 2.61363 0.00743 0.00000 0.02381 0.02286 2.63649 R22 2.05482 -0.00413 0.00000 -0.01045 -0.01124 2.04358 R23 2.80748 -0.00224 0.00000 -0.01060 -0.01071 2.79677 R24 2.04394 0.00018 0.00000 0.00026 0.00026 2.04420 R25 2.63438 0.00271 0.00000 0.00671 0.00681 2.64119 R26 2.26946 0.00154 0.00000 0.00204 0.00204 2.27150 A1 2.06784 0.00039 0.00000 0.00295 0.00285 2.07069 A2 2.09204 -0.00067 0.00000 -0.00806 -0.00877 2.08327 A3 1.73071 0.00057 0.00000 0.00610 0.00700 1.73771 A4 2.03363 0.00031 0.00000 0.00062 0.00150 2.03513 A5 1.73070 -0.00060 0.00000 -0.00396 -0.00410 1.72660 A6 1.64733 -0.00006 0.00000 0.00761 0.00660 1.65394 A7 2.07762 0.00035 0.00000 -0.00702 -0.00707 2.07054 A8 2.08032 -0.00058 0.00000 0.01992 0.01984 2.10016 A9 1.70758 0.00088 0.00000 0.01498 0.01555 1.72313 A10 2.04461 0.00013 0.00000 -0.01369 -0.01341 2.03120 A11 1.71767 -0.00047 0.00000 0.01088 0.01148 1.72915 A12 1.66291 -0.00019 0.00000 -0.02418 -0.02569 1.63722 A13 2.06836 0.00030 0.00000 -0.00104 -0.00177 2.06660 A14 2.09701 -0.00026 0.00000 -0.00613 -0.00579 2.09122 A15 2.09216 0.00000 0.00000 0.00361 0.00394 2.09609 A16 2.06713 0.00074 0.00000 -0.00384 -0.00421 2.06292 A17 2.09436 -0.00058 0.00000 0.00263 0.00275 2.09711 A18 2.09029 -0.00007 0.00000 0.00296 0.00322 2.09351 A19 1.93648 -0.00052 0.00000 -0.01681 -0.01783 1.91865 A20 1.86306 -0.00028 0.00000 0.00921 0.01061 1.87367 A21 1.96650 0.00068 0.00000 -0.00190 -0.00420 1.96230 A22 1.84323 0.00020 0.00000 0.00094 0.00031 1.84354 A23 1.94035 0.00034 0.00000 0.00813 0.01076 1.95111 A24 1.90820 -0.00048 0.00000 0.00095 0.00091 1.90911 A25 1.70715 -0.00001 0.00000 0.08030 0.07964 1.78679 A26 1.96855 -0.00027 0.00000 0.00190 -0.00070 1.96784 A27 1.87413 0.00007 0.00000 -0.01188 -0.01094 1.86318 A28 1.92623 -0.00009 0.00000 0.00422 0.00484 1.93106 A29 1.91192 -0.00040 0.00000 -0.00376 -0.00339 1.90853 A30 1.93461 0.00071 0.00000 0.00642 0.00750 1.94210 A31 1.84313 -0.00004 0.00000 0.00240 0.00203 1.84516 A32 1.87368 -0.00072 0.00000 0.00235 0.00223 1.87591 A33 2.28578 0.00058 0.00000 -0.00490 -0.00484 2.28095 A34 2.12368 0.00015 0.00000 0.00253 0.00259 2.12628 A35 1.68015 0.00064 0.00000 0.02863 0.02884 1.70899 A36 1.86952 -0.00105 0.00000 0.00318 0.00304 1.87256 A37 1.55634 0.00058 0.00000 0.01532 0.01569 1.57202 A38 1.87990 -0.00003 0.00000 -0.00620 -0.00617 1.87373 A39 2.11306 -0.00079 0.00000 -0.02224 -0.02178 2.09128 A40 2.20657 0.00069 0.00000 0.00739 0.00559 2.21215 A41 1.87428 -0.00072 0.00000 -0.00358 -0.00430 1.86997 A42 1.70613 0.00095 0.00000 -0.01229 -0.01184 1.69429 A43 1.57261 -0.00006 0.00000 0.00075 0.00097 1.57358 A44 1.87645 -0.00060 0.00000 0.00146 0.00183 1.87828 A45 2.20778 0.00046 0.00000 0.00323 0.00279 2.21057 A46 2.09315 0.00012 0.00000 0.00213 0.00213 2.09527 A47 1.87337 -0.00023 0.00000 0.00056 0.00025 1.87362 A48 2.27908 0.00038 0.00000 0.00169 0.00181 2.28089 A49 2.13047 -0.00014 0.00000 -0.00198 -0.00186 2.12861 A50 1.90568 0.00168 0.00000 0.00299 0.00298 1.90866 A51 1.82215 0.00012 0.00000 -0.03132 -0.03406 1.78809 D1 -2.97422 -0.00018 0.00000 0.00082 0.00055 -2.97367 D2 -0.09977 0.00016 0.00000 0.00855 0.00844 -0.09133 D3 0.62473 -0.00033 0.00000 0.01138 0.01057 0.63530 D4 -2.78401 0.00001 0.00000 0.01911 0.01846 -2.76555 D5 -1.12902 -0.00042 0.00000 0.00081 0.00091 -1.12811 D6 1.74543 -0.00009 0.00000 0.00853 0.00880 1.75423 D7 -0.53385 0.00042 0.00000 -0.09674 -0.09635 -0.63019 D8 1.57415 -0.00019 0.00000 -0.10828 -0.10827 1.46587 D9 -2.70830 -0.00024 0.00000 -0.10982 -0.10945 -2.81775 D10 3.05643 0.00025 0.00000 -0.08703 -0.08694 2.96949 D11 -1.11876 -0.00036 0.00000 -0.09858 -0.09887 -1.21763 D12 0.88198 -0.00042 0.00000 -0.10011 -0.10004 0.78194 D13 1.26717 0.00091 0.00000 -0.08669 -0.08608 1.18109 D14 -2.90802 0.00029 0.00000 -0.09823 -0.09801 -3.00602 D15 -0.90728 0.00024 0.00000 -0.09977 -0.09918 -1.00646 D16 1.00262 -0.00046 0.00000 -0.03095 -0.03043 0.97218 D17 -0.93739 0.00001 0.00000 -0.02680 -0.02676 -0.96415 D18 -3.03614 -0.00018 0.00000 -0.02807 -0.02813 -3.06427 D19 3.11470 -0.00007 0.00000 -0.02723 -0.02662 3.08809 D20 1.17470 0.00040 0.00000 -0.02308 -0.02294 1.15176 D21 -0.92405 0.00022 0.00000 -0.02436 -0.02431 -0.94836 D22 -1.11298 0.00014 0.00000 -0.02558 -0.02432 -1.13730 D23 -3.05298 0.00061 0.00000 -0.02142 -0.02065 -3.07363 D24 1.13145 0.00042 0.00000 -0.02270 -0.02202 1.10943 D25 2.95924 0.00039 0.00000 0.01039 0.01095 2.97018 D26 0.05929 0.00024 0.00000 0.02634 0.02654 0.08583 D27 -0.61459 0.00015 0.00000 0.00501 0.00594 -0.60865 D28 2.76865 0.00000 0.00000 0.02096 0.02153 2.79018 D29 1.14052 0.00031 0.00000 -0.00955 -0.00995 1.13056 D30 -1.75943 0.00015 0.00000 0.00640 0.00564 -1.75379 D31 2.82818 0.00030 0.00000 -0.09478 -0.09405 2.73413 D32 -1.45506 0.00012 0.00000 -0.09702 -0.09689 -1.55195 D33 0.63973 -0.00025 0.00000 -0.09092 -0.09129 0.54845 D34 -0.73760 0.00013 0.00000 -0.09863 -0.09764 -0.83524 D35 1.26235 -0.00006 0.00000 -0.10088 -0.10049 1.16186 D36 -2.92605 -0.00043 0.00000 -0.09478 -0.09488 -3.02093 D37 1.04736 -0.00048 0.00000 -0.10220 -0.10084 0.94652 D38 3.04731 -0.00067 0.00000 -0.10444 -0.10369 2.94363 D39 -1.14109 -0.00104 0.00000 -0.09834 -0.09808 -1.23916 D40 0.96130 0.00065 0.00000 -0.02217 -0.02190 0.93939 D41 -0.97137 0.00069 0.00000 -0.02688 -0.02695 -0.99832 D42 3.07619 -0.00004 0.00000 -0.04132 -0.03979 3.03640 D43 -1.15129 0.00018 0.00000 -0.02140 -0.02167 -1.17297 D44 -3.08396 0.00022 0.00000 -0.02612 -0.02672 -3.11068 D45 0.96360 -0.00051 0.00000 -0.04055 -0.03956 0.92404 D46 3.06399 0.00018 0.00000 -0.00407 -0.00432 3.05967 D47 1.13133 0.00022 0.00000 -0.00879 -0.00937 1.12196 D48 -1.10430 -0.00051 0.00000 -0.02322 -0.02221 -1.12650 D49 -0.03322 0.00008 0.00000 0.03039 0.03019 -0.00304 D50 -2.90831 -0.00017 0.00000 0.02274 0.02238 -2.88593 D51 2.86741 0.00020 0.00000 0.01311 0.01316 2.88057 D52 -0.00768 -0.00005 0.00000 0.00545 0.00536 -0.00232 D53 -0.68239 -0.00038 0.00000 0.07545 0.07804 -0.60435 D54 -2.69471 0.00009 0.00000 0.07232 0.07411 -2.62061 D55 1.52064 0.00037 0.00000 0.06633 0.06709 1.58773 D56 -0.07536 -0.00003 0.00000 0.12533 0.12505 0.04969 D57 -2.16164 0.00032 0.00000 0.14167 0.14156 -2.02008 D58 2.09450 0.00020 0.00000 0.13725 0.13675 2.23124 D59 -2.26171 -0.00013 0.00000 0.14276 0.14356 -2.11814 D60 1.93520 0.00023 0.00000 0.15910 0.16007 2.09527 D61 -0.09184 0.00010 0.00000 0.15468 0.15525 0.06341 D62 1.99320 -0.00027 0.00000 0.13631 0.13630 2.12950 D63 -0.09308 0.00008 0.00000 0.15265 0.15281 0.05973 D64 -2.12012 -0.00004 0.00000 0.14823 0.14800 -1.97213 D65 -0.25174 0.00000 0.00000 -0.09253 -0.09369 -0.34543 D66 -1.83399 0.00057 0.00000 -0.00832 -0.00831 -1.84230 D67 0.08995 -0.00031 0.00000 0.00455 0.00450 0.09446 D68 2.82921 -0.00039 0.00000 -0.04066 -0.04036 2.78885 D69 1.29771 0.00079 0.00000 -0.00999 -0.01003 1.28768 D70 -3.06153 -0.00009 0.00000 0.00288 0.00278 -3.05875 D71 -0.32228 -0.00017 0.00000 -0.04233 -0.04208 -0.36436 D72 -0.16093 0.00047 0.00000 0.00242 0.00248 -0.15845 D73 2.98944 0.00027 0.00000 0.00395 0.00406 2.99350 D74 -0.01858 -0.00026 0.00000 0.03627 0.03605 0.01747 D75 1.80186 0.00027 0.00000 0.02160 0.02176 1.82362 D76 -1.82563 0.00020 0.00000 0.03664 0.03697 -1.78866 D77 -1.80936 -0.00055 0.00000 0.00537 0.00496 -1.80440 D78 0.01109 -0.00003 0.00000 -0.00930 -0.00933 0.00175 D79 2.66678 -0.00009 0.00000 0.00575 0.00587 2.67266 D80 1.76221 -0.00002 0.00000 0.06274 0.06227 1.82447 D81 -2.70054 0.00051 0.00000 0.04807 0.04798 -2.65256 D82 -0.04484 0.00044 0.00000 0.06311 0.06318 0.01834 D83 2.29427 0.00089 0.00000 0.09515 0.09535 2.38962 D84 -1.32937 0.00052 0.00000 0.03567 0.03625 -1.29311 D85 1.82918 -0.00011 0.00000 0.00310 0.00269 1.83188 D86 -1.28774 -0.00070 0.00000 -0.00951 -0.00990 -1.29763 D87 -0.10905 0.00046 0.00000 0.01139 0.01146 -0.09759 D88 3.05722 -0.00012 0.00000 -0.00123 -0.00113 3.05609 D89 -2.80262 0.00039 0.00000 -0.00286 -0.00277 -2.80539 D90 0.36365 -0.00019 0.00000 -0.01547 -0.01536 0.34828 D91 0.16741 -0.00039 0.00000 -0.00806 -0.00821 0.15920 D92 -2.99629 0.00015 0.00000 0.00330 0.00310 -2.99319 Item Value Threshold Converged? Maximum Force 0.007426 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.279223 0.001800 NO RMS Displacement 0.050152 0.001200 NO Predicted change in Energy=-5.824821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367987 1.372605 0.118117 2 6 0 -1.355498 -1.344270 0.340816 3 6 0 -1.113495 -0.577685 1.490375 4 6 0 -1.122160 0.816646 1.374617 5 1 0 -1.221105 2.442029 -0.016693 6 1 0 -1.191498 -2.418276 0.386626 7 1 0 -0.693730 -1.048442 2.375303 8 1 0 -0.710498 1.429734 2.171733 9 6 0 -2.326381 -0.856862 -0.712062 10 1 0 -2.095471 -1.321266 -1.676214 11 1 0 -3.322078 -1.227759 -0.436089 12 6 0 -2.363223 0.699496 -0.812961 13 1 0 -3.359883 1.059353 -0.524540 14 1 0 -2.214005 1.034374 -1.844721 15 6 0 1.486360 -1.093056 0.162821 16 6 0 0.463054 -0.757894 -0.849937 17 6 0 0.444199 0.631198 -0.978685 18 6 0 1.456953 1.180923 -0.049979 19 8 0 1.959643 0.112826 0.698299 20 1 0 0.200776 -1.481673 -1.609422 21 1 0 0.148978 1.194747 -1.853573 22 8 0 1.897446 -2.158245 0.538827 23 8 0 1.836776 2.309104 0.116789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726015 0.000000 3 C 2.398226 1.402748 0.000000 4 C 1.395821 2.406813 1.399154 0.000000 5 H 1.087849 3.805513 3.376611 2.141823 0.000000 6 H 3.804474 1.087421 2.147585 3.383143 4.877100 7 H 3.378014 2.159765 1.086698 2.159508 4.264171 8 H 2.157057 3.385761 2.157866 1.086617 2.464684 9 C 2.564808 1.512856 2.529775 2.933430 3.547937 10 H 3.317498 2.148604 3.397716 3.850399 4.204868 11 H 3.299622 2.117686 3.001948 3.506834 4.249390 12 C 1.520025 2.554152 2.915196 2.517828 2.230448 13 H 2.116313 3.247122 3.433079 2.945014 2.596935 14 H 2.163996 3.342388 3.864288 3.406416 2.511778 15 C 3.772106 2.858487 2.964330 3.452505 4.456391 16 C 2.971341 2.251413 2.827551 3.152891 3.710821 17 C 2.244254 2.980346 3.159757 2.833003 2.641548 18 C 2.836421 3.799895 3.474564 2.968838 2.960320 19 O 3.605105 3.638830 3.247825 3.232690 4.006690 20 H 3.686775 2.498859 3.486150 3.992107 4.466987 21 H 2.494068 3.677689 3.989654 3.489981 2.609017 22 O 4.827728 3.359078 3.531201 4.320480 5.585382 23 O 3.338794 4.856742 4.350218 3.544696 3.063679 6 7 8 9 10 6 H 0.000000 7 H 2.465573 0.000000 8 H 4.269092 2.486580 0.000000 9 C 2.221056 3.497724 4.019437 0.000000 10 H 2.505176 4.295823 4.928777 1.094796 0.000000 11 H 2.575570 3.852829 4.547895 1.097788 1.746774 12 C 3.540120 4.000940 3.489003 1.560060 2.213679 13 H 4.198335 4.467690 3.798198 2.185216 2.931286 14 H 4.236181 4.945499 4.306825 2.207333 2.364633 15 C 2.996201 3.106422 3.902099 3.918955 4.032821 16 C 2.650189 3.438712 3.910681 2.794594 2.747030 17 C 3.720063 3.919861 3.449075 3.156189 3.278504 18 C 4.489894 3.934145 3.113801 4.347935 4.639537 19 O 4.053801 3.346831 3.321883 4.615129 4.913133 20 H 2.607654 4.106807 4.858379 2.753574 2.302812 21 H 4.457499 4.860601 4.122742 3.411679 3.376289 22 O 3.103603 3.364298 4.726663 4.593369 4.642233 23 O 5.620621 4.772575 3.388907 5.295491 5.644202 11 12 13 14 15 11 H 0.000000 12 C 2.185348 0.000000 13 H 2.289133 1.098187 0.000000 14 H 2.886056 1.094961 1.748296 0.000000 15 C 4.847465 4.357142 5.347093 4.716873 0.000000 16 C 3.836570 3.180125 4.245364 3.371716 1.478232 17 C 4.234970 2.813139 3.854945 2.824645 2.315640 18 C 5.365628 3.925259 4.841683 4.088828 2.284104 19 O 5.566020 4.616845 5.539730 4.973484 1.401743 20 H 3.721786 3.459182 4.506892 3.495287 2.223644 21 H 4.463858 2.763929 3.754566 2.368436 3.329937 22 O 5.390705 5.305404 6.254853 5.725221 1.202081 23 O 6.279240 4.592959 5.383164 4.677744 3.420469 16 17 18 19 20 16 C 0.000000 17 C 1.395173 0.000000 18 C 2.320943 1.479987 0.000000 19 O 2.322706 2.318955 1.397658 0.000000 20 H 1.081417 2.218402 3.331555 3.310833 0.000000 21 H 2.217822 1.081745 2.227990 3.310757 2.688032 22 O 2.438674 3.492243 3.419177 2.277512 2.819824 23 O 3.496877 2.440226 1.202028 2.275278 4.475075 21 22 23 21 H 0.000000 22 O 4.474737 0.000000 23 O 2.823612 4.487651 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 -1.275963 -1.364933 -0.308995 2 6 0 -1.316192 1.360701 -0.287564 3 6 0 -0.917476 0.706739 -1.462750 4 6 0 -0.899242 -0.692262 -1.472572 5 1 0 -1.115052 -2.439331 -0.252498 6 1 0 -1.179224 2.437226 -0.218152 7 1 0 -0.409671 1.263860 -2.245479 8 1 0 -0.378364 -1.222444 -2.265244 9 6 0 -2.390415 0.761604 0.593266 10 1 0 -2.288991 1.140257 1.615477 11 1 0 -3.356754 1.137864 0.233052 12 6 0 -2.393674 -0.797881 0.551033 13 1 0 -3.338242 -1.148086 0.113812 14 1 0 -2.358099 -1.222705 1.559595 15 6 0 1.490644 1.146296 0.209076 16 6 0 0.364717 0.701485 1.057369 17 6 0 0.371145 -0.693671 1.059625 18 6 0 1.502374 -1.137770 0.214960 19 8 0 2.058917 0.003149 -0.369858 20 1 0 -0.006653 1.348043 1.840638 21 1 0 -0.009158 -1.339988 1.839251 22 8 0 1.912237 2.248683 -0.018964 23 8 0 1.931933 -2.238899 -0.003819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230502 0.8566994 0.6521038 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8703244790 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.18D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002184 0.000023 0.004914 Ang= -0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683218203 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262359 -0.001060063 -0.001157863 2 6 0.004282981 0.003390734 0.004877727 3 6 -0.002494382 -0.003858901 -0.005558000 4 6 0.000127615 -0.000308173 -0.001477227 5 1 -0.000087900 -0.000283697 -0.000375495 6 1 0.000355086 -0.000060925 0.000117396 7 1 -0.000627420 0.000050864 0.000114216 8 1 -0.000214038 0.000062192 0.000019145 9 6 -0.000827156 0.001471607 0.001353420 10 1 -0.000596598 0.000798789 -0.000659988 11 1 -0.000266527 0.000198177 0.000136425 12 6 0.000625467 0.000144560 0.001269686 13 1 0.000003617 -0.000298066 -0.000075535 14 1 0.000377887 -0.000081379 0.000013134 15 6 0.001100729 -0.000858811 0.000049011 16 6 -0.000446951 -0.002033546 0.001534617 17 6 -0.002604380 0.003072222 0.000943094 18 6 -0.000131758 0.000356097 -0.001310855 19 8 0.000448165 -0.001128346 0.000604060 20 1 0.000174825 0.000101846 -0.000344263 21 1 0.000697022 -0.000190882 -0.000347625 22 8 0.000170011 0.000843484 0.000093367 23 8 0.000196065 -0.000327785 0.000181554 ------------------------------------------------------------------- Cartesian Forces: Max 0.005558000 RMS 0.001479273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006693334 RMS 0.000683276 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03019 -0.00011 0.00123 0.00783 0.01038 Eigenvalues --- 0.01263 0.01322 0.01530 0.01728 0.02269 Eigenvalues --- 0.02303 0.02558 0.02698 0.02957 0.03402 Eigenvalues --- 0.03541 0.03639 0.03864 0.04017 0.04064 Eigenvalues --- 0.04430 0.04773 0.05191 0.05759 0.06275 Eigenvalues --- 0.06584 0.06693 0.07353 0.08202 0.08747 Eigenvalues --- 0.10023 0.10445 0.11889 0.12328 0.13185 Eigenvalues --- 0.14078 0.16539 0.17349 0.18907 0.21049 Eigenvalues --- 0.21550 0.22571 0.23244 0.26227 0.27569 Eigenvalues --- 0.28207 0.28962 0.30839 0.31366 0.32132 Eigenvalues --- 0.32310 0.33276 0.33862 0.34100 0.34240 Eigenvalues --- 0.34811 0.34907 0.36354 0.36450 0.45832 Eigenvalues --- 0.52580 0.92966 0.944041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D81 D83 1 0.57923 0.52827 0.14422 -0.14175 -0.13552 D28 D4 D90 R15 D33 1 0.13417 -0.12841 -0.12485 0.12475 -0.11754 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05474 -0.08235 -0.00158 -0.03019 2 R2 0.00238 0.00089 -0.00053 -0.00011 3 R3 0.01649 0.00141 0.00007 0.00123 4 R4 -0.44094 0.57923 -0.00036 0.00783 5 R5 0.05261 -0.06372 0.00006 0.01038 6 R6 0.00257 0.00052 -0.00026 0.01263 7 R7 0.02504 -0.03400 0.00001 0.01322 8 R8 -0.46730 0.52827 0.00078 0.01530 9 R9 -0.04144 0.07312 0.00010 0.01728 10 R10 -0.00027 0.00061 0.00047 0.02269 11 R11 -0.00024 0.00004 0.00018 0.02303 12 R12 -0.00343 -0.00041 0.00000 0.02558 13 R13 -0.00198 0.00083 0.00042 0.02698 14 R14 0.00514 0.00552 0.00048 0.02957 15 R15 0.09564 0.12475 -0.00019 0.03402 16 R16 -0.00190 -0.00063 0.00011 0.03541 17 R17 0.00056 0.00177 -0.00036 0.03639 18 R18 0.01814 -0.02015 -0.00010 0.03864 19 R19 0.00232 0.01028 0.00021 0.04017 20 R20 -0.00206 0.00012 -0.00034 0.04064 21 R21 0.06720 -0.10231 0.00054 0.04430 22 R22 0.01509 -0.01257 0.00059 0.04773 23 R23 0.01667 -0.01799 -0.00098 0.05191 24 R24 0.00694 -0.00144 0.00067 0.05759 25 R25 0.00383 0.00981 0.00012 0.06275 26 R26 -0.00205 -0.00071 -0.00073 0.06584 27 A1 -0.02516 0.00455 -0.00043 0.06693 28 A2 -0.02206 0.03857 -0.00061 0.07353 29 A3 0.00904 -0.02170 -0.00033 0.08202 30 A4 -0.01575 0.00403 0.00027 0.08747 31 A5 0.05192 -0.01035 -0.00012 0.10023 32 A6 0.07846 -0.07145 0.00078 0.10445 33 A7 -0.02193 -0.00023 -0.00060 0.11889 34 A8 -0.03046 0.03627 -0.00118 0.12328 35 A9 0.02195 -0.01727 -0.00016 0.13185 36 A10 -0.00660 0.01258 0.00029 0.14078 37 A11 0.03999 -0.03820 -0.00038 0.16539 38 A12 0.07767 -0.05865 -0.00010 0.17349 39 A13 -0.01863 0.02273 0.00177 0.18907 40 A14 0.00974 -0.00150 -0.00139 0.21049 41 A15 0.02161 -0.02646 -0.00137 0.21550 42 A16 -0.01853 0.00115 0.00053 0.22571 43 A17 0.01059 0.01012 -0.00189 0.23244 44 A18 0.02176 -0.01380 -0.00140 0.26227 45 A19 0.00219 0.01941 0.00502 0.27569 46 A20 0.00191 -0.01898 -0.00351 0.28207 47 A21 -0.01039 0.01001 -0.00242 0.28962 48 A22 0.01096 -0.00325 0.00067 0.30839 49 A23 -0.00926 -0.00145 -0.00246 0.31366 50 A24 0.00647 -0.00768 0.00189 0.32132 51 A25 -0.06931 0.08033 -0.00040 0.32310 52 A26 -0.02684 0.01476 -0.00028 0.33276 53 A27 0.01309 -0.01875 0.00038 0.33862 54 A28 -0.00078 0.00774 -0.00017 0.34100 55 A29 0.00558 -0.01434 0.00016 0.34240 56 A30 0.00763 0.01140 -0.00052 0.34811 57 A31 0.00370 -0.00384 0.00007 0.34907 58 A32 0.00665 -0.01066 -0.00023 0.36354 59 A33 -0.00707 0.00350 -0.00019 0.36450 60 A34 0.00047 0.00761 0.00101 0.45832 61 A35 0.04268 -0.07844 -0.00014 0.52580 62 A36 0.01087 -0.02410 -0.00046 0.92966 63 A37 0.10136 -0.01826 -0.00032 0.94404 64 A38 -0.01016 0.01094 0.000001000.00000 65 A39 -0.00812 0.03507 0.000001000.00000 66 A40 -0.05890 0.01138 0.000001000.00000 67 A41 0.01989 -0.01694 0.000001000.00000 68 A42 0.04314 -0.10862 0.000001000.00000 69 A43 0.10068 0.00474 0.000001000.00000 70 A44 -0.00909 0.03609 0.000001000.00000 71 A45 -0.06388 0.00011 0.000001000.00000 72 A46 -0.00564 0.01608 0.000001000.00000 73 A47 0.00606 -0.02610 0.000001000.00000 74 A48 -0.00651 0.00850 0.000001000.00000 75 A49 0.00049 0.01811 0.000001000.00000 76 A50 0.01395 -0.00316 0.000001000.00000 77 A51 -0.07110 0.00063 0.000001000.00000 78 D1 -0.03861 -0.00469 0.000001000.00000 79 D2 0.02378 -0.01759 0.000001000.00000 80 D3 0.11222 -0.11551 0.000001000.00000 81 D4 0.17460 -0.12841 0.000001000.00000 82 D5 0.02025 -0.02880 0.000001000.00000 83 D6 0.08264 -0.04171 0.000001000.00000 84 D7 -0.11205 0.09197 0.000001000.00000 85 D8 -0.11238 0.07063 0.000001000.00000 86 D9 -0.10117 0.05964 0.000001000.00000 87 D10 0.03820 -0.01654 0.000001000.00000 88 D11 0.03786 -0.03788 0.000001000.00000 89 D12 0.04907 -0.04887 0.000001000.00000 90 D13 -0.05936 0.03239 0.000001000.00000 91 D14 -0.05969 0.01104 0.000001000.00000 92 D15 -0.04848 0.00006 0.000001000.00000 93 D16 0.01029 -0.00094 0.000001000.00000 94 D17 -0.00122 0.00551 0.000001000.00000 95 D18 -0.01344 -0.00319 0.000001000.00000 96 D19 0.00154 -0.00537 0.000001000.00000 97 D20 -0.00997 0.00108 0.000001000.00000 98 D21 -0.02218 -0.00762 0.000001000.00000 99 D22 0.01198 -0.01892 0.000001000.00000 100 D23 0.00047 -0.01247 0.000001000.00000 101 D24 -0.01175 -0.02117 0.000001000.00000 102 D25 0.03196 -0.01895 0.000001000.00000 103 D26 -0.02598 0.00746 0.000001000.00000 104 D27 -0.11979 0.10775 0.000001000.00000 105 D28 -0.17773 0.13417 0.000001000.00000 106 D29 -0.02182 0.03672 0.000001000.00000 107 D30 -0.07976 0.06314 0.000001000.00000 108 D31 0.08890 -0.09731 0.000001000.00000 109 D32 0.10397 -0.10153 0.000001000.00000 110 D33 0.10698 -0.11754 0.000001000.00000 111 D34 -0.06309 0.02338 0.000001000.00000 112 D35 -0.04802 0.01916 0.000001000.00000 113 D36 -0.04501 0.00315 0.000001000.00000 114 D37 0.02144 -0.04816 0.000001000.00000 115 D38 0.03651 -0.05238 0.000001000.00000 116 D39 0.03952 -0.06840 0.000001000.00000 117 D40 0.00425 -0.03403 0.000001000.00000 118 D41 -0.00420 -0.00904 0.000001000.00000 119 D42 0.01591 -0.00790 0.000001000.00000 120 D43 0.01014 -0.01847 0.000001000.00000 121 D44 0.00169 0.00653 0.000001000.00000 122 D45 0.02180 0.00766 0.000001000.00000 123 D46 -0.00609 -0.01274 0.000001000.00000 124 D47 -0.01454 0.01226 0.000001000.00000 125 D48 0.00557 0.01340 0.000001000.00000 126 D49 0.01014 0.00893 0.000001000.00000 127 D50 -0.05042 0.01814 0.000001000.00000 128 D51 0.06642 -0.01375 0.000001000.00000 129 D52 0.00587 -0.00453 0.000001000.00000 130 D53 0.05175 -0.04681 0.000001000.00000 131 D54 0.04259 -0.03228 0.000001000.00000 132 D55 0.03310 -0.02027 0.000001000.00000 133 D56 0.00384 0.01372 0.000001000.00000 134 D57 0.00056 0.03754 0.000001000.00000 135 D58 -0.01184 0.04429 0.000001000.00000 136 D59 0.01601 -0.01851 0.000001000.00000 137 D60 0.01273 0.00531 0.000001000.00000 138 D61 0.00033 0.01206 0.000001000.00000 139 D62 0.00398 -0.00886 0.000001000.00000 140 D63 0.00071 0.01495 0.000001000.00000 141 D64 -0.01169 0.02171 0.000001000.00000 142 D65 0.07437 -0.02970 0.000001000.00000 143 D66 -0.05219 0.03849 0.000001000.00000 144 D67 -0.02660 -0.01508 0.000001000.00000 145 D68 -0.19406 0.09928 0.000001000.00000 146 D69 -0.04704 0.08342 0.000001000.00000 147 D70 -0.02145 0.02986 0.000001000.00000 148 D71 -0.18891 0.14422 0.000001000.00000 149 D72 0.03994 0.03625 0.000001000.00000 150 D73 0.03541 -0.00384 0.000001000.00000 151 D74 -0.00234 0.01173 0.000001000.00000 152 D75 0.05040 -0.10257 0.000001000.00000 153 D76 -0.12242 0.01954 0.000001000.00000 154 D77 -0.05052 0.10505 0.000001000.00000 155 D78 0.00221 -0.00925 0.000001000.00000 156 D79 -0.17061 0.11286 0.000001000.00000 157 D80 0.11365 -0.02745 0.000001000.00000 158 D81 0.16639 -0.14175 0.000001000.00000 159 D82 -0.00643 -0.01964 0.000001000.00000 160 D83 0.09636 -0.13552 0.000001000.00000 161 D84 -0.08895 0.00473 0.000001000.00000 162 D85 0.05885 -0.02009 0.000001000.00000 163 D86 0.05462 -0.06905 0.000001000.00000 164 D87 0.02304 0.03100 0.000001000.00000 165 D88 0.01881 -0.01796 0.000001000.00000 166 D89 0.20088 -0.07589 0.000001000.00000 167 D90 0.19665 -0.12485 0.000001000.00000 168 D91 -0.03850 -0.04347 0.000001000.00000 169 D92 -0.03479 0.00024 0.000001000.00000 RFO step: Lambda0=8.221184728D-05 Lambda=-8.19094487D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.09223738 RMS(Int)= 0.00479609 Iteration 2 RMS(Cart)= 0.00570597 RMS(Int)= 0.00179347 Iteration 3 RMS(Cart)= 0.00002393 RMS(Int)= 0.00179333 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00179333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63772 -0.00119 0.00000 -0.02345 -0.02275 2.61497 R2 2.05574 -0.00025 0.00000 -0.00108 -0.00108 2.05466 R3 2.87243 -0.00243 0.00000 -0.01494 -0.01577 2.85666 R4 4.24103 -0.00094 0.00000 -0.00699 -0.00668 4.23435 R5 2.65081 -0.00669 0.00000 -0.07561 -0.07548 2.57533 R6 2.05493 0.00012 0.00000 0.00122 0.00122 2.05615 R7 2.85888 0.00076 0.00000 0.00873 0.01015 2.86903 R8 4.25455 -0.00061 0.00000 0.10042 0.09670 4.35126 R9 2.64402 0.00044 0.00000 0.01104 0.01190 2.65591 R10 2.05356 -0.00017 0.00000 -0.00010 -0.00010 2.05346 R11 2.05341 -0.00003 0.00000 -0.00007 -0.00007 2.05334 R12 2.06887 0.00017 0.00000 0.00419 0.00478 2.07365 R13 2.07452 0.00021 0.00000 0.00034 0.00034 2.07485 R14 2.94809 -0.00141 0.00000 -0.00354 -0.00428 2.94381 R15 4.35168 0.00043 0.00000 -0.19222 -0.19034 4.16134 R16 2.07527 -0.00012 0.00000 -0.00064 -0.00064 2.07464 R17 2.06918 0.00001 0.00000 0.00138 0.00138 2.07056 R18 2.79345 0.00089 0.00000 -0.01354 -0.01319 2.78026 R19 2.64891 -0.00051 0.00000 0.01102 0.01055 2.65946 R20 2.27160 -0.00066 0.00000 -0.00132 -0.00132 2.27028 R21 2.63649 0.00153 0.00000 0.01277 0.01352 2.65001 R22 2.04358 0.00008 0.00000 -0.00756 -0.00658 2.03701 R23 2.79677 -0.00005 0.00000 0.00770 0.00781 2.80458 R24 2.04420 0.00000 0.00000 0.00120 0.00120 2.04540 R25 2.64119 0.00111 0.00000 -0.00440 -0.00521 2.63598 R26 2.27150 -0.00022 0.00000 -0.00145 -0.00145 2.27005 A1 2.07069 0.00075 0.00000 -0.00736 -0.00796 2.06273 A2 2.08327 -0.00082 0.00000 0.00757 0.00825 2.09152 A3 1.73771 -0.00025 0.00000 -0.02683 -0.02640 1.71132 A4 2.03513 -0.00005 0.00000 0.00713 0.00717 2.04230 A5 1.72660 -0.00034 0.00000 -0.01188 -0.00996 1.71664 A6 1.65394 0.00084 0.00000 0.02385 0.02055 1.67449 A7 2.07054 0.00013 0.00000 -0.00346 -0.00392 2.06663 A8 2.10016 -0.00076 0.00000 0.00052 0.00051 2.10067 A9 1.72313 0.00072 0.00000 0.02552 0.02687 1.75000 A10 2.03120 0.00039 0.00000 0.00308 0.00415 2.03535 A11 1.72915 -0.00023 0.00000 0.00506 0.00567 1.73483 A12 1.63722 0.00004 0.00000 -0.03159 -0.03499 1.60223 A13 2.06660 0.00053 0.00000 0.00430 0.00340 2.07000 A14 2.09122 -0.00021 0.00000 0.00795 0.00820 2.09942 A15 2.09609 -0.00030 0.00000 -0.00603 -0.00601 2.09008 A16 2.06292 0.00028 0.00000 0.00525 0.00500 2.06792 A17 2.09711 -0.00011 0.00000 -0.00017 0.00003 2.09714 A18 2.09351 -0.00013 0.00000 -0.00252 -0.00270 2.09081 A19 1.91865 0.00003 0.00000 0.00723 0.00915 1.92780 A20 1.87367 0.00002 0.00000 -0.00247 -0.00321 1.87046 A21 1.96230 0.00047 0.00000 0.00016 0.00037 1.96268 A22 1.84354 0.00011 0.00000 0.00031 0.00219 1.84574 A23 1.95111 -0.00047 0.00000 -0.01027 -0.01420 1.93690 A24 1.90911 -0.00017 0.00000 0.00536 0.00626 1.91537 A25 1.78679 -0.00001 0.00000 0.01413 0.00805 1.79484 A26 1.96784 -0.00022 0.00000 -0.00161 -0.00310 1.96475 A27 1.86318 0.00028 0.00000 0.00896 0.00974 1.87292 A28 1.93106 -0.00008 0.00000 -0.00108 -0.00093 1.93013 A29 1.90853 -0.00026 0.00000 0.00203 0.00317 1.91170 A30 1.94210 0.00022 0.00000 -0.00411 -0.00435 1.93776 A31 1.84516 0.00008 0.00000 -0.00369 -0.00393 1.84123 A32 1.87591 -0.00014 0.00000 -0.01119 -0.01092 1.86499 A33 2.28095 0.00070 0.00000 0.01099 0.01081 2.29176 A34 2.12628 -0.00055 0.00000 0.00034 0.00017 2.12644 A35 1.70899 0.00023 0.00000 -0.04287 -0.03739 1.67160 A36 1.87256 -0.00025 0.00000 -0.01897 -0.02392 1.84864 A37 1.57202 0.00030 0.00000 0.00302 0.00128 1.57331 A38 1.87373 0.00025 0.00000 0.01802 0.01701 1.89074 A39 2.09128 0.00014 0.00000 0.03532 0.03339 2.12467 A40 2.21215 -0.00052 0.00000 -0.02504 -0.02313 2.18903 A41 1.86997 -0.00036 0.00000 0.00771 0.00278 1.87275 A42 1.69429 0.00108 0.00000 0.07381 0.07676 1.77104 A43 1.57358 -0.00010 0.00000 -0.02421 -0.02205 1.55154 A44 1.87828 -0.00065 0.00000 -0.01954 -0.01935 1.85894 A45 2.21057 0.00032 0.00000 0.00819 0.00809 2.21866 A46 2.09527 0.00010 0.00000 -0.01186 -0.01313 2.08215 A47 1.87362 0.00038 0.00000 0.00808 0.00809 1.88172 A48 2.28089 0.00020 0.00000 -0.00645 -0.00650 2.27439 A49 2.12861 -0.00059 0.00000 -0.00183 -0.00196 2.12664 A50 1.90866 0.00015 0.00000 0.00100 0.00112 1.90977 A51 1.78809 -0.00023 0.00000 0.11517 0.10979 1.89788 D1 -2.97367 0.00006 0.00000 0.00272 0.00315 -2.97052 D2 -0.09133 0.00023 0.00000 0.01333 0.01298 -0.07835 D3 0.63530 0.00036 0.00000 -0.01625 -0.01645 0.61885 D4 -2.76555 0.00053 0.00000 -0.00563 -0.00661 -2.77216 D5 -1.12811 -0.00025 0.00000 -0.03029 -0.02687 -1.15498 D6 1.75423 -0.00008 0.00000 -0.01967 -0.01703 1.73720 D7 -0.63019 0.00019 0.00000 0.06049 0.05974 -0.57046 D8 1.46587 -0.00008 0.00000 0.06795 0.06826 1.53413 D9 -2.81775 0.00013 0.00000 0.06799 0.06853 -2.74922 D10 2.96949 0.00027 0.00000 0.04571 0.04433 3.01382 D11 -1.21763 0.00000 0.00000 0.05317 0.05285 -1.16477 D12 0.78194 0.00021 0.00000 0.05321 0.05312 0.83506 D13 1.18109 0.00022 0.00000 0.04512 0.04313 1.22422 D14 -3.00602 -0.00005 0.00000 0.05258 0.05165 -2.95438 D15 -1.00646 0.00016 0.00000 0.05262 0.05192 -0.95454 D16 0.97218 -0.00076 0.00000 0.13489 0.13479 1.10698 D17 -0.96415 -0.00038 0.00000 0.12610 0.12463 -0.83952 D18 -3.06427 -0.00055 0.00000 0.13601 0.13552 -2.92875 D19 3.08809 -0.00014 0.00000 0.11599 0.11666 -3.07843 D20 1.15176 0.00024 0.00000 0.10720 0.10650 1.25826 D21 -0.94836 0.00007 0.00000 0.11711 0.11739 -0.83097 D22 -1.13730 -0.00006 0.00000 0.12650 0.12675 -1.01055 D23 -3.07363 0.00032 0.00000 0.11771 0.11658 -2.95705 D24 1.10943 0.00015 0.00000 0.12762 0.12748 1.23691 D25 2.97018 0.00003 0.00000 0.00439 0.00275 2.97293 D26 0.08583 0.00002 0.00000 -0.02150 -0.02188 0.06395 D27 -0.60865 -0.00047 0.00000 0.00550 0.00564 -0.60301 D28 2.79018 -0.00048 0.00000 -0.02040 -0.01899 2.77119 D29 1.13056 -0.00018 0.00000 -0.01604 -0.01917 1.11140 D30 -1.75379 -0.00019 0.00000 -0.04193 -0.04380 -1.79759 D31 2.73413 0.00047 0.00000 0.02766 0.02367 2.75780 D32 -1.55195 0.00063 0.00000 0.03037 0.02917 -1.52278 D33 0.54845 0.00072 0.00000 0.03547 0.03503 0.58348 D34 -0.83524 -0.00007 0.00000 0.02718 0.02459 -0.81065 D35 1.16186 0.00009 0.00000 0.02989 0.03009 1.19195 D36 -3.02093 0.00017 0.00000 0.03498 0.03595 -2.98498 D37 0.94652 -0.00024 0.00000 0.01695 0.01345 0.95997 D38 2.94363 -0.00008 0.00000 0.01966 0.01895 2.96257 D39 -1.23916 0.00000 0.00000 0.02476 0.02481 -1.21435 D40 0.93939 0.00042 0.00000 0.13718 0.13774 1.07713 D41 -0.99832 0.00013 0.00000 0.13937 0.13899 -0.85933 D42 3.03640 0.00063 0.00000 0.16992 0.16886 -3.07792 D43 -1.17297 0.00015 0.00000 0.13230 0.13238 -1.04059 D44 -3.11068 -0.00014 0.00000 0.13450 0.13362 -2.97706 D45 0.92404 0.00036 0.00000 0.16504 0.16350 1.08754 D46 3.05967 -0.00023 0.00000 0.13512 0.13464 -3.08887 D47 1.12196 -0.00052 0.00000 0.13732 0.13589 1.25785 D48 -1.12650 -0.00002 0.00000 0.16787 0.16576 -0.96074 D49 -0.00304 0.00031 0.00000 -0.01243 -0.01179 -0.01483 D50 -2.88593 0.00013 0.00000 -0.02339 -0.02200 -2.90793 D51 2.88057 0.00033 0.00000 0.01566 0.01485 2.89543 D52 -0.00232 0.00016 0.00000 0.00471 0.00464 0.00232 D53 -0.60435 0.00035 0.00000 -0.10292 -0.10390 -0.70825 D54 -2.62061 0.00025 0.00000 -0.10370 -0.10579 -2.72640 D55 1.58773 0.00064 0.00000 -0.10480 -0.10700 1.48073 D56 0.04969 -0.00004 0.00000 -0.05820 -0.05733 -0.00764 D57 -2.02008 -0.00008 0.00000 -0.06978 -0.06972 -2.08980 D58 2.23124 -0.00015 0.00000 -0.06410 -0.06430 2.16694 D59 -2.11814 -0.00008 0.00000 -0.05999 -0.05879 -2.17694 D60 2.09527 -0.00012 0.00000 -0.07156 -0.07119 2.02408 D61 0.06341 -0.00019 0.00000 -0.06589 -0.06577 -0.00236 D62 2.12950 0.00017 0.00000 -0.05761 -0.05692 2.07259 D63 0.05973 0.00013 0.00000 -0.06919 -0.06931 -0.00958 D64 -1.97213 0.00006 0.00000 -0.06351 -0.06389 -2.03602 D65 -0.34543 -0.00012 0.00000 0.18046 0.18571 -0.15972 D66 -1.84230 0.00011 0.00000 0.06927 0.07251 -1.76980 D67 0.09446 -0.00001 0.00000 0.03696 0.03643 0.13089 D68 2.78885 -0.00041 0.00000 0.08430 0.08817 2.87702 D69 1.28768 0.00022 0.00000 0.08318 0.08506 1.37274 D70 -3.05875 0.00011 0.00000 0.05087 0.04898 -3.00977 D71 -0.36436 -0.00029 0.00000 0.09822 0.10073 -0.26363 D72 -0.15845 -0.00001 0.00000 -0.02869 -0.02719 -0.18564 D73 2.99350 -0.00013 0.00000 -0.04120 -0.03838 2.95512 D74 0.01747 -0.00049 0.00000 -0.15739 -0.15551 -0.13803 D75 1.82362 0.00032 0.00000 -0.07929 -0.07608 1.74755 D76 -1.78866 -0.00021 0.00000 -0.13544 -0.13220 -1.92086 D77 -1.80440 -0.00074 0.00000 -0.10890 -0.11064 -1.91503 D78 0.00175 0.00007 0.00000 -0.03079 -0.03121 -0.02945 D79 2.67266 -0.00046 0.00000 -0.08695 -0.08733 2.58533 D80 1.82447 -0.00055 0.00000 -0.18184 -0.18415 1.64032 D81 -2.65256 0.00026 0.00000 -0.10373 -0.10473 -2.75729 D82 0.01834 -0.00027 0.00000 -0.15989 -0.16085 -0.14251 D83 2.38962 0.00063 0.00000 -0.14375 -0.14832 2.24130 D84 -1.29311 0.00041 0.00000 -0.06980 -0.07254 -1.36565 D85 1.83188 -0.00019 0.00000 0.04493 0.04157 1.87345 D86 -1.29763 -0.00021 0.00000 0.06441 0.06133 -1.23631 D87 -0.09759 -0.00006 0.00000 0.01306 0.01406 -0.08353 D88 3.05609 -0.00008 0.00000 0.03254 0.03381 3.08990 D89 -2.80539 0.00034 0.00000 0.05818 0.05794 -2.74746 D90 0.34828 0.00032 0.00000 0.07766 0.07769 0.42597 D91 0.15920 0.00013 0.00000 0.01151 0.00983 0.16903 D92 -2.99319 0.00015 0.00000 -0.00596 -0.00795 -3.00114 Item Value Threshold Converged? Maximum Force 0.006693 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.475613 0.001800 NO RMS Displacement 0.092105 0.001200 NO Predicted change in Energy=-6.703704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418582 1.380838 0.074713 2 6 0 -1.330832 -1.314220 0.415362 3 6 0 -1.111283 -0.520624 1.501295 4 6 0 -1.163715 0.874197 1.336938 5 1 0 -1.298797 2.449868 -0.083387 6 1 0 -1.134096 -2.380571 0.505226 7 1 0 -0.692386 -0.940985 2.411580 8 1 0 -0.783286 1.524757 2.119690 9 6 0 -2.321907 -0.893214 -0.654936 10 1 0 -2.103958 -1.403702 -1.601523 11 1 0 -3.310179 -1.254920 -0.341863 12 6 0 -2.364907 0.651540 -0.851443 13 1 0 -3.377247 1.020326 -0.640641 14 1 0 -2.166670 0.920753 -1.894884 15 6 0 1.494865 -1.161323 0.040683 16 6 0 0.458831 -0.711400 -0.902068 17 6 0 0.463532 0.690708 -0.926381 18 6 0 1.493597 1.125983 0.049383 19 8 0 1.980838 -0.012250 0.691855 20 1 0 0.095588 -1.348743 -1.691877 21 1 0 0.226217 1.330232 -1.766763 22 8 0 1.920826 -2.257285 0.287143 23 8 0 1.880722 2.227642 0.331345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.717918 0.000000 3 C 2.396899 1.362808 0.000000 4 C 1.383783 2.380420 1.405449 0.000000 5 H 1.087277 3.797122 3.371973 2.125632 0.000000 6 H 3.796639 1.088065 2.109995 3.359485 4.868956 7 H 3.373303 2.128804 1.086645 2.161456 4.253291 8 H 2.146216 3.356237 2.161845 1.086579 2.444408 9 C 2.553369 1.518227 2.500753 2.903913 3.542544 10 H 3.321621 2.161841 3.375309 3.835028 4.219363 11 H 3.270916 2.120076 2.961683 3.458153 4.223496 12 C 1.511678 2.557013 2.912201 2.506282 2.227215 13 H 2.116144 3.279187 3.478075 2.971851 2.583423 14 H 2.156530 3.321289 3.837373 3.384193 2.524463 15 C 3.866771 2.854527 3.055469 3.590498 4.567346 16 C 2.975944 2.302586 2.877117 3.187464 3.708519 17 C 2.240719 3.006618 3.137033 2.793603 2.628895 18 C 2.923419 3.750457 3.406576 2.963529 3.093181 19 O 3.725267 3.569136 3.236487 3.330186 4.173612 20 H 3.586664 2.544861 3.512643 3.962452 4.354423 21 H 2.469607 3.765527 3.986825 3.431157 2.532392 22 O 4.942945 3.388080 3.699168 4.519142 5.714942 23 O 3.415896 4.781833 4.227747 3.480177 3.214145 6 7 8 9 10 6 H 0.000000 7 H 2.429342 0.000000 8 H 4.240418 2.484622 0.000000 9 C 2.229149 3.472916 3.989045 0.000000 10 H 2.516604 4.279210 4.916042 1.097327 0.000000 11 H 2.592294 3.812197 4.491217 1.097965 1.750385 12 C 3.542477 3.997597 3.477306 1.557795 2.203346 13 H 4.232120 4.513455 3.821323 2.185311 2.901805 14 H 4.210164 4.917846 4.288982 2.202736 2.343733 15 C 2.934928 3.233229 4.089898 3.888897 3.963221 16 C 2.702595 3.515433 3.959074 2.797612 2.745252 17 C 3.746287 3.891087 3.395400 3.215767 3.381475 18 C 4.405506 3.825030 3.103125 4.373933 4.697574 19 O 3.917472 3.311515 3.470084 4.593861 4.886848 20 H 2.721039 4.198277 4.853603 2.669651 2.202088 21 H 4.558776 4.843636 4.020130 3.559888 3.596028 22 O 3.065176 3.615903 4.997428 4.555106 4.527091 23 O 5.509536 4.581317 3.284686 5.326780 5.727156 11 12 13 14 15 11 H 0.000000 12 C 2.188104 0.000000 13 H 2.295759 1.097850 0.000000 14 H 2.907411 1.095693 1.746006 0.000000 15 C 4.821157 4.356627 5.381568 4.635547 0.000000 16 C 3.848984 3.135867 4.216956 3.246978 1.471250 17 C 4.285793 2.829702 3.865473 2.812273 2.329996 18 C 5.375689 3.990568 4.920612 4.149680 2.287323 19 O 5.532419 4.659172 5.617013 4.976297 1.407325 20 H 3.664777 3.280472 4.333379 3.210862 2.234920 21 H 4.606457 2.830611 3.788027 2.431048 3.329290 22 O 5.363189 5.303314 6.298658 5.618611 1.201381 23 O 6.287042 4.680646 5.481661 4.800566 3.423223 16 17 18 19 20 16 C 0.000000 17 C 1.402327 0.000000 18 C 2.313434 1.484121 0.000000 19 O 2.312121 2.327027 1.394901 0.000000 20 H 1.077938 2.209236 3.333269 3.320023 0.000000 21 H 2.229365 1.082381 2.224040 3.305412 2.683203 22 O 2.437501 3.505283 3.418414 2.282011 2.841384 23 O 3.490136 2.439769 1.201258 2.270927 4.480029 21 22 23 21 H 0.000000 22 O 4.467718 0.000000 23 O 2.818650 4.485324 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 -1.400150 -1.356378 -0.132633 2 6 0 -1.233865 1.334707 -0.475394 3 6 0 -0.910682 0.530626 -1.527180 4 6 0 -1.002426 -0.862114 -1.362420 5 1 0 -1.314925 -2.426003 0.042894 6 1 0 -1.011880 2.397353 -0.548830 7 1 0 -0.389305 0.938521 -2.388914 8 1 0 -0.549857 -1.523560 -2.096124 9 6 0 -2.341303 0.935845 0.483513 10 1 0 -2.218980 1.449344 1.445533 11 1 0 -3.284151 1.310257 0.063538 12 6 0 -2.429496 -0.606733 0.682013 13 1 0 -3.418772 -0.961666 0.364791 14 1 0 -2.349456 -0.871884 1.742121 15 6 0 1.532029 1.141866 0.203554 16 6 0 0.393235 0.713910 1.030947 17 6 0 0.373305 -0.687915 1.062706 18 6 0 1.495862 -1.145169 0.206318 19 8 0 2.067475 -0.018730 -0.385409 20 1 0 -0.043221 1.361931 1.773594 21 1 0 0.036547 -1.318142 1.875699 22 8 0 1.999258 2.229620 -0.000907 23 8 0 1.893885 -2.254393 -0.026540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2254038 0.8456365 0.6456302 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5758547713 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.32D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999382 0.031165 -0.004427 0.015663 Ang= 4.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681622388 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000848411 0.004965045 -0.001964584 2 6 -0.006658715 -0.016418264 -0.017524127 3 6 0.003104290 0.012848616 0.017486241 4 6 0.000612342 -0.001584917 0.006675238 5 1 -0.000881657 0.000342054 -0.000930517 6 1 -0.000120490 -0.000227947 -0.001888710 7 1 0.000626568 0.000463656 0.000172351 8 1 0.000401795 0.000057532 -0.000199217 9 6 0.000887994 -0.000648153 -0.000695585 10 1 -0.001330066 0.000460720 0.001725822 11 1 -0.000030529 0.000482847 0.000260910 12 6 -0.000112842 -0.001540840 -0.002236791 13 1 0.000182859 0.000127535 0.000479631 14 1 0.000290288 0.000194307 0.000065876 15 6 0.000155512 0.002900553 0.000172418 16 6 -0.001633150 0.010453864 -0.002659218 17 6 0.003275609 -0.009111821 0.000240209 18 6 -0.002538642 0.000296454 0.001932333 19 8 0.001665529 -0.001465832 -0.000187073 20 1 0.001705381 -0.003090526 -0.000979370 21 1 -0.001295342 -0.001171292 -0.000198100 22 8 -0.000419859 0.000366145 0.000739590 23 8 0.001264715 0.001300265 -0.000487329 ------------------------------------------------------------------- Cartesian Forces: Max 0.017524127 RMS 0.004594526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021573236 RMS 0.002000746 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03021 -0.00688 0.00121 0.00730 0.00913 Eigenvalues --- 0.01259 0.01322 0.01515 0.01727 0.02247 Eigenvalues --- 0.02311 0.02565 0.02693 0.02920 0.03374 Eigenvalues --- 0.03529 0.03644 0.03881 0.04010 0.04065 Eigenvalues --- 0.04455 0.04732 0.05169 0.05738 0.06246 Eigenvalues --- 0.06585 0.06695 0.07325 0.08229 0.08732 Eigenvalues --- 0.10076 0.10551 0.11873 0.12285 0.13137 Eigenvalues --- 0.14043 0.16413 0.17352 0.18952 0.21152 Eigenvalues --- 0.21501 0.22566 0.23190 0.26181 0.27100 Eigenvalues --- 0.28547 0.29457 0.30836 0.31922 0.32194 Eigenvalues --- 0.32960 0.33284 0.33859 0.34098 0.34240 Eigenvalues --- 0.34838 0.34908 0.36365 0.36451 0.45339 Eigenvalues --- 0.52433 0.92948 0.943911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D81 D83 1 0.57709 0.52707 0.15108 -0.14292 -0.13619 D28 D4 D90 R15 D33 1 0.13232 -0.12745 -0.12280 0.12128 -0.11668 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05402 -0.08241 0.00029 -0.03021 2 R2 0.00246 0.00083 -0.00103 -0.00688 3 R3 0.02264 -0.00449 -0.00087 0.00121 4 R4 -0.42386 0.57709 0.00008 0.00730 5 R5 0.06847 -0.07837 0.00113 0.00913 6 R6 0.00213 0.00059 0.00040 0.01259 7 R7 0.01904 -0.02988 -0.00034 0.01322 8 R8 -0.47508 0.52707 -0.00073 0.01515 9 R9 -0.04210 0.07293 -0.00028 0.01727 10 R10 -0.00024 0.00061 -0.00016 0.02247 11 R11 -0.00021 0.00004 -0.00055 0.02311 12 R12 -0.00314 0.00033 -0.00075 0.02565 13 R13 -0.00196 0.00078 0.00009 0.02693 14 R14 0.00641 0.00389 -0.00123 0.02920 15 R15 0.13217 0.12128 0.00024 0.03374 16 R16 -0.00163 -0.00064 -0.00030 0.03529 17 R17 0.00018 0.00175 0.00145 0.03644 18 R18 0.01843 -0.01895 -0.00120 0.03881 19 R19 -0.00119 0.01276 -0.00078 0.04010 20 R20 -0.00161 0.00008 0.00126 0.04065 21 R21 0.06011 -0.09932 -0.00178 0.04455 22 R22 0.01408 -0.01514 -0.00220 0.04732 23 R23 0.01532 -0.01922 0.00136 0.05169 24 R24 0.00622 -0.00124 -0.00126 0.05738 25 R25 0.00565 0.00831 -0.00058 0.06246 26 R26 -0.00157 -0.00080 -0.00009 0.06585 27 A1 -0.01972 0.00016 -0.00148 0.06695 28 A2 -0.01937 0.03846 -0.00070 0.07325 29 A3 0.00868 -0.01963 -0.00150 0.08229 30 A4 -0.01943 0.00677 -0.00107 0.08732 31 A5 0.04983 -0.01092 -0.00090 0.10076 32 A6 0.07567 -0.07268 -0.00214 0.10551 33 A7 -0.02241 0.00052 0.00169 0.11873 34 A8 -0.02713 0.03851 0.00169 0.12285 35 A9 0.01374 -0.01629 -0.00266 0.13137 36 A10 -0.00571 0.00878 0.00005 0.14043 37 A11 0.03580 -0.03880 -0.00040 0.16413 38 A12 0.08239 -0.05735 -0.00025 0.17352 39 A13 -0.01645 0.01847 -0.00534 0.18952 40 A14 0.00587 0.00109 0.00466 0.21152 41 A15 0.02001 -0.02411 -0.00046 0.21501 42 A16 -0.02139 0.00412 -0.00109 0.22566 43 A17 0.01081 0.00950 0.00198 0.23190 44 A18 0.02226 -0.01586 0.00063 0.26181 45 A19 -0.00008 0.02052 -0.00381 0.27100 46 A20 0.00285 -0.02056 -0.00534 0.28547 47 A21 -0.01257 0.01320 0.01065 0.29457 48 A22 0.00881 -0.00216 -0.00084 0.30836 49 A23 -0.00230 -0.00533 -0.00663 0.31922 50 A24 0.00491 -0.00746 0.00107 0.32194 51 A25 -0.06915 0.08300 -0.01773 0.32960 52 A26 -0.02234 0.00825 0.00484 0.33284 53 A27 0.00940 -0.01550 -0.00148 0.33859 54 A28 -0.00130 0.00923 0.00051 0.34098 55 A29 0.00321 -0.01262 -0.00093 0.34240 56 A30 0.00829 0.01342 0.00354 0.34838 57 A31 0.00466 -0.00510 0.00092 0.34908 58 A32 0.00715 -0.00855 0.00186 0.36365 59 A33 -0.00819 0.00194 0.00097 0.36451 60 A34 0.00104 0.00658 0.00298 0.45339 61 A35 0.03955 -0.07453 0.00043 0.52433 62 A36 0.01734 -0.02549 -0.00097 0.92948 63 A37 0.10002 -0.02247 0.00093 0.94391 64 A38 -0.00851 0.00640 0.000001000.00000 65 A39 -0.00781 0.03360 0.000001000.00000 66 A40 -0.05169 0.01115 0.000001000.00000 67 A41 0.01804 -0.01538 0.000001000.00000 68 A42 0.02464 -0.11260 0.000001000.00000 69 A43 0.09948 0.00379 0.000001000.00000 70 A44 -0.00910 0.04011 0.000001000.00000 71 A45 -0.06297 0.00051 0.000001000.00000 72 A46 -0.00548 0.01849 0.000001000.00000 73 A47 0.00648 -0.02842 0.000001000.00000 74 A48 -0.00597 0.01013 0.000001000.00000 75 A49 -0.00028 0.01955 0.000001000.00000 76 A50 0.01259 -0.00208 0.000001000.00000 77 A51 -0.09754 0.00271 0.000001000.00000 78 D1 -0.03685 -0.00298 0.000001000.00000 79 D2 0.01865 -0.01531 0.000001000.00000 80 D3 0.11068 -0.11512 0.000001000.00000 81 D4 0.16617 -0.12745 0.000001000.00000 82 D5 0.02096 -0.02723 0.000001000.00000 83 D6 0.07646 -0.03955 0.000001000.00000 84 D7 -0.12078 0.09191 0.000001000.00000 85 D8 -0.12409 0.07091 0.000001000.00000 86 D9 -0.11401 0.06101 0.000001000.00000 87 D10 0.02514 -0.01718 0.000001000.00000 88 D11 0.02183 -0.03817 0.000001000.00000 89 D12 0.03191 -0.04808 0.000001000.00000 90 D13 -0.06885 0.03346 0.000001000.00000 91 D14 -0.07217 0.01247 0.000001000.00000 92 D15 -0.06208 0.00256 0.000001000.00000 93 D16 -0.02010 0.00337 0.000001000.00000 94 D17 -0.02645 0.01115 0.000001000.00000 95 D18 -0.04530 0.00190 0.000001000.00000 96 D19 -0.02603 -0.00414 0.000001000.00000 97 D20 -0.03238 0.00365 0.000001000.00000 98 D21 -0.05123 -0.00560 0.000001000.00000 99 D22 -0.01925 -0.01558 0.000001000.00000 100 D23 -0.02560 -0.00779 0.000001000.00000 101 D24 -0.04445 -0.01704 0.000001000.00000 102 D25 0.02850 -0.01697 0.000001000.00000 103 D26 -0.01972 0.00827 0.000001000.00000 104 D27 -0.11397 0.10707 0.000001000.00000 105 D28 -0.16219 0.13232 0.000001000.00000 106 D29 -0.01474 0.03909 0.000001000.00000 107 D30 -0.06296 0.06434 0.000001000.00000 108 D31 0.07965 -0.09834 0.000001000.00000 109 D32 0.09162 -0.10176 0.000001000.00000 110 D33 0.09199 -0.11668 0.000001000.00000 111 D34 -0.06424 0.02141 0.000001000.00000 112 D35 -0.05227 0.01799 0.000001000.00000 113 D36 -0.05190 0.00307 0.000001000.00000 114 D37 0.01798 -0.05082 0.000001000.00000 115 D38 0.02995 -0.05424 0.000001000.00000 116 D39 0.03032 -0.06916 0.000001000.00000 117 D40 -0.03090 -0.02990 0.000001000.00000 118 D41 -0.03924 -0.00551 0.000001000.00000 119 D42 -0.02407 -0.00369 0.000001000.00000 120 D43 -0.02250 -0.01337 0.000001000.00000 121 D44 -0.03084 0.01103 0.000001000.00000 122 D45 -0.01568 0.01285 0.000001000.00000 123 D46 -0.03769 -0.00601 0.000001000.00000 124 D47 -0.04604 0.01839 0.000001000.00000 125 D48 -0.03087 0.02020 0.000001000.00000 126 D49 0.01226 0.00978 0.000001000.00000 127 D50 -0.04138 0.01835 0.000001000.00000 128 D51 0.05832 -0.01192 0.000001000.00000 129 D52 0.00468 -0.00335 0.000001000.00000 130 D53 0.07670 -0.04621 0.000001000.00000 131 D54 0.06855 -0.03095 0.000001000.00000 132 D55 0.05867 -0.01790 0.000001000.00000 133 D56 0.01853 0.01471 0.000001000.00000 134 D57 0.01883 0.03746 0.000001000.00000 135 D58 0.00637 0.04344 0.000001000.00000 136 D59 0.02976 -0.01804 0.000001000.00000 137 D60 0.03006 0.00471 0.000001000.00000 138 D61 0.01760 0.01069 0.000001000.00000 139 D62 0.01736 -0.00771 0.000001000.00000 140 D63 0.01766 0.01503 0.000001000.00000 141 D64 0.00520 0.02101 0.000001000.00000 142 D65 0.01625 -0.01810 0.000001000.00000 143 D66 -0.06377 0.03858 0.000001000.00000 144 D67 -0.03176 -0.01612 0.000001000.00000 145 D68 -0.20588 0.10712 0.000001000.00000 146 D69 -0.06082 0.08255 0.000001000.00000 147 D70 -0.02881 0.02785 0.000001000.00000 148 D71 -0.20294 0.15108 0.000001000.00000 149 D72 0.04185 0.03567 0.000001000.00000 150 D73 0.03924 -0.00321 0.000001000.00000 151 D74 0.02518 0.01765 0.000001000.00000 152 D75 0.05652 -0.09848 0.000001000.00000 153 D76 -0.09331 0.02524 0.000001000.00000 154 D77 -0.02269 0.10848 0.000001000.00000 155 D78 0.00865 -0.00765 0.000001000.00000 156 D79 -0.14118 0.11607 0.000001000.00000 157 D80 0.14645 -0.02680 0.000001000.00000 158 D81 0.17779 -0.14292 0.000001000.00000 159 D82 0.02796 -0.01920 0.000001000.00000 160 D83 0.12084 -0.13619 0.000001000.00000 161 D84 -0.07156 0.00913 0.000001000.00000 162 D85 0.04486 -0.01973 0.000001000.00000 163 D86 0.03648 -0.06643 0.000001000.00000 164 D87 0.01824 0.02883 0.000001000.00000 165 D88 0.00987 -0.01786 0.000001000.00000 166 D89 0.17467 -0.07610 0.000001000.00000 167 D90 0.16630 -0.12280 0.000001000.00000 168 D91 -0.03720 -0.04203 0.000001000.00000 169 D92 -0.02982 -0.00022 0.000001000.00000 RFO step: Lambda0=2.715852728D-06 Lambda=-7.12537537D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.03760477 RMS(Int)= 0.00305296 Iteration 2 RMS(Cart)= 0.00352041 RMS(Int)= 0.00032998 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00032995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61497 0.00650 0.00000 0.02457 0.02445 2.63942 R2 2.05466 0.00037 0.00000 0.00002 0.00002 2.05468 R3 2.85666 0.00285 0.00000 0.01137 0.01135 2.86800 R4 4.23435 0.00148 0.00000 0.04412 0.04433 4.27868 R5 2.57533 0.02157 0.00000 0.09975 0.09987 2.67521 R6 2.05615 0.00005 0.00000 -0.00051 -0.00051 2.05563 R7 2.86903 -0.00133 0.00000 -0.01642 -0.01642 2.85262 R8 4.35126 0.00155 0.00000 -0.03029 -0.03106 4.32020 R9 2.65591 -0.00105 0.00000 -0.00421 -0.00421 2.65171 R10 2.05346 0.00020 0.00000 0.00027 0.00027 2.05373 R11 2.05334 0.00003 0.00000 -0.00026 -0.00026 2.05307 R12 2.07365 -0.00160 0.00000 -0.00575 -0.00510 2.06854 R13 2.07485 -0.00006 0.00000 -0.00027 -0.00027 2.07458 R14 2.94381 0.00096 0.00000 -0.00038 -0.00071 2.94310 R15 4.16134 0.00074 0.00000 -0.24197 -0.24148 3.91986 R16 2.07464 -0.00004 0.00000 0.00066 0.00066 2.07530 R17 2.07056 0.00004 0.00000 0.00011 0.00011 2.07067 R18 2.78026 0.00064 0.00000 0.00985 0.00993 2.79019 R19 2.65946 -0.00083 0.00000 -0.00338 -0.00334 2.65612 R20 2.27028 -0.00033 0.00000 -0.00070 -0.00070 2.26958 R21 2.65001 -0.00610 0.00000 -0.02716 -0.02683 2.62318 R22 2.03701 0.00207 0.00000 0.00827 0.00797 2.04498 R23 2.80458 0.00084 0.00000 -0.00345 -0.00352 2.80106 R24 2.04540 -0.00026 0.00000 -0.00079 -0.00079 2.04461 R25 2.63598 0.00001 0.00000 0.00114 0.00104 2.63702 R26 2.27005 0.00149 0.00000 0.00216 0.00216 2.27221 A1 2.06273 -0.00057 0.00000 0.02844 0.02847 2.09119 A2 2.09152 0.00105 0.00000 -0.00417 -0.00398 2.08754 A3 1.71132 0.00102 0.00000 -0.00621 -0.00603 1.70528 A4 2.04230 -0.00046 0.00000 -0.02235 -0.02248 2.01982 A5 1.71664 0.00105 0.00000 0.00617 0.00638 1.72302 A6 1.67449 -0.00212 0.00000 -0.00483 -0.00558 1.66891 A7 2.06663 0.00070 0.00000 -0.00151 -0.00175 2.06488 A8 2.10067 -0.00058 0.00000 0.00021 0.00012 2.10079 A9 1.75000 -0.00145 0.00000 0.00431 0.00404 1.75404 A10 2.03535 0.00019 0.00000 0.00378 0.00411 2.03946 A11 1.73483 0.00078 0.00000 0.02675 0.02706 1.76189 A12 1.60223 -0.00005 0.00000 -0.03692 -0.03712 1.56510 A13 2.07000 -0.00181 0.00000 0.00615 0.00590 2.07590 A14 2.09942 0.00141 0.00000 -0.00889 -0.00894 2.09048 A15 2.09008 0.00024 0.00000 -0.00334 -0.00342 2.08666 A16 2.06792 -0.00067 0.00000 -0.00856 -0.00893 2.05899 A17 2.09714 0.00013 0.00000 0.00237 0.00254 2.09969 A18 2.09081 0.00046 0.00000 0.00724 0.00743 2.09824 A19 1.92780 -0.00012 0.00000 -0.01939 -0.01859 1.90921 A20 1.87046 0.00014 0.00000 0.01561 0.01540 1.88586 A21 1.96268 -0.00009 0.00000 -0.00443 -0.00497 1.95771 A22 1.84574 -0.00004 0.00000 0.00347 0.00349 1.84923 A23 1.93690 -0.00023 0.00000 0.00277 0.00210 1.93900 A24 1.91537 0.00037 0.00000 0.00311 0.00358 1.91895 A25 1.79484 0.00026 0.00000 0.07508 0.07595 1.87079 A26 1.96475 0.00202 0.00000 0.02403 0.02369 1.98844 A27 1.87292 -0.00127 0.00000 -0.01905 -0.01866 1.85426 A28 1.93013 -0.00043 0.00000 -0.00729 -0.00763 1.92251 A29 1.91170 0.00032 0.00000 -0.00977 -0.00941 1.90228 A30 1.93776 -0.00121 0.00000 0.00494 0.00490 1.94266 A31 1.84123 0.00047 0.00000 0.00483 0.00469 1.84592 A32 1.86499 0.00138 0.00000 0.00632 0.00629 1.87128 A33 2.29176 -0.00025 0.00000 -0.00100 -0.00099 2.29077 A34 2.12644 -0.00113 0.00000 -0.00532 -0.00531 2.12113 A35 1.67160 0.00010 0.00000 0.00592 0.00644 1.67804 A36 1.84864 0.00134 0.00000 0.03154 0.03140 1.88004 A37 1.57331 -0.00120 0.00000 0.03067 0.03035 1.60365 A38 1.89074 -0.00086 0.00000 -0.01338 -0.01419 1.87655 A39 2.12467 0.00013 0.00000 -0.01422 -0.01489 2.10978 A40 2.18903 0.00070 0.00000 -0.00225 -0.00357 2.18546 A41 1.87275 0.00169 0.00000 -0.01831 -0.01875 1.85399 A42 1.77104 -0.00198 0.00000 -0.00483 -0.00399 1.76705 A43 1.55154 -0.00002 0.00000 -0.00184 -0.00217 1.54937 A44 1.85894 0.00175 0.00000 0.01866 0.01822 1.87716 A45 2.21866 -0.00195 0.00000 -0.00479 -0.00455 2.21411 A46 2.08215 0.00022 0.00000 -0.00145 -0.00153 2.08062 A47 1.88172 -0.00055 0.00000 -0.00532 -0.00576 1.87596 A48 2.27439 0.00025 0.00000 0.00245 0.00246 2.27685 A49 2.12664 0.00033 0.00000 0.00373 0.00373 2.13038 A50 1.90977 -0.00170 0.00000 -0.00393 -0.00426 1.90552 A51 1.89788 -0.00063 0.00000 -0.01513 -0.01620 1.88168 D1 -2.97052 -0.00051 0.00000 -0.02062 -0.02073 -2.99125 D2 -0.07835 -0.00082 0.00000 -0.01491 -0.01501 -0.09336 D3 0.61885 -0.00045 0.00000 -0.01973 -0.02005 0.59881 D4 -2.77216 -0.00076 0.00000 -0.01402 -0.01432 -2.78648 D5 -1.15498 0.00116 0.00000 -0.00911 -0.00877 -1.16374 D6 1.73720 0.00085 0.00000 -0.00339 -0.00304 1.73415 D7 -0.57046 -0.00109 0.00000 -0.03422 -0.03440 -0.60485 D8 1.53413 -0.00031 0.00000 -0.04446 -0.04445 1.48968 D9 -2.74922 -0.00068 0.00000 -0.05307 -0.05289 -2.80211 D10 3.01382 -0.00099 0.00000 -0.04597 -0.04630 2.96752 D11 -1.16477 -0.00021 0.00000 -0.05621 -0.05635 -1.22113 D12 0.83506 -0.00058 0.00000 -0.06482 -0.06479 0.77027 D13 1.22422 -0.00094 0.00000 -0.04548 -0.04579 1.17843 D14 -2.95438 -0.00016 0.00000 -0.05572 -0.05584 -3.01022 D15 -0.95454 -0.00052 0.00000 -0.06433 -0.06428 -1.01882 D16 1.10698 0.00181 0.00000 0.04792 0.04749 1.15447 D17 -0.83952 0.00013 0.00000 0.03561 0.03544 -0.80408 D18 -2.92875 0.00010 0.00000 0.03795 0.03784 -2.89090 D19 -3.07843 0.00174 0.00000 0.07749 0.07721 -3.00123 D20 1.25826 0.00006 0.00000 0.06519 0.06515 1.32341 D21 -0.83097 0.00003 0.00000 0.06753 0.06756 -0.76341 D22 -1.01055 0.00101 0.00000 0.05461 0.05406 -0.95650 D23 -2.95705 -0.00068 0.00000 0.04231 0.04200 -2.91505 D24 1.23691 -0.00071 0.00000 0.04465 0.04441 1.28132 D25 2.97293 -0.00079 0.00000 0.00206 0.00210 2.97503 D26 0.06395 -0.00008 0.00000 0.03187 0.03187 0.09581 D27 -0.60301 0.00005 0.00000 0.00928 0.00948 -0.59353 D28 2.77119 0.00077 0.00000 0.03909 0.03925 2.81044 D29 1.11140 -0.00107 0.00000 -0.03191 -0.03208 1.07932 D30 -1.79759 -0.00035 0.00000 -0.00210 -0.00232 -1.79990 D31 2.75780 -0.00063 0.00000 -0.06949 -0.06954 2.68826 D32 -1.52278 -0.00066 0.00000 -0.06668 -0.06662 -1.58940 D33 0.58348 -0.00017 0.00000 -0.05514 -0.05492 0.52856 D34 -0.81065 0.00033 0.00000 -0.06364 -0.06365 -0.87430 D35 1.19195 0.00030 0.00000 -0.06083 -0.06073 1.13122 D36 -2.98498 0.00078 0.00000 -0.04929 -0.04902 -3.03400 D37 0.95997 0.00120 0.00000 -0.05211 -0.05190 0.90807 D38 2.96257 0.00117 0.00000 -0.04930 -0.04897 2.91360 D39 -1.21435 0.00166 0.00000 -0.03776 -0.03727 -1.25162 D40 1.07713 -0.00064 0.00000 0.05031 0.05025 1.12739 D41 -0.85933 -0.00005 0.00000 0.05563 0.05598 -0.80336 D42 -3.07792 -0.00065 0.00000 0.04008 0.03983 -3.03809 D43 -1.04059 -0.00119 0.00000 0.04224 0.04200 -0.99859 D44 -2.97706 -0.00060 0.00000 0.04756 0.04773 -2.92933 D45 1.08754 -0.00120 0.00000 0.03201 0.03158 1.11912 D46 -3.08887 -0.00146 0.00000 0.04263 0.04265 -3.04623 D47 1.25785 -0.00087 0.00000 0.04794 0.04837 1.30622 D48 -0.96074 -0.00148 0.00000 0.03240 0.03222 -0.92852 D49 -0.01483 -0.00003 0.00000 0.02208 0.02210 0.00727 D50 -2.90793 0.00033 0.00000 0.01708 0.01709 -2.89084 D51 2.89543 -0.00058 0.00000 -0.00834 -0.00836 2.88706 D52 0.00232 -0.00023 0.00000 -0.01333 -0.01336 -0.01104 D53 -0.70825 -0.00052 0.00000 -0.00349 -0.00357 -0.71183 D54 -2.72640 -0.00060 0.00000 -0.01420 -0.01436 -2.74076 D55 1.48073 -0.00089 0.00000 -0.02147 -0.02188 1.45885 D56 -0.00764 -0.00059 0.00000 0.05328 0.05385 0.04622 D57 -2.08980 -0.00050 0.00000 0.06846 0.06875 -2.02106 D58 2.16694 -0.00056 0.00000 0.06558 0.06587 2.23281 D59 -2.17694 -0.00018 0.00000 0.07994 0.08021 -2.09673 D60 2.02408 -0.00010 0.00000 0.09513 0.09510 2.11919 D61 -0.00236 -0.00016 0.00000 0.09224 0.09223 0.08987 D62 2.07259 -0.00023 0.00000 0.07216 0.07248 2.14506 D63 -0.00958 -0.00014 0.00000 0.08735 0.08737 0.07779 D64 -2.03602 -0.00020 0.00000 0.08446 0.08449 -1.95152 D65 -0.15972 -0.00106 0.00000 0.02590 0.02593 -0.13378 D66 -1.76980 -0.00123 0.00000 0.00259 0.00255 -1.76725 D67 0.13089 0.00006 0.00000 0.03587 0.03554 0.16642 D68 2.87702 0.00011 0.00000 -0.03542 -0.03495 2.84207 D69 1.37274 -0.00128 0.00000 0.00549 0.00546 1.37819 D70 -3.00977 0.00001 0.00000 0.03876 0.03845 -2.97132 D71 -0.26363 0.00006 0.00000 -0.03252 -0.03204 -0.29567 D72 -0.18564 0.00010 0.00000 0.00264 0.00280 -0.18285 D73 2.95512 0.00014 0.00000 0.00008 0.00023 2.95535 D74 -0.13803 0.00116 0.00000 -0.03769 -0.03804 -0.17607 D75 1.74755 0.00037 0.00000 -0.04278 -0.04283 1.70472 D76 -1.92086 0.00071 0.00000 -0.01751 -0.01748 -1.93833 D77 -1.91503 0.00082 0.00000 -0.05201 -0.05230 -1.96733 D78 -0.02945 0.00004 0.00000 -0.05710 -0.05708 -0.08654 D79 2.58533 0.00037 0.00000 -0.03183 -0.03173 2.55359 D80 1.64032 0.00096 0.00000 0.02613 0.02545 1.66576 D81 -2.75729 0.00017 0.00000 0.02105 0.02066 -2.73663 D82 -0.14251 0.00050 0.00000 0.04632 0.04601 -0.09649 D83 2.24130 0.00004 0.00000 0.01156 0.01083 2.25213 D84 -1.36565 -0.00029 0.00000 -0.07561 -0.07583 -1.44148 D85 1.87345 0.00166 0.00000 0.04402 0.04404 1.91748 D86 -1.23631 0.00051 0.00000 0.01219 0.01214 -1.22417 D87 -0.08353 0.00001 0.00000 0.05971 0.06013 -0.02340 D88 3.08990 -0.00115 0.00000 0.02788 0.02823 3.11813 D89 -2.74746 0.00054 0.00000 0.03867 0.03879 -2.70866 D90 0.42597 -0.00062 0.00000 0.00685 0.00689 0.43287 D91 0.16903 -0.00025 0.00000 -0.03906 -0.03876 0.13026 D92 -3.00114 0.00079 0.00000 -0.01050 -0.01013 -3.01127 Item Value Threshold Converged? Maximum Force 0.021573 0.000450 NO RMS Force 0.002001 0.000300 NO Maximum Displacement 0.190168 0.001800 NO RMS Displacement 0.038543 0.001200 NO Predicted change in Energy=-2.798010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428671 1.401825 0.072204 2 6 0 -1.335627 -1.317339 0.423790 3 6 0 -1.122434 -0.472240 1.539337 4 6 0 -1.166045 0.918266 1.355960 5 1 0 -1.331541 2.464657 -0.135525 6 1 0 -1.145294 -2.382093 0.539398 7 1 0 -0.692813 -0.879579 2.450712 8 1 0 -0.782292 1.583479 2.124451 9 6 0 -2.293721 -0.910713 -0.669563 10 1 0 -2.003326 -1.396600 -1.606468 11 1 0 -3.285530 -1.308583 -0.418107 12 6 0 -2.369048 0.635534 -0.839854 13 1 0 -3.383384 0.973711 -0.589248 14 1 0 -2.206385 0.929613 -1.882797 15 6 0 1.481231 -1.182455 0.003938 16 6 0 0.420634 -0.704075 -0.905099 17 6 0 0.476061 0.682881 -0.918564 18 6 0 1.493809 1.099272 0.075366 19 8 0 1.992980 -0.058041 0.674315 20 1 0 0.066560 -1.322416 -1.719559 21 1 0 0.258506 1.333015 -1.755604 22 8 0 1.909228 -2.285466 0.210371 23 8 0 1.884274 2.194949 0.379995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.743378 0.000000 3 C 2.399662 1.415658 0.000000 4 C 1.396722 2.428092 1.403223 0.000000 5 H 1.087289 3.823133 3.387366 2.154818 0.000000 6 H 3.823167 1.087793 2.155908 3.399938 4.897060 7 H 3.376921 2.171003 1.086786 2.157470 4.275571 8 H 2.159287 3.407810 2.164263 1.086440 2.487095 9 C 2.578054 1.509540 2.538387 2.952891 3.550227 10 H 3.313511 2.138704 3.395070 3.851705 4.186201 11 H 3.321843 2.123909 3.034805 3.549421 4.258552 12 C 1.517683 2.545284 2.905470 2.519673 2.217700 13 H 2.107535 3.235501 3.425425 2.950170 2.576595 14 H 2.156351 3.335769 3.853717 3.401762 2.484889 15 C 3.892389 2.851168 3.104984 3.639926 4.607881 16 C 2.968142 2.286153 2.900012 3.203424 3.701787 17 C 2.264178 3.014134 3.151311 2.815204 2.656182 18 C 2.938101 3.737261 3.384906 2.957618 3.145053 19 O 3.768480 3.567663 3.259697 3.375982 4.251151 20 H 3.587147 2.561269 3.571681 3.999849 4.336563 21 H 2.488410 3.783569 4.002821 3.447201 2.536439 22 O 4.975618 3.392920 3.774244 4.586238 5.760720 23 O 3.420436 4.765065 4.183092 3.447734 3.268022 6 7 8 9 10 6 H 0.000000 7 H 2.472935 0.000000 8 H 4.286014 2.486183 0.000000 9 C 2.223832 3.507134 4.038802 0.000000 10 H 2.512401 4.294818 4.928646 1.094626 0.000000 11 H 2.578730 3.890546 4.592910 1.097823 1.750427 12 C 3.536380 3.991636 3.493350 1.557419 2.202503 13 H 4.188593 4.462646 3.808104 2.178272 2.925350 14 H 4.237964 4.933900 4.302745 2.205984 2.351352 15 C 2.936746 3.287081 4.155779 3.844179 3.844659 16 C 2.711908 3.540061 3.982223 2.732380 2.616695 17 C 3.761450 3.893529 3.413864 3.205189 3.308294 18 C 4.393187 3.786744 3.100619 4.352051 4.613881 19 O 3.907452 3.323251 3.535480 4.572621 4.792095 20 H 2.773876 4.261914 4.892973 2.615897 2.074301 21 H 4.586907 4.847027 4.025024 3.567585 3.548087 22 O 3.073711 3.710292 5.086916 4.508770 4.404437 23 O 5.491175 4.514639 3.244626 5.310589 5.653202 11 12 13 14 15 11 H 0.000000 12 C 2.190297 0.000000 13 H 2.290793 1.098200 0.000000 14 H 2.884336 1.095752 1.749440 0.000000 15 C 4.787070 4.340705 5.354007 4.649635 0.000000 16 C 3.786587 3.095341 4.169566 3.244389 1.476503 17 C 4.285551 2.846591 3.884372 2.861142 2.311029 18 C 5.374324 3.996792 4.923869 4.189824 2.282880 19 O 5.533525 4.669159 5.618397 5.014872 1.405560 20 H 3.595897 3.246481 4.295570 3.203836 2.234127 21 H 4.618130 2.868644 3.840944 2.500919 3.304336 22 O 5.323044 5.285722 6.266847 5.626398 1.201012 23 O 6.295917 4.691540 5.493548 4.843014 3.422093 16 17 18 19 20 16 C 0.000000 17 C 1.388128 0.000000 18 C 2.316263 1.482259 0.000000 19 O 2.320383 2.321050 1.395451 0.000000 20 H 1.082155 2.197840 3.335172 3.322705 0.000000 21 H 2.213454 1.081962 2.221050 3.293622 2.662604 22 O 2.441512 3.484185 3.412807 2.276769 2.836814 23 O 3.492570 2.440424 1.202401 2.274732 4.481525 21 22 23 21 H 0.000000 22 O 4.436591 0.000000 23 O 2.819013 4.483694 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 -1.433055 -1.363210 -0.067691 2 6 0 -1.215702 1.331940 -0.531422 3 6 0 -0.917706 0.427873 -1.579252 4 6 0 -1.025273 -0.950289 -1.338141 5 1 0 -1.392446 -2.416952 0.197218 6 1 0 -0.979826 2.384076 -0.675177 7 1 0 -0.384335 0.778184 -2.458969 8 1 0 -0.587179 -1.662597 -2.031713 9 6 0 -2.293033 1.005941 0.474458 10 1 0 -2.083887 1.528619 1.413219 11 1 0 -3.240491 1.418579 0.103963 12 6 0 -2.435898 -0.527471 0.706392 13 1 0 -3.429935 -0.849049 0.367981 14 1 0 -2.390089 -0.774800 1.772882 15 6 0 1.537765 1.139201 0.183019 16 6 0 0.374958 0.735437 0.998441 17 6 0 0.383292 -0.650220 1.080802 18 6 0 1.482860 -1.142759 0.217409 19 8 0 2.078089 -0.030371 -0.378897 20 1 0 -0.039847 1.402360 1.742893 21 1 0 0.060397 -1.252478 1.919650 22 8 0 2.020449 2.218483 -0.028163 23 8 0 1.866261 -2.262437 0.005055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168449 0.8448639 0.6458921 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.1875503826 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.016704 -0.001361 0.005481 Ang= 2.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680326887 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001744505 -0.003135820 0.001841521 2 6 0.004350065 0.012185406 0.015710291 3 6 -0.001784234 -0.010984381 -0.014737193 4 6 -0.001401174 -0.001016874 -0.005518447 5 1 0.000493682 0.000241200 0.001676040 6 1 0.001027663 0.000334293 -0.000914867 7 1 -0.000866033 -0.000634789 -0.000113996 8 1 -0.000004807 -0.000144620 -0.000031786 9 6 -0.001324422 0.000716032 0.000172094 10 1 -0.003510724 -0.000194418 -0.000266713 11 1 -0.000506490 0.000974404 0.000322606 12 6 -0.000879620 0.001585171 0.000164932 13 1 -0.000162493 0.000304541 -0.000565477 14 1 -0.000043221 -0.000397989 0.000103363 15 6 -0.000276711 0.000654469 0.000844318 16 6 0.005153354 -0.004430369 -0.000403718 17 6 -0.003187306 0.005864267 -0.000295173 18 6 0.001716559 0.000671296 -0.000371135 19 8 -0.000292171 0.000173299 0.000408125 20 1 0.002312643 -0.001316904 0.001713929 21 1 -0.001857486 -0.000264418 -0.000081868 22 8 -0.000654616 -0.000405488 0.000458203 23 8 -0.000046964 -0.000778310 -0.000115049 ------------------------------------------------------------------- Cartesian Forces: Max 0.015710291 RMS 0.003695319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018695442 RMS 0.001705475 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03027 -0.00254 0.00226 0.00825 0.00938 Eigenvalues --- 0.01257 0.01318 0.01529 0.01723 0.02256 Eigenvalues --- 0.02308 0.02573 0.02689 0.02921 0.03346 Eigenvalues --- 0.03523 0.03656 0.03883 0.04015 0.04096 Eigenvalues --- 0.04488 0.04808 0.05202 0.05746 0.06193 Eigenvalues --- 0.06574 0.06695 0.07299 0.08210 0.08720 Eigenvalues --- 0.10064 0.10503 0.11868 0.12264 0.13183 Eigenvalues --- 0.14018 0.16409 0.17343 0.19155 0.21270 Eigenvalues --- 0.21514 0.22605 0.23198 0.26188 0.27251 Eigenvalues --- 0.28666 0.29907 0.30775 0.31993 0.32035 Eigenvalues --- 0.33246 0.33840 0.34096 0.34234 0.34643 Eigenvalues --- 0.34899 0.35627 0.36416 0.36513 0.45796 Eigenvalues --- 0.52430 0.92957 0.944021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D81 D83 1 0.57729 0.52647 0.14957 -0.14422 -0.13487 D28 D4 D90 D33 R15 1 0.13366 -0.12706 -0.12293 -0.11760 0.11665 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04785 -0.08186 0.00028 -0.03027 2 R2 0.00243 0.00083 0.00102 -0.00254 3 R3 0.01948 -0.00357 -0.00268 0.00226 4 R4 -0.43058 0.57729 0.00252 0.00825 5 R5 0.04530 -0.07673 -0.00111 0.00938 6 R6 0.00222 0.00059 0.00056 0.01257 7 R7 0.02075 -0.03014 -0.00028 0.01318 8 R8 -0.46528 0.52647 0.00067 0.01529 9 R9 -0.04129 0.07285 -0.00063 0.01723 10 R10 -0.00029 0.00060 0.00083 0.02256 11 R11 -0.00015 0.00004 -0.00081 0.02308 12 R12 -0.00275 0.00095 0.00051 0.02573 13 R13 -0.00188 0.00078 0.00006 0.02689 14 R14 0.00611 0.00513 -0.00091 0.02921 15 R15 0.18483 0.11665 -0.00058 0.03346 16 R16 -0.00176 -0.00064 0.00046 0.03523 17 R17 0.00014 0.00177 -0.00030 0.03656 18 R18 0.01673 -0.01943 0.00019 0.03883 19 R19 -0.00076 0.01306 0.00047 0.04015 20 R20 -0.00144 0.00008 0.00100 0.04096 21 R21 0.06638 -0.10196 0.00090 0.04488 22 R22 0.01361 -0.01595 0.00163 0.04808 23 R23 0.01560 -0.01899 -0.00057 0.05202 24 R24 0.00633 -0.00124 0.00088 0.05746 25 R25 0.00461 0.00904 0.00032 0.06193 26 R26 -0.00203 -0.00077 -0.00010 0.06574 27 A1 -0.02685 0.00106 0.00122 0.06695 28 A2 -0.01717 0.03752 -0.00162 0.07299 29 A3 0.01005 -0.01953 0.00014 0.08210 30 A4 -0.01364 0.00642 0.00034 0.08720 31 A5 0.04868 -0.01221 0.00043 0.10064 32 A6 0.07607 -0.07247 0.00083 0.10503 33 A7 -0.02279 0.00125 -0.00116 0.11868 34 A8 -0.02377 0.03621 -0.00107 0.12264 35 A9 0.01233 -0.01487 0.00114 0.13183 36 A10 -0.00745 0.00932 0.00057 0.14018 37 A11 0.03001 -0.03878 0.00091 0.16409 38 A12 0.08875 -0.05738 0.00053 0.17343 39 A13 -0.01772 0.01844 0.00445 0.19155 40 A14 0.00894 0.00063 0.00294 0.21270 41 A15 0.02076 -0.02428 0.00190 0.21514 42 A16 -0.01947 0.00403 0.00191 0.22605 43 A17 0.00966 0.00963 -0.00067 0.23198 44 A18 0.02094 -0.01582 -0.00078 0.26188 45 A19 0.00110 0.02217 0.00281 0.27251 46 A20 0.00063 -0.02110 0.00287 0.28666 47 A21 -0.01124 0.01219 -0.00594 0.29907 48 A22 0.00854 -0.00305 0.00077 0.30775 49 A23 -0.00149 -0.00431 -0.00245 0.31993 50 A24 0.00364 -0.00724 0.00027 0.32035 51 A25 -0.08826 0.08812 0.00057 0.33246 52 A26 -0.02908 0.00935 -0.00088 0.33840 53 A27 0.01324 -0.01503 0.00042 0.34096 54 A28 0.00189 0.00746 -0.00104 0.34234 55 A29 0.00629 -0.01433 0.00636 0.34643 56 A30 0.00704 0.01438 -0.00053 0.34899 57 A31 0.00340 -0.00484 -0.01549 0.35627 58 A32 0.00695 -0.00996 -0.00304 0.36416 59 A33 -0.00849 0.00260 -0.00661 0.36513 60 A34 0.00153 0.00722 -0.00459 0.45796 61 A35 0.03530 -0.07212 -0.00175 0.52430 62 A36 0.01225 -0.02594 0.00021 0.92957 63 A37 0.09620 -0.02441 -0.00054 0.94402 64 A38 -0.00673 0.00796 0.000001000.00000 65 A39 -0.00856 0.03757 0.000001000.00000 66 A40 -0.05807 0.01493 0.000001000.00000 67 A41 0.02175 -0.01577 0.000001000.00000 68 A42 0.02504 -0.11303 0.000001000.00000 69 A43 0.09820 0.00441 0.000001000.00000 70 A44 -0.01199 0.03942 0.000001000.00000 71 A45 -0.05959 -0.00009 0.000001000.00000 72 A46 -0.00332 0.01719 0.000001000.00000 73 A47 0.00701 -0.02886 0.000001000.00000 74 A48 -0.00600 0.00955 0.000001000.00000 75 A49 -0.00101 0.01931 0.000001000.00000 76 A50 0.01311 -0.00254 0.000001000.00000 77 A51 -0.09157 -0.00074 0.000001000.00000 78 D1 -0.03452 -0.00071 0.000001000.00000 79 D2 0.01908 -0.01282 0.000001000.00000 80 D3 0.11319 -0.11495 0.000001000.00000 81 D4 0.16678 -0.12706 0.000001000.00000 82 D5 0.02186 -0.02718 0.000001000.00000 83 D6 0.07545 -0.03928 0.000001000.00000 84 D7 -0.11302 0.09282 0.000001000.00000 85 D8 -0.11341 0.07031 0.000001000.00000 86 D9 -0.10148 0.06025 0.000001000.00000 87 D10 0.03211 -0.01514 0.000001000.00000 88 D11 0.03172 -0.03766 0.000001000.00000 89 D12 0.04365 -0.04772 0.000001000.00000 90 D13 -0.05924 0.03466 0.000001000.00000 91 D14 -0.05963 0.01214 0.000001000.00000 92 D15 -0.04770 0.00209 0.000001000.00000 93 D16 -0.02954 0.00566 0.000001000.00000 94 D17 -0.03359 0.01253 0.000001000.00000 95 D18 -0.05365 0.00395 0.000001000.00000 96 D19 -0.04248 -0.00151 0.000001000.00000 97 D20 -0.04653 0.00535 0.000001000.00000 98 D21 -0.06659 -0.00323 0.000001000.00000 99 D22 -0.03035 -0.01337 0.000001000.00000 100 D23 -0.03439 -0.00651 0.000001000.00000 101 D24 -0.05446 -0.01508 0.000001000.00000 102 D25 0.02665 -0.01564 0.000001000.00000 103 D26 -0.02756 0.01024 0.000001000.00000 104 D27 -0.11525 0.10778 0.000001000.00000 105 D28 -0.16947 0.13366 0.000001000.00000 106 D29 -0.00845 0.03967 0.000001000.00000 107 D30 -0.06267 0.06555 0.000001000.00000 108 D31 0.09372 -0.09858 0.000001000.00000 109 D32 0.10474 -0.10198 0.000001000.00000 110 D33 0.10264 -0.11760 0.000001000.00000 111 D34 -0.04974 0.02108 0.000001000.00000 112 D35 -0.03872 0.01768 0.000001000.00000 113 D36 -0.04082 0.00205 0.000001000.00000 114 D37 0.02912 -0.05126 0.000001000.00000 115 D38 0.04014 -0.05465 0.000001000.00000 116 D39 0.03804 -0.07028 0.000001000.00000 117 D40 -0.04189 -0.02952 0.000001000.00000 118 D41 -0.05101 -0.00444 0.000001000.00000 119 D42 -0.03282 -0.00260 0.000001000.00000 120 D43 -0.03180 -0.01266 0.000001000.00000 121 D44 -0.04092 0.01242 0.000001000.00000 122 D45 -0.02273 0.01426 0.000001000.00000 123 D46 -0.04604 -0.00624 0.000001000.00000 124 D47 -0.05517 0.01884 0.000001000.00000 125 D48 -0.03697 0.02068 0.000001000.00000 126 D49 0.00564 0.01167 0.000001000.00000 127 D50 -0.04628 0.02008 0.000001000.00000 128 D51 0.05794 -0.01036 0.000001000.00000 129 D52 0.00603 -0.00195 0.000001000.00000 130 D53 0.07802 -0.04616 0.000001000.00000 131 D54 0.07218 -0.03079 0.000001000.00000 132 D55 0.06345 -0.01789 0.000001000.00000 133 D56 0.00513 0.01704 0.000001000.00000 134 D57 0.00242 0.04002 0.000001000.00000 135 D58 -0.00958 0.04629 0.000001000.00000 136 D59 0.01289 -0.01739 0.000001000.00000 137 D60 0.01018 0.00559 0.000001000.00000 138 D61 -0.00182 0.01187 0.000001000.00000 139 D62 0.00103 -0.00657 0.000001000.00000 140 D63 -0.00168 0.01641 0.000001000.00000 141 D64 -0.01368 0.02269 0.000001000.00000 142 D65 0.00643 -0.01450 0.000001000.00000 143 D66 -0.06386 0.03786 0.000001000.00000 144 D67 -0.03892 -0.01545 0.000001000.00000 145 D68 -0.19731 0.10438 0.000001000.00000 146 D69 -0.06120 0.08305 0.000001000.00000 147 D70 -0.03626 0.02974 0.000001000.00000 148 D71 -0.19464 0.14957 0.000001000.00000 149 D72 0.03998 0.03625 0.000001000.00000 150 D73 0.03761 -0.00362 0.000001000.00000 151 D74 0.03059 0.01957 0.000001000.00000 152 D75 0.06314 -0.09825 0.000001000.00000 153 D76 -0.09110 0.02670 0.000001000.00000 154 D77 -0.01117 0.10755 0.000001000.00000 155 D78 0.02138 -0.01027 0.000001000.00000 156 D79 -0.13286 0.11468 0.000001000.00000 157 D80 0.13824 -0.02640 0.000001000.00000 158 D81 0.17078 -0.14422 0.000001000.00000 159 D82 0.01655 -0.01927 0.000001000.00000 160 D83 0.11855 -0.13487 0.000001000.00000 161 D84 -0.05149 0.00695 0.000001000.00000 162 D85 0.03468 -0.02052 0.000001000.00000 163 D86 0.03366 -0.06698 0.000001000.00000 164 D87 0.00432 0.03066 0.000001000.00000 165 D88 0.00331 -0.01579 0.000001000.00000 166 D89 0.16345 -0.07647 0.000001000.00000 167 D90 0.16244 -0.12293 0.000001000.00000 168 D91 -0.02812 -0.04147 0.000001000.00000 169 D92 -0.02721 0.00023 0.000001000.00000 RFO step: Lambda0=2.541449335D-06 Lambda=-4.12415925D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.04192148 RMS(Int)= 0.00502836 Iteration 2 RMS(Cart)= 0.00502962 RMS(Int)= 0.00032915 Iteration 3 RMS(Cart)= 0.00001382 RMS(Int)= 0.00032889 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63942 -0.00517 0.00000 0.00048 0.00050 2.63992 R2 2.05468 -0.00004 0.00000 0.00024 0.00024 2.05492 R3 2.86800 -0.00134 0.00000 -0.00176 -0.00169 2.86632 R4 4.27868 -0.00176 0.00000 -0.03331 -0.03329 4.24539 R5 2.67521 -0.01870 0.00000 -0.00825 -0.00827 2.66693 R6 2.05563 -0.00024 0.00000 -0.00059 -0.00059 2.05504 R7 2.85262 0.00200 0.00000 -0.00233 -0.00211 2.85051 R8 4.32020 -0.00060 0.00000 0.01540 0.01486 4.33506 R9 2.65171 0.00015 0.00000 -0.00100 -0.00100 2.65071 R10 2.05373 -0.00020 0.00000 -0.00006 -0.00006 2.05367 R11 2.05307 -0.00011 0.00000 0.00018 0.00018 2.05325 R12 2.06854 0.00028 0.00000 -0.00005 0.00065 2.06919 R13 2.07458 0.00018 0.00000 0.00054 0.00054 2.07512 R14 2.94310 -0.00060 0.00000 0.00101 0.00096 2.94406 R15 3.91986 0.00347 0.00000 0.27109 0.27134 4.19120 R16 2.07530 0.00012 0.00000 -0.00061 -0.00061 2.07469 R17 2.07067 -0.00021 0.00000 -0.00024 -0.00024 2.07043 R18 2.79019 -0.00014 0.00000 -0.00067 -0.00062 2.78956 R19 2.65612 -0.00002 0.00000 0.00000 0.00013 2.65625 R20 2.26958 0.00022 0.00000 0.00066 0.00066 2.27024 R21 2.62318 0.00345 0.00000 0.00849 0.00844 2.63162 R22 2.04498 -0.00022 0.00000 -0.00414 -0.00464 2.04034 R23 2.80106 0.00104 0.00000 -0.00130 -0.00140 2.79967 R24 2.04461 0.00028 0.00000 0.00012 0.00012 2.04473 R25 2.63702 0.00015 0.00000 0.00059 0.00061 2.63763 R26 2.27221 -0.00075 0.00000 0.00012 0.00012 2.27233 A1 2.09119 0.00092 0.00000 -0.01050 -0.01053 2.08066 A2 2.08754 -0.00120 0.00000 0.00479 0.00480 2.09234 A3 1.70528 -0.00141 0.00000 0.01559 0.01581 1.72109 A4 2.01982 0.00015 0.00000 0.00500 0.00506 2.02489 A5 1.72302 -0.00065 0.00000 -0.00275 -0.00237 1.72065 A6 1.66891 0.00239 0.00000 -0.01155 -0.01219 1.65672 A7 2.06488 -0.00025 0.00000 0.00587 0.00555 2.07043 A8 2.10079 0.00013 0.00000 -0.01083 -0.01083 2.08996 A9 1.75404 0.00037 0.00000 -0.01524 -0.01519 1.73885 A10 2.03946 -0.00002 0.00000 0.00383 0.00425 2.04371 A11 1.76189 -0.00092 0.00000 -0.01975 -0.01947 1.74242 A12 1.56510 0.00090 0.00000 0.03789 0.03736 1.60247 A13 2.07590 0.00187 0.00000 -0.00395 -0.00429 2.07161 A14 2.09048 -0.00155 0.00000 0.00299 0.00311 2.09359 A15 2.08666 -0.00017 0.00000 0.00391 0.00404 2.09071 A16 2.05899 0.00079 0.00000 0.00313 0.00286 2.06185 A17 2.09969 -0.00025 0.00000 -0.00279 -0.00265 2.09703 A18 2.09824 -0.00052 0.00000 -0.00175 -0.00163 2.09661 A19 1.90921 -0.00058 0.00000 0.01317 0.01394 1.92314 A20 1.88586 0.00032 0.00000 -0.01487 -0.01466 1.87120 A21 1.95771 0.00024 0.00000 0.00755 0.00649 1.96420 A22 1.84923 0.00018 0.00000 -0.00211 -0.00227 1.84696 A23 1.93900 0.00060 0.00000 0.00055 0.00025 1.93925 A24 1.91895 -0.00076 0.00000 -0.00526 -0.00482 1.91413 A25 1.87079 -0.00037 0.00000 -0.08414 -0.08321 1.78759 A26 1.98844 -0.00205 0.00000 -0.00831 -0.00897 1.97947 A27 1.85426 0.00098 0.00000 0.01306 0.01328 1.86753 A28 1.92251 0.00055 0.00000 -0.00348 -0.00332 1.91918 A29 1.90228 0.00003 0.00000 0.00239 0.00280 1.90508 A30 1.94266 0.00104 0.00000 -0.00150 -0.00155 1.94110 A31 1.84592 -0.00045 0.00000 -0.00080 -0.00089 1.84503 A32 1.87128 0.00011 0.00000 0.00006 -0.00002 1.87126 A33 2.29077 -0.00036 0.00000 -0.00081 -0.00077 2.29000 A34 2.12113 0.00025 0.00000 0.00076 0.00079 2.12192 A35 1.67804 -0.00029 0.00000 -0.01009 -0.00931 1.66873 A36 1.88004 -0.00107 0.00000 -0.00728 -0.00770 1.87234 A37 1.60365 0.00007 0.00000 -0.02877 -0.02902 1.57464 A38 1.87655 0.00029 0.00000 0.00239 0.00189 1.87844 A39 2.10978 -0.00002 0.00000 0.00314 0.00259 2.11238 A40 2.18546 0.00033 0.00000 0.01800 0.01787 2.20332 A41 1.85399 -0.00091 0.00000 0.01158 0.01083 1.86482 A42 1.76705 0.00129 0.00000 -0.01977 -0.01913 1.74792 A43 1.54937 -0.00025 0.00000 0.00980 0.00992 1.55930 A44 1.87716 -0.00129 0.00000 -0.00154 -0.00164 1.87552 A45 2.21411 0.00102 0.00000 -0.00571 -0.00561 2.20850 A46 2.08062 0.00033 0.00000 0.00540 0.00544 2.08606 A47 1.87596 0.00046 0.00000 0.00027 -0.00004 1.87592 A48 2.27685 0.00002 0.00000 0.00035 0.00049 2.27734 A49 2.13038 -0.00047 0.00000 -0.00062 -0.00048 2.12989 A50 1.90552 0.00055 0.00000 0.00218 0.00208 1.90760 A51 1.88168 0.00000 0.00000 -0.00288 -0.00446 1.87722 D1 -2.99125 0.00045 0.00000 0.01133 0.01122 -2.98004 D2 -0.09336 0.00045 0.00000 0.00470 0.00461 -0.08874 D3 0.59881 0.00073 0.00000 0.01185 0.01160 0.61041 D4 -2.78648 0.00073 0.00000 0.00522 0.00500 -2.78149 D5 -1.16374 -0.00093 0.00000 0.01481 0.01512 -1.14862 D6 1.73415 -0.00094 0.00000 0.00818 0.00852 1.74267 D7 -0.60485 0.00104 0.00000 0.04319 0.04296 -0.56190 D8 1.48968 0.00053 0.00000 0.05013 0.05010 1.53978 D9 -2.80211 0.00079 0.00000 0.05446 0.05451 -2.74759 D10 2.96752 0.00109 0.00000 0.04755 0.04721 3.01474 D11 -1.22113 0.00058 0.00000 0.05450 0.05435 -1.16677 D12 0.77027 0.00084 0.00000 0.05883 0.05877 0.82904 D13 1.17843 0.00056 0.00000 0.05557 0.05518 1.23361 D14 -3.01022 0.00005 0.00000 0.06251 0.06232 -2.94790 D15 -1.01882 0.00031 0.00000 0.06684 0.06673 -0.95209 D16 1.15447 -0.00226 0.00000 -0.04708 -0.04737 1.10710 D17 -0.80408 -0.00105 0.00000 -0.04143 -0.04150 -0.84558 D18 -2.89090 -0.00145 0.00000 -0.04733 -0.04742 -2.93832 D19 -3.00123 -0.00183 0.00000 -0.05460 -0.05477 -3.05600 D20 1.32341 -0.00063 0.00000 -0.04896 -0.04890 1.27451 D21 -0.76341 -0.00102 0.00000 -0.05486 -0.05482 -0.81823 D22 -0.95650 -0.00127 0.00000 -0.05255 -0.05266 -1.00916 D23 -2.91505 -0.00007 0.00000 -0.04691 -0.04679 -2.96184 D24 1.28132 -0.00046 0.00000 -0.05281 -0.05271 1.22861 D25 2.97503 0.00008 0.00000 -0.00694 -0.00701 2.96802 D26 0.09581 -0.00054 0.00000 -0.02012 -0.02013 0.07568 D27 -0.59353 -0.00029 0.00000 -0.00886 -0.00857 -0.60209 D28 2.81044 -0.00091 0.00000 -0.02205 -0.02169 2.78875 D29 1.07932 0.00104 0.00000 0.02410 0.02373 1.10305 D30 -1.79990 0.00042 0.00000 0.01091 0.01061 -1.78929 D31 2.68826 0.00102 0.00000 0.07620 0.07594 2.76419 D32 -1.58940 0.00110 0.00000 0.07256 0.07248 -1.51692 D33 0.52856 0.00051 0.00000 0.06070 0.06065 0.58921 D34 -0.87430 0.00060 0.00000 0.07485 0.07479 -0.79952 D35 1.13122 0.00068 0.00000 0.07122 0.07133 1.20255 D36 -3.03400 0.00009 0.00000 0.05935 0.05950 -2.97450 D37 0.90807 0.00003 0.00000 0.07259 0.07288 0.98095 D38 2.91360 0.00011 0.00000 0.06896 0.06942 2.98302 D39 -1.25162 -0.00048 0.00000 0.05709 0.05759 -1.19403 D40 1.12739 -0.00061 0.00000 -0.05709 -0.05711 1.07027 D41 -0.80336 -0.00056 0.00000 -0.05410 -0.05389 -0.85725 D42 -3.03809 -0.00065 0.00000 -0.05917 -0.05910 -3.09719 D43 -0.99859 -0.00016 0.00000 -0.05149 -0.05183 -1.05042 D44 -2.92933 -0.00011 0.00000 -0.04850 -0.04861 -2.97794 D45 1.11912 -0.00020 0.00000 -0.05357 -0.05382 1.06530 D46 -3.04623 -0.00025 0.00000 -0.06171 -0.06202 -3.10824 D47 1.30622 -0.00020 0.00000 -0.05871 -0.05880 1.24742 D48 -0.92852 -0.00028 0.00000 -0.06378 -0.06400 -0.99252 D49 0.00727 -0.00007 0.00000 -0.02444 -0.02436 -0.01709 D50 -2.89084 -0.00010 0.00000 -0.01767 -0.01761 -2.90845 D51 2.88706 0.00034 0.00000 -0.01143 -0.01140 2.87566 D52 -0.01104 0.00030 0.00000 -0.00465 -0.00465 -0.01569 D53 -0.71183 0.00067 0.00000 -0.00457 -0.00406 -0.71588 D54 -2.74076 0.00049 0.00000 0.00745 0.00749 -2.73327 D55 1.45885 0.00097 0.00000 0.01475 0.01451 1.47336 D56 0.04622 0.00013 0.00000 -0.07144 -0.07121 -0.02500 D57 -2.02106 0.00017 0.00000 -0.08435 -0.08422 -2.10528 D58 2.23281 0.00010 0.00000 -0.08395 -0.08392 2.14889 D59 -2.09673 0.00028 0.00000 -0.09439 -0.09438 -2.19110 D60 2.11919 0.00032 0.00000 -0.10729 -0.10738 2.01180 D61 0.08987 0.00025 0.00000 -0.10690 -0.10709 -0.01721 D62 2.14506 0.00017 0.00000 -0.08887 -0.08877 2.05629 D63 0.07779 0.00021 0.00000 -0.10178 -0.10178 -0.02399 D64 -1.95152 0.00014 0.00000 -0.10138 -0.10148 -2.05301 D65 -0.13378 -0.00004 0.00000 -0.03744 -0.03699 -0.17078 D66 -1.76725 0.00038 0.00000 -0.02295 -0.02271 -1.78996 D67 0.16642 -0.00082 0.00000 -0.03403 -0.03405 0.13237 D68 2.84207 0.00047 0.00000 0.01658 0.01670 2.85878 D69 1.37819 0.00010 0.00000 -0.02689 -0.02672 1.35147 D70 -2.97132 -0.00110 0.00000 -0.03797 -0.03805 -3.00938 D71 -0.29567 0.00019 0.00000 0.01263 0.01270 -0.28297 D72 -0.18285 0.00043 0.00000 0.00857 0.00868 -0.17417 D73 2.95535 0.00067 0.00000 0.01204 0.01221 2.96756 D74 -0.17607 -0.00034 0.00000 0.04899 0.04916 -0.12692 D75 1.70472 0.00020 0.00000 0.03104 0.03154 1.73626 D76 -1.93833 0.00029 0.00000 0.02903 0.02964 -1.90869 D77 -1.96733 0.00029 0.00000 0.06224 0.06186 -1.90547 D78 -0.08654 0.00083 0.00000 0.04429 0.04424 -0.04230 D79 2.55359 0.00092 0.00000 0.04228 0.04234 2.59594 D80 1.66576 -0.00094 0.00000 0.01416 0.01324 1.67901 D81 -2.73663 -0.00041 0.00000 -0.00379 -0.00438 -2.74100 D82 -0.09649 -0.00031 0.00000 -0.00580 -0.00627 -0.10277 D83 2.25213 -0.00012 0.00000 -0.00147 -0.00246 2.24967 D84 -1.44148 0.00137 0.00000 0.05315 0.05274 -1.38875 D85 1.91748 -0.00145 0.00000 -0.03573 -0.03608 1.88140 D86 -1.22417 -0.00071 0.00000 -0.02655 -0.02689 -1.25106 D87 -0.02340 -0.00054 0.00000 -0.03972 -0.03955 -0.06295 D88 3.11813 0.00019 0.00000 -0.03055 -0.03036 3.08777 D89 -2.70866 -0.00091 0.00000 -0.03434 -0.03427 -2.74293 D90 0.43287 -0.00018 0.00000 -0.02516 -0.02508 0.40779 D91 0.13026 0.00004 0.00000 0.01834 0.01825 0.14852 D92 -3.01127 -0.00062 0.00000 0.01010 0.01001 -3.00126 Item Value Threshold Converged? Maximum Force 0.018695 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.210271 0.001800 NO RMS Displacement 0.042913 0.001200 NO Predicted change in Energy=-2.460648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409519 1.385542 0.085170 2 6 0 -1.337628 -1.335078 0.394999 3 6 0 -1.108037 -0.515749 1.520922 4 6 0 -1.156054 0.877015 1.361388 5 1 0 -1.301419 2.452984 -0.091912 6 1 0 -1.140691 -2.401376 0.477716 7 1 0 -0.675656 -0.941314 2.422575 8 1 0 -0.775604 1.528893 2.142971 9 6 0 -2.323298 -0.898247 -0.659978 10 1 0 -2.114597 -1.407984 -1.606324 11 1 0 -3.314678 -1.248673 -0.343421 12 6 0 -2.349374 0.647917 -0.849298 13 1 0 -3.362191 1.018858 -0.644513 14 1 0 -2.136731 0.923836 -1.888071 15 6 0 1.481604 -1.150779 0.046006 16 6 0 0.444365 -0.707338 -0.906140 17 6 0 0.465569 0.684801 -0.934660 18 6 0 1.480146 1.134103 0.047003 19 8 0 1.973563 -0.002264 0.689959 20 1 0 0.100832 -1.356822 -1.697284 21 1 0 0.226241 1.315512 -1.780655 22 8 0 1.903221 -2.245806 0.303740 23 8 0 1.867108 2.239574 0.319254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.739148 0.000000 3 C 2.401496 1.411281 0.000000 4 C 1.396988 2.420791 1.402693 0.000000 5 H 1.087417 3.819398 3.384081 2.148694 0.000000 6 H 3.816688 1.087482 2.155211 3.395432 4.890308 7 H 3.378798 2.168945 1.086755 2.159450 4.270302 8 H 2.157995 3.402000 2.162872 1.086535 2.474899 9 C 2.570200 1.508425 2.525766 2.932565 3.549321 10 H 3.340969 2.148090 3.404250 3.866179 4.226320 11 H 3.279086 2.112216 2.980305 3.476288 4.221224 12 C 1.516789 2.550328 2.917701 2.522624 2.220385 13 H 2.116559 3.274211 3.482146 2.985096 2.570771 14 H 2.153065 3.309633 3.840814 3.394540 2.502444 15 C 3.846174 2.846723 3.047111 3.577628 4.555365 16 C 2.966433 2.294017 2.887436 3.195810 3.701130 17 C 2.246563 3.016525 3.153957 2.817524 2.637980 18 C 2.900835 3.762686 3.404871 2.956900 3.081533 19 O 3.706348 3.581533 3.232712 3.319406 4.167142 20 H 3.602619 2.539151 3.539156 3.990648 4.365564 21 H 2.482321 3.768923 4.004276 3.460557 2.545474 22 O 4.920234 3.367619 3.679988 4.497755 5.701305 23 O 3.394178 4.801479 4.229338 3.475934 3.202212 6 7 8 9 10 6 H 0.000000 7 H 2.475988 0.000000 8 H 4.284084 2.487989 0.000000 9 C 2.225377 3.495528 4.017821 0.000000 10 H 2.505701 4.303529 4.947258 1.094970 0.000000 11 H 2.594071 3.835315 4.510423 1.098107 1.749428 12 C 3.538370 4.004015 3.493787 1.557929 2.203392 13 H 4.229948 4.524022 3.836748 2.180557 2.893292 14 H 4.200724 4.918861 4.297448 2.205222 2.348885 15 C 2.937141 3.216478 4.083246 3.878076 3.965982 16 C 2.701337 3.519877 3.973176 2.785139 2.743984 17 C 3.754912 3.900984 3.424152 3.218582 3.389416 18 C 4.421981 3.820757 3.104409 4.369950 4.702965 19 O 3.936923 3.301839 3.466066 4.592182 4.895101 20 H 2.713503 4.212935 4.882935 2.676323 2.217886 21 H 4.558947 4.855289 4.055128 3.557639 3.595462 22 O 3.052847 3.583542 4.980686 4.539619 4.526936 23 O 5.532665 4.583411 3.288607 5.325816 5.732931 11 12 13 14 15 11 H 0.000000 12 C 2.187413 0.000000 13 H 2.287927 1.097878 0.000000 14 H 2.914326 1.095626 1.748491 0.000000 15 C 4.813061 4.325884 5.352243 4.597503 0.000000 16 C 3.839283 3.105627 4.187848 3.207331 1.476173 17 C 4.286975 2.816478 3.853249 2.781744 2.315899 18 C 5.368463 3.962948 4.892822 4.107375 2.284883 19 O 5.530542 4.634634 5.594085 4.939476 1.405626 20 H 3.675643 3.277433 4.329517 3.200702 2.233393 21 H 4.602042 2.819024 3.775668 2.397621 3.315904 22 O 5.351594 5.271403 6.267518 5.583178 1.201362 23 O 6.281552 4.655921 5.455691 4.757538 3.423123 16 17 18 19 20 16 C 0.000000 17 C 1.392593 0.000000 18 C 2.317808 1.481520 0.000000 19 O 2.320153 2.320666 1.395774 0.000000 20 H 1.079700 2.209718 3.339125 3.322781 0.000000 21 H 2.214561 1.082027 2.223853 3.300546 2.676574 22 O 2.441097 3.491265 3.415947 2.277628 2.836017 23 O 3.494292 2.440067 1.202466 2.274773 4.485556 21 22 23 21 H 0.000000 22 O 4.454206 0.000000 23 O 2.820629 4.485551 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 -1.368575 -1.376811 -0.143411 2 6 0 -1.256324 1.342317 -0.454337 3 6 0 -0.907065 0.517754 -1.545129 4 6 0 -0.975777 -0.874219 -1.386265 5 1 0 -1.283200 -2.443717 0.048675 6 1 0 -1.048816 2.407842 -0.519259 7 1 0 -0.377595 0.938596 -2.395770 8 1 0 -0.513793 -1.530192 -2.118952 9 6 0 -2.352560 0.912014 0.488241 10 1 0 -2.247306 1.425314 1.449701 11 1 0 -3.302482 1.263169 0.063768 12 6 0 -2.403108 -0.633276 0.679722 13 1 0 -3.388396 -1.002964 0.366873 14 1 0 -2.306040 -0.905242 1.736609 15 6 0 1.507357 1.153607 0.201624 16 6 0 0.371091 0.716367 1.036375 17 6 0 0.385514 -0.675681 1.072579 18 6 0 1.500214 -1.131251 0.209561 19 8 0 2.063868 0.001353 -0.380089 20 1 0 -0.055248 1.369908 1.782613 21 1 0 0.053504 -1.302305 1.889827 22 8 0 1.957410 2.246650 -0.012806 23 8 0 1.911819 -2.238669 -0.014337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177425 0.8499743 0.6489343 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1611649425 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.35D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.016599 0.002020 -0.011511 Ang= -2.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682244766 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001348322 -0.001916043 0.001687927 2 6 0.005016857 0.010170653 0.013547150 3 6 -0.002368330 -0.008830035 -0.012231489 4 6 -0.001187312 -0.000920974 -0.004017878 5 1 0.000163488 0.000133896 0.000862417 6 1 0.000438188 0.000197698 -0.000460644 7 1 -0.000509720 -0.000336428 -0.000179829 8 1 0.000152187 -0.000167188 -0.000082869 9 6 -0.001433625 0.000556555 -0.000251927 10 1 -0.001423226 -0.000028953 -0.000006488 11 1 -0.000494308 0.000614778 -0.000181957 12 6 -0.000380546 0.000823645 -0.000029966 13 1 0.000029407 0.000289888 -0.000058879 14 1 -0.000411188 -0.000263096 -0.000008587 15 6 0.000147533 0.000709312 0.000099918 16 6 0.001627593 -0.000864287 0.002360306 17 6 -0.002179261 0.002042245 -0.000576690 18 6 0.001110961 0.000615388 -0.000079067 19 8 0.000167643 -0.000342277 0.000044270 20 1 0.001689996 -0.001414037 -0.000624110 21 1 -0.001045549 -0.000115348 0.000022683 22 8 -0.000405187 -0.000133830 0.000339705 23 8 -0.000053924 -0.000821561 -0.000173995 ------------------------------------------------------------------- Cartesian Forces: Max 0.013547150 RMS 0.002968185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015406997 RMS 0.001349000 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 24 30 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03025 -0.00078 0.00123 0.00532 0.00835 Eigenvalues --- 0.01275 0.01311 0.01466 0.01726 0.02249 Eigenvalues --- 0.02300 0.02543 0.02694 0.02873 0.03383 Eigenvalues --- 0.03523 0.03606 0.03856 0.04007 0.04078 Eigenvalues --- 0.04457 0.04709 0.05198 0.05786 0.06239 Eigenvalues --- 0.06581 0.06735 0.07338 0.08213 0.08763 Eigenvalues --- 0.10057 0.10575 0.11931 0.12340 0.13254 Eigenvalues --- 0.14072 0.16502 0.17423 0.19497 0.21385 Eigenvalues --- 0.21540 0.22632 0.23229 0.26288 0.27537 Eigenvalues --- 0.28727 0.30749 0.30859 0.32074 0.32291 Eigenvalues --- 0.33259 0.33854 0.34097 0.34242 0.34749 Eigenvalues --- 0.34902 0.36305 0.36438 0.39412 0.45838 Eigenvalues --- 0.52563 0.92958 0.944101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D81 D83 1 0.57427 0.52905 0.15419 -0.14871 -0.13636 D28 D4 D90 D33 D3 1 0.13027 -0.12613 -0.12095 -0.11921 -0.11366 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04943 -0.08192 0.00001 -0.03025 2 R2 0.00242 0.00078 0.00157 -0.00078 3 R3 0.02020 -0.00428 0.00037 0.00123 4 R4 -0.42736 0.57427 0.00106 0.00532 5 R5 0.04730 -0.07383 0.00152 0.00835 6 R6 0.00240 0.00065 -0.00061 0.01275 7 R7 0.02365 -0.03163 0.00004 0.01311 8 R8 -0.47300 0.52905 0.00006 0.01466 9 R9 -0.04159 0.07306 -0.00026 0.01726 10 R10 -0.00029 0.00062 0.00026 0.02249 11 R11 -0.00019 0.00006 -0.00043 0.02300 12 R12 -0.00198 0.00018 0.00008 0.02543 13 R13 -0.00203 0.00071 -0.00001 0.02694 14 R14 0.00614 0.00482 -0.00047 0.02873 15 R15 0.12645 0.11018 -0.00035 0.03383 16 R16 -0.00165 -0.00064 0.00014 0.03523 17 R17 0.00021 0.00179 0.00007 0.03606 18 R18 0.01693 -0.02004 -0.00005 0.03856 19 R19 -0.00027 0.01328 0.00025 0.04007 20 R20 -0.00162 0.00004 -0.00041 0.04078 21 R21 0.06541 -0.09906 0.00043 0.04457 22 R22 0.01322 -0.01645 0.00036 0.04709 23 R23 0.01610 -0.01880 -0.00032 0.05198 24 R24 0.00642 -0.00115 0.00064 0.05786 25 R25 0.00492 0.00866 -0.00006 0.06239 26 R26 -0.00210 -0.00065 -0.00005 0.06581 27 A1 -0.02519 -0.00111 0.00058 0.06735 28 A2 -0.01914 0.03777 -0.00110 0.07338 29 A3 0.00729 -0.01937 -0.00004 0.08213 30 A4 -0.01435 0.00775 0.00037 0.08763 31 A5 0.05045 -0.01227 0.00018 0.10057 32 A6 0.07888 -0.07047 0.00054 0.10575 33 A7 -0.02315 -0.00033 -0.00073 0.11931 34 A8 -0.02406 0.03803 -0.00069 0.12340 35 A9 0.01622 -0.01553 0.00083 0.13254 36 A10 -0.00824 0.01006 0.00061 0.14072 37 A11 0.03454 -0.03964 0.00071 0.16502 38 A12 0.08265 -0.05787 0.00056 0.17423 39 A13 -0.01755 0.01903 0.00268 0.19497 40 A14 0.00802 0.00082 0.00144 0.21385 41 A15 0.02055 -0.02423 0.00140 0.21540 42 A16 -0.01933 0.00291 0.00123 0.22632 43 A17 0.01042 0.00986 -0.00048 0.23229 44 A18 0.02094 -0.01508 -0.00057 0.26288 45 A19 0.00101 0.02086 0.00170 0.27537 46 A20 0.00313 -0.02145 0.00126 0.28727 47 A21 -0.01316 0.01359 0.00353 0.30749 48 A22 0.00848 -0.00225 0.00090 0.30859 49 A23 -0.00313 -0.00546 -0.00094 0.32074 50 A24 0.00534 -0.00712 -0.00128 0.32291 51 A25 -0.06739 0.08344 0.00011 0.33259 52 A26 -0.02650 0.00911 -0.00024 0.33854 53 A27 0.01056 -0.01495 0.00010 0.34097 54 A28 0.00183 0.00850 -0.00021 0.34242 55 A29 0.00574 -0.01341 0.00120 0.34749 56 A30 0.00691 0.01311 -0.00009 0.34902 57 A31 0.00381 -0.00485 0.00164 0.36305 58 A32 0.00632 -0.01005 -0.00053 0.36438 59 A33 -0.00813 0.00269 -0.01496 0.39412 60 A34 0.00181 0.00737 -0.00501 0.45838 61 A35 0.04181 -0.07468 -0.00265 0.52563 62 A36 0.01231 -0.02754 0.00017 0.92958 63 A37 0.09982 -0.02540 -0.00077 0.94410 64 A38 -0.00714 0.00816 0.000001000.00000 65 A39 -0.00605 0.03674 0.000001000.00000 66 A40 -0.05734 0.01179 0.000001000.00000 67 A41 0.02008 -0.01465 0.000001000.00000 68 A42 0.03004 -0.11139 0.000001000.00000 69 A43 0.09799 0.00612 0.000001000.00000 70 A44 -0.01183 0.03864 0.000001000.00000 71 A45 -0.05986 -0.00033 0.000001000.00000 72 A46 -0.00495 0.01657 0.000001000.00000 73 A47 0.00698 -0.02813 0.000001000.00000 74 A48 -0.00618 0.00936 0.000001000.00000 75 A49 -0.00077 0.01912 0.000001000.00000 76 A50 0.01320 -0.00223 0.000001000.00000 77 A51 -0.09352 0.00798 0.000001000.00000 78 D1 -0.03646 -0.00149 0.000001000.00000 79 D2 0.01986 -0.01395 0.000001000.00000 80 D3 0.11292 -0.11366 0.000001000.00000 81 D4 0.16924 -0.12613 0.000001000.00000 82 D5 0.02018 -0.02836 0.000001000.00000 83 D6 0.07649 -0.04083 0.000001000.00000 84 D7 -0.12410 0.08872 0.000001000.00000 85 D8 -0.12587 0.06734 0.000001000.00000 86 D9 -0.11480 0.05785 0.000001000.00000 87 D10 0.02333 -0.01748 0.000001000.00000 88 D11 0.02156 -0.03886 0.000001000.00000 89 D12 0.03263 -0.04834 0.000001000.00000 90 D13 -0.07170 0.03135 0.000001000.00000 91 D14 -0.07347 0.00997 0.000001000.00000 92 D15 -0.06240 0.00049 0.000001000.00000 93 D16 -0.02028 0.00400 0.000001000.00000 94 D17 -0.02565 0.01080 0.000001000.00000 95 D18 -0.04288 0.00267 0.000001000.00000 96 D19 -0.03107 -0.00570 0.000001000.00000 97 D20 -0.03643 0.00110 0.000001000.00000 98 D21 -0.05366 -0.00703 0.000001000.00000 99 D22 -0.02008 -0.01499 0.000001000.00000 100 D23 -0.02544 -0.00819 0.000001000.00000 101 D24 -0.04267 -0.01632 0.000001000.00000 102 D25 0.02955 -0.01778 0.000001000.00000 103 D26 -0.02280 0.00530 0.000001000.00000 104 D27 -0.11483 0.10719 0.000001000.00000 105 D28 -0.16717 0.13027 0.000001000.00000 106 D29 -0.01370 0.03914 0.000001000.00000 107 D30 -0.06605 0.06222 0.000001000.00000 108 D31 0.07829 -0.10058 0.000001000.00000 109 D32 0.09053 -0.10433 0.000001000.00000 110 D33 0.09127 -0.11921 0.000001000.00000 111 D34 -0.06743 0.01989 0.000001000.00000 112 D35 -0.05519 0.01614 0.000001000.00000 113 D36 -0.05445 0.00125 0.000001000.00000 114 D37 0.01430 -0.05423 0.000001000.00000 115 D38 0.02654 -0.05798 0.000001000.00000 116 D39 0.02728 -0.07286 0.000001000.00000 117 D40 -0.02880 -0.03129 0.000001000.00000 118 D41 -0.03929 -0.00642 0.000001000.00000 119 D42 -0.02051 -0.00206 0.000001000.00000 120 D43 -0.01979 -0.01407 0.000001000.00000 121 D44 -0.03028 0.01080 0.000001000.00000 122 D45 -0.01150 0.01516 0.000001000.00000 123 D46 -0.03337 -0.00698 0.000001000.00000 124 D47 -0.04386 0.01789 0.000001000.00000 125 D48 -0.02508 0.02225 0.000001000.00000 126 D49 0.01244 0.01049 0.000001000.00000 127 D50 -0.04230 0.01925 0.000001000.00000 128 D51 0.06288 -0.00890 0.000001000.00000 129 D52 0.00813 -0.00015 0.000001000.00000 130 D53 0.07922 -0.04574 0.000001000.00000 131 D54 0.07045 -0.02959 0.000001000.00000 132 D55 0.06065 -0.01677 0.000001000.00000 133 D56 0.02205 0.01944 0.000001000.00000 134 D57 0.02169 0.04176 0.000001000.00000 135 D58 0.00958 0.04819 0.000001000.00000 136 D59 0.03295 -0.01399 0.000001000.00000 137 D60 0.03260 0.00833 0.000001000.00000 138 D61 0.02048 0.01476 0.000001000.00000 139 D62 0.02115 -0.00364 0.000001000.00000 140 D63 0.02080 0.01868 0.000001000.00000 141 D64 0.00868 0.02511 0.000001000.00000 142 D65 0.02034 -0.02233 0.000001000.00000 143 D66 -0.05983 0.03942 0.000001000.00000 144 D67 -0.03255 -0.01627 0.000001000.00000 145 D68 -0.20176 0.10972 0.000001000.00000 146 D69 -0.05697 0.08389 0.000001000.00000 147 D70 -0.02969 0.02820 0.000001000.00000 148 D71 -0.19890 0.15419 0.000001000.00000 149 D72 0.03971 0.03459 0.000001000.00000 150 D73 0.03718 -0.00468 0.000001000.00000 151 D74 0.02324 0.01785 0.000001000.00000 152 D75 0.06063 -0.09784 0.000001000.00000 153 D76 -0.09555 0.02193 0.000001000.00000 154 D77 -0.02555 0.10892 0.000001000.00000 155 D78 0.01184 -0.00677 0.000001000.00000 156 D79 -0.14434 0.11299 0.000001000.00000 157 D80 0.13831 -0.03302 0.000001000.00000 158 D81 0.17569 -0.14871 0.000001000.00000 159 D82 0.01952 -0.02895 0.000001000.00000 160 D83 0.11954 -0.13636 0.000001000.00000 161 D84 -0.06703 0.01532 0.000001000.00000 162 D85 0.04403 -0.02241 0.000001000.00000 163 D86 0.04054 -0.06684 0.000001000.00000 164 D87 0.01353 0.02688 0.000001000.00000 165 D88 0.01003 -0.01755 0.000001000.00000 166 D89 0.17528 -0.07652 0.000001000.00000 167 D90 0.17179 -0.12095 0.000001000.00000 168 D91 -0.03295 -0.03926 0.000001000.00000 169 D92 -0.02985 0.00057 0.000001000.00000 RFO step: Lambda0=1.913122639D-09 Lambda=-2.61647433D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.04294491 RMS(Int)= 0.00209527 Iteration 2 RMS(Cart)= 0.00169796 RMS(Int)= 0.00074891 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00074889 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63992 -0.00384 0.00000 -0.01406 -0.01407 2.62586 R2 2.05492 0.00001 0.00000 0.00026 0.00026 2.05518 R3 2.86632 -0.00110 0.00000 0.00429 0.00397 2.87029 R4 4.24539 -0.00113 0.00000 0.06895 0.06900 4.31439 R5 2.66693 -0.01541 0.00000 -0.03779 -0.03770 2.62923 R6 2.05504 -0.00015 0.00000 -0.00070 -0.00070 2.05434 R7 2.85051 0.00204 0.00000 0.01482 0.01500 2.86551 R8 4.33506 -0.00069 0.00000 -0.06327 -0.06437 4.27069 R9 2.65071 -0.00001 0.00000 0.00518 0.00526 2.65597 R10 2.05367 -0.00022 0.00000 -0.00025 -0.00025 2.05342 R11 2.05325 -0.00011 0.00000 -0.00021 -0.00021 2.05304 R12 2.06919 0.00021 0.00000 0.00201 0.00176 2.07095 R13 2.07512 0.00019 0.00000 0.00002 0.00002 2.07515 R14 2.94406 -0.00082 0.00000 -0.00669 -0.00704 2.93702 R15 4.19120 0.00176 0.00000 0.22485 0.22564 4.41684 R16 2.07469 0.00006 0.00000 0.00060 0.00060 2.07529 R17 2.07043 -0.00013 0.00000 -0.00090 -0.00090 2.06954 R18 2.78956 -0.00005 0.00000 0.01430 0.01463 2.80420 R19 2.65625 -0.00063 0.00000 -0.00876 -0.00932 2.64693 R20 2.27024 0.00005 0.00000 0.00014 0.00014 2.27038 R21 2.63162 0.00089 0.00000 -0.00619 -0.00505 2.62657 R22 2.04034 0.00113 0.00000 0.01021 0.01110 2.05144 R23 2.79967 0.00091 0.00000 0.00144 0.00159 2.80125 R24 2.04473 0.00014 0.00000 -0.00118 -0.00118 2.04355 R25 2.63763 0.00000 0.00000 0.00250 0.00169 2.63932 R26 2.27233 -0.00081 0.00000 -0.00151 -0.00151 2.27082 A1 2.08066 0.00091 0.00000 0.02437 0.02429 2.10496 A2 2.09234 -0.00091 0.00000 -0.00081 -0.00064 2.09171 A3 1.72109 -0.00109 0.00000 -0.00445 -0.00409 1.71701 A4 2.02489 -0.00008 0.00000 -0.01780 -0.01793 2.00696 A5 1.72065 -0.00036 0.00000 0.00490 0.00524 1.72589 A6 1.65672 0.00163 0.00000 -0.01472 -0.01584 1.64088 A7 2.07043 -0.00022 0.00000 0.00247 0.00216 2.07259 A8 2.08996 0.00027 0.00000 -0.00020 -0.00037 2.08958 A9 1.73885 0.00050 0.00000 -0.00819 -0.00730 1.73156 A10 2.04371 -0.00021 0.00000 -0.00763 -0.00706 2.03665 A11 1.74242 -0.00056 0.00000 -0.00282 -0.00291 1.73951 A12 1.60247 0.00043 0.00000 0.02392 0.02274 1.62521 A13 2.07161 0.00146 0.00000 0.00430 0.00420 2.07581 A14 2.09359 -0.00112 0.00000 -0.00570 -0.00599 2.08759 A15 2.09071 -0.00026 0.00000 -0.00681 -0.00712 2.08359 A16 2.06185 0.00054 0.00000 0.00263 0.00264 2.06448 A17 2.09703 -0.00014 0.00000 0.00372 0.00377 2.10080 A18 2.09661 -0.00041 0.00000 -0.00800 -0.00812 2.08849 A19 1.92314 -0.00026 0.00000 -0.00727 -0.00667 1.91647 A20 1.87120 0.00030 0.00000 0.00566 0.00540 1.87660 A21 1.96420 0.00006 0.00000 -0.00131 -0.00105 1.96315 A22 1.84696 0.00007 0.00000 -0.00024 0.00055 1.84751 A23 1.93925 0.00033 0.00000 0.00893 0.00755 1.94680 A24 1.91413 -0.00050 0.00000 -0.00587 -0.00578 1.90835 A25 1.78759 0.00009 0.00000 0.00148 -0.00042 1.78717 A26 1.97947 -0.00161 0.00000 -0.00034 -0.00052 1.97896 A27 1.86753 0.00066 0.00000 -0.00932 -0.00916 1.85837 A28 1.91918 0.00049 0.00000 0.00442 0.00432 1.92350 A29 1.90508 0.00014 0.00000 -0.00282 -0.00271 1.90237 A30 1.94110 0.00076 0.00000 0.00886 0.00879 1.94989 A31 1.84503 -0.00035 0.00000 -0.00176 -0.00177 1.84326 A32 1.87126 0.00030 0.00000 0.00789 0.00848 1.87975 A33 2.29000 -0.00023 0.00000 -0.00801 -0.00832 2.28168 A34 2.12192 -0.00007 0.00000 0.00011 -0.00021 2.12171 A35 1.66873 -0.00013 0.00000 0.01659 0.01806 1.68679 A36 1.87234 -0.00062 0.00000 0.02497 0.02394 1.89628 A37 1.57464 0.00035 0.00000 0.06055 0.06045 1.63508 A38 1.87844 0.00033 0.00000 -0.01206 -0.01283 1.86561 A39 2.11238 -0.00028 0.00000 -0.04336 -0.04614 2.06624 A40 2.20332 0.00009 0.00000 0.00587 0.00259 2.20591 A41 1.86482 -0.00063 0.00000 -0.01792 -0.01875 1.84608 A42 1.74792 0.00113 0.00000 -0.04526 -0.04437 1.70355 A43 1.55930 -0.00031 0.00000 -0.01073 -0.01021 1.54909 A44 1.87552 -0.00099 0.00000 0.01063 0.01032 1.88584 A45 2.20850 0.00090 0.00000 0.00851 0.00752 2.21602 A46 2.08606 0.00008 0.00000 0.01688 0.01518 2.10123 A47 1.87592 0.00049 0.00000 -0.00281 -0.00248 1.87344 A48 2.27734 -0.00005 0.00000 0.00438 0.00414 2.28148 A49 2.12989 -0.00044 0.00000 -0.00143 -0.00166 2.12823 A50 1.90760 -0.00008 0.00000 0.00057 0.00028 1.90788 A51 1.87722 -0.00037 0.00000 -0.11684 -0.11581 1.76140 D1 -2.98004 0.00032 0.00000 -0.00164 -0.00138 -2.98142 D2 -0.08874 0.00022 0.00000 -0.01009 -0.01006 -0.09880 D3 0.61041 0.00052 0.00000 -0.01148 -0.01151 0.59890 D4 -2.78149 0.00042 0.00000 -0.01993 -0.02019 -2.80167 D5 -1.14862 -0.00050 0.00000 0.00887 0.00985 -1.13877 D6 1.74267 -0.00059 0.00000 0.00042 0.00117 1.74384 D7 -0.56190 0.00079 0.00000 0.00878 0.00859 -0.55331 D8 1.53978 0.00043 0.00000 -0.00130 -0.00127 1.53851 D9 -2.74759 0.00061 0.00000 -0.00616 -0.00613 -2.75372 D10 3.01474 0.00073 0.00000 -0.01109 -0.01125 3.00349 D11 -1.16677 0.00037 0.00000 -0.02117 -0.02111 -1.18789 D12 0.82904 0.00055 0.00000 -0.02603 -0.02597 0.80307 D13 1.23361 0.00030 0.00000 -0.00558 -0.00592 1.22769 D14 -2.94790 -0.00006 0.00000 -0.01567 -0.01578 -2.96368 D15 -0.95209 0.00012 0.00000 -0.02053 -0.02063 -0.97272 D16 1.10710 -0.00180 0.00000 -0.06544 -0.06495 1.04215 D17 -0.84558 -0.00098 0.00000 -0.05338 -0.05408 -0.89965 D18 -2.93832 -0.00110 0.00000 -0.06439 -0.06455 -3.00287 D19 -3.05600 -0.00123 0.00000 -0.03981 -0.03918 -3.09518 D20 1.27451 -0.00041 0.00000 -0.02775 -0.02831 1.24620 D21 -0.81823 -0.00053 0.00000 -0.03876 -0.03879 -0.85702 D22 -1.00916 -0.00103 0.00000 -0.06038 -0.06004 -1.06920 D23 -2.96184 -0.00020 0.00000 -0.04832 -0.04917 -3.01101 D24 1.22861 -0.00033 0.00000 -0.05933 -0.05965 1.16896 D25 2.96802 0.00014 0.00000 0.01108 0.01058 2.97859 D26 0.07568 -0.00016 0.00000 0.04885 0.04874 0.12442 D27 -0.60209 -0.00031 0.00000 -0.00454 -0.00448 -0.60658 D28 2.78875 -0.00060 0.00000 0.03322 0.03368 2.82244 D29 1.10305 0.00057 0.00000 0.01868 0.01784 1.12089 D30 -1.78929 0.00027 0.00000 0.05645 0.05601 -1.73328 D31 2.76419 0.00075 0.00000 0.00462 0.00323 2.76743 D32 -1.51692 0.00086 0.00000 0.00372 0.00341 -1.51351 D33 0.58921 0.00047 0.00000 -0.00059 -0.00081 0.58840 D34 -0.79952 0.00030 0.00000 -0.00838 -0.00936 -0.80887 D35 1.20255 0.00041 0.00000 -0.00928 -0.00918 1.19337 D36 -2.97450 0.00003 0.00000 -0.01359 -0.01340 -2.98790 D37 0.98095 -0.00013 0.00000 0.00002 -0.00172 0.97923 D38 2.98302 -0.00002 0.00000 -0.00087 -0.00155 2.98148 D39 -1.19403 -0.00040 0.00000 -0.00518 -0.00576 -1.19980 D40 1.07027 -0.00015 0.00000 -0.06339 -0.06359 1.00669 D41 -0.85725 -0.00032 0.00000 -0.06210 -0.06237 -0.91961 D42 -3.09719 -0.00040 0.00000 -0.09889 -0.09971 3.08628 D43 -1.05042 0.00009 0.00000 -0.06263 -0.06279 -1.11321 D44 -2.97794 -0.00007 0.00000 -0.06135 -0.06157 -3.03951 D45 1.06530 -0.00015 0.00000 -0.09813 -0.09891 0.96639 D46 -3.10824 0.00029 0.00000 -0.05956 -0.06009 3.11486 D47 1.24742 0.00012 0.00000 -0.05827 -0.05887 1.18856 D48 -0.99252 0.00004 0.00000 -0.09505 -0.09621 -1.08873 D49 -0.01709 0.00002 0.00000 0.01055 0.01085 -0.00625 D50 -2.90845 0.00007 0.00000 0.01726 0.01771 -2.89074 D51 2.87566 0.00019 0.00000 -0.02699 -0.02707 2.84859 D52 -0.01569 0.00025 0.00000 -0.02028 -0.02021 -0.03590 D53 -0.71588 0.00055 0.00000 0.04574 0.04547 -0.67042 D54 -2.73327 0.00029 0.00000 0.04279 0.04211 -2.69116 D55 1.47336 0.00067 0.00000 0.04518 0.04466 1.51801 D56 -0.02500 0.00024 0.00000 0.00008 0.00034 -0.02466 D57 -2.10528 0.00035 0.00000 0.01402 0.01406 -2.09121 D58 2.14889 0.00025 0.00000 0.01275 0.01277 2.16166 D59 -2.19110 0.00029 0.00000 0.00382 0.00415 -2.18695 D60 2.01180 0.00040 0.00000 0.01775 0.01788 2.02968 D61 -0.01721 0.00030 0.00000 0.01648 0.01659 -0.00063 D62 2.05629 0.00032 0.00000 0.00240 0.00256 2.05885 D63 -0.02399 0.00043 0.00000 0.01634 0.01629 -0.00770 D64 -2.05301 0.00033 0.00000 0.01506 0.01500 -2.03801 D65 -0.17078 0.00016 0.00000 -0.06288 -0.06071 -0.23149 D66 -1.78996 0.00024 0.00000 -0.03434 -0.03372 -1.82368 D67 0.13237 -0.00041 0.00000 -0.00402 -0.00428 0.12810 D68 2.85878 -0.00005 0.00000 -0.10966 -0.10698 2.75180 D69 1.35147 0.00013 0.00000 -0.04417 -0.04423 1.30724 D70 -3.00938 -0.00052 0.00000 -0.01385 -0.01479 -3.02416 D71 -0.28297 -0.00017 0.00000 -0.11949 -0.11749 -0.40046 D72 -0.17417 0.00032 0.00000 0.02133 0.02178 -0.15239 D73 2.96756 0.00041 0.00000 0.03001 0.03113 2.99870 D74 -0.12692 -0.00047 0.00000 0.06417 0.06419 -0.06273 D75 1.73626 0.00013 0.00000 0.01006 0.01079 1.74705 D76 -1.90869 0.00004 0.00000 0.08919 0.08974 -1.81895 D77 -1.90547 -0.00021 0.00000 0.04052 0.03973 -1.86575 D78 -0.04230 0.00039 0.00000 -0.01359 -0.01367 -0.05597 D79 2.59594 0.00030 0.00000 0.06554 0.06528 2.66121 D80 1.67901 -0.00048 0.00000 0.16861 0.16849 1.84750 D81 -2.74100 0.00012 0.00000 0.11450 0.11509 -2.62591 D82 -0.10277 0.00003 0.00000 0.19363 0.19404 0.09127 D83 2.24967 0.00013 0.00000 0.09422 0.09126 2.34093 D84 -1.38875 0.00059 0.00000 -0.04014 -0.04104 -1.42978 D85 1.88140 -0.00074 0.00000 -0.00703 -0.00709 1.87431 D86 -1.25106 -0.00046 0.00000 -0.02445 -0.02471 -1.27578 D87 -0.06295 -0.00019 0.00000 0.02770 0.02810 -0.03485 D88 3.08777 0.00008 0.00000 0.01027 0.01048 3.09825 D89 -2.74293 -0.00042 0.00000 -0.04217 -0.04219 -2.78512 D90 0.40779 -0.00015 0.00000 -0.05959 -0.05981 0.34798 D91 0.14852 -0.00007 0.00000 -0.03057 -0.03097 0.11755 D92 -3.00126 -0.00031 0.00000 -0.01490 -0.01520 -3.01646 Item Value Threshold Converged? Maximum Force 0.015407 0.000450 NO RMS Force 0.001349 0.000300 NO Maximum Displacement 0.237000 0.001800 NO RMS Displacement 0.043488 0.001200 NO Predicted change in Energy=-1.540637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404722 1.386357 0.110475 2 6 0 -1.343507 -1.337620 0.371261 3 6 0 -1.107213 -0.551057 1.494328 4 6 0 -1.141850 0.847957 1.364211 5 1 0 -1.295074 2.453567 -0.067886 6 1 0 -1.166284 -2.408233 0.436000 7 1 0 -0.643572 -0.993537 2.371820 8 1 0 -0.736008 1.471751 2.155722 9 6 0 -2.337322 -0.873824 -0.675916 10 1 0 -2.132686 -1.373954 -1.629326 11 1 0 -3.331921 -1.218887 -0.363551 12 6 0 -2.355256 0.672139 -0.834728 13 1 0 -3.362420 1.043648 -0.603136 14 1 0 -2.159697 0.975651 -1.868649 15 6 0 1.479754 -1.123364 0.108684 16 6 0 0.441042 -0.732336 -0.876296 17 6 0 0.470986 0.654377 -0.965794 18 6 0 1.466337 1.156330 0.011297 19 8 0 1.974024 0.049008 0.694504 20 1 0 0.203548 -1.424490 -1.678164 21 1 0 0.188719 1.257303 -1.817989 22 8 0 1.887882 -2.206958 0.429155 23 8 0 1.842410 2.273778 0.243423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.737117 0.000000 3 C 2.399403 1.391329 0.000000 4 C 1.389544 2.409017 1.405479 0.000000 5 H 1.087553 3.816844 3.391691 2.156934 0.000000 6 H 3.815984 1.087111 2.138376 3.385993 4.889539 7 H 3.370005 2.147217 1.086621 2.157466 4.273073 8 H 2.153488 3.383182 2.160321 1.086423 2.494184 9 C 2.568379 1.516363 2.515414 2.925031 3.539423 10 H 3.343076 2.150924 3.389096 3.857448 4.217773 11 H 3.275071 2.123166 2.974397 3.471803 4.209879 12 C 1.518891 2.552876 2.911756 2.517658 2.210321 13 H 2.111699 3.270458 3.468198 2.973161 2.558962 14 H 2.157683 3.321835 3.840335 3.391710 2.484865 15 C 3.823468 2.843529 2.989974 3.512159 4.530484 16 C 2.978158 2.259953 2.837220 3.165872 3.717204 17 C 2.283075 3.008016 3.161643 2.840359 2.676245 18 C 2.881967 3.774201 3.426034 2.954337 3.051964 19 O 3.680424 3.610158 3.239417 3.285650 4.129182 20 H 3.699544 2.569255 3.541989 4.028667 4.458496 21 H 2.504931 3.724804 3.990119 3.473380 2.587576 22 O 4.884128 3.346786 3.584298 4.402965 5.665575 23 O 3.368837 4.817532 4.271385 3.492125 3.158012 6 7 8 9 10 6 H 0.000000 7 H 2.453975 0.000000 8 H 4.265777 2.476467 0.000000 9 C 2.227577 3.488814 4.010499 0.000000 10 H 2.503845 4.286181 4.937138 1.095899 0.000000 11 H 2.596885 3.841908 4.508329 1.098120 1.750542 12 C 3.537951 3.998286 3.493442 1.554202 2.206223 13 H 4.221173 4.515819 3.833094 2.175505 2.900019 14 H 4.212951 4.915070 4.297507 2.207877 2.361917 15 C 2.959652 3.105987 3.979270 3.904861 4.016615 16 C 2.667255 3.434367 3.928941 2.789171 2.757318 17 C 3.745032 3.885555 3.445112 3.210300 3.366528 18 C 4.451649 3.826972 3.090044 4.365960 4.695418 19 O 3.995797 3.279040 3.391700 4.617074 4.928496 20 H 2.704419 4.160013 4.895882 2.786351 2.337291 21 H 4.511392 4.828405 4.085522 3.496700 3.513976 22 O 3.060798 3.413883 4.837223 4.566264 4.593060 23 O 5.568712 4.624449 3.308833 5.312508 5.710913 11 12 13 14 15 11 H 0.000000 12 C 2.179876 0.000000 13 H 2.275389 1.098196 0.000000 14 H 2.907822 1.095151 1.747195 0.000000 15 C 4.835736 4.338336 5.352502 4.643416 0.000000 16 C 3.838605 3.129467 4.206550 3.265858 1.483917 17 C 4.281813 2.829336 3.870150 2.799796 2.309216 18 C 5.367071 3.943954 4.868996 4.088394 2.281813 19 O 5.556986 4.633520 5.581292 4.951370 1.400694 20 H 3.777568 3.413900 4.468055 3.373706 2.216350 21 H 4.543326 2.789450 3.759269 2.365787 3.323614 22 O 5.371313 5.281175 6.260809 5.638421 1.201435 23 O 6.272227 4.620396 5.414808 4.707742 3.419100 16 17 18 19 20 16 C 0.000000 17 C 1.389921 0.000000 18 C 2.325105 1.482359 0.000000 19 O 2.329795 2.319954 1.396667 0.000000 20 H 1.085575 2.213749 3.333099 3.306862 0.000000 21 H 2.215652 1.081402 2.233560 3.310575 2.685477 22 O 2.443779 3.484353 3.415261 2.273150 2.808919 23 O 3.500618 2.442431 1.201667 2.273850 4.478343 21 22 23 21 H 0.000000 22 O 4.465189 0.000000 23 O 2.831490 4.484814 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 -1.339608 -1.377132 -0.233767 2 6 0 -1.274153 1.355392 -0.378137 3 6 0 -0.900635 0.615766 -1.495828 4 6 0 -0.936980 -0.787499 -1.425848 5 1 0 -1.241458 -2.450110 -0.085930 6 1 0 -1.100740 2.428582 -0.379447 7 1 0 -0.341735 1.095395 -2.294784 8 1 0 -0.435421 -1.377004 -2.188238 9 6 0 -2.379212 0.845090 0.526182 10 1 0 -2.292281 1.307460 1.515957 11 1 0 -3.333664 1.197645 0.113152 12 6 0 -2.400933 -0.706076 0.620811 13 1 0 -3.370514 -1.072813 0.258252 14 1 0 -2.324809 -1.049970 1.657776 15 6 0 1.500904 1.144334 0.205104 16 6 0 0.357845 0.709027 1.045303 17 6 0 0.390269 -0.680004 1.083035 18 6 0 1.497818 -1.137470 0.210425 19 8 0 2.071420 -0.001144 -0.364399 20 1 0 0.021609 1.367230 1.840405 21 1 0 0.015972 -1.318057 1.871843 22 8 0 1.933421 2.241888 -0.022381 23 8 0 1.909052 -2.242859 -0.019802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225188 0.8536105 0.6503598 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1774535797 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.014864 0.002411 -0.003437 Ang= -1.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682567899 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003116049 -0.001598267 -0.003320825 2 6 -0.001516995 0.002012278 -0.000713668 3 6 0.001879048 0.000143428 -0.000656089 4 6 0.000001407 -0.000512493 -0.000707115 5 1 0.001718576 0.000139374 0.002685998 6 1 0.000834224 -0.000122527 -0.000688679 7 1 -0.001576461 -0.000090387 0.001039982 8 1 -0.000115918 0.000317291 -0.000094748 9 6 0.000802454 -0.001992486 0.000258771 10 1 -0.001186544 0.000816352 0.000154010 11 1 0.000228467 -0.000182429 0.000183774 12 6 -0.000569991 0.002003236 0.001553518 13 1 -0.000085426 0.000298146 -0.000409527 14 1 0.000033344 -0.000611968 -0.000165279 15 6 -0.000575279 -0.000424317 0.000205713 16 6 0.009524812 -0.004592996 -0.000657784 17 6 -0.003452668 0.003384797 0.001527485 18 6 0.000803456 -0.000574705 -0.003802962 19 8 -0.001139077 -0.000370033 0.001213433 20 1 -0.002830873 0.001521788 0.002542432 21 1 0.000358048 0.000194005 -0.000074946 22 8 0.000016379 -0.000064838 -0.000295832 23 8 -0.000034934 0.000306753 0.000222337 ------------------------------------------------------------------- Cartesian Forces: Max 0.009524812 RMS 0.001858569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002400000 RMS 0.000572992 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 25 28 29 31 32 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03020 0.00067 0.00203 0.00584 0.00977 Eigenvalues --- 0.01284 0.01307 0.01553 0.01724 0.02269 Eigenvalues --- 0.02297 0.02559 0.02693 0.02940 0.03394 Eigenvalues --- 0.03546 0.03657 0.03868 0.04032 0.04150 Eigenvalues --- 0.04463 0.04794 0.05261 0.05786 0.06217 Eigenvalues --- 0.06577 0.06774 0.07334 0.08200 0.08761 Eigenvalues --- 0.10003 0.10487 0.11945 0.12355 0.13350 Eigenvalues --- 0.14106 0.16582 0.17477 0.19545 0.21430 Eigenvalues --- 0.21581 0.22675 0.23295 0.26360 0.28220 Eigenvalues --- 0.28805 0.30837 0.31026 0.32117 0.32390 Eigenvalues --- 0.33267 0.33862 0.34098 0.34245 0.34755 Eigenvalues --- 0.34904 0.36307 0.36439 0.39549 0.46487 Eigenvalues --- 0.52640 0.92977 0.944261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D71 D83 1 0.58027 0.52907 -0.14653 0.14492 -0.13165 D28 D4 D90 R15 D33 1 0.12890 -0.12773 -0.12375 0.11962 -0.11643 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05522 -0.08293 0.00024 -0.03020 2 R2 0.00246 0.00078 -0.00009 0.00067 3 R3 0.01918 -0.00352 0.00013 0.00203 4 R4 -0.45144 0.58027 0.00147 0.00584 5 R5 0.05697 -0.07081 -0.00178 0.00977 6 R6 0.00265 0.00072 -0.00026 0.01284 7 R7 0.02041 -0.03399 0.00007 0.01307 8 R8 -0.46903 0.52907 -0.00233 0.01553 9 R9 -0.04423 0.07345 -0.00015 0.01724 10 R10 -0.00023 0.00073 0.00020 0.02269 11 R11 -0.00015 0.00010 -0.00002 0.02297 12 R12 -0.00255 -0.00097 0.00067 0.02559 13 R13 -0.00210 0.00069 0.00064 0.02693 14 R14 0.00833 0.00581 0.00096 0.02940 15 R15 0.07983 0.11962 -0.00032 0.03394 16 R16 -0.00186 -0.00054 0.00081 0.03546 17 R17 0.00045 0.00179 -0.00161 0.03657 18 R18 0.01570 -0.02169 0.00086 0.03868 19 R19 0.00247 0.01187 0.00086 0.04032 20 R20 -0.00172 0.00015 0.00212 0.04150 21 R21 0.06885 -0.09818 0.00087 0.04463 22 R22 0.01165 -0.01609 0.00189 0.04794 23 R23 0.01505 -0.01887 -0.00071 0.05261 24 R24 0.00694 -0.00122 0.00094 0.05786 25 R25 0.00362 0.01056 0.00150 0.06217 26 R26 -0.00184 -0.00066 -0.00028 0.06577 27 A1 -0.03198 -0.00145 0.00128 0.06774 28 A2 -0.01988 0.03747 0.00000 0.07334 29 A3 0.01165 -0.02170 0.00023 0.08200 30 A4 -0.00792 0.00759 0.00053 0.08761 31 A5 0.05192 -0.01311 0.00020 0.10003 32 A6 0.08141 -0.06911 0.00033 0.10487 33 A7 -0.02398 0.00008 0.00113 0.11945 34 A8 -0.02606 0.03739 -0.00059 0.12355 35 A9 0.01963 -0.01556 0.00007 0.13350 36 A10 -0.00794 0.01146 -0.00028 0.14106 37 A11 0.03723 -0.04084 -0.00159 0.16582 38 A12 0.07824 -0.05617 0.00038 0.17477 39 A13 -0.01926 0.01973 -0.00084 0.19545 40 A14 0.01072 0.00048 0.00189 0.21430 41 A15 0.02394 -0.02517 -0.00037 0.21581 42 A16 -0.01950 0.00224 -0.00078 0.22675 43 A17 0.00971 0.00962 0.00069 0.23295 44 A18 0.02317 -0.01415 -0.00040 0.26360 45 A19 0.00244 0.01898 -0.00037 0.28220 46 A20 0.00117 -0.02032 -0.00138 0.28805 47 A21 -0.01146 0.01233 -0.00036 0.30837 48 A22 0.00969 -0.00292 0.00260 0.31026 49 A23 -0.00723 -0.00237 0.00033 0.32117 50 A24 0.00708 -0.00762 0.00016 0.32390 51 A25 -0.06911 0.08050 -0.00004 0.33267 52 A26 -0.02756 0.01024 -0.00036 0.33862 53 A27 0.01348 -0.01612 -0.00007 0.34098 54 A28 0.00088 0.00910 0.00027 0.34245 55 A29 0.00692 -0.01351 0.00041 0.34755 56 A30 0.00487 0.01207 -0.00043 0.34904 57 A31 0.00431 -0.00483 0.00041 0.36307 58 A32 0.00635 -0.01235 -0.00037 0.36439 59 A33 -0.00745 0.00391 -0.00162 0.39549 60 A34 0.00114 0.00884 0.00068 0.46487 61 A35 0.04448 -0.07710 -0.00016 0.52640 62 A36 0.00702 -0.02618 -0.00018 0.92977 63 A37 0.08924 -0.02196 0.00030 0.94426 64 A38 -0.00899 0.01249 0.000001000.00000 65 A39 -0.00579 0.04227 0.000001000.00000 66 A40 -0.06473 0.01451 0.000001000.00000 67 A41 0.02394 -0.01735 0.000001000.00000 68 A42 0.04190 -0.10844 0.000001000.00000 69 A43 0.10162 0.00496 0.000001000.00000 70 A44 -0.01010 0.03382 0.000001000.00000 71 A45 -0.05923 0.00079 0.000001000.00000 72 A46 -0.00364 0.01254 0.000001000.00000 73 A47 0.00536 -0.02610 0.000001000.00000 74 A48 -0.00609 0.00826 0.000001000.00000 75 A49 0.00074 0.01752 0.000001000.00000 76 A50 0.01352 -0.00273 0.000001000.00000 77 A51 -0.06761 0.00596 0.000001000.00000 78 D1 -0.03890 0.00023 0.000001000.00000 79 D2 0.02225 -0.01184 0.000001000.00000 80 D3 0.11925 -0.11566 0.000001000.00000 81 D4 0.18041 -0.12773 0.000001000.00000 82 D5 0.02110 -0.03025 0.000001000.00000 83 D6 0.08226 -0.04231 0.000001000.00000 84 D7 -0.12913 0.09149 0.000001000.00000 85 D8 -0.12779 0.07002 0.000001000.00000 86 D9 -0.11510 0.06018 0.000001000.00000 87 D10 0.02617 -0.01545 0.000001000.00000 88 D11 0.02751 -0.03692 0.000001000.00000 89 D12 0.04020 -0.04676 0.000001000.00000 90 D13 -0.07039 0.03181 0.000001000.00000 91 D14 -0.06905 0.01035 0.000001000.00000 92 D15 -0.05635 0.00050 0.000001000.00000 93 D16 -0.00619 0.00364 0.000001000.00000 94 D17 -0.01633 0.01037 0.000001000.00000 95 D18 -0.02934 0.00280 0.000001000.00000 96 D19 -0.02210 -0.00763 0.000001000.00000 97 D20 -0.03223 -0.00090 0.000001000.00000 98 D21 -0.04525 -0.00847 0.000001000.00000 99 D22 -0.00521 -0.01629 0.000001000.00000 100 D23 -0.01535 -0.00956 0.000001000.00000 101 D24 -0.02836 -0.01714 0.000001000.00000 102 D25 0.02863 -0.01876 0.000001000.00000 103 D26 -0.03499 0.00464 0.000001000.00000 104 D27 -0.11731 0.10549 0.000001000.00000 105 D28 -0.18093 0.12890 0.000001000.00000 106 D29 -0.01982 0.03937 0.000001000.00000 107 D30 -0.08344 0.06277 0.000001000.00000 108 D31 0.07889 -0.09623 0.000001000.00000 109 D32 0.09221 -0.10095 0.000001000.00000 110 D33 0.09480 -0.11643 0.000001000.00000 111 D34 -0.06797 0.02253 0.000001000.00000 112 D35 -0.05465 0.01781 0.000001000.00000 113 D36 -0.05206 0.00233 0.000001000.00000 114 D37 0.01406 -0.05137 0.000001000.00000 115 D38 0.02738 -0.05609 0.000001000.00000 116 D39 0.02997 -0.07157 0.000001000.00000 117 D40 -0.01369 -0.03163 0.000001000.00000 118 D41 -0.02363 -0.00755 0.000001000.00000 119 D42 0.00171 -0.00308 0.000001000.00000 120 D43 -0.00518 -0.01504 0.000001000.00000 121 D44 -0.01512 0.00904 0.000001000.00000 122 D45 0.01022 0.01351 0.000001000.00000 123 D46 -0.01996 -0.00820 0.000001000.00000 124 D47 -0.02990 0.01588 0.000001000.00000 125 D48 -0.00456 0.02035 0.000001000.00000 126 D49 0.01040 0.01102 0.000001000.00000 127 D50 -0.04831 0.01939 0.000001000.00000 128 D51 0.07169 -0.00807 0.000001000.00000 129 D52 0.01297 0.00031 0.000001000.00000 130 D53 0.06703 -0.04618 0.000001000.00000 131 D54 0.05926 -0.03012 0.000001000.00000 132 D55 0.04877 -0.01788 0.000001000.00000 133 D56 0.02222 0.01557 0.000001000.00000 134 D57 0.01783 0.03857 0.000001000.00000 135 D58 0.00548 0.04576 0.000001000.00000 136 D59 0.03316 -0.01694 0.000001000.00000 137 D60 0.02876 0.00606 0.000001000.00000 138 D61 0.01641 0.01325 0.000001000.00000 139 D62 0.02116 -0.00723 0.000001000.00000 140 D63 0.01677 0.01577 0.000001000.00000 141 D64 0.00442 0.02296 0.000001000.00000 142 D65 0.04201 -0.02630 0.000001000.00000 143 D66 -0.05532 0.03924 0.000001000.00000 144 D67 -0.03337 -0.01461 0.000001000.00000 145 D68 -0.18206 0.09974 0.000001000.00000 146 D69 -0.05034 0.08442 0.000001000.00000 147 D70 -0.02840 0.03057 0.000001000.00000 148 D71 -0.17708 0.14492 0.000001000.00000 149 D72 0.03684 0.03477 0.000001000.00000 150 D73 0.03249 -0.00539 0.000001000.00000 151 D74 0.01207 0.01396 0.000001000.00000 152 D75 0.06473 -0.10145 0.000001000.00000 153 D76 -0.11659 0.02127 0.000001000.00000 154 D77 -0.03700 0.10579 0.000001000.00000 155 D78 0.01566 -0.00961 0.000001000.00000 156 D79 -0.16566 0.11311 0.000001000.00000 157 D80 0.10220 -0.03112 0.000001000.00000 158 D81 0.15486 -0.14653 0.000001000.00000 159 D82 -0.02646 -0.02381 0.000001000.00000 160 D83 0.10400 -0.13165 0.000001000.00000 161 D84 -0.05319 0.00938 0.000001000.00000 162 D85 0.04740 -0.02335 0.000001000.00000 163 D86 0.04822 -0.06717 0.000001000.00000 164 D87 0.00763 0.02933 0.000001000.00000 165 D88 0.00844 -0.01449 0.000001000.00000 166 D89 0.19070 -0.07993 0.000001000.00000 167 D90 0.19152 -0.12375 0.000001000.00000 168 D91 -0.02799 -0.03976 0.000001000.00000 169 D92 -0.02867 -0.00060 0.000001000.00000 RFO step: Lambda0=1.932628471D-06 Lambda=-1.47815210D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02460838 RMS(Int)= 0.00048924 Iteration 2 RMS(Cart)= 0.00050564 RMS(Int)= 0.00027328 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00027328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62586 -0.00061 0.00000 0.00406 0.00408 2.62994 R2 2.05518 -0.00013 0.00000 -0.00010 -0.00010 2.05507 R3 2.87029 -0.00106 0.00000 -0.00865 -0.00860 2.86169 R4 4.31439 0.00069 0.00000 -0.02905 -0.02891 4.28548 R5 2.62923 -0.00015 0.00000 0.00241 0.00250 2.63173 R6 2.05434 0.00022 0.00000 0.00067 0.00067 2.05501 R7 2.86551 -0.00085 0.00000 -0.00495 -0.00510 2.86041 R8 4.27069 0.00043 0.00000 0.01496 0.01450 4.28519 R9 2.65597 -0.00050 0.00000 -0.00587 -0.00576 2.65021 R10 2.05342 0.00021 0.00000 0.00022 0.00022 2.05364 R11 2.05304 0.00007 0.00000 0.00035 0.00035 2.05339 R12 2.07095 -0.00086 0.00000 -0.00206 -0.00202 2.06893 R13 2.07515 -0.00010 0.00000 -0.00009 -0.00009 2.07506 R14 2.93702 0.00087 0.00000 0.00730 0.00708 2.94410 R15 4.41684 0.00069 0.00000 0.04139 0.04161 4.45845 R16 2.07529 0.00010 0.00000 -0.00026 -0.00026 2.07503 R17 2.06954 -0.00001 0.00000 0.00018 0.00018 2.06971 R18 2.80420 -0.00089 0.00000 -0.00907 -0.00896 2.79524 R19 2.64693 -0.00007 0.00000 0.00054 0.00057 2.64749 R20 2.27038 -0.00002 0.00000 0.00041 0.00041 2.27079 R21 2.62657 0.00240 0.00000 0.01178 0.01195 2.63852 R22 2.05144 -0.00193 0.00000 -0.00949 -0.00933 2.04211 R23 2.80125 -0.00162 0.00000 -0.00591 -0.00598 2.79527 R24 2.04355 0.00008 0.00000 0.00038 0.00038 2.04394 R25 2.63932 0.00094 0.00000 0.00465 0.00451 2.64383 R26 2.27082 0.00032 0.00000 0.00038 0.00038 2.27120 A1 2.10496 -0.00113 0.00000 -0.02871 -0.02865 2.07631 A2 2.09171 -0.00007 0.00000 -0.00155 -0.00150 2.09021 A3 1.71701 -0.00010 0.00000 0.00540 0.00535 1.72236 A4 2.00696 0.00112 0.00000 0.02734 0.02722 2.03418 A5 1.72589 -0.00026 0.00000 -0.00577 -0.00578 1.72011 A6 1.64088 0.00062 0.00000 0.00894 0.00875 1.64963 A7 2.07259 0.00024 0.00000 0.00193 0.00184 2.07443 A8 2.08958 -0.00016 0.00000 -0.00357 -0.00351 2.08607 A9 1.73156 0.00030 0.00000 -0.00546 -0.00541 1.72614 A10 2.03665 -0.00017 0.00000 0.00039 0.00045 2.03711 A11 1.73951 -0.00076 0.00000 -0.01376 -0.01375 1.72576 A12 1.62521 0.00065 0.00000 0.02229 0.02214 1.64735 A13 2.07581 -0.00048 0.00000 -0.00709 -0.00725 2.06856 A14 2.08759 0.00055 0.00000 0.00818 0.00799 2.09558 A15 2.08359 0.00008 0.00000 0.00767 0.00748 2.09107 A16 2.06448 0.00060 0.00000 0.00345 0.00338 2.06787 A17 2.10080 -0.00048 0.00000 -0.00505 -0.00500 2.09580 A18 2.08849 -0.00009 0.00000 0.00325 0.00324 2.09173 A19 1.91647 0.00006 0.00000 0.01230 0.01237 1.92884 A20 1.87660 -0.00018 0.00000 -0.00847 -0.00866 1.86794 A21 1.96315 0.00023 0.00000 0.00445 0.00450 1.96766 A22 1.84751 0.00001 0.00000 -0.00312 -0.00296 1.84455 A23 1.94680 -0.00014 0.00000 -0.00583 -0.00612 1.94068 A24 1.90835 -0.00001 0.00000 -0.00004 0.00013 1.90848 A25 1.78717 -0.00024 0.00000 -0.03297 -0.03336 1.75381 A26 1.97896 -0.00050 0.00000 -0.00937 -0.00950 1.96946 A27 1.85837 0.00017 0.00000 0.00957 0.00967 1.86804 A28 1.92350 0.00048 0.00000 0.00459 0.00447 1.92797 A29 1.90237 0.00031 0.00000 0.00491 0.00502 1.90739 A30 1.94989 -0.00028 0.00000 -0.00839 -0.00840 1.94149 A31 1.84326 -0.00013 0.00000 0.00035 0.00031 1.84357 A32 1.87975 -0.00054 0.00000 -0.00529 -0.00528 1.87447 A33 2.28168 0.00003 0.00000 0.00240 0.00239 2.28407 A34 2.12171 0.00051 0.00000 0.00289 0.00288 2.12459 A35 1.68679 0.00027 0.00000 0.00757 0.00800 1.69480 A36 1.89628 -0.00073 0.00000 -0.02068 -0.02101 1.87528 A37 1.63508 -0.00053 0.00000 -0.05434 -0.05440 1.58069 A38 1.86561 0.00063 0.00000 0.01034 0.00984 1.87545 A39 2.06624 0.00044 0.00000 0.02924 0.02868 2.09492 A40 2.20591 -0.00043 0.00000 0.00369 0.00146 2.20737 A41 1.84608 -0.00007 0.00000 0.01782 0.01749 1.86356 A42 1.70355 0.00108 0.00000 0.00466 0.00520 1.70874 A43 1.54909 -0.00024 0.00000 0.01130 0.01124 1.56033 A44 1.88584 -0.00077 0.00000 -0.00957 -0.00991 1.87593 A45 2.21602 0.00066 0.00000 -0.00192 -0.00204 2.21397 A46 2.10123 -0.00017 0.00000 -0.00307 -0.00330 2.09794 A47 1.87344 0.00032 0.00000 0.00267 0.00233 1.87577 A48 2.28148 -0.00013 0.00000 0.00011 0.00017 2.28166 A49 2.12823 -0.00019 0.00000 -0.00262 -0.00255 2.12569 A50 1.90788 0.00033 0.00000 0.00073 0.00046 1.90834 A51 1.76140 0.00087 0.00000 0.03971 0.03934 1.80074 D1 -2.98142 0.00045 0.00000 0.01397 0.01410 -2.96731 D2 -0.09880 0.00061 0.00000 0.02162 0.02167 -0.07713 D3 0.59890 0.00038 0.00000 0.01487 0.01488 0.61378 D4 -2.80167 0.00054 0.00000 0.02252 0.02245 -2.77922 D5 -1.13877 -0.00028 0.00000 0.00144 0.00169 -1.13708 D6 1.74384 -0.00012 0.00000 0.00909 0.00926 1.75310 D7 -0.55331 -0.00030 0.00000 -0.01540 -0.01547 -0.56878 D8 1.53851 -0.00009 0.00000 -0.00844 -0.00844 1.53006 D9 -2.75372 0.00008 0.00000 -0.00067 -0.00061 -2.75433 D10 3.00349 0.00016 0.00000 -0.00145 -0.00146 3.00203 D11 -1.18789 0.00037 0.00000 0.00551 0.00557 -1.18231 D12 0.80307 0.00054 0.00000 0.01328 0.01340 0.81648 D13 1.22769 -0.00005 0.00000 -0.00401 -0.00424 1.22345 D14 -2.96368 0.00016 0.00000 0.00295 0.00279 -2.96089 D15 -0.97272 0.00033 0.00000 0.01072 0.01062 -0.96210 D16 1.04215 -0.00034 0.00000 -0.03576 -0.03598 1.00617 D17 -0.89965 0.00011 0.00000 -0.03169 -0.03177 -0.93143 D18 -3.00287 0.00026 0.00000 -0.03045 -0.03043 -3.03330 D19 -3.09518 -0.00162 0.00000 -0.06596 -0.06611 3.12189 D20 1.24620 -0.00117 0.00000 -0.06189 -0.06190 1.18430 D21 -0.85702 -0.00103 0.00000 -0.06065 -0.06056 -0.91757 D22 -1.06920 -0.00039 0.00000 -0.03700 -0.03732 -1.10652 D23 -3.01101 0.00007 0.00000 -0.03293 -0.03311 -3.04411 D24 1.16896 0.00021 0.00000 -0.03169 -0.03176 1.13720 D25 2.97859 -0.00011 0.00000 -0.00862 -0.00873 2.96986 D26 0.12442 -0.00070 0.00000 -0.04381 -0.04384 0.08059 D27 -0.60658 -0.00039 0.00000 -0.01161 -0.01161 -0.61819 D28 2.82244 -0.00097 0.00000 -0.04680 -0.04671 2.77572 D29 1.12089 0.00052 0.00000 0.01047 0.01032 1.13120 D30 -1.73328 -0.00007 0.00000 -0.02472 -0.02479 -1.75807 D31 2.76743 0.00034 0.00000 0.01432 0.01414 2.78156 D32 -1.51351 0.00029 0.00000 0.01236 0.01223 -1.50128 D33 0.58840 0.00030 0.00000 0.00939 0.00936 0.59776 D34 -0.80887 0.00018 0.00000 0.01179 0.01169 -0.79718 D35 1.19337 0.00013 0.00000 0.00984 0.00978 1.20316 D36 -2.98790 0.00014 0.00000 0.00687 0.00691 -2.98098 D37 0.97923 -0.00037 0.00000 0.00803 0.00791 0.98714 D38 2.98148 -0.00042 0.00000 0.00607 0.00600 2.98748 D39 -1.19980 -0.00041 0.00000 0.00310 0.00313 -1.19667 D40 1.00669 0.00017 0.00000 -0.03552 -0.03561 0.97108 D41 -0.91961 -0.00045 0.00000 -0.04463 -0.04411 -0.96373 D42 3.08628 0.00056 0.00000 -0.01396 -0.01435 3.07194 D43 -1.11321 0.00005 0.00000 -0.03188 -0.03205 -1.14526 D44 -3.03951 -0.00057 0.00000 -0.04099 -0.04056 -3.08007 D45 0.96639 0.00044 0.00000 -0.01031 -0.01079 0.95560 D46 3.11486 0.00019 0.00000 -0.03513 -0.03517 3.07969 D47 1.18856 -0.00043 0.00000 -0.04424 -0.04367 1.14488 D48 -1.08873 0.00058 0.00000 -0.01356 -0.01391 -1.10264 D49 -0.00625 0.00016 0.00000 0.00201 0.00211 -0.00414 D50 -2.89074 0.00006 0.00000 -0.00432 -0.00419 -2.89493 D51 2.84859 0.00082 0.00000 0.03721 0.03721 2.88580 D52 -0.03590 0.00072 0.00000 0.03088 0.03092 -0.00498 D53 -0.67042 0.00031 0.00000 0.02572 0.02512 -0.64530 D54 -2.69116 0.00049 0.00000 0.03129 0.03081 -2.66034 D55 1.51801 0.00056 0.00000 0.03638 0.03571 1.55372 D56 -0.02466 0.00010 0.00000 0.00497 0.00509 -0.01957 D57 -2.09121 -0.00001 0.00000 -0.00452 -0.00448 -2.09570 D58 2.16166 0.00012 0.00000 -0.00308 -0.00304 2.15863 D59 -2.18695 -0.00005 0.00000 -0.01015 -0.00997 -2.19692 D60 2.02968 -0.00016 0.00000 -0.01964 -0.01954 2.01014 D61 -0.00063 -0.00003 0.00000 -0.01821 -0.01809 -0.01872 D62 2.05885 0.00002 0.00000 -0.00285 -0.00283 2.05602 D63 -0.00770 -0.00009 0.00000 -0.01234 -0.01240 -0.02011 D64 -2.03801 0.00004 0.00000 -0.01091 -0.01096 -2.04897 D65 -0.23149 -0.00006 0.00000 -0.05159 -0.05205 -0.28354 D66 -1.82368 0.00008 0.00000 -0.00521 -0.00508 -1.82875 D67 0.12810 -0.00045 0.00000 -0.02203 -0.02219 0.10591 D68 2.75180 0.00044 0.00000 0.04758 0.04818 2.79998 D69 1.30724 0.00012 0.00000 -0.00525 -0.00523 1.30201 D70 -3.02416 -0.00040 0.00000 -0.02208 -0.02234 -3.04651 D71 -0.40046 0.00049 0.00000 0.04753 0.04802 -0.35244 D72 -0.15239 -0.00017 0.00000 -0.01097 -0.01080 -0.16319 D73 2.99870 -0.00021 0.00000 -0.01093 -0.01066 2.98803 D74 -0.06273 0.00023 0.00000 0.04049 0.04028 -0.02245 D75 1.74705 0.00113 0.00000 0.04934 0.04935 1.79640 D76 -1.81895 0.00033 0.00000 0.01177 0.01182 -1.80713 D77 -1.86575 -0.00006 0.00000 0.03574 0.03557 -1.83017 D78 -0.05597 0.00084 0.00000 0.04460 0.04465 -0.01132 D79 2.66121 0.00004 0.00000 0.00702 0.00712 2.66833 D80 1.84750 -0.00141 0.00000 -0.05127 -0.05143 1.79607 D81 -2.62591 -0.00052 0.00000 -0.04241 -0.04235 -2.66826 D82 0.09127 -0.00132 0.00000 -0.07998 -0.07988 0.01139 D83 2.34093 -0.00037 0.00000 0.00274 0.00218 2.34311 D84 -1.42978 0.00113 0.00000 0.09196 0.09221 -1.33758 D85 1.87431 -0.00084 0.00000 -0.03402 -0.03405 1.84026 D86 -1.27578 0.00005 0.00000 -0.01243 -0.01254 -1.28832 D87 -0.03485 -0.00099 0.00000 -0.05269 -0.05241 -0.08726 D88 3.09825 -0.00010 0.00000 -0.03110 -0.03090 3.06735 D89 -2.78512 -0.00051 0.00000 -0.01853 -0.01837 -2.80349 D90 0.34798 0.00038 0.00000 0.00306 0.00314 0.35112 D91 0.11755 0.00075 0.00000 0.03870 0.03877 0.15632 D92 -3.01646 -0.00005 0.00000 0.01940 0.01958 -2.99688 Item Value Threshold Converged? Maximum Force 0.002400 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.120951 0.001800 NO RMS Displacement 0.024688 0.001200 NO Predicted change in Energy=-8.118850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393998 1.375800 0.111646 2 6 0 -1.345145 -1.344265 0.350933 3 6 0 -1.108537 -0.572407 1.485716 4 6 0 -1.136209 0.824388 1.363177 5 1 0 -1.256796 2.445124 -0.031088 6 1 0 -1.167294 -2.416022 0.398755 7 1 0 -0.681692 -1.028347 2.375056 8 1 0 -0.735120 1.445186 2.159703 9 6 0 -2.342207 -0.865316 -0.682343 10 1 0 -2.160220 -1.352438 -1.645801 11 1 0 -3.332710 -1.210541 -0.357557 12 6 0 -2.358819 0.685570 -0.829595 13 1 0 -3.363079 1.061559 -0.593328 14 1 0 -2.166488 0.987936 -1.864557 15 6 0 1.493390 -1.106473 0.136483 16 6 0 0.470066 -0.742295 -0.867581 17 6 0 0.461757 0.650081 -0.971088 18 6 0 1.468557 1.172293 -0.021530 19 8 0 1.966538 0.084175 0.703291 20 1 0 0.197245 -1.445604 -1.641338 21 1 0 0.173035 1.234687 -1.834074 22 8 0 1.905766 -2.179948 0.485148 23 8 0 1.849132 2.294462 0.179418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731006 0.000000 3 C 2.401056 1.392652 0.000000 4 C 1.391704 2.402362 1.402433 0.000000 5 H 1.087498 3.809621 3.380558 2.141332 0.000000 6 H 3.809427 1.087465 2.140993 3.381025 4.880934 7 H 3.377917 2.153380 1.086739 2.159423 4.264419 8 H 2.152550 3.380061 2.159718 1.086608 2.464059 9 C 2.559711 1.513666 2.511617 2.914392 3.544187 10 H 3.334516 2.156702 3.394243 3.852417 4.224328 11 H 3.266178 2.114299 2.958347 3.453473 4.216620 12 C 1.514343 2.557618 2.916570 2.514418 2.224433 13 H 2.114951 3.278975 3.474943 2.973737 2.582013 14 H 2.156979 3.319964 3.844251 3.392122 2.512478 15 C 3.807796 2.856539 2.979208 3.485368 4.495047 16 C 2.986628 2.267627 2.838813 3.164000 3.720406 17 C 2.267776 2.998341 3.161675 2.834196 2.656916 18 C 2.872868 3.793245 3.457916 2.970396 3.007946 19 O 3.648498 3.623788 3.240274 3.257361 4.062423 20 H 3.683114 2.521583 3.499429 3.994755 4.454762 21 H 2.502265 3.705418 3.991118 3.479206 2.600064 22 O 4.865315 3.359286 3.559683 4.364697 5.626686 23 O 3.371413 4.844910 4.321245 3.531949 3.116697 6 7 8 9 10 6 H 0.000000 7 H 2.463172 0.000000 8 H 4.265752 2.483465 0.000000 9 C 2.225731 3.483041 3.999797 0.000000 10 H 2.509446 4.296321 4.933505 1.094832 0.000000 11 H 2.591181 3.811596 4.487422 1.098073 1.747696 12 C 3.542378 4.002506 3.485588 1.557949 2.204338 13 H 4.230752 4.513186 3.825248 2.182419 2.895159 14 H 4.208075 4.923854 4.295645 2.205233 2.350584 15 C 2.977070 3.122226 3.945966 3.929432 4.072579 16 C 2.661938 3.452979 3.924538 2.821050 2.810037 17 C 3.732461 3.914240 3.444787 3.200315 3.367504 18 C 4.472176 3.900001 3.112626 4.371550 4.709623 19 O 4.020526 3.323496 3.357446 4.624586 4.961070 20 H 2.639253 4.132560 4.865581 2.775828 2.359309 21 H 4.484382 4.854756 4.101135 3.473174 3.488946 22 O 3.083325 3.404831 4.787485 4.597452 4.664543 23 O 5.597820 4.718787 3.364692 5.319225 5.718934 11 12 13 14 15 11 H 0.000000 12 C 2.183236 0.000000 13 H 2.284502 1.098056 0.000000 14 H 2.909368 1.095245 1.747361 0.000000 15 C 4.852438 4.357091 5.368266 4.667486 0.000000 16 C 3.865293 3.169043 4.245245 3.307429 1.479176 17 C 4.270400 2.824346 3.865409 2.796446 2.318720 18 C 5.370566 3.941913 4.866613 4.079742 2.284373 19 O 5.557312 4.628189 5.571473 4.948993 1.400993 20 H 3.763500 3.425535 4.478850 3.399879 2.226128 21 H 4.522112 2.778632 3.751470 2.352698 3.332786 22 O 5.393657 5.303436 6.279427 5.669203 1.201653 23 O 6.278923 4.616654 5.411499 4.691487 3.419760 16 17 18 19 20 16 C 0.000000 17 C 1.396243 0.000000 18 C 2.319146 1.479193 0.000000 19 O 2.321663 2.321241 1.399054 0.000000 20 H 1.080636 2.216099 3.330675 3.311782 0.000000 21 H 2.220540 1.081605 2.228808 3.313389 2.687321 22 O 2.440892 3.494975 3.418391 2.275419 2.824933 23 O 3.495701 2.439767 1.201866 2.274554 4.475710 21 22 23 21 H 0.000000 22 O 4.476704 0.000000 23 O 2.826053 4.485201 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 -1.316428 -1.369342 -0.274530 2 6 0 -1.296899 1.361186 -0.321769 3 6 0 -0.913125 0.673351 -1.470281 4 6 0 -0.925681 -0.728827 -1.446663 5 1 0 -1.174495 -2.444162 -0.189278 6 1 0 -1.137158 2.435865 -0.275624 7 1 0 -0.394868 1.195572 -2.270091 8 1 0 -0.421303 -1.287435 -2.230422 9 6 0 -2.397684 0.798669 0.551747 10 1 0 -2.339834 1.219790 1.560691 11 1 0 -3.350431 1.152939 0.136379 12 6 0 -2.398922 -0.758792 0.590727 13 1 0 -3.360574 -1.130267 0.212629 14 1 0 -2.322629 -1.130025 1.618311 15 6 0 1.501446 1.145481 0.209785 16 6 0 0.375597 0.699144 1.059024 17 6 0 0.384400 -0.697052 1.066372 18 6 0 1.506029 -1.138888 0.209202 19 8 0 2.062447 0.003378 -0.376443 20 1 0 -0.000487 1.343286 1.840955 21 1 0 0.009063 -1.344010 1.847678 22 8 0 1.929190 2.245839 -0.014305 23 8 0 1.930902 -2.239357 -0.020867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241414 0.8514431 0.6487105 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9782603077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010362 -0.000161 -0.003440 Ang= -1.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683349400 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509034 0.000139735 0.000339690 2 6 0.000604213 0.000610456 0.001090480 3 6 -0.000340176 -0.000696691 -0.000452166 4 6 -0.000546523 0.000129760 -0.000034311 5 1 0.000001616 0.000022639 0.000103877 6 1 0.000135636 0.000001460 -0.000219588 7 1 -0.000100189 0.000050025 -0.000013108 8 1 0.000082378 -0.000030512 -0.000035257 9 6 -0.000241603 0.000095307 -0.000389698 10 1 0.000007756 -0.000026654 -0.000206231 11 1 -0.000029792 0.000052857 0.000030695 12 6 -0.000274661 0.000001815 -0.000253073 13 1 0.000030225 0.000036564 0.000028936 14 1 -0.000008216 -0.000074155 -0.000020982 15 6 0.000186457 0.000373812 0.000008473 16 6 0.000927440 0.001885877 0.000073958 17 6 -0.001074243 -0.001780593 0.000733658 18 6 -0.000059122 0.000344812 -0.000044793 19 8 0.000135414 -0.000313239 -0.000011955 20 1 -0.000489027 -0.000681979 -0.000329446 21 1 0.000310207 -0.000183133 -0.000181476 22 8 -0.000014969 -0.000056164 -0.000068848 23 8 0.000248146 0.000098002 -0.000148835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885877 RMS 0.000462131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228778 RMS 0.000174500 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 24 25 28 29 30 31 32 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03005 0.00080 0.00219 0.00662 0.00907 Eigenvalues --- 0.01271 0.01315 0.01573 0.01731 0.02284 Eigenvalues --- 0.02301 0.02570 0.02712 0.02907 0.03396 Eigenvalues --- 0.03558 0.03693 0.03899 0.04036 0.04170 Eigenvalues --- 0.04469 0.04822 0.05215 0.05745 0.06301 Eigenvalues --- 0.06584 0.06787 0.07342 0.08226 0.08770 Eigenvalues --- 0.10060 0.10564 0.11962 0.12377 0.13263 Eigenvalues --- 0.14150 0.16663 0.17534 0.19620 0.21450 Eigenvalues --- 0.21606 0.22656 0.23305 0.26435 0.28020 Eigenvalues --- 0.28808 0.30867 0.31346 0.32152 0.32511 Eigenvalues --- 0.33274 0.33866 0.34099 0.34251 0.34752 Eigenvalues --- 0.34903 0.36308 0.36442 0.39630 0.46098 Eigenvalues --- 0.52699 0.92969 0.944201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D81 R15 1 0.58328 0.52630 0.14438 -0.14247 0.13319 D83 D4 D90 D28 D3 1 -0.13170 -0.12788 -0.12649 0.12583 -0.11661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05487 -0.08388 0.00011 -0.03005 2 R2 0.00248 0.00077 -0.00018 0.00080 3 R3 0.02033 -0.00257 0.00010 0.00219 4 R4 -0.44566 0.58328 0.00010 0.00662 5 R5 0.05637 -0.07344 -0.00050 0.00907 6 R6 0.00250 0.00067 0.00001 0.01271 7 R7 0.02358 -0.03237 0.00002 0.01315 8 R8 -0.47140 0.52630 -0.00011 0.01573 9 R9 -0.04247 0.07371 -0.00004 0.01731 10 R10 -0.00029 0.00061 -0.00005 0.02284 11 R11 -0.00023 0.00007 0.00003 0.02301 12 R12 -0.00238 -0.00085 -0.00004 0.02570 13 R13 -0.00208 0.00074 -0.00003 0.02712 14 R14 0.00651 0.00492 0.00018 0.02907 15 R15 0.06862 0.13319 0.00001 0.03396 16 R16 -0.00180 -0.00052 -0.00009 0.03558 17 R17 0.00041 0.00172 0.00014 0.03693 18 R18 0.01714 -0.01995 -0.00006 0.03899 19 R19 0.00251 0.01059 0.00001 0.04036 20 R20 -0.00182 0.00018 -0.00002 0.04170 21 R21 0.06551 -0.09972 0.00001 0.04469 22 R22 0.01392 -0.01413 -0.00003 0.04822 23 R23 0.01685 -0.01844 -0.00014 0.05215 24 R24 0.00686 -0.00132 0.00028 0.05745 25 R25 0.00326 0.01043 -0.00029 0.06301 26 R26 -0.00193 -0.00091 0.00004 0.06584 27 A1 -0.02470 -0.00042 0.00020 0.06787 28 A2 -0.02079 0.03841 -0.00009 0.07342 29 A3 0.01056 -0.02314 -0.00017 0.08226 30 A4 -0.01489 0.00713 0.00028 0.08770 31 A5 0.05224 -0.01214 0.00007 0.10060 32 A6 0.07964 -0.06992 0.00017 0.10564 33 A7 -0.02354 0.00051 -0.00005 0.11962 34 A8 -0.02676 0.03745 -0.00010 0.12377 35 A9 0.02086 -0.01668 0.00022 0.13263 36 A10 -0.00819 0.01121 0.00047 0.14150 37 A11 0.03977 -0.04061 0.00029 0.16663 38 A12 0.07458 -0.05542 0.00056 0.17534 39 A13 -0.01837 0.02099 0.00065 0.19620 40 A14 0.00811 0.00042 0.00002 0.21450 41 A15 0.02205 -0.02542 0.00029 0.21606 42 A16 -0.01994 0.00225 0.00015 0.22656 43 A17 0.01076 0.00994 -0.00010 0.23305 44 A18 0.02182 -0.01426 0.00075 0.26435 45 A19 0.00074 0.01935 0.00054 0.28020 46 A20 0.00287 -0.02045 0.00031 0.28808 47 A21 -0.01249 0.01244 -0.00011 0.30867 48 A22 0.01007 -0.00269 0.00112 0.31346 49 A23 -0.00624 -0.00243 -0.00053 0.32152 50 A24 0.00707 -0.00838 -0.00050 0.32511 51 A25 -0.06020 0.07566 -0.00010 0.33274 52 A26 -0.02579 0.01080 0.00005 0.33866 53 A27 0.01147 -0.01671 0.00003 0.34099 54 A28 -0.00040 0.00968 -0.00016 0.34251 55 A29 0.00549 -0.01316 0.00002 0.34752 56 A30 0.00741 0.01158 -0.00003 0.34903 57 A31 0.00415 -0.00484 0.00000 0.36308 58 A32 0.00667 -0.01069 0.00009 0.36442 59 A33 -0.00756 0.00277 -0.00031 0.39630 60 A34 0.00093 0.00832 0.00042 0.46098 61 A35 0.04354 -0.07584 -0.00017 0.52699 62 A36 0.01012 -0.02451 -0.00009 0.92969 63 A37 0.09882 -0.02079 0.00018 0.94420 64 A38 -0.00975 0.01065 0.000001000.00000 65 A39 -0.00769 0.03717 0.000001000.00000 66 A40 -0.05810 0.01000 0.000001000.00000 67 A41 0.02085 -0.01784 0.000001000.00000 68 A42 0.03932 -0.10745 0.000001000.00000 69 A43 0.10111 0.00278 0.000001000.00000 70 A44 -0.00898 0.03578 0.000001000.00000 71 A45 -0.06219 0.00138 0.000001000.00000 72 A46 -0.00535 0.01496 0.000001000.00000 73 A47 0.00568 -0.02628 0.000001000.00000 74 A48 -0.00667 0.00917 0.000001000.00000 75 A49 0.00104 0.01762 0.000001000.00000 76 A50 0.01371 -0.00290 0.000001000.00000 77 A51 -0.07648 0.00542 0.000001000.00000 78 D1 -0.03986 -0.00125 0.000001000.00000 79 D2 0.01937 -0.01252 0.000001000.00000 80 D3 0.11596 -0.11661 0.000001000.00000 81 D4 0.17519 -0.12788 0.000001000.00000 82 D5 0.02089 -0.02992 0.000001000.00000 83 D6 0.08011 -0.04119 0.000001000.00000 84 D7 -0.12548 0.09338 0.000001000.00000 85 D8 -0.12651 0.07240 0.000001000.00000 86 D9 -0.11550 0.06240 0.000001000.00000 87 D10 0.02905 -0.01718 0.000001000.00000 88 D11 0.02801 -0.03816 0.000001000.00000 89 D12 0.03902 -0.04816 0.000001000.00000 90 D13 -0.06938 0.03212 0.000001000.00000 91 D14 -0.07042 0.01114 0.000001000.00000 92 D15 -0.05941 0.00114 0.000001000.00000 93 D16 0.00233 -0.00110 0.000001000.00000 94 D17 -0.00831 0.00549 0.000001000.00000 95 D18 -0.02128 -0.00262 0.000001000.00000 96 D19 -0.00659 -0.01102 0.000001000.00000 97 D20 -0.01722 -0.00443 0.000001000.00000 98 D21 -0.03020 -0.01255 0.000001000.00000 99 D22 0.00378 -0.02055 0.000001000.00000 100 D23 -0.00686 -0.01396 0.000001000.00000 101 D24 -0.01983 -0.02207 0.000001000.00000 102 D25 0.03115 -0.01937 0.000001000.00000 103 D26 -0.02415 0.00205 0.000001000.00000 104 D27 -0.11486 0.10441 0.000001000.00000 105 D28 -0.17016 0.12583 0.000001000.00000 106 D29 -0.02137 0.03880 0.000001000.00000 107 D30 -0.07667 0.06023 0.000001000.00000 108 D31 0.07579 -0.09338 0.000001000.00000 109 D32 0.08967 -0.09802 0.000001000.00000 110 D33 0.09285 -0.11453 0.000001000.00000 111 D34 -0.07088 0.02495 0.000001000.00000 112 D35 -0.05701 0.02031 0.000001000.00000 113 D36 -0.05383 0.00380 0.000001000.00000 114 D37 0.01238 -0.04851 0.000001000.00000 115 D38 0.02625 -0.05315 0.000001000.00000 116 D39 0.02943 -0.06966 0.000001000.00000 117 D40 -0.00496 -0.03452 0.000001000.00000 118 D41 -0.01372 -0.01070 0.000001000.00000 119 D42 0.00580 -0.00647 0.000001000.00000 120 D43 0.00290 -0.01913 0.000001000.00000 121 D44 -0.00586 0.00469 0.000001000.00000 122 D45 0.01366 0.00892 0.000001000.00000 123 D46 -0.01166 -0.01170 0.000001000.00000 124 D47 -0.02042 0.01213 0.000001000.00000 125 D48 -0.00090 0.01636 0.000001000.00000 126 D49 0.01092 0.01104 0.000001000.00000 127 D50 -0.04654 0.01872 0.000001000.00000 128 D51 0.06403 -0.00651 0.000001000.00000 129 D52 0.00656 0.00117 0.000001000.00000 130 D53 0.06138 -0.04553 0.000001000.00000 131 D54 0.05212 -0.02950 0.000001000.00000 132 D55 0.04099 -0.01658 0.000001000.00000 133 D56 0.02128 0.01292 0.000001000.00000 134 D57 0.01950 0.03596 0.000001000.00000 135 D58 0.00679 0.04311 0.000001000.00000 136 D59 0.03469 -0.02032 0.000001000.00000 137 D60 0.03290 0.00273 0.000001000.00000 138 D61 0.02020 0.00987 0.000001000.00000 139 D62 0.02174 -0.01053 0.000001000.00000 140 D63 0.01996 0.01252 0.000001000.00000 141 D64 0.00725 0.01966 0.000001000.00000 142 D65 0.05648 -0.02920 0.000001000.00000 143 D66 -0.05365 0.03829 0.000001000.00000 144 D67 -0.02848 -0.01456 0.000001000.00000 145 D68 -0.19345 0.10091 0.000001000.00000 146 D69 -0.04869 0.08176 0.000001000.00000 147 D70 -0.02352 0.02891 0.000001000.00000 148 D71 -0.18849 0.14438 0.000001000.00000 149 D72 0.03978 0.03422 0.000001000.00000 150 D73 0.03543 -0.00441 0.000001000.00000 151 D74 0.00531 0.01439 0.000001000.00000 152 D75 0.05417 -0.09900 0.000001000.00000 153 D76 -0.11778 0.02487 0.000001000.00000 154 D77 -0.04368 0.10500 0.000001000.00000 155 D78 0.00517 -0.00840 0.000001000.00000 156 D79 -0.16677 0.11548 0.000001000.00000 157 D80 0.11700 -0.02908 0.000001000.00000 158 D81 0.16586 -0.14247 0.000001000.00000 159 D82 -0.00609 -0.01860 0.000001000.00000 160 D83 0.10372 -0.13170 0.000001000.00000 161 D84 -0.07801 0.00978 0.000001000.00000 162 D85 0.05547 -0.02275 0.000001000.00000 163 D86 0.05103 -0.06871 0.000001000.00000 164 D87 0.02005 0.02871 0.000001000.00000 165 D88 0.01561 -0.01725 0.000001000.00000 166 D89 0.19622 -0.08053 0.000001000.00000 167 D90 0.19177 -0.12649 0.000001000.00000 168 D91 -0.03686 -0.04059 0.000001000.00000 169 D92 -0.03297 0.00036 0.000001000.00000 RFO step: Lambda0=3.683703465D-07 Lambda=-9.56215708D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02282704 RMS(Int)= 0.00030285 Iteration 2 RMS(Cart)= 0.00037022 RMS(Int)= 0.00009865 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62994 -0.00017 0.00000 -0.00175 -0.00169 2.62825 R2 2.05507 0.00001 0.00000 0.00000 0.00000 2.05507 R3 2.86169 0.00025 0.00000 0.00326 0.00328 2.86497 R4 4.28548 0.00019 0.00000 0.01031 0.01031 4.29579 R5 2.63173 -0.00068 0.00000 -0.00223 -0.00221 2.62953 R6 2.05501 0.00001 0.00000 0.00024 0.00024 2.05525 R7 2.86041 0.00049 0.00000 0.00459 0.00449 2.86490 R8 4.28519 0.00020 0.00000 -0.02668 -0.02683 4.25836 R9 2.65021 0.00014 0.00000 -0.00068 -0.00060 2.64962 R10 2.05364 -0.00007 0.00000 -0.00022 -0.00022 2.05342 R11 2.05339 -0.00001 0.00000 0.00004 0.00004 2.05343 R12 2.06893 0.00015 0.00000 0.00088 0.00091 2.06985 R13 2.07506 0.00002 0.00000 -0.00019 -0.00019 2.07486 R14 2.94410 -0.00021 0.00000 0.00013 0.00013 2.94422 R15 4.45845 -0.00011 0.00000 -0.01114 -0.01101 4.44744 R16 2.07503 0.00000 0.00000 -0.00007 -0.00007 2.07495 R17 2.06971 -0.00001 0.00000 -0.00030 -0.00030 2.06941 R18 2.79524 0.00006 0.00000 0.00226 0.00227 2.79750 R19 2.64749 -0.00030 0.00000 -0.00289 -0.00287 2.64463 R20 2.27079 0.00002 0.00000 -0.00005 -0.00005 2.27075 R21 2.63852 -0.00123 0.00000 -0.00714 -0.00723 2.63129 R22 2.04211 0.00077 0.00000 0.00408 0.00410 2.04621 R23 2.79527 0.00026 0.00000 -0.00088 -0.00090 2.79437 R24 2.04394 -0.00003 0.00000 -0.00018 -0.00018 2.04376 R25 2.64383 0.00003 0.00000 0.00343 0.00343 2.64726 R26 2.27120 0.00014 0.00000 -0.00016 -0.00016 2.27104 A1 2.07631 0.00005 0.00000 0.00319 0.00319 2.07949 A2 2.09021 0.00001 0.00000 -0.00286 -0.00285 2.08736 A3 1.72236 0.00008 0.00000 0.00487 0.00485 1.72721 A4 2.03418 -0.00009 0.00000 -0.00007 -0.00005 2.03414 A5 1.72011 0.00010 0.00000 0.00212 0.00222 1.72233 A6 1.64963 -0.00011 0.00000 -0.00793 -0.00809 1.64154 A7 2.07443 0.00002 0.00000 -0.00055 -0.00055 2.07388 A8 2.08607 0.00007 0.00000 0.00100 0.00102 2.08710 A9 1.72614 0.00019 0.00000 0.00324 0.00331 1.72946 A10 2.03711 -0.00011 0.00000 -0.00342 -0.00344 2.03367 A11 1.72576 -0.00006 0.00000 -0.00116 -0.00107 1.72469 A12 1.64735 -0.00007 0.00000 0.00471 0.00446 1.65180 A13 2.06856 0.00003 0.00000 0.00088 0.00080 2.06936 A14 2.09558 0.00002 0.00000 -0.00081 -0.00077 2.09481 A15 2.09107 -0.00006 0.00000 -0.00090 -0.00087 2.09020 A16 2.06787 -0.00008 0.00000 -0.00091 -0.00096 2.06691 A17 2.09580 0.00006 0.00000 0.00168 0.00170 2.09750 A18 2.09173 -0.00001 0.00000 0.00008 0.00009 2.09182 A19 1.92884 0.00008 0.00000 0.00416 0.00405 1.93289 A20 1.86794 0.00003 0.00000 -0.00144 -0.00142 1.86652 A21 1.96766 -0.00012 0.00000 -0.00131 -0.00133 1.96633 A22 1.84455 -0.00006 0.00000 -0.00117 -0.00109 1.84346 A23 1.94068 0.00003 0.00000 -0.00094 -0.00093 1.93976 A24 1.90848 0.00004 0.00000 0.00063 0.00067 1.90915 A25 1.75381 0.00005 0.00000 0.00181 0.00136 1.75518 A26 1.96946 -0.00006 0.00000 -0.00066 -0.00083 1.96863 A27 1.86804 -0.00004 0.00000 0.00002 0.00010 1.86815 A28 1.92797 0.00008 0.00000 -0.00025 -0.00023 1.92774 A29 1.90739 0.00010 0.00000 -0.00019 -0.00013 1.90727 A30 1.94149 -0.00009 0.00000 -0.00056 -0.00053 1.94096 A31 1.84357 0.00000 0.00000 0.00185 0.00182 1.84539 A32 1.87447 0.00018 0.00000 -0.00082 -0.00084 1.87363 A33 2.28407 -0.00018 0.00000 -0.00167 -0.00166 2.28241 A34 2.12459 0.00001 0.00000 0.00249 0.00251 2.12710 A35 1.69480 0.00013 0.00000 0.01230 0.01247 1.70727 A36 1.87528 -0.00003 0.00000 -0.00322 -0.00347 1.87181 A37 1.58069 -0.00010 0.00000 -0.01157 -0.01162 1.56907 A38 1.87545 0.00006 0.00000 0.00142 0.00139 1.87684 A39 2.09492 -0.00010 0.00000 0.00264 0.00272 2.09765 A40 2.20737 0.00004 0.00000 -0.00166 -0.00169 2.20568 A41 1.86356 0.00021 0.00000 0.00618 0.00581 1.86938 A42 1.70874 0.00012 0.00000 -0.01404 -0.01383 1.69491 A43 1.56033 -0.00004 0.00000 0.00796 0.00807 1.56840 A44 1.87593 0.00010 0.00000 0.00080 0.00082 1.87675 A45 2.21397 -0.00006 0.00000 -0.00131 -0.00131 2.21266 A46 2.09794 -0.00018 0.00000 -0.00048 -0.00047 2.09746 A47 1.87577 -0.00003 0.00000 -0.00140 -0.00146 1.87431 A48 2.28166 0.00003 0.00000 0.00170 0.00173 2.28339 A49 2.12569 0.00000 0.00000 -0.00026 -0.00023 2.12545 A50 1.90834 -0.00031 0.00000 -0.00096 -0.00096 1.90738 A51 1.80074 0.00004 0.00000 -0.00713 -0.00767 1.79307 D1 -2.96731 0.00006 0.00000 0.00395 0.00398 -2.96333 D2 -0.07713 -0.00008 0.00000 0.00772 0.00771 -0.06942 D3 0.61378 0.00016 0.00000 0.00328 0.00325 0.61703 D4 -2.77922 0.00001 0.00000 0.00705 0.00698 -2.77224 D5 -1.13708 0.00025 0.00000 0.01042 0.01059 -1.12650 D6 1.75310 0.00010 0.00000 0.01419 0.01432 1.76742 D7 -0.56878 -0.00012 0.00000 -0.02131 -0.02131 -0.59009 D8 1.53006 -0.00005 0.00000 -0.02193 -0.02190 1.50816 D9 -2.75433 -0.00002 0.00000 -0.01986 -0.01980 -2.77413 D10 3.00203 -0.00006 0.00000 -0.02278 -0.02284 2.97919 D11 -1.18231 0.00001 0.00000 -0.02341 -0.02343 -1.20574 D12 0.81648 0.00004 0.00000 -0.02134 -0.02133 0.79515 D13 1.22345 -0.00009 0.00000 -0.02099 -0.02109 1.20237 D14 -2.96089 -0.00002 0.00000 -0.02162 -0.02167 -2.98256 D15 -0.96210 0.00000 0.00000 -0.01955 -0.01958 -0.98168 D16 1.00617 -0.00014 0.00000 -0.03743 -0.03751 0.96866 D17 -0.93143 -0.00035 0.00000 -0.03465 -0.03468 -0.96611 D18 -3.03330 -0.00017 0.00000 -0.03443 -0.03444 -3.06774 D19 3.12189 -0.00003 0.00000 -0.03221 -0.03224 3.08965 D20 1.18430 -0.00024 0.00000 -0.02943 -0.02942 1.15488 D21 -0.91757 -0.00007 0.00000 -0.02921 -0.02917 -0.94675 D22 -1.10652 -0.00013 0.00000 -0.03360 -0.03363 -1.14015 D23 -3.04411 -0.00035 0.00000 -0.03082 -0.03080 -3.07492 D24 1.13720 -0.00017 0.00000 -0.03060 -0.03056 1.10664 D25 2.96986 -0.00007 0.00000 0.00314 0.00310 2.97296 D26 0.08059 0.00001 0.00000 0.00692 0.00693 0.08752 D27 -0.61819 -0.00017 0.00000 -0.00507 -0.00503 -0.62322 D28 2.77572 -0.00009 0.00000 -0.00129 -0.00120 2.77452 D29 1.13120 -0.00012 0.00000 0.00270 0.00251 1.13371 D30 -1.75807 -0.00004 0.00000 0.00648 0.00634 -1.75173 D31 2.78156 0.00018 0.00000 -0.01314 -0.01325 2.76831 D32 -1.50128 0.00017 0.00000 -0.01320 -0.01327 -1.51455 D33 0.59776 0.00016 0.00000 -0.01415 -0.01417 0.58359 D34 -0.79718 0.00011 0.00000 -0.02049 -0.02051 -0.81769 D35 1.20316 0.00010 0.00000 -0.02054 -0.02052 1.18263 D36 -2.98098 0.00010 0.00000 -0.02150 -0.02143 -3.00242 D37 0.98714 -0.00001 0.00000 -0.01995 -0.02001 0.96712 D38 2.98748 -0.00002 0.00000 -0.02000 -0.02003 2.96745 D39 -1.19667 -0.00003 0.00000 -0.02095 -0.02093 -1.21760 D40 0.97108 0.00010 0.00000 -0.02777 -0.02773 0.94335 D41 -0.96373 0.00000 0.00000 -0.03320 -0.03314 -0.99686 D42 3.07194 0.00000 0.00000 -0.02580 -0.02575 3.04619 D43 -1.14526 0.00005 0.00000 -0.02776 -0.02777 -1.17303 D44 -3.08007 -0.00006 0.00000 -0.03320 -0.03318 -3.11324 D45 0.95560 -0.00005 0.00000 -0.02580 -0.02579 0.92981 D46 3.07969 0.00019 0.00000 -0.02508 -0.02503 3.05466 D47 1.14488 0.00008 0.00000 -0.03051 -0.03043 1.11445 D48 -1.10264 0.00009 0.00000 -0.02311 -0.02305 -1.12568 D49 -0.00414 0.00000 0.00000 0.00993 0.00993 0.00579 D50 -2.89493 0.00014 0.00000 0.00592 0.00597 -2.88896 D51 2.88580 -0.00006 0.00000 0.00617 0.00612 2.89193 D52 -0.00498 0.00007 0.00000 0.00216 0.00216 -0.00282 D53 -0.64530 0.00009 0.00000 0.03619 0.03613 -0.60917 D54 -2.66034 0.00004 0.00000 0.03648 0.03642 -2.62392 D55 1.55372 0.00001 0.00000 0.03691 0.03675 1.59048 D56 -0.01957 0.00001 0.00000 0.02478 0.02478 0.00521 D57 -2.09570 0.00003 0.00000 0.02531 0.02526 -2.07043 D58 2.15863 0.00001 0.00000 0.02349 0.02342 2.18205 D59 -2.19692 -0.00003 0.00000 0.02099 0.02115 -2.17577 D60 2.01014 -0.00001 0.00000 0.02152 0.02163 2.03177 D61 -0.01872 -0.00003 0.00000 0.01970 0.01979 0.00107 D62 2.05602 0.00000 0.00000 0.02258 0.02261 2.07863 D63 -0.02011 0.00002 0.00000 0.02310 0.02309 0.00299 D64 -2.04897 0.00000 0.00000 0.02129 0.02125 -2.02771 D65 -0.28354 -0.00008 0.00000 -0.05356 -0.05348 -0.33703 D66 -1.82875 -0.00010 0.00000 -0.00799 -0.00785 -1.83660 D67 0.10591 -0.00007 0.00000 -0.00638 -0.00640 0.09951 D68 2.79998 -0.00004 0.00000 -0.00220 -0.00213 2.79784 D69 1.30201 -0.00001 0.00000 -0.00751 -0.00740 1.29461 D70 -3.04651 0.00001 0.00000 -0.00590 -0.00596 -3.05247 D71 -0.35244 0.00004 0.00000 -0.00172 -0.00169 -0.35413 D72 -0.16319 0.00004 0.00000 -0.00216 -0.00211 -0.16529 D73 2.98803 -0.00004 0.00000 -0.00256 -0.00247 2.98556 D74 -0.02245 0.00001 0.00000 0.03823 0.03822 0.01577 D75 1.79640 0.00028 0.00000 0.02532 0.02539 1.82179 D76 -1.80713 -0.00007 0.00000 0.02307 0.02320 -1.78393 D77 -1.83017 -0.00014 0.00000 0.02515 0.02506 -1.80511 D78 -0.01132 0.00012 0.00000 0.01224 0.01223 0.00090 D79 2.66833 -0.00023 0.00000 0.00999 0.01004 2.67837 D80 1.79607 -0.00013 0.00000 0.01912 0.01891 1.81498 D81 -2.66826 0.00014 0.00000 0.00620 0.00608 -2.66219 D82 0.01139 -0.00021 0.00000 0.00395 0.00389 0.01528 D83 2.34311 0.00018 0.00000 0.03639 0.03637 2.37948 D84 -1.33758 0.00021 0.00000 0.04259 0.04269 -1.29489 D85 1.84026 0.00019 0.00000 -0.01227 -0.01252 1.82774 D86 -1.28832 0.00000 0.00000 -0.01621 -0.01643 -1.30474 D87 -0.08726 -0.00011 0.00000 -0.01373 -0.01367 -0.10093 D88 3.06735 -0.00030 0.00000 -0.01766 -0.01758 3.04977 D89 -2.80349 0.00018 0.00000 -0.01136 -0.01136 -2.81485 D90 0.35112 -0.00001 0.00000 -0.01530 -0.01527 0.33585 D91 0.15632 0.00002 0.00000 0.00972 0.00964 0.16596 D92 -2.99688 0.00019 0.00000 0.01325 0.01313 -2.98374 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.119448 0.001800 NO RMS Displacement 0.022825 0.001200 NO Predicted change in Energy=-4.954341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386531 1.376468 0.126130 2 6 0 -1.345238 -1.344425 0.338988 3 6 0 -1.115124 -0.584528 1.481719 4 6 0 -1.132669 0.813194 1.372173 5 1 0 -1.239188 2.445044 -0.012026 6 1 0 -1.177165 -2.418145 0.380648 7 1 0 -0.696538 -1.050745 2.369514 8 1 0 -0.730374 1.423829 2.175944 9 6 0 -2.335298 -0.853992 -0.699105 10 1 0 -2.141756 -1.320821 -1.670871 11 1 0 -3.326177 -1.212707 -0.390854 12 6 0 -2.361301 0.699327 -0.817157 13 1 0 -3.364174 1.065636 -0.560822 14 1 0 -2.182166 1.021316 -1.848393 15 6 0 1.497866 -1.093712 0.162749 16 6 0 0.474699 -0.755890 -0.852394 17 6 0 0.453236 0.630391 -0.981213 18 6 0 1.462439 1.179869 -0.050518 19 8 0 1.963037 0.110447 0.703257 20 1 0 0.205945 -1.475961 -1.615110 21 1 0 0.153869 1.195037 -1.853691 22 8 0 1.913145 -2.158338 0.534267 23 8 0 1.846634 2.306313 0.116209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729519 0.000000 3 C 2.399330 1.391485 0.000000 4 C 1.390808 2.401661 1.402118 0.000000 5 H 1.087498 3.807168 3.380084 2.142495 0.000000 6 H 3.808898 1.087594 2.139710 3.380334 4.879410 7 H 3.376422 2.151766 1.086625 2.158511 4.264591 8 H 2.152794 3.378712 2.159509 1.086630 2.467587 9 C 2.560493 1.516040 2.513449 2.918222 3.543610 10 H 3.327904 2.162066 3.396310 3.851284 4.212853 11 H 3.276176 2.115216 2.964775 3.467566 4.228259 12 C 1.516076 2.558511 2.913086 2.513099 2.225960 13 H 2.116504 3.270191 3.457346 2.963075 2.592201 14 H 2.158219 3.328935 3.847981 3.393641 2.507679 15 C 3.797746 2.859573 2.970970 3.466801 4.477142 16 C 2.994769 2.253427 2.829308 3.161385 3.726876 17 C 2.273232 2.979486 3.162564 2.843754 2.663942 18 C 2.861204 3.795632 3.479178 2.982128 2.983444 19 O 3.627050 3.632359 3.250241 3.244179 4.026936 20 H 3.701926 2.498393 3.482847 3.994493 4.475776 21 H 2.515043 3.674783 3.987750 3.493878 2.625805 22 O 4.852761 3.364171 3.541886 4.336942 5.605957 23 O 3.364233 4.854437 4.358163 3.561333 3.091599 6 7 8 9 10 6 H 0.000000 7 H 2.460971 0.000000 8 H 4.264209 2.482363 0.000000 9 C 2.225694 3.484346 4.003768 0.000000 10 H 2.518588 4.299571 4.931844 1.095315 0.000000 11 H 2.581966 3.815870 4.503107 1.097970 1.747280 12 C 3.543381 3.998632 3.484750 1.558016 2.204093 13 H 4.219728 4.492462 3.815114 2.182357 2.902014 14 H 4.220017 4.928617 4.297093 2.204788 2.349202 15 C 2.992890 3.112405 3.918675 3.936166 4.081738 16 C 2.648044 3.440847 3.920995 2.815884 2.799087 17 C 3.715703 3.921170 3.463830 3.171577 3.319162 18 C 4.483204 3.936163 3.134498 4.356611 4.676453 19 O 4.044592 3.346359 3.338898 4.623034 4.953215 20 H 2.604564 4.107617 4.863904 2.771971 2.353482 21 H 4.451854 4.858209 4.131851 3.424550 3.410698 22 O 3.105014 3.377179 4.745020 4.612134 4.691086 23 O 5.615495 4.776499 3.415004 5.304792 5.679525 11 12 13 14 15 11 H 0.000000 12 C 2.183712 0.000000 13 H 2.284990 1.098018 0.000000 14 H 2.902420 1.095086 1.748412 0.000000 15 C 4.857162 4.366735 5.368963 4.696879 0.000000 16 C 3.855952 3.187757 4.259098 3.348045 1.480375 17 C 4.246116 2.820157 3.865072 2.801815 2.317851 18 C 5.363869 3.929331 4.854859 4.067019 2.283837 19 O 5.560900 4.621508 5.557828 4.952101 1.399476 20 H 3.747532 3.458231 4.507437 3.463220 2.230685 21 H 4.477482 2.765178 3.750317 2.342492 3.333276 22 O 5.403754 5.316341 6.280391 5.706035 1.201628 23 O 6.276829 4.600031 5.399089 4.662843 3.418183 16 17 18 19 20 16 C 0.000000 17 C 1.392419 0.000000 18 C 2.316419 1.478719 0.000000 19 O 2.320720 2.321052 1.400870 0.000000 20 H 1.082805 2.213526 3.328688 3.313441 0.000000 21 H 2.216223 1.081510 2.228008 3.314726 2.682138 22 O 2.441068 3.493568 3.418879 2.275617 2.828425 23 O 3.492489 2.440206 1.201782 2.275961 4.471568 21 22 23 21 H 0.000000 22 O 4.476887 0.000000 23 O 2.825047 4.484674 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 -1.304493 -1.361746 -0.316446 2 6 0 -1.302182 1.367536 -0.280596 3 6 0 -0.923429 0.717634 -1.451238 4 6 0 -0.920997 -0.684368 -1.469025 5 1 0 -1.149317 -2.436491 -0.257322 6 1 0 -1.155470 2.442653 -0.206720 7 1 0 -0.415662 1.267905 -2.238721 8 1 0 -0.414068 -1.214249 -2.270906 9 6 0 -2.394279 0.772209 0.586174 10 1 0 -2.325694 1.151216 1.611535 11 1 0 -3.350799 1.144798 0.196577 12 6 0 -2.397609 -0.785615 0.561994 13 1 0 -3.355170 -1.139862 0.157978 14 1 0 -2.331852 -1.197685 1.574460 15 6 0 1.506350 1.138097 0.205883 16 6 0 0.380485 0.696400 1.059606 17 6 0 0.376524 -0.696011 1.061438 18 6 0 1.499397 -1.145724 0.210835 19 8 0 2.059002 -0.005929 -0.380898 20 1 0 0.008372 1.340689 1.846302 21 1 0 -0.008792 -1.341384 1.839055 22 8 0 1.937006 2.237287 -0.018227 23 8 0 1.926474 -2.247365 -0.008873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242529 0.8519702 0.6493175 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1919746292 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.14D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006690 -0.000196 0.000177 Ang= -0.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683364354 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427552 -0.000232445 -0.001078392 2 6 -0.000420223 -0.000575357 -0.000759739 3 6 0.000015208 -0.000086009 0.000756419 4 6 -0.000391866 0.000263000 0.000186678 5 1 0.000009814 -0.000005937 0.000224132 6 1 0.000166248 0.000039713 -0.000116859 7 1 -0.000082960 -0.000028182 0.000065570 8 1 0.000166873 -0.000032773 -0.000064860 9 6 0.000084349 0.000125964 0.000299253 10 1 0.000332963 -0.000135460 0.000236292 11 1 -0.000048372 0.000165228 0.000021195 12 6 0.000125808 0.000186029 0.000183483 13 1 0.000026317 0.000131112 0.000003364 14 1 -0.000109036 -0.000036392 -0.000004271 15 6 0.000092923 0.000209542 -0.000397045 16 6 -0.000841720 -0.002149772 -0.000592092 17 6 0.000176184 0.001938305 0.000626824 18 6 0.000015863 0.000278303 -0.000242040 19 8 0.000344279 -0.000143167 -0.000091214 20 1 0.000423448 0.000200764 0.000664363 21 1 0.000276982 -0.000026771 -0.000108466 22 8 0.000006543 0.000013802 0.000072938 23 8 0.000057927 -0.000099494 0.000114466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149772 RMS 0.000466884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565849 RMS 0.000196678 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 25 26 28 29 31 32 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02948 0.00054 0.00169 0.00601 0.00916 Eigenvalues --- 0.01304 0.01358 0.01591 0.01737 0.02293 Eigenvalues --- 0.02319 0.02551 0.02707 0.02998 0.03396 Eigenvalues --- 0.03560 0.03698 0.03903 0.04038 0.04203 Eigenvalues --- 0.04472 0.04823 0.05258 0.05754 0.06348 Eigenvalues --- 0.06586 0.06791 0.07345 0.08225 0.08775 Eigenvalues --- 0.10068 0.10554 0.11961 0.12369 0.13360 Eigenvalues --- 0.14175 0.16650 0.17532 0.19651 0.21446 Eigenvalues --- 0.21643 0.22662 0.23320 0.26438 0.28075 Eigenvalues --- 0.28813 0.30868 0.31370 0.32167 0.32509 Eigenvalues --- 0.33274 0.33867 0.34099 0.34252 0.34750 Eigenvalues --- 0.34902 0.36308 0.36442 0.39603 0.45934 Eigenvalues --- 0.52735 0.92969 0.944171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D71 D83 D81 1 0.57754 0.53363 0.14038 -0.13956 -0.13954 D28 D4 R15 D90 D33 1 0.13092 -0.13046 0.12989 -0.12183 -0.11481 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05609 -0.08336 -0.00026 -0.02948 2 R2 0.00250 0.00078 0.00001 0.00054 3 R3 0.01832 -0.00250 0.00002 0.00169 4 R4 -0.44988 0.57754 -0.00013 0.00601 5 R5 0.05677 -0.07296 0.00007 0.00916 6 R6 0.00246 0.00054 0.00004 0.01304 7 R7 0.02342 -0.03289 0.00024 0.01358 8 R8 -0.46633 0.53363 0.00004 0.01591 9 R9 -0.04249 0.07446 0.00006 0.01737 10 R10 -0.00024 0.00061 -0.00002 0.02293 11 R11 -0.00024 0.00010 -0.00013 0.02319 12 R12 -0.00320 -0.00080 -0.00006 0.02551 13 R13 -0.00204 0.00083 0.00004 0.02707 14 R14 0.00631 0.00519 -0.00032 0.02998 15 R15 0.07175 0.12989 -0.00009 0.03396 16 R16 -0.00180 -0.00044 0.00010 0.03560 17 R17 0.00049 0.00171 -0.00024 0.03698 18 R18 0.01683 -0.02028 0.00006 0.03903 19 R19 0.00335 0.01065 0.00009 0.04038 20 R20 -0.00182 0.00020 0.00041 0.04203 21 R21 0.06746 -0.09744 -0.00007 0.04472 22 R22 0.01396 -0.01461 0.00005 0.04823 23 R23 0.01698 -0.01610 0.00030 0.05258 24 R24 0.00695 -0.00123 -0.00013 0.05754 25 R25 0.00243 0.00878 0.00025 0.06348 26 R26 -0.00190 -0.00122 0.00000 0.06586 27 A1 -0.02604 -0.00252 0.00017 0.06791 28 A2 -0.02063 0.03862 -0.00011 0.07345 29 A3 0.01037 -0.02408 0.00013 0.08225 30 A4 -0.01402 0.00793 -0.00010 0.08775 31 A5 0.05216 -0.01377 0.00005 0.10068 32 A6 0.08110 -0.06485 -0.00003 0.10554 33 A7 -0.02342 0.00171 0.00033 0.11961 34 A8 -0.02777 0.03830 0.00000 0.12369 35 A9 0.02027 -0.01787 -0.00080 0.13360 36 A10 -0.00796 0.01239 -0.00045 0.14175 37 A11 0.04013 -0.04151 -0.00048 0.16650 38 A12 0.07415 -0.05893 0.00039 0.17532 39 A13 -0.01929 0.02054 -0.00026 0.19651 40 A14 0.00868 0.00053 -0.00035 0.21446 41 A15 0.02282 -0.02538 -0.00050 0.21643 42 A16 -0.01948 0.00270 0.00042 0.22662 43 A17 0.01022 0.00966 0.00028 0.23320 44 A18 0.02163 -0.01556 -0.00042 0.26438 45 A19 -0.00048 0.01559 -0.00048 0.28075 46 A20 0.00302 -0.01912 0.00010 0.28813 47 A21 -0.01116 0.01244 0.00032 0.30868 48 A22 0.01088 -0.00213 -0.00092 0.31370 49 A23 -0.00691 -0.00002 0.00016 0.32167 50 A24 0.00672 -0.00896 0.00052 0.32509 51 A25 -0.06052 0.08047 0.00012 0.33274 52 A26 -0.02696 0.01102 0.00002 0.33867 53 A27 0.01183 -0.01814 -0.00002 0.34099 54 A28 0.00006 0.01118 0.00014 0.34252 55 A29 0.00590 -0.01231 0.00014 0.34750 56 A30 0.00791 0.01099 -0.00011 0.34902 57 A31 0.00357 -0.00545 0.00008 0.36308 58 A32 0.00716 -0.00910 -0.00014 0.36442 59 A33 -0.00733 0.00228 -0.00032 0.39603 60 A34 0.00022 0.00719 0.00115 0.45934 61 A35 0.04200 -0.08001 0.00071 0.52735 62 A36 0.01058 -0.02299 0.00008 0.92969 63 A37 0.10086 -0.01483 0.00013 0.94417 64 A38 -0.01072 0.00943 0.000001000.00000 65 A39 -0.00892 0.03362 0.000001000.00000 66 A40 -0.05589 0.01202 0.000001000.00000 67 A41 0.01999 -0.02048 0.000001000.00000 68 A42 0.04169 -0.10253 0.000001000.00000 69 A43 0.10069 0.00004 0.000001000.00000 70 A44 -0.00854 0.03560 0.000001000.00000 71 A45 -0.06345 0.00187 0.000001000.00000 72 A46 -0.00509 0.01550 0.000001000.00000 73 A47 0.00589 -0.02568 0.000001000.00000 74 A48 -0.00703 0.00864 0.000001000.00000 75 A49 0.00116 0.01737 0.000001000.00000 76 A50 0.01410 -0.00277 0.000001000.00000 77 A51 -0.07298 0.00197 0.000001000.00000 78 D1 -0.04102 -0.00071 0.000001000.00000 79 D2 0.01778 -0.01738 0.000001000.00000 80 D3 0.11567 -0.11380 0.000001000.00000 81 D4 0.17447 -0.13046 0.000001000.00000 82 D5 0.01915 -0.03281 0.000001000.00000 83 D6 0.07795 -0.04947 0.000001000.00000 84 D7 -0.12087 0.09404 0.000001000.00000 85 D8 -0.12185 0.07332 0.000001000.00000 86 D9 -0.11108 0.06257 0.000001000.00000 87 D10 0.03477 -0.01336 0.000001000.00000 88 D11 0.03378 -0.03408 0.000001000.00000 89 D12 0.04455 -0.04483 0.000001000.00000 90 D13 -0.06439 0.03488 0.000001000.00000 91 D14 -0.06537 0.01416 0.000001000.00000 92 D15 -0.05461 0.00341 0.000001000.00000 93 D16 0.01122 0.00742 0.000001000.00000 94 D17 -0.00032 0.01289 0.000001000.00000 95 D18 -0.01254 0.00445 0.000001000.00000 96 D19 0.00129 -0.00570 0.000001000.00000 97 D20 -0.01025 -0.00023 0.000001000.00000 98 D21 -0.02247 -0.00867 0.000001000.00000 99 D22 0.01227 -0.01337 0.000001000.00000 100 D23 0.00073 -0.00790 0.000001000.00000 101 D24 -0.01149 -0.01634 0.000001000.00000 102 D25 0.03062 -0.02133 0.000001000.00000 103 D26 -0.02590 0.00116 0.000001000.00000 104 D27 -0.11437 0.10842 0.000001000.00000 105 D28 -0.17088 0.13092 0.000001000.00000 106 D29 -0.02196 0.03829 0.000001000.00000 107 D30 -0.07848 0.06079 0.000001000.00000 108 D31 0.07875 -0.09328 0.000001000.00000 109 D32 0.09307 -0.09851 0.000001000.00000 110 D33 0.09672 -0.11481 0.000001000.00000 111 D34 -0.06676 0.03065 0.000001000.00000 112 D35 -0.05244 0.02542 0.000001000.00000 113 D36 -0.04878 0.00912 0.000001000.00000 114 D37 0.01640 -0.04518 0.000001000.00000 115 D38 0.03071 -0.05041 0.000001000.00000 116 D39 0.03437 -0.06670 0.000001000.00000 117 D40 0.00206 -0.03075 0.000001000.00000 118 D41 -0.00540 -0.00390 0.000001000.00000 119 D42 0.01231 -0.00537 0.000001000.00000 120 D43 0.00972 -0.01588 0.000001000.00000 121 D44 0.00226 0.01097 0.000001000.00000 122 D45 0.01997 0.00950 0.000001000.00000 123 D46 -0.00524 -0.00855 0.000001000.00000 124 D47 -0.01270 0.01830 0.000001000.00000 125 D48 0.00501 0.01683 0.000001000.00000 126 D49 0.00890 0.00630 0.000001000.00000 127 D50 -0.04806 0.01924 0.000001000.00000 128 D51 0.06315 -0.01226 0.000001000.00000 129 D52 0.00619 0.00068 0.000001000.00000 130 D53 0.05245 -0.05296 0.000001000.00000 131 D54 0.04312 -0.03693 0.000001000.00000 132 D55 0.03230 -0.02495 0.000001000.00000 133 D56 0.01517 0.01163 0.000001000.00000 134 D57 0.01338 0.03573 0.000001000.00000 135 D58 0.00084 0.04344 0.000001000.00000 136 D59 0.02973 -0.01853 0.000001000.00000 137 D60 0.02793 0.00557 0.000001000.00000 138 D61 0.01539 0.01329 0.000001000.00000 139 D62 0.01642 -0.01050 0.000001000.00000 140 D63 0.01463 0.01360 0.000001000.00000 141 D64 0.00209 0.02132 0.000001000.00000 142 D65 0.07209 -0.02022 0.000001000.00000 143 D66 -0.05237 0.03988 0.000001000.00000 144 D67 -0.02737 -0.01376 0.000001000.00000 145 D68 -0.19383 0.09863 0.000001000.00000 146 D69 -0.04747 0.08163 0.000001000.00000 147 D70 -0.02247 0.02800 0.000001000.00000 148 D71 -0.18893 0.14038 0.000001000.00000 149 D72 0.04065 0.03590 0.000001000.00000 150 D73 0.03634 -0.00131 0.000001000.00000 151 D74 -0.00175 0.00242 0.000001000.00000 152 D75 0.04954 -0.10658 0.000001000.00000 153 D76 -0.12247 0.01863 0.000001000.00000 154 D77 -0.04890 0.09780 0.000001000.00000 155 D78 0.00240 -0.01120 0.000001000.00000 156 D79 -0.16962 0.11401 0.000001000.00000 157 D80 0.11430 -0.03054 0.000001000.00000 158 D81 0.16560 -0.13954 0.000001000.00000 159 D82 -0.00642 -0.01433 0.000001000.00000 160 D83 0.09663 -0.13956 0.000001000.00000 161 D84 -0.08783 -0.00345 0.000001000.00000 162 D85 0.05878 -0.01967 0.000001000.00000 163 D86 0.05526 -0.06378 0.000001000.00000 164 D87 0.02337 0.03283 0.000001000.00000 165 D88 0.01984 -0.01129 0.000001000.00000 166 D89 0.20026 -0.07771 0.000001000.00000 167 D90 0.19674 -0.12183 0.000001000.00000 168 D91 -0.03935 -0.04458 0.000001000.00000 169 D92 -0.03627 -0.00534 0.000001000.00000 RFO step: Lambda0=2.365667456D-06 Lambda=-4.53031373D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00343206 RMS(Int)= 0.00001018 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62825 0.00031 0.00000 0.00062 0.00063 2.62888 R2 2.05507 -0.00003 0.00000 -0.00002 -0.00002 2.05505 R3 2.86497 -0.00031 0.00000 -0.00330 -0.00331 2.86166 R4 4.29579 0.00023 0.00000 0.01333 0.01333 4.30912 R5 2.62953 0.00055 0.00000 0.00181 0.00181 2.63133 R6 2.05525 -0.00002 0.00000 -0.00010 -0.00010 2.05515 R7 2.86490 -0.00027 0.00000 -0.00158 -0.00158 2.86332 R8 4.25836 0.00026 0.00000 -0.00033 -0.00033 4.25803 R9 2.64962 0.00028 0.00000 0.00113 0.00113 2.65075 R10 2.05342 0.00004 0.00000 0.00007 0.00007 2.05350 R11 2.05343 0.00000 0.00000 0.00005 0.00005 2.05348 R12 2.06985 -0.00012 0.00000 -0.00043 -0.00043 2.06941 R13 2.07486 0.00000 0.00000 -0.00004 -0.00004 2.07482 R14 2.94422 0.00027 0.00000 0.00108 0.00107 2.94530 R15 4.44744 -0.00013 0.00000 -0.00724 -0.00724 4.44019 R16 2.07495 0.00002 0.00000 0.00018 0.00018 2.07513 R17 2.06941 -0.00003 0.00000 -0.00004 -0.00004 2.06938 R18 2.79750 -0.00016 0.00000 -0.00039 -0.00039 2.79712 R19 2.64463 0.00012 0.00000 -0.00055 -0.00055 2.64408 R20 2.27075 0.00001 0.00000 0.00019 0.00019 2.27094 R21 2.63129 0.00157 0.00000 0.00594 0.00594 2.63723 R22 2.04621 -0.00075 0.00000 -0.00295 -0.00295 2.04326 R23 2.79437 0.00003 0.00000 -0.00022 -0.00023 2.79415 R24 2.04376 0.00000 0.00000 -0.00005 -0.00005 2.04371 R25 2.64726 0.00023 0.00000 -0.00011 -0.00011 2.64715 R26 2.27104 -0.00006 0.00000 -0.00023 -0.00023 2.27081 A1 2.07949 -0.00011 0.00000 -0.00373 -0.00374 2.07575 A2 2.08736 -0.00012 0.00000 0.00147 0.00147 2.08883 A3 1.72721 0.00012 0.00000 -0.00267 -0.00268 1.72453 A4 2.03414 0.00017 0.00000 0.00403 0.00403 2.03816 A5 1.72233 -0.00013 0.00000 -0.00205 -0.00206 1.72027 A6 1.64154 0.00014 0.00000 0.00089 0.00090 1.64244 A7 2.07388 0.00002 0.00000 0.00100 0.00100 2.07488 A8 2.08710 -0.00021 0.00000 -0.00070 -0.00070 2.08640 A9 1.72946 0.00020 0.00000 0.00129 0.00128 1.73074 A10 2.03367 0.00016 0.00000 0.00021 0.00020 2.03387 A11 1.72469 -0.00009 0.00000 -0.00213 -0.00213 1.72256 A12 1.65180 -0.00005 0.00000 -0.00038 -0.00038 1.65142 A13 2.06936 -0.00021 0.00000 -0.00211 -0.00211 2.06725 A14 2.09481 0.00010 0.00000 0.00138 0.00138 2.09619 A15 2.09020 0.00011 0.00000 0.00102 0.00102 2.09121 A16 2.06691 0.00019 0.00000 0.00199 0.00199 2.06890 A17 2.09750 -0.00010 0.00000 -0.00148 -0.00149 2.09601 A18 2.09182 -0.00011 0.00000 -0.00174 -0.00174 2.09007 A19 1.93289 -0.00028 0.00000 -0.00479 -0.00479 1.92810 A20 1.86652 -0.00004 0.00000 0.00110 0.00110 1.86762 A21 1.96633 0.00030 0.00000 0.00216 0.00216 1.96849 A22 1.84346 0.00009 0.00000 0.00169 0.00170 1.84516 A23 1.93976 0.00005 0.00000 0.00114 0.00114 1.94089 A24 1.90915 -0.00014 0.00000 -0.00130 -0.00130 1.90785 A25 1.75518 0.00014 0.00000 0.00359 0.00359 1.75877 A26 1.96863 -0.00007 0.00000 -0.00107 -0.00108 1.96755 A27 1.86815 -0.00003 0.00000 -0.00040 -0.00040 1.86775 A28 1.92774 0.00006 0.00000 0.00189 0.00190 1.92964 A29 1.90727 0.00005 0.00000 0.00080 0.00080 1.90807 A30 1.94096 0.00003 0.00000 -0.00002 -0.00002 1.94094 A31 1.84539 -0.00004 0.00000 -0.00124 -0.00124 1.84415 A32 1.87363 0.00015 0.00000 0.00193 0.00193 1.87556 A33 2.28241 -0.00002 0.00000 -0.00105 -0.00106 2.28136 A34 2.12710 -0.00013 0.00000 -0.00087 -0.00087 2.12623 A35 1.70727 0.00030 0.00000 0.00036 0.00037 1.70764 A36 1.87181 -0.00005 0.00000 0.00352 0.00351 1.87532 A37 1.56907 -0.00005 0.00000 -0.00001 -0.00003 1.56904 A38 1.87684 -0.00025 0.00000 -0.00256 -0.00256 1.87428 A39 2.09765 -0.00009 0.00000 -0.00358 -0.00358 2.09407 A40 2.20568 0.00026 0.00000 0.00412 0.00412 2.20980 A41 1.86938 -0.00021 0.00000 -0.00533 -0.00533 1.86404 A42 1.69491 0.00047 0.00000 0.00387 0.00387 1.69878 A43 1.56840 -0.00004 0.00000 -0.00368 -0.00367 1.56472 A44 1.87675 -0.00007 0.00000 0.00029 0.00029 1.87704 A45 2.21266 0.00000 0.00000 0.00097 0.00095 2.21361 A46 2.09746 -0.00002 0.00000 0.00151 0.00151 2.09897 A47 1.87431 -0.00007 0.00000 0.00028 0.00028 1.87459 A48 2.28339 0.00020 0.00000 0.00042 0.00042 2.28380 A49 2.12545 -0.00013 0.00000 -0.00071 -0.00071 2.12474 A50 1.90738 0.00026 0.00000 0.00016 0.00016 1.90753 A51 1.79307 -0.00001 0.00000 -0.00039 -0.00038 1.79269 D1 -2.96333 0.00001 0.00000 0.00241 0.00239 -2.96094 D2 -0.06942 -0.00005 0.00000 -0.00337 -0.00338 -0.07279 D3 0.61703 0.00010 0.00000 -0.00304 -0.00304 0.61399 D4 -2.77224 0.00004 0.00000 -0.00881 -0.00881 -2.78105 D5 -1.12650 -0.00011 0.00000 -0.00287 -0.00286 -1.12936 D6 1.76742 -0.00017 0.00000 -0.00864 -0.00863 1.75879 D7 -0.59009 -0.00005 0.00000 0.00513 0.00512 -0.58497 D8 1.50816 -0.00005 0.00000 0.00521 0.00521 1.51337 D9 -2.77413 -0.00009 0.00000 0.00448 0.00449 -2.76965 D10 2.97919 0.00010 0.00000 0.00170 0.00169 2.98088 D11 -1.20574 0.00010 0.00000 0.00178 0.00177 -1.20397 D12 0.79515 0.00007 0.00000 0.00106 0.00105 0.79620 D13 1.20237 0.00015 0.00000 0.00284 0.00283 1.20520 D14 -2.98256 0.00015 0.00000 0.00292 0.00292 -2.97965 D15 -0.98168 0.00011 0.00000 0.00220 0.00219 -0.97948 D16 0.96866 0.00013 0.00000 0.00581 0.00580 0.97446 D17 -0.96611 0.00007 0.00000 0.00538 0.00538 -0.96073 D18 -3.06774 0.00006 0.00000 0.00411 0.00412 -3.06362 D19 3.08965 0.00001 0.00000 0.00059 0.00058 3.09023 D20 1.15488 -0.00005 0.00000 0.00016 0.00016 1.15504 D21 -0.94675 -0.00005 0.00000 -0.00111 -0.00110 -0.94785 D22 -1.14015 0.00019 0.00000 0.00457 0.00456 -1.13559 D23 -3.07492 0.00014 0.00000 0.00414 0.00414 -3.07078 D24 1.10664 0.00013 0.00000 0.00287 0.00288 1.10952 D25 2.97296 0.00002 0.00000 -0.00094 -0.00094 2.97202 D26 0.08752 -0.00001 0.00000 -0.00234 -0.00234 0.08517 D27 -0.62322 0.00000 0.00000 0.00033 0.00033 -0.62288 D28 2.77452 -0.00003 0.00000 -0.00107 -0.00107 2.77345 D29 1.13371 0.00000 0.00000 0.00047 0.00047 1.13419 D30 -1.75173 -0.00002 0.00000 -0.00093 -0.00093 -1.75266 D31 2.76831 0.00020 0.00000 0.00174 0.00174 2.77005 D32 -1.51455 0.00014 0.00000 0.00192 0.00192 -1.51263 D33 0.58359 0.00012 0.00000 0.00232 0.00232 0.58591 D34 -0.81769 0.00014 0.00000 0.00319 0.00319 -0.81450 D35 1.18263 0.00008 0.00000 0.00337 0.00337 1.18600 D36 -3.00242 0.00006 0.00000 0.00377 0.00378 -2.99864 D37 0.96712 0.00004 0.00000 0.00062 0.00062 0.96774 D38 2.96745 -0.00002 0.00000 0.00080 0.00080 2.96825 D39 -1.21760 -0.00004 0.00000 0.00120 0.00121 -1.21639 D40 0.94335 -0.00001 0.00000 0.00251 0.00252 0.94586 D41 -0.99686 0.00015 0.00000 0.00419 0.00420 -0.99266 D42 3.04619 -0.00009 0.00000 -0.00109 -0.00109 3.04510 D43 -1.17303 -0.00006 0.00000 0.00171 0.00171 -1.17133 D44 -3.11324 0.00011 0.00000 0.00339 0.00340 -3.10985 D45 0.92981 -0.00014 0.00000 -0.00190 -0.00189 0.92791 D46 3.05466 -0.00020 0.00000 0.00195 0.00195 3.05661 D47 1.11445 -0.00003 0.00000 0.00363 0.00364 1.11809 D48 -1.12568 -0.00028 0.00000 -0.00166 -0.00165 -1.12734 D49 0.00579 -0.00001 0.00000 0.00109 0.00109 0.00687 D50 -2.88896 0.00005 0.00000 0.00681 0.00680 -2.88216 D51 2.89193 0.00001 0.00000 0.00254 0.00254 2.89447 D52 -0.00282 0.00008 0.00000 0.00826 0.00826 0.00544 D53 -0.60917 -0.00016 0.00000 -0.00227 -0.00227 -0.61144 D54 -2.62392 -0.00003 0.00000 -0.00215 -0.00215 -2.62607 D55 1.59048 0.00005 0.00000 -0.00220 -0.00220 1.58827 D56 0.00521 -0.00004 0.00000 -0.00419 -0.00419 0.00102 D57 -2.07043 0.00001 0.00000 -0.00354 -0.00354 -2.07398 D58 2.18205 0.00001 0.00000 -0.00250 -0.00251 2.17954 D59 -2.17577 0.00007 0.00000 -0.00037 -0.00037 -2.17614 D60 2.03177 0.00011 0.00000 0.00027 0.00027 2.03204 D61 0.00107 0.00012 0.00000 0.00131 0.00131 0.00238 D62 2.07863 0.00001 0.00000 -0.00232 -0.00232 2.07631 D63 0.00299 0.00006 0.00000 -0.00168 -0.00168 0.00131 D64 -2.02771 0.00006 0.00000 -0.00064 -0.00064 -2.02835 D65 -0.33703 -0.00004 0.00000 0.00238 0.00238 -0.33465 D66 -1.83660 -0.00005 0.00000 0.00033 0.00034 -1.83626 D67 0.09951 -0.00005 0.00000 0.00360 0.00359 0.10310 D68 2.79784 -0.00016 0.00000 0.00079 0.00081 2.79865 D69 1.29461 0.00001 0.00000 0.00069 0.00069 1.29530 D70 -3.05247 0.00001 0.00000 0.00395 0.00394 -3.04852 D71 -0.35413 -0.00009 0.00000 0.00115 0.00116 -0.35297 D72 -0.16529 0.00006 0.00000 -0.00107 -0.00107 -0.16636 D73 2.98556 0.00000 0.00000 -0.00138 -0.00138 2.98418 D74 0.01577 -0.00021 0.00000 -0.00618 -0.00617 0.00960 D75 1.82179 0.00021 0.00000 -0.00386 -0.00386 1.81793 D76 -1.78393 0.00002 0.00000 0.00275 0.00275 -1.78118 D77 -1.80511 -0.00043 0.00000 -0.00698 -0.00697 -1.81209 D78 0.00090 -0.00001 0.00000 -0.00466 -0.00466 -0.00376 D79 2.67837 -0.00020 0.00000 0.00195 0.00195 2.68032 D80 1.81498 -0.00019 0.00000 -0.00126 -0.00125 1.81374 D81 -2.66219 0.00023 0.00000 0.00106 0.00107 -2.66112 D82 0.01528 0.00004 0.00000 0.00767 0.00768 0.02296 D83 2.37948 0.00033 0.00000 -0.00063 -0.00063 2.37886 D84 -1.29489 0.00004 0.00000 -0.00638 -0.00638 -1.30127 D85 1.82774 0.00002 0.00000 0.00003 0.00003 1.82777 D86 -1.30474 -0.00009 0.00000 0.00148 0.00148 -1.30327 D87 -0.10093 0.00008 0.00000 0.00422 0.00423 -0.09671 D88 3.04977 -0.00003 0.00000 0.00567 0.00567 3.05544 D89 -2.81485 0.00025 0.00000 -0.00173 -0.00172 -2.81657 D90 0.33585 0.00014 0.00000 -0.00028 -0.00028 0.33558 D91 0.16596 -0.00008 0.00000 -0.00196 -0.00196 0.16399 D92 -2.98374 0.00001 0.00000 -0.00324 -0.00324 -2.98698 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.013728 0.001800 NO RMS Displacement 0.003435 0.001200 NO Predicted change in Energy=-2.150194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392769 1.377273 0.124881 2 6 0 -1.345194 -1.344404 0.340127 3 6 0 -1.115779 -0.583549 1.483526 4 6 0 -1.136215 0.814495 1.370968 5 1 0 -1.243954 2.445999 -0.010410 6 1 0 -1.174823 -2.417756 0.380492 7 1 0 -0.697398 -1.048012 2.372383 8 1 0 -0.728683 1.425963 2.171498 9 6 0 -2.335713 -0.854830 -0.696713 10 1 0 -2.139299 -1.324955 -1.666051 11 1 0 -3.326827 -1.212458 -0.388033 12 6 0 -2.363345 0.698712 -0.818895 13 1 0 -3.367044 1.065325 -0.565843 14 1 0 -2.183367 1.018183 -1.850747 15 6 0 1.497865 -1.095055 0.158973 16 6 0 0.472932 -0.755549 -0.853525 17 6 0 0.457403 0.634041 -0.981548 18 6 0 1.466816 1.178961 -0.048593 19 8 0 1.965977 0.106578 0.701813 20 1 0 0.204893 -1.476205 -1.613726 21 1 0 0.156921 1.201594 -1.851720 22 8 0 1.913090 -2.160988 0.527117 23 8 0 1.851685 2.304241 0.123474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730590 0.000000 3 C 2.401554 1.392441 0.000000 4 C 1.391141 2.401489 1.402717 0.000000 5 H 1.087485 3.807923 3.380301 2.140472 0.000000 6 H 3.809866 1.087539 2.141141 3.380825 4.879927 7 H 3.378878 2.153499 1.086663 2.159705 4.264334 8 H 2.152213 3.377712 2.159002 1.086657 2.463068 9 C 2.558602 1.515206 2.513021 2.915604 3.543786 10 H 3.326677 2.157714 3.393687 3.847975 4.214603 11 H 3.272669 2.115300 2.964286 3.464304 4.226732 12 C 1.514324 2.560133 2.915777 2.512918 2.227037 13 H 2.114751 3.273446 3.462209 2.964920 2.592735 14 H 2.158031 3.329306 3.850022 3.393740 2.511572 15 C 3.803858 2.859717 2.974427 3.471843 4.481666 16 C 2.997841 2.253250 2.831147 3.162714 3.729404 17 C 2.280289 2.985033 3.167652 2.847194 2.668504 18 C 2.871698 3.798140 3.481900 2.987266 2.992510 19 O 3.637127 3.633183 3.253394 3.251539 4.035320 20 H 3.703730 2.497535 3.483386 3.994280 4.478109 21 H 2.517808 3.680034 3.991287 3.493962 2.627055 22 O 4.858991 3.364252 3.546418 4.343252 5.610721 23 O 3.374279 4.855882 4.358316 3.564145 3.101774 6 7 8 9 10 6 H 0.000000 7 H 2.464095 0.000000 8 H 4.263909 2.482315 0.000000 9 C 2.225034 3.484358 4.001400 0.000000 10 H 2.512521 4.297060 4.927897 1.095085 0.000000 11 H 2.583504 3.815867 4.501424 1.097946 1.748201 12 C 3.544500 4.001335 3.484748 1.558584 2.205243 13 H 4.222942 4.497375 3.818906 2.183521 2.903663 14 H 4.219155 4.930730 4.296609 2.205262 2.350820 15 C 2.990296 3.117784 3.919606 3.935255 4.075847 16 C 2.645907 3.444081 3.918372 2.814771 2.794311 17 C 3.719244 3.925777 3.460584 3.177950 3.324014 18 C 4.483161 3.937557 3.132097 4.360687 4.678656 19 O 4.042292 3.349246 3.340950 4.624361 4.950692 20 H 2.601353 4.109324 4.860253 2.771588 2.349649 21 H 4.456008 4.861444 4.125642 3.431639 3.419145 22 O 3.102037 3.385021 4.748597 4.610438 4.683032 23 O 5.614540 4.774204 3.409410 5.309119 5.683434 11 12 13 14 15 11 H 0.000000 12 C 2.183234 0.000000 13 H 2.285067 1.098114 0.000000 14 H 2.902204 1.095067 1.747653 0.000000 15 C 4.857021 4.368383 5.372145 4.696406 0.000000 16 C 3.855336 3.187560 4.259550 3.346118 1.480170 17 C 4.252318 2.826173 3.871073 2.806553 2.318000 18 C 5.367784 3.936258 4.862783 4.073996 2.283680 19 O 5.562498 4.626683 5.564823 4.956172 1.399187 20 H 3.747656 3.458014 4.507346 3.461494 2.226996 21 H 4.484030 2.769722 3.753716 2.347465 3.334009 22 O 5.403141 5.317661 6.283587 5.704589 1.201729 23 O 6.280589 4.607848 5.407884 4.672595 3.417845 16 17 18 19 20 16 C 0.000000 17 C 1.395562 0.000000 18 C 2.319062 1.478599 0.000000 19 O 2.321965 2.321145 1.400812 0.000000 20 H 1.081247 2.217329 3.330464 3.311848 0.000000 21 H 2.219610 1.081483 2.228812 3.315460 2.688782 22 O 2.440386 3.493892 3.418458 2.274900 2.823132 23 O 3.495398 2.440218 1.201661 2.275360 4.474546 21 22 23 21 H 0.000000 22 O 4.477717 0.000000 23 O 2.826561 4.483857 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 -1.311910 -1.363354 -0.311934 2 6 0 -1.301852 1.367076 -0.284262 3 6 0 -0.924934 0.713266 -1.454458 4 6 0 -0.926356 -0.689401 -1.466233 5 1 0 -1.155373 -2.437900 -0.253005 6 1 0 -1.152456 2.441851 -0.211593 7 1 0 -0.417600 1.259742 -2.244908 8 1 0 -0.415469 -1.222502 -2.263491 9 6 0 -2.393844 0.775304 0.583613 10 1 0 -2.321200 1.160299 1.606215 11 1 0 -3.350670 1.146330 0.193345 12 6 0 -2.399979 -0.783180 0.567089 13 1 0 -3.359218 -1.138578 0.167833 14 1 0 -2.332877 -1.190361 1.581423 15 6 0 1.506329 1.138476 0.205473 16 6 0 0.379548 0.697892 1.058207 17 6 0 0.381024 -0.697661 1.063036 18 6 0 1.503370 -1.145196 0.210799 19 8 0 2.061124 -0.004458 -0.380727 20 1 0 0.009348 1.345066 1.841285 21 1 0 -0.004725 -1.343679 1.839865 22 8 0 1.936824 2.237928 -0.018205 23 8 0 1.931034 -2.245920 -0.011688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239661 0.8503713 0.6483492 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8298361759 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000736 -0.000339 -0.000036 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683377902 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516581 0.000012749 0.000171092 2 6 -0.000099485 0.000119398 0.000424289 3 6 -0.000264580 -0.000157803 -0.000239909 4 6 -0.000027731 0.000023308 -0.000073180 5 1 -0.000170521 -0.000008605 -0.000095822 6 1 0.000097517 0.000010697 -0.000038190 7 1 0.000032165 0.000020828 -0.000048515 8 1 -0.000113558 0.000050799 0.000025541 9 6 -0.000063996 0.000144086 -0.000056039 10 1 -0.000067205 0.000034783 -0.000094473 11 1 -0.000000626 0.000011452 -0.000022231 12 6 -0.000098749 -0.000193465 -0.000061235 13 1 -0.000007662 -0.000053457 0.000011543 14 1 0.000039807 -0.000003723 -0.000010433 15 6 0.000237161 -0.000074126 -0.000123577 16 6 0.000134245 0.001334358 0.000211355 17 6 -0.000428698 -0.000996832 0.000671811 18 6 -0.000319940 -0.000091145 -0.000089159 19 8 0.000259844 -0.000102733 -0.000175460 20 1 -0.000044527 -0.000198183 -0.000315475 21 1 0.000309980 -0.000049653 -0.000114580 22 8 -0.000041270 -0.000045812 0.000067274 23 8 0.000121251 0.000213079 -0.000024630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334358 RMS 0.000267189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817648 RMS 0.000104818 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 25 26 28 29 31 32 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03026 -0.00213 0.00249 0.00391 0.00887 Eigenvalues --- 0.01307 0.01374 0.01589 0.01743 0.02283 Eigenvalues --- 0.02338 0.02554 0.02696 0.03032 0.03408 Eigenvalues --- 0.03562 0.03742 0.03945 0.04051 0.04298 Eigenvalues --- 0.04469 0.04851 0.05274 0.05801 0.06421 Eigenvalues --- 0.06588 0.06805 0.07340 0.08222 0.08769 Eigenvalues --- 0.10061 0.10551 0.11953 0.12354 0.13425 Eigenvalues --- 0.14285 0.16711 0.17775 0.19722 0.21479 Eigenvalues --- 0.21735 0.22756 0.23402 0.26662 0.28224 Eigenvalues --- 0.28818 0.30884 0.31774 0.32246 0.32837 Eigenvalues --- 0.33295 0.33869 0.34099 0.34272 0.34753 Eigenvalues --- 0.34903 0.36308 0.36450 0.39591 0.45907 Eigenvalues --- 0.52822 0.92974 0.944431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D4 D83 D81 1 0.59644 0.51758 -0.14045 -0.13477 -0.13132 D71 D90 R15 D28 D3 1 0.12748 -0.12474 0.12417 0.12398 -0.12318 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05559 -0.08844 0.00005 -0.03026 2 R2 0.00249 0.00047 -0.00010 -0.00213 3 R3 0.01920 -0.00109 -0.00011 0.00249 4 R4 -0.45185 0.59644 0.00000 0.00391 5 R5 0.05632 -0.07823 0.00003 0.00887 6 R6 0.00247 0.00065 -0.00002 0.01307 7 R7 0.02362 -0.02920 -0.00005 0.01374 8 R8 -0.46544 0.51758 0.00000 0.01589 9 R9 -0.04252 0.07631 0.00002 0.01743 10 R10 -0.00025 0.00034 -0.00004 0.02283 11 R11 -0.00025 0.00031 0.00005 0.02338 12 R12 -0.00303 0.00030 0.00002 0.02554 13 R13 -0.00202 0.00049 0.00007 0.02696 14 R14 0.00607 -0.00041 0.00005 0.03032 15 R15 0.07313 0.12417 0.00004 0.03408 16 R16 -0.00183 -0.00032 0.00001 0.03562 17 R17 0.00049 0.00183 -0.00005 0.03742 18 R18 0.01692 -0.01547 0.00012 0.03945 19 R19 0.00347 0.00841 -0.00006 0.04051 20 R20 -0.00186 -0.00025 -0.00012 0.04298 21 R21 0.06574 -0.11472 -0.00002 0.04469 22 R22 0.01454 -0.00619 -0.00009 0.04851 23 R23 0.01693 -0.01825 -0.00004 0.05274 24 R24 0.00693 -0.00147 0.00016 0.05801 25 R25 0.00237 0.01070 -0.00016 0.06421 26 R26 -0.00184 -0.00006 0.00001 0.06588 27 A1 -0.02460 -0.00093 -0.00003 0.06805 28 A2 -0.02062 0.04222 0.00001 0.07340 29 A3 0.01064 -0.03247 -0.00004 0.08222 30 A4 -0.01498 0.00713 0.00001 0.08769 31 A5 0.05215 -0.01274 -0.00004 0.10061 32 A6 0.08091 -0.06872 0.00002 0.10551 33 A7 -0.02366 0.00279 0.00001 0.11953 34 A8 -0.02741 0.03813 0.00000 0.12354 35 A9 0.01980 -0.01401 0.00012 0.13425 36 A10 -0.00778 0.00972 0.00020 0.14285 37 A11 0.04046 -0.04406 0.00007 0.16711 38 A12 0.07406 -0.05681 0.00039 0.17775 39 A13 -0.01860 0.01985 0.00017 0.19722 40 A14 0.00820 0.00268 0.00005 0.21479 41 A15 0.02242 -0.02647 0.00017 0.21735 42 A16 -0.01994 0.00242 -0.00020 0.22756 43 A17 0.01074 0.00801 -0.00024 0.23402 44 A18 0.02207 -0.01389 0.00045 0.26662 45 A19 0.00081 0.01656 0.00033 0.28224 46 A20 0.00276 -0.01735 0.00006 0.28818 47 A21 -0.01182 0.01071 -0.00007 0.30884 48 A22 0.01042 -0.00102 0.00044 0.31774 49 A23 -0.00716 -0.00373 0.00027 0.32246 50 A24 0.00703 -0.00687 -0.00062 0.32837 51 A25 -0.06134 0.08110 -0.00019 0.33295 52 A26 -0.02638 0.01223 -0.00001 0.33869 53 A27 0.01187 -0.01812 0.00000 0.34099 54 A28 -0.00051 0.01039 -0.00014 0.34272 55 A29 0.00549 -0.01195 -0.00004 0.34753 56 A30 0.00798 0.01054 -0.00001 0.34903 57 A31 0.00386 -0.00591 0.00003 0.36308 58 A32 0.00677 -0.01057 0.00007 0.36450 59 A33 -0.00710 0.00218 -0.00013 0.39591 60 A34 0.00037 0.00872 0.00042 0.45907 61 A35 0.04157 -0.07477 -0.00020 0.52822 62 A36 0.00962 -0.01835 -0.00007 0.92974 63 A37 0.10092 -0.00902 0.00026 0.94443 64 A38 -0.01018 0.01126 0.000001000.00000 65 A39 -0.00802 0.02498 0.000001000.00000 66 A40 -0.05733 0.01120 0.000001000.00000 67 A41 0.02115 -0.02199 0.000001000.00000 68 A42 0.04058 -0.09544 0.000001000.00000 69 A43 0.10093 -0.01362 0.000001000.00000 70 A44 -0.00846 0.03820 0.000001000.00000 71 A45 -0.06273 0.00266 0.000001000.00000 72 A46 -0.00512 0.01589 0.000001000.00000 73 A47 0.00573 -0.02503 0.000001000.00000 74 A48 -0.00706 0.00894 0.000001000.00000 75 A49 0.00137 0.01654 0.000001000.00000 76 A50 0.01398 -0.00550 0.000001000.00000 77 A51 -0.07296 0.00106 0.000001000.00000 78 D1 -0.04123 0.00197 0.000001000.00000 79 D2 0.01867 -0.01530 0.000001000.00000 80 D3 0.11600 -0.12318 0.000001000.00000 81 D4 0.17589 -0.14045 0.000001000.00000 82 D5 0.01944 -0.03331 0.000001000.00000 83 D6 0.07934 -0.05058 0.000001000.00000 84 D7 -0.12177 0.10693 0.000001000.00000 85 D8 -0.12289 0.08743 0.000001000.00000 86 D9 -0.11202 0.07571 0.000001000.00000 87 D10 0.03445 -0.01339 0.000001000.00000 88 D11 0.03333 -0.03289 0.000001000.00000 89 D12 0.04420 -0.04461 0.000001000.00000 90 D13 -0.06494 0.03624 0.000001000.00000 91 D14 -0.06606 0.01673 0.000001000.00000 92 D15 -0.05519 0.00501 0.000001000.00000 93 D16 0.00988 0.01896 0.000001000.00000 94 D17 -0.00147 0.01899 0.000001000.00000 95 D18 -0.01380 0.01148 0.000001000.00000 96 D19 0.00120 0.00574 0.000001000.00000 97 D20 -0.01016 0.00577 0.000001000.00000 98 D21 -0.02248 -0.00174 0.000001000.00000 99 D22 0.01111 -0.00332 0.000001000.00000 100 D23 -0.00025 -0.00329 0.000001000.00000 101 D24 -0.01257 -0.01080 0.000001000.00000 102 D25 0.03071 -0.02239 0.000001000.00000 103 D26 -0.02517 -0.00127 0.000001000.00000 104 D27 -0.11397 0.10286 0.000001000.00000 105 D28 -0.16985 0.12398 0.000001000.00000 106 D29 -0.02193 0.03759 0.000001000.00000 107 D30 -0.07781 0.05871 0.000001000.00000 108 D31 0.07802 -0.08939 0.000001000.00000 109 D32 0.09227 -0.09175 0.000001000.00000 110 D33 0.09573 -0.10538 0.000001000.00000 111 D34 -0.06723 0.03101 0.000001000.00000 112 D35 -0.05298 0.02865 0.000001000.00000 113 D36 -0.04951 0.01502 0.000001000.00000 114 D37 0.01627 -0.04710 0.000001000.00000 115 D38 0.03052 -0.04946 0.000001000.00000 116 D39 0.03398 -0.06309 0.000001000.00000 117 D40 0.00119 -0.01615 0.000001000.00000 118 D41 -0.00658 0.00573 0.000001000.00000 119 D42 0.01232 0.00185 0.000001000.00000 120 D43 0.00915 -0.00279 0.000001000.00000 121 D44 0.00137 0.01910 0.000001000.00000 122 D45 0.02027 0.01522 0.000001000.00000 123 D46 -0.00577 0.00704 0.000001000.00000 124 D47 -0.01354 0.02893 0.000001000.00000 125 D48 0.00535 0.02505 0.000001000.00000 126 D49 0.00874 0.01152 0.000001000.00000 127 D50 -0.04929 0.02548 0.000001000.00000 128 D51 0.06234 -0.00519 0.000001000.00000 129 D52 0.00431 0.00877 0.000001000.00000 130 D53 0.05327 -0.05188 0.000001000.00000 131 D54 0.04393 -0.03905 0.000001000.00000 132 D55 0.03313 -0.02824 0.000001000.00000 133 D56 0.01627 -0.00075 0.000001000.00000 134 D57 0.01436 0.02229 0.000001000.00000 135 D58 0.00166 0.03061 0.000001000.00000 136 D59 0.02981 -0.02798 0.000001000.00000 137 D60 0.02790 -0.00493 0.000001000.00000 138 D61 0.01520 0.00338 0.000001000.00000 139 D62 0.01700 -0.02039 0.000001000.00000 140 D63 0.01509 0.00265 0.000001000.00000 141 D64 0.00239 0.01096 0.000001000.00000 142 D65 0.07101 -0.01119 0.000001000.00000 143 D66 -0.05197 0.03852 0.000001000.00000 144 D67 -0.02813 -0.00737 0.000001000.00000 145 D68 -0.19297 0.08856 0.000001000.00000 146 D69 -0.04725 0.07745 0.000001000.00000 147 D70 -0.02341 0.03155 0.000001000.00000 148 D71 -0.18825 0.12748 0.000001000.00000 149 D72 0.04075 0.03812 0.000001000.00000 150 D73 0.03660 0.00343 0.000001000.00000 151 D74 -0.00053 -0.00875 0.000001000.00000 152 D75 0.04999 -0.10942 0.000001000.00000 153 D76 -0.12324 0.02655 0.000001000.00000 154 D77 -0.04699 0.07808 0.000001000.00000 155 D78 0.00353 -0.02258 0.000001000.00000 156 D79 -0.16971 0.11339 0.000001000.00000 157 D80 0.11436 -0.03065 0.000001000.00000 158 D81 0.16488 -0.13132 0.000001000.00000 159 D82 -0.00835 0.00466 0.000001000.00000 160 D83 0.09608 -0.13477 0.000001000.00000 161 D84 -0.08633 -0.01777 0.000001000.00000 162 D85 0.05852 -0.00540 0.000001000.00000 163 D86 0.05463 -0.05483 0.000001000.00000 164 D87 0.02224 0.04533 0.000001000.00000 165 D88 0.01835 -0.00410 0.000001000.00000 166 D89 0.19983 -0.07531 0.000001000.00000 167 D90 0.19594 -0.12474 0.000001000.00000 168 D91 -0.03874 -0.05332 0.000001000.00000 169 D92 -0.03535 -0.00937 0.000001000.00000 RFO step: Lambda0=6.741957038D-08 Lambda=-2.13419853D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07217095 RMS(Int)= 0.00268232 Iteration 2 RMS(Cart)= 0.00338359 RMS(Int)= 0.00086682 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00086681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62888 -0.00015 0.00000 -0.01092 -0.01022 2.61866 R2 2.05505 -0.00002 0.00000 -0.00064 -0.00064 2.05441 R3 2.86166 0.00009 0.00000 0.00398 0.00372 2.86538 R4 4.30912 0.00001 0.00000 0.07070 0.07069 4.37981 R5 2.63133 -0.00027 0.00000 -0.00440 -0.00380 2.62753 R6 2.05515 0.00000 0.00000 0.00019 0.00019 2.05534 R7 2.86332 0.00007 0.00000 0.01242 0.01193 2.87526 R8 4.25803 0.00022 0.00000 -0.10375 -0.10535 4.15267 R9 2.65075 0.00002 0.00000 0.00137 0.00273 2.65348 R10 2.05350 -0.00003 0.00000 -0.00008 -0.00008 2.05342 R11 2.05348 0.00001 0.00000 0.00042 0.00042 2.05390 R12 2.06941 0.00004 0.00000 0.00294 0.00336 2.07277 R13 2.07482 -0.00001 0.00000 -0.00096 -0.00096 2.07386 R14 2.94530 -0.00033 0.00000 -0.00704 -0.00823 2.93707 R15 4.44019 0.00001 0.00000 -0.05800 -0.05700 4.38320 R16 2.07513 0.00000 0.00000 0.00033 0.00033 2.07547 R17 2.06938 0.00001 0.00000 0.00031 0.00031 2.06969 R18 2.79712 0.00012 0.00000 0.01205 0.01223 2.80935 R19 2.64408 -0.00010 0.00000 -0.00515 -0.00498 2.63910 R20 2.27094 0.00005 0.00000 -0.00071 -0.00071 2.27023 R21 2.63723 -0.00082 0.00000 -0.02886 -0.02901 2.60822 R22 2.04326 0.00037 0.00000 0.01936 0.01961 2.06287 R23 2.79415 -0.00010 0.00000 -0.00659 -0.00680 2.78734 R24 2.04371 -0.00002 0.00000 -0.00104 -0.00104 2.04267 R25 2.64715 0.00002 0.00000 0.00577 0.00558 2.65274 R26 2.27081 0.00023 0.00000 0.00244 0.00244 2.27325 A1 2.07575 0.00008 0.00000 0.00994 0.01004 2.08579 A2 2.08883 -0.00001 0.00000 0.02090 0.01957 2.10841 A3 1.72453 0.00005 0.00000 -0.03468 -0.03411 1.69042 A4 2.03816 -0.00011 0.00000 -0.00742 -0.00785 2.03031 A5 1.72027 0.00006 0.00000 0.00736 0.00803 1.72830 A6 1.64244 -0.00004 0.00000 -0.02778 -0.02877 1.61367 A7 2.07488 0.00002 0.00000 0.00083 0.00098 2.07585 A8 2.08640 0.00003 0.00000 -0.01188 -0.01281 2.07358 A9 1.73074 0.00002 0.00000 0.03236 0.03276 1.76350 A10 2.03387 -0.00005 0.00000 -0.00529 -0.00508 2.02879 A11 1.72256 0.00000 0.00000 -0.00518 -0.00494 1.71762 A12 1.65142 -0.00003 0.00000 0.00887 0.00788 1.65930 A13 2.06725 0.00002 0.00000 -0.00333 -0.00425 2.06299 A14 2.09619 0.00000 0.00000 0.00749 0.00786 2.10405 A15 2.09121 -0.00003 0.00000 -0.00100 -0.00062 2.09059 A16 2.06890 -0.00009 0.00000 0.00381 0.00304 2.07194 A17 2.09601 0.00000 0.00000 -0.00729 -0.00685 2.08916 A18 2.09007 0.00008 0.00000 0.00228 0.00254 2.09262 A19 1.92810 0.00008 0.00000 0.00268 0.00331 1.93141 A20 1.86762 0.00001 0.00000 0.00193 0.00203 1.86964 A21 1.96849 -0.00006 0.00000 -0.00958 -0.01138 1.95711 A22 1.84516 -0.00002 0.00000 0.00859 0.00892 1.85408 A23 1.94089 -0.00005 0.00000 -0.00832 -0.00835 1.93254 A24 1.90785 0.00005 0.00000 0.00644 0.00723 1.91508 A25 1.75877 0.00002 0.00000 -0.02749 -0.03002 1.72875 A26 1.96755 0.00003 0.00000 0.00809 0.00551 1.97306 A27 1.86775 0.00001 0.00000 0.00673 0.00790 1.87564 A28 1.92964 -0.00001 0.00000 -0.01148 -0.01107 1.91857 A29 1.90807 -0.00001 0.00000 0.00206 0.00270 1.91077 A30 1.94094 -0.00003 0.00000 -0.00123 -0.00040 1.94053 A31 1.84415 0.00002 0.00000 -0.00448 -0.00486 1.83929 A32 1.87556 -0.00004 0.00000 -0.00401 -0.00414 1.87142 A33 2.28136 0.00001 0.00000 0.00096 0.00102 2.28238 A34 2.12623 0.00003 0.00000 0.00300 0.00304 2.12927 A35 1.70764 0.00012 0.00000 0.00946 0.01129 1.71892 A36 1.87532 0.00000 0.00000 0.03101 0.02913 1.90445 A37 1.56904 -0.00003 0.00000 0.02711 0.02701 1.59605 A38 1.87428 0.00009 0.00000 0.00080 -0.00068 1.87359 A39 2.09407 -0.00009 0.00000 -0.02214 -0.02280 2.07127 A40 2.20980 -0.00003 0.00000 -0.01308 -0.01342 2.19638 A41 1.86404 0.00011 0.00000 -0.02202 -0.02466 1.83938 A42 1.69878 0.00008 0.00000 0.05107 0.05309 1.75187 A43 1.56472 -0.00002 0.00000 -0.06791 -0.06770 1.49702 A44 1.87704 0.00010 0.00000 0.00692 0.00644 1.88348 A45 2.21361 -0.00006 0.00000 0.00710 0.00570 2.21930 A46 2.09897 -0.00012 0.00000 0.00888 0.00937 2.10834 A47 1.87459 0.00002 0.00000 0.00200 0.00129 1.87587 A48 2.28380 -0.00003 0.00000 0.00128 0.00160 2.28541 A49 2.12474 0.00001 0.00000 -0.00316 -0.00284 2.12190 A50 1.90753 -0.00016 0.00000 -0.00436 -0.00474 1.90280 A51 1.79269 0.00001 0.00000 0.04135 0.03829 1.83098 D1 -2.96094 -0.00006 0.00000 0.00988 0.01031 -2.95063 D2 -0.07279 -0.00004 0.00000 0.00494 0.00514 -0.06765 D3 0.61399 0.00006 0.00000 -0.04802 -0.04858 0.56540 D4 -2.78105 0.00007 0.00000 -0.05295 -0.05375 -2.83480 D5 -1.12936 0.00007 0.00000 0.00038 0.00175 -1.12761 D6 1.75879 0.00008 0.00000 -0.00456 -0.00342 1.75537 D7 -0.58497 -0.00007 0.00000 0.11227 0.11251 -0.47246 D8 1.51337 -0.00006 0.00000 0.12413 0.12455 1.63792 D9 -2.76965 -0.00004 0.00000 0.11671 0.11750 -2.65215 D10 2.98088 -0.00001 0.00000 0.05157 0.05133 3.03221 D11 -1.20397 0.00000 0.00000 0.06343 0.06337 -1.14059 D12 0.79620 0.00002 0.00000 0.05602 0.05632 0.85252 D13 1.20520 -0.00004 0.00000 0.05928 0.05853 1.26373 D14 -2.97965 -0.00003 0.00000 0.07114 0.07057 -2.90907 D15 -0.97948 -0.00001 0.00000 0.06372 0.06352 -0.91596 D16 0.97446 0.00000 0.00000 0.09244 0.09068 1.06514 D17 -0.96073 -0.00017 0.00000 0.07156 0.07095 -0.88978 D18 -3.06362 -0.00004 0.00000 0.06898 0.06969 -2.99394 D19 3.09023 0.00012 0.00000 0.09550 0.09418 -3.09878 D20 1.15504 -0.00005 0.00000 0.07462 0.07444 1.22949 D21 -0.94785 0.00007 0.00000 0.07203 0.07318 -0.87467 D22 -1.13559 0.00001 0.00000 0.08330 0.08144 -1.05415 D23 -3.07078 -0.00016 0.00000 0.06242 0.06170 -3.00907 D24 1.10952 -0.00004 0.00000 0.05983 0.06045 1.16996 D25 2.97202 -0.00006 0.00000 0.00641 0.00618 2.97821 D26 0.08517 -0.00001 0.00000 -0.00724 -0.00715 0.07802 D27 -0.62288 -0.00006 0.00000 -0.03454 -0.03409 -0.65697 D28 2.77345 -0.00001 0.00000 -0.04819 -0.04743 2.72603 D29 1.13419 -0.00007 0.00000 -0.00764 -0.00871 1.12548 D30 -1.75266 -0.00002 0.00000 -0.02129 -0.02204 -1.77470 D31 2.77005 0.00000 0.00000 0.08305 0.08171 2.85176 D32 -1.51263 0.00002 0.00000 0.09563 0.09512 -1.41751 D33 0.58591 0.00005 0.00000 0.09916 0.09859 0.68450 D34 -0.81450 0.00002 0.00000 0.04464 0.04411 -0.77039 D35 1.18600 0.00004 0.00000 0.05722 0.05751 1.24352 D36 -2.99864 0.00007 0.00000 0.06075 0.06099 -2.93765 D37 0.96774 -0.00001 0.00000 0.04244 0.04168 1.00942 D38 2.96825 0.00001 0.00000 0.05502 0.05508 3.02333 D39 -1.21639 0.00004 0.00000 0.05855 0.05856 -1.15784 D40 0.94586 0.00014 0.00000 0.10808 0.10835 1.05421 D41 -0.99266 0.00000 0.00000 0.09519 0.09619 -0.89647 D42 3.04510 0.00005 0.00000 0.09069 0.09093 3.13603 D43 -1.17133 0.00012 0.00000 0.09970 0.09943 -1.07189 D44 -3.10985 -0.00002 0.00000 0.08682 0.08727 -3.02257 D45 0.92791 0.00002 0.00000 0.08232 0.08202 1.00993 D46 3.05661 0.00017 0.00000 0.10411 0.10381 -3.12276 D47 1.11809 0.00003 0.00000 0.09122 0.09165 1.20974 D48 -1.12734 0.00008 0.00000 0.08672 0.08640 -1.04094 D49 0.00687 -0.00002 0.00000 0.00826 0.00853 0.01541 D50 -2.88216 -0.00002 0.00000 0.01461 0.01511 -2.86705 D51 2.89447 -0.00006 0.00000 0.02314 0.02304 2.91751 D52 0.00544 -0.00006 0.00000 0.02949 0.02961 0.03505 D53 -0.61144 0.00002 0.00000 -0.05498 -0.05508 -0.66652 D54 -2.62607 -0.00002 0.00000 -0.06326 -0.06406 -2.69013 D55 1.58827 -0.00004 0.00000 -0.07166 -0.07354 1.51473 D56 0.00102 0.00001 0.00000 -0.12961 -0.12876 -0.12774 D57 -2.07398 -0.00001 0.00000 -0.14455 -0.14409 -2.21807 D58 2.17954 -0.00001 0.00000 -0.13961 -0.13955 2.03999 D59 -2.17614 -0.00001 0.00000 -0.11935 -0.11822 -2.29436 D60 2.03204 -0.00003 0.00000 -0.13430 -0.13355 1.89849 D61 0.00238 -0.00003 0.00000 -0.12935 -0.12901 -0.12664 D62 2.07631 0.00002 0.00000 -0.12890 -0.12860 1.94771 D63 0.00131 0.00000 0.00000 -0.14384 -0.14393 -0.14262 D64 -2.02835 0.00000 0.00000 -0.13890 -0.13939 -2.16774 D65 -0.33465 -0.00001 0.00000 0.13489 0.13459 -0.20006 D66 -1.83626 -0.00010 0.00000 0.02089 0.02217 -1.81409 D67 0.10310 -0.00003 0.00000 0.05832 0.05806 0.16116 D68 2.79865 -0.00011 0.00000 -0.01232 -0.01130 2.78735 D69 1.29530 -0.00005 0.00000 0.01502 0.01590 1.31120 D70 -3.04852 0.00002 0.00000 0.05246 0.05180 -2.99673 D71 -0.35297 -0.00007 0.00000 -0.01819 -0.01756 -0.37054 D72 -0.16636 0.00007 0.00000 -0.01382 -0.01324 -0.17960 D73 2.98418 0.00003 0.00000 -0.00858 -0.00764 2.97654 D74 0.00960 0.00001 0.00000 -0.10370 -0.10354 -0.09395 D75 1.81793 0.00018 0.00000 -0.05270 -0.05178 1.76615 D76 -1.78118 -0.00003 0.00000 0.00212 0.00354 -1.77764 D77 -1.81209 -0.00017 0.00000 -0.12717 -0.12805 -1.94014 D78 -0.00376 0.00000 0.00000 -0.07617 -0.07629 -0.08004 D79 2.68032 -0.00020 0.00000 -0.02136 -0.02097 2.65935 D80 1.81374 -0.00006 0.00000 -0.04786 -0.04959 1.76414 D81 -2.66112 0.00011 0.00000 0.00314 0.00217 -2.65895 D82 0.02296 -0.00009 0.00000 0.05796 0.05749 0.08045 D83 2.37886 0.00011 0.00000 -0.03459 -0.03714 2.34172 D84 -1.30127 0.00003 0.00000 -0.11689 -0.11778 -1.41906 D85 1.82777 0.00019 0.00000 0.06621 0.06523 1.89300 D86 -1.30327 0.00003 0.00000 0.05248 0.05143 -1.25184 D87 -0.09671 0.00002 0.00000 0.06858 0.06911 -0.02760 D88 3.05544 -0.00014 0.00000 0.05485 0.05531 3.11075 D89 -2.81657 0.00020 0.00000 0.01856 0.01907 -2.79750 D90 0.33558 0.00004 0.00000 0.00484 0.00527 0.34085 D91 0.16399 -0.00006 0.00000 -0.03214 -0.03235 0.13164 D92 -2.98698 0.00008 0.00000 -0.01991 -0.02009 -3.00707 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.354046 0.001800 NO RMS Displacement 0.072414 0.001200 NO Predicted change in Energy=-6.621857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455355 1.396223 0.120274 2 6 0 -1.299310 -1.315569 0.362475 3 6 0 -1.106149 -0.537634 1.498607 4 6 0 -1.178007 0.858494 1.366944 5 1 0 -1.339178 2.465251 -0.039649 6 1 0 -1.095977 -2.382761 0.414580 7 1 0 -0.689416 -0.973785 2.402408 8 1 0 -0.787189 1.497743 2.154299 9 6 0 -2.340187 -0.878050 -0.657415 10 1 0 -2.186691 -1.394323 -1.612928 11 1 0 -3.317639 -1.208638 -0.283694 12 6 0 -2.349871 0.662874 -0.860125 13 1 0 -3.370852 1.043845 -0.723390 14 1 0 -2.075579 0.928770 -1.886572 15 6 0 1.509593 -1.143432 0.072907 16 6 0 0.429327 -0.718029 -0.855624 17 6 0 0.472647 0.659278 -0.933966 18 6 0 1.494257 1.135937 0.017206 19 8 0 2.016146 0.010660 0.674432 20 1 0 0.132342 -1.394948 -1.658882 21 1 0 0.158698 1.276187 -1.764190 22 8 0 1.929214 -2.237030 0.339764 23 8 0 1.886348 2.246542 0.261988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727055 0.000000 3 C 2.400323 1.390429 0.000000 4 C 1.385735 2.397962 1.404163 0.000000 5 H 1.087149 3.802353 3.381989 2.141529 0.000000 6 H 3.807427 1.087639 2.140027 3.379270 4.875315 7 H 3.378127 2.156413 1.086623 2.160591 4.267646 8 H 2.143364 3.374556 2.162042 1.086879 2.460522 9 C 2.561259 1.521520 2.507423 2.909343 3.544194 10 H 3.365411 2.166994 3.403401 3.869401 4.253210 11 H 3.227475 2.121937 2.918481 3.402303 4.179872 12 C 1.516292 2.551992 2.924326 2.524157 2.223340 13 H 2.122514 3.322231 3.545029 3.035197 2.572080 14 H 2.151888 3.270758 3.814390 3.375787 2.512804 15 C 3.904230 2.829031 3.040019 3.592414 4.598995 16 C 2.995742 2.197500 2.816494 3.163662 3.731849 17 C 2.317694 2.953068 3.137293 2.838756 2.709991 18 C 2.962868 3.732709 3.428921 3.006620 3.130281 19 O 3.778650 3.584474 3.275457 3.376539 4.218190 20 H 3.671078 2.478267 3.498369 3.993825 4.437164 21 H 2.484105 3.655912 3.941527 3.430051 2.575179 22 O 4.970313 3.357525 3.666646 4.504686 5.739145 23 O 3.451102 4.779869 4.270351 3.540887 3.246973 6 7 8 9 10 6 H 0.000000 7 H 2.470215 0.000000 8 H 4.263835 2.485874 0.000000 9 C 2.227418 3.478035 3.995239 0.000000 10 H 2.505486 4.305997 4.951227 1.096861 0.000000 11 H 2.608052 3.765349 4.435255 1.097437 1.755103 12 C 3.531716 4.009973 3.496531 1.554230 2.196680 13 H 4.267513 4.586016 3.893897 2.181812 2.852750 14 H 4.149839 4.892496 4.279289 2.201236 2.341792 15 C 2.905455 3.207958 4.072248 3.927417 4.070319 16 C 2.590619 3.454240 3.930546 2.781206 2.806142 17 C 3.678745 3.892130 3.439126 3.217436 3.427878 18 C 4.387307 3.861159 3.146913 4.383403 4.754886 19 O 3.934628 3.357842 3.501444 4.641257 4.986966 20 H 2.604570 4.164941 4.873761 2.717263 2.319488 21 H 4.439499 4.810635 4.037121 3.479959 3.557437 22 O 3.029623 3.564760 4.961845 4.590096 4.632908 23 O 5.508901 4.646124 3.359961 5.335914 5.775886 11 12 13 14 15 11 H 0.000000 12 C 2.184355 0.000000 13 H 2.295614 1.098289 0.000000 14 H 2.946259 1.095230 1.744697 0.000000 15 C 4.840824 4.362195 5.407126 4.581161 0.000000 16 C 3.821983 3.103362 4.190829 3.170072 1.486644 17 C 4.275305 2.823486 3.868426 2.733778 2.310587 18 C 5.361149 3.971249 4.922017 4.051052 2.280101 19 O 5.554634 4.673580 5.660488 4.913643 1.396552 20 H 3.718631 3.321750 4.369808 3.213476 2.226920 21 H 4.522294 2.736129 3.687136 2.264436 3.324816 22 O 5.382913 5.306575 6.323380 5.569311 1.201354 23 O 6.270368 4.659688 5.482299 4.695711 3.416082 16 17 18 19 20 16 C 0.000000 17 C 1.380213 0.000000 18 C 2.309351 1.474998 0.000000 19 O 2.321649 2.321645 1.403767 0.000000 20 H 1.091624 2.204803 3.327081 3.311919 0.000000 21 H 2.208083 1.080932 2.230866 3.316406 2.673341 22 O 2.446626 3.483184 3.416158 2.274130 2.816458 23 O 3.487212 2.438906 1.202953 2.277306 4.475123 21 22 23 21 H 0.000000 22 O 4.461395 0.000000 23 O 2.834036 4.484451 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 -1.436674 -1.361235 -0.205730 2 6 0 -1.208985 1.349788 -0.393720 3 6 0 -0.908690 0.581419 -1.512971 4 6 0 -1.018230 -0.814550 -1.408352 5 1 0 -1.356688 -2.433986 -0.048565 6 1 0 -0.982920 2.413556 -0.409578 7 1 0 -0.390142 1.020058 -2.361178 8 1 0 -0.556404 -1.451905 -2.157886 9 6 0 -2.360450 0.920018 0.503191 10 1 0 -2.301291 1.422427 1.476428 11 1 0 -3.286436 1.272896 0.031605 12 6 0 -2.418278 -0.622674 0.683159 13 1 0 -3.425149 -0.983084 0.433049 14 1 0 -2.260082 -0.905296 1.729403 15 6 0 1.549387 1.122361 0.192008 16 6 0 0.368757 0.706476 0.994044 17 6 0 0.379749 -0.672200 1.058209 18 6 0 1.488983 -1.156820 0.215378 19 8 0 2.097515 -0.033979 -0.367269 20 1 0 -0.000845 1.379574 1.769916 21 1 0 -0.031852 -1.292619 1.841841 22 8 0 2.013913 2.210972 -0.013891 23 8 0 1.885873 -2.271632 -0.000881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284490 0.8407814 0.6426670 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.9098136151 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.55D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999565 0.025338 -0.002535 0.014890 Ang= 3.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682231212 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661221 -0.000806424 -0.003339158 2 6 -0.003514813 -0.003286607 -0.002897263 3 6 -0.000048877 0.001599131 0.002218187 4 6 0.000010012 -0.000620774 0.002086426 5 1 0.000112762 0.000262569 0.000668003 6 1 -0.000390554 -0.000135299 0.000510710 7 1 0.001140384 -0.000069212 -0.000561608 8 1 -0.000976357 -0.000240063 0.000623344 9 6 0.003272924 -0.000181510 0.000508485 10 1 -0.000616652 0.000015130 0.001359119 11 1 0.000116206 0.000035232 0.000109524 12 6 -0.000997584 0.002053632 0.000502011 13 1 0.000070663 0.000001793 0.000354756 14 1 -0.000550439 0.000214434 -0.000295368 15 6 -0.002215512 0.000732065 0.001260244 16 6 0.003001632 -0.017556623 -0.005863181 17 6 -0.002853217 0.011502955 -0.001261541 18 6 0.002633633 0.002894795 0.000402974 19 8 -0.000507082 0.000987987 -0.000295427 20 1 0.001164447 0.003768493 0.004701698 21 1 0.001731710 0.000255108 -0.000180904 22 8 -0.000569712 0.000320008 -0.000344230 23 8 -0.000674797 -0.001746817 -0.000266801 ------------------------------------------------------------------- Cartesian Forces: Max 0.017556623 RMS 0.003049500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010262506 RMS 0.001159683 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03019 -0.00081 0.00231 0.00621 0.00863 Eigenvalues --- 0.01317 0.01424 0.01576 0.01729 0.02285 Eigenvalues --- 0.02337 0.02553 0.02700 0.02984 0.03416 Eigenvalues --- 0.03571 0.03740 0.03942 0.04049 0.04289 Eigenvalues --- 0.04469 0.04845 0.05279 0.05734 0.06282 Eigenvalues --- 0.06584 0.06782 0.07278 0.08203 0.08748 Eigenvalues --- 0.10054 0.10579 0.11877 0.12310 0.13410 Eigenvalues --- 0.14295 0.16627 0.17763 0.19713 0.21435 Eigenvalues --- 0.21651 0.22761 0.23373 0.26609 0.28059 Eigenvalues --- 0.28795 0.30919 0.31870 0.32291 0.32947 Eigenvalues --- 0.33322 0.33871 0.34098 0.34273 0.34758 Eigenvalues --- 0.34903 0.36307 0.36449 0.39580 0.45938 Eigenvalues --- 0.52726 0.92975 0.944411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D4 D81 D90 1 0.59358 0.52015 -0.14113 -0.13277 -0.12942 D71 D83 D3 R15 D28 1 0.12856 -0.12335 -0.12332 0.12294 0.12208 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05483 -0.08809 -0.00069 -0.03019 2 R2 0.00257 0.00040 0.00042 -0.00081 3 R3 0.02010 -0.00379 0.00026 0.00231 4 R4 -0.45928 0.59358 -0.00288 0.00621 5 R5 0.05703 -0.08010 0.00002 0.00863 6 R6 0.00236 0.00065 0.00059 0.01317 7 R7 0.01889 -0.02629 -0.00162 0.01424 8 R8 -0.43871 0.52015 0.00012 0.01576 9 R9 -0.04262 0.07587 -0.00082 0.01729 10 R10 -0.00023 0.00040 -0.00039 0.02285 11 R11 -0.00034 0.00035 -0.00022 0.02337 12 R12 -0.00174 -0.00049 -0.00023 0.02553 13 R13 -0.00176 0.00048 -0.00069 0.02700 14 R14 0.00752 0.00008 0.00066 0.02984 15 R15 0.08524 0.12294 0.00036 0.03416 16 R16 -0.00186 -0.00029 0.00011 0.03571 17 R17 0.00039 0.00169 -0.00003 0.03740 18 R18 0.01424 -0.01495 -0.00083 0.03942 19 R19 0.00341 0.00917 0.00035 0.04049 20 R20 -0.00164 -0.00020 -0.00071 0.04289 21 R21 0.07287 -0.11997 -0.00019 0.04469 22 R22 0.00776 -0.00444 -0.00007 0.04845 23 R23 0.01826 -0.01882 0.00016 0.05279 24 R24 0.00698 -0.00132 -0.00055 0.05734 25 R25 -0.00024 0.01172 0.00193 0.06282 26 R26 -0.00234 0.00006 -0.00040 0.06584 27 A1 -0.02327 -0.00467 -0.00023 0.06782 28 A2 -0.01867 0.03864 -0.00048 0.07278 29 A3 0.01513 -0.02917 -0.00041 0.08203 30 A4 -0.01242 0.00717 0.00001 0.08748 31 A5 0.04899 -0.01366 0.00058 0.10054 32 A6 0.08712 -0.06931 -0.00043 0.10579 33 A7 -0.02679 0.00660 0.00157 0.11877 34 A8 -0.02484 0.04057 0.00038 0.12310 35 A9 0.01207 -0.01539 -0.00227 0.13410 36 A10 -0.00704 0.00842 -0.00229 0.14295 37 A11 0.04128 -0.04515 -0.00127 0.16627 38 A12 0.07055 -0.05586 -0.00332 0.17763 39 A13 -0.01618 0.01789 -0.00243 0.19713 40 A14 0.00543 0.00398 0.00069 0.21435 41 A15 0.02110 -0.02550 -0.00095 0.21651 42 A16 -0.02166 0.00420 0.00207 0.22761 43 A17 0.01284 0.00687 0.00273 0.23373 44 A18 0.02197 -0.01471 0.00280 0.26609 45 A19 0.00095 0.01501 -0.00405 0.28059 46 A20 0.00194 -0.01807 0.00001 0.28795 47 A21 -0.00989 0.01354 0.00191 0.30919 48 A22 0.00785 -0.00052 -0.00621 0.31870 49 A23 -0.00516 -0.00415 -0.00233 0.32291 50 A24 0.00565 -0.00729 0.00741 0.32947 51 A25 -0.05269 0.08087 0.00391 0.33322 52 A26 -0.02461 0.00886 -0.00037 0.33871 53 A27 0.00899 -0.01683 -0.00015 0.34098 54 A28 0.00140 0.01098 0.00130 0.34273 55 A29 0.00453 -0.01132 0.00161 0.34758 56 A30 0.00670 0.01225 -0.00066 0.34903 57 A31 0.00527 -0.00631 -0.00013 0.36307 58 A32 0.00922 -0.01175 -0.00063 0.36449 59 A33 -0.00800 0.00312 -0.00133 0.39580 60 A34 -0.00114 0.00918 0.00112 0.45938 61 A35 0.03490 -0.06956 0.00301 0.52726 62 A36 0.00442 -0.01949 0.00067 0.92975 63 A37 0.09664 -0.01670 -0.00150 0.94441 64 A38 -0.01071 0.01229 0.000001000.00000 65 A39 -0.00714 0.02802 0.000001000.00000 66 A40 -0.05949 0.01696 0.000001000.00000 67 A41 0.02612 -0.02184 0.000001000.00000 68 A42 0.02866 -0.09897 0.000001000.00000 69 A43 0.10994 -0.01245 0.000001000.00000 70 A44 -0.01015 0.03835 0.000001000.00000 71 A45 -0.05464 -0.00055 0.000001000.00000 72 A46 -0.00477 0.01278 0.000001000.00000 73 A47 0.00591 -0.02655 0.000001000.00000 74 A48 -0.00748 0.00951 0.000001000.00000 75 A49 0.00156 0.01691 0.000001000.00000 76 A50 0.01421 -0.00634 0.000001000.00000 77 A51 -0.08581 0.00241 0.000001000.00000 78 D1 -0.04437 0.00427 0.000001000.00000 79 D2 0.01537 -0.01354 0.000001000.00000 80 D3 0.12500 -0.12332 0.000001000.00000 81 D4 0.18474 -0.14113 0.000001000.00000 82 D5 0.01648 -0.03107 0.000001000.00000 83 D6 0.07622 -0.04888 0.000001000.00000 84 D7 -0.14647 0.10470 0.000001000.00000 85 D8 -0.14995 0.08451 0.000001000.00000 86 D9 -0.13818 0.07359 0.000001000.00000 87 D10 0.01994 -0.01630 0.000001000.00000 88 D11 0.01647 -0.03649 0.000001000.00000 89 D12 0.02824 -0.04741 0.000001000.00000 90 D13 -0.07810 0.03361 0.000001000.00000 91 D14 -0.08158 0.01343 0.000001000.00000 92 D15 -0.06981 0.00250 0.000001000.00000 93 D16 -0.01123 0.01713 0.000001000.00000 94 D17 -0.01894 0.01907 0.000001000.00000 95 D18 -0.03331 0.01038 0.000001000.00000 96 D19 -0.01985 0.00145 0.000001000.00000 97 D20 -0.02756 0.00339 0.000001000.00000 98 D21 -0.04193 -0.00530 0.000001000.00000 99 D22 -0.00871 -0.00690 0.000001000.00000 100 D23 -0.01642 -0.00496 0.000001000.00000 101 D24 -0.03079 -0.01365 0.000001000.00000 102 D25 0.02763 -0.02238 0.000001000.00000 103 D26 -0.02330 -0.00197 0.000001000.00000 104 D27 -0.10275 0.10167 0.000001000.00000 105 D28 -0.15368 0.12208 0.000001000.00000 106 D29 -0.01977 0.03909 0.000001000.00000 107 D30 -0.07070 0.05950 0.000001000.00000 108 D31 0.05658 -0.09119 0.000001000.00000 109 D32 0.06751 -0.09418 0.000001000.00000 110 D33 0.06984 -0.10690 0.000001000.00000 111 D34 -0.07567 0.02876 0.000001000.00000 112 D35 -0.06474 0.02576 0.000001000.00000 113 D36 -0.06240 0.01304 0.000001000.00000 114 D37 0.00656 -0.04990 0.000001000.00000 115 D38 0.01749 -0.05290 0.000001000.00000 116 D39 0.01983 -0.06562 0.000001000.00000 117 D40 -0.02651 -0.01845 0.000001000.00000 118 D41 -0.03116 0.00397 0.000001000.00000 119 D42 -0.01194 -0.00087 0.000001000.00000 120 D43 -0.01493 -0.00640 0.000001000.00000 121 D44 -0.01958 0.01602 0.000001000.00000 122 D45 -0.00036 0.01118 0.000001000.00000 123 D46 -0.03004 0.00485 0.000001000.00000 124 D47 -0.03469 0.02727 0.000001000.00000 125 D48 -0.01547 0.02243 0.000001000.00000 126 D49 0.00722 0.01282 0.000001000.00000 127 D50 -0.05124 0.02739 0.000001000.00000 128 D51 0.05556 -0.00329 0.000001000.00000 129 D52 -0.00290 0.01128 0.000001000.00000 130 D53 0.06565 -0.04861 0.000001000.00000 131 D54 0.05846 -0.03456 0.000001000.00000 132 D55 0.04982 -0.02325 0.000001000.00000 133 D56 0.04652 0.00420 0.000001000.00000 134 D57 0.04802 0.02759 0.000001000.00000 135 D58 0.03494 0.03499 0.000001000.00000 136 D59 0.05639 -0.02220 0.000001000.00000 137 D60 0.05789 0.00119 0.000001000.00000 138 D61 0.04481 0.00859 0.000001000.00000 139 D62 0.04642 -0.01467 0.000001000.00000 140 D63 0.04792 0.00872 0.000001000.00000 141 D64 0.03485 0.01612 0.000001000.00000 142 D65 0.03454 -0.01809 0.000001000.00000 143 D66 -0.05557 0.03641 0.000001000.00000 144 D67 -0.03984 -0.00925 0.000001000.00000 145 D68 -0.18588 0.08929 0.000001000.00000 146 D69 -0.04968 0.07568 0.000001000.00000 147 D70 -0.03395 0.03002 0.000001000.00000 148 D71 -0.17999 0.12856 0.000001000.00000 149 D72 0.04119 0.03856 0.000001000.00000 150 D73 0.03602 0.00353 0.000001000.00000 151 D74 0.01835 0.00206 0.000001000.00000 152 D75 0.05747 -0.10311 0.000001000.00000 153 D76 -0.12616 0.03586 0.000001000.00000 154 D77 -0.01849 0.08406 0.000001000.00000 155 D78 0.02064 -0.02111 0.000001000.00000 156 D79 -0.16300 0.11786 0.000001000.00000 157 D80 0.11947 -0.02759 0.000001000.00000 158 D81 0.15859 -0.13277 0.000001000.00000 159 D82 -0.02505 0.00621 0.000001000.00000 160 D83 0.09575 -0.12335 0.000001000.00000 161 D84 -0.05974 -0.00537 0.000001000.00000 162 D85 0.04317 -0.00992 0.000001000.00000 163 D86 0.04220 -0.05782 0.000001000.00000 164 D87 0.00593 0.04269 0.000001000.00000 165 D88 0.00496 -0.00520 0.000001000.00000 166 D89 0.18924 -0.08152 0.000001000.00000 167 D90 0.18827 -0.12942 0.000001000.00000 168 D91 -0.03046 -0.04984 0.000001000.00000 169 D92 -0.02957 -0.00736 0.000001000.00000 RFO step: Lambda0=1.555770238D-05 Lambda=-2.23267798D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.04181774 RMS(Int)= 0.00248694 Iteration 2 RMS(Cart)= 0.00215090 RMS(Int)= 0.00061979 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00061977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61866 0.00273 0.00000 0.01608 0.01616 2.63482 R2 2.05441 0.00017 0.00000 0.00169 0.00169 2.05611 R3 2.86538 -0.00029 0.00000 0.00093 0.00103 2.86641 R4 4.37981 0.00046 0.00000 -0.06052 -0.06121 4.31860 R5 2.62753 0.00217 0.00000 0.00588 0.00566 2.63319 R6 2.05534 0.00009 0.00000 -0.00055 -0.00055 2.05479 R7 2.87526 -0.00206 0.00000 -0.01494 -0.01560 2.85966 R8 4.15267 0.00079 0.00000 0.08659 0.08732 4.23999 R9 2.65348 -0.00005 0.00000 -0.00477 -0.00490 2.64858 R10 2.05342 0.00000 0.00000 -0.00057 -0.00057 2.05285 R11 2.05390 -0.00004 0.00000 -0.00024 -0.00024 2.05366 R12 2.07277 -0.00128 0.00000 -0.00480 -0.00438 2.06838 R13 2.07386 -0.00008 0.00000 0.00138 0.00138 2.07524 R14 2.93707 0.00248 0.00000 0.00994 0.01039 2.94746 R15 4.38320 0.00063 0.00000 0.23120 0.23159 4.61478 R16 2.07547 -0.00002 0.00000 -0.00127 -0.00127 2.07420 R17 2.06969 0.00019 0.00000 0.00069 0.00069 2.07038 R18 2.80935 -0.00202 0.00000 -0.01730 -0.01704 2.79231 R19 2.63910 0.00186 0.00000 0.00726 0.00722 2.64632 R20 2.27023 -0.00057 0.00000 0.00112 0.00112 2.27135 R21 2.60822 0.01026 0.00000 0.04298 0.04287 2.65110 R22 2.06287 -0.00585 0.00000 -0.02528 -0.02573 2.03714 R23 2.78734 0.00062 0.00000 0.00836 0.00823 2.79557 R24 2.04267 -0.00022 0.00000 0.00012 0.00012 2.04279 R25 2.65274 0.00044 0.00000 -0.00521 -0.00552 2.64721 R26 2.27325 -0.00188 0.00000 -0.00284 -0.00284 2.27041 A1 2.08579 -0.00014 0.00000 -0.01613 -0.01648 2.06931 A2 2.10841 -0.00078 0.00000 0.00029 0.00006 2.10847 A3 1.69042 0.00071 0.00000 0.02656 0.02733 1.71776 A4 2.03031 0.00068 0.00000 0.00642 0.00677 2.03708 A5 1.72830 -0.00052 0.00000 0.00251 0.00275 1.73106 A6 1.61367 0.00046 0.00000 -0.00320 -0.00445 1.60921 A7 2.07585 -0.00018 0.00000 0.00075 0.00067 2.07652 A8 2.07358 -0.00088 0.00000 -0.01585 -0.01568 2.05791 A9 1.76350 0.00030 0.00000 -0.01714 -0.01668 1.74682 A10 2.02879 0.00102 0.00000 0.01713 0.01715 2.04594 A11 1.71762 -0.00010 0.00000 -0.00426 -0.00384 1.71378 A12 1.65930 -0.00009 0.00000 0.01843 0.01708 1.67638 A13 2.06299 0.00052 0.00000 0.00028 -0.00040 2.06259 A14 2.10405 -0.00050 0.00000 -0.00404 -0.00371 2.10034 A15 2.09059 0.00000 0.00000 0.00520 0.00558 2.09617 A16 2.07194 0.00024 0.00000 0.00151 0.00116 2.07309 A17 2.08916 0.00027 0.00000 0.00196 0.00209 2.09125 A18 2.09262 -0.00041 0.00000 -0.00195 -0.00173 2.09089 A19 1.93141 -0.00074 0.00000 0.00876 0.00751 1.93892 A20 1.86964 -0.00056 0.00000 -0.02178 -0.02063 1.84902 A21 1.95711 0.00135 0.00000 0.01197 0.01066 1.96777 A22 1.85408 0.00029 0.00000 -0.00173 -0.00201 1.85207 A23 1.93254 0.00023 0.00000 0.01063 0.01218 1.94472 A24 1.91508 -0.00067 0.00000 -0.00999 -0.01028 1.90480 A25 1.72875 -0.00016 0.00000 -0.08042 -0.08038 1.64838 A26 1.97306 -0.00041 0.00000 -0.01596 -0.01688 1.95618 A27 1.87564 0.00006 0.00000 0.01623 0.01675 1.89239 A28 1.91857 0.00020 0.00000 0.00068 0.00065 1.91922 A29 1.91077 -0.00008 0.00000 0.00285 0.00309 1.91386 A30 1.94053 0.00037 0.00000 -0.00106 -0.00074 1.93980 A31 1.83929 -0.00013 0.00000 -0.00101 -0.00118 1.83811 A32 1.87142 0.00030 0.00000 0.00459 0.00489 1.87631 A33 2.28238 -0.00067 0.00000 -0.00296 -0.00316 2.27922 A34 2.12927 0.00037 0.00000 -0.00142 -0.00162 2.12765 A35 1.71892 -0.00011 0.00000 -0.03876 -0.03853 1.68040 A36 1.90445 -0.00044 0.00000 -0.01842 -0.01826 1.88619 A37 1.59605 0.00000 0.00000 -0.03096 -0.03018 1.56588 A38 1.87359 -0.00115 0.00000 0.00021 -0.00095 1.87264 A39 2.07127 0.00123 0.00000 0.03837 0.03745 2.10872 A40 2.19638 0.00031 0.00000 0.01206 0.00945 2.20583 A41 1.83938 -0.00116 0.00000 0.00875 0.00819 1.84757 A42 1.75187 0.00038 0.00000 -0.00588 -0.00544 1.74643 A43 1.49702 0.00113 0.00000 0.05199 0.05208 1.54910 A44 1.88348 -0.00044 0.00000 -0.00810 -0.00795 1.87553 A45 2.21930 0.00048 0.00000 0.00032 -0.00123 2.21807 A46 2.10834 -0.00021 0.00000 -0.01658 -0.01723 2.09111 A47 1.87587 -0.00096 0.00000 -0.00084 -0.00119 1.87469 A48 2.28541 0.00053 0.00000 -0.00300 -0.00292 2.28249 A49 2.12190 0.00044 0.00000 0.00390 0.00398 2.12588 A50 1.90280 0.00236 0.00000 0.00725 0.00696 1.90976 A51 1.83098 0.00029 0.00000 0.02725 0.02557 1.85655 D1 -2.95063 -0.00031 0.00000 0.00038 0.00026 -2.95037 D2 -0.06765 0.00002 0.00000 0.00660 0.00664 -0.06101 D3 0.56540 0.00030 0.00000 0.02796 0.02712 0.59252 D4 -2.83480 0.00062 0.00000 0.03418 0.03350 -2.80130 D5 -1.12761 -0.00053 0.00000 0.01533 0.01547 -1.11215 D6 1.75537 -0.00020 0.00000 0.02155 0.02185 1.77722 D7 -0.47246 -0.00028 0.00000 0.04759 0.04771 -0.42475 D8 1.63792 -0.00060 0.00000 0.05235 0.05236 1.69028 D9 -2.65215 -0.00062 0.00000 0.06025 0.06044 -2.59171 D10 3.03221 0.00046 0.00000 0.07893 0.07883 3.11105 D11 -1.14059 0.00015 0.00000 0.08369 0.08348 -1.05711 D12 0.85252 0.00012 0.00000 0.09159 0.09156 0.94409 D13 1.26373 0.00072 0.00000 0.07683 0.07707 1.34081 D14 -2.90907 0.00040 0.00000 0.08159 0.08173 -2.82735 D15 -0.91596 0.00038 0.00000 0.08949 0.08981 -0.82615 D16 1.06514 -0.00054 0.00000 -0.00763 -0.00752 1.05762 D17 -0.88978 0.00015 0.00000 0.00061 0.00061 -0.88918 D18 -2.99394 0.00016 0.00000 0.00882 0.00900 -2.98494 D19 -3.09878 -0.00063 0.00000 -0.01691 -0.01669 -3.11547 D20 1.22949 0.00006 0.00000 -0.00867 -0.00856 1.22092 D21 -0.87467 0.00007 0.00000 -0.00047 -0.00018 -0.87484 D22 -1.05415 0.00009 0.00000 -0.01068 -0.01033 -1.06448 D23 -3.00907 0.00078 0.00000 -0.00243 -0.00220 -3.01127 D24 1.16996 0.00079 0.00000 0.00577 0.00619 1.17615 D25 2.97821 0.00041 0.00000 0.00486 0.00546 2.98366 D26 0.07802 0.00029 0.00000 -0.00252 -0.00223 0.07580 D27 -0.65697 0.00061 0.00000 0.01410 0.01489 -0.64208 D28 2.72603 0.00050 0.00000 0.00671 0.00721 2.73324 D29 1.12548 0.00040 0.00000 0.02053 0.02028 1.14576 D30 -1.77470 0.00029 0.00000 0.01315 0.01260 -1.76210 D31 2.85176 0.00026 0.00000 0.09151 0.09216 2.94392 D32 -1.41751 -0.00010 0.00000 0.08174 0.08203 -1.33549 D33 0.68450 -0.00048 0.00000 0.06234 0.06225 0.74675 D34 -0.77039 0.00014 0.00000 0.09628 0.09707 -0.67332 D35 1.24352 -0.00021 0.00000 0.08650 0.08694 1.33045 D36 -2.93765 -0.00060 0.00000 0.06710 0.06716 -2.87049 D37 1.00942 0.00017 0.00000 0.10443 0.10543 1.11485 D38 3.02333 -0.00018 0.00000 0.09465 0.09530 3.11863 D39 -1.15784 -0.00056 0.00000 0.07526 0.07552 -1.08232 D40 1.05421 -0.00124 0.00000 -0.02876 -0.02845 1.02576 D41 -0.89647 0.00020 0.00000 -0.00670 -0.00667 -0.90314 D42 3.13603 0.00000 0.00000 0.00018 0.00143 3.13746 D43 -1.07189 -0.00111 0.00000 -0.02312 -0.02319 -1.09508 D44 -3.02257 0.00033 0.00000 -0.00107 -0.00141 -3.02398 D45 1.00993 0.00013 0.00000 0.00582 0.00669 1.01662 D46 -3.12276 -0.00211 0.00000 -0.04387 -0.04381 3.11662 D47 1.20974 -0.00067 0.00000 -0.02182 -0.02203 1.18771 D48 -1.04094 -0.00087 0.00000 -0.01494 -0.01393 -1.05487 D49 0.01541 -0.00037 0.00000 -0.05387 -0.05405 -0.03864 D50 -2.86705 -0.00081 0.00000 -0.06070 -0.06101 -2.92806 D51 2.91751 -0.00033 0.00000 -0.04786 -0.04771 2.86980 D52 0.03505 -0.00077 0.00000 -0.05469 -0.05467 -0.01962 D53 -0.66652 -0.00075 0.00000 -0.07306 -0.07033 -0.73684 D54 -2.69013 0.00012 0.00000 -0.05077 -0.04859 -2.73872 D55 1.51473 0.00062 0.00000 -0.04353 -0.04165 1.47308 D56 -0.12774 0.00019 0.00000 -0.08484 -0.08491 -0.21265 D57 -2.21807 0.00044 0.00000 -0.09699 -0.09720 -2.31527 D58 2.03999 0.00044 0.00000 -0.09686 -0.09719 1.94280 D59 -2.29436 -0.00001 0.00000 -0.11300 -0.11233 -2.40669 D60 1.89849 0.00024 0.00000 -0.12514 -0.12461 1.77388 D61 -0.12664 0.00024 0.00000 -0.12501 -0.12461 -0.25124 D62 1.94771 -0.00009 0.00000 -0.11113 -0.11079 1.83693 D63 -0.14262 0.00015 0.00000 -0.12328 -0.12307 -0.26569 D64 -2.16774 0.00015 0.00000 -0.12315 -0.12307 -2.29081 D65 -0.20006 0.00003 0.00000 0.05627 0.05541 -0.14464 D66 -1.81409 -0.00005 0.00000 -0.00119 -0.00172 -1.81581 D67 0.16116 -0.00091 0.00000 -0.03682 -0.03673 0.12443 D68 2.78735 -0.00025 0.00000 0.04858 0.04930 2.83665 D69 1.31120 0.00026 0.00000 0.01409 0.01350 1.32470 D70 -2.99673 -0.00060 0.00000 -0.02155 -0.02151 -3.01824 D71 -0.37054 0.00007 0.00000 0.06385 0.06452 -0.30602 D72 -0.17960 0.00017 0.00000 0.00688 0.00700 -0.17261 D73 2.97654 -0.00010 0.00000 -0.00674 -0.00660 2.96995 D74 -0.09395 0.00012 0.00000 0.00297 0.00295 -0.09100 D75 1.76615 -0.00011 0.00000 -0.00304 -0.00280 1.76335 D76 -1.77764 -0.00062 0.00000 -0.07201 -0.07171 -1.84935 D77 -1.94014 0.00095 0.00000 0.05483 0.05438 -1.88576 D78 -0.08004 0.00072 0.00000 0.04882 0.04863 -0.03141 D79 2.65935 0.00021 0.00000 -0.02014 -0.02027 2.63908 D80 1.76414 -0.00008 0.00000 -0.04800 -0.04816 1.71598 D81 -2.65895 -0.00030 0.00000 -0.05401 -0.05391 -2.71286 D82 0.08045 -0.00082 0.00000 -0.12297 -0.12281 -0.04237 D83 2.34172 -0.00014 0.00000 -0.08806 -0.08920 2.25252 D84 -1.41906 0.00028 0.00000 0.01323 0.01361 -1.40544 D85 1.89300 -0.00168 0.00000 -0.04028 -0.04026 1.85274 D86 -1.25184 -0.00103 0.00000 -0.01947 -0.01951 -1.27135 D87 -0.02760 -0.00043 0.00000 -0.04492 -0.04455 -0.07215 D88 3.11075 0.00022 0.00000 -0.02412 -0.02381 3.08694 D89 -2.79750 -0.00015 0.00000 0.01432 0.01421 -2.78329 D90 0.34085 0.00050 0.00000 0.03513 0.03496 0.37581 D91 0.13164 -0.00002 0.00000 0.02129 0.02143 0.15308 D92 -3.00707 -0.00060 0.00000 0.00286 0.00296 -3.00411 Item Value Threshold Converged? Maximum Force 0.010263 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.227935 0.001800 NO RMS Displacement 0.042239 0.001200 NO Predicted change in Energy=-1.443514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435513 1.378628 0.113433 2 6 0 -1.305332 -1.339027 0.352349 3 6 0 -1.088870 -0.564236 1.490098 4 6 0 -1.180090 0.829123 1.369156 5 1 0 -1.327585 2.453571 -0.015748 6 1 0 -1.093716 -2.404817 0.392747 7 1 0 -0.648612 -1.006267 2.379412 8 1 0 -0.825777 1.465574 2.175641 9 6 0 -2.364612 -0.880162 -0.626091 10 1 0 -2.307309 -1.444688 -1.562066 11 1 0 -3.329190 -1.141691 -0.170937 12 6 0 -2.321309 0.657394 -0.884555 13 1 0 -3.334796 1.072605 -0.812374 14 1 0 -1.990521 0.877302 -1.905610 15 6 0 1.491136 -1.123828 0.076075 16 6 0 0.453343 -0.710791 -0.891275 17 6 0 0.468804 0.690940 -0.946415 18 6 0 1.486236 1.161923 0.018723 19 8 0 1.980414 0.035931 0.689763 20 1 0 0.131239 -1.378052 -1.674288 21 1 0 0.197240 1.313250 -1.787569 22 8 0 1.907496 -2.215599 0.357787 23 8 0 1.874496 2.270524 0.271191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731241 0.000000 3 C 2.406260 1.393424 0.000000 4 C 1.394287 2.398011 1.401570 0.000000 5 H 1.088044 3.810485 3.381082 2.139754 0.000000 6 H 3.809107 1.087346 2.142882 3.379232 4.881137 7 H 3.382543 2.156617 1.086323 2.161422 4.262427 8 H 2.152217 3.379372 2.158545 1.086750 2.455633 9 C 2.551912 1.513267 2.491101 2.881972 3.544252 10 H 3.396827 2.163355 3.402278 3.877229 4.306667 11 H 3.165263 2.099707 2.848074 3.297671 4.117817 12 C 1.516837 2.558875 2.941134 2.532013 2.229028 13 H 2.134958 3.360249 3.608990 3.075893 2.563314 14 H 2.153113 3.237279 3.797610 3.373902 2.548664 15 C 3.850838 2.818310 2.994835 3.552679 4.555371 16 C 2.990466 2.243707 2.840923 3.185748 3.735163 17 C 2.285304 2.992510 3.152525 2.846017 2.683286 18 C 2.931304 3.762833 3.431580 3.007277 3.096309 19 O 3.715312 3.577776 3.228194 3.328590 4.157594 20 H 3.640047 2.484455 3.487736 3.981678 4.422698 21 H 2.506784 3.724452 3.990255 3.477978 2.600919 22 O 4.914660 3.330266 3.603795 4.452683 5.692665 23 O 3.431694 4.811107 4.278217 3.551571 3.220118 6 7 8 9 10 6 H 0.000000 7 H 2.470000 0.000000 8 H 4.269711 2.486545 0.000000 9 C 2.231094 3.463179 3.964870 0.000000 10 H 2.493180 4.298690 4.963367 1.094542 0.000000 11 H 2.628796 3.702448 4.309448 1.098168 1.752509 12 C 3.537743 4.027303 3.500653 1.559730 2.208612 13 H 4.308970 4.660987 3.921458 2.188437 2.820377 14 H 4.105973 4.869289 4.284775 2.205854 2.368547 15 C 2.902185 3.146062 4.059713 3.926730 4.149053 16 C 2.629036 3.463959 3.972240 2.835469 2.934240 17 C 3.717330 3.897468 3.467453 3.255644 3.556225 18 C 4.417883 3.851166 3.176460 4.406237 4.866651 19 O 3.936464 3.294369 3.482301 4.631409 5.064339 20 H 2.612929 4.144741 4.880988 2.752432 2.442038 21 H 4.499374 4.843486 4.095949 3.566956 3.732270 22 O 3.007374 3.476081 4.932181 4.582828 4.695180 23 O 5.539303 4.641986 3.400933 5.357423 5.886520 11 12 13 14 15 11 H 0.000000 12 C 2.182151 0.000000 13 H 2.305337 1.097618 0.000000 14 H 2.979507 1.095597 1.743669 0.000000 15 C 4.826684 4.316283 5.376177 4.478117 0.000000 16 C 3.874548 3.093650 4.187687 3.085998 1.477626 17 C 4.287734 2.791000 3.825050 2.646330 2.320352 18 C 5.341436 3.945612 4.892959 3.983956 2.286476 19 O 5.506314 4.622717 5.619837 4.817903 1.400374 20 H 3.780278 3.283551 4.331514 3.105156 2.231081 21 H 4.590854 2.754754 3.672083 2.233894 3.329667 22 O 5.371751 5.261207 6.297871 5.466584 1.201949 23 O 6.238352 4.641413 5.453975 4.649504 3.421500 16 17 18 19 20 16 C 0.000000 17 C 1.402901 0.000000 18 C 2.324225 1.479353 0.000000 19 O 2.321470 2.321870 1.400845 0.000000 20 H 1.078006 2.219117 3.339727 3.317760 0.000000 21 H 2.228379 1.080998 2.224208 3.308841 2.694493 22 O 2.437040 3.495533 3.420539 2.277041 2.825934 23 O 3.501320 2.440004 1.201450 2.275924 4.487309 21 22 23 21 H 0.000000 22 O 4.469933 0.000000 23 O 2.822774 4.487081 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 -1.370890 -1.379916 -0.220719 2 6 0 -1.252686 1.344811 -0.367571 3 6 0 -0.902065 0.606115 -1.495854 4 6 0 -0.986824 -0.791084 -1.424798 5 1 0 -1.263008 -2.456987 -0.110631 6 1 0 -1.052599 2.413510 -0.354537 7 1 0 -0.373018 1.078720 -2.318565 8 1 0 -0.537445 -1.399779 -2.204909 9 6 0 -2.406506 0.846204 0.475084 10 1 0 -2.460010 1.383565 1.427136 11 1 0 -3.318830 1.110759 -0.075958 12 6 0 -2.370671 -0.697736 0.693537 13 1 0 -3.364312 -1.121360 0.498634 14 1 0 -2.150909 -0.944029 1.738227 15 6 0 1.499284 1.151224 0.208674 16 6 0 0.367406 0.698977 1.043961 17 6 0 0.396008 -0.703527 1.061148 18 6 0 1.519569 -1.135149 0.201034 19 8 0 2.068848 0.015243 -0.379705 20 1 0 -0.047811 1.339498 1.805161 21 1 0 0.042385 -1.353120 1.849523 22 8 0 1.928978 2.255150 0.005219 23 8 0 1.948400 -2.231679 -0.038146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224645 0.8475810 0.6469224 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2573529664 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.47D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.008153 0.000361 -0.013538 Ang= -1.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682526411 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001734957 -0.000542757 0.000157305 2 6 0.000569881 0.000528436 0.001803188 3 6 -0.000061030 -0.000716505 -0.000601215 4 6 -0.000676924 0.000722538 -0.000897930 5 1 -0.000229089 -0.000330706 -0.000343640 6 1 -0.000388918 -0.000045580 -0.000117366 7 1 0.000411897 0.000327056 0.000167741 8 1 0.000204016 0.000098120 -0.000222908 9 6 -0.001187499 0.001609289 -0.000502471 10 1 0.000268515 0.000618504 -0.000574796 11 1 -0.000578249 0.000032106 -0.000984012 12 6 0.000857525 -0.001947547 0.000129266 13 1 -0.000111512 -0.000438187 0.001351895 14 1 -0.000806271 -0.000055913 -0.000110144 15 6 0.001221906 -0.000362052 -0.000744271 16 6 -0.001338163 0.009069820 0.001822040 17 6 -0.000100710 -0.005310067 0.001503459 18 6 -0.001295255 -0.001479791 -0.000046932 19 8 0.000398719 -0.000327595 0.000162481 20 1 0.001078610 -0.001855912 -0.002368895 21 1 -0.000322983 -0.000289614 -0.000272850 22 8 -0.000268162 0.000378795 0.000816791 23 8 0.000618740 0.000317561 -0.000126738 ------------------------------------------------------------------- Cartesian Forces: Max 0.009069820 RMS 0.001524347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005543539 RMS 0.000635839 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03030 0.00013 0.00202 0.00616 0.00959 Eigenvalues --- 0.01323 0.01437 0.01583 0.01750 0.02284 Eigenvalues --- 0.02340 0.02556 0.02712 0.02980 0.03421 Eigenvalues --- 0.03577 0.03736 0.03957 0.04052 0.04297 Eigenvalues --- 0.04473 0.04826 0.05251 0.05777 0.06409 Eigenvalues --- 0.06588 0.06806 0.07302 0.08219 0.08759 Eigenvalues --- 0.10082 0.10598 0.11930 0.12329 0.13414 Eigenvalues --- 0.14296 0.16653 0.17826 0.19729 0.21412 Eigenvalues --- 0.21636 0.22770 0.23426 0.26597 0.27943 Eigenvalues --- 0.28790 0.30945 0.31993 0.32477 0.33093 Eigenvalues --- 0.33415 0.33885 0.34099 0.34278 0.34769 Eigenvalues --- 0.34907 0.36308 0.36450 0.39609 0.45661 Eigenvalues --- 0.52734 0.92968 0.944431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D4 R15 D81 1 0.59741 0.51513 -0.14115 0.13700 -0.13086 D71 D90 D83 D3 D28 1 0.13038 -0.12832 -0.12465 -0.12403 0.12030 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04931 -0.08840 0.00026 -0.03030 2 R2 0.00210 0.00034 -0.00084 0.00013 3 R3 0.02038 -0.00537 -0.00005 0.00202 4 R4 -0.43591 0.59741 0.00101 0.00616 5 R5 0.05318 -0.07982 0.00146 0.00959 6 R6 0.00238 0.00064 0.00011 0.01323 7 R7 0.02243 -0.02578 -0.00002 0.01437 8 R8 -0.44961 0.51513 0.00038 0.01583 9 R9 -0.04043 0.07597 0.00048 0.01750 10 R10 -0.00010 0.00040 0.00039 0.02284 11 R11 -0.00028 0.00036 -0.00029 0.02340 12 R12 -0.00016 -0.00137 -0.00017 0.02556 13 R13 -0.00201 0.00048 0.00021 0.02712 14 R14 0.00632 -0.00189 -0.00033 0.02980 15 R15 0.02990 0.13700 -0.00022 0.03421 16 R16 -0.00150 -0.00029 0.00019 0.03577 17 R17 0.00020 0.00166 0.00010 0.03736 18 R18 0.01644 -0.01376 0.00046 0.03957 19 R19 0.00178 0.00836 -0.00028 0.04052 20 R20 -0.00181 -0.00023 0.00047 0.04297 21 R21 0.05989 -0.11902 0.00029 0.04473 22 R22 0.01130 -0.00338 -0.00038 0.04826 23 R23 0.01628 -0.01976 -0.00009 0.05251 24 R24 0.00666 -0.00133 -0.00031 0.05777 25 R25 0.00196 0.01101 -0.00060 0.06409 26 R26 -0.00161 0.00014 -0.00009 0.06588 27 A1 -0.02093 -0.00382 -0.00039 0.06806 28 A2 -0.01773 0.04053 -0.00051 0.07302 29 A3 0.00498 -0.02922 0.00025 0.08219 30 A4 -0.01588 0.00814 -0.00030 0.08759 31 A5 0.04641 -0.01221 -0.00033 0.10082 32 A6 0.08948 -0.07190 0.00034 0.10598 33 A7 -0.02545 0.00569 -0.00002 0.11930 34 A8 -0.02053 0.04051 0.00004 0.12329 35 A9 0.01342 -0.01540 0.00071 0.13414 36 A10 -0.01091 0.00815 0.00082 0.14296 37 A11 0.03894 -0.04480 0.00047 0.16653 38 A12 0.06831 -0.05440 0.00132 0.17826 39 A13 -0.01536 0.01707 0.00050 0.19729 40 A14 0.00543 0.00457 -0.00081 0.21412 41 A15 0.01910 -0.02516 -0.00003 0.21636 42 A16 -0.02100 0.00450 -0.00024 0.22770 43 A17 0.01195 0.00676 -0.00286 0.23426 44 A18 0.02085 -0.01465 -0.00168 0.26597 45 A19 0.00199 0.01358 0.00193 0.27943 46 A20 0.00516 -0.01921 0.00001 0.28790 47 A21 -0.01232 0.01593 -0.00084 0.30945 48 A22 0.00697 0.00150 -0.00229 0.31993 49 A23 -0.00763 -0.00654 0.00147 0.32477 50 A24 0.00799 -0.00731 0.00352 0.33093 51 A25 -0.03176 0.07387 -0.00367 0.33415 52 A26 -0.01847 0.00653 0.00032 0.33885 53 A27 0.00491 -0.01590 0.00004 0.34099 54 A28 0.00018 0.01200 -0.00090 0.34278 55 A29 0.00245 -0.00996 -0.00130 0.34769 56 A30 0.00702 0.01231 0.00024 0.34907 57 A31 0.00548 -0.00671 0.00020 0.36308 58 A32 0.00602 -0.01021 0.00019 0.36450 59 A33 -0.00602 0.00198 0.00122 0.39609 60 A34 0.00001 0.00827 -0.00051 0.45661 61 A35 0.03992 -0.07106 -0.00197 0.52734 62 A36 0.00726 -0.01824 -0.00054 0.92968 63 A37 0.09861 -0.01469 0.00001 0.94443 64 A38 -0.00748 0.00974 0.000001000.00000 65 A39 -0.00689 0.02270 0.000001000.00000 66 A40 -0.05510 0.01431 0.000001000.00000 67 A41 0.02429 -0.02171 0.000001000.00000 68 A42 0.02757 -0.10054 0.000001000.00000 69 A43 0.09759 -0.01226 0.000001000.00000 70 A44 -0.01036 0.04057 0.000001000.00000 71 A45 -0.05892 0.00140 0.000001000.00000 72 A46 -0.00349 0.01728 0.000001000.00000 73 A47 0.00686 -0.02642 0.000001000.00000 74 A48 -0.00706 0.01021 0.000001000.00000 75 A49 0.00028 0.01695 0.000001000.00000 76 A50 0.01215 -0.00633 0.000001000.00000 77 A51 -0.09119 0.00453 0.000001000.00000 78 D1 -0.04052 0.00337 0.000001000.00000 79 D2 0.01474 -0.01376 0.000001000.00000 80 D3 0.11606 -0.12403 0.000001000.00000 81 D4 0.17131 -0.14115 0.000001000.00000 82 D5 0.01084 -0.02985 0.000001000.00000 83 D6 0.06610 -0.04697 0.000001000.00000 84 D7 -0.15214 0.10724 0.000001000.00000 85 D8 -0.15749 0.08818 0.000001000.00000 86 D9 -0.14816 0.07781 0.000001000.00000 87 D10 0.00277 -0.01508 0.000001000.00000 88 D11 -0.00258 -0.03415 0.000001000.00000 89 D12 0.00675 -0.04451 0.000001000.00000 90 D13 -0.09401 0.03503 0.000001000.00000 91 D14 -0.09935 0.01596 0.000001000.00000 92 D15 -0.09003 0.00560 0.000001000.00000 93 D16 -0.00812 0.01592 0.000001000.00000 94 D17 -0.01461 0.01631 0.000001000.00000 95 D18 -0.03198 0.00888 0.000001000.00000 96 D19 -0.01618 0.00054 0.000001000.00000 97 D20 -0.02268 0.00093 0.000001000.00000 98 D21 -0.04005 -0.00650 0.000001000.00000 99 D22 -0.00838 -0.00725 0.000001000.00000 100 D23 -0.01487 -0.00686 0.000001000.00000 101 D24 -0.03224 -0.01429 0.000001000.00000 102 D25 0.02510 -0.02148 0.000001000.00000 103 D26 -0.02123 -0.00128 0.000001000.00000 104 D27 -0.10273 0.10010 0.000001000.00000 105 D28 -0.14905 0.12030 0.000001000.00000 106 D29 -0.02110 0.03958 0.000001000.00000 107 D30 -0.06743 0.05978 0.000001000.00000 108 D31 0.03575 -0.08775 0.000001000.00000 109 D32 0.04783 -0.08997 0.000001000.00000 110 D33 0.05396 -0.10225 0.000001000.00000 111 D34 -0.09382 0.03080 0.000001000.00000 112 D35 -0.08174 0.02857 0.000001000.00000 113 D36 -0.07561 0.01629 0.000001000.00000 114 D37 -0.01402 -0.04868 0.000001000.00000 115 D38 -0.00194 -0.05091 0.000001000.00000 116 D39 0.00419 -0.06319 0.000001000.00000 117 D40 -0.02064 -0.01867 0.000001000.00000 118 D41 -0.02986 0.00288 0.000001000.00000 119 D42 -0.01281 -0.00192 0.000001000.00000 120 D43 -0.00913 -0.00707 0.000001000.00000 121 D44 -0.01835 0.01448 0.000001000.00000 122 D45 -0.00130 0.00967 0.000001000.00000 123 D46 -0.02084 0.00556 0.000001000.00000 124 D47 -0.03006 0.02711 0.000001000.00000 125 D48 -0.01301 0.02231 0.000001000.00000 126 D49 0.02038 0.01118 0.000001000.00000 127 D50 -0.03355 0.02515 0.000001000.00000 128 D51 0.06471 -0.00487 0.000001000.00000 129 D52 0.01078 0.00909 0.000001000.00000 130 D53 0.08124 -0.05197 0.000001000.00000 131 D54 0.07028 -0.03686 0.000001000.00000 132 D55 0.06059 -0.02540 0.000001000.00000 133 D56 0.06558 -0.00179 0.000001000.00000 134 D57 0.06978 0.02078 0.000001000.00000 135 D58 0.05749 0.02778 0.000001000.00000 136 D59 0.07868 -0.02725 0.000001000.00000 137 D60 0.08288 -0.00468 0.000001000.00000 138 D61 0.07059 0.00232 0.000001000.00000 139 D62 0.06971 -0.02074 0.000001000.00000 140 D63 0.07392 0.00182 0.000001000.00000 141 D64 0.06163 0.00882 0.000001000.00000 142 D65 0.02127 -0.01723 0.000001000.00000 143 D66 -0.05106 0.03515 0.000001000.00000 144 D67 -0.03001 -0.00887 0.000001000.00000 145 D68 -0.18990 0.09202 0.000001000.00000 146 D69 -0.04847 0.07352 0.000001000.00000 147 D70 -0.02742 0.02950 0.000001000.00000 148 D71 -0.18731 0.13038 0.000001000.00000 149 D72 0.03827 0.03781 0.000001000.00000 150 D73 0.03596 0.00350 0.000001000.00000 151 D74 0.01709 0.00234 0.000001000.00000 152 D75 0.05385 -0.10321 0.000001000.00000 153 D76 -0.10684 0.03587 0.000001000.00000 154 D77 -0.02757 0.08539 0.000001000.00000 155 D78 0.00919 -0.02017 0.000001000.00000 156 D79 -0.15150 0.11891 0.000001000.00000 157 D80 0.12742 -0.02531 0.000001000.00000 158 D81 0.16419 -0.13086 0.000001000.00000 159 D82 0.00350 0.00821 0.000001000.00000 160 D83 0.11180 -0.12465 0.000001000.00000 161 D84 -0.06474 -0.00382 0.000001000.00000 162 D85 0.04931 -0.00947 0.000001000.00000 163 D86 0.04386 -0.05863 0.000001000.00000 164 D87 0.01490 0.04215 0.000001000.00000 165 D88 0.00944 -0.00701 0.000001000.00000 166 D89 0.17929 -0.07916 0.000001000.00000 167 D90 0.17384 -0.12832 0.000001000.00000 168 D91 -0.03286 -0.05064 0.000001000.00000 169 D92 -0.02810 -0.00686 0.000001000.00000 RFO step: Lambda0=2.235960043D-06 Lambda=-1.16302256D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05026488 RMS(Int)= 0.00195090 Iteration 2 RMS(Cart)= 0.00228919 RMS(Int)= 0.00056513 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00056513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63482 -0.00143 0.00000 -0.00193 -0.00167 2.63315 R2 2.05611 -0.00031 0.00000 -0.00052 -0.00052 2.05558 R3 2.86641 -0.00032 0.00000 -0.00158 -0.00150 2.86491 R4 4.31860 -0.00079 0.00000 -0.03848 -0.03876 4.27983 R5 2.63319 -0.00060 0.00000 -0.00374 -0.00368 2.62951 R6 2.05479 -0.00003 0.00000 0.00005 0.00005 2.05484 R7 2.85966 0.00118 0.00000 0.00012 -0.00048 2.85918 R8 4.23999 0.00007 0.00000 0.05010 0.05024 4.29023 R9 2.64858 -0.00011 0.00000 0.00070 0.00103 2.64961 R10 2.05285 0.00018 0.00000 0.00052 0.00052 2.05337 R11 2.05366 -0.00004 0.00000 -0.00019 -0.00019 2.05347 R12 2.06838 0.00035 0.00000 -0.00018 0.00025 2.06863 R13 2.07524 0.00009 0.00000 -0.00015 -0.00015 2.07508 R14 2.94746 -0.00281 0.00000 -0.00144 -0.00147 2.94599 R15 4.61478 0.00065 0.00000 -0.12415 -0.12384 4.49094 R16 2.07420 0.00003 0.00000 0.00049 0.00049 2.07469 R17 2.07038 -0.00016 0.00000 -0.00044 -0.00044 2.06994 R18 2.79231 0.00102 0.00000 0.00080 0.00076 2.79307 R19 2.64632 -0.00102 0.00000 0.00183 0.00199 2.64832 R20 2.27135 -0.00025 0.00000 -0.00019 -0.00019 2.27116 R21 2.65110 -0.00554 0.00000 -0.00866 -0.00916 2.64194 R22 2.03714 0.00262 0.00000 0.00338 0.00291 2.04004 R23 2.79557 -0.00026 0.00000 0.00178 0.00170 2.79727 R24 2.04279 0.00013 0.00000 0.00106 0.00106 2.04385 R25 2.64721 -0.00050 0.00000 -0.00235 -0.00219 2.64502 R26 2.27041 0.00047 0.00000 0.00049 0.00049 2.27090 A1 2.06931 0.00001 0.00000 0.00504 0.00496 2.07428 A2 2.10847 0.00019 0.00000 -0.01303 -0.01389 2.09458 A3 1.71776 -0.00030 0.00000 0.00414 0.00483 1.72259 A4 2.03708 -0.00024 0.00000 -0.00346 -0.00293 2.03416 A5 1.73106 0.00023 0.00000 -0.00842 -0.00826 1.72279 A6 1.60921 0.00017 0.00000 0.03294 0.03212 1.64133 A7 2.07652 0.00006 0.00000 -0.00131 -0.00128 2.07524 A8 2.05791 0.00040 0.00000 0.02224 0.02149 2.07940 A9 1.74682 -0.00051 0.00000 -0.01610 -0.01550 1.73132 A10 2.04594 -0.00034 0.00000 -0.00553 -0.00535 2.04059 A11 1.71378 0.00028 0.00000 0.00606 0.00649 1.72027 A12 1.67638 -0.00003 0.00000 -0.02254 -0.02340 1.65298 A13 2.06259 -0.00050 0.00000 0.00594 0.00523 2.06782 A14 2.10034 0.00059 0.00000 -0.00396 -0.00362 2.09672 A15 2.09617 -0.00014 0.00000 -0.00421 -0.00383 2.09235 A16 2.07309 -0.00009 0.00000 -0.00379 -0.00426 2.06883 A17 2.09125 -0.00015 0.00000 0.00283 0.00302 2.09427 A18 2.09089 0.00021 0.00000 0.00130 0.00162 2.09250 A19 1.93892 0.00047 0.00000 -0.00777 -0.00779 1.93113 A20 1.84902 0.00039 0.00000 0.01241 0.01346 1.86248 A21 1.96777 -0.00058 0.00000 0.00320 0.00057 1.96834 A22 1.85207 -0.00006 0.00000 -0.00460 -0.00514 1.84693 A23 1.94472 -0.00027 0.00000 -0.00472 -0.00297 1.94176 A24 1.90480 0.00011 0.00000 0.00211 0.00250 1.90730 A25 1.64838 0.00008 0.00000 0.07661 0.07631 1.72469 A26 1.95618 0.00062 0.00000 0.01329 0.01042 1.96660 A27 1.89239 -0.00018 0.00000 -0.01817 -0.01712 1.87527 A28 1.91922 -0.00006 0.00000 0.00476 0.00546 1.92468 A29 1.91386 -0.00031 0.00000 -0.00518 -0.00430 1.90956 A30 1.93980 -0.00040 0.00000 -0.00066 0.00009 1.93989 A31 1.83811 0.00030 0.00000 0.00478 0.00436 1.84247 A32 1.87631 -0.00006 0.00000 -0.00133 -0.00151 1.87480 A33 2.27922 0.00063 0.00000 0.00373 0.00382 2.28303 A34 2.12765 -0.00057 0.00000 -0.00240 -0.00232 2.12533 A35 1.68040 -0.00029 0.00000 0.00595 0.00627 1.68666 A36 1.88619 0.00033 0.00000 -0.01179 -0.01205 1.87414 A37 1.56588 0.00011 0.00000 0.00704 0.00703 1.57291 A38 1.87264 0.00055 0.00000 0.00327 0.00329 1.87594 A39 2.10872 -0.00044 0.00000 -0.00553 -0.00492 2.10380 A40 2.20583 -0.00022 0.00000 0.00128 0.00070 2.20653 A41 1.84757 0.00048 0.00000 0.01643 0.01567 1.86324 A42 1.74643 -0.00022 0.00000 -0.02343 -0.02288 1.72354 A43 1.54910 -0.00011 0.00000 0.01060 0.01076 1.55986 A44 1.87553 0.00024 0.00000 -0.00046 -0.00027 1.87526 A45 2.21807 -0.00049 0.00000 -0.00466 -0.00490 2.21317 A46 2.09111 0.00018 0.00000 0.00209 0.00218 2.09328 A47 1.87469 0.00055 0.00000 0.00054 0.00030 1.87499 A48 2.28249 -0.00008 0.00000 -0.00091 -0.00080 2.28169 A49 2.12588 -0.00047 0.00000 0.00044 0.00055 2.12644 A50 1.90976 -0.00130 0.00000 -0.00059 -0.00057 1.90919 A51 1.85655 -0.00044 0.00000 -0.02638 -0.02853 1.82802 D1 -2.95037 -0.00006 0.00000 -0.01380 -0.01425 -2.96462 D2 -0.06101 -0.00018 0.00000 -0.01215 -0.01236 -0.07336 D3 0.59252 0.00010 0.00000 0.01897 0.01810 0.61062 D4 -2.80130 -0.00002 0.00000 0.02063 0.02000 -2.78131 D5 -1.11215 0.00004 0.00000 -0.01969 -0.01956 -1.13170 D6 1.77722 -0.00008 0.00000 -0.01804 -0.01766 1.75956 D7 -0.42475 -0.00027 0.00000 -0.10287 -0.10276 -0.52750 D8 1.69028 -0.00039 0.00000 -0.11320 -0.11316 1.57712 D9 -2.59171 -0.00016 0.00000 -0.11502 -0.11456 -2.70627 D10 3.11105 -0.00016 0.00000 -0.07260 -0.07294 3.03811 D11 -1.05711 -0.00028 0.00000 -0.08293 -0.08334 -1.14045 D12 0.94409 -0.00005 0.00000 -0.08475 -0.08475 0.85934 D13 1.34081 -0.00048 0.00000 -0.07979 -0.07994 1.26087 D14 -2.82735 -0.00060 0.00000 -0.09012 -0.09034 -2.91769 D15 -0.82615 -0.00037 0.00000 -0.09193 -0.09175 -0.91790 D16 1.05762 0.00043 0.00000 -0.02949 -0.02956 1.02806 D17 -0.88918 0.00011 0.00000 -0.02517 -0.02517 -0.91434 D18 -2.98494 -0.00003 0.00000 -0.02752 -0.02757 -3.01251 D19 -3.11547 0.00042 0.00000 -0.02533 -0.02526 -3.14074 D20 1.22092 0.00010 0.00000 -0.02101 -0.02088 1.20004 D21 -0.87484 -0.00004 0.00000 -0.02336 -0.02328 -0.89812 D22 -1.06448 0.00024 0.00000 -0.02327 -0.02282 -1.08730 D23 -3.01127 -0.00008 0.00000 -0.01895 -0.01844 -3.02971 D24 1.17615 -0.00022 0.00000 -0.02130 -0.02084 1.15531 D25 2.98366 -0.00011 0.00000 -0.01554 -0.01496 2.96870 D26 0.07580 0.00014 0.00000 -0.00433 -0.00410 0.07170 D27 -0.64208 0.00005 0.00000 0.01680 0.01782 -0.62426 D28 2.73324 0.00031 0.00000 0.02800 0.02869 2.76192 D29 1.14576 -0.00015 0.00000 -0.01229 -0.01266 1.13311 D30 -1.76210 0.00010 0.00000 -0.00109 -0.00179 -1.76389 D31 2.94392 -0.00060 0.00000 -0.11490 -0.11468 2.82925 D32 -1.33549 -0.00021 0.00000 -0.11725 -0.11716 -1.45265 D33 0.74675 -0.00016 0.00000 -0.10491 -0.10502 0.64173 D34 -0.67332 -0.00032 0.00000 -0.08214 -0.08159 -0.75491 D35 1.33045 0.00006 0.00000 -0.08449 -0.08408 1.24637 D36 -2.87049 0.00012 0.00000 -0.07215 -0.07194 -2.94243 D37 1.11485 -0.00009 0.00000 -0.08882 -0.08801 1.02684 D38 3.11863 0.00029 0.00000 -0.09117 -0.09050 3.02813 D39 -1.08232 0.00034 0.00000 -0.07883 -0.07836 -1.16068 D40 1.02576 0.00025 0.00000 -0.03287 -0.03269 0.99307 D41 -0.90314 -0.00030 0.00000 -0.03589 -0.03574 -0.93888 D42 3.13746 -0.00019 0.00000 -0.03720 -0.03632 3.10114 D43 -1.09508 0.00024 0.00000 -0.02881 -0.02894 -1.12402 D44 -3.02398 -0.00031 0.00000 -0.03184 -0.03199 -3.05597 D45 1.01662 -0.00020 0.00000 -0.03315 -0.03256 0.98405 D46 3.11662 0.00055 0.00000 -0.01932 -0.01954 3.09708 D47 1.18771 -0.00001 0.00000 -0.02234 -0.02258 1.16513 D48 -1.05487 0.00011 0.00000 -0.02366 -0.02316 -1.07803 D49 -0.03864 -0.00001 0.00000 0.02114 0.02098 -0.01766 D50 -2.92806 0.00017 0.00000 0.01925 0.01888 -2.90918 D51 2.86980 -0.00016 0.00000 0.00999 0.01017 2.87997 D52 -0.01962 0.00002 0.00000 0.00811 0.00807 -0.01155 D53 -0.73684 0.00039 0.00000 0.05213 0.05411 -0.68273 D54 -2.73872 -0.00027 0.00000 0.04389 0.04494 -2.69378 D55 1.47308 -0.00022 0.00000 0.04670 0.04663 1.51971 D56 -0.21265 0.00035 0.00000 0.13647 0.13654 -0.07611 D57 -2.31527 0.00038 0.00000 0.15424 0.15430 -2.16096 D58 1.94280 0.00043 0.00000 0.15192 0.15153 2.09432 D59 -2.40669 0.00039 0.00000 0.14812 0.14884 -2.25785 D60 1.77388 0.00041 0.00000 0.16589 0.16660 1.94048 D61 -0.25124 0.00047 0.00000 0.16357 0.16382 -0.08742 D62 1.83693 0.00055 0.00000 0.15523 0.15534 1.99227 D63 -0.26569 0.00058 0.00000 0.17300 0.17310 -0.09259 D64 -2.29081 0.00063 0.00000 0.17068 0.17032 -2.12048 D65 -0.14464 -0.00034 0.00000 -0.08474 -0.08563 -0.23027 D66 -1.81581 -0.00024 0.00000 -0.00790 -0.00776 -1.82357 D67 0.12443 0.00014 0.00000 -0.01754 -0.01755 0.10688 D68 2.83665 -0.00012 0.00000 -0.01895 -0.01903 2.81762 D69 1.32470 -0.00051 0.00000 -0.01300 -0.01287 1.31183 D70 -3.01824 -0.00013 0.00000 -0.02264 -0.02266 -3.04090 D71 -0.30602 -0.00039 0.00000 -0.02406 -0.02414 -0.33016 D72 -0.17261 0.00000 0.00000 0.00996 0.01000 -0.16261 D73 2.96995 0.00024 0.00000 0.01453 0.01455 2.98450 D74 -0.09100 0.00000 0.00000 0.04099 0.04085 -0.05015 D75 1.76335 0.00004 0.00000 0.02136 0.02153 1.78488 D76 -1.84935 -0.00004 0.00000 0.01542 0.01579 -1.83356 D77 -1.88576 -0.00003 0.00000 0.03762 0.03725 -1.84850 D78 -0.03141 0.00002 0.00000 0.01800 0.01794 -0.01348 D79 2.63908 -0.00007 0.00000 0.01205 0.01219 2.65127 D80 1.71598 0.00030 0.00000 0.04125 0.04057 1.75655 D81 -2.71286 0.00035 0.00000 0.02163 0.02126 -2.69160 D82 -0.04237 0.00026 0.00000 0.01568 0.01551 -0.02685 D83 2.25252 -0.00004 0.00000 0.05080 0.05068 2.30320 D84 -1.40544 -0.00017 0.00000 0.04909 0.04913 -1.35631 D85 1.85274 0.00038 0.00000 -0.00417 -0.00459 1.84816 D86 -1.27135 0.00007 0.00000 -0.00889 -0.00927 -1.28062 D87 -0.07215 -0.00013 0.00000 -0.01257 -0.01247 -0.08462 D88 3.08694 -0.00044 0.00000 -0.01730 -0.01715 3.06979 D89 -2.78329 0.00016 0.00000 -0.00504 -0.00499 -2.78827 D90 0.37581 -0.00014 0.00000 -0.00977 -0.00967 0.36613 D91 0.15308 0.00011 0.00000 0.00135 0.00123 0.15430 D92 -3.00411 0.00038 0.00000 0.00554 0.00539 -2.99872 Item Value Threshold Converged? Maximum Force 0.005544 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.285545 0.001800 NO RMS Displacement 0.049982 0.001200 NO Predicted change in Energy=-8.492650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403740 1.375982 0.108834 2 6 0 -1.335299 -1.343224 0.356331 3 6 0 -1.103184 -0.568303 1.488506 4 6 0 -1.149079 0.827534 1.364194 5 1 0 -1.276814 2.447172 -0.031462 6 1 0 -1.143083 -2.412462 0.402854 7 1 0 -0.673239 -1.018664 2.379023 8 1 0 -0.764402 1.455335 2.163378 9 6 0 -2.350334 -0.873465 -0.662608 10 1 0 -2.204624 -1.387683 -1.617941 11 1 0 -3.335385 -1.193285 -0.297662 12 6 0 -2.347700 0.674445 -0.847816 13 1 0 -3.356303 1.065930 -0.661270 14 1 0 -2.112741 0.948295 -1.882041 15 6 0 1.493542 -1.113494 0.112306 16 6 0 0.467380 -0.729114 -0.879567 17 6 0 0.462817 0.666625 -0.959835 18 6 0 1.474680 1.169418 -0.003551 19 8 0 1.973029 0.065755 0.698367 20 1 0 0.171373 -1.416869 -1.657250 21 1 0 0.185465 1.265480 -1.816704 22 8 0 1.906832 -2.194570 0.436200 23 8 0 1.857982 2.286767 0.217161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731304 0.000000 3 C 2.402931 1.391474 0.000000 4 C 1.393405 2.400553 1.402113 0.000000 5 H 1.087769 3.810630 3.381352 2.141821 0.000000 6 H 3.808766 1.087374 2.140364 3.379613 4.880836 7 H 3.379604 2.152893 1.086599 2.159803 4.264594 8 H 2.153184 3.379834 2.159940 1.086649 2.462444 9 C 2.559526 1.513012 2.505155 2.905914 3.546466 10 H 3.355743 2.157649 3.396258 3.861928 4.252512 11 H 3.240004 2.109628 2.926384 3.409606 4.190645 12 C 1.516045 2.558498 2.924320 2.520539 2.226160 13 H 2.121719 3.305146 3.516931 3.005191 2.574638 14 H 2.156196 3.296329 3.831432 3.388403 2.523896 15 C 3.819915 2.848625 2.989004 3.509738 4.513744 16 C 2.984871 2.270293 2.846103 3.173414 3.721597 17 C 2.264790 3.000835 3.157813 2.832880 2.656791 18 C 2.888010 3.786670 3.448376 2.978544 3.033835 19 O 3.669716 3.612097 3.238740 3.281949 4.094542 20 H 3.660608 2.515948 3.498620 3.988742 4.435228 21 H 2.499096 3.720234 3.993469 3.477199 2.592633 22 O 4.880153 3.352996 3.579425 4.396916 5.648015 23 O 3.388229 4.836657 4.305375 3.533760 3.148728 6 7 8 9 10 6 H 0.000000 7 H 2.463468 0.000000 8 H 4.266463 2.485052 0.000000 9 C 2.227370 3.476385 3.990575 0.000000 10 H 2.502129 4.296165 4.945236 1.094674 0.000000 11 H 2.604477 3.779174 4.436425 1.098088 1.749156 12 C 3.541790 4.010353 3.490546 1.558953 2.205886 13 H 4.257924 4.559358 3.853339 2.184772 2.874334 14 H 4.177999 4.908948 4.294243 2.205057 2.352655 15 C 2.953562 3.137186 3.987994 3.928548 4.092110 16 C 2.659296 3.464573 3.943174 2.829738 2.849300 17 C 3.730498 3.908810 3.447113 3.220876 3.430529 18 C 4.455078 3.883029 3.129028 4.386167 4.762594 19 O 3.992373 3.317122 3.401576 4.628807 4.993050 20 H 2.638755 4.142878 4.870568 2.764708 2.376502 21 H 4.496525 4.853742 4.096260 3.512449 3.576494 22 O 3.057870 3.437162 4.841533 4.590878 4.666329 23 O 5.578856 4.691119 3.369857 5.335820 5.777019 11 12 13 14 15 11 H 0.000000 12 C 2.183257 0.000000 13 H 2.288384 1.097880 0.000000 14 H 2.931123 1.095363 1.746587 0.000000 15 C 4.846955 4.344387 5.373016 4.608001 0.000000 16 C 3.874931 3.145736 4.229702 3.236615 1.478029 17 C 4.280664 2.812759 3.851527 2.750146 2.319635 18 C 5.367084 3.945677 4.876648 4.055516 2.285928 19 O 5.545855 4.629242 5.590236 4.912321 1.401429 20 H 3.767735 3.372611 4.427275 3.295711 2.229685 21 H 4.555151 2.775786 3.730813 2.320911 3.330415 22 O 5.387203 5.289705 6.287757 5.604356 1.201848 23 O 6.272708 4.628338 5.426863 4.686661 3.421343 16 17 18 19 20 16 C 0.000000 17 C 1.398053 0.000000 18 C 2.320880 1.480252 0.000000 19 O 2.321351 2.321943 1.399683 0.000000 20 H 1.079545 2.216365 3.334998 3.315579 0.000000 21 H 2.221734 1.081561 2.226842 3.310635 2.687121 22 O 2.439432 3.495787 3.420022 2.276440 2.828280 23 O 3.497445 2.440627 1.201708 2.275454 4.480511 21 22 23 21 H 0.000000 22 O 4.473323 0.000000 23 O 2.824348 4.486953 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 -1.329437 -1.375185 -0.249357 2 6 0 -1.287147 1.354108 -0.345230 3 6 0 -0.911773 0.644793 -1.481965 4 6 0 -0.943858 -0.756222 -1.436703 5 1 0 -1.198143 -2.450549 -0.151403 6 1 0 -1.112138 2.426837 -0.313491 7 1 0 -0.391859 1.148502 -2.292313 8 1 0 -0.457945 -1.334555 -2.217872 9 6 0 -2.402495 0.816051 0.524081 10 1 0 -2.377202 1.279819 1.515338 11 1 0 -3.345516 1.141576 0.065233 12 6 0 -2.390322 -0.739426 0.627414 13 1 0 -3.363011 -1.134068 0.305740 14 1 0 -2.269758 -1.065538 1.666132 15 6 0 1.499244 1.150393 0.210817 16 6 0 0.374244 0.698893 1.056448 17 6 0 0.388245 -0.699076 1.062786 18 6 0 1.512587 -1.135487 0.204563 19 8 0 2.065909 0.011251 -0.376762 20 1 0 -0.022330 1.339466 1.829631 21 1 0 0.026690 -1.347133 1.849598 22 8 0 1.925311 2.252973 -0.006498 23 8 0 1.940716 -2.233900 -0.028456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230850 0.8497568 0.6477394 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5759602271 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006760 0.001589 -0.001789 Ang= -0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683255392 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000686385 -0.000516168 0.000591343 2 6 0.000600232 0.000142049 0.000770167 3 6 -0.000103490 -0.000362464 0.000197277 4 6 -0.000945687 0.000722766 -0.000830853 5 1 -0.000097005 -0.000151153 0.000015981 6 1 -0.000143239 -0.000066193 -0.000202753 7 1 0.000136837 0.000147789 0.000059287 8 1 0.000231002 -0.000061280 -0.000113205 9 6 -0.000424118 0.000657548 -0.000386624 10 1 0.000014546 0.000129086 -0.000360281 11 1 -0.000168666 -0.000034324 -0.000256034 12 6 0.000539402 -0.000467179 -0.000077336 13 1 0.000085241 -0.000078343 0.000385221 14 1 -0.000293374 0.000077701 -0.000019123 15 6 0.000516968 0.000056662 -0.000386006 16 6 -0.000267272 0.004429031 0.000864424 17 6 -0.000405818 -0.002655270 0.000825660 18 6 -0.000271839 -0.000665873 -0.000132184 19 8 0.000045290 -0.000089617 0.000047791 20 1 0.000234062 -0.001261203 -0.000956067 21 1 -0.000109121 -0.000196271 -0.000158684 22 8 -0.000094785 0.000227475 0.000222682 23 8 0.000234449 0.000015230 -0.000100685 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429031 RMS 0.000746428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002620711 RMS 0.000299588 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 24 25 29 30 31 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02942 0.00096 0.00216 0.00587 0.00970 Eigenvalues --- 0.01318 0.01426 0.01601 0.01747 0.02283 Eigenvalues --- 0.02330 0.02544 0.02705 0.02986 0.03419 Eigenvalues --- 0.03563 0.03738 0.03953 0.04055 0.04331 Eigenvalues --- 0.04483 0.04850 0.05253 0.05814 0.06465 Eigenvalues --- 0.06591 0.06788 0.07340 0.08227 0.08763 Eigenvalues --- 0.10080 0.10576 0.11955 0.12372 0.13434 Eigenvalues --- 0.14344 0.16738 0.17884 0.19811 0.21492 Eigenvalues --- 0.21751 0.22800 0.23519 0.26715 0.28210 Eigenvalues --- 0.28819 0.30988 0.32029 0.32364 0.33213 Eigenvalues --- 0.33783 0.33884 0.34099 0.34324 0.34798 Eigenvalues --- 0.34909 0.36309 0.36456 0.39685 0.45826 Eigenvalues --- 0.52867 0.92976 0.944521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D71 D4 1 0.60893 0.50551 -0.13762 0.13760 -0.13606 D90 D3 R15 D83 D79 1 -0.13132 -0.12536 0.12532 -0.12182 0.11920 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05301 -0.08826 0.00009 -0.02942 2 R2 0.00233 0.00021 -0.00048 0.00096 3 R3 0.02027 -0.00557 0.00008 0.00216 4 R4 -0.44052 0.60893 -0.00025 0.00587 5 R5 0.05636 -0.07868 0.00012 0.00970 6 R6 0.00250 0.00062 -0.00008 0.01318 7 R7 0.02354 -0.02911 0.00004 0.01426 8 R8 -0.46934 0.50551 0.00014 0.01601 9 R9 -0.04193 0.07562 0.00024 0.01747 10 R10 -0.00022 0.00034 0.00019 0.02283 11 R11 -0.00025 0.00046 -0.00006 0.02330 12 R12 -0.00154 -0.00055 -0.00010 0.02544 13 R13 -0.00206 0.00040 -0.00007 0.02705 14 R14 0.00624 0.00108 -0.00016 0.02986 15 R15 0.05975 0.12532 -0.00018 0.03419 16 R16 -0.00170 -0.00019 -0.00001 0.03563 17 R17 0.00034 0.00161 0.00008 0.03738 18 R18 0.01712 -0.01450 0.00003 0.03953 19 R19 0.00197 0.00753 -0.00015 0.04055 20 R20 -0.00188 -0.00005 0.00020 0.04331 21 R21 0.06409 -0.11280 0.00014 0.04483 22 R22 0.01304 -0.00734 -0.00020 0.04850 23 R23 0.01649 -0.02130 0.00004 0.05253 24 R24 0.00678 -0.00142 0.00016 0.05814 25 R25 0.00299 0.01262 -0.00041 0.06465 26 R26 -0.00183 0.00009 0.00015 0.06591 27 A1 -0.02373 -0.00251 -0.00005 0.06788 28 A2 -0.02027 0.04232 0.00000 0.07340 29 A3 0.00876 -0.03194 0.00002 0.08227 30 A4 -0.01524 0.01059 0.00008 0.08763 31 A5 0.05086 -0.01430 0.00006 0.10080 32 A6 0.08208 -0.07236 0.00026 0.10576 33 A7 -0.02395 0.00363 -0.00002 0.11955 34 A8 -0.02535 0.03674 -0.00024 0.12372 35 A9 0.01904 -0.01314 0.00032 0.13434 36 A10 -0.00881 0.00848 0.00036 0.14344 37 A11 0.04029 -0.04661 0.00022 0.16738 38 A12 0.07332 -0.05105 0.00060 0.17884 39 A13 -0.01769 0.01753 0.00063 0.19811 40 A14 0.00734 0.00355 -0.00018 0.21492 41 A15 0.02120 -0.02394 -0.00036 0.21751 42 A16 -0.02028 0.00475 -0.00015 0.22800 43 A17 0.01117 0.00692 -0.00081 0.23519 44 A18 0.02145 -0.01363 -0.00075 0.26715 45 A19 0.00117 0.01673 0.00092 0.28210 46 A20 0.00395 -0.02041 -0.00001 0.28819 47 A21 -0.01321 0.01481 -0.00089 0.30988 48 A22 0.00881 0.00029 0.00093 0.32029 49 A23 -0.00604 -0.00615 0.00041 0.32364 50 A24 0.00740 -0.00726 0.00065 0.33213 51 A25 -0.05196 0.07374 -0.00226 0.33783 52 A26 -0.02372 0.00776 0.00077 0.33884 53 A27 0.00942 -0.01503 0.00004 0.34099 54 A28 -0.00012 0.01071 -0.00091 0.34324 55 A29 0.00455 -0.01089 -0.00088 0.34798 56 A30 0.00742 0.01172 -0.00016 0.34909 57 A31 0.00451 -0.00650 0.00002 0.36309 58 A32 0.00617 -0.01031 0.00010 0.36456 59 A33 -0.00702 0.00169 0.00077 0.39685 60 A34 0.00087 0.00883 0.00025 0.45826 61 A35 0.04352 -0.06706 -0.00077 0.52867 62 A36 0.01030 -0.01776 -0.00019 0.92976 63 A37 0.09963 -0.02276 -0.00015 0.94452 64 A38 -0.00877 0.00952 0.000001000.00000 65 A39 -0.00766 0.02689 0.000001000.00000 66 A40 -0.05677 0.01286 0.000001000.00000 67 A41 0.02091 -0.02291 0.000001000.00000 68 A42 0.03559 -0.10015 0.000001000.00000 69 A43 0.09991 -0.01209 0.000001000.00000 70 A44 -0.00990 0.03953 0.000001000.00000 71 A45 -0.06154 0.00318 0.000001000.00000 72 A46 -0.00519 0.01791 0.000001000.00000 73 A47 0.00639 -0.02602 0.000001000.00000 74 A48 -0.00688 0.01066 0.000001000.00000 75 A49 0.00054 0.01590 0.000001000.00000 76 A50 0.01321 -0.00570 0.000001000.00000 77 A51 -0.08402 0.00827 0.000001000.00000 78 D1 -0.03975 0.00618 0.000001000.00000 79 D2 0.01828 -0.00452 0.000001000.00000 80 D3 0.11571 -0.12536 0.000001000.00000 81 D4 0.17375 -0.13606 0.000001000.00000 82 D5 0.01845 -0.03102 0.000001000.00000 83 D6 0.07649 -0.04172 0.000001000.00000 84 D7 -0.13386 0.10607 0.000001000.00000 85 D8 -0.13639 0.08718 0.000001000.00000 86 D9 -0.12594 0.07673 0.000001000.00000 87 D10 0.02016 -0.01915 0.000001000.00000 88 D11 0.01763 -0.03804 0.000001000.00000 89 D12 0.02808 -0.04849 0.000001000.00000 90 D13 -0.07782 0.03317 0.000001000.00000 91 D14 -0.08035 0.01428 0.000001000.00000 92 D15 -0.06990 0.00383 0.000001000.00000 93 D16 -0.00277 0.00776 0.000001000.00000 94 D17 -0.01160 0.00984 0.000001000.00000 95 D18 -0.02624 0.00145 0.000001000.00000 96 D19 -0.01144 -0.00741 0.000001000.00000 97 D20 -0.02027 -0.00534 0.000001000.00000 98 D21 -0.03491 -0.01373 0.000001000.00000 99 D22 -0.00168 -0.01405 0.000001000.00000 100 D23 -0.01051 -0.01198 0.000001000.00000 101 D24 -0.02515 -0.02036 0.000001000.00000 102 D25 0.03091 -0.02252 0.000001000.00000 103 D26 -0.02162 -0.00611 0.000001000.00000 104 D27 -0.11177 0.09767 0.000001000.00000 105 D28 -0.16430 0.11408 0.000001000.00000 106 D29 -0.02098 0.03968 0.000001000.00000 107 D30 -0.07351 0.05609 0.000001000.00000 108 D31 0.06417 -0.08695 0.000001000.00000 109 D32 0.07734 -0.08946 0.000001000.00000 110 D33 0.08128 -0.10313 0.000001000.00000 111 D34 -0.07947 0.02947 0.000001000.00000 112 D35 -0.06630 0.02696 0.000001000.00000 113 D36 -0.06236 0.01329 0.000001000.00000 114 D37 0.00404 -0.04935 0.000001000.00000 115 D38 0.01721 -0.05186 0.000001000.00000 116 D39 0.02115 -0.06553 0.000001000.00000 117 D40 -0.01082 -0.02407 0.000001000.00000 118 D41 -0.02036 -0.00461 0.000001000.00000 119 D42 -0.00180 -0.00485 0.000001000.00000 120 D43 -0.00224 -0.01116 0.000001000.00000 121 D44 -0.01178 0.00829 0.000001000.00000 122 D45 0.00678 0.00805 0.000001000.00000 123 D46 -0.01596 -0.00079 0.000001000.00000 124 D47 -0.02550 0.01867 0.000001000.00000 125 D48 -0.00694 0.01843 0.000001000.00000 126 D49 0.01436 0.01722 0.000001000.00000 127 D50 -0.04211 0.02489 0.000001000.00000 128 D51 0.06478 0.00479 0.000001000.00000 129 D52 0.00831 0.01246 0.000001000.00000 130 D53 0.07053 -0.04244 0.000001000.00000 131 D54 0.06047 -0.02681 0.000001000.00000 132 D55 0.04957 -0.01499 0.000001000.00000 133 D56 0.03494 -0.00003 0.000001000.00000 134 D57 0.03519 0.02132 0.000001000.00000 135 D58 0.02261 0.02899 0.000001000.00000 136 D59 0.04829 -0.02883 0.000001000.00000 137 D60 0.04854 -0.00748 0.000001000.00000 138 D61 0.03596 0.00020 0.000001000.00000 139 D62 0.03655 -0.02116 0.000001000.00000 140 D63 0.03680 0.00018 0.000001000.00000 141 D64 0.02422 0.00786 0.000001000.00000 142 D65 0.04189 -0.02764 0.000001000.00000 143 D66 -0.05357 0.03552 0.000001000.00000 144 D67 -0.02807 -0.00678 0.000001000.00000 145 D68 -0.19522 0.09814 0.000001000.00000 146 D69 -0.04971 0.07498 0.000001000.00000 147 D70 -0.02421 0.03268 0.000001000.00000 148 D71 -0.19136 0.13760 0.000001000.00000 149 D72 0.03885 0.03470 0.000001000.00000 150 D73 0.03545 -0.00041 0.000001000.00000 151 D74 0.01043 0.00715 0.000001000.00000 152 D75 0.05490 -0.09874 0.000001000.00000 153 D76 -0.11135 0.04081 0.000001000.00000 154 D77 -0.03894 0.08553 0.000001000.00000 155 D78 0.00553 -0.02035 0.000001000.00000 156 D79 -0.16072 0.11920 0.000001000.00000 157 D80 0.12412 -0.03173 0.000001000.00000 158 D81 0.16859 -0.13762 0.000001000.00000 159 D82 0.00234 0.00193 0.000001000.00000 160 D83 0.10990 -0.12182 0.000001000.00000 161 D84 -0.07501 0.00454 0.000001000.00000 162 D85 0.05296 -0.01222 0.000001000.00000 163 D86 0.04855 -0.06170 0.000001000.00000 164 D87 0.01903 0.04094 0.000001000.00000 165 D88 0.01462 -0.00855 0.000001000.00000 166 D89 0.18988 -0.08184 0.000001000.00000 167 D90 0.18547 -0.13132 0.000001000.00000 168 D91 -0.03559 -0.04821 0.000001000.00000 169 D92 -0.03173 -0.00409 0.000001000.00000 RFO step: Lambda0=2.922959182D-07 Lambda=-2.64193247D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03611377 RMS(Int)= 0.00078599 Iteration 2 RMS(Cart)= 0.00098146 RMS(Int)= 0.00023827 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00023827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 -0.00105 0.00000 -0.00616 -0.00602 2.62713 R2 2.05558 -0.00016 0.00000 -0.00044 -0.00044 2.05514 R3 2.86491 -0.00029 0.00000 -0.00297 -0.00293 2.86198 R4 4.27983 -0.00015 0.00000 0.00899 0.00889 4.28872 R5 2.62951 -0.00002 0.00000 -0.00033 -0.00027 2.62923 R6 2.05484 0.00003 0.00000 0.00036 0.00036 2.05520 R7 2.85918 0.00068 0.00000 0.00453 0.00423 2.86341 R8 4.29023 0.00008 0.00000 -0.01611 -0.01632 4.27391 R9 2.64961 0.00008 0.00000 0.00156 0.00176 2.65137 R10 2.05337 0.00004 0.00000 0.00012 0.00012 2.05349 R11 2.05347 -0.00003 0.00000 0.00007 0.00007 2.05354 R12 2.06863 0.00028 0.00000 0.00145 0.00163 2.07026 R13 2.07508 0.00008 0.00000 -0.00006 -0.00006 2.07503 R14 2.94599 -0.00084 0.00000 0.00071 0.00073 2.94672 R15 4.49094 0.00005 0.00000 -0.04993 -0.04961 4.44133 R16 2.07469 -0.00004 0.00000 0.00026 0.00026 2.07495 R17 2.06994 -0.00003 0.00000 -0.00044 -0.00044 2.06950 R18 2.79307 0.00026 0.00000 0.00335 0.00336 2.79643 R19 2.64832 -0.00060 0.00000 -0.00299 -0.00296 2.64536 R20 2.27116 -0.00018 0.00000 -0.00018 -0.00018 2.27099 R21 2.64194 -0.00262 0.00000 -0.00991 -0.01016 2.63177 R22 2.04004 0.00140 0.00000 0.00491 0.00481 2.04485 R23 2.79727 -0.00011 0.00000 -0.00152 -0.00155 2.79572 R24 2.04385 0.00005 0.00000 0.00026 0.00026 2.04411 R25 2.64502 -0.00044 0.00000 0.00030 0.00031 2.64533 R26 2.27090 0.00007 0.00000 -0.00007 -0.00007 2.27083 A1 2.07428 -0.00008 0.00000 0.00009 0.00011 2.07438 A2 2.09458 0.00022 0.00000 -0.00362 -0.00370 2.09088 A3 1.72259 0.00006 0.00000 0.00727 0.00744 1.73003 A4 2.03416 -0.00017 0.00000 0.00249 0.00262 2.03678 A5 1.72279 0.00016 0.00000 -0.00320 -0.00303 1.71976 A6 1.64133 -0.00015 0.00000 -0.00186 -0.00234 1.63899 A7 2.07524 0.00009 0.00000 0.00182 0.00184 2.07708 A8 2.07940 0.00009 0.00000 0.00726 0.00729 2.08669 A9 1.73132 -0.00002 0.00000 0.00039 0.00063 1.73196 A10 2.04059 -0.00016 0.00000 -0.00693 -0.00691 2.03368 A11 1.72027 0.00010 0.00000 -0.00064 -0.00041 1.71986 A12 1.65298 -0.00013 0.00000 -0.00481 -0.00549 1.64749 A13 2.06782 -0.00033 0.00000 -0.00076 -0.00103 2.06680 A14 2.09672 0.00031 0.00000 -0.00002 0.00007 2.09679 A15 2.09235 -0.00001 0.00000 -0.00196 -0.00188 2.09047 A16 2.06883 0.00008 0.00000 -0.00018 -0.00035 2.06849 A17 2.09427 -0.00004 0.00000 0.00180 0.00186 2.09613 A18 2.09250 -0.00008 0.00000 -0.00323 -0.00316 2.08935 A19 1.93113 0.00022 0.00000 -0.00185 -0.00216 1.92897 A20 1.86248 0.00014 0.00000 0.00347 0.00375 1.86623 A21 1.96834 -0.00034 0.00000 -0.00029 -0.00077 1.96757 A22 1.84693 -0.00012 0.00000 -0.00318 -0.00314 1.84378 A23 1.94176 0.00000 0.00000 0.00039 0.00084 1.94260 A24 1.90730 0.00011 0.00000 0.00147 0.00152 1.90882 A25 1.72469 0.00002 0.00000 0.02972 0.02883 1.75351 A26 1.96660 0.00022 0.00000 0.00070 0.00000 1.96660 A27 1.87527 -0.00018 0.00000 -0.00657 -0.00626 1.86900 A28 1.92468 0.00001 0.00000 0.00377 0.00389 1.92858 A29 1.90956 0.00000 0.00000 -0.00064 -0.00046 1.90909 A30 1.93989 -0.00012 0.00000 0.00185 0.00207 1.94196 A31 1.84247 0.00006 0.00000 0.00051 0.00042 1.84288 A32 1.87480 0.00009 0.00000 -0.00027 -0.00033 1.87447 A33 2.28303 0.00016 0.00000 -0.00073 -0.00071 2.28233 A34 2.12533 -0.00025 0.00000 0.00099 0.00102 2.12635 A35 1.68666 -0.00001 0.00000 0.01467 0.01501 1.70168 A36 1.87414 0.00009 0.00000 -0.00308 -0.00346 1.87068 A37 1.57291 -0.00001 0.00000 -0.00505 -0.00508 1.56782 A38 1.87594 0.00022 0.00000 0.00088 0.00085 1.87679 A39 2.10380 -0.00028 0.00000 -0.00811 -0.00788 2.09592 A40 2.20653 0.00002 0.00000 0.00452 0.00438 2.21092 A41 1.86324 0.00031 0.00000 0.00705 0.00636 1.86960 A42 1.72354 0.00000 0.00000 -0.01893 -0.01848 1.70507 A43 1.55986 -0.00010 0.00000 0.00766 0.00782 1.56768 A44 1.87526 0.00005 0.00000 0.00055 0.00060 1.87586 A45 2.21317 -0.00016 0.00000 -0.00209 -0.00208 2.21109 A46 2.09328 0.00002 0.00000 0.00253 0.00252 2.09581 A47 1.87499 0.00030 0.00000 0.00031 0.00020 1.87519 A48 2.28169 -0.00008 0.00000 0.00049 0.00054 2.28223 A49 2.12644 -0.00023 0.00000 -0.00079 -0.00073 2.12570 A50 1.90919 -0.00067 0.00000 -0.00242 -0.00243 1.90675 A51 1.82802 -0.00018 0.00000 -0.02455 -0.02597 1.80205 D1 -2.96462 0.00002 0.00000 0.00510 0.00509 -2.95954 D2 -0.07336 -0.00018 0.00000 -0.00254 -0.00259 -0.07596 D3 0.61062 0.00014 0.00000 0.00713 0.00691 0.61753 D4 -2.78131 -0.00006 0.00000 -0.00052 -0.00077 -2.78207 D5 -1.13170 0.00022 0.00000 0.00580 0.00609 -1.12561 D6 1.75956 0.00002 0.00000 -0.00184 -0.00159 1.75797 D7 -0.52750 -0.00017 0.00000 -0.04811 -0.04806 -0.57556 D8 1.57712 -0.00016 0.00000 -0.05288 -0.05281 1.52431 D9 -2.70627 -0.00018 0.00000 -0.05394 -0.05378 -2.76005 D10 3.03811 -0.00007 0.00000 -0.04559 -0.04571 2.99240 D11 -1.14045 -0.00006 0.00000 -0.05037 -0.05046 -1.19091 D12 0.85934 -0.00008 0.00000 -0.05143 -0.05143 0.80791 D13 1.26087 -0.00015 0.00000 -0.04144 -0.04151 1.21936 D14 -2.91769 -0.00014 0.00000 -0.04621 -0.04626 -2.96395 D15 -0.91790 -0.00016 0.00000 -0.04728 -0.04723 -0.96513 D16 1.02806 0.00009 0.00000 -0.04623 -0.04632 0.98174 D17 -0.91434 -0.00005 0.00000 -0.04157 -0.04164 -0.95598 D18 -3.01251 -0.00005 0.00000 -0.04399 -0.04406 -3.05657 D19 -3.14074 0.00006 0.00000 -0.04503 -0.04502 3.09743 D20 1.20004 -0.00007 0.00000 -0.04036 -0.04034 1.15971 D21 -0.89812 -0.00008 0.00000 -0.04279 -0.04276 -0.94088 D22 -1.08730 -0.00011 0.00000 -0.04338 -0.04330 -1.13060 D23 -3.02971 -0.00025 0.00000 -0.03871 -0.03862 -3.06832 D24 1.15531 -0.00026 0.00000 -0.04114 -0.04104 1.11427 D25 2.96870 -0.00004 0.00000 0.00007 0.00011 2.96880 D26 0.07170 0.00011 0.00000 0.01292 0.01298 0.08468 D27 -0.62426 -0.00003 0.00000 0.00347 0.00374 -0.62052 D28 2.76192 0.00012 0.00000 0.01632 0.01661 2.77854 D29 1.13311 -0.00017 0.00000 0.00001 -0.00039 1.13272 D30 -1.76389 -0.00002 0.00000 0.01286 0.01249 -1.75141 D31 2.82925 -0.00006 0.00000 -0.04654 -0.04664 2.78260 D32 -1.45265 -0.00001 0.00000 -0.04931 -0.04938 -1.50203 D33 0.64173 0.00002 0.00000 -0.04539 -0.04549 0.59624 D34 -0.75491 0.00000 0.00000 -0.04107 -0.04099 -0.79590 D35 1.24637 0.00005 0.00000 -0.04384 -0.04372 1.20265 D36 -2.94243 0.00009 0.00000 -0.03992 -0.03983 -2.98227 D37 1.02684 0.00002 0.00000 -0.04572 -0.04567 0.98117 D38 3.02813 0.00007 0.00000 -0.04849 -0.04840 2.97972 D39 -1.16068 0.00010 0.00000 -0.04457 -0.04451 -1.20519 D40 0.99307 0.00022 0.00000 -0.03817 -0.03806 0.95500 D41 -0.93888 -0.00003 0.00000 -0.04393 -0.04382 -0.98271 D42 3.10114 -0.00007 0.00000 -0.04599 -0.04566 3.05548 D43 -1.12402 0.00010 0.00000 -0.04001 -0.04005 -1.16407 D44 -3.05597 -0.00015 0.00000 -0.04576 -0.04581 -3.10178 D45 0.98405 -0.00018 0.00000 -0.04783 -0.04765 0.93640 D46 3.09708 0.00028 0.00000 -0.03175 -0.03173 3.06535 D47 1.16513 0.00003 0.00000 -0.03750 -0.03749 1.12764 D48 -1.07803 -0.00001 0.00000 -0.03957 -0.03933 -1.11736 D49 -0.01766 -0.00001 0.00000 0.01540 0.01537 -0.00229 D50 -2.90918 0.00018 0.00000 0.02229 0.02228 -2.88690 D51 2.87997 -0.00012 0.00000 0.00285 0.00282 2.88279 D52 -0.01155 0.00008 0.00000 0.00975 0.00973 -0.00182 D53 -0.68273 0.00016 0.00000 0.05265 0.05311 -0.62962 D54 -2.69378 -0.00005 0.00000 0.05123 0.05149 -2.64229 D55 1.51971 -0.00011 0.00000 0.05116 0.05110 1.57081 D56 -0.07611 0.00004 0.00000 0.06228 0.06227 -0.01384 D57 -2.16096 0.00013 0.00000 0.07053 0.07046 -2.09051 D58 2.09432 0.00012 0.00000 0.06921 0.06902 2.16335 D59 -2.25785 0.00001 0.00000 0.06466 0.06507 -2.19278 D60 1.94048 0.00009 0.00000 0.07291 0.07326 2.01373 D61 -0.08742 0.00009 0.00000 0.07159 0.07182 -0.01560 D62 1.99227 0.00008 0.00000 0.06742 0.06750 2.05977 D63 -0.09259 0.00016 0.00000 0.07567 0.07568 -0.01690 D64 -2.12048 0.00016 0.00000 0.07435 0.07425 -2.04623 D65 -0.23027 -0.00022 0.00000 -0.08325 -0.08325 -0.31353 D66 -1.82357 -0.00011 0.00000 -0.01201 -0.01180 -1.83538 D67 0.10688 0.00003 0.00000 -0.00953 -0.00956 0.09733 D68 2.81762 -0.00005 0.00000 -0.01360 -0.01348 2.80415 D69 1.31183 -0.00018 0.00000 -0.01449 -0.01434 1.29749 D70 -3.04090 -0.00003 0.00000 -0.01201 -0.01209 -3.05299 D71 -0.33016 -0.00012 0.00000 -0.01608 -0.01601 -0.34617 D72 -0.16261 -0.00003 0.00000 -0.00130 -0.00120 -0.16381 D73 2.98450 0.00003 0.00000 0.00092 0.00107 2.98557 D74 -0.05015 0.00004 0.00000 0.05006 0.05000 -0.00015 D75 1.78488 0.00018 0.00000 0.03193 0.03210 1.81698 D76 -1.83356 -0.00001 0.00000 0.03496 0.03524 -1.79832 D77 -1.84850 -0.00007 0.00000 0.03450 0.03422 -1.81429 D78 -0.01348 0.00007 0.00000 0.01637 0.01632 0.00284 D79 2.65127 -0.00012 0.00000 0.01940 0.01946 2.67073 D80 1.75655 0.00012 0.00000 0.04299 0.04247 1.79902 D81 -2.69160 0.00025 0.00000 0.02486 0.02457 -2.66703 D82 -0.02685 0.00007 0.00000 0.02789 0.02771 0.00085 D83 2.30320 0.00019 0.00000 0.05850 0.05829 2.36149 D84 -1.35631 0.00011 0.00000 0.05170 0.05171 -1.30460 D85 1.84816 0.00020 0.00000 -0.01721 -0.01763 1.83052 D86 -1.28062 0.00008 0.00000 -0.01851 -0.01888 -1.29950 D87 -0.08462 -0.00015 0.00000 -0.01756 -0.01746 -0.10208 D88 3.06979 -0.00027 0.00000 -0.01886 -0.01871 3.05108 D89 -2.78827 0.00009 0.00000 -0.01889 -0.01890 -2.80718 D90 0.36613 -0.00003 0.00000 -0.02019 -0.02015 0.34598 D91 0.15430 0.00010 0.00000 0.01147 0.01132 0.16562 D92 -2.99872 0.00021 0.00000 0.01264 0.01244 -2.98628 Item Value Threshold Converged? Maximum Force 0.002621 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.157359 0.001800 NO RMS Displacement 0.036074 0.001200 NO Predicted change in Energy=-1.523898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392084 1.374629 0.124512 2 6 0 -1.345273 -1.344823 0.346349 3 6 0 -1.116047 -0.582404 1.487389 4 6 0 -1.141739 0.815699 1.372563 5 1 0 -1.245343 2.443695 -0.010742 6 1 0 -1.168833 -2.417303 0.384438 7 1 0 -0.691664 -1.043221 2.375297 8 1 0 -0.738363 1.429388 2.173541 9 6 0 -2.337556 -0.858773 -0.690527 10 1 0 -2.149841 -1.339639 -1.656823 11 1 0 -3.328772 -1.208840 -0.373237 12 6 0 -2.356363 0.694648 -0.824954 13 1 0 -3.360921 1.068850 -0.587307 14 1 0 -2.162625 1.006422 -1.856737 15 6 0 1.496908 -1.096598 0.149144 16 6 0 0.472286 -0.748043 -0.860061 17 6 0 0.452032 0.639703 -0.975364 18 6 0 1.466519 1.177938 -0.042714 19 8 0 1.967431 0.101647 0.699083 20 1 0 0.196869 -1.464087 -1.623177 21 1 0 0.157260 1.211695 -1.844850 22 8 0 1.911529 -2.165373 0.509732 23 8 0 1.851764 2.302396 0.133890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728886 0.000000 3 C 2.400752 1.391330 0.000000 4 C 1.390218 2.400499 1.403046 0.000000 5 H 1.087533 3.806621 3.379111 2.138840 0.000000 6 H 3.807381 1.087565 2.141528 3.380744 4.877635 7 H 3.376776 2.152858 1.086661 2.159543 4.261258 8 H 2.151480 3.376864 2.158879 1.086688 2.461084 9 C 2.558571 1.515250 2.512326 2.913791 3.544196 10 H 3.333856 2.158716 3.395321 3.852133 4.223898 11 H 3.266929 2.114371 2.958125 3.453939 4.220555 12 C 1.514495 2.560018 2.918249 2.513772 2.226314 13 H 2.115775 3.280299 3.474257 2.971522 2.588107 14 H 2.157466 3.324155 3.847451 3.392192 2.512938 15 C 3.801821 2.859807 2.980407 3.480817 4.480979 16 C 2.991821 2.261656 2.839148 3.167803 3.722739 17 C 2.269495 2.985895 3.165055 2.843210 2.658189 18 C 2.870237 3.797612 3.479895 2.989520 2.992885 19 O 3.638262 3.631900 3.255333 3.260426 4.038682 20 H 3.692898 2.504288 3.489518 3.995467 4.466619 21 H 2.511056 3.687104 3.992984 3.492271 2.617073 22 O 4.857351 3.362551 3.553564 4.353586 5.610725 23 O 3.373928 4.854728 4.354530 3.564496 3.103700 6 7 8 9 10 6 H 0.000000 7 H 2.465626 0.000000 8 H 4.264179 2.481266 0.000000 9 C 2.224968 3.484574 3.999497 0.000000 10 H 2.508084 4.297922 4.932693 1.095535 0.000000 11 H 2.588396 3.812637 4.489603 1.098057 1.747736 12 C 3.543600 4.004125 3.485504 1.559339 2.207482 13 H 4.231170 4.512515 3.824928 2.184870 2.900241 14 H 4.210984 4.926954 4.295412 2.206716 2.354598 15 C 2.984258 3.122251 3.933856 3.932521 4.076685 16 C 2.651128 3.451007 3.925508 2.817129 2.803634 17 C 3.717735 3.920103 3.457781 3.179365 3.339450 18 C 4.478090 3.929132 3.136322 4.363351 4.692717 19 O 4.034881 3.345326 3.355330 4.624536 4.957774 20 H 2.608502 4.117574 4.864352 2.767589 2.350249 21 H 4.460704 4.859522 4.122741 3.441425 3.444906 22 O 3.093185 3.393549 4.765763 4.604622 4.676592 23 O 5.609130 4.762991 3.410437 5.312537 5.699466 11 12 13 14 15 11 H 0.000000 12 C 2.184696 0.000000 13 H 2.287953 1.098017 0.000000 14 H 2.909993 1.095131 1.746787 0.000000 15 C 4.855169 4.359486 5.369359 4.673161 0.000000 16 C 3.859712 3.175507 4.250761 3.318775 1.479809 17 C 4.251370 2.812957 3.856601 2.783475 2.317547 18 C 5.366635 3.931907 4.859285 4.060885 2.282815 19 O 5.560306 4.622719 5.566112 4.940465 1.399863 20 H 3.749353 3.437483 4.488504 3.424205 2.228513 21 H 4.491888 2.761490 3.738906 2.328980 3.331499 22 O 5.399569 5.308107 6.281912 5.679717 1.201755 23 O 6.278846 4.605710 5.404983 4.664490 3.417501 16 17 18 19 20 16 C 0.000000 17 C 1.392675 0.000000 18 C 2.316453 1.479431 0.000000 19 O 2.321284 2.321575 1.399848 0.000000 20 H 1.082090 2.216010 3.330190 3.313503 0.000000 21 H 2.215767 1.081698 2.227777 3.313686 2.685241 22 O 2.440610 3.493435 3.417741 2.275601 2.825094 23 O 3.492287 2.440131 1.201669 2.275108 4.473516 21 22 23 21 H 0.000000 22 O 4.475053 0.000000 23 O 2.824248 4.483948 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 -1.309484 -1.364648 -0.303365 2 6 0 -1.303037 1.364218 -0.295303 3 6 0 -0.927313 0.703676 -1.460771 4 6 0 -0.932330 -0.699357 -1.464333 5 1 0 -1.153458 -2.439060 -0.239927 6 1 0 -1.149204 2.438551 -0.225005 7 1 0 -0.415899 1.243496 -2.253161 8 1 0 -0.425876 -1.237738 -2.260913 9 6 0 -2.394837 0.778536 0.577010 10 1 0 -2.329818 1.179251 1.594554 11 1 0 -3.351659 1.139627 0.177215 12 6 0 -2.391518 -0.780795 0.580951 13 1 0 -3.353263 -1.148220 0.199262 14 1 0 -2.308938 -1.175250 1.599233 15 6 0 1.503416 1.141458 0.207382 16 6 0 0.379343 0.694626 1.059810 17 6 0 0.379424 -0.698048 1.058194 18 6 0 1.506010 -1.141355 0.207901 19 8 0 2.062047 0.000542 -0.380715 20 1 0 0.001829 1.340020 1.842031 21 1 0 0.001506 -1.345218 1.838207 22 8 0 1.930578 2.242618 -0.014418 23 8 0 1.935716 -2.241327 -0.014412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236196 0.8506974 0.6488134 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9481100072 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.009163 -0.000104 -0.000400 Ang= -1.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683374253 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167409 0.000751873 -0.000779668 2 6 -0.000360877 -0.000478580 -0.000172416 3 6 0.000064193 0.000022239 -0.000180567 4 6 0.000426180 -0.000516004 0.000671255 5 1 -0.000234226 0.000016256 -0.000135247 6 1 0.000060652 0.000053171 0.000131589 7 1 -0.000172375 -0.000044074 0.000032574 8 1 -0.000104820 0.000080974 -0.000015087 9 6 -0.000146379 0.000239419 -0.000080600 10 1 0.000038464 0.000344870 0.000145490 11 1 -0.000052377 0.000198069 -0.000008244 12 6 -0.000406454 -0.000474503 -0.000069877 13 1 -0.000066399 -0.000205067 0.000143254 14 1 -0.000011456 -0.000131566 -0.000001406 15 6 0.000230324 -0.000128833 -0.000248962 16 6 -0.000312950 -0.001312852 0.000244064 17 6 0.000589320 0.001108393 0.000074190 18 6 -0.000445200 0.000302880 0.000000033 19 8 0.000281352 -0.000251682 -0.000103451 20 1 0.000210079 0.000160808 0.000197781 21 1 0.000130058 -0.000000109 0.000079113 22 8 -0.000044337 0.000117355 0.000050597 23 8 0.000159819 0.000146964 0.000025586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312852 RMS 0.000333139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040676 RMS 0.000157431 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 25 26 28 29 31 32 36 37 38 39 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02891 0.00094 0.00242 0.00640 0.01025 Eigenvalues --- 0.01336 0.01434 0.01586 0.01744 0.02235 Eigenvalues --- 0.02385 0.02542 0.02702 0.03006 0.03417 Eigenvalues --- 0.03562 0.03742 0.03972 0.04059 0.04355 Eigenvalues --- 0.04481 0.04884 0.05260 0.05818 0.06439 Eigenvalues --- 0.06593 0.06799 0.07362 0.08212 0.08770 Eigenvalues --- 0.10055 0.10536 0.11901 0.12401 0.13425 Eigenvalues --- 0.14350 0.16746 0.17851 0.19786 0.21493 Eigenvalues --- 0.21794 0.22803 0.23478 0.26695 0.28322 Eigenvalues --- 0.28824 0.31027 0.32023 0.32250 0.33193 Eigenvalues --- 0.33751 0.33876 0.34100 0.34313 0.34799 Eigenvalues --- 0.34903 0.36302 0.36456 0.39482 0.44701 Eigenvalues --- 0.52912 0.92973 0.943921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 R15 D83 1 0.59450 0.52365 -0.13609 0.13314 -0.13095 D71 D4 D90 D3 D79 1 0.13089 -0.13072 -0.12712 -0.12080 0.11706 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05582 -0.08756 -0.00010 -0.02891 2 R2 0.00247 0.00027 -0.00006 0.00094 3 R3 0.01941 -0.00307 -0.00004 0.00242 4 R4 -0.44650 0.59450 0.00008 0.00640 5 R5 0.05674 -0.07876 0.00009 0.01025 6 R6 0.00245 0.00048 -0.00004 0.01336 7 R7 0.02344 -0.02983 0.00010 0.01434 8 R8 -0.46835 0.52365 -0.00021 0.01586 9 R9 -0.04258 0.07545 -0.00002 0.01744 10 R10 -0.00025 0.00044 -0.00014 0.02235 11 R11 -0.00027 0.00038 -0.00035 0.02385 12 R12 -0.00299 -0.00011 0.00002 0.02542 13 R13 -0.00207 0.00057 0.00021 0.02702 14 R14 0.00580 0.00086 0.00001 0.03006 15 R15 0.07262 0.13314 0.00011 0.03417 16 R16 -0.00178 -0.00027 0.00009 0.03562 17 R17 0.00046 0.00166 0.00000 0.03742 18 R18 0.01683 -0.01540 0.00024 0.03972 19 R19 0.00294 0.00842 -0.00008 0.04059 20 R20 -0.00186 -0.00007 -0.00005 0.04355 21 R21 0.06705 -0.11274 0.00007 0.04481 22 R22 0.01375 -0.00667 -0.00010 0.04884 23 R23 0.01678 -0.01978 0.00000 0.05260 24 R24 0.00681 -0.00129 -0.00006 0.05818 25 R25 0.00281 0.01103 0.00030 0.06439 26 R26 -0.00184 0.00032 -0.00024 0.06593 27 A1 -0.02440 -0.00126 -0.00018 0.06799 28 A2 -0.02099 0.04052 -0.00038 0.07362 29 A3 0.00881 -0.03314 -0.00001 0.08212 30 A4 -0.01474 0.00756 -0.00024 0.08770 31 A5 0.05229 -0.01375 -0.00025 0.10055 32 A6 0.08191 -0.06268 -0.00021 0.10536 33 A7 -0.02402 0.00270 0.00011 0.11901 34 A8 -0.02732 0.03790 0.00027 0.12401 35 A9 0.01936 -0.01815 -0.00034 0.13425 36 A10 -0.00712 0.01027 -0.00019 0.14350 37 A11 0.04103 -0.04428 -0.00019 0.16746 38 A12 0.07488 -0.05430 -0.00022 0.17851 39 A13 -0.01835 0.01928 -0.00039 0.19786 40 A14 0.00803 0.00243 -0.00024 0.21493 41 A15 0.02258 -0.02402 0.00019 0.21794 42 A16 -0.01988 0.00351 0.00043 0.22803 43 A17 0.01088 0.00715 -0.00039 0.23478 44 A18 0.02230 -0.01252 0.00021 0.26695 45 A19 0.00079 0.01670 -0.00005 0.28322 46 A20 0.00318 -0.01828 0.00015 0.28824 47 A21 -0.01192 0.01221 0.00086 0.31027 48 A22 0.01047 -0.00112 0.00038 0.32023 49 A23 -0.00721 -0.00430 -0.00001 0.32250 50 A24 0.00678 -0.00708 -0.00020 0.33193 51 A25 -0.05985 0.07879 0.00065 0.33751 52 A26 -0.02567 0.01081 -0.00009 0.33876 53 A27 0.01148 -0.01768 -0.00004 0.34100 54 A28 -0.00044 0.01073 0.00011 0.34313 55 A29 0.00509 -0.01149 0.00030 0.34799 56 A30 0.00760 0.01079 0.00012 0.34903 57 A31 0.00421 -0.00583 0.00007 0.36302 58 A32 0.00673 -0.01009 -0.00002 0.36456 59 A33 -0.00716 0.00270 -0.00050 0.39482 60 A34 0.00047 0.00767 0.00064 0.44701 61 A35 0.04247 -0.07131 0.00036 0.52912 62 A36 0.01074 -0.01792 -0.00017 0.92973 63 A37 0.10088 -0.01558 0.00023 0.94392 64 A38 -0.01011 0.00985 0.000001000.00000 65 A39 -0.00731 0.02567 0.000001000.00000 66 A40 -0.05709 0.01246 0.000001000.00000 67 A41 0.01991 -0.02323 0.000001000.00000 68 A42 0.03930 -0.09719 0.000001000.00000 69 A43 0.10027 -0.01457 0.000001000.00000 70 A44 -0.00899 0.03943 0.000001000.00000 71 A45 -0.06284 0.00295 0.000001000.00000 72 A46 -0.00558 0.01823 0.000001000.00000 73 A47 0.00604 -0.02544 0.000001000.00000 74 A48 -0.00691 0.00982 0.000001000.00000 75 A49 0.00091 0.01611 0.000001000.00000 76 A50 0.01407 -0.00514 0.000001000.00000 77 A51 -0.07544 0.00306 0.000001000.00000 78 D1 -0.04134 -0.00014 0.000001000.00000 79 D2 0.01947 -0.01006 0.000001000.00000 80 D3 0.11499 -0.12080 0.000001000.00000 81 D4 0.17579 -0.13072 0.000001000.00000 82 D5 0.01832 -0.03717 0.000001000.00000 83 D6 0.07913 -0.04709 0.000001000.00000 84 D7 -0.12372 0.10042 0.000001000.00000 85 D8 -0.12520 0.08094 0.000001000.00000 86 D9 -0.11411 0.06975 0.000001000.00000 87 D10 0.03163 -0.01534 0.000001000.00000 88 D11 0.03016 -0.03482 0.000001000.00000 89 D12 0.04124 -0.04601 0.000001000.00000 90 D13 -0.06824 0.03199 0.000001000.00000 91 D14 -0.06972 0.01251 0.000001000.00000 92 D15 -0.05864 0.00132 0.000001000.00000 93 D16 0.00804 0.01602 0.000001000.00000 94 D17 -0.00252 0.01671 0.000001000.00000 95 D18 -0.01535 0.00786 0.000001000.00000 96 D19 -0.00058 0.00182 0.000001000.00000 97 D20 -0.01113 0.00251 0.000001000.00000 98 D21 -0.02397 -0.00634 0.000001000.00000 99 D22 0.00934 -0.00547 0.000001000.00000 100 D23 -0.00121 -0.00478 0.000001000.00000 101 D24 -0.01405 -0.01364 0.000001000.00000 102 D25 0.03163 -0.02517 0.000001000.00000 103 D26 -0.02481 -0.01160 0.000001000.00000 104 D27 -0.11419 0.10267 0.000001000.00000 105 D28 -0.17063 0.11624 0.000001000.00000 106 D29 -0.02139 0.03776 0.000001000.00000 107 D30 -0.07784 0.05133 0.000001000.00000 108 D31 0.07519 -0.09300 0.000001000.00000 109 D32 0.08971 -0.09594 0.000001000.00000 110 D33 0.09310 -0.10953 0.000001000.00000 111 D34 -0.07116 0.02962 0.000001000.00000 112 D35 -0.05665 0.02668 0.000001000.00000 113 D36 -0.05326 0.01309 0.000001000.00000 114 D37 0.01338 -0.04721 0.000001000.00000 115 D38 0.02790 -0.05015 0.000001000.00000 116 D39 0.03129 -0.06373 0.000001000.00000 117 D40 -0.00098 -0.02079 0.000001000.00000 118 D41 -0.00908 0.00047 0.000001000.00000 119 D42 0.00997 -0.00243 0.000001000.00000 120 D43 0.00733 -0.00613 0.000001000.00000 121 D44 -0.00077 0.01513 0.000001000.00000 122 D45 0.01828 0.01222 0.000001000.00000 123 D46 -0.00787 0.00207 0.000001000.00000 124 D47 -0.01597 0.02333 0.000001000.00000 125 D48 0.00307 0.02043 0.000001000.00000 126 D49 0.01093 0.01277 0.000001000.00000 127 D50 -0.04794 0.01967 0.000001000.00000 128 D51 0.06499 0.00322 0.000001000.00000 129 D52 0.00612 0.01013 0.000001000.00000 130 D53 0.05799 -0.04887 0.000001000.00000 131 D54 0.04815 -0.03494 0.000001000.00000 132 D55 0.03762 -0.02350 0.000001000.00000 133 D56 0.01994 0.00640 0.000001000.00000 134 D57 0.01837 0.02947 0.000001000.00000 135 D58 0.00568 0.03727 0.000001000.00000 136 D59 0.03367 -0.02177 0.000001000.00000 137 D60 0.03210 0.00130 0.000001000.00000 138 D61 0.01941 0.00910 0.000001000.00000 139 D62 0.02096 -0.01358 0.000001000.00000 140 D63 0.01939 0.00949 0.000001000.00000 141 D64 0.00670 0.01729 0.000001000.00000 142 D65 0.06498 -0.01933 0.000001000.00000 143 D66 -0.05200 0.03731 0.000001000.00000 144 D67 -0.02656 -0.00713 0.000001000.00000 145 D68 -0.19371 0.09316 0.000001000.00000 146 D69 -0.04765 0.07503 0.000001000.00000 147 D70 -0.02222 0.03059 0.000001000.00000 148 D71 -0.18937 0.13089 0.000001000.00000 149 D72 0.03998 0.03829 0.000001000.00000 150 D73 0.03615 0.00468 0.000001000.00000 151 D74 0.00128 -0.00370 0.000001000.00000 152 D75 0.04978 -0.10634 0.000001000.00000 153 D76 -0.11895 0.03380 0.000001000.00000 154 D77 -0.04665 0.07957 0.000001000.00000 155 D78 0.00185 -0.02307 0.000001000.00000 156 D79 -0.16688 0.11706 0.000001000.00000 157 D80 0.11743 -0.03345 0.000001000.00000 158 D81 0.16593 -0.13609 0.000001000.00000 159 D82 -0.00280 0.00404 0.000001000.00000 160 D83 0.09930 -0.13095 0.000001000.00000 161 D84 -0.08619 -0.00958 0.000001000.00000 162 D85 0.05788 -0.00624 0.000001000.00000 163 D86 0.05366 -0.05590 0.000001000.00000 164 D87 0.02349 0.04617 0.000001000.00000 165 D88 0.01927 -0.00349 0.000001000.00000 166 D89 0.19737 -0.07745 0.000001000.00000 167 D90 0.19315 -0.12712 0.000001000.00000 168 D91 -0.03890 -0.05413 0.000001000.00000 169 D92 -0.03520 -0.00989 0.000001000.00000 RFO step: Lambda0=3.748109854D-07 Lambda=-3.86808938D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00570219 RMS(Int)= 0.00002636 Iteration 2 RMS(Cart)= 0.00003087 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62713 0.00077 0.00000 0.00240 0.00241 2.62954 R2 2.05514 0.00000 0.00000 -0.00005 -0.00005 2.05509 R3 2.86198 0.00034 0.00000 0.00152 0.00152 2.86350 R4 4.28872 0.00015 0.00000 0.00830 0.00829 4.29702 R5 2.62923 -0.00004 0.00000 0.00005 0.00005 2.62928 R6 2.05520 -0.00004 0.00000 -0.00011 -0.00011 2.05509 R7 2.86341 0.00004 0.00000 -0.00056 -0.00057 2.86284 R8 4.27391 0.00022 0.00000 -0.00135 -0.00135 4.27257 R9 2.65137 0.00005 0.00000 -0.00038 -0.00038 2.65100 R10 2.05349 -0.00002 0.00000 -0.00002 -0.00002 2.05347 R11 2.05354 0.00000 0.00000 -0.00005 -0.00005 2.05349 R12 2.07026 -0.00025 0.00000 -0.00099 -0.00099 2.06927 R13 2.07503 -0.00001 0.00000 -0.00014 -0.00014 2.07489 R14 2.94672 -0.00044 0.00000 -0.00192 -0.00192 2.94481 R15 4.44133 0.00022 0.00000 -0.00809 -0.00808 4.43325 R16 2.07495 0.00003 0.00000 0.00005 0.00005 2.07500 R17 2.06950 -0.00004 0.00000 -0.00006 -0.00006 2.06943 R18 2.79643 -0.00005 0.00000 -0.00015 -0.00015 2.79628 R19 2.64536 0.00015 0.00000 -0.00051 -0.00051 2.64485 R20 2.27099 -0.00011 0.00000 -0.00019 -0.00019 2.27080 R21 2.63177 0.00104 0.00000 0.00331 0.00331 2.63508 R22 2.04485 -0.00026 0.00000 -0.00079 -0.00079 2.04406 R23 2.79572 -0.00007 0.00000 -0.00106 -0.00106 2.79466 R24 2.04411 -0.00010 0.00000 -0.00036 -0.00036 2.04375 R25 2.64533 0.00038 0.00000 0.00175 0.00175 2.64708 R26 2.27083 0.00019 0.00000 0.00009 0.00009 2.27092 A1 2.07438 0.00018 0.00000 0.00288 0.00288 2.07726 A2 2.09088 -0.00029 0.00000 -0.00333 -0.00333 2.08755 A3 1.73003 -0.00008 0.00000 -0.00417 -0.00416 1.72587 A4 2.03678 0.00007 0.00000 -0.00049 -0.00049 2.03629 A5 1.71976 -0.00003 0.00000 0.00104 0.00105 1.72081 A6 1.63899 0.00021 0.00000 0.00537 0.00535 1.64434 A7 2.07708 -0.00004 0.00000 -0.00161 -0.00160 2.07547 A8 2.08669 -0.00010 0.00000 0.00002 0.00002 2.08670 A9 1.73196 -0.00004 0.00000 -0.00217 -0.00216 1.72980 A10 2.03368 0.00013 0.00000 0.00172 0.00172 2.03540 A11 1.71986 0.00001 0.00000 0.00062 0.00062 1.72048 A12 1.64749 0.00006 0.00000 0.00141 0.00139 1.64888 A13 2.06680 0.00009 0.00000 0.00145 0.00143 2.06823 A14 2.09679 -0.00007 0.00000 -0.00057 -0.00056 2.09622 A15 2.09047 0.00000 0.00000 -0.00003 -0.00003 2.09044 A16 2.06849 -0.00003 0.00000 -0.00007 -0.00008 2.06840 A17 2.09613 -0.00006 0.00000 -0.00028 -0.00028 2.09585 A18 2.08935 0.00013 0.00000 0.00153 0.00153 2.09088 A19 1.92897 -0.00011 0.00000 0.00026 0.00025 1.92922 A20 1.86623 -0.00002 0.00000 0.00122 0.00123 1.86745 A21 1.96757 0.00026 0.00000 0.00068 0.00066 1.96823 A22 1.84378 0.00015 0.00000 0.00123 0.00123 1.84501 A23 1.94260 -0.00011 0.00000 -0.00200 -0.00198 1.94062 A24 1.90882 -0.00018 0.00000 -0.00124 -0.00124 1.90757 A25 1.75351 0.00007 0.00000 0.00462 0.00459 1.75811 A26 1.96660 0.00006 0.00000 0.00150 0.00146 1.96807 A27 1.86900 0.00011 0.00000 -0.00100 -0.00098 1.86803 A28 1.92858 -0.00002 0.00000 0.00045 0.00046 1.92904 A29 1.90909 -0.00018 0.00000 -0.00159 -0.00158 1.90751 A30 1.94196 -0.00005 0.00000 -0.00087 -0.00086 1.94110 A31 1.84288 0.00008 0.00000 0.00145 0.00144 1.84433 A32 1.87447 -0.00002 0.00000 0.00061 0.00061 1.87508 A33 2.28233 0.00007 0.00000 -0.00023 -0.00024 2.28209 A34 2.12635 -0.00005 0.00000 -0.00039 -0.00039 2.12597 A35 1.70168 0.00024 0.00000 0.00456 0.00456 1.70624 A36 1.87068 0.00006 0.00000 0.00170 0.00170 1.87238 A37 1.56782 -0.00011 0.00000 -0.00218 -0.00218 1.56564 A38 1.87679 -0.00011 0.00000 -0.00135 -0.00135 1.87544 A39 2.09592 0.00008 0.00000 0.00112 0.00113 2.09705 A40 2.21092 -0.00003 0.00000 -0.00132 -0.00133 2.20958 A41 1.86960 -0.00021 0.00000 -0.00204 -0.00205 1.86754 A42 1.70507 0.00024 0.00000 -0.00188 -0.00187 1.70320 A43 1.56768 -0.00002 0.00000 -0.00306 -0.00305 1.56463 A44 1.87586 0.00005 0.00000 0.00118 0.00118 1.87704 A45 2.21109 -0.00002 0.00000 0.00068 0.00066 2.21175 A46 2.09581 -0.00003 0.00000 0.00154 0.00153 2.09734 A47 1.87519 -0.00017 0.00000 -0.00089 -0.00090 1.87430 A48 2.28223 0.00016 0.00000 0.00134 0.00134 2.28357 A49 2.12570 0.00001 0.00000 -0.00042 -0.00041 2.12529 A50 1.90675 0.00027 0.00000 0.00096 0.00096 1.90771 A51 1.80205 0.00005 0.00000 -0.00106 -0.00109 1.80096 D1 -2.95954 -0.00016 0.00000 -0.00456 -0.00456 -2.96410 D2 -0.07596 -0.00001 0.00000 0.00078 0.00077 -0.07518 D3 0.61753 -0.00007 0.00000 -0.00205 -0.00206 0.61547 D4 -2.78207 0.00008 0.00000 0.00328 0.00327 -2.77880 D5 -1.12561 -0.00019 0.00000 -0.00499 -0.00498 -1.13059 D6 1.75797 -0.00004 0.00000 0.00035 0.00036 1.75832 D7 -0.57556 0.00002 0.00000 -0.00893 -0.00892 -0.58448 D8 1.52431 -0.00009 0.00000 -0.01066 -0.01065 1.51366 D9 -2.76005 0.00006 0.00000 -0.00926 -0.00925 -2.76930 D10 2.99240 0.00008 0.00000 -0.00732 -0.00732 2.98508 D11 -1.19091 -0.00003 0.00000 -0.00904 -0.00905 -1.19996 D12 0.80791 0.00012 0.00000 -0.00765 -0.00765 0.80026 D13 1.21936 -0.00001 0.00000 -0.01124 -0.01124 1.20812 D14 -2.96395 -0.00012 0.00000 -0.01297 -0.01297 -2.97692 D15 -0.96513 0.00003 0.00000 -0.01157 -0.01157 -0.97670 D16 0.98174 0.00002 0.00000 -0.00216 -0.00216 0.97958 D17 -0.95598 -0.00008 0.00000 -0.00218 -0.00218 -0.95816 D18 -3.05657 -0.00006 0.00000 -0.00313 -0.00313 -3.05970 D19 3.09743 0.00018 0.00000 0.00001 0.00001 3.09744 D20 1.15971 0.00008 0.00000 -0.00001 -0.00001 1.15970 D21 -0.94088 0.00009 0.00000 -0.00095 -0.00096 -0.94184 D22 -1.13060 0.00028 0.00000 0.00077 0.00079 -1.12981 D23 -3.06832 0.00018 0.00000 0.00076 0.00077 -3.06756 D24 1.11427 0.00020 0.00000 -0.00019 -0.00018 1.11409 D25 2.96880 0.00002 0.00000 -0.00198 -0.00198 2.96683 D26 0.08468 -0.00008 0.00000 -0.00566 -0.00565 0.07903 D27 -0.62052 0.00003 0.00000 -0.00121 -0.00120 -0.62173 D28 2.77854 -0.00008 0.00000 -0.00489 -0.00488 2.77366 D29 1.13272 0.00005 0.00000 -0.00086 -0.00087 1.13185 D30 -1.75141 -0.00006 0.00000 -0.00453 -0.00454 -1.75595 D31 2.78260 -0.00004 0.00000 -0.01157 -0.01156 2.77104 D32 -1.50203 0.00007 0.00000 -0.00931 -0.00931 -1.51134 D33 0.59624 0.00000 0.00000 -0.00964 -0.00964 0.58660 D34 -0.79590 -0.00008 0.00000 -0.01164 -0.01163 -0.80753 D35 1.20265 0.00003 0.00000 -0.00938 -0.00937 1.19328 D36 -2.98227 -0.00004 0.00000 -0.00971 -0.00970 -2.99197 D37 0.98117 -0.00001 0.00000 -0.00988 -0.00988 0.97130 D38 2.97972 0.00010 0.00000 -0.00762 -0.00762 2.97210 D39 -1.20519 0.00003 0.00000 -0.00795 -0.00795 -1.21315 D40 0.95500 -0.00005 0.00000 -0.00309 -0.00308 0.95192 D41 -0.98271 -0.00003 0.00000 -0.00382 -0.00382 -0.98653 D42 3.05548 0.00003 0.00000 -0.00195 -0.00194 3.05354 D43 -1.16407 0.00000 0.00000 -0.00098 -0.00098 -1.16505 D44 -3.10178 0.00002 0.00000 -0.00171 -0.00172 -3.10350 D45 0.93640 0.00008 0.00000 0.00016 0.00016 0.93657 D46 3.06535 -0.00014 0.00000 -0.00314 -0.00314 3.06221 D47 1.12764 -0.00013 0.00000 -0.00387 -0.00388 1.12376 D48 -1.11736 -0.00006 0.00000 -0.00201 -0.00200 -1.11936 D49 -0.00229 0.00001 0.00000 0.00639 0.00639 0.00410 D50 -2.88690 -0.00011 0.00000 0.00135 0.00134 -2.88555 D51 2.88279 0.00011 0.00000 0.00997 0.00997 2.89276 D52 -0.00182 -0.00001 0.00000 0.00492 0.00492 0.00311 D53 -0.62962 0.00001 0.00000 0.01047 0.01049 -0.61913 D54 -2.64229 0.00000 0.00000 0.00824 0.00825 -2.63404 D55 1.57081 0.00018 0.00000 0.01006 0.01006 1.58087 D56 -0.01384 0.00008 0.00000 0.01369 0.01370 -0.00014 D57 -2.09051 0.00002 0.00000 0.01506 0.01506 -2.07545 D58 2.16335 0.00006 0.00000 0.01476 0.01476 2.17810 D59 -2.19278 0.00011 0.00000 0.01439 0.01441 -2.17837 D60 2.01373 0.00005 0.00000 0.01575 0.01577 2.02951 D61 -0.01560 0.00009 0.00000 0.01546 0.01547 -0.00013 D62 2.05977 0.00010 0.00000 0.01482 0.01482 2.07459 D63 -0.01690 0.00004 0.00000 0.01618 0.01618 -0.00072 D64 -2.04623 0.00008 0.00000 0.01588 0.01588 -2.03035 D65 -0.31353 -0.00005 0.00000 -0.01267 -0.01269 -0.32622 D66 -1.83538 -0.00008 0.00000 -0.00151 -0.00151 -1.83689 D67 0.09733 0.00004 0.00000 0.00174 0.00174 0.09907 D68 2.80415 -0.00011 0.00000 -0.00185 -0.00186 2.80229 D69 1.29749 -0.00006 0.00000 -0.00298 -0.00298 1.29451 D70 -3.05299 0.00007 0.00000 0.00027 0.00027 -3.05272 D71 -0.34617 -0.00009 0.00000 -0.00332 -0.00332 -0.34950 D72 -0.16381 0.00003 0.00000 0.00128 0.00128 -0.16253 D73 2.98557 0.00001 0.00000 0.00259 0.00259 2.98815 D74 -0.00015 -0.00009 0.00000 0.00378 0.00378 0.00362 D75 1.81698 0.00013 0.00000 0.00132 0.00132 1.81830 D76 -1.79832 0.00013 0.00000 0.00925 0.00926 -1.78907 D77 -1.81429 -0.00033 0.00000 -0.00148 -0.00149 -1.81578 D78 0.00284 -0.00012 0.00000 -0.00394 -0.00394 -0.00110 D79 2.67073 -0.00011 0.00000 0.00399 0.00399 2.67472 D80 1.79902 -0.00020 0.00000 0.00163 0.00162 1.80064 D81 -2.66703 0.00001 0.00000 -0.00083 -0.00084 -2.66787 D82 0.00085 0.00002 0.00000 0.00710 0.00710 0.00795 D83 2.36149 0.00021 0.00000 0.00900 0.00900 2.37049 D84 -1.30460 0.00001 0.00000 0.00485 0.00485 -1.29975 D85 1.83052 0.00006 0.00000 0.00232 0.00231 1.83284 D86 -1.29950 -0.00011 0.00000 -0.00098 -0.00099 -1.30049 D87 -0.10208 0.00018 0.00000 0.00495 0.00495 -0.09713 D88 3.05108 0.00000 0.00000 0.00164 0.00165 3.05273 D89 -2.80718 0.00017 0.00000 -0.00209 -0.00209 -2.80927 D90 0.34598 0.00000 0.00000 -0.00539 -0.00539 0.34059 D91 0.16562 -0.00012 0.00000 -0.00382 -0.00382 0.16180 D92 -2.98628 0.00003 0.00000 -0.00086 -0.00087 -2.98715 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.033103 0.001800 NO RMS Displacement 0.005697 0.001200 NO Predicted change in Energy=-1.925682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391329 1.376548 0.122673 2 6 0 -1.347282 -1.345082 0.343894 3 6 0 -1.117418 -0.582441 1.484688 4 6 0 -1.137521 0.815611 1.370542 5 1 0 -1.245563 2.445445 -0.014739 6 1 0 -1.172479 -2.417684 0.384396 7 1 0 -0.699467 -1.045222 2.374610 8 1 0 -0.732503 1.428669 2.171139 9 6 0 -2.336902 -0.857326 -0.694285 10 1 0 -2.142209 -1.330178 -1.662561 11 1 0 -3.328568 -1.212247 -0.384119 12 6 0 -2.362124 0.695652 -0.820764 13 1 0 -3.365808 1.063791 -0.570185 14 1 0 -2.180143 1.012203 -1.853197 15 6 0 1.499945 -1.096407 0.153041 16 6 0 0.474474 -0.751669 -0.856495 17 6 0 0.456597 0.637420 -0.977056 18 6 0 1.468484 1.178953 -0.044379 19 8 0 1.970935 0.103200 0.698905 20 1 0 0.199251 -1.468708 -1.618150 21 1 0 0.158813 1.207299 -1.846665 22 8 0 1.914053 -2.163891 0.517695 23 8 0 1.853933 2.303670 0.130457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730961 0.000000 3 C 2.401614 1.391355 0.000000 4 C 1.391491 2.401374 1.402848 0.000000 5 H 1.087506 3.808813 3.381241 2.141737 0.000000 6 H 3.809540 1.087507 2.140512 3.380518 4.880027 7 H 3.378589 2.152530 1.086651 2.159338 4.265204 8 H 2.152436 3.377939 2.159615 1.086663 2.464777 9 C 2.559633 1.514949 2.512096 2.915603 3.544164 10 H 3.328250 2.158238 3.393300 3.848833 4.215995 11 H 3.272857 2.114980 2.962816 3.462907 4.225406 12 C 1.515301 2.559478 2.915120 2.513139 2.226693 13 H 2.115759 3.273020 3.462346 2.965346 2.590931 14 H 2.158480 3.328311 3.848863 3.393848 2.511483 15 C 3.804720 2.864431 2.981281 3.477693 4.484494 16 C 2.994879 2.260944 2.836176 3.164584 3.726744 17 C 2.273883 2.988177 3.166349 2.843270 2.663148 18 C 2.871494 3.801321 3.482447 2.987521 2.995151 19 O 3.641191 3.637872 3.259675 3.259006 4.042432 20 H 3.695388 2.501333 3.485211 3.992162 4.469789 21 H 2.511947 3.685311 3.991221 3.490605 2.619395 22 O 4.859661 3.367041 3.553291 4.349355 5.613612 23 O 3.375106 4.858675 4.358039 3.563837 3.106133 6 7 8 9 10 6 H 0.000000 7 H 2.463401 0.000000 8 H 4.263855 2.482465 0.000000 9 C 2.225792 3.483478 4.001315 0.000000 10 H 2.512584 4.296679 4.929073 1.095013 0.000000 11 H 2.586970 3.814532 4.499259 1.097985 1.748075 12 C 3.544083 4.000686 3.484891 1.558324 2.204761 13 H 4.224048 4.497681 3.818676 2.182828 2.901994 14 H 4.217384 4.929478 4.297020 2.205173 2.350431 15 C 2.990175 3.126564 3.928430 3.936562 4.076315 16 C 2.651013 3.450268 3.921382 2.818034 2.798472 17 C 3.720363 3.924466 3.457046 3.180859 3.330939 18 C 4.482670 3.936810 3.132926 4.364604 4.685227 19 O 4.041636 3.355280 3.351555 4.628288 4.954699 20 H 2.606222 4.114507 4.860214 2.767560 2.345975 21 H 4.459874 4.861035 4.121432 3.437914 3.430362 22 O 3.099816 3.395591 4.758637 4.609407 4.679942 23 O 5.613808 4.771913 3.408763 5.313680 5.691126 11 12 13 14 15 11 H 0.000000 12 C 2.182831 0.000000 13 H 2.283935 1.098042 0.000000 14 H 2.902627 1.095098 1.747736 0.000000 15 C 4.859681 4.367534 5.372622 4.691937 0.000000 16 C 3.859844 3.184699 4.257421 3.339409 1.479729 17 C 4.254447 2.823652 3.867572 2.803655 2.317726 18 C 5.370751 3.938263 4.864166 4.075795 2.284125 19 O 5.566693 4.629880 5.569034 4.956909 1.399592 20 H 3.746213 3.446872 4.496825 3.445531 2.228796 21 H 4.489440 2.769365 3.751393 2.347088 3.332345 22 O 5.404070 5.315463 6.283180 5.698345 1.201657 23 O 6.283691 4.611473 5.410535 4.677236 3.418530 16 17 18 19 20 16 C 0.000000 17 C 1.394426 0.000000 18 C 2.318380 1.478870 0.000000 19 O 2.321522 2.321088 1.400775 0.000000 20 H 1.081671 2.216530 3.331338 3.313382 0.000000 21 H 2.217574 1.081507 2.228065 3.314022 2.686051 22 O 2.440318 3.493680 3.418927 2.275033 2.825891 23 O 3.494579 2.440394 1.201719 2.275717 4.475091 21 22 23 21 H 0.000000 22 O 4.476157 0.000000 23 O 2.825681 4.484715 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 -1.310164 -1.365561 -0.304711 2 6 0 -1.305861 1.365365 -0.291365 3 6 0 -0.929099 0.706544 -1.457501 4 6 0 -0.928862 -0.696291 -1.463562 5 1 0 -1.155676 -2.440153 -0.241050 6 1 0 -1.153131 2.439835 -0.221661 7 1 0 -0.423337 1.249662 -2.251250 8 1 0 -0.420567 -1.232785 -2.260208 9 6 0 -2.395732 0.776663 0.580807 10 1 0 -2.324236 1.167510 1.601189 11 1 0 -3.353626 1.142933 0.188560 12 6 0 -2.398303 -0.781641 0.573428 13 1 0 -3.357747 -1.140975 0.178405 14 1 0 -2.327991 -1.182891 1.589938 15 6 0 1.506021 1.141136 0.206636 16 6 0 0.380417 0.696864 1.058243 17 6 0 0.381920 -0.697561 1.059538 18 6 0 1.506326 -1.142989 0.208444 19 8 0 2.064682 -0.000591 -0.379210 20 1 0 0.003006 1.342098 1.840065 21 1 0 0.000370 -1.343951 1.838164 22 8 0 1.933577 2.241624 -0.017193 23 8 0 1.935861 -2.243089 -0.013834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239216 0.8494524 0.6477316 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6646551403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000397 0.000103 0.000152 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683389634 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029963 -0.000305830 0.000120543 2 6 -0.000112966 -0.000191286 0.000020197 3 6 -0.000009337 0.000081775 0.000282763 4 6 -0.000203312 0.000307771 -0.000337710 5 1 -0.000060539 -0.000025901 0.000047894 6 1 -0.000053503 -0.000013245 -0.000017815 7 1 0.000078382 -0.000005916 -0.000039234 8 1 -0.000040095 -0.000017910 0.000028393 9 6 -0.000061333 0.000114783 -0.000066168 10 1 -0.000005047 -0.000037674 -0.000086152 11 1 0.000008386 -0.000011111 -0.000025574 12 6 0.000111456 0.000077353 0.000087947 13 1 0.000027569 0.000029634 0.000035059 14 1 0.000023358 -0.000026098 -0.000018811 15 6 0.000050049 0.000057807 -0.000120217 16 6 -0.000171521 0.000519147 0.000032005 17 6 -0.000313721 -0.000280045 0.000219878 18 6 0.000099279 -0.000195880 -0.000066301 19 8 0.000134056 0.000103842 -0.000081744 20 1 0.000239814 -0.000061301 -0.000013458 21 1 0.000197368 0.000030059 -0.000093598 22 8 0.000066565 -0.000154269 0.000057584 23 8 -0.000034870 0.000004293 0.000034519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519147 RMS 0.000140143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312113 RMS 0.000062897 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 25 26 28 29 31 32 36 37 38 39 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02895 0.00010 0.00242 0.00672 0.01059 Eigenvalues --- 0.01342 0.01448 0.01668 0.01757 0.02180 Eigenvalues --- 0.02408 0.02560 0.02659 0.03025 0.03418 Eigenvalues --- 0.03563 0.03741 0.03970 0.04053 0.04357 Eigenvalues --- 0.04479 0.04898 0.05258 0.05788 0.06416 Eigenvalues --- 0.06599 0.06801 0.07381 0.08204 0.08770 Eigenvalues --- 0.10084 0.10545 0.11800 0.12393 0.13384 Eigenvalues --- 0.14356 0.16738 0.17840 0.19764 0.21493 Eigenvalues --- 0.21801 0.22818 0.23470 0.26656 0.28327 Eigenvalues --- 0.28803 0.31063 0.31962 0.32166 0.33186 Eigenvalues --- 0.33819 0.33872 0.34100 0.34316 0.34819 Eigenvalues --- 0.34896 0.36293 0.36457 0.39217 0.43152 Eigenvalues --- 0.52924 0.92964 0.942951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R15 D4 D81 1 0.59638 0.53359 0.14172 -0.12750 -0.12540 D90 D83 D71 D3 D28 1 -0.12192 -0.12191 0.12155 -0.11818 0.11679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05535 -0.09019 0.00007 -0.02895 2 R2 0.00248 0.00011 -0.00001 0.00010 3 R3 0.01890 -0.00576 0.00009 0.00242 4 R4 -0.44888 0.59638 -0.00004 0.00672 5 R5 0.05677 -0.07828 0.00001 0.01059 6 R6 0.00248 0.00049 0.00001 0.01342 7 R7 0.02373 -0.02880 -0.00001 0.01448 8 R8 -0.46840 0.53359 0.00007 0.01668 9 R9 -0.04256 0.07737 -0.00002 0.01757 10 R10 -0.00025 0.00048 0.00003 0.02180 11 R11 -0.00025 0.00050 0.00006 0.02408 12 R12 -0.00289 0.00050 0.00003 0.02560 13 R13 -0.00204 0.00053 0.00002 0.02659 14 R14 0.00618 0.00053 -0.00007 0.03025 15 R15 0.07462 0.14172 0.00002 0.03418 16 R16 -0.00180 -0.00027 -0.00001 0.03563 17 R17 0.00048 0.00163 0.00005 0.03741 18 R18 0.01697 -0.01480 -0.00003 0.03970 19 R19 0.00317 0.00806 -0.00002 0.04053 20 R20 -0.00182 0.00026 0.00006 0.04357 21 R21 0.06632 -0.11639 0.00006 0.04479 22 R22 0.01420 -0.00672 -0.00007 0.04898 23 R23 0.01694 -0.01830 0.00006 0.05258 24 R24 0.00691 -0.00091 -0.00008 0.05788 25 R25 0.00242 0.00899 0.00000 0.06416 26 R26 -0.00186 0.00052 -0.00004 0.06599 27 A1 -0.02517 -0.00335 0.00004 0.06801 28 A2 -0.02038 0.04052 0.00008 0.07381 29 A3 0.01017 -0.03320 0.00006 0.08204 30 A4 -0.01484 0.00905 0.00002 0.08770 31 A5 0.05211 -0.01400 0.00011 0.10084 32 A6 0.08058 -0.06031 0.00001 0.10545 33 A7 -0.02355 0.00307 0.00008 0.11800 34 A8 -0.02730 0.03801 -0.00011 0.12393 35 A9 0.01999 -0.01927 0.00008 0.13384 36 A10 -0.00769 0.01075 0.00001 0.14356 37 A11 0.04083 -0.04445 -0.00002 0.16738 38 A12 0.07459 -0.05528 0.00007 0.17840 39 A13 -0.01880 0.01796 0.00022 0.19764 40 A14 0.00819 0.00293 0.00000 0.21493 41 A15 0.02253 -0.02279 -0.00021 0.21801 42 A16 -0.01989 0.00429 -0.00010 0.22818 43 A17 0.01075 0.00747 -0.00008 0.23470 44 A18 0.02192 -0.01343 -0.00023 0.26656 45 A19 0.00061 0.01692 0.00003 0.28327 46 A20 0.00288 -0.01784 0.00001 0.28803 47 A21 -0.01197 0.01257 -0.00033 0.31063 48 A22 0.01032 -0.00161 -0.00005 0.31962 49 A23 -0.00689 -0.00499 0.00012 0.32166 50 A24 0.00709 -0.00692 0.00007 0.33186 51 A25 -0.06114 0.08196 -0.00024 0.33819 52 A26 -0.02632 0.01064 0.00002 0.33872 53 A27 0.01172 -0.01935 0.00001 0.34100 54 A28 -0.00039 0.01224 -0.00001 0.34316 55 A29 0.00562 -0.01066 -0.00011 0.34819 56 A30 0.00783 0.00978 0.00001 0.34896 57 A31 0.00385 -0.00533 0.00001 0.36293 58 A32 0.00665 -0.00919 -0.00003 0.36457 59 A33 -0.00715 0.00182 0.00002 0.39217 60 A34 0.00054 0.00771 0.00037 0.43152 61 A35 0.04157 -0.06601 -0.00004 0.52924 62 A36 0.01034 -0.02000 0.00019 0.92964 63 A37 0.10151 -0.01495 0.00012 0.94295 64 A38 -0.01006 0.01061 0.000001000.00000 65 A39 -0.00804 0.02037 0.000001000.00000 66 A40 -0.05679 0.01546 0.000001000.00000 67 A41 0.02030 -0.02113 0.000001000.00000 68 A42 0.03966 -0.09004 0.000001000.00000 69 A43 0.10104 -0.01553 0.000001000.00000 70 A44 -0.00895 0.03812 0.000001000.00000 71 A45 -0.06261 0.00262 0.000001000.00000 72 A46 -0.00534 0.01526 0.000001000.00000 73 A47 0.00600 -0.02356 0.000001000.00000 74 A48 -0.00709 0.00842 0.000001000.00000 75 A49 0.00112 0.01549 0.000001000.00000 76 A50 0.01389 -0.00675 0.000001000.00000 77 A51 -0.07508 -0.00192 0.000001000.00000 78 D1 -0.04052 0.00060 0.000001000.00000 79 D2 0.01909 -0.00873 0.000001000.00000 80 D3 0.11555 -0.11818 0.000001000.00000 81 D4 0.17516 -0.12750 0.000001000.00000 82 D5 0.01967 -0.03750 0.000001000.00000 83 D6 0.07929 -0.04683 0.000001000.00000 84 D7 -0.12175 0.09494 0.000001000.00000 85 D8 -0.12276 0.07526 0.000001000.00000 86 D9 -0.11194 0.06450 0.000001000.00000 87 D10 0.03324 -0.01783 0.000001000.00000 88 D11 0.03223 -0.03751 0.000001000.00000 89 D12 0.04305 -0.04828 0.000001000.00000 90 D13 -0.06573 0.02828 0.000001000.00000 91 D14 -0.06675 0.00860 0.000001000.00000 92 D15 -0.05593 -0.00217 0.000001000.00000 93 D16 0.00865 0.01452 0.000001000.00000 94 D17 -0.00201 0.01304 0.000001000.00000 95 D18 -0.01466 0.00635 0.000001000.00000 96 D19 -0.00063 -0.00188 0.000001000.00000 97 D20 -0.01129 -0.00336 0.000001000.00000 98 D21 -0.02394 -0.01005 0.000001000.00000 99 D22 0.00955 -0.00754 0.000001000.00000 100 D23 -0.00111 -0.00902 0.000001000.00000 101 D24 -0.01376 -0.01571 0.000001000.00000 102 D25 0.03195 -0.02525 0.000001000.00000 103 D26 -0.02371 -0.01355 0.000001000.00000 104 D27 -0.11417 0.10510 0.000001000.00000 105 D28 -0.16984 0.11679 0.000001000.00000 106 D29 -0.02132 0.03833 0.000001000.00000 107 D30 -0.07698 0.05003 0.000001000.00000 108 D31 0.07789 -0.09861 0.000001000.00000 109 D32 0.09200 -0.10177 0.000001000.00000 110 D33 0.09553 -0.11466 0.000001000.00000 111 D34 -0.06878 0.02668 0.000001000.00000 112 D35 -0.05468 0.02353 0.000001000.00000 113 D36 -0.05114 0.01064 0.000001000.00000 114 D37 0.01553 -0.05096 0.000001000.00000 115 D38 0.02963 -0.05411 0.000001000.00000 116 D39 0.03317 -0.06700 0.000001000.00000 117 D40 -0.00023 -0.02120 0.000001000.00000 118 D41 -0.00815 -0.00187 0.000001000.00000 119 D42 0.01045 -0.00778 0.000001000.00000 120 D43 0.00760 -0.00672 0.000001000.00000 121 D44 -0.00032 0.01260 0.000001000.00000 122 D45 0.01827 0.00669 0.000001000.00000 123 D46 -0.00717 0.00142 0.000001000.00000 124 D47 -0.01509 0.02075 0.000001000.00000 125 D48 0.00351 0.01484 0.000001000.00000 126 D49 0.00924 0.01263 0.000001000.00000 127 D50 -0.04857 0.01883 0.000001000.00000 128 D51 0.06260 0.00478 0.000001000.00000 129 D52 0.00480 0.01098 0.000001000.00000 130 D53 0.05529 -0.04457 0.000001000.00000 131 D54 0.04594 -0.03102 0.000001000.00000 132 D55 0.03498 -0.01914 0.000001000.00000 133 D56 0.01658 0.01272 0.000001000.00000 134 D57 0.01472 0.03745 0.000001000.00000 135 D58 0.00205 0.04472 0.000001000.00000 136 D59 0.03029 -0.01544 0.000001000.00000 137 D60 0.02842 0.00929 0.000001000.00000 138 D61 0.01576 0.01656 0.000001000.00000 139 D62 0.01741 -0.00638 0.000001000.00000 140 D63 0.01554 0.01835 0.000001000.00000 141 D64 0.00288 0.02562 0.000001000.00000 142 D65 0.06838 -0.02766 0.000001000.00000 143 D66 -0.05174 0.03059 0.000001000.00000 144 D67 -0.02707 -0.01387 0.000001000.00000 145 D68 -0.19373 0.08355 0.000001000.00000 146 D69 -0.04699 0.06859 0.000001000.00000 147 D70 -0.02232 0.02413 0.000001000.00000 148 D71 -0.18898 0.12155 0.000001000.00000 149 D72 0.03978 0.04449 0.000001000.00000 150 D73 0.03561 0.01065 0.000001000.00000 151 D74 0.00058 -0.00194 0.000001000.00000 152 D75 0.04964 -0.09629 0.000001000.00000 153 D76 -0.12131 0.03518 0.000001000.00000 154 D77 -0.04622 0.07596 0.000001000.00000 155 D78 0.00284 -0.01839 0.000001000.00000 156 D79 -0.16811 0.11308 0.000001000.00000 157 D80 0.11725 -0.03105 0.000001000.00000 158 D81 0.16631 -0.12540 0.000001000.00000 159 D82 -0.00464 0.00608 0.000001000.00000 160 D83 0.09771 -0.12191 0.000001000.00000 161 D84 -0.08716 -0.00528 0.000001000.00000 162 D85 0.05730 -0.00294 0.000001000.00000 163 D86 0.05393 -0.05310 0.000001000.00000 164 D87 0.02232 0.04486 0.000001000.00000 165 D88 0.01895 -0.00530 0.000001000.00000 166 D89 0.19803 -0.07175 0.000001000.00000 167 D90 0.19466 -0.12192 0.000001000.00000 168 D91 -0.03812 -0.05718 0.000001000.00000 169 D92 -0.03518 -0.01256 0.000001000.00000 RFO step: Lambda0=1.703130134D-07 Lambda=-8.05453033D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00516274 RMS(Int)= 0.00002741 Iteration 2 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000903 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62954 -0.00031 0.00000 -0.00185 -0.00185 2.62769 R2 2.05509 -0.00004 0.00000 -0.00016 -0.00016 2.05493 R3 2.86350 -0.00017 0.00000 -0.00220 -0.00219 2.86131 R4 4.29702 0.00009 0.00000 -0.00719 -0.00720 4.28982 R5 2.62928 0.00020 0.00000 0.00085 0.00085 2.63013 R6 2.05509 0.00000 0.00000 0.00005 0.00005 2.05514 R7 2.86284 0.00005 0.00000 0.00054 0.00053 2.86337 R8 4.27257 0.00017 0.00000 0.00472 0.00473 4.27730 R9 2.65100 0.00006 0.00000 0.00053 0.00053 2.65153 R10 2.05347 0.00000 0.00000 0.00000 0.00000 2.05347 R11 2.05349 0.00000 0.00000 0.00003 0.00003 2.05353 R12 2.06927 0.00008 0.00000 0.00036 0.00037 2.06964 R13 2.07489 -0.00001 0.00000 -0.00010 -0.00010 2.07479 R14 2.94481 -0.00006 0.00000 0.00025 0.00026 2.94506 R15 4.43325 0.00003 0.00000 -0.03027 -0.03027 4.40298 R16 2.07500 0.00000 0.00000 0.00006 0.00006 2.07506 R17 2.06943 0.00001 0.00000 -0.00002 -0.00002 2.06942 R18 2.79628 0.00008 0.00000 0.00047 0.00047 2.79675 R19 2.64485 -0.00001 0.00000 0.00046 0.00046 2.64531 R20 2.27080 0.00018 0.00000 0.00011 0.00011 2.27091 R21 2.63508 -0.00028 0.00000 -0.00165 -0.00166 2.63343 R22 2.04406 0.00001 0.00000 -0.00052 -0.00054 2.04353 R23 2.79466 0.00000 0.00000 0.00155 0.00155 2.79621 R24 2.04375 0.00004 0.00000 0.00037 0.00037 2.04412 R25 2.64708 -0.00010 0.00000 -0.00153 -0.00153 2.64555 R26 2.27092 0.00000 0.00000 -0.00007 -0.00007 2.27085 A1 2.07726 -0.00006 0.00000 -0.00114 -0.00114 2.07612 A2 2.08755 0.00007 0.00000 -0.00081 -0.00082 2.08673 A3 1.72587 0.00008 0.00000 0.00089 0.00090 1.72677 A4 2.03629 -0.00003 0.00000 0.00067 0.00068 2.03696 A5 1.72081 0.00002 0.00000 -0.00068 -0.00069 1.72012 A6 1.64434 -0.00005 0.00000 0.00283 0.00282 1.64716 A7 2.07547 0.00004 0.00000 0.00057 0.00057 2.07604 A8 2.08670 -0.00002 0.00000 0.00193 0.00192 2.08862 A9 1.72980 0.00003 0.00000 -0.00059 -0.00059 1.72921 A10 2.03540 -0.00002 0.00000 -0.00061 -0.00061 2.03479 A11 1.72048 0.00002 0.00000 0.00160 0.00161 1.72209 A12 1.64888 -0.00005 0.00000 -0.00541 -0.00542 1.64347 A13 2.06823 -0.00010 0.00000 0.00007 0.00006 2.06829 A14 2.09622 0.00003 0.00000 -0.00057 -0.00057 2.09565 A15 2.09044 0.00006 0.00000 0.00014 0.00015 2.09059 A16 2.06840 0.00005 0.00000 -0.00021 -0.00021 2.06819 A17 2.09585 0.00000 0.00000 0.00101 0.00101 2.09686 A18 2.09088 -0.00005 0.00000 -0.00083 -0.00082 2.09005 A19 1.92922 0.00001 0.00000 -0.00160 -0.00161 1.92761 A20 1.86745 0.00001 0.00000 0.00199 0.00201 1.86947 A21 1.96823 -0.00006 0.00000 -0.00034 -0.00038 1.96785 A22 1.84501 -0.00002 0.00000 -0.00023 -0.00024 1.84477 A23 1.94062 0.00003 0.00000 -0.00026 -0.00023 1.94039 A24 1.90757 0.00003 0.00000 0.00058 0.00058 1.90816 A25 1.75811 0.00000 0.00000 0.01042 0.01042 1.76853 A26 1.96807 0.00005 0.00000 0.00039 0.00036 1.96843 A27 1.86803 -0.00006 0.00000 -0.00204 -0.00202 1.86600 A28 1.92904 0.00000 0.00000 0.00112 0.00113 1.93016 A29 1.90751 0.00002 0.00000 0.00009 0.00010 1.90761 A30 1.94110 -0.00004 0.00000 -0.00045 -0.00044 1.94066 A31 1.84433 0.00002 0.00000 0.00084 0.00083 1.84516 A32 1.87508 -0.00001 0.00000 -0.00025 -0.00025 1.87483 A33 2.28209 0.00000 0.00000 0.00033 0.00034 2.28243 A34 2.12597 0.00000 0.00000 -0.00009 -0.00008 2.12588 A35 1.70624 0.00009 0.00000 0.00103 0.00103 1.70727 A36 1.87238 -0.00002 0.00000 -0.00191 -0.00191 1.87046 A37 1.56564 0.00001 0.00000 -0.00076 -0.00076 1.56488 A38 1.87544 0.00004 0.00000 0.00126 0.00127 1.87671 A39 2.09705 -0.00011 0.00000 -0.00189 -0.00188 2.09517 A40 2.20958 0.00003 0.00000 0.00136 0.00134 2.21092 A41 1.86754 0.00004 0.00000 0.00243 0.00242 1.86997 A42 1.70320 0.00010 0.00000 0.00227 0.00228 1.70548 A43 1.56463 -0.00001 0.00000 0.00179 0.00179 1.56642 A44 1.87704 -0.00003 0.00000 -0.00158 -0.00159 1.87545 A45 2.21175 0.00002 0.00000 0.00043 0.00042 2.21217 A46 2.09734 -0.00004 0.00000 -0.00192 -0.00193 2.09541 A47 1.87430 0.00010 0.00000 0.00136 0.00136 1.87566 A48 2.28357 -0.00005 0.00000 -0.00124 -0.00124 2.28233 A49 2.12529 -0.00004 0.00000 -0.00013 -0.00013 2.12516 A50 1.90771 -0.00010 0.00000 -0.00067 -0.00067 1.90704 A51 1.80096 -0.00001 0.00000 -0.00068 -0.00071 1.80025 D1 -2.96410 -0.00001 0.00000 -0.00082 -0.00082 -2.96491 D2 -0.07518 -0.00003 0.00000 -0.00106 -0.00106 -0.07625 D3 0.61547 0.00005 0.00000 0.00223 0.00222 0.61770 D4 -2.77880 0.00003 0.00000 0.00199 0.00198 -2.77682 D5 -1.13059 0.00005 0.00000 -0.00143 -0.00143 -1.13202 D6 1.75832 0.00002 0.00000 -0.00168 -0.00168 1.75665 D7 -0.58448 -0.00005 0.00000 -0.01143 -0.01143 -0.59591 D8 1.51366 -0.00004 0.00000 -0.01243 -0.01243 1.50123 D9 -2.76930 -0.00004 0.00000 -0.01199 -0.01199 -2.78129 D10 2.98508 0.00001 0.00000 -0.00802 -0.00802 2.97706 D11 -1.19996 0.00003 0.00000 -0.00902 -0.00902 -1.20898 D12 0.80026 0.00002 0.00000 -0.00858 -0.00858 0.79168 D13 1.20812 0.00003 0.00000 -0.00886 -0.00885 1.19927 D14 -2.97692 0.00004 0.00000 -0.00986 -0.00986 -2.98678 D15 -0.97670 0.00003 0.00000 -0.00942 -0.00942 -0.98611 D16 0.97958 0.00004 0.00000 -0.00028 -0.00028 0.97930 D17 -0.95816 0.00002 0.00000 -0.00007 -0.00007 -0.95823 D18 -3.05970 0.00006 0.00000 0.00145 0.00144 -3.05826 D19 3.09744 0.00000 0.00000 -0.00142 -0.00141 3.09603 D20 1.15970 -0.00001 0.00000 -0.00120 -0.00120 1.15850 D21 -0.94184 0.00003 0.00000 0.00031 0.00031 -0.94153 D22 -1.12981 -0.00004 0.00000 -0.00025 -0.00024 -1.13005 D23 -3.06756 -0.00005 0.00000 -0.00003 -0.00003 -3.06758 D24 1.11409 -0.00001 0.00000 0.00148 0.00148 1.11557 D25 2.96683 0.00003 0.00000 -0.00049 -0.00048 2.96635 D26 0.07903 0.00005 0.00000 0.00107 0.00107 0.08010 D27 -0.62173 0.00003 0.00000 0.00402 0.00403 -0.61770 D28 2.77366 0.00005 0.00000 0.00557 0.00558 2.77924 D29 1.13185 -0.00003 0.00000 -0.00220 -0.00221 1.12965 D30 -1.75595 -0.00001 0.00000 -0.00065 -0.00066 -1.75661 D31 2.77104 -0.00001 0.00000 -0.01488 -0.01487 2.75617 D32 -1.51134 -0.00002 0.00000 -0.01487 -0.01486 -1.52620 D33 0.58660 -0.00001 0.00000 -0.01303 -0.01303 0.57357 D34 -0.80753 0.00001 0.00000 -0.01020 -0.01019 -0.81772 D35 1.19328 0.00000 0.00000 -0.01018 -0.01018 1.18310 D36 -2.99197 0.00000 0.00000 -0.00835 -0.00835 -3.00032 D37 0.97130 0.00000 0.00000 -0.01135 -0.01133 0.95996 D38 2.97210 -0.00001 0.00000 -0.01134 -0.01132 2.96078 D39 -1.21315 -0.00001 0.00000 -0.00950 -0.00949 -1.22264 D40 0.95192 0.00011 0.00000 0.00118 0.00118 0.95310 D41 -0.98653 0.00003 0.00000 -0.00008 -0.00008 -0.98660 D42 3.05354 0.00001 0.00000 -0.00077 -0.00076 3.05278 D43 -1.16505 0.00006 0.00000 0.00029 0.00029 -1.16476 D44 -3.10350 -0.00002 0.00000 -0.00096 -0.00097 -3.10446 D45 0.93657 -0.00005 0.00000 -0.00166 -0.00165 0.93492 D46 3.06221 0.00008 0.00000 0.00179 0.00179 3.06400 D47 1.12376 0.00001 0.00000 0.00054 0.00053 1.12430 D48 -1.11936 -0.00002 0.00000 -0.00016 -0.00015 -1.11951 D49 0.00410 -0.00003 0.00000 0.00148 0.00148 0.00557 D50 -2.88555 -0.00001 0.00000 0.00145 0.00145 -2.88411 D51 2.89276 -0.00005 0.00000 -0.00018 -0.00018 2.89258 D52 0.00311 -0.00004 0.00000 -0.00020 -0.00020 0.00290 D53 -0.61913 -0.00003 0.00000 0.00631 0.00635 -0.61279 D54 -2.63404 -0.00003 0.00000 0.00488 0.00490 -2.62914 D55 1.58087 -0.00007 0.00000 0.00446 0.00447 1.58534 D56 -0.00014 -0.00001 0.00000 0.01532 0.01532 0.01518 D57 -2.07545 0.00002 0.00000 0.01757 0.01757 -2.05788 D58 2.17810 0.00000 0.00000 0.01675 0.01675 2.19485 D59 -2.17837 -0.00001 0.00000 0.01792 0.01792 -2.16045 D60 2.02951 0.00002 0.00000 0.02016 0.02017 2.04968 D61 -0.00013 0.00000 0.00000 0.01935 0.01935 0.01922 D62 2.07459 -0.00002 0.00000 0.01800 0.01800 2.09259 D63 -0.00072 0.00001 0.00000 0.02024 0.02025 0.01953 D64 -2.03035 -0.00001 0.00000 0.01943 0.01942 -2.01093 D65 -0.32622 -0.00003 0.00000 -0.01008 -0.01009 -0.33631 D66 -1.83689 -0.00005 0.00000 -0.00160 -0.00161 -1.83850 D67 0.09907 -0.00002 0.00000 -0.00294 -0.00294 0.09613 D68 2.80229 -0.00009 0.00000 -0.00098 -0.00099 2.80130 D69 1.29451 0.00001 0.00000 -0.00171 -0.00171 1.29280 D70 -3.05272 0.00003 0.00000 -0.00305 -0.00304 -3.05577 D71 -0.34950 -0.00004 0.00000 -0.00109 -0.00110 -0.35059 D72 -0.16253 0.00003 0.00000 0.00165 0.00165 -0.16088 D73 2.98815 -0.00001 0.00000 0.00175 0.00174 2.98990 D74 0.00362 0.00001 0.00000 0.00103 0.00103 0.00465 D75 1.81830 0.00012 0.00000 0.00393 0.00393 1.82223 D76 -1.78907 -0.00002 0.00000 -0.00359 -0.00359 -1.79266 D77 -1.81578 -0.00011 0.00000 0.00014 0.00014 -1.81564 D78 -0.00110 0.00001 0.00000 0.00304 0.00304 0.00194 D79 2.67472 -0.00013 0.00000 -0.00448 -0.00448 2.67024 D80 1.80064 0.00002 0.00000 -0.00092 -0.00093 1.79971 D81 -2.66787 0.00013 0.00000 0.00198 0.00197 -2.66590 D82 0.00795 -0.00001 0.00000 -0.00554 -0.00555 0.00240 D83 2.37049 0.00013 0.00000 0.00578 0.00577 2.37627 D84 -1.29975 0.00003 0.00000 0.00786 0.00785 -1.29190 D85 1.83284 0.00007 0.00000 0.00085 0.00085 1.83368 D86 -1.30049 0.00004 0.00000 0.00246 0.00246 -1.29803 D87 -0.09713 0.00000 0.00000 -0.00224 -0.00224 -0.09937 D88 3.05273 -0.00003 0.00000 -0.00063 -0.00063 3.05210 D89 -2.80927 0.00011 0.00000 0.00395 0.00394 -2.80533 D90 0.34059 0.00008 0.00000 0.00556 0.00555 0.34614 D91 0.16180 -0.00002 0.00000 0.00035 0.00035 0.16215 D92 -2.98715 0.00001 0.00000 -0.00109 -0.00109 -2.98824 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.031252 0.001800 NO RMS Displacement 0.005162 0.001200 NO Predicted change in Energy=-3.977029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390190 1.376139 0.121743 2 6 0 -1.350130 -1.345120 0.346367 3 6 0 -1.119916 -0.580606 1.486384 4 6 0 -1.137176 0.817558 1.369741 5 1 0 -1.242717 2.444616 -0.016454 6 1 0 -1.177187 -2.417994 0.388278 7 1 0 -0.702437 -1.042822 2.376822 8 1 0 -0.730370 1.430468 2.169569 9 6 0 -2.333448 -0.857057 -0.698049 10 1 0 -2.125908 -1.324097 -1.666699 11 1 0 -3.326582 -1.218584 -0.400657 12 6 0 -2.364403 0.696531 -0.817228 13 1 0 -3.366840 1.060644 -0.555866 14 1 0 -2.191903 1.017861 -1.849803 15 6 0 1.500508 -1.096909 0.153292 16 6 0 0.473930 -0.752238 -0.855505 17 6 0 0.453633 0.635921 -0.976271 18 6 0 1.469352 1.177253 -0.046345 19 8 0 1.973570 0.103258 0.696758 20 1 0 0.198860 -1.470786 -1.615389 21 1 0 0.157948 1.205539 -1.847009 22 8 0 1.913997 -2.164269 0.519199 23 8 0 1.854581 2.302303 0.126567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730808 0.000000 3 C 2.400863 1.391804 0.000000 4 C 1.390514 2.402046 1.403128 0.000000 5 H 1.087423 3.808579 3.380173 2.140091 0.000000 6 H 3.809443 1.087531 2.141288 3.381371 4.879864 7 H 3.377833 2.152588 1.086652 2.159681 4.264023 8 H 2.152186 3.378174 2.159377 1.086680 2.463674 9 C 2.559093 1.515231 2.514126 2.917389 3.543347 10 H 3.321306 2.157477 3.392157 3.845028 4.207913 11 H 3.279497 2.116700 2.972762 3.474721 4.231919 12 C 1.514141 2.559501 2.913152 2.510690 2.226032 13 H 2.113253 3.266320 3.451544 2.956088 2.591958 14 H 2.158263 3.333980 3.851544 3.393823 2.509533 15 C 3.804352 2.867930 2.985017 3.478838 4.482911 16 C 2.993316 2.263449 2.838001 3.164118 3.724346 17 C 2.270075 2.987885 3.165544 2.840325 2.658991 18 C 2.871373 3.803428 3.484772 2.988088 2.993730 19 O 3.642217 3.642465 3.265093 3.261882 4.041674 20 H 3.694278 2.502728 3.486056 3.991555 4.468233 21 H 2.510342 3.686605 3.991836 3.489321 2.616888 22 O 4.859024 3.369778 3.556412 4.350216 5.611915 23 O 3.374365 4.860266 4.359805 3.563785 3.103862 6 7 8 9 10 6 H 0.000000 7 H 2.463898 0.000000 8 H 4.264189 2.482116 0.000000 9 C 2.225661 3.485618 4.003231 0.000000 10 H 2.513883 4.295979 4.924642 1.095208 0.000000 11 H 2.584744 3.825103 4.512633 1.097934 1.748031 12 C 3.544431 3.998679 3.482769 1.558460 2.204863 13 H 4.217453 4.486008 3.809953 2.183046 2.908754 14 H 4.224187 4.932472 4.296705 2.204969 2.350031 15 C 2.995085 3.130491 3.928081 3.934657 4.063849 16 C 2.654793 3.451987 3.919900 2.813743 2.782842 17 C 3.721285 3.924017 3.453908 3.173990 3.312460 18 C 4.485406 3.939179 3.132597 4.361699 4.669924 19 O 4.047115 3.361120 3.352901 4.627969 4.942569 20 H 2.608714 4.115001 4.858667 2.762383 2.329956 21 H 4.461959 4.861701 4.119781 3.432414 3.412853 22 O 3.104342 3.399137 4.757997 4.607742 4.669569 23 O 5.616166 4.774081 3.408214 5.310474 5.675462 11 12 13 14 15 11 H 0.000000 12 C 2.183343 0.000000 13 H 2.284861 1.098075 0.000000 14 H 2.896412 1.095089 1.748308 0.000000 15 C 4.860294 4.369883 5.371128 4.703036 0.000000 16 C 3.855937 3.186931 4.257680 3.350902 1.479978 17 C 4.249770 2.823172 3.866930 2.812081 2.318310 18 C 5.372760 3.939927 4.864356 4.084441 2.283120 19 O 5.571642 4.632724 5.568270 4.967156 1.399837 20 H 3.737368 3.450311 4.499438 3.458910 2.227623 21 H 4.484445 2.771604 3.756618 2.357336 3.332408 22 O 5.404084 5.317417 6.280372 5.709338 1.201715 23 O 6.286419 4.611841 5.410238 4.682933 3.417708 16 17 18 19 20 16 C 0.000000 17 C 1.393550 0.000000 18 C 2.317011 1.479692 0.000000 19 O 2.321705 2.322276 1.399965 0.000000 20 H 1.081387 2.216212 3.329889 3.312587 0.000000 21 H 2.217163 1.081702 2.227773 3.313949 2.686640 22 O 2.440787 3.494304 3.418087 2.275249 2.824727 23 O 3.492976 2.440438 1.201681 2.274879 4.473480 21 22 23 21 H 0.000000 22 O 4.476411 0.000000 23 O 2.824263 4.484190 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 -1.310322 -1.364135 -0.303897 2 6 0 -1.307491 1.366649 -0.292827 3 6 0 -0.931591 0.706289 -1.458907 4 6 0 -0.929886 -0.696831 -1.462993 5 1 0 -1.155021 -2.438510 -0.239938 6 1 0 -1.155594 2.441329 -0.224172 7 1 0 -0.426261 1.248958 -2.253240 8 1 0 -0.420766 -1.233144 -2.259258 9 6 0 -2.391759 0.777512 0.586494 10 1 0 -2.306536 1.162059 1.608425 11 1 0 -3.352659 1.150202 0.208032 12 6 0 -2.400374 -0.780840 0.570274 13 1 0 -3.357944 -1.134255 0.165396 14 1 0 -2.339117 -1.187631 1.585157 15 6 0 1.507625 1.140299 0.206080 16 6 0 0.381147 0.696508 1.057214 17 6 0 0.379138 -0.697040 1.057702 18 6 0 1.506210 -1.142819 0.208892 19 8 0 2.066881 -0.002250 -0.378179 20 1 0 0.004991 1.343234 1.838015 21 1 0 -0.000514 -1.343401 1.837549 22 8 0 1.935425 2.240568 -0.018674 23 8 0 1.934349 -2.243617 -0.012417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241829 0.8491813 0.6476321 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6665904454 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000132 0.000296 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683386512 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351820 0.000386598 -0.000167360 2 6 -0.000127561 0.000199447 0.000208738 3 6 -0.000129574 -0.000137749 -0.000212716 4 6 0.000068132 -0.000404470 0.000517617 5 1 -0.000111417 0.000054037 -0.000040978 6 1 0.000018223 0.000021917 0.000006114 7 1 -0.000002863 -0.000005516 -0.000004735 8 1 -0.000044908 0.000029594 -0.000014656 9 6 0.000015507 0.000069022 -0.000068153 10 1 -0.000191043 -0.000008241 0.000021828 11 1 0.000004326 0.000022055 0.000052023 12 6 -0.000269415 -0.000225201 -0.000183202 13 1 -0.000033606 -0.000024913 -0.000097640 14 1 0.000046062 -0.000004334 -0.000007878 15 6 -0.000057049 0.000038232 -0.000121159 16 6 0.000077922 -0.000392828 0.000332966 17 6 0.000311836 0.000357470 0.000194321 18 6 -0.000263206 0.000221512 -0.000056251 19 8 0.000056362 -0.000142241 -0.000141419 20 1 0.000103880 -0.000133360 -0.000153037 21 1 0.000099463 -0.000074904 -0.000009598 22 8 0.000019726 0.000007956 -0.000044437 23 8 0.000057382 0.000145917 -0.000010389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517617 RMS 0.000169072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480939 RMS 0.000083546 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 25 28 29 31 32 36 37 38 39 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02889 0.00082 0.00242 0.00760 0.00946 Eigenvalues --- 0.01352 0.01468 0.01718 0.01758 0.02187 Eigenvalues --- 0.02427 0.02541 0.02614 0.03018 0.03420 Eigenvalues --- 0.03563 0.03745 0.03968 0.04049 0.04391 Eigenvalues --- 0.04479 0.04938 0.05260 0.05722 0.06413 Eigenvalues --- 0.06606 0.06816 0.07387 0.08205 0.08770 Eigenvalues --- 0.10080 0.10540 0.11710 0.12430 0.13396 Eigenvalues --- 0.14361 0.16724 0.17832 0.19656 0.21457 Eigenvalues --- 0.21816 0.22814 0.23478 0.26632 0.28325 Eigenvalues --- 0.28788 0.31120 0.31856 0.32110 0.33182 Eigenvalues --- 0.33828 0.33871 0.34100 0.34330 0.34816 Eigenvalues --- 0.34884 0.36289 0.36458 0.39042 0.42092 Eigenvalues --- 0.52920 0.92945 0.942341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R15 D81 D4 1 0.59082 0.54750 0.13786 -0.12576 -0.12489 D83 D71 D28 D90 D33 1 -0.12162 0.12092 0.11631 -0.11579 -0.11569 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05591 -0.08855 0.00003 -0.02889 2 R2 0.00252 0.00027 0.00008 0.00082 3 R3 0.01925 -0.00350 0.00001 0.00242 4 R4 -0.44772 0.59082 -0.00001 0.00760 5 R5 0.05669 -0.07928 -0.00003 0.00946 6 R6 0.00248 0.00043 -0.00002 0.01352 7 R7 0.02364 -0.02735 0.00001 0.01468 8 R8 -0.46974 0.54750 0.00001 0.01718 9 R9 -0.04270 0.07792 0.00001 0.01758 10 R10 -0.00025 0.00057 0.00001 0.02187 11 R11 -0.00026 0.00054 -0.00011 0.02427 12 R12 -0.00319 0.00087 -0.00001 0.02541 13 R13 -0.00202 0.00059 -0.00003 0.02614 14 R14 0.00598 0.00011 0.00004 0.03018 15 R15 0.08195 0.13786 0.00004 0.03420 16 R16 -0.00182 -0.00038 -0.00001 0.03563 17 R17 0.00048 0.00163 -0.00007 0.03745 18 R18 0.01686 -0.01686 0.00007 0.03968 19 R19 0.00297 0.00870 0.00001 0.04049 20 R20 -0.00185 0.00058 -0.00011 0.04391 21 R21 0.06696 -0.11559 -0.00007 0.04479 22 R22 0.01468 -0.00538 0.00002 0.04938 23 R23 0.01669 -0.01829 -0.00004 0.05260 24 R24 0.00684 -0.00077 0.00007 0.05722 25 R25 0.00275 0.00852 -0.00004 0.06413 26 R26 -0.00185 0.00080 0.00002 0.06606 27 A1 -0.02500 -0.00441 -0.00003 0.06816 28 A2 -0.02054 0.03967 -0.00004 0.07387 29 A3 0.01016 -0.03114 0.00004 0.08205 30 A4 -0.01514 0.00913 -0.00001 0.08770 31 A5 0.05236 -0.01335 -0.00014 0.10080 32 A6 0.07989 -0.05798 -0.00001 0.10540 33 A7 -0.02359 0.00311 -0.00007 0.11710 34 A8 -0.02746 0.03918 0.00022 0.12430 35 A9 0.02020 -0.01931 -0.00009 0.13396 36 A10 -0.00731 0.01081 -0.00001 0.14361 37 A11 0.04052 -0.04645 0.00004 0.16724 38 A12 0.07576 -0.05745 0.00005 0.17832 39 A13 -0.01884 0.01668 -0.00011 0.19656 40 A14 0.00839 0.00373 -0.00021 0.21457 41 A15 0.02255 -0.02163 0.00034 0.21816 42 A16 -0.01987 0.00492 0.00020 0.22814 43 A17 0.01053 0.00669 0.00003 0.23478 44 A18 0.02215 -0.01358 -0.00015 0.26632 45 A19 0.00077 0.01700 0.00024 0.28325 46 A20 0.00249 -0.01843 0.00001 0.28788 47 A21 -0.01179 0.01269 0.00052 0.31120 48 A22 0.01053 -0.00176 -0.00044 0.31856 49 A23 -0.00691 -0.00462 0.00000 0.32110 50 A24 0.00691 -0.00675 0.00003 0.33182 51 A25 -0.06397 0.08395 0.00018 0.33828 52 A26 -0.02656 0.00979 0.00008 0.33871 53 A27 0.01221 -0.01961 0.00001 0.34100 54 A28 -0.00059 0.01280 -0.00007 0.34330 55 A29 0.00563 -0.00979 0.00017 0.34816 56 A30 0.00799 0.00928 -0.00003 0.34884 57 A31 0.00364 -0.00510 0.00004 0.36289 58 A32 0.00668 -0.00804 0.00002 0.36458 59 A33 -0.00722 0.00088 -0.00034 0.39042 60 A34 0.00059 0.00750 0.00021 0.42092 61 A35 0.04142 -0.06284 0.00008 0.52920 62 A36 0.01081 -0.02285 -0.00008 0.92945 63 A37 0.10182 -0.01876 0.00017 0.94234 64 A38 -0.01029 0.01007 0.000001000.00000 65 A39 -0.00759 0.01911 0.000001000.00000 66 A40 -0.05704 0.01894 0.000001000.00000 67 A41 0.01979 -0.01928 0.000001000.00000 68 A42 0.03925 -0.08308 0.000001000.00000 69 A43 0.10097 -0.01653 0.000001000.00000 70 A44 -0.00879 0.03862 0.000001000.00000 71 A45 -0.06330 0.00101 0.000001000.00000 72 A46 -0.00550 0.01377 0.000001000.00000 73 A47 0.00583 -0.02385 0.000001000.00000 74 A48 -0.00689 0.00818 0.000001000.00000 75 A49 0.00109 0.01610 0.000001000.00000 76 A50 0.01405 -0.00677 0.000001000.00000 77 A51 -0.07441 0.00152 0.000001000.00000 78 D1 -0.04033 -0.00106 0.000001000.00000 79 D2 0.01944 -0.01176 0.000001000.00000 80 D3 0.11510 -0.11419 0.000001000.00000 81 D4 0.17488 -0.12489 0.000001000.00000 82 D5 0.02014 -0.03740 0.000001000.00000 83 D6 0.07992 -0.04810 0.000001000.00000 84 D7 -0.11916 0.09269 0.000001000.00000 85 D8 -0.11993 0.07342 0.000001000.00000 86 D9 -0.10918 0.06304 0.000001000.00000 87 D10 0.03527 -0.01440 0.000001000.00000 88 D11 0.03450 -0.03367 0.000001000.00000 89 D12 0.04525 -0.04405 0.000001000.00000 90 D13 -0.06370 0.02981 0.000001000.00000 91 D14 -0.06447 0.01054 0.000001000.00000 92 D15 -0.05372 0.00017 0.000001000.00000 93 D16 0.00869 0.01665 0.000001000.00000 94 D17 -0.00205 0.01182 0.000001000.00000 95 D18 -0.01499 0.00660 0.000001000.00000 96 D19 -0.00033 -0.00011 0.000001000.00000 97 D20 -0.01107 -0.00493 0.000001000.00000 98 D21 -0.02401 -0.01015 0.000001000.00000 99 D22 0.00968 -0.00519 0.000001000.00000 100 D23 -0.00106 -0.01001 0.000001000.00000 101 D24 -0.01400 -0.01523 0.000001000.00000 102 D25 0.03214 -0.02741 0.000001000.00000 103 D26 -0.02400 -0.01890 0.000001000.00000 104 D27 -0.11538 0.10781 0.000001000.00000 105 D28 -0.17152 0.11631 0.000001000.00000 106 D29 -0.02091 0.03859 0.000001000.00000 107 D30 -0.07705 0.04709 0.000001000.00000 108 D31 0.08145 -0.09911 0.000001000.00000 109 D32 0.09567 -0.10268 0.000001000.00000 110 D33 0.09880 -0.11569 0.000001000.00000 111 D34 -0.06654 0.03086 0.000001000.00000 112 D35 -0.05233 0.02729 0.000001000.00000 113 D36 -0.04919 0.01429 0.000001000.00000 114 D37 0.01793 -0.05005 0.000001000.00000 115 D38 0.03215 -0.05362 0.000001000.00000 116 D39 0.03528 -0.06663 0.000001000.00000 117 D40 -0.00032 -0.01930 0.000001000.00000 118 D41 -0.00801 0.00007 0.000001000.00000 119 D42 0.01089 -0.00749 0.000001000.00000 120 D43 0.00753 -0.00424 0.000001000.00000 121 D44 -0.00017 0.01513 0.000001000.00000 122 D45 0.01873 0.00757 0.000001000.00000 123 D46 -0.00750 0.00431 0.000001000.00000 124 D47 -0.01519 0.02368 0.000001000.00000 125 D48 0.00371 0.01612 0.000001000.00000 126 D49 0.00879 0.00869 0.000001000.00000 127 D50 -0.04905 0.01635 0.000001000.00000 128 D51 0.06266 0.00400 0.000001000.00000 129 D52 0.00482 0.01166 0.000001000.00000 130 D53 0.05380 -0.04705 0.000001000.00000 131 D54 0.04474 -0.03277 0.000001000.00000 132 D55 0.03389 -0.02120 0.000001000.00000 133 D56 0.01279 0.01438 0.000001000.00000 134 D57 0.01042 0.03937 0.000001000.00000 135 D58 -0.00208 0.04612 0.000001000.00000 136 D59 0.02611 -0.01421 0.000001000.00000 137 D60 0.02375 0.01079 0.000001000.00000 138 D61 0.01124 0.01754 0.000001000.00000 139 D62 0.01311 -0.00528 0.000001000.00000 140 D63 0.01074 0.01972 0.000001000.00000 141 D64 -0.00176 0.02646 0.000001000.00000 142 D65 0.07084 -0.02738 0.000001000.00000 143 D66 -0.05153 0.02751 0.000001000.00000 144 D67 -0.02642 -0.01905 0.000001000.00000 145 D68 -0.19364 0.08308 0.000001000.00000 146 D69 -0.04679 0.06535 0.000001000.00000 147 D70 -0.02167 0.01880 0.000001000.00000 148 D71 -0.18890 0.12092 0.000001000.00000 149 D72 0.03950 0.04948 0.000001000.00000 150 D73 0.03533 0.01580 0.000001000.00000 151 D74 0.00038 -0.00526 0.000001000.00000 152 D75 0.04885 -0.09081 0.000001000.00000 153 D76 -0.12058 0.03255 0.000001000.00000 154 D77 -0.04636 0.07047 0.000001000.00000 155 D78 0.00210 -0.01507 0.000001000.00000 156 D79 -0.16732 0.10829 0.000001000.00000 157 D80 0.11793 -0.04021 0.000001000.00000 158 D81 0.16639 -0.12576 0.000001000.00000 159 D82 -0.00303 -0.00240 0.000001000.00000 160 D83 0.09666 -0.12162 0.000001000.00000 161 D84 -0.08896 -0.00069 0.000001000.00000 162 D85 0.05722 0.00180 0.000001000.00000 163 D86 0.05346 -0.04988 0.000001000.00000 164 D87 0.02293 0.04465 0.000001000.00000 165 D88 0.01917 -0.00704 0.000001000.00000 166 D89 0.19744 -0.06411 0.000001000.00000 167 D90 0.19368 -0.11579 0.000001000.00000 168 D91 -0.03829 -0.06045 0.000001000.00000 169 D92 -0.03500 -0.01444 0.000001000.00000 RFO step: Lambda0=2.296881969D-08 Lambda=-1.37494591D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00763774 RMS(Int)= 0.00004629 Iteration 2 RMS(Cart)= 0.00005346 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62769 0.00048 0.00000 0.00111 0.00112 2.62881 R2 2.05493 0.00004 0.00000 0.00011 0.00011 2.05505 R3 2.86131 0.00037 0.00000 0.00141 0.00141 2.86272 R4 4.28982 0.00006 0.00000 -0.00089 -0.00090 4.28892 R5 2.63013 -0.00020 0.00000 -0.00059 -0.00059 2.62954 R6 2.05514 -0.00002 0.00000 -0.00006 -0.00006 2.05508 R7 2.86337 0.00004 0.00000 -0.00013 -0.00015 2.86322 R8 4.27730 0.00020 0.00000 0.00173 0.00174 4.27903 R9 2.65153 -0.00006 0.00000 -0.00031 -0.00030 2.65123 R10 2.05347 0.00000 0.00000 0.00001 0.00001 2.05349 R11 2.05353 -0.00001 0.00000 -0.00002 -0.00002 2.05351 R12 2.06964 -0.00003 0.00000 -0.00019 -0.00018 2.06946 R13 2.07479 0.00001 0.00000 0.00011 0.00011 2.07490 R14 2.94506 -0.00009 0.00000 -0.00027 -0.00026 2.94480 R15 4.40298 0.00012 0.00000 0.02402 0.02403 4.42701 R16 2.07506 0.00000 0.00000 -0.00008 -0.00008 2.07498 R17 2.06942 0.00001 0.00000 0.00006 0.00006 2.06948 R18 2.79675 -0.00021 0.00000 -0.00060 -0.00060 2.79615 R19 2.64531 0.00005 0.00000 0.00020 0.00020 2.64551 R20 2.27091 -0.00002 0.00000 -0.00004 -0.00004 2.27088 R21 2.63343 0.00039 0.00000 0.00091 0.00089 2.63432 R22 2.04353 0.00019 0.00000 0.00050 0.00049 2.04401 R23 2.79621 -0.00017 0.00000 -0.00040 -0.00040 2.79581 R24 2.04412 -0.00005 0.00000 -0.00013 -0.00013 2.04399 R25 2.64555 0.00014 0.00000 0.00023 0.00023 2.64578 R26 2.27085 0.00015 0.00000 0.00007 0.00007 2.27092 A1 2.07612 0.00011 0.00000 0.00032 0.00032 2.07644 A2 2.08673 -0.00012 0.00000 0.00128 0.00127 2.08800 A3 1.72677 0.00003 0.00000 -0.00061 -0.00059 1.72617 A4 2.03696 -0.00002 0.00000 -0.00095 -0.00094 2.03603 A5 1.72012 -0.00002 0.00000 0.00063 0.00063 1.72076 A6 1.64716 0.00004 0.00000 -0.00155 -0.00157 1.64558 A7 2.07604 -0.00006 0.00000 0.00014 0.00014 2.07618 A8 2.08862 0.00007 0.00000 -0.00176 -0.00176 2.08686 A9 1.72921 0.00004 0.00000 0.00014 0.00015 1.72936 A10 2.03479 -0.00002 0.00000 0.00070 0.00070 2.03550 A11 1.72209 -0.00001 0.00000 -0.00091 -0.00089 1.72120 A12 1.64347 0.00001 0.00000 0.00292 0.00288 1.64635 A13 2.06829 0.00010 0.00000 -0.00013 -0.00015 2.06815 A14 2.09565 -0.00005 0.00000 0.00051 0.00051 2.09617 A15 2.09059 -0.00005 0.00000 -0.00005 -0.00004 2.09054 A16 2.06819 -0.00009 0.00000 0.00030 0.00029 2.06848 A17 2.09686 0.00000 0.00000 -0.00086 -0.00085 2.09601 A18 2.09005 0.00009 0.00000 0.00040 0.00041 2.09046 A19 1.92761 0.00001 0.00000 0.00128 0.00125 1.92886 A20 1.86947 -0.00003 0.00000 -0.00168 -0.00166 1.86781 A21 1.96785 0.00005 0.00000 0.00019 0.00014 1.96799 A22 1.84477 0.00000 0.00000 0.00025 0.00024 1.84501 A23 1.94039 -0.00001 0.00000 0.00028 0.00033 1.94072 A24 1.90816 -0.00001 0.00000 -0.00041 -0.00041 1.90774 A25 1.76853 0.00004 0.00000 -0.00958 -0.00961 1.75892 A26 1.96843 -0.00003 0.00000 -0.00002 -0.00007 1.96836 A27 1.86600 0.00007 0.00000 0.00152 0.00155 1.86755 A28 1.93016 -0.00001 0.00000 -0.00105 -0.00104 1.92912 A29 1.90761 -0.00005 0.00000 0.00005 0.00006 1.90767 A30 1.94066 0.00004 0.00000 0.00016 0.00018 1.94084 A31 1.84516 -0.00002 0.00000 -0.00064 -0.00065 1.84451 A32 1.87483 -0.00001 0.00000 0.00006 0.00006 1.87489 A33 2.28243 -0.00001 0.00000 0.00009 0.00010 2.28253 A34 2.12588 0.00003 0.00000 -0.00016 -0.00016 2.12572 A35 1.70727 0.00013 0.00000 -0.00298 -0.00297 1.70429 A36 1.87046 -0.00001 0.00000 0.00098 0.00097 1.87144 A37 1.56488 -0.00002 0.00000 0.00157 0.00157 1.56645 A38 1.87671 -0.00007 0.00000 -0.00039 -0.00039 1.87632 A39 2.09517 0.00001 0.00000 0.00103 0.00106 2.09622 A40 2.21092 0.00002 0.00000 -0.00057 -0.00059 2.21033 A41 1.86997 -0.00008 0.00000 -0.00115 -0.00118 1.86879 A42 1.70548 0.00005 0.00000 0.00243 0.00245 1.70792 A43 1.56642 0.00002 0.00000 -0.00180 -0.00180 1.56462 A44 1.87545 0.00011 0.00000 0.00050 0.00051 1.87596 A45 2.21217 -0.00004 0.00000 -0.00034 -0.00035 2.21182 A46 2.09541 -0.00007 0.00000 0.00028 0.00028 2.09569 A47 1.87566 -0.00016 0.00000 -0.00042 -0.00043 1.87523 A48 2.28233 0.00005 0.00000 0.00019 0.00020 2.28253 A49 2.12516 0.00011 0.00000 0.00023 0.00024 2.12539 A50 1.90704 0.00015 0.00000 0.00036 0.00036 1.90740 A51 1.80025 -0.00001 0.00000 0.00409 0.00401 1.80426 D1 -2.96491 -0.00006 0.00000 0.00015 0.00014 -2.96477 D2 -0.07625 -0.00004 0.00000 -0.00047 -0.00047 -0.07671 D3 0.61770 0.00000 0.00000 -0.00124 -0.00125 0.61644 D4 -2.77682 0.00002 0.00000 -0.00185 -0.00187 -2.77869 D5 -1.13202 -0.00003 0.00000 0.00062 0.00063 -1.13139 D6 1.75665 -0.00001 0.00000 0.00001 0.00002 1.75666 D7 -0.59591 0.00003 0.00000 0.01324 0.01325 -0.58266 D8 1.50123 -0.00001 0.00000 0.01430 0.01431 1.51554 D9 -2.78129 0.00001 0.00000 0.01386 0.01387 -2.76742 D10 2.97706 0.00005 0.00000 0.01159 0.01159 2.98865 D11 -1.20898 0.00002 0.00000 0.01265 0.01265 -1.19633 D12 0.79168 0.00003 0.00000 0.01221 0.01221 0.80390 D13 1.19927 0.00006 0.00000 0.01187 0.01188 1.21114 D14 -2.98678 0.00003 0.00000 0.01293 0.01294 -2.97384 D15 -0.98611 0.00004 0.00000 0.01249 0.01250 -0.97361 D16 0.97930 -0.00005 0.00000 0.00698 0.00699 0.98629 D17 -0.95823 -0.00017 0.00000 0.00582 0.00581 -0.95241 D18 -3.05826 -0.00010 0.00000 0.00563 0.00563 -3.05263 D19 3.09603 0.00007 0.00000 0.00733 0.00733 3.10336 D20 1.15850 -0.00005 0.00000 0.00616 0.00616 1.16466 D21 -0.94153 0.00002 0.00000 0.00597 0.00598 -0.93555 D22 -1.13005 0.00005 0.00000 0.00613 0.00614 -1.12391 D23 -3.06758 -0.00006 0.00000 0.00496 0.00497 -3.06261 D24 1.11557 0.00001 0.00000 0.00478 0.00479 1.12036 D25 2.96635 0.00001 0.00000 0.00018 0.00020 2.96655 D26 0.08010 0.00000 0.00000 -0.00122 -0.00121 0.07889 D27 -0.61770 -0.00003 0.00000 -0.00193 -0.00191 -0.61960 D28 2.77924 -0.00005 0.00000 -0.00333 -0.00331 2.77593 D29 1.12965 0.00002 0.00000 0.00114 0.00112 1.13077 D30 -1.75661 0.00000 0.00000 -0.00027 -0.00029 -1.75689 D31 2.75617 0.00007 0.00000 0.01530 0.01531 2.77149 D32 -1.52620 0.00006 0.00000 0.01532 0.01532 -1.51087 D33 0.57357 0.00005 0.00000 0.01380 0.01380 0.58736 D34 -0.81772 0.00002 0.00000 0.01312 0.01314 -0.80458 D35 1.18310 0.00001 0.00000 0.01314 0.01315 1.19624 D36 -3.00032 0.00000 0.00000 0.01162 0.01162 -2.98870 D37 0.95996 0.00001 0.00000 0.01375 0.01377 0.97374 D38 2.96078 0.00000 0.00000 0.01377 0.01378 2.97456 D39 -1.22264 -0.00001 0.00000 0.01225 0.01225 -1.21038 D40 0.95310 -0.00006 0.00000 0.00555 0.00555 0.95866 D41 -0.98660 -0.00003 0.00000 0.00686 0.00686 -0.97974 D42 3.05278 -0.00004 0.00000 0.00662 0.00665 3.05942 D43 -1.16476 -0.00001 0.00000 0.00562 0.00562 -1.15914 D44 -3.10446 0.00002 0.00000 0.00693 0.00693 -3.09754 D45 0.93492 0.00001 0.00000 0.00669 0.00671 0.94163 D46 3.06400 0.00001 0.00000 0.00444 0.00444 3.06844 D47 1.12430 0.00004 0.00000 0.00574 0.00574 1.13004 D48 -1.11951 0.00003 0.00000 0.00551 0.00553 -1.11398 D49 0.00557 -0.00003 0.00000 -0.00433 -0.00434 0.00123 D50 -2.88411 -0.00004 0.00000 -0.00354 -0.00354 -2.88765 D51 2.89258 -0.00002 0.00000 -0.00285 -0.00285 2.88973 D52 0.00290 -0.00003 0.00000 -0.00206 -0.00206 0.00085 D53 -0.61279 -0.00002 0.00000 -0.01275 -0.01270 -0.62549 D54 -2.62914 0.00002 0.00000 -0.01154 -0.01150 -2.64064 D55 1.58534 0.00004 0.00000 -0.01134 -0.01133 1.57401 D56 0.01518 0.00001 0.00000 -0.01786 -0.01786 -0.00267 D57 -2.05788 -0.00002 0.00000 -0.01979 -0.01980 -2.07767 D58 2.19485 0.00001 0.00000 -0.01914 -0.01915 2.17571 D59 -2.16045 -0.00002 0.00000 -0.01991 -0.01988 -2.18033 D60 2.04968 -0.00005 0.00000 -0.02185 -0.02182 2.02785 D61 0.01922 -0.00003 0.00000 -0.02119 -0.02117 -0.00195 D62 2.09259 0.00000 0.00000 -0.02013 -0.02013 2.07246 D63 0.01953 -0.00003 0.00000 -0.02207 -0.02206 -0.00254 D64 -2.01093 -0.00001 0.00000 -0.02141 -0.02141 -2.03234 D65 -0.33631 0.00003 0.00000 0.01866 0.01863 -0.31768 D66 -1.83850 0.00000 0.00000 0.00202 0.00203 -1.83647 D67 0.09613 0.00002 0.00000 0.00182 0.00182 0.09794 D68 2.80130 -0.00005 0.00000 0.00177 0.00176 2.80306 D69 1.29280 0.00004 0.00000 0.00224 0.00224 1.29504 D70 -3.05577 0.00006 0.00000 0.00203 0.00203 -3.05373 D71 -0.35059 -0.00001 0.00000 0.00198 0.00198 -0.34862 D72 -0.16088 0.00002 0.00000 -0.00026 -0.00026 -0.16114 D73 2.98990 -0.00001 0.00000 -0.00046 -0.00046 2.98944 D74 0.00465 -0.00002 0.00000 -0.00817 -0.00818 -0.00353 D75 1.82223 0.00005 0.00000 -0.00571 -0.00571 1.81652 D76 -1.79266 0.00003 0.00000 -0.00462 -0.00461 -1.79727 D77 -1.81564 -0.00013 0.00000 -0.00507 -0.00508 -1.82071 D78 0.00194 -0.00006 0.00000 -0.00260 -0.00261 -0.00067 D79 2.67024 -0.00008 0.00000 -0.00151 -0.00151 2.66873 D80 1.79971 -0.00005 0.00000 -0.00553 -0.00556 1.79415 D81 -2.66590 0.00002 0.00000 -0.00307 -0.00309 -2.66899 D82 0.00240 0.00000 0.00000 -0.00198 -0.00199 0.00041 D83 2.37627 0.00009 0.00000 -0.01178 -0.01179 2.36448 D84 -1.29190 -0.00002 0.00000 -0.01167 -0.01167 -1.30357 D85 1.83368 0.00006 0.00000 0.00236 0.00235 1.83603 D86 -1.29803 -0.00004 0.00000 0.00194 0.00193 -1.29610 D87 -0.09937 0.00009 0.00000 0.00253 0.00254 -0.09683 D88 3.05210 -0.00001 0.00000 0.00211 0.00212 3.05422 D89 -2.80533 0.00010 0.00000 0.00174 0.00174 -2.80359 D90 0.34614 0.00000 0.00000 0.00132 0.00132 0.34746 D91 0.16215 -0.00007 0.00000 -0.00138 -0.00139 0.16077 D92 -2.98824 0.00002 0.00000 -0.00101 -0.00101 -2.98925 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.037576 0.001800 NO RMS Displacement 0.007641 0.001200 NO Predicted change in Energy=-6.933885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392196 1.376048 0.120181 2 6 0 -1.347606 -1.345079 0.347333 3 6 0 -1.117087 -0.579689 1.486322 4 6 0 -1.139292 0.818205 1.369192 5 1 0 -1.248313 2.445054 -0.018178 6 1 0 -1.171242 -2.417375 0.388982 7 1 0 -0.697072 -1.040086 2.376517 8 1 0 -0.735617 1.433217 2.168976 9 6 0 -2.337444 -0.859596 -0.692000 10 1 0 -2.143076 -1.335543 -1.658938 11 1 0 -3.329377 -1.212854 -0.380773 12 6 0 -2.361184 0.693036 -0.822921 13 1 0 -3.364945 1.062854 -0.575188 14 1 0 -2.176928 1.006250 -1.855992 15 6 0 1.499864 -1.098887 0.147380 16 6 0 0.473377 -0.748343 -0.859020 17 6 0 0.455615 0.640856 -0.973515 18 6 0 1.470107 1.176858 -0.039509 19 8 0 1.973595 0.098133 0.697442 20 1 0 0.195863 -1.462602 -1.622417 21 1 0 0.161619 1.214597 -1.842027 22 8 0 1.913255 -2.168328 0.507207 23 8 0 1.855256 2.300877 0.140392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730955 0.000000 3 C 2.401444 1.391494 0.000000 4 C 1.391107 2.401538 1.402968 0.000000 5 H 1.087483 3.809011 3.380801 2.140869 0.000000 6 H 3.809348 1.087501 2.141069 3.380948 4.880055 7 H 3.378158 2.152626 1.086658 2.159516 4.264344 8 H 2.152191 3.378141 2.159473 1.086668 2.463801 9 C 2.559538 1.515153 2.512510 2.915321 3.544144 10 H 3.328935 2.158238 3.393616 3.849128 4.217299 11 H 3.272008 2.115429 2.963303 3.461799 4.224050 12 C 1.514888 2.559443 2.915512 2.512777 2.226131 13 H 2.115034 3.273965 3.464194 2.965468 2.588603 14 H 2.158197 3.327336 3.848315 3.393208 2.511980 15 C 3.806580 2.865078 2.985091 3.483276 4.487695 16 C 2.992028 2.264367 2.838776 3.165391 3.724114 17 C 2.269600 2.990013 3.164478 2.839623 2.659168 18 C 2.873665 3.801226 3.479539 2.986977 2.999764 19 O 3.646210 3.638105 3.260996 3.264937 4.049796 20 H 3.690056 2.505199 3.488213 3.991797 4.464192 21 H 2.508120 3.690934 3.991548 3.487323 2.613113 22 O 4.861934 3.366974 3.558851 4.356655 5.617370 23 O 3.376634 4.857380 4.352472 3.560278 3.110960 6 7 8 9 10 6 H 0.000000 7 H 2.464154 0.000000 8 H 4.264411 2.482295 0.000000 9 C 2.226034 3.484135 4.001003 0.000000 10 H 2.511732 4.296873 4.929493 1.095114 0.000000 11 H 2.588617 3.815957 4.497833 1.097991 1.748162 12 C 3.543914 4.001173 3.484507 1.558323 2.204910 13 H 4.225394 4.500274 3.818504 2.182938 2.901687 14 H 4.215746 4.928650 4.296515 2.204999 2.350312 15 C 2.988576 3.130341 3.936467 3.935321 4.073058 16 C 2.654797 3.453080 3.922962 2.817976 2.798303 17 C 3.722342 3.921347 3.452842 3.183046 3.336038 18 C 4.480941 3.930482 3.131827 4.366959 4.689328 19 O 4.038926 3.353699 3.359716 4.629563 4.955293 20 H 2.612717 4.119141 4.860872 2.765309 2.342672 21 H 4.465998 4.859738 4.115941 3.445308 3.442143 22 O 3.096792 3.403095 4.769605 4.606444 4.673279 23 O 5.611006 4.762002 3.403029 5.316032 5.696296 11 12 13 14 15 11 H 0.000000 12 C 2.182959 0.000000 13 H 2.284275 1.098032 0.000000 14 H 2.903245 1.095120 1.747869 0.000000 15 C 4.859372 4.365795 5.372299 4.686566 0.000000 16 C 3.860755 3.180191 4.253671 3.331166 1.479661 17 C 4.256025 2.821304 3.864379 2.800457 2.318095 18 C 5.372358 3.940381 4.865971 4.077938 2.283600 19 O 5.568011 4.632032 5.572278 4.956969 1.399945 20 H 3.745847 3.438671 4.489317 3.432189 2.228203 21 H 4.496090 2.770403 3.750274 2.347851 3.331794 22 O 5.402465 5.312954 6.282637 5.691420 1.201696 23 O 6.284770 4.614270 5.412509 4.681892 3.418296 16 17 18 19 20 16 C 0.000000 17 C 1.394022 0.000000 18 C 2.317643 1.479479 0.000000 19 O 2.321583 2.321833 1.400088 0.000000 20 H 1.081645 2.216546 3.331072 3.313302 0.000000 21 H 2.217348 1.081631 2.227697 3.313405 2.686409 22 O 2.440529 3.494105 3.418414 2.275231 2.825382 23 O 3.493731 2.440380 1.201717 2.275168 4.474914 21 22 23 21 H 0.000000 22 O 4.475636 0.000000 23 O 2.824606 4.484609 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 -1.312377 -1.366419 -0.296558 2 6 0 -1.305070 1.364524 -0.299913 3 6 0 -0.928639 0.697953 -1.461910 4 6 0 -0.931745 -0.705010 -1.459672 5 1 0 -1.160540 -2.441064 -0.227971 6 1 0 -1.149929 2.438974 -0.235511 7 1 0 -0.420666 1.235260 -2.258208 8 1 0 -0.425459 -1.247026 -2.253864 9 6 0 -2.395416 0.782169 0.576271 10 1 0 -2.323549 1.180209 1.593951 11 1 0 -3.353316 1.145927 0.181692 12 6 0 -2.398043 -0.776148 0.579680 13 1 0 -3.358222 -1.138331 0.189097 14 1 0 -2.325525 -1.170097 1.598911 15 6 0 1.505988 1.142181 0.207228 16 6 0 0.379878 0.696484 1.057303 17 6 0 0.381284 -0.697537 1.058136 18 6 0 1.507712 -1.141419 0.207850 19 8 0 2.066843 0.000732 -0.377906 20 1 0 0.000751 1.342120 1.837925 21 1 0 0.003565 -1.344288 1.838500 22 8 0 1.932872 2.243040 -0.016269 23 8 0 1.936718 -2.241566 -0.015201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240802 0.8491386 0.6475459 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6296803087 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001270 0.000053 -0.000244 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683393134 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195313 0.000008393 -0.000079883 2 6 -0.000135224 0.000044155 0.000044469 3 6 -0.000067391 -0.000040646 -0.000005524 4 6 -0.000070458 -0.000047309 0.000139480 5 1 -0.000075599 0.000009211 0.000009094 6 1 -0.000017612 0.000005124 0.000001446 7 1 0.000013163 -0.000002447 -0.000012343 8 1 -0.000028254 0.000005807 0.000004597 9 6 0.000016668 0.000038198 0.000000116 10 1 -0.000051595 0.000010079 -0.000018613 11 1 0.000005742 -0.000006171 -0.000004598 12 6 -0.000074689 -0.000020803 -0.000042653 13 1 0.000001952 -0.000004656 -0.000008039 14 1 0.000005619 -0.000000311 -0.000009115 15 6 -0.000006570 0.000039180 -0.000097886 16 6 -0.000060647 -0.000015642 0.000116767 17 6 -0.000001146 0.000012950 0.000160793 18 6 -0.000085685 0.000066926 -0.000046320 19 8 0.000063758 -0.000030768 -0.000084316 20 1 0.000182111 -0.000045150 -0.000014246 21 1 0.000119527 -0.000039542 -0.000045803 22 8 0.000041364 -0.000047914 -0.000004391 23 8 0.000029654 0.000061335 -0.000003032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195313 RMS 0.000061730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159071 RMS 0.000034313 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 25 26 28 29 31 32 36 37 38 39 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02912 0.00106 0.00252 0.00722 0.01027 Eigenvalues --- 0.01349 0.01466 0.01708 0.01770 0.02100 Eigenvalues --- 0.02426 0.02500 0.02613 0.03013 0.03427 Eigenvalues --- 0.03564 0.03752 0.03963 0.04040 0.04399 Eigenvalues --- 0.04483 0.04931 0.05253 0.05655 0.06389 Eigenvalues --- 0.06607 0.06818 0.07404 0.08192 0.08769 Eigenvalues --- 0.10076 0.10542 0.11595 0.12435 0.13394 Eigenvalues --- 0.14372 0.16716 0.17807 0.19542 0.21428 Eigenvalues --- 0.21826 0.22825 0.23473 0.26553 0.28279 Eigenvalues --- 0.28769 0.31178 0.31584 0.32135 0.33170 Eigenvalues --- 0.33821 0.33883 0.34100 0.34327 0.34832 Eigenvalues --- 0.34876 0.36277 0.36459 0.38532 0.41261 Eigenvalues --- 0.52921 0.92922 0.941461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R15 D81 D83 1 0.58848 0.55483 0.13749 -0.12563 -0.12375 D4 D71 R21 D33 D3 1 -0.12282 0.11919 -0.11671 -0.11519 -0.11439 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05546 -0.08862 0.00004 -0.02912 2 R2 0.00249 0.00023 0.00001 0.00106 3 R3 0.01928 -0.00445 -0.00002 0.00252 4 R4 -0.44704 0.58848 0.00000 0.00722 5 R5 0.05681 -0.07968 0.00000 0.01027 6 R6 0.00249 0.00044 0.00000 0.01349 7 R7 0.02353 -0.02754 0.00001 0.01466 8 R8 -0.46990 0.55483 0.00000 0.01708 9 R9 -0.04261 0.07820 0.00001 0.01770 10 R10 -0.00025 0.00059 0.00002 0.02100 11 R11 -0.00026 0.00056 -0.00001 0.02426 12 R12 -0.00285 0.00066 0.00000 0.02500 13 R13 -0.00204 0.00060 -0.00001 0.02613 14 R14 0.00614 -0.00065 0.00001 0.03013 15 R15 0.07609 0.13749 -0.00001 0.03427 16 R16 -0.00179 -0.00042 0.00000 0.03564 17 R17 0.00047 0.00170 -0.00002 0.03752 18 R18 0.01695 -0.01760 0.00002 0.03963 19 R19 0.00289 0.00910 0.00000 0.04040 20 R20 -0.00184 0.00066 -0.00002 0.04399 21 R21 0.06667 -0.11671 -0.00001 0.04483 22 R22 0.01408 -0.00546 -0.00001 0.04931 23 R23 0.01679 -0.01725 0.00000 0.05253 24 R24 0.00686 -0.00066 0.00000 0.05655 25 R25 0.00270 0.00732 -0.00002 0.06389 26 R26 -0.00186 0.00090 -0.00002 0.06607 27 A1 -0.02496 -0.00544 0.00000 0.06818 28 A2 -0.02053 0.03967 0.00003 0.07404 29 A3 0.01000 -0.03293 0.00005 0.08192 30 A4 -0.01499 0.00947 0.00000 0.08769 31 A5 0.05216 -0.01309 -0.00001 0.10076 32 A6 0.08039 -0.05509 0.00001 0.10542 33 A7 -0.02372 0.00245 0.00002 0.11595 34 A8 -0.02719 0.03937 0.00004 0.12435 35 A9 0.02013 -0.01968 -0.00002 0.13394 36 A10 -0.00753 0.01191 -0.00001 0.14372 37 A11 0.04072 -0.04619 -0.00001 0.16716 38 A12 0.07507 -0.05808 0.00006 0.17807 39 A13 -0.01867 0.01645 0.00002 0.19542 40 A14 0.00816 0.00435 -0.00005 0.21428 41 A15 0.02245 -0.02106 0.00005 0.21826 42 A16 -0.01998 0.00497 0.00003 0.22825 43 A17 0.01077 0.00685 0.00003 0.23473 44 A18 0.02208 -0.01329 0.00008 0.26553 45 A19 0.00071 0.01765 0.00007 0.28279 46 A20 0.00287 -0.01838 0.00000 0.28769 47 A21 -0.01210 0.01339 0.00011 0.31178 48 A22 0.01023 -0.00152 -0.00021 0.31584 49 A23 -0.00676 -0.00624 0.00000 0.32135 50 A24 0.00707 -0.00677 0.00003 0.33170 51 A25 -0.06138 0.08361 0.00002 0.33821 52 A26 -0.02615 0.00952 0.00001 0.33883 53 A27 0.01176 -0.02012 0.00000 0.34100 54 A28 -0.00050 0.01338 -0.00004 0.34327 55 A29 0.00553 -0.00929 0.00003 0.34832 56 A30 0.00781 0.00876 -0.00003 0.34876 57 A31 0.00384 -0.00479 0.00004 0.36277 58 A32 0.00661 -0.00768 0.00000 0.36459 59 A33 -0.00721 0.00074 -0.00024 0.38532 60 A34 0.00064 0.00726 0.00019 0.41261 61 A35 0.04188 -0.06212 0.00001 0.52921 62 A36 0.01064 -0.02449 0.00003 0.92922 63 A37 0.10144 -0.01892 0.00011 0.94146 64 A38 -0.01004 0.01069 0.000001000.00000 65 A39 -0.00763 0.01772 0.000001000.00000 66 A40 -0.05712 0.02016 0.000001000.00000 67 A41 0.01999 -0.01782 0.000001000.00000 68 A42 0.03887 -0.07638 0.000001000.00000 69 A43 0.10101 -0.01838 0.000001000.00000 70 A44 -0.00906 0.03789 0.000001000.00000 71 A45 -0.06281 0.00088 0.000001000.00000 72 A46 -0.00554 0.01182 0.000001000.00000 73 A47 0.00597 -0.02310 0.000001000.00000 74 A48 -0.00695 0.00747 0.000001000.00000 75 A49 0.00101 0.01604 0.000001000.00000 76 A50 0.01393 -0.00720 0.000001000.00000 77 A51 -0.07607 0.00515 0.000001000.00000 78 D1 -0.04035 -0.00233 0.000001000.00000 79 D2 0.01948 -0.01076 0.000001000.00000 80 D3 0.11535 -0.11439 0.000001000.00000 81 D4 0.17518 -0.12282 0.000001000.00000 82 D5 0.01982 -0.03979 0.000001000.00000 83 D6 0.07965 -0.04822 0.000001000.00000 84 D7 -0.12219 0.09324 0.000001000.00000 85 D8 -0.12318 0.07406 0.000001000.00000 86 D9 -0.11240 0.06409 0.000001000.00000 87 D10 0.03241 -0.01240 0.000001000.00000 88 D11 0.03142 -0.03157 0.000001000.00000 89 D12 0.04221 -0.04155 0.000001000.00000 90 D13 -0.06648 0.02984 0.000001000.00000 91 D14 -0.06747 0.01067 0.000001000.00000 92 D15 -0.05669 0.00069 0.000001000.00000 93 D16 0.00699 0.02416 0.000001000.00000 94 D17 -0.00341 0.01722 0.000001000.00000 95 D18 -0.01645 0.01374 0.000001000.00000 96 D19 -0.00210 0.00590 0.000001000.00000 97 D20 -0.01251 -0.00105 0.000001000.00000 98 D21 -0.02555 -0.00452 0.000001000.00000 99 D22 0.00801 0.00187 0.000001000.00000 100 D23 -0.00239 -0.00508 0.000001000.00000 101 D24 -0.01543 -0.00855 0.000001000.00000 102 D25 0.03210 -0.02825 0.000001000.00000 103 D26 -0.02365 -0.02406 0.000001000.00000 104 D27 -0.11468 0.10788 0.000001000.00000 105 D28 -0.17042 0.11207 0.000001000.00000 106 D29 -0.02112 0.03788 0.000001000.00000 107 D30 -0.07687 0.04207 0.000001000.00000 108 D31 0.07792 -0.09964 0.000001000.00000 109 D32 0.09197 -0.10262 0.000001000.00000 110 D33 0.09540 -0.11519 0.000001000.00000 111 D34 -0.06940 0.03082 0.000001000.00000 112 D35 -0.05535 0.02785 0.000001000.00000 113 D36 -0.05192 0.01528 0.000001000.00000 114 D37 0.01504 -0.05003 0.000001000.00000 115 D38 0.02909 -0.05301 0.000001000.00000 116 D39 0.03252 -0.06558 0.000001000.00000 117 D40 -0.00177 -0.01240 0.000001000.00000 118 D41 -0.00981 0.00636 0.000001000.00000 119 D42 0.00912 -0.00194 0.000001000.00000 120 D43 0.00620 0.00336 0.000001000.00000 121 D44 -0.00184 0.02211 0.000001000.00000 122 D45 0.01709 0.01381 0.000001000.00000 123 D46 -0.00867 0.01105 0.000001000.00000 124 D47 -0.01671 0.02981 0.000001000.00000 125 D48 0.00222 0.02151 0.000001000.00000 126 D49 0.00985 0.00842 0.000001000.00000 127 D50 -0.04813 0.01383 0.000001000.00000 128 D51 0.06330 0.00801 0.000001000.00000 129 D52 0.00532 0.01342 0.000001000.00000 130 D53 0.05691 -0.05045 0.000001000.00000 131 D54 0.04757 -0.03667 0.000001000.00000 132 D55 0.03661 -0.02435 0.000001000.00000 133 D56 0.01718 0.01367 0.000001000.00000 134 D57 0.01522 0.03916 0.000001000.00000 135 D58 0.00263 0.04554 0.000001000.00000 136 D59 0.03075 -0.01510 0.000001000.00000 137 D60 0.02878 0.01039 0.000001000.00000 138 D61 0.01619 0.01677 0.000001000.00000 139 D62 0.01791 -0.00550 0.000001000.00000 140 D63 0.01594 0.01999 0.000001000.00000 141 D64 0.00335 0.02637 0.000001000.00000 142 D65 0.06588 -0.02228 0.000001000.00000 143 D66 -0.05187 0.02602 0.000001000.00000 144 D67 -0.02675 -0.02178 0.000001000.00000 145 D68 -0.19390 0.08174 0.000001000.00000 146 D69 -0.04718 0.06347 0.000001000.00000 147 D70 -0.02206 0.01567 0.000001000.00000 148 D71 -0.18921 0.11919 0.000001000.00000 149 D72 0.03945 0.05328 0.000001000.00000 150 D73 0.03533 0.01996 0.000001000.00000 151 D74 0.00191 -0.01194 0.000001000.00000 152 D75 0.04995 -0.08972 0.000001000.00000 153 D76 -0.11955 0.02711 0.000001000.00000 154 D77 -0.04535 0.06336 0.000001000.00000 155 D78 0.00269 -0.01442 0.000001000.00000 156 D79 -0.16681 0.10242 0.000001000.00000 157 D80 0.11865 -0.04785 0.000001000.00000 158 D81 0.16669 -0.12563 0.000001000.00000 159 D82 -0.00281 -0.00880 0.000001000.00000 160 D83 0.09886 -0.12375 0.000001000.00000 161 D84 -0.08654 -0.00155 0.000001000.00000 162 D85 0.05663 0.00725 0.000001000.00000 163 D86 0.05296 -0.04432 0.000001000.00000 164 D87 0.02230 0.04615 0.000001000.00000 165 D88 0.01863 -0.00543 0.000001000.00000 166 D89 0.19673 -0.05723 0.000001000.00000 167 D90 0.19306 -0.10881 0.000001000.00000 168 D91 -0.03789 -0.06372 0.000001000.00000 169 D92 -0.03468 -0.01781 0.000001000.00000 RFO step: Lambda0=6.123804422D-08 Lambda=-8.74639147D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055930 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62881 0.00011 0.00000 0.00056 0.00056 2.62937 R2 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R3 2.86272 0.00006 0.00000 0.00040 0.00040 2.86312 R4 4.28892 0.00007 0.00000 -0.00253 -0.00253 4.28639 R5 2.62954 -0.00002 0.00000 -0.00007 -0.00007 2.62947 R6 2.05508 -0.00001 0.00000 0.00000 0.00000 2.05508 R7 2.86322 -0.00002 0.00000 -0.00010 -0.00010 2.86313 R8 4.27903 0.00016 0.00000 0.00106 0.00106 4.28009 R9 2.65123 0.00000 0.00000 -0.00019 -0.00019 2.65103 R10 2.05349 0.00000 0.00000 0.00001 0.00001 2.05350 R11 2.05351 0.00000 0.00000 -0.00001 -0.00001 2.05350 R12 2.06946 0.00001 0.00000 0.00005 0.00005 2.06951 R13 2.07490 0.00000 0.00000 0.00001 0.00001 2.07491 R14 2.94480 -0.00005 0.00000 -0.00013 -0.00013 2.94467 R15 4.42701 0.00006 0.00000 -0.00369 -0.00369 4.42332 R16 2.07498 0.00000 0.00000 -0.00001 -0.00001 2.07497 R17 2.06948 0.00000 0.00000 0.00000 0.00000 2.06947 R18 2.79615 -0.00007 0.00000 -0.00045 -0.00045 2.79570 R19 2.64551 0.00002 0.00000 0.00015 0.00015 2.64566 R20 2.27088 0.00005 0.00000 0.00003 0.00003 2.27091 R21 2.63432 0.00004 0.00000 0.00035 0.00035 2.63467 R22 2.04401 0.00001 0.00000 0.00006 0.00006 2.04407 R23 2.79581 -0.00006 0.00000 -0.00017 -0.00017 2.79564 R24 2.04399 -0.00001 0.00000 0.00001 0.00001 2.04400 R25 2.64578 0.00003 0.00000 0.00014 0.00014 2.64593 R26 2.27092 0.00006 0.00000 0.00003 0.00003 2.27095 A1 2.07644 0.00002 0.00000 -0.00004 -0.00004 2.07640 A2 2.08800 -0.00002 0.00000 -0.00023 -0.00023 2.08777 A3 1.72617 0.00006 0.00000 0.00055 0.00055 1.72672 A4 2.03603 -0.00002 0.00000 -0.00035 -0.00035 2.03568 A5 1.72076 0.00000 0.00000 0.00029 0.00029 1.72105 A6 1.64558 0.00000 0.00000 0.00058 0.00058 1.64616 A7 2.07618 -0.00002 0.00000 -0.00025 -0.00025 2.07593 A8 2.08686 0.00002 0.00000 0.00064 0.00064 2.08750 A9 1.72936 0.00003 0.00000 -0.00012 -0.00012 1.72924 A10 2.03550 -0.00001 0.00000 -0.00006 -0.00006 2.03543 A11 1.72120 0.00000 0.00000 -0.00003 -0.00003 1.72117 A12 1.64635 -0.00001 0.00000 -0.00058 -0.00058 1.64578 A13 2.06815 0.00001 0.00000 -0.00003 -0.00003 2.06812 A14 2.09617 -0.00001 0.00000 -0.00004 -0.00004 2.09613 A15 2.09054 -0.00001 0.00000 0.00009 0.00009 2.09064 A16 2.06848 -0.00004 0.00000 -0.00028 -0.00028 2.06820 A17 2.09601 0.00001 0.00000 -0.00001 -0.00001 2.09600 A18 2.09046 0.00003 0.00000 0.00026 0.00026 2.09072 A19 1.92886 0.00001 0.00000 -0.00007 -0.00007 1.92880 A20 1.86781 -0.00002 0.00000 0.00007 0.00007 1.86787 A21 1.96799 0.00001 0.00000 -0.00014 -0.00014 1.96785 A22 1.84501 0.00000 0.00000 0.00000 0.00000 1.84501 A23 1.94072 0.00000 0.00000 -0.00001 -0.00001 1.94071 A24 1.90774 0.00000 0.00000 0.00017 0.00017 1.90792 A25 1.75892 0.00002 0.00000 0.00103 0.00103 1.75994 A26 1.96836 0.00000 0.00000 -0.00011 -0.00011 1.96825 A27 1.86755 0.00001 0.00000 -0.00006 -0.00006 1.86748 A28 1.92912 0.00000 0.00000 -0.00001 -0.00001 1.92911 A29 1.90767 -0.00001 0.00000 0.00005 0.00005 1.90772 A30 1.94084 0.00001 0.00000 0.00007 0.00007 1.94091 A31 1.84451 0.00000 0.00000 0.00007 0.00007 1.84458 A32 1.87489 -0.00001 0.00000 0.00001 0.00001 1.87491 A33 2.28253 0.00000 0.00000 0.00001 0.00001 2.28254 A34 2.12572 0.00001 0.00000 -0.00003 -0.00003 2.12570 A35 1.70429 0.00010 0.00000 0.00045 0.00045 1.70475 A36 1.87144 -0.00002 0.00000 -0.00049 -0.00049 1.87095 A37 1.56645 0.00000 0.00000 -0.00034 -0.00034 1.56610 A38 1.87632 -0.00001 0.00000 0.00002 0.00002 1.87634 A39 2.09622 -0.00004 0.00000 0.00022 0.00022 2.09645 A40 2.21033 0.00002 0.00000 -0.00002 -0.00002 2.21032 A41 1.86879 -0.00002 0.00000 0.00034 0.00034 1.86914 A42 1.70792 0.00005 0.00000 0.00023 0.00023 1.70816 A43 1.56462 0.00002 0.00000 0.00057 0.00057 1.56519 A44 1.87596 0.00004 0.00000 0.00010 0.00010 1.87607 A45 2.21182 -0.00002 0.00000 -0.00038 -0.00038 2.21145 A46 2.09569 -0.00005 0.00000 -0.00030 -0.00030 2.09540 A47 1.87523 -0.00005 0.00000 -0.00018 -0.00018 1.87505 A48 2.28253 0.00001 0.00000 0.00004 0.00004 2.28257 A49 2.12539 0.00003 0.00000 0.00014 0.00014 2.12553 A50 1.90740 0.00003 0.00000 0.00017 0.00017 1.90757 A51 1.80426 -0.00001 0.00000 0.00047 0.00047 1.80473 D1 -2.96477 -0.00004 0.00000 -0.00080 -0.00080 -2.96557 D2 -0.07671 -0.00004 0.00000 -0.00086 -0.00086 -0.07757 D3 0.61644 0.00003 0.00000 0.00083 0.00083 0.61727 D4 -2.77869 0.00003 0.00000 0.00077 0.00077 -2.77791 D5 -1.13139 0.00000 0.00000 -0.00013 -0.00013 -1.13152 D6 1.75666 0.00001 0.00000 -0.00018 -0.00018 1.75648 D7 -0.58266 -0.00003 0.00000 -0.00165 -0.00165 -0.58431 D8 1.51554 -0.00004 0.00000 -0.00170 -0.00170 1.51384 D9 -2.76742 -0.00003 0.00000 -0.00166 -0.00166 -2.76908 D10 2.98865 0.00002 0.00000 -0.00013 -0.00013 2.98852 D11 -1.19633 0.00002 0.00000 -0.00018 -0.00018 -1.19651 D12 0.80390 0.00002 0.00000 -0.00014 -0.00014 0.80375 D13 1.21114 0.00003 0.00000 -0.00071 -0.00071 1.21043 D14 -2.97384 0.00002 0.00000 -0.00076 -0.00076 -2.97460 D15 -0.97361 0.00003 0.00000 -0.00072 -0.00072 -0.97433 D16 0.98629 -0.00001 0.00000 -0.00006 -0.00006 0.98623 D17 -0.95241 -0.00008 0.00000 -0.00035 -0.00035 -0.95277 D18 -3.05263 -0.00003 0.00000 -0.00016 -0.00016 -3.05279 D19 3.10336 0.00003 0.00000 0.00013 0.00013 3.10349 D20 1.16466 -0.00004 0.00000 -0.00016 -0.00016 1.16450 D21 -0.93555 0.00001 0.00000 0.00003 0.00003 -0.93552 D22 -1.12391 0.00000 0.00000 -0.00006 -0.00006 -1.12396 D23 -3.06261 -0.00006 0.00000 -0.00035 -0.00035 -3.06296 D24 1.12036 -0.00002 0.00000 -0.00016 -0.00016 1.12021 D25 2.96655 0.00001 0.00000 -0.00029 -0.00029 2.96625 D26 0.07889 0.00001 0.00000 -0.00040 -0.00040 0.07849 D27 -0.61960 -0.00001 0.00000 0.00048 0.00048 -0.61913 D28 2.77593 -0.00001 0.00000 0.00037 0.00037 2.77630 D29 1.13077 -0.00001 0.00000 -0.00011 -0.00011 1.13066 D30 -1.75689 0.00000 0.00000 -0.00021 -0.00021 -1.75710 D31 2.77149 0.00003 0.00000 -0.00146 -0.00146 2.77003 D32 -1.51087 0.00002 0.00000 -0.00146 -0.00146 -1.51233 D33 0.58736 0.00002 0.00000 -0.00128 -0.00128 0.58608 D34 -0.80458 0.00000 0.00000 -0.00076 -0.00076 -0.80534 D35 1.19624 0.00000 0.00000 -0.00076 -0.00076 1.19549 D36 -2.98870 0.00000 0.00000 -0.00058 -0.00058 -2.98928 D37 0.97374 -0.00001 0.00000 -0.00110 -0.00110 0.97264 D38 2.97456 -0.00002 0.00000 -0.00110 -0.00110 2.97346 D39 -1.21038 -0.00001 0.00000 -0.00092 -0.00092 -1.21131 D40 0.95866 0.00001 0.00000 -0.00020 -0.00020 0.95846 D41 -0.97974 -0.00001 0.00000 -0.00026 -0.00026 -0.98001 D42 3.05942 -0.00003 0.00000 0.00001 0.00001 3.05943 D43 -1.15914 0.00001 0.00000 0.00011 0.00011 -1.15903 D44 -3.09754 0.00000 0.00000 0.00005 0.00005 -3.09749 D45 0.94163 -0.00002 0.00000 0.00032 0.00032 0.94195 D46 3.06844 0.00003 0.00000 0.00030 0.00030 3.06874 D47 1.13004 0.00001 0.00000 0.00024 0.00024 1.13028 D48 -1.11398 -0.00001 0.00000 0.00051 0.00051 -1.11347 D49 0.00123 -0.00002 0.00000 -0.00036 -0.00036 0.00087 D50 -2.88765 -0.00002 0.00000 -0.00027 -0.00027 -2.88792 D51 2.88973 -0.00002 0.00000 -0.00028 -0.00028 2.88945 D52 0.00085 -0.00002 0.00000 -0.00019 -0.00019 0.00066 D53 -0.62549 -0.00002 0.00000 0.00040 0.00040 -0.62509 D54 -2.64064 0.00000 0.00000 0.00036 0.00036 -2.64028 D55 1.57401 0.00000 0.00000 0.00016 0.00016 1.57417 D56 -0.00267 0.00001 0.00000 0.00184 0.00184 -0.00084 D57 -2.07767 0.00001 0.00000 0.00195 0.00195 -2.07572 D58 2.17571 0.00001 0.00000 0.00180 0.00180 2.17750 D59 -2.18033 0.00000 0.00000 0.00204 0.00204 -2.17829 D60 2.02785 0.00000 0.00000 0.00216 0.00216 2.03001 D61 -0.00195 0.00000 0.00000 0.00200 0.00200 0.00005 D62 2.07246 0.00000 0.00000 0.00195 0.00195 2.07441 D63 -0.00254 0.00000 0.00000 0.00207 0.00207 -0.00047 D64 -2.03234 0.00000 0.00000 0.00191 0.00191 -2.03043 D65 -0.31768 -0.00001 0.00000 -0.00068 -0.00068 -0.31836 D66 -1.83647 -0.00001 0.00000 -0.00030 -0.00030 -1.83677 D67 0.09794 0.00000 0.00000 -0.00064 -0.00064 0.09730 D68 2.80306 -0.00006 0.00000 -0.00020 -0.00020 2.80286 D69 1.29504 0.00003 0.00000 -0.00037 -0.00037 1.29467 D70 -3.05373 0.00004 0.00000 -0.00071 -0.00071 -3.05445 D71 -0.34862 -0.00002 0.00000 -0.00027 -0.00027 -0.34889 D72 -0.16114 0.00002 0.00000 0.00075 0.00075 -0.16039 D73 2.98944 -0.00002 0.00000 0.00081 0.00081 2.99025 D74 -0.00353 0.00001 0.00000 0.00016 0.00016 -0.00337 D75 1.81652 0.00008 0.00000 0.00060 0.00060 1.81712 D76 -1.79727 0.00001 0.00000 -0.00072 -0.00072 -1.79799 D77 -1.82071 -0.00009 0.00000 -0.00016 -0.00016 -1.82088 D78 -0.00067 -0.00002 0.00000 0.00028 0.00028 -0.00039 D79 2.66873 -0.00009 0.00000 -0.00104 -0.00104 2.66769 D80 1.79415 0.00000 0.00000 -0.00072 -0.00072 1.79343 D81 -2.66899 0.00007 0.00000 -0.00028 -0.00028 -2.66927 D82 0.00041 0.00000 0.00000 -0.00160 -0.00160 -0.00119 D83 2.36448 0.00010 0.00000 0.00060 0.00060 2.36508 D84 -1.30357 0.00001 0.00000 0.00116 0.00116 -1.30241 D85 1.83603 0.00005 0.00000 0.00068 0.00068 1.83671 D86 -1.29610 -0.00001 0.00000 0.00030 0.00030 -1.29580 D87 -0.09683 0.00004 0.00000 0.00019 0.00019 -0.09665 D88 3.05422 -0.00003 0.00000 -0.00019 -0.00019 3.05402 D89 -2.80359 0.00009 0.00000 0.00143 0.00143 -2.80216 D90 0.34746 0.00003 0.00000 0.00105 0.00105 0.34851 D91 0.16077 -0.00003 0.00000 -0.00060 -0.00060 0.16017 D92 -2.98925 0.00002 0.00000 -0.00026 -0.00026 -2.98951 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003137 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-4.066763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391400 1.375781 0.119930 2 6 0 -1.348261 -1.344958 0.347732 3 6 0 -1.117452 -0.579659 1.486679 4 6 0 -1.139088 0.818137 1.369482 5 1 0 -1.247838 2.444831 -0.018475 6 1 0 -1.171995 -2.417261 0.389590 7 1 0 -0.697723 -1.040272 2.376905 8 1 0 -0.735471 1.433268 2.169199 9 6 0 -2.337215 -0.859590 -0.692423 10 1 0 -2.141529 -1.335116 -1.659331 11 1 0 -3.329329 -1.213433 -0.382433 12 6 0 -2.361260 0.693012 -0.822790 13 1 0 -3.364812 1.062675 -0.573996 14 1 0 -2.177866 1.006678 -1.855875 15 6 0 1.500035 -1.098860 0.147162 16 6 0 0.473394 -0.748499 -0.858793 17 6 0 0.455251 0.640893 -0.973153 18 6 0 1.470003 1.177146 -0.039715 19 8 0 1.974256 0.098304 0.696689 20 1 0 0.195410 -1.462746 -1.622073 21 1 0 0.161676 1.214297 -1.842038 22 8 0 1.913324 -2.168273 0.507240 23 8 0 1.855062 2.301253 0.139935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730599 0.000000 3 C 2.401415 1.391458 0.000000 4 C 1.391405 2.401396 1.402867 0.000000 5 H 1.087490 3.808766 3.380833 2.141118 0.000000 6 H 3.808940 1.087500 2.140879 3.380691 4.879776 7 H 3.378230 2.152574 1.086665 2.159488 4.264554 8 H 2.152452 3.378134 2.159541 1.086664 2.464081 9 C 2.559563 1.515102 2.512899 2.915771 3.544030 10 H 3.328277 2.158164 3.393645 3.849038 4.216527 11 H 3.272914 2.115437 2.964397 3.463183 4.224686 12 C 1.515099 2.559221 2.915544 2.513050 2.226096 13 H 2.115165 3.273035 3.463274 2.964920 2.588540 14 H 2.158373 3.327810 3.848845 3.393750 2.511828 15 C 3.805914 2.865934 2.985818 3.483376 4.487314 16 C 2.991307 2.264927 2.839108 3.165383 3.723726 17 C 2.268261 2.990150 3.164477 2.839238 2.658217 18 C 2.872728 3.801807 3.480110 2.986985 2.999023 19 O 3.645852 3.639216 3.262266 3.265535 4.049635 20 H 3.689143 2.505379 3.488236 3.991580 4.463592 21 H 2.507477 3.691177 3.991841 3.487519 2.612724 22 O 4.861227 3.367674 3.559298 4.356526 5.616944 23 O 3.375857 4.857912 4.353069 3.560386 3.110257 6 7 8 9 10 6 H 0.000000 7 H 2.463829 0.000000 8 H 4.264286 2.482532 0.000000 9 C 2.225944 3.484444 4.001456 0.000000 10 H 2.511794 4.296826 4.929360 1.095139 0.000000 11 H 2.588303 3.816973 4.499328 1.097994 1.748183 12 C 3.543730 4.001210 3.484705 1.558251 2.204855 13 H 4.224559 4.499285 3.817838 2.182907 2.902374 14 H 4.216308 4.929225 4.296941 2.204987 2.350309 15 C 2.989431 3.131346 3.936723 3.935306 4.071882 16 C 2.655284 3.453461 3.923033 2.817719 2.796928 17 C 3.722541 3.921550 3.452542 3.182472 3.334475 18 C 4.481542 3.931416 3.131934 4.366833 4.688047 19 O 4.039960 3.355437 3.360511 4.629900 4.954312 20 H 2.612984 4.119223 4.860779 2.764459 2.340718 21 H 4.466212 4.860157 4.116168 3.444862 3.440587 22 O 3.097585 3.403763 4.769624 4.606400 4.672260 23 O 5.611576 4.763039 3.403258 5.315913 5.695023 11 12 13 14 15 11 H 0.000000 12 C 2.183027 0.000000 13 H 2.284431 1.098028 0.000000 14 H 2.902722 1.095118 1.747910 0.000000 15 C 4.859666 4.365915 5.372060 4.687473 0.000000 16 C 3.860543 3.180333 4.253620 3.332267 1.479422 17 C 4.255647 2.821004 3.863950 2.801126 2.318063 18 C 5.372701 3.940326 4.865593 4.078535 2.283862 19 O 5.568947 4.632407 5.572279 4.957907 1.400024 20 H 3.744683 3.438417 4.489030 3.432952 2.228150 21 H 4.495713 2.770525 3.750604 2.348777 3.331488 22 O 5.402652 5.313004 6.282262 5.692317 1.201711 23 O 6.285205 4.614180 5.412103 4.682275 3.418605 16 17 18 19 20 16 C 0.000000 17 C 1.394208 0.000000 18 C 2.317806 1.479390 0.000000 19 O 2.321462 2.321669 1.400165 0.000000 20 H 1.081675 2.216735 3.331287 3.313281 0.000000 21 H 2.217319 1.081637 2.227436 3.313008 2.686276 22 O 2.440329 3.494132 3.418702 2.275297 2.825416 23 O 3.493916 2.440334 1.201732 2.275338 4.475132 21 22 23 21 H 0.000000 22 O 4.475395 0.000000 23 O 2.824403 4.484972 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 -1.311377 -1.366367 -0.296283 2 6 0 -1.306027 1.364225 -0.300157 3 6 0 -0.929281 0.697965 -1.462187 4 6 0 -0.931524 -0.704899 -1.459975 5 1 0 -1.159621 -2.441039 -0.227832 6 1 0 -1.151190 2.438724 -0.235861 7 1 0 -0.421789 1.235691 -2.258518 8 1 0 -0.425260 -1.246835 -2.254230 9 6 0 -2.395379 0.781587 0.576987 10 1 0 -2.322180 1.179125 1.594796 11 1 0 -3.353732 1.145661 0.183795 12 6 0 -2.397906 -0.776660 0.579631 13 1 0 -3.357717 -1.138762 0.188085 14 1 0 -2.326049 -1.171177 1.598688 15 6 0 1.505876 1.142492 0.207399 16 6 0 0.379839 0.696665 1.057086 17 6 0 0.381192 -0.697543 1.057561 18 6 0 1.507836 -1.141370 0.207686 19 8 0 2.067354 0.001055 -0.377349 20 1 0 0.000193 1.342117 1.837651 21 1 0 0.004058 -1.344156 1.838331 22 8 0 1.932425 2.243463 -0.016272 23 8 0 1.936945 -2.241507 -0.015304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239986 0.8491090 0.6475166 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6170626441 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000016 -0.000097 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683393714 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165476 -0.000049654 -0.000027661 2 6 -0.000030849 -0.000055892 -0.000031151 3 6 -0.000072870 0.000011657 0.000028501 4 6 -0.000097001 0.000027888 -0.000028232 5 1 -0.000051651 0.000004055 0.000019716 6 1 -0.000025063 -0.000002624 -0.000008111 7 1 0.000000060 -0.000003159 -0.000013272 8 1 -0.000026873 0.000000677 0.000005927 9 6 0.000006295 0.000038692 0.000006119 10 1 -0.000065536 0.000005690 0.000005519 11 1 -0.000001155 0.000005507 -0.000007876 12 6 -0.000027656 0.000021819 0.000027924 13 1 0.000005106 -0.000000593 -0.000005331 14 1 0.000013144 -0.000005344 -0.000006979 15 6 0.000039122 0.000037946 -0.000040427 16 6 -0.000172004 0.000072317 0.000074472 17 6 -0.000127588 -0.000038338 0.000105291 18 6 0.000034010 -0.000006543 -0.000023973 19 8 0.000051764 0.000019556 -0.000039073 20 1 0.000215582 -0.000023969 0.000000636 21 1 0.000100144 -0.000032714 -0.000048715 22 8 0.000059979 -0.000035737 -0.000004126 23 8 0.000007563 0.000008763 0.000010821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215582 RMS 0.000055404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100369 RMS 0.000027136 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 25 28 29 31 32 36 37 38 39 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02947 0.00065 0.00258 0.00719 0.01100 Eigenvalues --- 0.01343 0.01471 0.01701 0.01773 0.02020 Eigenvalues --- 0.02424 0.02486 0.02616 0.03009 0.03428 Eigenvalues --- 0.03563 0.03767 0.03978 0.04044 0.04414 Eigenvalues --- 0.04503 0.04955 0.05259 0.05600 0.06374 Eigenvalues --- 0.06614 0.06830 0.07416 0.08194 0.08769 Eigenvalues --- 0.10075 0.10542 0.11502 0.12461 0.13392 Eigenvalues --- 0.14377 0.16700 0.17768 0.19431 0.21399 Eigenvalues --- 0.21852 0.22842 0.23475 0.26459 0.28226 Eigenvalues --- 0.28761 0.31239 0.31255 0.32140 0.33161 Eigenvalues --- 0.33822 0.33910 0.34100 0.34322 0.34849 Eigenvalues --- 0.34871 0.36260 0.36461 0.37950 0.40859 Eigenvalues --- 0.52931 0.92906 0.940881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R15 D81 D83 1 0.59436 0.54681 0.15361 -0.12841 -0.12626 D4 D71 D3 R21 D90 1 -0.12109 0.12019 -0.11618 -0.11487 -0.11437 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05539 -0.08604 -0.00001 -0.02947 2 R2 0.00249 0.00022 0.00002 0.00065 3 R3 0.01918 -0.00381 0.00003 0.00258 4 R4 -0.44666 0.59436 0.00001 0.00719 5 R5 0.05687 -0.07922 0.00000 0.01100 6 R6 0.00249 0.00042 0.00001 0.01343 7 R7 0.02358 -0.02664 0.00000 0.01471 8 R8 -0.47025 0.54681 -0.00001 0.01701 9 R9 -0.04257 0.07731 0.00001 0.01773 10 R10 -0.00025 0.00062 -0.00002 0.02020 11 R11 -0.00026 0.00055 0.00000 0.02424 12 R12 -0.00288 0.00094 -0.00001 0.02486 13 R13 -0.00204 0.00056 0.00001 0.02616 14 R14 0.00617 -0.00104 0.00000 0.03009 15 R15 0.07700 0.15361 0.00000 0.03428 16 R16 -0.00179 -0.00035 0.00000 0.03563 17 R17 0.00047 0.00170 0.00001 0.03767 18 R18 0.01706 -0.01961 -0.00001 0.03978 19 R19 0.00284 0.00867 -0.00001 0.04044 20 R20 -0.00185 0.00072 0.00001 0.04414 21 R21 0.06664 -0.11487 0.00002 0.04503 22 R22 0.01409 -0.00429 -0.00002 0.04955 23 R23 0.01686 -0.01914 0.00001 0.05259 24 R24 0.00686 -0.00086 -0.00003 0.05600 25 R25 0.00267 0.00905 0.00000 0.06374 26 R26 -0.00187 0.00111 0.00000 0.06614 27 A1 -0.02503 -0.00653 -0.00001 0.06830 28 A2 -0.02060 0.04125 -0.00001 0.07416 29 A3 0.00992 -0.03565 0.00000 0.08194 30 A4 -0.01498 0.01150 -0.00001 0.08769 31 A5 0.05214 -0.01577 0.00002 0.10075 32 A6 0.08028 -0.05506 0.00000 0.10542 33 A7 -0.02361 0.00100 0.00004 0.11502 34 A8 -0.02735 0.03927 -0.00002 0.12461 35 A9 0.02018 -0.01834 -0.00001 0.13392 36 A10 -0.00747 0.01102 0.00000 0.14377 37 A11 0.04076 -0.04701 -0.00002 0.16700 38 A12 0.07522 -0.05315 0.00003 0.17768 39 A13 -0.01867 0.01503 0.00009 0.19431 40 A14 0.00817 0.00550 0.00000 0.21399 41 A15 0.02244 -0.02023 -0.00002 0.21852 42 A16 -0.01991 0.00487 -0.00002 0.22842 43 A17 0.01077 0.00654 0.00002 0.23475 44 A18 0.02203 -0.01212 -0.00009 0.26459 45 A19 0.00069 0.02008 0.00002 0.28226 46 A20 0.00288 -0.01957 0.00005 0.28761 47 A21 -0.01207 0.01325 -0.00006 0.31239 48 A22 0.01024 -0.00184 0.00007 0.31255 49 A23 -0.00674 -0.00748 0.00002 0.32140 50 A24 0.00702 -0.00634 0.00004 0.33161 51 A25 -0.06167 0.07755 0.00008 0.33822 52 A26 -0.02613 0.00845 -0.00007 0.33910 53 A27 0.01178 -0.01897 0.00000 0.34100 54 A28 -0.00050 0.01322 -0.00003 0.34322 55 A29 0.00553 -0.00852 -0.00001 0.34849 56 A30 0.00778 0.00842 0.00001 0.34871 57 A31 0.00383 -0.00501 0.00005 0.36260 58 A32 0.00659 -0.00803 -0.00001 0.36461 59 A33 -0.00721 0.00072 0.00022 0.37950 60 A34 0.00066 0.00761 0.00013 0.40859 61 A35 0.04182 -0.06377 -0.00002 0.52931 62 A36 0.01076 -0.02483 0.00007 0.92906 63 A37 0.10155 -0.01941 0.00005 0.94088 64 A38 -0.01003 0.01099 0.000001000.00000 65 A39 -0.00771 0.01972 0.000001000.00000 66 A40 -0.05708 0.01903 0.000001000.00000 67 A41 0.01990 -0.01848 0.000001000.00000 68 A42 0.03887 -0.07792 0.000001000.00000 69 A43 0.10098 -0.02112 0.000001000.00000 70 A44 -0.00913 0.03802 0.000001000.00000 71 A45 -0.06283 0.00208 0.000001000.00000 72 A46 -0.00560 0.01306 0.000001000.00000 73 A47 0.00603 -0.02399 0.000001000.00000 74 A48 -0.00697 0.00860 0.000001000.00000 75 A49 0.00097 0.01578 0.000001000.00000 76 A50 0.01389 -0.00672 0.000001000.00000 77 A51 -0.07615 0.00556 0.000001000.00000 78 D1 -0.04019 0.00225 0.000001000.00000 79 D2 0.01970 -0.00266 0.000001000.00000 80 D3 0.11521 -0.11618 0.000001000.00000 81 D4 0.17509 -0.12109 0.000001000.00000 82 D5 0.01988 -0.04042 0.000001000.00000 83 D6 0.07977 -0.04533 0.000001000.00000 84 D7 -0.12184 0.09709 0.000001000.00000 85 D8 -0.12280 0.07900 0.000001000.00000 86 D9 -0.11203 0.06932 0.000001000.00000 87 D10 0.03247 -0.01397 0.000001000.00000 88 D11 0.03150 -0.03206 0.000001000.00000 89 D12 0.04228 -0.04174 0.000001000.00000 90 D13 -0.06632 0.03090 0.000001000.00000 91 D14 -0.06728 0.01282 0.000001000.00000 92 D15 -0.05651 0.00314 0.000001000.00000 93 D16 0.00699 0.02418 0.000001000.00000 94 D17 -0.00335 0.01791 0.000001000.00000 95 D18 -0.01641 0.01380 0.000001000.00000 96 D19 -0.00215 0.00325 0.000001000.00000 97 D20 -0.01249 -0.00302 0.000001000.00000 98 D21 -0.02556 -0.00713 0.000001000.00000 99 D22 0.00803 0.00082 0.000001000.00000 100 D23 -0.00231 -0.00545 0.000001000.00000 101 D24 -0.01537 -0.00956 0.000001000.00000 102 D25 0.03220 -0.02667 0.000001000.00000 103 D26 -0.02359 -0.02503 0.000001000.00000 104 D27 -0.11487 0.10349 0.000001000.00000 105 D28 -0.17066 0.10513 0.000001000.00000 106 D29 -0.02110 0.04004 0.000001000.00000 107 D30 -0.07689 0.04169 0.000001000.00000 108 D31 0.07835 -0.09304 0.000001000.00000 109 D32 0.09240 -0.09580 0.000001000.00000 110 D33 0.09579 -0.10871 0.000001000.00000 111 D34 -0.06926 0.03148 0.000001000.00000 112 D35 -0.05521 0.02871 0.000001000.00000 113 D36 -0.05182 0.01580 0.000001000.00000 114 D37 0.01529 -0.04786 0.000001000.00000 115 D38 0.02934 -0.05062 0.000001000.00000 116 D39 0.03273 -0.06353 0.000001000.00000 117 D40 -0.00167 -0.01552 0.000001000.00000 118 D41 -0.00972 0.00361 0.000001000.00000 119 D42 0.00920 -0.00324 0.000001000.00000 120 D43 0.00619 0.00159 0.000001000.00000 121 D44 -0.00186 0.02073 0.000001000.00000 122 D45 0.01705 0.01387 0.000001000.00000 123 D46 -0.00873 0.00924 0.000001000.00000 124 D47 -0.01678 0.02838 0.000001000.00000 125 D48 0.00214 0.02152 0.000001000.00000 126 D49 0.00990 0.01075 0.000001000.00000 127 D50 -0.04815 0.01287 0.000001000.00000 128 D51 0.06340 0.01293 0.000001000.00000 129 D52 0.00535 0.01505 0.000001000.00000 130 D53 0.05682 -0.04777 0.000001000.00000 131 D54 0.04748 -0.03361 0.000001000.00000 132 D55 0.03657 -0.02096 0.000001000.00000 133 D56 0.01673 0.00817 0.000001000.00000 134 D57 0.01473 0.03237 0.000001000.00000 135 D58 0.00217 0.03875 0.000001000.00000 136 D59 0.03027 -0.02273 0.000001000.00000 137 D60 0.02827 0.00147 0.000001000.00000 138 D61 0.01571 0.00785 0.000001000.00000 139 D62 0.01744 -0.01228 0.000001000.00000 140 D63 0.01544 0.01192 0.000001000.00000 141 D64 0.00288 0.01829 0.000001000.00000 142 D65 0.06606 -0.02252 0.000001000.00000 143 D66 -0.05185 0.02746 0.000001000.00000 144 D67 -0.02662 -0.02128 0.000001000.00000 145 D68 -0.19399 0.08437 0.000001000.00000 146 D69 -0.04714 0.06327 0.000001000.00000 147 D70 -0.02191 0.01454 0.000001000.00000 148 D71 -0.18928 0.12019 0.000001000.00000 149 D72 0.03932 0.05186 0.000001000.00000 150 D73 0.03519 0.01999 0.000001000.00000 151 D74 0.00188 -0.01129 0.000001000.00000 152 D75 0.04987 -0.09101 0.000001000.00000 153 D76 -0.11940 0.03138 0.000001000.00000 154 D77 -0.04537 0.06587 0.000001000.00000 155 D78 0.00262 -0.01385 0.000001000.00000 156 D79 -0.16665 0.10854 0.000001000.00000 157 D80 0.11890 -0.04869 0.000001000.00000 158 D81 0.16689 -0.12841 0.000001000.00000 159 D82 -0.00238 -0.00601 0.000001000.00000 160 D83 0.09882 -0.12626 0.000001000.00000 161 D84 -0.08687 -0.00086 0.000001000.00000 162 D85 0.05651 0.00462 0.000001000.00000 163 D86 0.05293 -0.04604 0.000001000.00000 164 D87 0.02227 0.04480 0.000001000.00000 165 D88 0.01869 -0.00586 0.000001000.00000 166 D89 0.19654 -0.06372 0.000001000.00000 167 D90 0.19296 -0.11437 0.000001000.00000 168 D91 -0.03779 -0.06197 0.000001000.00000 169 D92 -0.03465 -0.01686 0.000001000.00000 RFO step: Lambda0=6.514371391D-09 Lambda=-1.49485687D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00251094 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62937 -0.00004 0.00000 -0.00059 -0.00059 2.62879 R2 2.05506 -0.00001 0.00000 0.00000 0.00000 2.05506 R3 2.86312 -0.00002 0.00000 -0.00022 -0.00022 2.86290 R4 4.28639 0.00003 0.00000 -0.00306 -0.00306 4.28334 R5 2.62947 0.00001 0.00000 -0.00027 -0.00027 2.62921 R6 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 R7 2.86313 -0.00003 0.00000 -0.00014 -0.00014 2.86299 R8 4.28009 0.00010 0.00000 0.00555 0.00555 4.28564 R9 2.65103 0.00001 0.00000 0.00029 0.00029 2.65132 R10 2.05350 -0.00001 0.00000 0.00000 0.00000 2.05350 R11 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R12 2.06951 -0.00001 0.00000 -0.00002 -0.00002 2.06950 R13 2.07491 0.00000 0.00000 0.00001 0.00001 2.07492 R14 2.94467 -0.00002 0.00000 -0.00003 -0.00003 2.94463 R15 4.42332 0.00007 0.00000 -0.00552 -0.00552 4.41779 R16 2.07497 0.00000 0.00000 -0.00001 -0.00001 2.07496 R17 2.06947 0.00000 0.00000 0.00001 0.00001 2.06948 R18 2.79570 0.00004 0.00000 0.00019 0.00019 2.79589 R19 2.64566 0.00000 0.00000 0.00019 0.00019 2.64586 R20 2.27091 0.00005 0.00000 -0.00002 -0.00002 2.27088 R21 2.63467 -0.00003 0.00000 -0.00055 -0.00056 2.63412 R22 2.04407 -0.00002 0.00000 -0.00025 -0.00025 2.04382 R23 2.79564 0.00001 0.00000 0.00078 0.00078 2.79642 R24 2.04400 0.00000 0.00000 0.00010 0.00010 2.04410 R25 2.64593 -0.00003 0.00000 -0.00068 -0.00068 2.64524 R26 2.27095 0.00001 0.00000 -0.00004 -0.00004 2.27091 A1 2.07640 0.00001 0.00000 -0.00012 -0.00012 2.07628 A2 2.08777 -0.00002 0.00000 -0.00112 -0.00112 2.08665 A3 1.72672 0.00005 0.00000 0.00059 0.00059 1.72732 A4 2.03568 -0.00001 0.00000 0.00017 0.00017 2.03585 A5 1.72105 0.00001 0.00000 0.00037 0.00037 1.72141 A6 1.64616 -0.00001 0.00000 0.00153 0.00152 1.64769 A7 2.07593 0.00001 0.00000 0.00024 0.00024 2.07617 A8 2.08750 -0.00003 0.00000 0.00052 0.00051 2.08801 A9 1.72924 0.00002 0.00000 -0.00133 -0.00133 1.72790 A10 2.03543 0.00000 0.00000 0.00033 0.00033 2.03576 A11 1.72117 0.00001 0.00000 0.00064 0.00064 1.72181 A12 1.64578 -0.00001 0.00000 -0.00181 -0.00181 1.64397 A13 2.06812 0.00000 0.00000 0.00058 0.00058 2.06869 A14 2.09613 -0.00001 0.00000 -0.00038 -0.00038 2.09575 A15 2.09064 0.00000 0.00000 -0.00015 -0.00015 2.09049 A16 2.06820 0.00000 0.00000 -0.00003 -0.00004 2.06817 A17 2.09600 0.00000 0.00000 0.00026 0.00026 2.09627 A18 2.09072 0.00000 0.00000 -0.00023 -0.00022 2.09050 A19 1.92880 -0.00001 0.00000 -0.00020 -0.00019 1.92860 A20 1.86787 0.00000 0.00000 0.00056 0.00056 1.86844 A21 1.96785 0.00000 0.00000 0.00024 0.00023 1.96808 A22 1.84501 0.00000 0.00000 -0.00031 -0.00031 1.84470 A23 1.94071 0.00000 0.00000 -0.00029 -0.00028 1.94042 A24 1.90792 0.00000 0.00000 -0.00001 -0.00001 1.90791 A25 1.75994 0.00001 0.00000 0.00353 0.00353 1.76347 A26 1.96825 0.00001 0.00000 0.00026 0.00025 1.96851 A27 1.86748 -0.00001 0.00000 -0.00069 -0.00068 1.86680 A28 1.92911 0.00000 0.00000 0.00046 0.00046 1.92958 A29 1.90772 0.00000 0.00000 -0.00017 -0.00017 1.90755 A30 1.94091 -0.00001 0.00000 -0.00017 -0.00017 1.94074 A31 1.84458 0.00001 0.00000 0.00028 0.00028 1.84486 A32 1.87491 0.00001 0.00000 0.00010 0.00010 1.87501 A33 2.28254 0.00001 0.00000 0.00001 0.00001 2.28255 A34 2.12570 -0.00002 0.00000 -0.00011 -0.00011 2.12559 A35 1.70475 0.00009 0.00000 0.00092 0.00092 1.70567 A36 1.87095 -0.00001 0.00000 -0.00125 -0.00125 1.86970 A37 1.56610 0.00000 0.00000 -0.00060 -0.00060 1.56550 A38 1.87634 -0.00001 0.00000 0.00029 0.00029 1.87662 A39 2.09645 -0.00004 0.00000 -0.00036 -0.00036 2.09609 A40 2.21032 0.00002 0.00000 0.00056 0.00056 2.21087 A41 1.86914 0.00001 0.00000 0.00149 0.00149 1.87063 A42 1.70816 0.00005 0.00000 0.00028 0.00028 1.70844 A43 1.56519 0.00000 0.00000 0.00167 0.00167 1.56686 A44 1.87607 0.00000 0.00000 -0.00044 -0.00044 1.87562 A45 2.21145 -0.00001 0.00000 -0.00051 -0.00051 2.21094 A46 2.09540 -0.00003 0.00000 -0.00076 -0.00077 2.09463 A47 1.87505 0.00002 0.00000 0.00039 0.00039 1.87544 A48 2.28257 0.00000 0.00000 -0.00045 -0.00045 2.28211 A49 2.12553 -0.00001 0.00000 0.00006 0.00006 2.12560 A50 1.90757 -0.00001 0.00000 -0.00018 -0.00018 1.90739 A51 1.80473 -0.00002 0.00000 -0.00120 -0.00121 1.80352 D1 -2.96557 -0.00002 0.00000 -0.00142 -0.00142 -2.96700 D2 -0.07757 -0.00003 0.00000 -0.00145 -0.00145 -0.07902 D3 0.61727 0.00003 0.00000 0.00120 0.00120 0.61847 D4 -2.77791 0.00003 0.00000 0.00118 0.00117 -2.77674 D5 -1.13152 0.00002 0.00000 -0.00066 -0.00066 -1.13218 D6 1.75648 0.00002 0.00000 -0.00069 -0.00069 1.75579 D7 -0.58431 -0.00004 0.00000 -0.00524 -0.00524 -0.58955 D8 1.51384 -0.00003 0.00000 -0.00575 -0.00575 1.50809 D9 -2.76908 -0.00003 0.00000 -0.00557 -0.00557 -2.77464 D10 2.98852 0.00001 0.00000 -0.00261 -0.00261 2.98591 D11 -1.19651 0.00002 0.00000 -0.00313 -0.00313 -1.19964 D12 0.80375 0.00002 0.00000 -0.00294 -0.00294 0.80081 D13 1.21043 0.00001 0.00000 -0.00387 -0.00387 1.20657 D14 -2.97460 0.00002 0.00000 -0.00438 -0.00438 -2.97897 D15 -0.97433 0.00002 0.00000 -0.00419 -0.00419 -0.97852 D16 0.98623 -0.00002 0.00000 -0.00181 -0.00181 0.98442 D17 -0.95277 -0.00005 0.00000 -0.00184 -0.00184 -0.95461 D18 -3.05279 -0.00002 0.00000 -0.00135 -0.00135 -3.05413 D19 3.10349 0.00001 0.00000 -0.00167 -0.00167 3.10182 D20 1.16450 -0.00002 0.00000 -0.00170 -0.00170 1.16279 D21 -0.93552 0.00000 0.00000 -0.00121 -0.00121 -0.93673 D22 -1.12396 -0.00001 0.00000 -0.00111 -0.00111 -1.12508 D23 -3.06296 -0.00003 0.00000 -0.00114 -0.00114 -3.06410 D24 1.12021 -0.00001 0.00000 -0.00065 -0.00065 1.11956 D25 2.96625 0.00000 0.00000 -0.00066 -0.00066 2.96559 D26 0.07849 0.00001 0.00000 -0.00086 -0.00086 0.07763 D27 -0.61913 -0.00002 0.00000 0.00213 0.00213 -0.61700 D28 2.77630 -0.00001 0.00000 0.00193 0.00193 2.77823 D29 1.13066 -0.00002 0.00000 -0.00068 -0.00068 1.12998 D30 -1.75710 -0.00001 0.00000 -0.00088 -0.00088 -1.75798 D31 2.77003 0.00002 0.00000 -0.00651 -0.00651 2.76352 D32 -1.51233 0.00002 0.00000 -0.00667 -0.00666 -1.51900 D33 0.58608 0.00002 0.00000 -0.00616 -0.00616 0.57992 D34 -0.80534 0.00000 0.00000 -0.00381 -0.00381 -0.80915 D35 1.19549 -0.00001 0.00000 -0.00396 -0.00396 1.19153 D36 -2.98928 0.00000 0.00000 -0.00346 -0.00346 -2.99274 D37 0.97264 0.00001 0.00000 -0.00398 -0.00397 0.96866 D38 2.97346 0.00000 0.00000 -0.00413 -0.00413 2.96933 D39 -1.21131 0.00000 0.00000 -0.00362 -0.00362 -1.21493 D40 0.95846 0.00003 0.00000 -0.00114 -0.00114 0.95732 D41 -0.98001 0.00001 0.00000 -0.00147 -0.00147 -0.98147 D42 3.05943 0.00000 0.00000 -0.00153 -0.00153 3.05790 D43 -1.15903 0.00001 0.00000 -0.00120 -0.00120 -1.16023 D44 -3.09749 -0.00001 0.00000 -0.00154 -0.00154 -3.09903 D45 0.94195 -0.00002 0.00000 -0.00160 -0.00160 0.94035 D46 3.06874 0.00000 0.00000 -0.00127 -0.00127 3.06748 D47 1.13028 -0.00001 0.00000 -0.00160 -0.00160 1.12868 D48 -1.11347 -0.00003 0.00000 -0.00166 -0.00166 -1.11513 D49 0.00087 -0.00001 0.00000 0.00028 0.00028 0.00115 D50 -2.88792 0.00000 0.00000 0.00023 0.00023 -2.88769 D51 2.88945 -0.00002 0.00000 0.00044 0.00044 2.88989 D52 0.00066 -0.00001 0.00000 0.00039 0.00039 0.00105 D53 -0.62509 -0.00002 0.00000 0.00257 0.00257 -0.62252 D54 -2.64028 -0.00001 0.00000 0.00217 0.00217 -2.63811 D55 1.57417 -0.00002 0.00000 0.00252 0.00252 1.57669 D56 -0.00084 0.00000 0.00000 0.00711 0.00711 0.00627 D57 -2.07572 0.00000 0.00000 0.00792 0.00792 -2.06780 D58 2.17750 0.00000 0.00000 0.00779 0.00779 2.18529 D59 -2.17829 0.00000 0.00000 0.00741 0.00741 -2.17088 D60 2.03001 0.00000 0.00000 0.00822 0.00822 2.03824 D61 0.00005 0.00000 0.00000 0.00809 0.00809 0.00814 D62 2.07441 0.00000 0.00000 0.00796 0.00796 2.08237 D63 -0.00047 0.00000 0.00000 0.00877 0.00877 0.00830 D64 -2.03043 0.00000 0.00000 0.00864 0.00864 -2.02180 D65 -0.31836 -0.00001 0.00000 -0.00536 -0.00536 -0.32372 D66 -1.83677 -0.00001 0.00000 -0.00146 -0.00146 -1.83822 D67 0.09730 0.00001 0.00000 -0.00238 -0.00238 0.09492 D68 2.80286 -0.00006 0.00000 -0.00123 -0.00123 2.80163 D69 1.29467 0.00003 0.00000 -0.00106 -0.00105 1.29362 D70 -3.05445 0.00005 0.00000 -0.00198 -0.00198 -3.05642 D71 -0.34889 -0.00002 0.00000 -0.00083 -0.00083 -0.34971 D72 -0.16039 0.00000 0.00000 0.00154 0.00154 -0.15884 D73 2.99025 -0.00003 0.00000 0.00118 0.00118 2.99143 D74 -0.00337 0.00002 0.00000 0.00213 0.00213 -0.00124 D75 1.81712 0.00008 0.00000 0.00287 0.00287 1.81999 D76 -1.79799 0.00001 0.00000 -0.00110 -0.00110 -1.79909 D77 -1.82088 -0.00008 0.00000 0.00149 0.00149 -1.81939 D78 -0.00039 -0.00001 0.00000 0.00223 0.00223 0.00184 D79 2.66769 -0.00009 0.00000 -0.00174 -0.00174 2.66595 D80 1.79343 0.00001 0.00000 0.00055 0.00055 1.79398 D81 -2.66927 0.00008 0.00000 0.00129 0.00129 -2.66798 D82 -0.00119 0.00000 0.00000 -0.00268 -0.00268 -0.00387 D83 2.36508 0.00010 0.00000 0.00302 0.00302 2.36810 D84 -1.30241 0.00001 0.00000 0.00426 0.00426 -1.29815 D85 1.83671 0.00004 0.00000 0.00023 0.00023 1.83694 D86 -1.29580 0.00000 0.00000 0.00055 0.00055 -1.29525 D87 -0.09665 0.00001 0.00000 -0.00137 -0.00137 -0.09802 D88 3.05402 -0.00003 0.00000 -0.00105 -0.00105 3.05297 D89 -2.80216 0.00008 0.00000 0.00221 0.00221 -2.79995 D90 0.34851 0.00004 0.00000 0.00253 0.00253 0.35105 D91 0.16017 -0.00001 0.00000 -0.00016 -0.00016 0.16001 D92 -2.98951 0.00002 0.00000 -0.00045 -0.00045 -2.98996 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.013355 0.001800 NO RMS Displacement 0.002511 0.001200 NO Predicted change in Energy=-7.438346D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390008 1.375554 0.119737 2 6 0 -1.350757 -1.345776 0.348369 3 6 0 -1.119093 -0.579998 1.486648 4 6 0 -1.138534 0.817957 1.369133 5 1 0 -1.246026 2.444573 -0.018467 6 1 0 -1.175525 -2.418231 0.390665 7 1 0 -0.700366 -1.040923 2.377184 8 1 0 -0.733871 1.432426 2.168829 9 6 0 -2.336549 -0.859100 -0.694068 10 1 0 -2.136391 -1.331786 -1.661444 11 1 0 -3.329493 -1.215172 -0.389307 12 6 0 -2.362391 0.693748 -0.820894 13 1 0 -3.365204 1.061876 -0.566929 14 1 0 -2.183550 1.009671 -1.854094 15 6 0 1.501113 -1.097973 0.148451 16 6 0 0.474473 -0.749158 -0.858191 17 6 0 0.454397 0.639855 -0.973237 18 6 0 1.470535 1.177421 -0.041407 19 8 0 1.975959 0.100095 0.695724 20 1 0 0.197272 -1.464541 -1.620502 21 1 0 0.161730 1.211937 -1.843364 22 8 0 1.914273 -2.166812 0.510341 23 8 0 1.855179 2.301962 0.136271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731200 0.000000 3 C 2.401255 1.391317 0.000000 4 C 1.391095 2.401819 1.403020 0.000000 5 H 1.087489 3.809499 3.380756 2.140763 0.000000 6 H 3.809490 1.087499 2.140902 3.381077 4.880494 7 H 3.378023 2.152215 1.086664 2.159536 4.264455 8 H 2.152331 3.378317 2.159540 1.086663 2.463941 9 C 2.559668 1.515030 2.513090 2.916258 3.544000 10 H 3.325566 2.157955 3.392723 3.847273 4.213433 11 H 3.276064 2.115803 2.967916 3.467856 4.227540 12 C 1.514983 2.559343 2.914269 2.511865 2.226105 13 H 2.114546 3.269948 3.458026 2.960725 2.589127 14 H 2.158608 3.330543 3.849763 3.393819 2.511458 15 C 3.804963 2.869588 2.987399 3.482613 4.486009 16 C 2.991160 2.267863 2.840130 3.165219 3.723597 17 C 2.266643 2.991313 3.164640 2.838282 2.657072 18 C 2.871921 3.805014 3.482764 2.987654 2.997650 19 O 3.645311 3.643931 3.266104 3.266324 4.048189 20 H 3.689720 2.507380 3.488498 3.991503 4.464393 21 H 2.507673 3.692317 3.992558 3.487985 2.613698 22 O 4.859959 3.370572 3.559841 4.354998 5.615337 23 O 3.374869 4.860966 4.356088 3.561535 3.108336 6 7 8 9 10 6 H 0.000000 7 H 2.463535 0.000000 8 H 4.264326 2.482336 0.000000 9 C 2.226097 3.484644 4.001980 0.000000 10 H 2.512922 4.296194 4.927365 1.095131 0.000000 11 H 2.587525 3.820490 4.504563 1.098000 1.747977 12 C 3.544141 3.999889 3.483699 1.558233 2.204630 13 H 4.221709 4.493432 3.813868 2.182761 2.904749 14 H 4.219664 4.930364 4.296999 2.204853 2.349842 15 C 2.994352 3.133212 3.934463 3.936312 4.069623 16 C 2.658560 3.454421 3.922021 2.817955 2.793078 17 C 3.724079 3.922220 3.451481 3.180280 3.327639 18 C 4.485201 3.934901 3.132024 4.366609 4.683007 19 O 4.045600 3.360349 3.359809 4.631339 4.951560 20 H 2.615128 4.119065 4.859884 2.764976 2.337795 21 H 4.467355 4.861236 4.116844 3.442597 3.432926 22 O 3.102320 3.404272 4.766315 4.607624 4.671381 23 O 5.615167 4.767324 3.404491 5.315294 5.689335 11 12 13 14 15 11 H 0.000000 12 C 2.183010 0.000000 13 H 2.284245 1.098022 0.000000 14 H 2.899778 1.095123 1.748092 0.000000 15 C 4.861860 4.367672 5.371942 4.693516 0.000000 16 C 3.860982 3.182950 4.255327 3.339220 1.479523 17 C 4.254400 2.821419 3.864264 2.805608 2.318156 18 C 5.374552 3.941174 4.865583 4.082439 2.283506 19 O 5.572705 4.633986 5.572014 4.962904 1.400126 20 H 3.743809 3.442305 4.492665 3.441599 2.227907 21 H 4.493749 2.772210 3.753807 2.354010 3.331210 22 O 5.404819 5.314588 6.281546 5.698487 1.201700 23 O 6.287073 4.614153 5.411534 4.684325 3.418343 16 17 18 19 20 16 C 0.000000 17 C 1.393914 0.000000 18 C 2.317538 1.479804 0.000000 19 O 2.321711 2.322052 1.399803 0.000000 20 H 1.081541 2.216652 3.330871 3.313113 0.000000 21 H 2.216815 1.081690 2.227377 3.312792 2.685976 22 O 2.440419 3.494227 3.418366 2.275311 2.825202 23 O 3.493513 2.440450 1.201712 2.275037 4.474533 21 22 23 21 H 0.000000 22 O 4.475185 0.000000 23 O 2.823983 4.484792 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 -1.309494 -1.366225 -0.297454 2 6 0 -1.309458 1.364974 -0.298927 3 6 0 -0.931874 0.699947 -1.461223 4 6 0 -0.931182 -0.703072 -1.460318 5 1 0 -1.156677 -2.440847 -0.230620 6 1 0 -1.156187 2.439646 -0.233788 7 1 0 -0.425871 1.239337 -2.257375 8 1 0 -0.423812 -1.242997 -2.255236 9 6 0 -2.395328 0.779114 0.580260 10 1 0 -2.317615 1.172537 1.599324 11 1 0 -3.355465 1.144945 0.193077 12 6 0 -2.398357 -0.779113 0.577103 13 1 0 -3.356790 -1.139264 0.180431 14 1 0 -2.330480 -1.177266 1.595023 15 6 0 1.506374 1.142552 0.207189 16 6 0 0.380708 0.696450 1.057398 17 6 0 0.380835 -0.697464 1.056510 18 6 0 1.508718 -1.140952 0.207382 19 8 0 2.068716 0.001128 -0.376999 20 1 0 0.001776 1.341875 1.838147 21 1 0 0.005009 -1.344098 1.837965 22 8 0 1.932335 2.243635 -0.016992 23 8 0 1.937757 -2.241154 -0.015318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241129 0.8486965 0.6472536 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5486652894 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000395 -0.000101 -0.000202 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683393744 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065637 0.000062059 -0.000111349 2 6 -0.000017017 0.000105276 -0.000007521 3 6 -0.000074594 -0.000036491 0.000062594 4 6 0.000004429 -0.000128477 0.000188411 5 1 -0.000027049 0.000000309 -0.000015921 6 1 -0.000018007 0.000006900 -0.000023784 7 1 0.000003239 0.000003079 0.000000375 8 1 -0.000020076 0.000002475 0.000007229 9 6 -0.000022602 -0.000003614 -0.000061749 10 1 -0.000085278 -0.000028236 0.000005402 11 1 0.000007090 0.000008022 0.000019115 12 6 -0.000053896 0.000009930 -0.000035848 13 1 -0.000006406 0.000008938 -0.000039869 14 1 0.000037813 -0.000005001 -0.000000727 15 6 -0.000035084 0.000016196 -0.000106565 16 6 -0.000040425 -0.000065385 0.000216393 17 6 0.000153366 0.000090438 0.000046577 18 6 -0.000126121 0.000095544 -0.000064354 19 8 -0.000001786 -0.000063056 -0.000024231 20 1 0.000131143 -0.000074774 -0.000038686 21 1 0.000019899 -0.000019176 -0.000007153 22 8 0.000074037 -0.000036323 -0.000009105 23 8 0.000031688 0.000051365 0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216393 RMS 0.000064429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198004 RMS 0.000033833 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 25 28 29 31 32 36 37 38 39 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02912 0.00095 0.00364 0.00711 0.01044 Eigenvalues --- 0.01344 0.01479 0.01682 0.01773 0.01939 Eigenvalues --- 0.02402 0.02464 0.02617 0.03005 0.03426 Eigenvalues --- 0.03563 0.03764 0.03971 0.04035 0.04425 Eigenvalues --- 0.04499 0.04964 0.05269 0.05509 0.06373 Eigenvalues --- 0.06618 0.06831 0.07415 0.08195 0.08767 Eigenvalues --- 0.10065 0.10542 0.11394 0.12471 0.13388 Eigenvalues --- 0.14382 0.16668 0.17687 0.19119 0.21359 Eigenvalues --- 0.21857 0.22848 0.23478 0.26228 0.28150 Eigenvalues --- 0.28721 0.30759 0.31276 0.32138 0.33129 Eigenvalues --- 0.33718 0.33899 0.34100 0.34303 0.34853 Eigenvalues --- 0.34869 0.36160 0.36458 0.36945 0.40585 Eigenvalues --- 0.52939 0.92845 0.940121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R15 D81 D83 1 0.60138 0.54381 0.16449 -0.12184 -0.12070 D4 D90 D71 R21 D3 1 -0.11929 -0.11705 0.11628 -0.11547 -0.11498 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05560 -0.08686 0.00000 -0.02912 2 R2 0.00249 0.00026 0.00002 0.00095 3 R3 0.01914 -0.00390 -0.00002 0.00364 4 R4 -0.44622 0.60138 0.00001 0.00711 5 R5 0.05695 -0.07889 -0.00002 0.01044 6 R6 0.00249 0.00046 -0.00001 0.01344 7 R7 0.02365 -0.02604 0.00000 0.01479 8 R8 -0.47164 0.54381 -0.00001 0.01682 9 R9 -0.04267 0.07772 0.00000 0.01773 10 R10 -0.00025 0.00060 -0.00002 0.01939 11 R11 -0.00026 0.00058 0.00001 0.02402 12 R12 -0.00297 0.00086 0.00000 0.02464 13 R13 -0.00205 0.00055 0.00000 0.02617 14 R14 0.00613 -0.00136 0.00000 0.03005 15 R15 0.07838 0.16449 -0.00001 0.03426 16 R16 -0.00179 -0.00039 -0.00001 0.03563 17 R17 0.00047 0.00170 -0.00002 0.03764 18 R18 0.01702 -0.01866 0.00003 0.03971 19 R19 0.00277 0.00832 0.00003 0.04035 20 R20 -0.00185 0.00079 -0.00002 0.04425 21 R21 0.06688 -0.11547 -0.00003 0.04499 22 R22 0.01430 -0.00407 0.00004 0.04964 23 R23 0.01672 -0.01907 -0.00002 0.05269 24 R24 0.00684 -0.00091 0.00002 0.05509 25 R25 0.00282 0.00860 -0.00002 0.06373 26 R26 -0.00186 0.00123 -0.00002 0.06618 27 A1 -0.02515 -0.00651 0.00003 0.06831 28 A2 -0.02052 0.04110 0.00001 0.07415 29 A3 0.00990 -0.03525 0.00007 0.08195 30 A4 -0.01515 0.01194 0.00000 0.08767 31 A5 0.05212 -0.01550 -0.00003 0.10065 32 A6 0.07991 -0.05581 0.00002 0.10542 33 A7 -0.02356 0.00060 -0.00004 0.11394 34 A8 -0.02732 0.03828 0.00003 0.12471 35 A9 0.02053 -0.01726 0.00000 0.13388 36 A10 -0.00746 0.01078 0.00001 0.14382 37 A11 0.04060 -0.04639 -0.00001 0.16668 38 A12 0.07564 -0.05178 -0.00008 0.17687 39 A13 -0.01886 0.01441 0.00002 0.19119 40 A14 0.00829 0.00556 -0.00009 0.21359 41 A15 0.02250 -0.01975 0.00002 0.21857 42 A16 -0.01989 0.00536 0.00003 0.22848 43 A17 0.01069 0.00645 0.00004 0.23478 44 A18 0.02209 -0.01238 -0.00002 0.26228 45 A19 0.00066 0.01981 0.00013 0.28150 46 A20 0.00277 -0.01982 -0.00002 0.28721 47 A21 -0.01207 0.01351 -0.00021 0.30759 48 A22 0.01037 -0.00172 0.00018 0.31276 49 A23 -0.00670 -0.00736 -0.00004 0.32138 50 A24 0.00701 -0.00634 -0.00001 0.33129 51 A25 -0.06264 0.07765 -0.00004 0.33718 52 A26 -0.02629 0.00815 0.00005 0.33899 53 A27 0.01196 -0.01892 0.00000 0.34100 54 A28 -0.00057 0.01343 -0.00002 0.34303 55 A29 0.00559 -0.00818 0.00002 0.34853 56 A30 0.00785 0.00803 0.00007 0.34869 57 A31 0.00375 -0.00489 0.00008 0.36160 58 A32 0.00654 -0.00729 0.00000 0.36458 59 A33 -0.00720 -0.00015 -0.00015 0.36945 60 A34 0.00070 0.00774 0.00010 0.40585 61 A35 0.04168 -0.06118 0.00003 0.52939 62 A36 0.01105 -0.02391 0.00004 0.92845 63 A37 0.10169 -0.01686 0.00009 0.94012 64 A38 -0.01007 0.00991 0.000001000.00000 65 A39 -0.00762 0.01701 0.000001000.00000 66 A40 -0.05712 0.01974 0.000001000.00000 67 A41 0.01958 -0.01957 0.000001000.00000 68 A42 0.03882 -0.07785 0.000001000.00000 69 A43 0.10083 -0.02234 0.000001000.00000 70 A44 -0.00911 0.03861 0.000001000.00000 71 A45 -0.06308 0.00254 0.000001000.00000 72 A46 -0.00573 0.01357 0.000001000.00000 73 A47 0.00599 -0.02378 0.000001000.00000 74 A48 -0.00689 0.00855 0.000001000.00000 75 A49 0.00093 0.01563 0.000001000.00000 76 A50 0.01393 -0.00735 0.000001000.00000 77 A51 -0.07565 0.00011 0.000001000.00000 78 D1 -0.03985 0.00347 0.000001000.00000 79 D2 0.02008 -0.00084 0.000001000.00000 80 D3 0.11497 -0.11498 0.000001000.00000 81 D4 0.17490 -0.11929 0.000001000.00000 82 D5 0.02014 -0.03866 0.000001000.00000 83 D6 0.08007 -0.04296 0.000001000.00000 84 D7 -0.12064 0.09644 0.000001000.00000 85 D8 -0.12147 0.07863 0.000001000.00000 86 D9 -0.11072 0.06921 0.000001000.00000 87 D10 0.03313 -0.01452 0.000001000.00000 88 D11 0.03229 -0.03233 0.000001000.00000 89 D12 0.04305 -0.04174 0.000001000.00000 90 D13 -0.06546 0.03039 0.000001000.00000 91 D14 -0.06629 0.01258 0.000001000.00000 92 D15 -0.05554 0.00316 0.000001000.00000 93 D16 0.00744 0.02145 0.000001000.00000 94 D17 -0.00291 0.01494 0.000001000.00000 95 D18 -0.01602 0.01068 0.000001000.00000 96 D19 -0.00179 0.00069 0.000001000.00000 97 D20 -0.01213 -0.00583 0.000001000.00000 98 D21 -0.02524 -0.01009 0.000001000.00000 99 D22 0.00835 -0.00151 0.000001000.00000 100 D23 -0.00199 -0.00803 0.000001000.00000 101 D24 -0.01510 -0.01229 0.000001000.00000 102 D25 0.03239 -0.02430 0.000001000.00000 103 D26 -0.02341 -0.02237 0.000001000.00000 104 D27 -0.11551 0.10265 0.000001000.00000 105 D28 -0.17131 0.10458 0.000001000.00000 106 D29 -0.02098 0.04113 0.000001000.00000 107 D30 -0.07678 0.04306 0.000001000.00000 108 D31 0.07994 -0.09161 0.000001000.00000 109 D32 0.09407 -0.09450 0.000001000.00000 110 D33 0.09735 -0.10743 0.000001000.00000 111 D34 -0.06845 0.02976 0.000001000.00000 112 D35 -0.05432 0.02686 0.000001000.00000 113 D36 -0.05104 0.01394 0.000001000.00000 114 D37 0.01615 -0.04821 0.000001000.00000 115 D38 0.03028 -0.05110 0.000001000.00000 116 D39 0.03357 -0.06403 0.000001000.00000 117 D40 -0.00130 -0.01765 0.000001000.00000 118 D41 -0.00930 0.00137 0.000001000.00000 119 D42 0.00972 -0.00753 0.000001000.00000 120 D43 0.00648 -0.00065 0.000001000.00000 121 D44 -0.00152 0.01838 0.000001000.00000 122 D45 0.01750 0.00948 0.000001000.00000 123 D46 -0.00842 0.00677 0.000001000.00000 124 D47 -0.01642 0.02580 0.000001000.00000 125 D48 0.00260 0.01690 0.000001000.00000 126 D49 0.00977 0.01071 0.000001000.00000 127 D50 -0.04828 0.01221 0.000001000.00000 128 D51 0.06331 0.01253 0.000001000.00000 129 D52 0.00525 0.01403 0.000001000.00000 130 D53 0.05621 -0.04522 0.000001000.00000 131 D54 0.04695 -0.03070 0.000001000.00000 132 D55 0.03596 -0.01819 0.000001000.00000 133 D56 0.01499 0.00764 0.000001000.00000 134 D57 0.01281 0.03173 0.000001000.00000 135 D58 0.00026 0.03798 0.000001000.00000 136 D59 0.02855 -0.02319 0.000001000.00000 137 D60 0.02636 0.00090 0.000001000.00000 138 D61 0.01382 0.00715 0.000001000.00000 139 D62 0.01555 -0.01296 0.000001000.00000 140 D63 0.01336 0.01114 0.000001000.00000 141 D64 0.00082 0.01738 0.000001000.00000 142 D65 0.06743 -0.02539 0.000001000.00000 143 D66 -0.05158 0.02695 0.000001000.00000 144 D67 -0.02608 -0.02009 0.000001000.00000 145 D68 -0.19378 0.07979 0.000001000.00000 146 D69 -0.04698 0.06344 0.000001000.00000 147 D70 -0.02148 0.01640 0.000001000.00000 148 D71 -0.18918 0.11628 0.000001000.00000 149 D72 0.03902 0.05077 0.000001000.00000 150 D73 0.03498 0.01831 0.000001000.00000 151 D74 0.00146 -0.00911 0.000001000.00000 152 D75 0.04928 -0.08893 0.000001000.00000 153 D76 -0.11909 0.03592 0.000001000.00000 154 D77 -0.04573 0.06520 0.000001000.00000 155 D78 0.00209 -0.01461 0.000001000.00000 156 D79 -0.16629 0.11024 0.000001000.00000 157 D80 0.11900 -0.04202 0.000001000.00000 158 D81 0.16682 -0.12184 0.000001000.00000 159 D82 -0.00155 0.00301 0.000001000.00000 160 D83 0.09833 -0.12070 0.000001000.00000 161 D84 -0.08783 -0.00296 0.000001000.00000 162 D85 0.05649 0.00381 0.000001000.00000 163 D86 0.05283 -0.04750 0.000001000.00000 164 D87 0.02263 0.04496 0.000001000.00000 165 D88 0.01896 -0.00636 0.000001000.00000 166 D89 0.19623 -0.06574 0.000001000.00000 167 D90 0.19257 -0.11705 0.000001000.00000 168 D91 -0.03778 -0.06148 0.000001000.00000 169 D92 -0.03457 -0.01577 0.000001000.00000 RFO step: Lambda0=1.047045419D-10 Lambda=-1.47240806D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180424 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62879 0.00020 0.00000 0.00056 0.00056 2.62934 R2 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R3 2.86290 0.00005 0.00000 0.00017 0.00018 2.86308 R4 4.28334 0.00003 0.00000 -0.00007 -0.00007 4.28327 R5 2.62921 0.00002 0.00000 0.00003 0.00003 2.62924 R6 2.05508 -0.00001 0.00000 -0.00001 -0.00001 2.05507 R7 2.86299 0.00002 0.00000 0.00006 0.00006 2.86305 R8 4.28564 0.00010 0.00000 -0.00054 -0.00054 4.28510 R9 2.65132 -0.00003 0.00000 -0.00018 -0.00018 2.65115 R10 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R11 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R12 2.06950 0.00000 0.00000 0.00000 0.00000 2.06949 R13 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R14 2.94463 0.00000 0.00000 0.00003 0.00003 2.94466 R15 4.41779 0.00006 0.00000 0.00454 0.00454 4.42233 R16 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 R17 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R18 2.79589 -0.00008 0.00000 -0.00037 -0.00037 2.79552 R19 2.64586 0.00001 0.00000 0.00003 0.00003 2.64589 R20 2.27088 0.00005 0.00000 0.00003 0.00003 2.27091 R21 2.63412 0.00012 0.00000 0.00035 0.00035 2.63447 R22 2.04382 0.00006 0.00000 0.00017 0.00017 2.04399 R23 2.79642 -0.00010 0.00000 -0.00040 -0.00040 2.79602 R24 2.04410 -0.00001 0.00000 -0.00003 -0.00003 2.04407 R25 2.64524 0.00006 0.00000 0.00034 0.00034 2.64559 R26 2.27091 0.00006 0.00000 0.00003 0.00003 2.27094 A1 2.07628 0.00003 0.00000 -0.00003 -0.00003 2.07626 A2 2.08665 -0.00001 0.00000 0.00065 0.00065 2.08730 A3 1.72732 0.00004 0.00000 -0.00006 -0.00006 1.72726 A4 2.03585 -0.00002 0.00000 -0.00026 -0.00026 2.03559 A5 1.72141 -0.00002 0.00000 -0.00022 -0.00022 1.72119 A6 1.64769 0.00000 0.00000 -0.00055 -0.00056 1.64713 A7 2.07617 -0.00002 0.00000 -0.00004 -0.00004 2.07613 A8 2.08801 0.00003 0.00000 -0.00014 -0.00014 2.08787 A9 1.72790 0.00004 0.00000 0.00044 0.00044 1.72835 A10 2.03576 -0.00003 0.00000 -0.00017 -0.00017 2.03560 A11 1.72181 -0.00001 0.00000 -0.00043 -0.00043 1.72139 A12 1.64397 -0.00001 0.00000 0.00080 0.00080 1.64476 A13 2.06869 0.00000 0.00000 -0.00035 -0.00035 2.06834 A14 2.09575 0.00001 0.00000 0.00027 0.00027 2.09602 A15 2.09049 -0.00001 0.00000 0.00010 0.00010 2.09060 A16 2.06817 -0.00003 0.00000 -0.00002 -0.00002 2.06815 A17 2.09627 0.00002 0.00000 -0.00017 -0.00017 2.09610 A18 2.09050 0.00002 0.00000 0.00018 0.00018 2.09068 A19 1.92860 0.00000 0.00000 0.00025 0.00025 1.92885 A20 1.86844 -0.00001 0.00000 -0.00044 -0.00044 1.86800 A21 1.96808 -0.00001 0.00000 -0.00013 -0.00013 1.96795 A22 1.84470 -0.00001 0.00000 0.00010 0.00010 1.84480 A23 1.94042 0.00002 0.00000 0.00022 0.00022 1.94064 A24 1.90791 0.00001 0.00000 -0.00001 -0.00001 1.90789 A25 1.76347 0.00002 0.00000 -0.00233 -0.00233 1.76115 A26 1.96851 0.00000 0.00000 -0.00019 -0.00019 1.96831 A27 1.86680 0.00001 0.00000 0.00041 0.00041 1.86721 A28 1.92958 -0.00001 0.00000 -0.00029 -0.00029 1.92928 A29 1.90755 0.00000 0.00000 0.00014 0.00014 1.90769 A30 1.94074 0.00001 0.00000 0.00011 0.00011 1.94085 A31 1.84486 0.00000 0.00000 -0.00015 -0.00015 1.84471 A32 1.87501 -0.00003 0.00000 -0.00008 -0.00008 1.87492 A33 2.28255 0.00003 0.00000 0.00010 0.00010 2.28265 A34 2.12559 -0.00001 0.00000 -0.00002 -0.00002 2.12557 A35 1.70567 0.00008 0.00000 -0.00047 -0.00047 1.70520 A36 1.86970 -0.00002 0.00000 0.00015 0.00015 1.86985 A37 1.56550 0.00000 0.00000 0.00013 0.00013 1.56563 A38 1.87662 -0.00001 0.00000 -0.00003 -0.00003 1.87660 A39 2.09609 -0.00003 0.00000 0.00030 0.00030 2.09639 A40 2.21087 0.00001 0.00000 -0.00020 -0.00020 2.21067 A41 1.87063 -0.00002 0.00000 -0.00038 -0.00038 1.87024 A42 1.70844 0.00002 0.00000 0.00057 0.00057 1.70901 A43 1.56686 0.00000 0.00000 -0.00069 -0.00069 1.56617 A44 1.87562 0.00004 0.00000 0.00019 0.00019 1.87581 A45 2.21094 0.00000 0.00000 -0.00006 -0.00006 2.21088 A46 2.09463 -0.00003 0.00000 0.00017 0.00017 2.09480 A47 1.87544 -0.00006 0.00000 -0.00024 -0.00024 1.87520 A48 2.28211 0.00003 0.00000 0.00020 0.00021 2.28232 A49 2.12560 0.00003 0.00000 0.00004 0.00004 2.12563 A50 1.90739 0.00006 0.00000 0.00016 0.00016 1.90755 A51 1.80352 -0.00001 0.00000 0.00131 0.00131 1.80483 D1 -2.96700 -0.00002 0.00000 0.00048 0.00048 -2.96652 D2 -0.07902 -0.00001 0.00000 0.00048 0.00048 -0.07853 D3 0.61847 0.00001 0.00000 -0.00034 -0.00034 0.61812 D4 -2.77674 0.00002 0.00000 -0.00034 -0.00034 -2.77708 D5 -1.13218 -0.00001 0.00000 0.00017 0.00017 -1.13201 D6 1.75579 0.00000 0.00000 0.00018 0.00018 1.75597 D7 -0.58955 -0.00001 0.00000 0.00322 0.00322 -0.58633 D8 1.50809 -0.00001 0.00000 0.00354 0.00355 1.51164 D9 -2.77464 -0.00001 0.00000 0.00344 0.00345 -2.77120 D10 2.98591 0.00001 0.00000 0.00236 0.00236 2.98827 D11 -1.19964 0.00001 0.00000 0.00269 0.00269 -1.19695 D12 0.80081 0.00001 0.00000 0.00259 0.00259 0.80340 D13 1.20657 0.00003 0.00000 0.00296 0.00296 1.20953 D14 -2.97897 0.00004 0.00000 0.00328 0.00328 -2.97569 D15 -0.97852 0.00003 0.00000 0.00318 0.00318 -0.97534 D16 0.98442 -0.00002 0.00000 0.00161 0.00161 0.98603 D17 -0.95461 -0.00006 0.00000 0.00129 0.00129 -0.95332 D18 -3.05413 -0.00003 0.00000 0.00118 0.00118 -3.05295 D19 3.10182 0.00002 0.00000 0.00150 0.00150 3.10333 D20 1.16279 -0.00003 0.00000 0.00118 0.00118 1.16398 D21 -0.93673 0.00001 0.00000 0.00108 0.00108 -0.93566 D22 -1.12508 -0.00001 0.00000 0.00108 0.00108 -1.12400 D23 -3.06410 -0.00006 0.00000 0.00076 0.00076 -3.06335 D24 1.11956 -0.00002 0.00000 0.00065 0.00065 1.12021 D25 2.96559 0.00001 0.00000 0.00010 0.00010 2.96569 D26 0.07763 0.00001 0.00000 -0.00002 -0.00002 0.07761 D27 -0.61700 -0.00003 0.00000 -0.00083 -0.00082 -0.61782 D28 2.77823 -0.00002 0.00000 -0.00095 -0.00094 2.77729 D29 1.12998 0.00000 0.00000 0.00035 0.00035 1.13033 D30 -1.75798 0.00000 0.00000 0.00023 0.00023 -1.75775 D31 2.76352 0.00005 0.00000 0.00409 0.00409 2.76761 D32 -1.51900 0.00004 0.00000 0.00410 0.00410 -1.51490 D33 0.57992 0.00004 0.00000 0.00371 0.00371 0.58363 D34 -0.80915 0.00002 0.00000 0.00322 0.00322 -0.80593 D35 1.19153 0.00000 0.00000 0.00322 0.00322 1.19475 D36 -2.99274 0.00000 0.00000 0.00283 0.00283 -2.98991 D37 0.96866 0.00000 0.00000 0.00312 0.00312 0.97179 D38 2.96933 -0.00001 0.00000 0.00313 0.00313 2.97246 D39 -1.21493 -0.00001 0.00000 0.00274 0.00274 -1.21219 D40 0.95732 -0.00001 0.00000 0.00112 0.00112 0.95844 D41 -0.98147 -0.00003 0.00000 0.00129 0.00129 -0.98019 D42 3.05790 -0.00004 0.00000 0.00141 0.00141 3.05932 D43 -1.16023 0.00000 0.00000 0.00116 0.00116 -1.15907 D44 -3.09903 -0.00002 0.00000 0.00133 0.00133 -3.09770 D45 0.94035 -0.00002 0.00000 0.00145 0.00145 0.94180 D46 3.06748 0.00003 0.00000 0.00124 0.00124 3.06871 D47 1.12868 0.00001 0.00000 0.00140 0.00140 1.13008 D48 -1.11513 0.00001 0.00000 0.00153 0.00153 -1.11360 D49 0.00115 0.00000 0.00000 -0.00081 -0.00081 0.00034 D50 -2.88769 -0.00001 0.00000 -0.00077 -0.00077 -2.88845 D51 2.88989 -0.00001 0.00000 -0.00067 -0.00067 2.88922 D52 0.00105 -0.00001 0.00000 -0.00062 -0.00062 0.00043 D53 -0.62252 -0.00001 0.00000 -0.00274 -0.00274 -0.62525 D54 -2.63811 0.00000 0.00000 -0.00240 -0.00240 -2.64051 D55 1.57669 -0.00001 0.00000 -0.00256 -0.00256 1.57413 D56 0.00627 0.00000 0.00000 -0.00445 -0.00445 0.00182 D57 -2.06780 0.00000 0.00000 -0.00494 -0.00494 -2.07274 D58 2.18529 -0.00001 0.00000 -0.00490 -0.00490 2.18039 D59 -2.17088 -0.00001 0.00000 -0.00486 -0.00486 -2.17573 D60 2.03824 -0.00001 0.00000 -0.00534 -0.00534 2.03290 D61 0.00814 -0.00001 0.00000 -0.00531 -0.00530 0.00283 D62 2.08237 -0.00001 0.00000 -0.00510 -0.00510 2.07727 D63 0.00830 -0.00002 0.00000 -0.00559 -0.00559 0.00271 D64 -2.02180 -0.00002 0.00000 -0.00555 -0.00555 -2.02735 D65 -0.32372 0.00001 0.00000 0.00429 0.00429 -0.31942 D66 -1.83822 0.00002 0.00000 0.00064 0.00064 -1.83758 D67 0.09492 0.00003 0.00000 0.00062 0.00062 0.09554 D68 2.80163 -0.00002 0.00000 0.00072 0.00072 2.80235 D69 1.29362 0.00004 0.00000 0.00049 0.00049 1.29411 D70 -3.05642 0.00005 0.00000 0.00047 0.00047 -3.05595 D71 -0.34971 0.00000 0.00000 0.00057 0.00057 -0.34915 D72 -0.15884 -0.00001 0.00000 -0.00020 -0.00020 -0.15905 D73 2.99143 -0.00003 0.00000 -0.00007 -0.00007 2.99136 D74 -0.00124 0.00001 0.00000 -0.00181 -0.00181 -0.00305 D75 1.81999 0.00004 0.00000 -0.00125 -0.00125 1.81874 D76 -1.79909 0.00003 0.00000 -0.00053 -0.00053 -1.79962 D77 -1.81939 -0.00007 0.00000 -0.00134 -0.00134 -1.82072 D78 0.00184 -0.00004 0.00000 -0.00078 -0.00078 0.00106 D79 2.66595 -0.00005 0.00000 -0.00006 -0.00006 2.66589 D80 1.79398 0.00000 0.00000 -0.00161 -0.00161 1.79237 D81 -2.66798 0.00003 0.00000 -0.00105 -0.00105 -2.66902 D82 -0.00387 0.00002 0.00000 -0.00033 -0.00033 -0.00420 D83 2.36810 0.00008 0.00000 -0.00253 -0.00253 2.36556 D84 -1.29815 0.00001 0.00000 -0.00234 -0.00234 -1.30048 D85 1.83694 0.00004 0.00000 0.00055 0.00055 1.83749 D86 -1.29525 -0.00001 0.00000 0.00031 0.00031 -1.29494 D87 -0.09802 0.00004 0.00000 0.00069 0.00069 -0.09733 D88 3.05297 -0.00001 0.00000 0.00045 0.00045 3.05342 D89 -2.79995 0.00004 0.00000 0.00010 0.00010 -2.79985 D90 0.35105 0.00000 0.00000 -0.00014 -0.00014 0.35091 D91 0.16001 -0.00002 0.00000 -0.00029 -0.00029 0.15972 D92 -2.98996 0.00002 0.00000 -0.00007 -0.00007 -2.99003 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.009402 0.001800 NO RMS Displacement 0.001805 0.001200 NO Predicted change in Energy=-7.360327D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390615 1.375402 0.119530 2 6 0 -1.349930 -1.345474 0.348534 3 6 0 -1.118431 -0.579814 1.486945 4 6 0 -1.139106 0.818022 1.369344 5 1 0 -1.247121 2.444470 -0.018794 6 1 0 -1.173921 -2.417809 0.390544 7 1 0 -0.699115 -1.040419 2.377374 8 1 0 -0.735357 1.433075 2.169055 9 6 0 -2.337360 -0.859624 -0.692784 10 1 0 -2.140228 -1.334534 -1.659690 11 1 0 -3.329941 -1.213833 -0.384664 12 6 0 -2.361529 0.693040 -0.822362 13 1 0 -3.364700 1.062588 -0.571904 14 1 0 -2.179540 1.007141 -1.855567 15 6 0 1.500981 -1.098515 0.146955 16 6 0 0.474247 -0.748364 -0.858838 17 6 0 0.454757 0.640951 -0.972579 18 6 0 1.470524 1.177414 -0.040045 19 8 0 1.975905 0.098876 0.695686 20 1 0 0.196144 -1.462797 -1.621842 21 1 0 0.162062 1.213926 -1.842092 22 8 0 1.914192 -2.167813 0.507472 23 8 0 1.855254 2.301699 0.139170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730799 0.000000 3 C 2.401411 1.391332 0.000000 4 C 1.391389 2.401502 1.402927 0.000000 5 H 1.087489 3.809091 3.380844 2.141011 0.000000 6 H 3.809049 1.087496 2.140888 3.380808 4.880029 7 H 3.378198 2.152396 1.086668 2.159519 4.264550 8 H 2.152496 3.378214 2.159570 1.086665 2.464042 9 C 2.559594 1.515061 2.513026 2.915935 3.543998 10 H 3.327356 2.158161 3.393374 3.848479 4.215573 11 H 3.274040 2.115504 2.965751 3.464785 4.225540 12 C 1.515076 2.559271 2.915193 2.512670 2.226014 13 H 2.114934 3.271891 3.461512 2.963363 2.588371 14 H 2.158478 3.328830 3.849255 3.393865 2.511784 15 C 3.805567 2.868678 2.987631 3.483878 4.486901 16 C 2.990869 2.267577 2.840374 3.165639 3.723302 17 C 2.266609 2.991340 3.164560 2.838372 2.656836 18 C 2.872416 3.804066 3.481700 2.987593 2.998579 19 O 3.646221 3.642504 3.265214 3.267152 4.049716 20 H 3.688570 2.507287 3.488884 3.991518 4.463128 21 H 2.506958 3.692626 3.992449 3.487563 2.612366 22 O 4.860722 3.369866 3.560605 4.356681 5.616406 23 O 3.375511 4.859928 4.354585 3.561013 3.109674 6 7 8 9 10 6 H 0.000000 7 H 2.463765 0.000000 8 H 4.264358 2.482515 0.000000 9 C 2.226012 3.484595 4.001625 0.000000 10 H 2.512110 4.296650 4.928753 1.095129 0.000000 11 H 2.588229 3.818400 4.501052 1.098007 1.748049 12 C 3.543859 4.000852 3.484346 1.558249 2.204801 13 H 4.223622 4.497357 3.816223 2.182874 2.903240 14 H 4.217413 4.929701 4.297053 2.204945 2.350181 15 C 2.992486 3.133459 3.936882 3.936380 4.071618 16 C 2.657905 3.454728 3.923003 2.818703 2.796505 17 C 3.723803 3.921813 3.451622 3.182126 3.332958 18 C 4.483763 3.933197 3.132315 4.367559 4.687287 19 O 4.043293 3.358840 3.361821 4.631504 4.954293 20 H 2.615114 4.119905 4.860520 2.765069 2.340196 21 H 4.467551 4.860822 4.116149 3.444943 3.439252 22 O 3.100421 3.405426 4.769419 4.607349 4.672181 23 O 5.613630 4.764883 3.403851 5.316401 5.694029 11 12 13 14 15 11 H 0.000000 12 C 2.183018 0.000000 13 H 2.284373 1.098020 0.000000 14 H 2.901672 1.095122 1.747990 0.000000 15 C 4.861453 4.366718 5.372334 4.689362 0.000000 16 C 3.861780 3.181289 4.254338 3.334344 1.479327 17 C 4.255562 2.820770 3.863491 2.802371 2.318121 18 C 5.374131 3.940973 4.865742 4.080206 2.283801 19 O 5.571568 4.633664 5.572933 4.959996 1.400144 20 H 3.745112 3.439257 4.489938 3.434980 2.227991 21 H 4.495797 2.771224 3.751577 2.350753 3.331125 22 O 5.404343 5.313636 6.282296 5.694113 1.201713 23 O 6.286463 4.614497 5.411925 4.683420 3.418628 16 17 18 19 20 16 C 0.000000 17 C 1.394100 0.000000 18 C 2.317674 1.479593 0.000000 19 O 2.321495 2.321820 1.399984 0.000000 20 H 1.081633 2.216794 3.331191 3.313202 0.000000 21 H 2.216942 1.081676 2.227280 3.312655 2.685985 22 O 2.440303 3.494232 3.418649 2.275327 2.825370 23 O 3.493721 2.440381 1.201728 2.275235 4.474956 21 22 23 21 H 0.000000 22 O 4.475105 0.000000 23 O 2.824101 4.485048 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 -1.310267 -1.366433 -0.295919 2 6 0 -1.308489 1.364361 -0.300423 3 6 0 -0.931119 0.698237 -1.462178 4 6 0 -0.931803 -0.704688 -1.459887 5 1 0 -1.158053 -2.441068 -0.227928 6 1 0 -1.154371 2.438953 -0.236019 7 1 0 -0.424482 1.236444 -2.258734 8 1 0 -0.425375 -1.246068 -2.254418 9 6 0 -2.395937 0.780398 0.578129 10 1 0 -2.321192 1.177064 1.596155 11 1 0 -3.355251 1.144351 0.187138 12 6 0 -2.397773 -0.777850 0.579499 13 1 0 -3.356959 -1.140022 0.186510 14 1 0 -2.326853 -1.173109 1.598337 15 6 0 1.506159 1.142874 0.207526 16 6 0 0.380483 0.696487 1.057231 17 6 0 0.381212 -0.697612 1.056519 18 6 0 1.508739 -1.140926 0.207196 19 8 0 2.068619 0.001594 -0.376874 20 1 0 0.000660 1.341730 1.837825 21 1 0 0.005386 -1.344250 1.837951 22 8 0 1.932112 2.244030 -0.016377 23 8 0 1.937925 -2.241013 -0.015871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240147 0.8487054 0.6472618 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5414463393 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000281 0.000005 0.000011 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683394619 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128519 -0.000007047 -0.000007145 2 6 -0.000002120 -0.000015521 -0.000045472 3 6 -0.000069639 -0.000004965 0.000030842 4 6 -0.000068494 -0.000002740 0.000006684 5 1 -0.000035016 0.000005659 0.000007500 6 1 -0.000023306 -0.000000025 -0.000010185 7 1 -0.000000635 -0.000001734 -0.000009634 8 1 -0.000015904 0.000000341 0.000000639 9 6 -0.000006812 0.000028016 -0.000004643 10 1 -0.000056464 -0.000008573 0.000007183 11 1 0.000001884 0.000008008 0.000002614 12 6 -0.000029626 0.000008175 0.000009023 13 1 0.000000497 0.000000349 -0.000019020 14 1 0.000022787 -0.000005437 -0.000005157 15 6 0.000016627 0.000037924 -0.000033010 16 6 -0.000176427 0.000028104 0.000106648 17 6 -0.000000527 -0.000014561 0.000014029 18 6 -0.000002125 0.000014037 -0.000009464 19 8 0.000014411 0.000006503 -0.000009738 20 1 0.000177097 -0.000034290 -0.000003408 21 1 0.000043232 -0.000018379 -0.000019022 22 8 0.000071580 -0.000032937 -0.000014644 23 8 0.000010462 0.000009094 0.000005380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177097 RMS 0.000042888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080959 RMS 0.000020474 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 25 28 29 31 32 36 37 38 39 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02895 0.00080 0.00412 0.00666 0.01054 Eigenvalues --- 0.01342 0.01492 0.01658 0.01765 0.01870 Eigenvalues --- 0.02376 0.02460 0.02617 0.03000 0.03427 Eigenvalues --- 0.03562 0.03768 0.03971 0.04037 0.04422 Eigenvalues --- 0.04510 0.04966 0.05277 0.05439 0.06365 Eigenvalues --- 0.06622 0.06843 0.07415 0.08183 0.08766 Eigenvalues --- 0.10055 0.10543 0.11308 0.12482 0.13389 Eigenvalues --- 0.14388 0.16620 0.17519 0.18837 0.21315 Eigenvalues --- 0.21866 0.22858 0.23481 0.25956 0.27974 Eigenvalues --- 0.28700 0.30231 0.31289 0.32156 0.33106 Eigenvalues --- 0.33659 0.33908 0.34100 0.34290 0.34851 Eigenvalues --- 0.34888 0.35912 0.36448 0.36563 0.40475 Eigenvalues --- 0.52949 0.92792 0.939531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R15 D90 D81 1 0.60825 0.53737 0.15855 -0.12184 -0.12001 D4 D83 D71 R21 D3 1 -0.11941 -0.11660 0.11612 -0.11524 -0.11442 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05543 -0.08631 -0.00001 -0.02895 2 R2 0.00249 0.00025 0.00001 0.00080 3 R3 0.01918 -0.00391 0.00000 0.00412 4 R4 -0.44607 0.60825 0.00002 0.00666 5 R5 0.05694 -0.07857 0.00001 0.01054 6 R6 0.00249 0.00049 0.00001 0.01342 7 R7 0.02361 -0.02554 0.00000 0.01492 8 R8 -0.47144 0.53737 0.00001 0.01658 9 R9 -0.04261 0.07768 0.00001 0.01765 10 R10 -0.00026 0.00060 0.00001 0.01870 11 R11 -0.00026 0.00061 0.00001 0.02376 12 R12 -0.00290 0.00065 -0.00001 0.02460 13 R13 -0.00205 0.00049 0.00000 0.02617 14 R14 0.00615 -0.00164 0.00001 0.03000 15 R15 0.07725 0.15855 0.00000 0.03427 16 R16 -0.00179 -0.00036 0.00000 0.03562 17 R17 0.00047 0.00170 0.00000 0.03768 18 R18 0.01709 -0.01855 0.00000 0.03971 19 R19 0.00276 0.00805 -0.00001 0.04037 20 R20 -0.00185 0.00087 0.00000 0.04422 21 R21 0.06675 -0.11524 -0.00001 0.04510 22 R22 0.01414 -0.00344 -0.00001 0.04966 23 R23 0.01681 -0.01994 0.00000 0.05277 24 R24 0.00684 -0.00100 -0.00002 0.05439 25 R25 0.00274 0.00892 0.00000 0.06365 26 R26 -0.00187 0.00140 0.00000 0.06622 27 A1 -0.02508 -0.00664 -0.00001 0.06843 28 A2 -0.02059 0.04090 -0.00001 0.07415 29 A3 0.00982 -0.03520 0.00001 0.08183 30 A4 -0.01506 0.01242 -0.00001 0.08766 31 A5 0.05215 -0.01592 0.00000 0.10055 32 A6 0.08007 -0.05601 0.00000 0.10543 33 A7 -0.02358 0.00010 0.00001 0.11308 34 A8 -0.02736 0.03860 -0.00001 0.12482 35 A9 0.02040 -0.01517 0.00000 0.13389 36 A10 -0.00743 0.01017 0.00000 0.14388 37 A11 0.04071 -0.04692 -0.00002 0.16620 38 A12 0.07545 -0.05132 0.00005 0.17519 39 A13 -0.01873 0.01348 0.00008 0.18837 40 A14 0.00820 0.00604 -0.00002 0.21315 41 A15 0.02245 -0.01931 0.00000 0.21866 42 A16 -0.01989 0.00551 -0.00001 0.22858 43 A17 0.01074 0.00631 0.00003 0.23481 44 A18 0.02204 -0.01254 -0.00009 0.25956 45 A19 0.00066 0.01848 0.00005 0.27974 46 A20 0.00287 -0.01934 0.00004 0.28700 47 A21 -0.01210 0.01352 -0.00010 0.30231 48 A22 0.01029 -0.00124 0.00000 0.31289 49 A23 -0.00671 -0.00708 0.00001 0.32156 50 A24 0.00703 -0.00620 0.00004 0.33106 51 A25 -0.06200 0.07997 0.00007 0.33659 52 A26 -0.02615 0.00766 -0.00003 0.33908 53 A27 0.01185 -0.01894 0.00000 0.34100 54 A28 -0.00054 0.01380 -0.00002 0.34290 55 A29 0.00554 -0.00782 -0.00001 0.34851 56 A30 0.00779 0.00783 0.00001 0.34888 57 A31 0.00380 -0.00485 0.00011 0.35912 58 A32 0.00655 -0.00693 -0.00003 0.36448 59 A33 -0.00722 -0.00063 -0.00008 0.36563 60 A34 0.00071 0.00786 0.00004 0.40475 61 A35 0.04173 -0.06001 -0.00001 0.52949 62 A36 0.01101 -0.02219 0.00006 0.92792 63 A37 0.10165 -0.01654 0.00004 0.93953 64 A38 -0.01003 0.00892 0.000001000.00000 65 A39 -0.00764 0.01538 0.000001000.00000 66 A40 -0.05708 0.02078 0.000001000.00000 67 A41 0.01965 -0.02170 0.000001000.00000 68 A42 0.03871 -0.07872 0.000001000.00000 69 A43 0.10089 -0.02432 0.000001000.00000 70 A44 -0.00918 0.03948 0.000001000.00000 71 A45 -0.06293 0.00337 0.000001000.00000 72 A46 -0.00573 0.01422 0.000001000.00000 73 A47 0.00605 -0.02416 0.000001000.00000 74 A48 -0.00694 0.00897 0.000001000.00000 75 A49 0.00092 0.01560 0.000001000.00000 76 A50 0.01389 -0.00760 0.000001000.00000 77 A51 -0.07612 -0.00188 0.000001000.00000 78 D1 -0.03996 0.00483 0.000001000.00000 79 D2 0.01995 -0.00017 0.000001000.00000 80 D3 0.11503 -0.11442 0.000001000.00000 81 D4 0.17494 -0.11941 0.000001000.00000 82 D5 0.02004 -0.03779 0.000001000.00000 83 D6 0.07995 -0.04278 0.000001000.00000 84 D7 -0.12137 0.09429 0.000001000.00000 85 D8 -0.12228 0.07662 0.000001000.00000 86 D9 -0.11152 0.06743 0.000001000.00000 87 D10 0.03255 -0.01730 0.000001000.00000 88 D11 0.03163 -0.03498 0.000001000.00000 89 D12 0.04239 -0.04416 0.000001000.00000 90 D13 -0.06613 0.02807 0.000001000.00000 91 D14 -0.06704 0.01039 0.000001000.00000 92 D15 -0.05628 0.00121 0.000001000.00000 93 D16 0.00704 0.02038 0.000001000.00000 94 D17 -0.00321 0.01383 0.000001000.00000 95 D18 -0.01633 0.00926 0.000001000.00000 96 D19 -0.00214 -0.00061 0.000001000.00000 97 D20 -0.01239 -0.00716 0.000001000.00000 98 D21 -0.02551 -0.01173 0.000001000.00000 99 D22 0.00804 -0.00239 0.000001000.00000 100 D23 -0.00221 -0.00893 0.000001000.00000 101 D24 -0.01534 -0.01350 0.000001000.00000 102 D25 0.03238 -0.02358 0.000001000.00000 103 D26 -0.02338 -0.02169 0.000001000.00000 104 D27 -0.11524 0.10094 0.000001000.00000 105 D28 -0.17099 0.10283 0.000001000.00000 106 D29 -0.02103 0.04135 0.000001000.00000 107 D30 -0.07678 0.04324 0.000001000.00000 108 D31 0.07898 -0.09214 0.000001000.00000 109 D32 0.09307 -0.09489 0.000001000.00000 110 D33 0.09643 -0.10731 0.000001000.00000 111 D34 -0.06914 0.02686 0.000001000.00000 112 D35 -0.05505 0.02411 0.000001000.00000 113 D36 -0.05169 0.01169 0.000001000.00000 114 D37 0.01548 -0.05156 0.000001000.00000 115 D38 0.02957 -0.05431 0.000001000.00000 116 D39 0.03293 -0.06674 0.000001000.00000 117 D40 -0.00161 -0.01888 0.000001000.00000 118 D41 -0.00965 0.00030 0.000001000.00000 119 D42 0.00934 -0.01025 0.000001000.00000 120 D43 0.00620 -0.00176 0.000001000.00000 121 D44 -0.00184 0.01742 0.000001000.00000 122 D45 0.01715 0.00687 0.000001000.00000 123 D46 -0.00873 0.00630 0.000001000.00000 124 D47 -0.01677 0.02548 0.000001000.00000 125 D48 0.00221 0.01493 0.000001000.00000 126 D49 0.00999 0.01207 0.000001000.00000 127 D50 -0.04807 0.01425 0.000001000.00000 128 D51 0.06346 0.01395 0.000001000.00000 129 D52 0.00541 0.01612 0.000001000.00000 130 D53 0.05688 -0.04120 0.000001000.00000 131 D54 0.04755 -0.02686 0.000001000.00000 132 D55 0.03659 -0.01494 0.000001000.00000 133 D56 0.01609 0.00949 0.000001000.00000 134 D57 0.01400 0.03368 0.000001000.00000 135 D58 0.00147 0.03978 0.000001000.00000 136 D59 0.02967 -0.01981 0.000001000.00000 137 D60 0.02759 0.00438 0.000001000.00000 138 D61 0.01506 0.01048 0.000001000.00000 139 D62 0.01676 -0.01041 0.000001000.00000 140 D63 0.01468 0.01378 0.000001000.00000 141 D64 0.00215 0.01988 0.000001000.00000 142 D65 0.06629 -0.02959 0.000001000.00000 143 D66 -0.05169 0.02796 0.000001000.00000 144 D67 -0.02620 -0.01701 0.000001000.00000 145 D68 -0.19390 0.08006 0.000001000.00000 146 D69 -0.04705 0.06402 0.000001000.00000 147 D70 -0.02157 0.01905 0.000001000.00000 148 D71 -0.18926 0.11612 0.000001000.00000 149 D72 0.03904 0.04800 0.000001000.00000 150 D73 0.03497 0.01593 0.000001000.00000 151 D74 0.00181 -0.00816 0.000001000.00000 152 D75 0.04952 -0.08948 0.000001000.00000 153 D76 -0.11898 0.04088 0.000001000.00000 154 D77 -0.04544 0.06454 0.000001000.00000 155 D78 0.00226 -0.01678 0.000001000.00000 156 D79 -0.16624 0.11357 0.000001000.00000 157 D80 0.11925 -0.03868 0.000001000.00000 158 D81 0.16696 -0.12001 0.000001000.00000 159 D82 -0.00154 0.01035 0.000001000.00000 160 D83 0.09876 -0.11660 0.000001000.00000 161 D84 -0.08737 -0.00302 0.000001000.00000 162 D85 0.05635 0.00193 0.000001000.00000 163 D86 0.05274 -0.04956 0.000001000.00000 164 D87 0.02245 0.04550 0.000001000.00000 165 D88 0.01884 -0.00599 0.000001000.00000 166 D89 0.19612 -0.07035 0.000001000.00000 167 D90 0.19251 -0.12184 0.000001000.00000 168 D91 -0.03769 -0.06007 0.000001000.00000 169 D92 -0.03453 -0.01421 0.000001000.00000 RFO step: Lambda0=3.453733277D-09 Lambda=-5.55045321D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125365 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62934 0.00000 0.00000 -0.00014 -0.00014 2.62920 R2 2.05506 0.00000 0.00000 0.00001 0.00001 2.05507 R3 2.86308 0.00001 0.00000 0.00001 0.00001 2.86309 R4 4.28327 0.00002 0.00000 -0.00081 -0.00081 4.28246 R5 2.62924 0.00001 0.00000 -0.00008 -0.00008 2.62916 R6 2.05507 0.00000 0.00000 -0.00002 -0.00002 2.05505 R7 2.86305 -0.00002 0.00000 -0.00006 -0.00006 2.86299 R8 4.28510 0.00007 0.00000 0.00163 0.00163 4.28673 R9 2.65115 0.00001 0.00000 0.00009 0.00009 2.65123 R10 2.05351 0.00000 0.00000 0.00000 0.00000 2.05350 R11 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R12 2.06949 -0.00001 0.00000 0.00001 0.00001 2.06950 R13 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R14 2.94466 -0.00001 0.00000 0.00002 0.00002 2.94469 R15 4.42233 0.00006 0.00000 0.00567 0.00567 4.42800 R16 2.07496 0.00000 0.00000 -0.00002 -0.00002 2.07494 R17 2.06948 0.00000 0.00000 0.00001 0.00001 2.06949 R18 2.79552 0.00002 0.00000 0.00005 0.00005 2.79557 R19 2.64589 0.00000 0.00000 0.00006 0.00006 2.64595 R20 2.27091 0.00005 0.00000 0.00000 0.00000 2.27091 R21 2.63447 0.00001 0.00000 -0.00011 -0.00011 2.63436 R22 2.04399 -0.00001 0.00000 -0.00008 -0.00008 2.04391 R23 2.79602 0.00000 0.00000 0.00020 0.00020 2.79623 R24 2.04407 0.00000 0.00000 0.00001 0.00001 2.04408 R25 2.64559 -0.00001 0.00000 -0.00019 -0.00019 2.64539 R26 2.27094 0.00001 0.00000 -0.00001 -0.00001 2.27093 A1 2.07626 0.00001 0.00000 -0.00011 -0.00011 2.07615 A2 2.08730 -0.00002 0.00000 0.00017 0.00017 2.08747 A3 1.72726 0.00004 0.00000 -0.00005 -0.00005 1.72721 A4 2.03559 -0.00001 0.00000 0.00000 0.00000 2.03558 A5 1.72119 0.00000 0.00000 0.00011 0.00011 1.72130 A6 1.64713 -0.00001 0.00000 -0.00019 -0.00019 1.64694 A7 2.07613 0.00000 0.00000 0.00014 0.00014 2.07627 A8 2.08787 -0.00001 0.00000 -0.00043 -0.00043 2.08744 A9 1.72835 0.00002 0.00000 -0.00036 -0.00036 1.72799 A10 2.03560 0.00000 0.00000 0.00028 0.00028 2.03587 A11 1.72139 0.00001 0.00000 0.00007 0.00007 1.72146 A12 1.64476 0.00000 0.00000 0.00033 0.00033 1.64510 A13 2.06834 0.00001 0.00000 0.00007 0.00007 2.06842 A14 2.09602 -0.00001 0.00000 0.00002 0.00002 2.09603 A15 2.09060 0.00000 0.00000 -0.00003 -0.00003 2.09056 A16 2.06815 -0.00001 0.00000 0.00013 0.00013 2.06827 A17 2.09610 0.00000 0.00000 -0.00010 -0.00010 2.09600 A18 2.09068 0.00000 0.00000 -0.00005 -0.00005 2.09063 A19 1.92885 -0.00001 0.00000 0.00029 0.00029 1.92914 A20 1.86800 0.00000 0.00000 -0.00030 -0.00030 1.86770 A21 1.96795 0.00000 0.00000 0.00014 0.00013 1.96808 A22 1.84480 0.00000 0.00000 -0.00003 -0.00003 1.84477 A23 1.94064 0.00001 0.00000 0.00000 0.00000 1.94065 A24 1.90789 0.00000 0.00000 -0.00013 -0.00013 1.90776 A25 1.76115 0.00001 0.00000 -0.00171 -0.00171 1.75944 A26 1.96831 0.00001 0.00000 0.00003 0.00003 1.96835 A27 1.86721 0.00000 0.00000 0.00021 0.00022 1.86743 A28 1.92928 -0.00001 0.00000 -0.00012 -0.00012 1.92916 A29 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A30 1.94085 0.00000 0.00000 -0.00005 -0.00005 1.94081 A31 1.84471 0.00000 0.00000 -0.00008 -0.00008 1.84463 A32 1.87492 0.00000 0.00000 0.00004 0.00004 1.87496 A33 2.28265 0.00002 0.00000 0.00001 0.00001 2.28266 A34 2.12557 -0.00002 0.00000 -0.00004 -0.00004 2.12553 A35 1.70520 0.00008 0.00000 -0.00038 -0.00038 1.70482 A36 1.86985 -0.00001 0.00000 -0.00010 -0.00010 1.86975 A37 1.56563 0.00000 0.00000 0.00036 0.00036 1.56599 A38 1.87660 -0.00002 0.00000 0.00004 0.00004 1.87664 A39 2.09639 -0.00003 0.00000 -0.00005 -0.00004 2.09634 A40 2.21067 0.00001 0.00000 0.00003 0.00002 2.21070 A41 1.87024 0.00000 0.00000 0.00017 0.00017 1.87041 A42 1.70901 0.00003 0.00000 0.00067 0.00067 1.70968 A43 1.56617 0.00000 0.00000 0.00010 0.00010 1.56626 A44 1.87581 0.00001 0.00000 -0.00010 -0.00010 1.87572 A45 2.21088 0.00000 0.00000 -0.00010 -0.00010 2.21078 A46 2.09480 -0.00002 0.00000 -0.00023 -0.00023 2.09457 A47 1.87520 0.00000 0.00000 0.00012 0.00012 1.87532 A48 2.28232 0.00000 0.00000 -0.00013 -0.00013 2.28219 A49 2.12563 0.00000 0.00000 0.00001 0.00001 2.12564 A50 1.90755 0.00000 0.00000 -0.00005 -0.00005 1.90750 A51 1.80483 -0.00002 0.00000 0.00032 0.00032 1.80515 D1 -2.96652 -0.00002 0.00000 -0.00002 -0.00002 -2.96654 D2 -0.07853 -0.00002 0.00000 -0.00013 -0.00013 -0.07866 D3 0.61812 0.00002 0.00000 -0.00017 -0.00017 0.61795 D4 -2.77708 0.00002 0.00000 -0.00027 -0.00027 -2.77735 D5 -1.13201 0.00001 0.00000 0.00004 0.00004 -1.13197 D6 1.75597 0.00001 0.00000 -0.00006 -0.00006 1.75591 D7 -0.58633 -0.00002 0.00000 0.00216 0.00216 -0.58417 D8 1.51164 -0.00002 0.00000 0.00232 0.00232 1.51396 D9 -2.77120 -0.00002 0.00000 0.00229 0.00229 -2.76891 D10 2.98827 0.00001 0.00000 0.00204 0.00204 2.99031 D11 -1.19695 0.00001 0.00000 0.00221 0.00221 -1.19474 D12 0.80340 0.00001 0.00000 0.00217 0.00217 0.80558 D13 1.20953 0.00001 0.00000 0.00202 0.00202 1.21155 D14 -2.97569 0.00002 0.00000 0.00218 0.00218 -2.97351 D15 -0.97534 0.00002 0.00000 0.00215 0.00215 -0.97319 D16 0.98603 -0.00002 0.00000 0.00102 0.00102 0.98705 D17 -0.95332 -0.00004 0.00000 0.00082 0.00082 -0.95250 D18 -3.05295 -0.00002 0.00000 0.00099 0.00099 -3.05196 D19 3.10333 0.00000 0.00000 0.00092 0.00092 3.10425 D20 1.16398 -0.00002 0.00000 0.00073 0.00073 1.16470 D21 -0.93566 0.00000 0.00000 0.00090 0.00090 -0.93476 D22 -1.12400 -0.00001 0.00000 0.00090 0.00090 -1.12310 D23 -3.06335 -0.00003 0.00000 0.00070 0.00070 -3.06265 D24 1.12021 -0.00001 0.00000 0.00087 0.00087 1.12108 D25 2.96569 0.00000 0.00000 0.00005 0.00005 2.96574 D26 0.07761 0.00001 0.00000 -0.00021 -0.00021 0.07741 D27 -0.61782 -0.00002 0.00000 0.00008 0.00008 -0.61774 D28 2.77729 -0.00001 0.00000 -0.00018 -0.00018 2.77711 D29 1.13033 -0.00002 0.00000 0.00014 0.00014 1.13047 D30 -1.75775 -0.00001 0.00000 -0.00012 -0.00012 -1.75787 D31 2.76761 0.00003 0.00000 0.00224 0.00224 2.76984 D32 -1.51490 0.00002 0.00000 0.00218 0.00218 -1.51272 D33 0.58363 0.00002 0.00000 0.00190 0.00190 0.58553 D34 -0.80593 0.00000 0.00000 0.00224 0.00224 -0.80369 D35 1.19475 0.00000 0.00000 0.00218 0.00218 1.19693 D36 -2.98991 0.00000 0.00000 0.00190 0.00190 -2.98800 D37 0.97179 0.00001 0.00000 0.00254 0.00254 0.97433 D38 2.97246 0.00000 0.00000 0.00249 0.00249 2.97496 D39 -1.21219 0.00000 0.00000 0.00221 0.00221 -1.20998 D40 0.95844 0.00001 0.00000 0.00095 0.00095 0.95940 D41 -0.98019 0.00000 0.00000 0.00108 0.00108 -0.97911 D42 3.05932 -0.00001 0.00000 0.00094 0.00094 3.06025 D43 -1.15907 0.00000 0.00000 0.00089 0.00089 -1.15818 D44 -3.09770 -0.00001 0.00000 0.00101 0.00101 -3.09669 D45 0.94180 -0.00002 0.00000 0.00087 0.00087 0.94267 D46 3.06871 0.00000 0.00000 0.00052 0.00052 3.06923 D47 1.13008 -0.00001 0.00000 0.00065 0.00065 1.13073 D48 -1.11360 -0.00002 0.00000 0.00050 0.00050 -1.11310 D49 0.00034 0.00000 0.00000 -0.00089 -0.00089 -0.00055 D50 -2.88845 0.00000 0.00000 -0.00078 -0.00078 -2.88923 D51 2.88922 -0.00002 0.00000 -0.00063 -0.00063 2.88860 D52 0.00043 -0.00001 0.00000 -0.00052 -0.00052 -0.00009 D53 -0.62525 -0.00002 0.00000 -0.00239 -0.00239 -0.62765 D54 -2.64051 -0.00001 0.00000 -0.00217 -0.00217 -2.64268 D55 1.57413 -0.00001 0.00000 -0.00199 -0.00199 1.57213 D56 0.00182 0.00000 0.00000 -0.00281 -0.00281 -0.00099 D57 -2.07274 -0.00001 0.00000 -0.00310 -0.00310 -2.07584 D58 2.18039 -0.00001 0.00000 -0.00298 -0.00298 2.17740 D59 -2.17573 0.00000 0.00000 -0.00331 -0.00331 -2.17904 D60 2.03290 0.00000 0.00000 -0.00360 -0.00360 2.02930 D61 0.00283 0.00000 0.00000 -0.00348 -0.00348 -0.00064 D62 2.07727 0.00000 0.00000 -0.00319 -0.00319 2.07408 D63 0.00271 -0.00001 0.00000 -0.00348 -0.00348 -0.00076 D64 -2.02735 -0.00001 0.00000 -0.00336 -0.00336 -2.03071 D65 -0.31942 0.00000 0.00000 0.00299 0.00299 -0.31643 D66 -1.83758 0.00000 0.00000 0.00003 0.00003 -1.83755 D67 0.09554 0.00002 0.00000 -0.00022 -0.00022 0.09532 D68 2.80235 -0.00004 0.00000 -0.00016 -0.00016 2.80218 D69 1.29411 0.00003 0.00000 0.00028 0.00028 1.29439 D70 -3.05595 0.00005 0.00000 0.00004 0.00004 -3.05591 D71 -0.34915 0.00000 0.00000 0.00009 0.00009 -0.34905 D72 -0.15905 -0.00001 0.00000 0.00029 0.00029 -0.15875 D73 2.99136 -0.00004 0.00000 0.00007 0.00007 2.99143 D74 -0.00305 0.00002 0.00000 -0.00118 -0.00118 -0.00423 D75 1.81874 0.00005 0.00000 -0.00039 -0.00039 1.81834 D76 -1.79962 0.00002 0.00000 -0.00140 -0.00140 -1.80102 D77 -1.82072 -0.00006 0.00000 -0.00072 -0.00072 -1.82145 D78 0.00106 -0.00003 0.00000 0.00006 0.00006 0.00112 D79 2.66589 -0.00006 0.00000 -0.00095 -0.00095 2.66495 D80 1.79237 0.00002 0.00000 -0.00076 -0.00076 1.79161 D81 -2.66902 0.00005 0.00000 0.00002 0.00002 -2.66900 D82 -0.00420 0.00002 0.00000 -0.00098 -0.00098 -0.00518 D83 2.36556 0.00008 0.00000 -0.00179 -0.00179 2.36377 D84 -1.30048 0.00000 0.00000 -0.00173 -0.00173 -1.30221 D85 1.83749 0.00003 0.00000 0.00053 0.00053 1.83801 D86 -1.29494 0.00000 0.00000 0.00063 0.00063 -1.29431 D87 -0.09733 0.00002 0.00000 0.00011 0.00011 -0.09722 D88 3.05342 -0.00001 0.00000 0.00021 0.00021 3.05364 D89 -2.79985 0.00005 0.00000 0.00099 0.00099 -2.79885 D90 0.35091 0.00001 0.00000 0.00110 0.00110 0.35201 D91 0.15972 -0.00001 0.00000 -0.00025 -0.00025 0.15947 D92 -2.99003 0.00002 0.00000 -0.00035 -0.00035 -2.99038 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006053 0.001800 NO RMS Displacement 0.001254 0.001200 NO Predicted change in Energy=-2.758076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390911 1.375287 0.119244 2 6 0 -1.349949 -1.345773 0.348811 3 6 0 -1.118179 -0.579774 1.486887 4 6 0 -1.139549 0.818079 1.369082 5 1 0 -1.247893 2.444447 -0.018928 6 1 0 -1.173505 -2.418028 0.390830 7 1 0 -0.698376 -1.040018 2.377273 8 1 0 -0.736278 1.433405 2.168824 9 6 0 -2.338207 -0.860041 -0.691731 10 1 0 -2.143348 -1.336383 -1.658399 11 1 0 -3.330688 -1.212686 -0.381461 12 6 0 -2.360971 0.692494 -0.823227 13 1 0 -3.364290 1.063100 -0.574975 14 1 0 -2.177049 1.005159 -1.856531 15 6 0 1.501177 -1.098654 0.146007 16 6 0 0.474374 -0.747607 -0.859441 17 6 0 0.454824 0.641749 -0.971973 18 6 0 1.470782 1.177344 -0.038977 19 8 0 1.976366 0.098263 0.695624 20 1 0 0.196246 -1.461382 -1.622993 21 1 0 0.162817 1.215368 -1.841301 22 8 0 1.914447 -2.168263 0.505531 23 8 0 1.855333 2.301521 0.141271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731034 0.000000 3 C 2.401478 1.391290 0.000000 4 C 1.391315 2.401558 1.402972 0.000000 5 H 1.087496 3.809385 3.380861 2.140883 0.000000 6 H 3.809234 1.087487 2.140929 3.380905 4.880276 7 H 3.378165 2.152369 1.086667 2.159539 4.264416 8 H 2.152370 3.378294 2.159578 1.086665 2.463780 9 C 2.559637 1.515030 2.512647 2.915445 3.544163 10 H 3.328563 2.158347 3.393560 3.849021 4.217153 11 H 3.272773 2.115263 2.964203 3.462585 4.224226 12 C 1.515082 2.559370 2.915447 2.512740 2.226023 13 H 2.115094 3.273166 3.463427 2.964602 2.587748 14 H 2.158401 3.327839 3.848593 3.393521 2.512304 15 C 3.805953 2.868992 2.988013 3.484712 4.487556 16 C 2.990617 2.268442 2.840712 3.165823 3.723154 17 C 2.266180 2.991976 3.164246 2.837896 2.656550 18 C 2.872891 3.804343 3.481156 2.987562 2.999525 19 O 3.647130 3.642786 3.265278 3.268119 4.051050 20 H 3.687974 2.508405 3.489456 3.991592 4.462518 21 H 2.506668 3.693846 3.992534 3.487199 2.611855 22 O 4.861210 3.370065 3.561345 4.357850 5.617166 23 O 3.375869 4.860006 4.353656 3.560539 3.110644 6 7 8 9 10 6 H 0.000000 7 H 2.463862 0.000000 8 H 4.264500 2.482480 0.000000 9 C 2.226160 3.484282 4.001105 0.000000 10 H 2.511949 4.296792 4.929422 1.095134 0.000000 11 H 2.588962 3.817001 4.498523 1.098019 1.748040 12 C 3.543919 4.001128 3.484386 1.558261 2.204817 13 H 4.224993 4.499552 3.817329 2.182877 2.902072 14 H 4.216152 4.928927 4.296824 2.204927 2.350151 15 C 2.992425 3.133691 3.938187 3.936954 4.073692 16 C 2.658757 3.455020 3.923375 2.819819 2.799547 17 C 3.724369 3.921181 3.451093 3.183541 3.336868 18 C 4.483713 3.931947 3.132262 4.368687 4.690767 19 O 4.043056 3.358254 3.363236 4.632347 4.956983 20 H 2.616653 4.120683 4.860789 2.766281 2.343198 21 H 4.468750 4.860534 4.115460 3.447311 3.444312 22 O 3.100159 3.406348 4.771258 4.607597 4.673363 23 O 5.613402 4.763089 3.403093 5.317437 5.697597 11 12 13 14 15 11 H 0.000000 12 C 2.182938 0.000000 13 H 2.284245 1.098009 0.000000 14 H 2.902679 1.095127 1.747936 0.000000 15 C 4.861908 4.366214 5.372687 4.686741 0.000000 16 C 3.863064 3.180312 4.253812 3.331129 1.479353 17 C 4.256493 2.820178 3.862742 2.800227 2.318133 18 C 5.374352 3.941125 4.866032 4.079195 2.283706 19 O 5.571671 4.633844 5.573861 4.958509 1.400177 20 H 3.747334 3.437756 4.488737 3.430873 2.227954 21 H 4.497906 2.771169 3.750633 2.349339 3.330961 22 O 5.404751 5.313072 6.282855 5.691247 1.201712 23 O 6.286311 4.614807 5.412130 4.683148 3.418573 16 17 18 19 20 16 C 0.000000 17 C 1.394043 0.000000 18 C 2.317634 1.479701 0.000000 19 O 2.321573 2.321927 1.399881 0.000000 20 H 1.081593 2.216721 3.331130 3.313202 0.000000 21 H 2.216842 1.081683 2.227239 3.312533 2.685845 22 O 2.440333 3.494236 3.418540 2.275327 2.825334 23 O 3.493659 2.440405 1.201725 2.275148 4.474889 21 22 23 21 H 0.000000 22 O 4.474907 0.000000 23 O 2.823992 4.484992 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 -1.310498 -1.366786 -0.294714 2 6 0 -1.308700 1.364240 -0.301556 3 6 0 -0.931048 0.697020 -1.462541 4 6 0 -0.932283 -0.705947 -1.459189 5 1 0 -1.158610 -2.441442 -0.226220 6 1 0 -1.154268 2.438818 -0.237842 7 1 0 -0.424010 1.234395 -2.259401 8 1 0 -0.426282 -1.248077 -2.253481 9 6 0 -2.396791 0.780907 0.576565 10 1 0 -2.324326 1.179678 1.593939 11 1 0 -3.355778 1.143105 0.183118 12 6 0 -2.397272 -0.777347 0.581048 13 1 0 -3.356800 -1.141128 0.190415 14 1 0 -2.324402 -1.170464 1.600584 15 6 0 1.506068 1.143161 0.207681 16 6 0 0.380460 0.696347 1.057298 17 6 0 0.381430 -0.697696 1.056312 18 6 0 1.509204 -1.140542 0.206884 19 8 0 2.068994 0.002103 -0.376781 20 1 0 0.000516 1.341369 1.837959 21 1 0 0.006420 -1.344470 1.838034 22 8 0 1.931825 2.244447 -0.015957 23 8 0 1.938446 -2.240540 -0.016492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240626 0.8485810 0.6471736 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5193204793 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 -0.000016 -0.000068 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683394965 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111895 -0.000000176 -0.000048890 2 6 -0.000003357 0.000041471 -0.000023685 3 6 -0.000062158 -0.000012999 0.000034030 4 6 -0.000061731 -0.000038539 0.000078028 5 1 -0.000035621 0.000000998 -0.000004151 6 1 -0.000024319 0.000000151 -0.000015646 7 1 0.000000020 0.000001403 -0.000005047 8 1 -0.000008533 -0.000002070 0.000001983 9 6 -0.000017402 0.000012606 -0.000023284 10 1 -0.000027112 -0.000003332 0.000012428 11 1 0.000001593 0.000001341 -0.000004764 12 6 -0.000028408 0.000009982 -0.000008091 13 1 0.000001426 0.000000617 -0.000009842 14 1 0.000012473 -0.000001436 -0.000005609 15 6 0.000003386 0.000021644 -0.000057891 16 6 -0.000145649 0.000021713 0.000132589 17 6 0.000076124 0.000003567 0.000008515 18 6 -0.000038778 0.000039049 -0.000021383 19 8 -0.000006386 -0.000012843 -0.000005033 20 1 0.000143730 -0.000059164 -0.000013515 21 1 0.000022257 -0.000015454 -0.000009298 22 8 0.000067233 -0.000030007 -0.000011715 23 8 0.000019319 0.000021478 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145649 RMS 0.000042298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072215 RMS 0.000020381 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 25 28 29 31 32 36 37 38 39 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02882 0.00117 0.00434 0.00602 0.01039 Eigenvalues --- 0.01350 0.01515 0.01621 0.01744 0.01844 Eigenvalues --- 0.02353 0.02465 0.02619 0.02999 0.03428 Eigenvalues --- 0.03561 0.03773 0.03965 0.04034 0.04423 Eigenvalues --- 0.04517 0.04947 0.05282 0.05374 0.06360 Eigenvalues --- 0.06623 0.06852 0.07413 0.08181 0.08766 Eigenvalues --- 0.10045 0.10543 0.11231 0.12485 0.13389 Eigenvalues --- 0.14392 0.16521 0.17322 0.18581 0.21286 Eigenvalues --- 0.21874 0.22870 0.23481 0.25621 0.27833 Eigenvalues --- 0.28684 0.29881 0.31312 0.32170 0.33084 Eigenvalues --- 0.33608 0.33917 0.34100 0.34280 0.34847 Eigenvalues --- 0.34912 0.35623 0.36416 0.36492 0.40441 Eigenvalues --- 0.52957 0.92742 0.939151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R15 D90 D81 1 0.61118 0.53240 0.14986 -0.12710 -0.12229 D4 D71 D79 D83 R21 1 -0.12010 0.11929 0.11764 -0.11686 -0.11506 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05544 -0.08575 0.00000 -0.02882 2 R2 0.00249 0.00026 0.00000 0.00117 3 R3 0.01924 -0.00391 0.00001 0.00434 4 R4 -0.44583 0.61118 0.00002 0.00602 5 R5 0.05696 -0.07827 0.00001 0.01039 6 R6 0.00250 0.00049 0.00000 0.01350 7 R7 0.02360 -0.02524 -0.00001 0.01515 8 R8 -0.47179 0.53240 0.00002 0.01621 9 R9 -0.04263 0.07758 0.00000 0.01744 10 R10 -0.00026 0.00059 -0.00001 0.01844 11 R11 -0.00026 0.00063 0.00001 0.02353 12 R12 -0.00285 0.00049 0.00000 0.02465 13 R13 -0.00206 0.00042 0.00000 0.02619 14 R14 0.00616 -0.00174 0.00000 0.02999 15 R15 0.07589 0.14986 0.00000 0.03428 16 R16 -0.00179 -0.00037 -0.00001 0.03561 17 R17 0.00047 0.00170 0.00000 0.03773 18 R18 0.01707 -0.01850 0.00001 0.03965 19 R19 0.00272 0.00801 0.00000 0.04034 20 R20 -0.00185 0.00096 -0.00001 0.04423 21 R21 0.06680 -0.11506 0.00000 0.04517 22 R22 0.01408 -0.00302 0.00000 0.04947 23 R23 0.01678 -0.02073 0.00000 0.05282 24 R24 0.00684 -0.00108 0.00001 0.05374 25 R25 0.00278 0.00917 -0.00001 0.06360 26 R26 -0.00187 0.00152 -0.00001 0.06623 27 A1 -0.02504 -0.00711 0.00001 0.06852 28 A2 -0.02058 0.04090 0.00000 0.07413 29 A3 0.00979 -0.03473 0.00003 0.08181 30 A4 -0.01509 0.01285 0.00000 0.08766 31 A5 0.05212 -0.01652 0.00000 0.10045 32 A6 0.08014 -0.05582 0.00001 0.10543 33 A7 -0.02362 0.00008 0.00001 0.11231 34 A8 -0.02725 0.03875 0.00000 0.12485 35 A9 0.02049 -0.01348 0.00000 0.13389 36 A10 -0.00750 0.00980 0.00001 0.14392 37 A11 0.04069 -0.04836 -0.00004 0.16521 38 A12 0.07538 -0.05105 0.00008 0.17322 39 A13 -0.01873 0.01246 0.00005 0.18581 40 A14 0.00818 0.00668 -0.00004 0.21286 41 A15 0.02245 -0.01873 0.00000 0.21874 42 A16 -0.01993 0.00568 0.00001 0.22870 43 A17 0.01077 0.00598 0.00003 0.23481 44 A18 0.02206 -0.01273 -0.00010 0.25621 45 A19 0.00064 0.01689 0.00009 0.27833 46 A20 0.00293 -0.01897 0.00001 0.28684 47 A21 -0.01218 0.01342 -0.00012 0.29881 48 A22 0.01026 -0.00055 0.00006 0.31312 49 A23 -0.00667 -0.00637 -0.00001 0.32170 50 A24 0.00707 -0.00623 0.00002 0.33084 51 A25 -0.06155 0.08083 -0.00003 0.33608 52 A26 -0.02609 0.00712 0.00000 0.33917 53 A27 0.01178 -0.01873 0.00000 0.34100 54 A28 -0.00054 0.01405 -0.00002 0.34280 55 A29 0.00552 -0.00751 -0.00001 0.34847 56 A30 0.00778 0.00764 0.00002 0.34912 57 A31 0.00383 -0.00483 -0.00010 0.35623 58 A32 0.00653 -0.00671 -0.00003 0.36416 59 A33 -0.00721 -0.00084 -0.00003 0.36492 60 A34 0.00073 0.00784 0.00004 0.40441 61 A35 0.04180 -0.06039 -0.00001 0.52957 62 A36 0.01104 -0.02025 0.00005 0.92742 63 A37 0.10156 -0.01831 0.00005 0.93915 64 A38 -0.01001 0.00796 0.000001000.00000 65 A39 -0.00761 0.01510 0.000001000.00000 66 A40 -0.05713 0.02216 0.000001000.00000 67 A41 0.01961 -0.02396 0.000001000.00000 68 A42 0.03860 -0.07924 0.000001000.00000 69 A43 0.10085 -0.02704 0.000001000.00000 70 A44 -0.00921 0.04040 0.000001000.00000 71 A45 -0.06293 0.00423 0.000001000.00000 72 A46 -0.00576 0.01529 0.000001000.00000 73 A47 0.00605 -0.02469 0.000001000.00000 74 A48 -0.00693 0.00940 0.000001000.00000 75 A49 0.00090 0.01569 0.000001000.00000 76 A50 0.01389 -0.00779 0.000001000.00000 77 A51 -0.07630 -0.00023 0.000001000.00000 78 D1 -0.03994 0.00582 0.000001000.00000 79 D2 0.01998 -0.00079 0.000001000.00000 80 D3 0.11508 -0.11349 0.000001000.00000 81 D4 0.17500 -0.12010 0.000001000.00000 82 D5 0.02001 -0.03735 0.000001000.00000 83 D6 0.07993 -0.04396 0.000001000.00000 84 D7 -0.12187 0.09373 0.000001000.00000 85 D8 -0.12282 0.07625 0.000001000.00000 86 D9 -0.11206 0.06733 0.000001000.00000 87 D10 0.03206 -0.01771 0.000001000.00000 88 D11 0.03112 -0.03520 0.000001000.00000 89 D12 0.04187 -0.04411 0.000001000.00000 90 D13 -0.06661 0.02815 0.000001000.00000 91 D14 -0.06756 0.01067 0.000001000.00000 92 D15 -0.05680 0.00175 0.000001000.00000 93 D16 0.00679 0.02114 0.000001000.00000 94 D17 -0.00340 0.01445 0.000001000.00000 95 D18 -0.01658 0.00933 0.000001000.00000 96 D19 -0.00237 -0.00038 0.000001000.00000 97 D20 -0.01256 -0.00707 0.000001000.00000 98 D21 -0.02574 -0.01219 0.000001000.00000 99 D22 0.00779 -0.00177 0.000001000.00000 100 D23 -0.00241 -0.00846 0.000001000.00000 101 D24 -0.01558 -0.01358 0.000001000.00000 102 D25 0.03237 -0.02452 0.000001000.00000 103 D26 -0.02332 -0.02361 0.000001000.00000 104 D27 -0.11523 0.09928 0.000001000.00000 105 D28 -0.17092 0.10019 0.000001000.00000 106 D29 -0.02106 0.04108 0.000001000.00000 107 D30 -0.07675 0.04199 0.000001000.00000 108 D31 0.07848 -0.09049 0.000001000.00000 109 D32 0.09255 -0.09303 0.000001000.00000 110 D33 0.09597 -0.10531 0.000001000.00000 111 D34 -0.06963 0.02789 0.000001000.00000 112 D35 -0.05556 0.02535 0.000001000.00000 113 D36 -0.05214 0.01307 0.000001000.00000 114 D37 0.01495 -0.05212 0.000001000.00000 115 D38 0.02903 -0.05466 0.000001000.00000 116 D39 0.03245 -0.06694 0.000001000.00000 117 D40 -0.00185 -0.01878 0.000001000.00000 118 D41 -0.00993 0.00104 0.000001000.00000 119 D42 0.00911 -0.01075 0.000001000.00000 120 D43 0.00600 -0.00173 0.000001000.00000 121 D44 -0.00209 0.01809 0.000001000.00000 122 D45 0.01695 0.00630 0.000001000.00000 123 D46 -0.00888 0.00692 0.000001000.00000 124 D47 -0.01697 0.02675 0.000001000.00000 125 D48 0.00207 0.01496 0.000001000.00000 126 D49 0.01020 0.01229 0.000001000.00000 127 D50 -0.04787 0.01610 0.000001000.00000 128 D51 0.06361 0.01514 0.000001000.00000 129 D52 0.00554 0.01895 0.000001000.00000 130 D53 0.05746 -0.04023 0.000001000.00000 131 D54 0.04808 -0.02592 0.000001000.00000 132 D55 0.03706 -0.01476 0.000001000.00000 133 D56 0.01678 0.00888 0.000001000.00000 134 D57 0.01475 0.03294 0.000001000.00000 135 D58 0.00220 0.03894 0.000001000.00000 136 D59 0.03045 -0.01880 0.000001000.00000 137 D60 0.02842 0.00527 0.000001000.00000 138 D61 0.01587 0.01127 0.000001000.00000 139 D62 0.01753 -0.01064 0.000001000.00000 140 D63 0.01550 0.01342 0.000001000.00000 141 D64 0.00295 0.01942 0.000001000.00000 142 D65 0.06550 -0.03051 0.000001000.00000 143 D66 -0.05168 0.02979 0.000001000.00000 144 D67 -0.02613 -0.01348 0.000001000.00000 145 D68 -0.19383 0.08424 0.000001000.00000 146 D69 -0.04711 0.06484 0.000001000.00000 147 D70 -0.02157 0.02157 0.000001000.00000 148 D71 -0.18926 0.11929 0.000001000.00000 149 D72 0.03896 0.04448 0.000001000.00000 150 D73 0.03494 0.01332 0.000001000.00000 151 D74 0.00203 -0.00923 0.000001000.00000 152 D75 0.04959 -0.09167 0.000001000.00000 153 D76 -0.11865 0.04492 0.000001000.00000 154 D77 -0.04532 0.06350 0.000001000.00000 155 D78 0.00224 -0.01895 0.000001000.00000 156 D79 -0.16600 0.11764 0.000001000.00000 157 D80 0.11936 -0.03985 0.000001000.00000 158 D81 0.16692 -0.12229 0.000001000.00000 159 D82 -0.00132 0.01430 0.000001000.00000 160 D83 0.09910 -0.11686 0.000001000.00000 161 D84 -0.08701 -0.00323 0.000001000.00000 162 D85 0.05623 -0.00034 0.000001000.00000 163 D86 0.05259 -0.05156 0.000001000.00000 164 D87 0.02243 0.04562 0.000001000.00000 165 D88 0.01878 -0.00560 0.000001000.00000 166 D89 0.19587 -0.07589 0.000001000.00000 167 D90 0.19223 -0.12710 0.000001000.00000 168 D91 -0.03762 -0.05796 0.000001000.00000 169 D92 -0.03443 -0.01233 0.000001000.00000 RFO step: Lambda0=4.265462324D-10 Lambda=-3.72377192D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035413 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62920 0.00006 0.00000 0.00025 0.00025 2.62945 R2 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R3 2.86309 0.00002 0.00000 0.00008 0.00008 2.86317 R4 4.28246 0.00003 0.00000 -0.00106 -0.00106 4.28140 R5 2.62916 0.00001 0.00000 -0.00010 -0.00010 2.62906 R6 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R7 2.86299 -0.00001 0.00000 0.00003 0.00003 2.86302 R8 4.28673 0.00007 0.00000 0.00188 0.00188 4.28861 R9 2.65123 -0.00002 0.00000 -0.00003 -0.00003 2.65120 R10 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R11 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R12 2.06950 -0.00001 0.00000 -0.00003 -0.00003 2.06948 R13 2.07495 0.00000 0.00000 0.00002 0.00002 2.07497 R14 2.94469 -0.00001 0.00000 -0.00001 -0.00001 2.94467 R15 4.42800 0.00004 0.00000 0.00223 0.00223 4.43023 R16 2.07494 0.00000 0.00000 0.00000 0.00000 2.07493 R17 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 R18 2.79557 -0.00001 0.00000 -0.00020 -0.00020 2.79537 R19 2.64595 0.00001 0.00000 0.00010 0.00010 2.64605 R20 2.27091 0.00004 0.00000 0.00001 0.00001 2.27092 R21 2.63436 0.00003 0.00000 0.00007 0.00007 2.63443 R22 2.04391 0.00002 0.00000 0.00010 0.00010 2.04402 R23 2.79623 -0.00003 0.00000 -0.00005 -0.00005 2.79618 R24 2.04408 0.00000 0.00000 0.00002 0.00002 2.04411 R25 2.64539 0.00001 0.00000 0.00002 0.00002 2.64541 R26 2.27093 0.00002 0.00000 0.00001 0.00001 2.27094 A1 2.07615 0.00002 0.00000 0.00000 0.00000 2.07615 A2 2.08747 -0.00001 0.00000 0.00002 0.00002 2.08749 A3 1.72721 0.00004 0.00000 0.00031 0.00031 1.72752 A4 2.03558 -0.00002 0.00000 -0.00021 -0.00021 2.03537 A5 1.72130 0.00000 0.00000 -0.00003 -0.00003 1.72128 A6 1.64694 -0.00001 0.00000 0.00016 0.00016 1.64710 A7 2.07627 0.00000 0.00000 0.00008 0.00008 2.07635 A8 2.08744 0.00001 0.00000 0.00019 0.00019 2.08763 A9 1.72799 0.00003 0.00000 -0.00026 -0.00026 1.72773 A10 2.03587 -0.00001 0.00000 -0.00013 -0.00013 2.03574 A11 1.72146 0.00000 0.00000 -0.00003 -0.00003 1.72143 A12 1.64510 -0.00001 0.00000 -0.00005 -0.00005 1.64505 A13 2.06842 0.00000 0.00000 -0.00006 -0.00006 2.06836 A14 2.09603 0.00000 0.00000 0.00006 0.00006 2.09609 A15 2.09056 0.00000 0.00000 0.00002 0.00002 2.09058 A16 2.06827 -0.00002 0.00000 -0.00006 -0.00006 2.06822 A17 2.09600 0.00001 0.00000 0.00000 0.00000 2.09600 A18 2.09063 0.00001 0.00000 0.00005 0.00005 2.09068 A19 1.92914 -0.00001 0.00000 0.00009 0.00009 1.92924 A20 1.86770 0.00000 0.00000 -0.00011 -0.00011 1.86760 A21 1.96808 0.00000 0.00000 -0.00003 -0.00003 1.96805 A22 1.84477 0.00000 0.00000 -0.00010 -0.00010 1.84467 A23 1.94065 0.00001 0.00000 0.00012 0.00012 1.94077 A24 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A25 1.75944 0.00002 0.00000 -0.00024 -0.00024 1.75920 A26 1.96835 0.00000 0.00000 -0.00007 -0.00007 1.96828 A27 1.86743 0.00000 0.00000 -0.00001 -0.00001 1.86742 A28 1.92916 -0.00001 0.00000 -0.00001 -0.00001 1.92915 A29 1.90769 0.00000 0.00000 0.00004 0.00004 1.90773 A30 1.94081 0.00000 0.00000 0.00004 0.00004 1.94085 A31 1.84463 0.00000 0.00000 0.00001 0.00001 1.84464 A32 1.87496 -0.00001 0.00000 -0.00002 -0.00002 1.87494 A33 2.28266 0.00002 0.00000 0.00007 0.00007 2.28273 A34 2.12553 -0.00001 0.00000 -0.00005 -0.00005 2.12547 A35 1.70482 0.00007 0.00000 0.00026 0.00026 1.70508 A36 1.86975 -0.00001 0.00000 -0.00043 -0.00043 1.86932 A37 1.56599 0.00000 0.00000 -0.00001 -0.00001 1.56599 A38 1.87664 -0.00001 0.00000 0.00006 0.00006 1.87670 A39 2.09634 -0.00003 0.00000 -0.00011 -0.00011 2.09623 A40 2.21070 0.00001 0.00000 0.00014 0.00014 2.21084 A41 1.87041 -0.00001 0.00000 0.00029 0.00029 1.87071 A42 1.70968 0.00002 0.00000 0.00024 0.00024 1.70992 A43 1.56626 0.00000 0.00000 0.00028 0.00028 1.56654 A44 1.87572 0.00002 0.00000 0.00002 0.00002 1.87574 A45 2.21078 0.00000 0.00000 -0.00028 -0.00028 2.21050 A46 2.09457 -0.00002 0.00000 -0.00014 -0.00014 2.09443 A47 1.87532 -0.00002 0.00000 -0.00006 -0.00006 1.87525 A48 2.28219 0.00001 0.00000 0.00000 0.00000 2.28219 A49 2.12564 0.00001 0.00000 0.00007 0.00007 2.12571 A50 1.90750 0.00002 0.00000 0.00007 0.00007 1.90757 A51 1.80515 -0.00002 0.00000 -0.00008 -0.00008 1.80507 D1 -2.96654 -0.00002 0.00000 -0.00023 -0.00023 -2.96677 D2 -0.07866 -0.00002 0.00000 -0.00024 -0.00024 -0.07891 D3 0.61795 0.00002 0.00000 0.00032 0.00032 0.61827 D4 -2.77735 0.00001 0.00000 0.00030 0.00030 -2.77705 D5 -1.13197 0.00001 0.00000 -0.00007 -0.00007 -1.13204 D6 1.75591 0.00000 0.00000 -0.00008 -0.00008 1.75583 D7 -0.58417 -0.00002 0.00000 0.00002 0.00002 -0.58415 D8 1.51396 -0.00002 0.00000 0.00002 0.00002 1.51398 D9 -2.76891 -0.00002 0.00000 0.00003 0.00003 -2.76888 D10 2.99031 0.00001 0.00000 0.00050 0.00050 2.99081 D11 -1.19474 0.00001 0.00000 0.00050 0.00050 -1.19424 D12 0.80558 0.00001 0.00000 0.00051 0.00051 0.80608 D13 1.21155 0.00002 0.00000 0.00049 0.00049 1.21203 D14 -2.97351 0.00002 0.00000 0.00049 0.00049 -2.97302 D15 -0.97319 0.00002 0.00000 0.00049 0.00049 -0.97270 D16 0.98705 -0.00002 0.00000 -0.00005 -0.00005 0.98700 D17 -0.95250 -0.00004 0.00000 -0.00024 -0.00024 -0.95274 D18 -3.05196 -0.00002 0.00000 -0.00016 -0.00016 -3.05212 D19 3.10425 0.00001 0.00000 0.00003 0.00003 3.10428 D20 1.16470 -0.00002 0.00000 -0.00016 -0.00016 1.16454 D21 -0.93476 0.00001 0.00000 -0.00009 -0.00009 -0.93485 D22 -1.12310 -0.00001 0.00000 -0.00016 -0.00016 -1.12326 D23 -3.06265 -0.00004 0.00000 -0.00035 -0.00035 -3.06300 D24 1.12108 -0.00001 0.00000 -0.00028 -0.00028 1.12080 D25 2.96574 0.00001 0.00000 -0.00006 -0.00006 2.96568 D26 0.07741 0.00001 0.00000 -0.00012 -0.00012 0.07729 D27 -0.61774 -0.00002 0.00000 0.00027 0.00027 -0.61747 D28 2.77711 -0.00001 0.00000 0.00021 0.00021 2.77731 D29 1.13047 -0.00001 0.00000 0.00011 0.00011 1.13058 D30 -1.75787 0.00000 0.00000 0.00004 0.00004 -1.75782 D31 2.76984 0.00003 0.00000 0.00029 0.00029 2.77013 D32 -1.51272 0.00002 0.00000 0.00016 0.00016 -1.51256 D33 0.58553 0.00002 0.00000 0.00008 0.00008 0.58561 D34 -0.80369 0.00001 0.00000 0.00066 0.00066 -0.80303 D35 1.19693 0.00000 0.00000 0.00053 0.00053 1.19747 D36 -2.98800 0.00000 0.00000 0.00045 0.00045 -2.98756 D37 0.97433 0.00000 0.00000 0.00058 0.00058 0.97491 D38 2.97496 -0.00001 0.00000 0.00045 0.00045 2.97541 D39 -1.20998 -0.00001 0.00000 0.00037 0.00037 -1.20961 D40 0.95940 0.00000 0.00000 -0.00016 -0.00016 0.95924 D41 -0.97911 -0.00001 0.00000 -0.00021 -0.00021 -0.97931 D42 3.06025 -0.00002 0.00000 -0.00025 -0.00025 3.06000 D43 -1.15818 0.00000 0.00000 -0.00017 -0.00017 -1.15835 D44 -3.09669 -0.00001 0.00000 -0.00022 -0.00022 -3.09691 D45 0.94267 -0.00003 0.00000 -0.00026 -0.00026 0.94241 D46 3.06923 0.00001 0.00000 -0.00002 -0.00002 3.06921 D47 1.13073 0.00000 0.00000 -0.00007 -0.00007 1.13066 D48 -1.11310 -0.00001 0.00000 -0.00011 -0.00011 -1.11321 D49 -0.00055 -0.00001 0.00000 -0.00047 -0.00047 -0.00102 D50 -2.88923 0.00000 0.00000 -0.00045 -0.00045 -2.88968 D51 2.88860 -0.00001 0.00000 -0.00040 -0.00040 2.88820 D52 -0.00009 -0.00001 0.00000 -0.00038 -0.00038 -0.00046 D53 -0.62765 -0.00001 0.00000 -0.00065 -0.00065 -0.62830 D54 -2.64268 0.00000 0.00000 -0.00052 -0.00052 -2.64319 D55 1.57213 -0.00001 0.00000 -0.00053 -0.00053 1.57161 D56 -0.00099 0.00000 0.00000 -0.00014 -0.00014 -0.00113 D57 -2.07584 0.00000 0.00000 -0.00011 -0.00011 -2.07595 D58 2.17740 0.00000 0.00000 -0.00017 -0.00017 2.17723 D59 -2.17904 0.00001 0.00000 -0.00033 -0.00033 -2.17937 D60 2.02930 0.00000 0.00000 -0.00031 -0.00031 2.02899 D61 -0.00064 0.00000 0.00000 -0.00037 -0.00037 -0.00101 D62 2.07408 0.00000 0.00000 -0.00029 -0.00029 2.07380 D63 -0.00076 0.00000 0.00000 -0.00026 -0.00026 -0.00102 D64 -2.03071 0.00000 0.00000 -0.00032 -0.00032 -2.03103 D65 -0.31643 0.00000 0.00000 0.00045 0.00045 -0.31598 D66 -1.83755 0.00001 0.00000 -0.00015 -0.00015 -1.83770 D67 0.09532 0.00003 0.00000 -0.00049 -0.00049 0.09483 D68 2.80218 -0.00003 0.00000 -0.00028 -0.00028 2.80191 D69 1.29439 0.00003 0.00000 -0.00010 -0.00010 1.29429 D70 -3.05591 0.00005 0.00000 -0.00045 -0.00045 -3.05636 D71 -0.34905 0.00000 0.00000 -0.00023 -0.00023 -0.34929 D72 -0.15875 -0.00001 0.00000 0.00045 0.00045 -0.15830 D73 2.99143 -0.00003 0.00000 0.00041 0.00041 2.99184 D74 -0.00423 0.00001 0.00000 0.00008 0.00008 -0.00415 D75 1.81834 0.00004 0.00000 0.00048 0.00048 1.81882 D76 -1.80102 0.00002 0.00000 -0.00040 -0.00040 -1.80142 D77 -1.82145 -0.00006 0.00000 -0.00007 -0.00007 -1.82151 D78 0.00112 -0.00003 0.00000 0.00033 0.00033 0.00145 D79 2.66495 -0.00005 0.00000 -0.00055 -0.00055 2.66440 D80 1.79161 0.00001 0.00000 -0.00022 -0.00022 1.79139 D81 -2.66900 0.00004 0.00000 0.00018 0.00018 -2.66882 D82 -0.00518 0.00002 0.00000 -0.00070 -0.00070 -0.00588 D83 2.36377 0.00007 0.00000 -0.00005 -0.00005 2.36372 D84 -1.30221 0.00000 0.00000 0.00017 0.00017 -1.30204 D85 1.83801 0.00003 0.00000 0.00036 0.00036 1.83837 D86 -1.29431 -0.00001 0.00000 0.00027 0.00027 -1.29404 D87 -0.09722 0.00002 0.00000 -0.00006 -0.00006 -0.09728 D88 3.05364 -0.00001 0.00000 -0.00015 -0.00015 3.05349 D89 -2.79885 0.00003 0.00000 0.00080 0.00080 -2.79806 D90 0.35201 0.00000 0.00000 0.00071 0.00071 0.35272 D91 0.15947 -0.00001 0.00000 -0.00026 -0.00026 0.15921 D92 -2.99038 0.00002 0.00000 -0.00018 -0.00018 -2.99056 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001358 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-1.859788D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3913 1.3434 1.513 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0875 1.0879 1.0927 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5151 1.5121 1.5554 -DE/DX = 0.0 ! ! R4 R(1,17) 2.2662 5.2207 1.5595 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3913 1.3434 1.5129 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0875 1.0879 1.0927 -DE/DX = 0.0 ! ! R7 R(2,9) 1.515 1.5121 1.5554 -DE/DX = 0.0 ! ! R8 R(2,16) 2.2684 5.4021 1.5596 -DE/DX = 0.0001 ! ! R9 R(3,4) 1.403 1.4672 1.3393 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0867 1.0877 1.0862 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0867 1.0877 1.0862 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0951 1.0964 1.0967 -DE/DX = 0.0 ! ! R13 R(9,11) 1.098 1.1037 1.0942 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5583 1.5399 1.5568 -DE/DX = 0.0 ! ! R15 R(10,20) 2.3432 2.2927 2.4874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.098 1.0964 1.0942 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0951 1.1037 1.0968 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4794 1.4915 1.521 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4002 1.3939 1.3901 -DE/DX = 0.0 ! ! R20 R(15,22) 1.2017 1.1977 1.1976 -DE/DX = 0.0 ! ! R21 R(16,17) 1.394 1.3357 1.5393 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0816 1.0822 1.0959 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4797 1.4915 1.521 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0817 1.0822 1.0959 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3999 1.3939 1.3902 -DE/DX = 0.0 ! ! R26 R(18,23) 1.2017 1.1978 1.1976 -DE/DX = 0.0 ! ! A1 A(4,1,5) 118.9544 120.7962 112.6596 -DE/DX = 0.0 ! ! A2 A(4,1,12) 119.6033 120.411 108.1204 -DE/DX = 0.0 ! ! A3 A(4,1,17) 98.9619 149.3514 108.2583 -DE/DX = 0.0 ! ! A4 A(5,1,12) 116.6303 118.6703 111.5058 -DE/DX = 0.0 ! ! A5 A(5,1,17) 98.6234 89.3597 109.6763 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.3627 30.7696 106.3736 -DE/DX = 0.0 ! ! A7 A(3,2,6) 118.9614 120.7962 112.6555 -DE/DX = 0.0 ! ! A8 A(3,2,9) 119.6013 120.411 108.1101 -DE/DX = 0.0 ! ! A9 A(3,2,16) 99.0064 131.4418 108.2654 -DE/DX = 0.0 ! ! A10 A(6,2,9) 116.6469 118.6703 111.5063 -DE/DX = 0.0 ! ! A11 A(6,2,16) 98.6323 107.1677 109.6792 -DE/DX = 0.0 ! ! A12 A(9,2,16) 94.2571 15.8565 106.3781 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.5115 120.7208 114.5056 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.0939 120.7196 121.4057 -DE/DX = 0.0 ! ! A15 A(4,3,7) 119.7805 118.5486 124.0886 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5034 120.7208 114.5069 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.0921 120.7196 121.4061 -DE/DX = 0.0 ! ! A18 A(3,4,8) 119.7843 118.5486 124.0869 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.5318 110.8744 109.5092 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.0115 108.429 109.0204 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.7629 111.9238 109.4832 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6976 105.9477 106.9609 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.1909 109.9409 110.9628 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3067 109.5299 110.8512 -DE/DX = 0.0 ! ! A25 A(9,10,20) 100.8083 122.1292 90.6442 -DE/DX = 0.0 ! ! A26 A(1,12,9) 112.778 111.9238 109.4849 -DE/DX = 0.0 ! ! A27 A(1,12,13) 106.9957 110.8744 109.0243 -DE/DX = 0.0 ! ! A28 A(1,12,14) 110.5329 108.429 109.5031 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.3025 109.9409 110.8516 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.2 109.5299 110.9624 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6896 105.9477 106.9615 -DE/DX = 0.0 ! ! A32 A(16,15,19) 107.4273 107.5402 109.8317 -DE/DX = 0.0 ! ! A33 A(16,15,22) 130.7868 129.7575 128.6322 -DE/DX = 0.0 ! ! A34 A(19,15,22) 121.7836 122.7022 121.5357 -DE/DX = 0.0 ! ! A35 A(2,16,15) 97.6788 142.2719 112.4384 -DE/DX = 0.0001 ! ! A36 A(2,16,17) 107.1289 109.5529 109.7735 -DE/DX = 0.0 ! ! A37 A(2,16,20) 89.7247 20.3176 109.266 -DE/DX = 0.0 ! ! A38 A(15,16,17) 107.5236 108.1405 104.4357 -DE/DX = 0.0 ! ! A39 A(15,16,20) 120.1116 122.0388 107.939 -DE/DX = 0.0 ! ! A40 A(17,16,20) 126.6638 129.8208 112.9593 -DE/DX = 0.0 ! ! A41 A(1,17,16) 107.1667 86.7117 109.7702 -DE/DX = 0.0 ! ! A42 A(1,17,18) 97.9573 164.693 112.4369 -DE/DX = 0.0 ! ! A43 A(1,17,21) 89.7402 43.2488 109.2772 -DE/DX = 0.0 ! ! A44 A(16,17,18) 107.4706 108.1402 104.4308 -DE/DX = 0.0 ! ! A45 A(16,17,21) 126.6682 129.8208 112.9577 -DE/DX = 0.0 ! ! A46 A(18,17,21) 120.0098 122.039 107.9383 -DE/DX = 0.0 ! ! A47 A(17,18,19) 107.4477 107.5405 109.8322 -DE/DX = 0.0 ! ! A48 A(17,18,23) 130.7597 129.7561 128.6298 -DE/DX = 0.0 ! ! A49 A(19,18,23) 121.7905 122.7034 121.5375 -DE/DX = 0.0 ! ! A50 A(15,19,18) 109.2919 108.6386 111.452 -DE/DX = 0.0 ! ! A51 A(10,20,16) 103.4275 162.4539 89.6804 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.9703 -177.8472 -178.6545 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -4.507 0.9276 1.4817 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 35.4062 -1.9253 57.6617 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -159.1304 176.8495 -122.2022 -DE/DX = 0.0 ! ! D5 D(17,1,4,3) -64.857 13.5271 -57.1916 -DE/DX = 0.0 ! ! D6 D(17,1,4,8) 100.6063 -167.6981 122.9445 -DE/DX = 0.0 ! ! D7 D(4,1,12,9) -33.4706 30.0189 -54.6195 -DE/DX = 0.0 ! ! D8 D(4,1,12,13) 86.7434 153.1769 66.8057 -DE/DX = 0.0 ! ! D9 D(4,1,12,14) -158.6468 -90.9086 -176.4835 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) 171.3322 -153.9735 -178.9964 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -68.4537 -30.8155 -57.5713 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 46.1561 85.099 59.1395 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 69.4164 -134.5849 61.4675 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -170.3696 -11.4269 -177.1073 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -55.7597 104.4876 -60.3965 -DE/DX = 0.0 ! ! D16 D(4,1,17,16) 56.5539 -9.8272 54.3669 -DE/DX = 0.0 ! ! D17 D(4,1,17,18) -54.574 -176.0903 -61.4138 -DE/DX = 0.0 ! ! D18 D(4,1,17,21) -174.8643 165.9337 178.7562 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 177.8604 179.9268 177.6522 -DE/DX = 0.0 ! ! D20 D(5,1,17,18) 66.7325 13.6637 61.8715 -DE/DX = 0.0 ! ! D21 D(5,1,17,21) -53.5578 -4.3122 -57.9585 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -64.3489 16.862 -61.6274 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) -175.4767 -149.401 -177.408 -DE/DX = 0.0 ! ! D24 D(12,1,17,21) 64.2329 -167.377 62.762 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 169.9243 -177.8472 178.6501 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) 4.4351 0.9276 -1.4812 -DE/DX = 0.0 ! ! D27 D(9,2,3,4) -35.3942 -1.9253 -57.6757 -DE/DX = 0.0 ! ! D28 D(9,2,3,7) 159.1166 176.8495 122.193 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 64.7709 12.2103 57.1813 -DE/DX = 0.0 ! ! D30 D(16,2,3,7) -100.7184 -169.0149 -122.95 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) 158.7003 153.1769 176.5323 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) -86.6723 -90.9086 -66.7563 -DE/DX = 0.0 ! ! D33 D(3,2,9,12) 33.5484 30.0189 54.665 -DE/DX = 0.0 ! ! D34 D(6,2,9,10) -46.0481 -30.8155 -59.1028 -DE/DX = 0.0 ! ! D35 D(6,2,9,11) 68.5792 85.099 57.6086 -DE/DX = 0.0 ! ! D36 D(6,2,9,12) -171.2 -153.9735 179.0299 -DE/DX = 0.0 ! ! D37 D(16,2,9,10) 55.825 15.2464 60.4398 -DE/DX = 0.0 ! ! D38 D(16,2,9,11) 170.4524 131.1609 177.1513 -DE/DX = 0.0 ! ! D39 D(16,2,9,12) -69.3269 -107.9116 -61.4275 -DE/DX = 0.0 ! ! D40 D(3,2,16,15) 54.9695 168.2331 61.4481 -DE/DX = 0.0 ! ! D41 D(3,2,16,17) -56.0986 -9.2025 -54.3416 -DE/DX = 0.0 ! ! D42 D(3,2,16,20) 175.3396 174.4543 -178.7276 -DE/DX = 0.0 ! ! D43 D(6,2,16,15) -66.3591 -2.7337 -61.8386 -DE/DX = 0.0 ! ! D44 D(6,2,16,17) -177.4271 179.8307 -177.6283 -DE/DX = 0.0 ! ! D45 D(6,2,16,20) 54.011 3.4875 57.9857 -DE/DX = 0.0 ! ! D46 D(9,2,16,15) 175.854 -141.3372 177.4361 -DE/DX = 0.0 ! ! D47 D(9,2,16,17) 64.7859 41.2272 61.6464 -DE/DX = 0.0 ! ! D48 D(9,2,16,20) -63.7759 -135.116 -62.7396 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) -0.0315 -13.7754 0.0009 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -165.5408 167.4236 179.8606 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 165.5044 167.4236 -179.8638 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) -0.0049 -11.3774 -0.0041 -DE/DX = 0.0 ! ! D53 D(2,9,10,20) -35.9615 -176.2573 -30.5931 -DE/DX = 0.0 ! ! D54 D(11,9,10,20) -151.4143 66.3006 -148.5972 -DE/DX = 0.0 ! ! D55 D(12,9,10,20) 90.0767 -51.9631 90.3819 -DE/DX = 0.0 ! ! D56 D(2,9,12,1) -0.0569 -42.129 -0.028 -DE/DX = 0.0 ! ! D57 D(2,9,12,13) -118.9369 -165.8133 -120.3443 -DE/DX = 0.0 ! ! D58 D(2,9,12,14) 124.756 78.1585 120.9556 -DE/DX = 0.0 ! ! D59 D(10,9,12,1) -124.8498 -165.8133 -121.0184 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.2703 70.5025 118.6653 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0368 -45.5258 -0.0347 -DE/DX = 0.0 ! ! D62 D(11,9,12,1) 118.8362 78.1585 120.2821 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0438 -45.5258 -0.0341 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.3509 -161.5541 -118.7342 -DE/DX = 0.0 ! ! D65 D(9,10,20,16) -18.1303 36.8626 -1.9768 -DE/DX = 0.0 ! ! D66 D(19,15,16,2) -105.2841 -177.4546 -119.7338 -DE/DX = 0.0 ! ! D67 D(19,15,16,17) 5.4617 0.0025 -0.7706 -DE/DX = 0.0 ! ! D68 D(19,15,16,20) 160.5532 -179.9987 119.6747 -DE/DX = 0.0 ! ! D69 D(22,15,16,2) 74.1633 2.543 60.0314 -DE/DX = 0.0 ! ! D70 D(22,15,16,17) -175.0909 -179.9999 178.9947 -DE/DX = 0.0 ! ! D71 D(22,15,16,20) -19.9994 -0.0011 -60.5601 -DE/DX = 0.0 ! ! D72 D(16,15,19,18) -9.0959 0.0005 1.352 -DE/DX = 0.0 ! ! D73 D(22,15,19,18) 171.3964 -179.9973 -178.4328 -DE/DX = 0.0 ! ! D74 D(2,16,17,1) -0.2422 2.1272 -0.0174 -DE/DX = 0.0 ! ! D75 D(2,16,17,18) 104.1834 178.3448 120.7316 -DE/DX = 0.0 ! ! D76 D(2,16,17,21) -103.1908 -1.6537 -122.2428 -DE/DX = 0.0 ! ! D77 D(15,16,17,1) -104.3613 -176.2218 -120.7726 -DE/DX = -0.0001 ! ! D78 D(15,16,17,18) 0.0644 -0.0042 -0.0236 -DE/DX = 0.0 ! ! D79 D(15,16,17,21) 152.6902 179.9973 117.002 -DE/DX = 0.0 ! ! D80 D(20,16,17,1) 102.6518 3.7795 122.1972 -DE/DX = 0.0 ! ! D81 D(20,16,17,18) -152.9226 179.9971 -117.0538 -DE/DX = 0.0 ! ! D82 D(20,16,17,21) -0.2968 -0.0014 -0.0282 -DE/DX = 0.0 ! ! D83 D(15,16,20,10) 135.434 166.09 155.5621 -DE/DX = 0.0001 ! ! D84 D(17,16,20,10) -74.6112 -13.9114 -89.4944 -DE/DX = 0.0 ! ! D85 D(1,17,18,19) 105.3105 165.5583 119.7667 -DE/DX = 0.0 ! ! D86 D(1,17,18,23) -74.1584 -14.4493 -59.9741 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) -5.5705 0.0046 0.8112 -DE/DX = 0.0 ! ! D88 D(16,17,18,23) 174.9606 179.997 -178.9296 -DE/DX = 0.0 ! ! D89 D(21,17,18,19) -160.3625 -179.9967 -119.6292 -DE/DX = 0.0 ! ! D90 D(21,17,18,23) 20.1686 -0.0044 60.6299 -DE/DX = 0.0 ! ! D91 D(17,18,19,15) 9.137 -0.003 -1.3683 -DE/DX = 0.0 ! ! D92 D(23,18,19,15) -171.3364 -179.996 178.3941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390911 1.375287 0.119244 2 6 0 -1.349949 -1.345773 0.348811 3 6 0 -1.118179 -0.579774 1.486887 4 6 0 -1.139549 0.818079 1.369082 5 1 0 -1.247893 2.444447 -0.018928 6 1 0 -1.173505 -2.418028 0.390830 7 1 0 -0.698376 -1.040018 2.377273 8 1 0 -0.736278 1.433405 2.168824 9 6 0 -2.338207 -0.860041 -0.691731 10 1 0 -2.143348 -1.336383 -1.658399 11 1 0 -3.330688 -1.212686 -0.381461 12 6 0 -2.360971 0.692494 -0.823227 13 1 0 -3.364290 1.063100 -0.574975 14 1 0 -2.177049 1.005159 -1.856531 15 6 0 1.501177 -1.098654 0.146007 16 6 0 0.474374 -0.747607 -0.859441 17 6 0 0.454824 0.641749 -0.971973 18 6 0 1.470782 1.177344 -0.038977 19 8 0 1.976366 0.098263 0.695624 20 1 0 0.196246 -1.461382 -1.622993 21 1 0 0.162817 1.215368 -1.841301 22 8 0 1.914447 -2.168263 0.505531 23 8 0 1.855333 2.301521 0.141271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731034 0.000000 3 C 2.401478 1.391290 0.000000 4 C 1.391315 2.401558 1.402972 0.000000 5 H 1.087496 3.809385 3.380861 2.140883 0.000000 6 H 3.809234 1.087487 2.140929 3.380905 4.880276 7 H 3.378165 2.152369 1.086667 2.159539 4.264416 8 H 2.152370 3.378294 2.159578 1.086665 2.463780 9 C 2.559637 1.515030 2.512647 2.915445 3.544163 10 H 3.328563 2.158347 3.393560 3.849021 4.217153 11 H 3.272773 2.115263 2.964203 3.462585 4.224226 12 C 1.515082 2.559370 2.915447 2.512740 2.226023 13 H 2.115094 3.273166 3.463427 2.964602 2.587748 14 H 2.158401 3.327839 3.848593 3.393521 2.512304 15 C 3.805953 2.868992 2.988013 3.484712 4.487556 16 C 2.990617 2.268442 2.840712 3.165823 3.723154 17 C 2.266180 2.991976 3.164246 2.837896 2.656550 18 C 2.872891 3.804343 3.481156 2.987562 2.999525 19 O 3.647130 3.642786 3.265278 3.268119 4.051050 20 H 3.687974 2.508405 3.489456 3.991592 4.462518 21 H 2.506668 3.693846 3.992534 3.487199 2.611855 22 O 4.861210 3.370065 3.561345 4.357850 5.617166 23 O 3.375869 4.860006 4.353656 3.560539 3.110644 6 7 8 9 10 6 H 0.000000 7 H 2.463862 0.000000 8 H 4.264500 2.482480 0.000000 9 C 2.226160 3.484282 4.001105 0.000000 10 H 2.511949 4.296792 4.929422 1.095134 0.000000 11 H 2.588962 3.817001 4.498523 1.098019 1.748040 12 C 3.543919 4.001128 3.484386 1.558261 2.204817 13 H 4.224993 4.499552 3.817329 2.182877 2.902072 14 H 4.216152 4.928927 4.296824 2.204927 2.350151 15 C 2.992425 3.133691 3.938187 3.936954 4.073692 16 C 2.658757 3.455020 3.923375 2.819819 2.799547 17 C 3.724369 3.921181 3.451093 3.183541 3.336868 18 C 4.483713 3.931947 3.132262 4.368687 4.690767 19 O 4.043056 3.358254 3.363236 4.632347 4.956983 20 H 2.616653 4.120683 4.860789 2.766281 2.343198 21 H 4.468750 4.860534 4.115460 3.447311 3.444312 22 O 3.100159 3.406348 4.771258 4.607597 4.673363 23 O 5.613402 4.763089 3.403093 5.317437 5.697597 11 12 13 14 15 11 H 0.000000 12 C 2.182938 0.000000 13 H 2.284245 1.098009 0.000000 14 H 2.902679 1.095127 1.747936 0.000000 15 C 4.861908 4.366214 5.372687 4.686741 0.000000 16 C 3.863064 3.180312 4.253812 3.331129 1.479353 17 C 4.256493 2.820178 3.862742 2.800227 2.318133 18 C 5.374352 3.941125 4.866032 4.079195 2.283706 19 O 5.571671 4.633844 5.573861 4.958509 1.400177 20 H 3.747334 3.437756 4.488737 3.430873 2.227954 21 H 4.497906 2.771169 3.750633 2.349339 3.330961 22 O 5.404751 5.313072 6.282855 5.691247 1.201712 23 O 6.286311 4.614807 5.412130 4.683148 3.418573 16 17 18 19 20 16 C 0.000000 17 C 1.394043 0.000000 18 C 2.317634 1.479701 0.000000 19 O 2.321573 2.321927 1.399881 0.000000 20 H 1.081593 2.216721 3.331130 3.313202 0.000000 21 H 2.216842 1.081683 2.227239 3.312533 2.685845 22 O 2.440333 3.494236 3.418540 2.275327 2.825334 23 O 3.493659 2.440405 1.201725 2.275148 4.474889 21 22 23 21 H 0.000000 22 O 4.474907 0.000000 23 O 2.823992 4.484992 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 -1.310498 -1.366786 -0.294714 2 6 0 -1.308700 1.364240 -0.301556 3 6 0 -0.931048 0.697020 -1.462541 4 6 0 -0.932283 -0.705947 -1.459189 5 1 0 -1.158610 -2.441442 -0.226220 6 1 0 -1.154268 2.438818 -0.237842 7 1 0 -0.424010 1.234395 -2.259401 8 1 0 -0.426282 -1.248077 -2.253481 9 6 0 -2.396791 0.780907 0.576565 10 1 0 -2.324326 1.179678 1.593939 11 1 0 -3.355778 1.143105 0.183118 12 6 0 -2.397272 -0.777347 0.581048 13 1 0 -3.356800 -1.141128 0.190415 14 1 0 -2.324402 -1.170464 1.600584 15 6 0 1.506068 1.143161 0.207681 16 6 0 0.380460 0.696347 1.057298 17 6 0 0.381430 -0.697696 1.056312 18 6 0 1.509204 -1.140542 0.206884 19 8 0 2.068994 0.002103 -0.376781 20 1 0 0.000516 1.341369 1.837959 21 1 0 0.006420 -1.344470 1.838034 22 8 0 1.931825 2.244447 -0.015957 23 8 0 1.938446 -2.240540 -0.016492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240626 0.8485810 0.6471736 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20131 -19.14545 -19.14539 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23155 -10.23145 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21691 -10.20978 -10.20926 -1.12096 -1.05653 Alpha occ. eigenvalues -- -1.01836 -0.87279 -0.81554 -0.77180 -0.77022 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62295 -0.61482 -0.57394 Alpha occ. eigenvalues -- -0.53481 -0.50384 -0.49402 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46074 -0.44483 -0.43820 -0.43492 -0.42619 Alpha occ. eigenvalues -- -0.42026 -0.39958 -0.38857 -0.38175 -0.36457 Alpha occ. eigenvalues -- -0.35777 -0.34490 -0.31580 -0.29679 -0.27217 Alpha occ. eigenvalues -- -0.26653 -0.24230 Alpha virt. eigenvalues -- -0.06765 -0.05256 0.01823 0.05339 0.05757 Alpha virt. eigenvalues -- 0.09717 0.10263 0.10580 0.12027 0.13758 Alpha virt. eigenvalues -- 0.14172 0.15270 0.16668 0.17509 0.17708 Alpha virt. eigenvalues -- 0.19834 0.21245 0.22068 0.22442 0.25426 Alpha virt. eigenvalues -- 0.27496 0.27657 0.30577 0.32451 0.38988 Alpha virt. eigenvalues -- 0.39926 0.42228 0.44297 0.45585 0.46119 Alpha virt. eigenvalues -- 0.48475 0.49908 0.52377 0.54085 0.54209 Alpha virt. eigenvalues -- 0.55879 0.56266 0.57123 0.59322 0.61804 Alpha virt. eigenvalues -- 0.62021 0.63280 0.64383 0.65600 0.67831 Alpha virt. eigenvalues -- 0.70059 0.71698 0.72997 0.75264 0.77409 Alpha virt. eigenvalues -- 0.77526 0.78677 0.81832 0.82098 0.82300 Alpha virt. eigenvalues -- 0.82956 0.83573 0.84460 0.85553 0.86014 Alpha virt. eigenvalues -- 0.86573 0.87609 0.89308 0.90769 0.92066 Alpha virt. eigenvalues -- 0.94363 0.94396 0.97277 0.99796 1.03101 Alpha virt. eigenvalues -- 1.04350 1.04443 1.07576 1.07809 1.08166 Alpha virt. eigenvalues -- 1.15003 1.15966 1.18259 1.19694 1.23804 Alpha virt. eigenvalues -- 1.24323 1.31776 1.35160 1.35616 1.37413 Alpha virt. eigenvalues -- 1.38525 1.40399 1.43682 1.45289 1.48626 Alpha virt. eigenvalues -- 1.50175 1.51693 1.52413 1.61596 1.63386 Alpha virt. eigenvalues -- 1.69155 1.71456 1.72031 1.72998 1.76313 Alpha virt. eigenvalues -- 1.77758 1.77917 1.79660 1.80457 1.82055 Alpha virt. eigenvalues -- 1.82446 1.84902 1.86010 1.86541 1.89857 Alpha virt. eigenvalues -- 1.92892 1.95333 1.96036 1.98641 2.01103 Alpha virt. eigenvalues -- 2.04057 2.05347 2.07183 2.08721 2.08821 Alpha virt. eigenvalues -- 2.13571 2.14453 2.22491 2.22572 2.25990 Alpha virt. eigenvalues -- 2.26732 2.29460 2.29540 2.31476 2.37114 Alpha virt. eigenvalues -- 2.37563 2.38778 2.41458 2.42277 2.46739 Alpha virt. eigenvalues -- 2.52154 2.57976 2.58156 2.62366 2.64349 Alpha virt. eigenvalues -- 2.65790 2.67081 2.67382 2.69232 2.69764 Alpha virt. eigenvalues -- 2.72649 2.81364 2.83425 2.89750 2.92093 Alpha virt. eigenvalues -- 2.99350 3.03271 3.08489 3.14590 3.23707 Alpha virt. eigenvalues -- 4.03945 4.09617 4.10962 4.17777 4.30248 Alpha virt. eigenvalues -- 4.34235 4.40797 4.41753 4.51005 4.54882 Alpha virt. eigenvalues -- 4.55453 4.74130 4.93957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989341 -0.021671 -0.042835 0.546207 0.364729 0.000227 2 C -0.021671 4.989567 0.546346 -0.042791 0.000228 0.364688 3 C -0.042835 0.546346 4.896015 0.512499 0.006674 -0.038203 4 C 0.546207 -0.042791 0.512499 4.896131 -0.038233 0.006672 5 H 0.364729 0.000228 0.006674 -0.038233 0.559550 -0.000004 6 H 0.000227 0.364688 -0.038203 0.006672 -0.000004 0.559249 7 H 0.005502 -0.047009 0.372211 -0.045390 -0.000121 -0.006575 8 H -0.047032 0.005502 -0.045377 0.372211 -0.006573 -0.000121 9 C -0.031932 0.372798 -0.031236 -0.028351 0.004708 -0.045597 10 H 0.001404 -0.033865 0.003596 0.000742 -0.000142 -0.001302 11 H 0.001677 -0.035580 -0.005809 0.001671 -0.000094 -0.000720 12 C 0.372796 -0.031969 -0.028370 -0.031209 -0.045625 0.004710 13 H -0.035577 0.001679 0.001666 -0.005794 -0.000722 -0.000094 14 H -0.033846 0.001399 0.000743 0.003595 -0.001296 -0.000143 15 C 0.000245 -0.005476 -0.002598 -0.000892 -0.000022 -0.000203 16 C -0.018801 0.100768 -0.003786 -0.030137 0.001429 -0.013709 17 C 0.101066 -0.018706 -0.030047 -0.003772 -0.013683 0.001414 18 C -0.005625 0.000234 -0.000939 -0.002572 -0.000215 -0.000020 19 O -0.002014 -0.002071 0.003651 0.003563 0.000070 0.000073 20 H 0.000943 -0.009893 0.000298 0.000618 -0.000042 -0.000233 21 H -0.009943 0.000948 0.000621 0.000292 -0.000255 -0.000042 22 O 0.000023 -0.002662 -0.002302 0.000147 0.000000 0.002847 23 O -0.002579 0.000023 0.000144 -0.002291 0.002763 0.000000 7 8 9 10 11 12 1 C 0.005502 -0.047032 -0.031932 0.001404 0.001677 0.372796 2 C -0.047009 0.005502 0.372798 -0.033865 -0.035580 -0.031969 3 C 0.372211 -0.045377 -0.031236 0.003596 -0.005809 -0.028370 4 C -0.045390 0.372211 -0.028351 0.000742 0.001671 -0.031209 5 H -0.000121 -0.006573 0.004708 -0.000142 -0.000094 -0.045625 6 H -0.006575 -0.000121 -0.045597 -0.001302 -0.000720 0.004710 7 H 0.557591 -0.006169 0.005056 -0.000151 -0.000088 -0.000087 8 H -0.006169 0.557563 -0.000086 0.000012 -0.000002 0.005054 9 C 0.005056 -0.000086 5.061543 0.364496 0.375095 0.327569 10 H -0.000151 0.000012 0.364496 0.587061 -0.037920 -0.029487 11 H -0.000088 -0.000002 0.375095 -0.037920 0.570744 -0.032131 12 C -0.000087 0.005054 0.327569 -0.029487 -0.032131 5.061575 13 H -0.000002 -0.000088 -0.032108 0.004229 -0.011437 0.375136 14 H 0.000013 -0.000151 -0.029468 -0.009553 0.004237 0.364419 15 C 0.001547 -0.000064 0.000733 0.000258 -0.000028 0.000133 16 C 0.000673 -0.000077 -0.012762 -0.005253 0.002109 -0.010412 17 C -0.000077 0.000661 -0.010368 0.001196 0.000187 -0.012842 18 C -0.000067 0.001566 0.000135 -0.000020 0.000002 0.000755 19 O -0.000308 -0.000311 -0.000007 0.000000 0.000000 -0.000007 20 H -0.000073 0.000007 -0.003131 0.004584 0.000062 -0.000396 21 H 0.000007 -0.000073 -0.000386 -0.000241 0.000014 -0.003163 22 O 0.000301 0.000002 0.000091 0.000004 -0.000001 0.000000 23 O 0.000002 0.000308 0.000000 0.000000 0.000000 0.000089 13 14 15 16 17 18 1 C -0.035577 -0.033846 0.000245 -0.018801 0.101066 -0.005625 2 C 0.001679 0.001399 -0.005476 0.100768 -0.018706 0.000234 3 C 0.001666 0.000743 -0.002598 -0.003786 -0.030047 -0.000939 4 C -0.005794 0.003595 -0.000892 -0.030137 -0.003772 -0.002572 5 H -0.000722 -0.001296 -0.000022 0.001429 -0.013683 -0.000215 6 H -0.000094 -0.000143 -0.000203 -0.013709 0.001414 -0.000020 7 H -0.000002 0.000013 0.001547 0.000673 -0.000077 -0.000067 8 H -0.000088 -0.000151 -0.000064 -0.000077 0.000661 0.001566 9 C -0.032108 -0.029468 0.000733 -0.012762 -0.010368 0.000135 10 H 0.004229 -0.009553 0.000258 -0.005253 0.001196 -0.000020 11 H -0.011437 0.004237 -0.000028 0.002109 0.000187 0.000002 12 C 0.375136 0.364419 0.000133 -0.010412 -0.012842 0.000755 13 H 0.570636 -0.037919 0.000002 0.000188 0.002106 -0.000028 14 H -0.037919 0.587073 -0.000019 0.001208 -0.005201 0.000256 15 C 0.000002 -0.000019 4.305630 0.325441 -0.030337 -0.025529 16 C 0.000188 0.001208 0.325441 5.397367 0.368224 -0.030408 17 C 0.002106 -0.005201 -0.030337 0.368224 5.397641 0.325121 18 C -0.000028 0.000256 -0.025529 -0.030408 0.325121 4.306001 19 O 0.000000 0.000000 0.215314 -0.099339 -0.099446 0.215635 20 H 0.000014 -0.000244 -0.026589 0.356190 -0.030431 0.003719 21 H 0.000060 0.004555 0.003700 -0.030349 0.356119 -0.026589 22 O 0.000000 0.000000 0.610095 -0.074225 0.003670 0.000057 23 O -0.000001 0.000004 0.000063 0.003663 -0.074189 0.610103 19 20 21 22 23 1 C -0.002014 0.000943 -0.009943 0.000023 -0.002579 2 C -0.002071 -0.009893 0.000948 -0.002662 0.000023 3 C 0.003651 0.000298 0.000621 -0.002302 0.000144 4 C 0.003563 0.000618 0.000292 0.000147 -0.002291 5 H 0.000070 -0.000042 -0.000255 0.000000 0.002763 6 H 0.000073 -0.000233 -0.000042 0.002847 0.000000 7 H -0.000308 -0.000073 0.000007 0.000301 0.000002 8 H -0.000311 0.000007 -0.000073 0.000002 0.000308 9 C -0.000007 -0.003131 -0.000386 0.000091 0.000000 10 H 0.000000 0.004584 -0.000241 0.000004 0.000000 11 H 0.000000 0.000062 0.000014 -0.000001 0.000000 12 C -0.000007 -0.000396 -0.003163 0.000000 0.000089 13 H 0.000000 0.000014 0.000060 0.000000 -0.000001 14 H 0.000000 -0.000244 0.004555 0.000000 0.000004 15 C 0.215314 -0.026589 0.003700 0.610095 0.000063 16 C -0.099339 0.356190 -0.030349 -0.074225 0.003663 17 C -0.099446 -0.030431 0.356119 0.003670 -0.074189 18 C 0.215635 0.003719 -0.026589 0.000057 0.610103 19 O 8.360788 0.002653 0.002651 -0.065052 -0.065075 20 H 0.002653 0.527714 -0.002601 0.000403 -0.000035 21 H 0.002651 -0.002601 0.527591 -0.000034 0.000420 22 O -0.065052 0.000403 -0.000034 7.984918 -0.000027 23 O -0.065075 -0.000035 0.000420 -0.000027 7.984632 Mulliken charges: 1 1 C -0.132308 2 C -0.132486 3 C -0.112963 4 C -0.112915 5 H 0.166876 6 H 0.167086 7 H 0.163214 8 H 0.163238 9 C -0.286791 10 H 0.150351 11 H 0.168013 12 C -0.286539 13 H 0.168054 14 H 0.150338 15 C 0.628595 16 C -0.228003 17 C -0.228307 18 C 0.628428 19 O -0.470769 20 H 0.176461 21 H 0.176697 22 O -0.458254 23 O -0.458017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034568 2 C 0.034600 3 C 0.050251 4 C 0.050323 9 C 0.031573 12 C 0.031854 15 C 0.628595 16 C -0.051543 17 C -0.051610 18 C 0.628428 19 O -0.470769 22 O -0.458254 23 O -0.458017 Electronic spatial extent (au): = 1918.8254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9114 Y= -0.0101 Z= 1.5523 Tot= 6.1118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1606 YY= -82.0880 ZZ= -69.1656 XY= 0.0043 XZ= 0.6937 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6892 YY= -4.6166 ZZ= 8.3058 XY= 0.0043 XZ= 0.6937 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7480 YYY= -0.1090 ZZZ= -1.7485 XYY= -27.6023 XXY= 0.0655 XXZ= 9.5644 XZZ= 7.9228 YZZ= -0.0099 YYZ= 1.0108 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1270.2555 YYYY= -847.0112 ZZZZ= -371.7327 XXXY= 0.1903 XXXZ= 3.6075 YYYX= -0.0555 YYYZ= -0.0406 ZZZX= -14.4157 ZZZY= 0.0027 XXYY= -393.1745 XXZZ= -282.5416 YYZZ= -183.2100 XXYZ= -0.0295 YYXZ= -1.2168 ZZXY= -0.0321 N-N= 8.135193204793D+02 E-N=-3.054410177636D+03 KE= 6.071014554588D+02 1\1\GINC-CX1-15-35-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\25-Oct-2 013\0\\# opt=(calcfc,qst3) freq b3lyp/6-31g(d) geom=connectivity\\Titl e Card Required\\0,1\C,-1.3909113075,1.3752872525,0.1192440965\C,-1.34 9948891,-1.3457731599,0.3488108436\C,-1.1181790643,-0.5797744435,1.486 8872512\C,-1.1395491442,0.8180793991,1.3690816918\H,-1.247893416,2.444 4469911,-0.0189278039\H,-1.1735046955,-2.418027889,0.3908297644\H,-0.6 983762601,-1.0400182081,2.3772730464\H,-0.7362783767,1.433404764,2.168 8236337\C,-2.3382066166,-0.8600413808,-0.6917309816\H,-2.1433482242,-1 .3363834994,-1.6583985976\H,-3.330688036,-1.2126858315,-0.3814614466\C ,-2.360971433,0.6924944152,-0.823227119\H,-3.3642895271,1.063099815,-0 .5749753965\H,-2.1770494819,1.0051585656,-1.8565313312\C,1.5011773332, -1.0986543069,0.146007333\C,0.4743740492,-0.7476066575,-0.8594405961\C ,0.454824142,0.6417493931,-0.9719725778\C,1.4707822488,1.1773439374,-0 .0389767328\O,1.9763655033,0.0982633222,0.6956243706\H,0.1962459361,-1 .4613818163,-1.622993098\H,0.1628169975,1.2153678675,-1.8413011708\O,1 .9144474672,-2.168263392,0.5055306786\O,1.8553328068,2.301520862,0.141 2711521\\Version=ES64L-G09RevD.01\State=1-A\HF=-612.683395\RMSD=4.966e -09\RMSF=4.230e-05\Dipole=-2.239813,-0.0999573,-0.8690226\Quadrupole=- 2.5069834,-3.3741532,5.8811366,-0.1132767,-1.5170121,0.7357029\PG=C01 [X(C10H10O3)]\\@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 3 hours 27 minutes 24.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 12:55:39 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3909113075,1.3752872525,0.1192440965 C,0,-1.349948891,-1.3457731599,0.3488108436 C,0,-1.1181790643,-0.5797744435,1.4868872512 C,0,-1.1395491442,0.8180793991,1.3690816918 H,0,-1.247893416,2.4444469911,-0.0189278039 H,0,-1.1735046955,-2.418027889,0.3908297644 H,0,-0.6983762601,-1.0400182081,2.3772730464 H,0,-0.7362783767,1.433404764,2.1688236337 C,0,-2.3382066166,-0.8600413808,-0.6917309816 H,0,-2.1433482242,-1.3363834994,-1.6583985976 H,0,-3.330688036,-1.2126858315,-0.3814614466 C,0,-2.360971433,0.6924944152,-0.823227119 H,0,-3.3642895271,1.063099815,-0.5749753965 H,0,-2.1770494819,1.0051585656,-1.8565313312 C,0,1.5011773332,-1.0986543069,0.146007333 C,0,0.4743740492,-0.7476066575,-0.8594405961 C,0,0.454824142,0.6417493931,-0.9719725778 C,0,1.4707822488,1.1773439374,-0.0389767328 O,0,1.9763655033,0.0982633222,0.6956243706 H,0,0.1962459361,-1.4613818163,-1.622993098 H,0,0.1628169975,1.2153678675,-1.8413011708 O,0,1.9144474672,-2.168263392,0.5055306786 O,0,1.8553328068,2.301520862,0.1412711521 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3913 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5151 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.2662 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3913 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.515 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.2684 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.403 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0867 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.098 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5583 calculate D2E/DX2 analytically ! ! R15 R(10,20) 2.3432 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.098 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0951 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4794 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4002 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.2017 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.394 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0816 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4797 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0817 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.3999 calculate D2E/DX2 analytically ! ! R26 R(18,23) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 118.9544 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 119.6033 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 98.9619 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 116.6303 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 98.6234 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 94.3627 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 118.9614 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 119.6013 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 99.0064 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 116.6469 calculate D2E/DX2 analytically ! ! A11 A(6,2,16) 98.6323 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 94.2571 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.5115 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.0939 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 119.7805 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5034 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.0921 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 119.7843 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 110.5318 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 107.0115 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 112.7629 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6976 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.1909 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.3067 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 100.8083 calculate D2E/DX2 analytically ! ! A26 A(1,12,9) 112.778 calculate D2E/DX2 analytically ! ! A27 A(1,12,13) 106.9957 calculate D2E/DX2 analytically ! ! A28 A(1,12,14) 110.5329 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.3025 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.2 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6896 calculate D2E/DX2 analytically ! ! A32 A(16,15,19) 107.4273 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 130.7868 calculate D2E/DX2 analytically ! ! A34 A(19,15,22) 121.7836 calculate D2E/DX2 analytically ! ! A35 A(2,16,15) 97.6788 calculate D2E/DX2 analytically ! ! A36 A(2,16,17) 107.1289 calculate D2E/DX2 analytically ! ! A37 A(2,16,20) 89.7247 calculate D2E/DX2 analytically ! ! A38 A(15,16,17) 107.5236 calculate D2E/DX2 analytically ! ! A39 A(15,16,20) 120.1116 calculate D2E/DX2 analytically ! ! A40 A(17,16,20) 126.6638 calculate D2E/DX2 analytically ! ! A41 A(1,17,16) 107.1667 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 97.9573 calculate D2E/DX2 analytically ! ! A43 A(1,17,21) 89.7402 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 107.4706 calculate D2E/DX2 analytically ! ! A45 A(16,17,21) 126.6682 calculate D2E/DX2 analytically ! ! A46 A(18,17,21) 120.0098 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 107.4477 calculate D2E/DX2 analytically ! ! A48 A(17,18,23) 130.7597 calculate D2E/DX2 analytically ! ! A49 A(19,18,23) 121.7905 calculate D2E/DX2 analytically ! ! A50 A(15,19,18) 109.2919 calculate D2E/DX2 analytically ! ! A51 A(10,20,16) 103.4275 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -169.9703 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -4.507 calculate D2E/DX2 analytically ! ! D3 D(12,1,4,3) 35.4062 calculate D2E/DX2 analytically ! ! D4 D(12,1,4,8) -159.1304 calculate D2E/DX2 analytically ! ! D5 D(17,1,4,3) -64.857 calculate D2E/DX2 analytically ! ! D6 D(17,1,4,8) 100.6063 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,9) -33.4706 calculate D2E/DX2 analytically ! ! D8 D(4,1,12,13) 86.7434 calculate D2E/DX2 analytically ! ! D9 D(4,1,12,14) -158.6468 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,9) 171.3322 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -68.4537 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) 46.1561 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 69.4164 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -170.3696 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -55.7597 calculate D2E/DX2 analytically ! ! D16 D(4,1,17,16) 56.5539 calculate D2E/DX2 analytically ! ! D17 D(4,1,17,18) -54.574 calculate D2E/DX2 analytically ! ! D18 D(4,1,17,21) -174.8643 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) 177.8604 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,18) 66.7325 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,21) -53.5578 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,16) -64.3489 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) -175.4767 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,21) 64.2329 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 169.9243 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) 4.4351 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,4) -35.3942 calculate D2E/DX2 analytically ! ! D28 D(9,2,3,7) 159.1166 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,4) 64.7709 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,7) -100.7184 calculate D2E/DX2 analytically ! ! D31 D(3,2,9,10) 158.7003 calculate D2E/DX2 analytically ! ! D32 D(3,2,9,11) -86.6723 calculate D2E/DX2 analytically ! ! D33 D(3,2,9,12) 33.5484 calculate D2E/DX2 analytically ! ! D34 D(6,2,9,10) -46.0481 calculate D2E/DX2 analytically ! ! D35 D(6,2,9,11) 68.5792 calculate D2E/DX2 analytically ! ! D36 D(6,2,9,12) -171.2 calculate D2E/DX2 analytically ! ! D37 D(16,2,9,10) 55.825 calculate D2E/DX2 analytically ! ! D38 D(16,2,9,11) 170.4524 calculate D2E/DX2 analytically ! ! D39 D(16,2,9,12) -69.3269 calculate D2E/DX2 analytically ! ! D40 D(3,2,16,15) 54.9695 calculate D2E/DX2 analytically ! ! D41 D(3,2,16,17) -56.0986 calculate D2E/DX2 analytically ! ! D42 D(3,2,16,20) 175.3396 calculate D2E/DX2 analytically ! ! D43 D(6,2,16,15) -66.3591 calculate D2E/DX2 analytically ! ! D44 D(6,2,16,17) -177.4271 calculate D2E/DX2 analytically ! ! D45 D(6,2,16,20) 54.011 calculate D2E/DX2 analytically ! ! D46 D(9,2,16,15) 175.854 calculate D2E/DX2 analytically ! ! D47 D(9,2,16,17) 64.7859 calculate D2E/DX2 analytically ! ! D48 D(9,2,16,20) -63.7759 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) -0.0315 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,8) -165.5408 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,1) 165.5044 calculate D2E/DX2 analytically ! ! D52 D(7,3,4,8) -0.0049 calculate D2E/DX2 analytically ! ! D53 D(2,9,10,20) -35.9615 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,20) -151.4143 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,20) 90.0767 calculate D2E/DX2 analytically ! ! D56 D(2,9,12,1) -0.0569 calculate D2E/DX2 analytically ! ! D57 D(2,9,12,13) -118.9369 calculate D2E/DX2 analytically ! ! D58 D(2,9,12,14) 124.756 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,1) -124.8498 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.2703 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0368 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,1) 118.8362 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0438 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.3509 calculate D2E/DX2 analytically ! ! D65 D(9,10,20,16) -18.1303 calculate D2E/DX2 analytically ! ! D66 D(19,15,16,2) -105.2841 calculate D2E/DX2 analytically ! ! D67 D(19,15,16,17) 5.4617 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,20) 160.5532 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,2) 74.1633 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,17) -175.0909 calculate D2E/DX2 analytically ! ! D71 D(22,15,16,20) -19.9994 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,18) -9.0959 calculate D2E/DX2 analytically ! ! D73 D(22,15,19,18) 171.3964 calculate D2E/DX2 analytically ! ! D74 D(2,16,17,1) -0.2422 calculate D2E/DX2 analytically ! ! D75 D(2,16,17,18) 104.1834 calculate D2E/DX2 analytically ! ! D76 D(2,16,17,21) -103.1908 calculate D2E/DX2 analytically ! ! D77 D(15,16,17,1) -104.3613 calculate D2E/DX2 analytically ! ! D78 D(15,16,17,18) 0.0644 calculate D2E/DX2 analytically ! ! D79 D(15,16,17,21) 152.6902 calculate D2E/DX2 analytically ! ! D80 D(20,16,17,1) 102.6518 calculate D2E/DX2 analytically ! ! D81 D(20,16,17,18) -152.9226 calculate D2E/DX2 analytically ! ! D82 D(20,16,17,21) -0.2968 calculate D2E/DX2 analytically ! ! D83 D(15,16,20,10) 135.434 calculate D2E/DX2 analytically ! ! D84 D(17,16,20,10) -74.6112 calculate D2E/DX2 analytically ! ! D85 D(1,17,18,19) 105.3105 calculate D2E/DX2 analytically ! ! D86 D(1,17,18,23) -74.1584 calculate D2E/DX2 analytically ! ! D87 D(16,17,18,19) -5.5705 calculate D2E/DX2 analytically ! ! D88 D(16,17,18,23) 174.9606 calculate D2E/DX2 analytically ! ! D89 D(21,17,18,19) -160.3625 calculate D2E/DX2 analytically ! ! D90 D(21,17,18,23) 20.1686 calculate D2E/DX2 analytically ! ! D91 D(17,18,19,15) 9.137 calculate D2E/DX2 analytically ! ! D92 D(23,18,19,15) -171.3364 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 -1.390911 1.375287 0.119244 2 6 0 -1.349949 -1.345773 0.348811 3 6 0 -1.118179 -0.579774 1.486887 4 6 0 -1.139549 0.818079 1.369082 5 1 0 -1.247893 2.444447 -0.018928 6 1 0 -1.173505 -2.418028 0.390830 7 1 0 -0.698376 -1.040018 2.377273 8 1 0 -0.736278 1.433405 2.168824 9 6 0 -2.338207 -0.860041 -0.691731 10 1 0 -2.143348 -1.336383 -1.658399 11 1 0 -3.330688 -1.212686 -0.381461 12 6 0 -2.360971 0.692494 -0.823227 13 1 0 -3.364290 1.063100 -0.574975 14 1 0 -2.177049 1.005159 -1.856531 15 6 0 1.501177 -1.098654 0.146007 16 6 0 0.474374 -0.747607 -0.859441 17 6 0 0.454824 0.641749 -0.971973 18 6 0 1.470782 1.177344 -0.038977 19 8 0 1.976366 0.098263 0.695624 20 1 0 0.196246 -1.461382 -1.622993 21 1 0 0.162817 1.215368 -1.841301 22 8 0 1.914447 -2.168263 0.505531 23 8 0 1.855333 2.301521 0.141271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731034 0.000000 3 C 2.401478 1.391290 0.000000 4 C 1.391315 2.401558 1.402972 0.000000 5 H 1.087496 3.809385 3.380861 2.140883 0.000000 6 H 3.809234 1.087487 2.140929 3.380905 4.880276 7 H 3.378165 2.152369 1.086667 2.159539 4.264416 8 H 2.152370 3.378294 2.159578 1.086665 2.463780 9 C 2.559637 1.515030 2.512647 2.915445 3.544163 10 H 3.328563 2.158347 3.393560 3.849021 4.217153 11 H 3.272773 2.115263 2.964203 3.462585 4.224226 12 C 1.515082 2.559370 2.915447 2.512740 2.226023 13 H 2.115094 3.273166 3.463427 2.964602 2.587748 14 H 2.158401 3.327839 3.848593 3.393521 2.512304 15 C 3.805953 2.868992 2.988013 3.484712 4.487556 16 C 2.990617 2.268442 2.840712 3.165823 3.723154 17 C 2.266180 2.991976 3.164246 2.837896 2.656550 18 C 2.872891 3.804343 3.481156 2.987562 2.999525 19 O 3.647130 3.642786 3.265278 3.268119 4.051050 20 H 3.687974 2.508405 3.489456 3.991592 4.462518 21 H 2.506668 3.693846 3.992534 3.487199 2.611855 22 O 4.861210 3.370065 3.561345 4.357850 5.617166 23 O 3.375869 4.860006 4.353656 3.560539 3.110644 6 7 8 9 10 6 H 0.000000 7 H 2.463862 0.000000 8 H 4.264500 2.482480 0.000000 9 C 2.226160 3.484282 4.001105 0.000000 10 H 2.511949 4.296792 4.929422 1.095134 0.000000 11 H 2.588962 3.817001 4.498523 1.098019 1.748040 12 C 3.543919 4.001128 3.484386 1.558261 2.204817 13 H 4.224993 4.499552 3.817329 2.182877 2.902072 14 H 4.216152 4.928927 4.296824 2.204927 2.350151 15 C 2.992425 3.133691 3.938187 3.936954 4.073692 16 C 2.658757 3.455020 3.923375 2.819819 2.799547 17 C 3.724369 3.921181 3.451093 3.183541 3.336868 18 C 4.483713 3.931947 3.132262 4.368687 4.690767 19 O 4.043056 3.358254 3.363236 4.632347 4.956983 20 H 2.616653 4.120683 4.860789 2.766281 2.343198 21 H 4.468750 4.860534 4.115460 3.447311 3.444312 22 O 3.100159 3.406348 4.771258 4.607597 4.673363 23 O 5.613402 4.763089 3.403093 5.317437 5.697597 11 12 13 14 15 11 H 0.000000 12 C 2.182938 0.000000 13 H 2.284245 1.098009 0.000000 14 H 2.902679 1.095127 1.747936 0.000000 15 C 4.861908 4.366214 5.372687 4.686741 0.000000 16 C 3.863064 3.180312 4.253812 3.331129 1.479353 17 C 4.256493 2.820178 3.862742 2.800227 2.318133 18 C 5.374352 3.941125 4.866032 4.079195 2.283706 19 O 5.571671 4.633844 5.573861 4.958509 1.400177 20 H 3.747334 3.437756 4.488737 3.430873 2.227954 21 H 4.497906 2.771169 3.750633 2.349339 3.330961 22 O 5.404751 5.313072 6.282855 5.691247 1.201712 23 O 6.286311 4.614807 5.412130 4.683148 3.418573 16 17 18 19 20 16 C 0.000000 17 C 1.394043 0.000000 18 C 2.317634 1.479701 0.000000 19 O 2.321573 2.321927 1.399881 0.000000 20 H 1.081593 2.216721 3.331130 3.313202 0.000000 21 H 2.216842 1.081683 2.227239 3.312533 2.685845 22 O 2.440333 3.494236 3.418540 2.275327 2.825334 23 O 3.493659 2.440405 1.201725 2.275148 4.474889 21 22 23 21 H 0.000000 22 O 4.474907 0.000000 23 O 2.823992 4.484992 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 -1.310498 -1.366786 -0.294714 2 6 0 -1.308700 1.364240 -0.301556 3 6 0 -0.931048 0.697020 -1.462541 4 6 0 -0.932283 -0.705947 -1.459189 5 1 0 -1.158610 -2.441442 -0.226220 6 1 0 -1.154268 2.438818 -0.237842 7 1 0 -0.424010 1.234395 -2.259401 8 1 0 -0.426282 -1.248077 -2.253481 9 6 0 -2.396791 0.780907 0.576565 10 1 0 -2.324326 1.179678 1.593939 11 1 0 -3.355778 1.143105 0.183118 12 6 0 -2.397272 -0.777347 0.581048 13 1 0 -3.356800 -1.141128 0.190415 14 1 0 -2.324402 -1.170464 1.600584 15 6 0 1.506068 1.143161 0.207681 16 6 0 0.380460 0.696347 1.057298 17 6 0 0.381430 -0.697696 1.056312 18 6 0 1.509204 -1.140542 0.206884 19 8 0 2.068994 0.002103 -0.376781 20 1 0 0.000516 1.341369 1.837959 21 1 0 0.006420 -1.344470 1.838034 22 8 0 1.931825 2.244447 -0.015957 23 8 0 1.938446 -2.240540 -0.016492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240626 0.8485810 0.6471736 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5193204793 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683394965 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.44D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.81D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.43D-01 1.29D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.65D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-05 5.86D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-08 1.64D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.48D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.74D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 414 with 72 vectors. Isotropic polarizability for W= 0.000000 110.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20131 -19.14545 -19.14539 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23155 -10.23145 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21691 -10.20978 -10.20926 -1.12096 -1.05653 Alpha occ. eigenvalues -- -1.01836 -0.87279 -0.81554 -0.77180 -0.77022 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62295 -0.61482 -0.57394 Alpha occ. eigenvalues -- -0.53481 -0.50384 -0.49402 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46074 -0.44483 -0.43820 -0.43492 -0.42619 Alpha occ. eigenvalues -- -0.42026 -0.39958 -0.38857 -0.38175 -0.36457 Alpha occ. eigenvalues -- -0.35777 -0.34490 -0.31580 -0.29679 -0.27217 Alpha occ. eigenvalues -- -0.26653 -0.24230 Alpha virt. eigenvalues -- -0.06765 -0.05256 0.01823 0.05339 0.05757 Alpha virt. eigenvalues -- 0.09717 0.10263 0.10580 0.12027 0.13758 Alpha virt. eigenvalues -- 0.14172 0.15270 0.16668 0.17509 0.17708 Alpha virt. eigenvalues -- 0.19834 0.21245 0.22068 0.22442 0.25426 Alpha virt. eigenvalues -- 0.27496 0.27657 0.30577 0.32451 0.38988 Alpha virt. eigenvalues -- 0.39926 0.42228 0.44297 0.45585 0.46119 Alpha virt. eigenvalues -- 0.48475 0.49908 0.52377 0.54085 0.54209 Alpha virt. eigenvalues -- 0.55879 0.56266 0.57123 0.59322 0.61804 Alpha virt. eigenvalues -- 0.62021 0.63280 0.64383 0.65600 0.67831 Alpha virt. eigenvalues -- 0.70059 0.71698 0.72997 0.75264 0.77409 Alpha virt. eigenvalues -- 0.77526 0.78677 0.81832 0.82098 0.82300 Alpha virt. eigenvalues -- 0.82956 0.83573 0.84460 0.85553 0.86014 Alpha virt. eigenvalues -- 0.86573 0.87609 0.89308 0.90769 0.92066 Alpha virt. eigenvalues -- 0.94363 0.94396 0.97277 0.99796 1.03101 Alpha virt. eigenvalues -- 1.04350 1.04443 1.07576 1.07809 1.08166 Alpha virt. eigenvalues -- 1.15003 1.15966 1.18259 1.19694 1.23804 Alpha virt. eigenvalues -- 1.24323 1.31776 1.35160 1.35616 1.37413 Alpha virt. eigenvalues -- 1.38525 1.40399 1.43682 1.45289 1.48626 Alpha virt. eigenvalues -- 1.50175 1.51693 1.52413 1.61596 1.63386 Alpha virt. eigenvalues -- 1.69155 1.71456 1.72031 1.72998 1.76313 Alpha virt. eigenvalues -- 1.77758 1.77917 1.79660 1.80457 1.82055 Alpha virt. eigenvalues -- 1.82446 1.84902 1.86010 1.86541 1.89857 Alpha virt. eigenvalues -- 1.92892 1.95333 1.96036 1.98641 2.01103 Alpha virt. eigenvalues -- 2.04057 2.05347 2.07183 2.08721 2.08821 Alpha virt. eigenvalues -- 2.13571 2.14453 2.22491 2.22572 2.25990 Alpha virt. eigenvalues -- 2.26732 2.29460 2.29540 2.31476 2.37114 Alpha virt. eigenvalues -- 2.37563 2.38778 2.41458 2.42277 2.46739 Alpha virt. eigenvalues -- 2.52154 2.57976 2.58156 2.62366 2.64349 Alpha virt. eigenvalues -- 2.65790 2.67081 2.67382 2.69232 2.69764 Alpha virt. eigenvalues -- 2.72649 2.81364 2.83425 2.89750 2.92093 Alpha virt. eigenvalues -- 2.99350 3.03271 3.08489 3.14590 3.23707 Alpha virt. eigenvalues -- 4.03945 4.09617 4.10962 4.17777 4.30248 Alpha virt. eigenvalues -- 4.34235 4.40797 4.41753 4.51005 4.54882 Alpha virt. eigenvalues -- 4.55453 4.74130 4.93957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989340 -0.021671 -0.042835 0.546207 0.364729 0.000227 2 C -0.021671 4.989568 0.546346 -0.042791 0.000228 0.364688 3 C -0.042835 0.546346 4.896015 0.512499 0.006674 -0.038203 4 C 0.546207 -0.042791 0.512499 4.896131 -0.038233 0.006672 5 H 0.364729 0.000228 0.006674 -0.038233 0.559551 -0.000004 6 H 0.000227 0.364688 -0.038203 0.006672 -0.000004 0.559249 7 H 0.005502 -0.047009 0.372211 -0.045390 -0.000121 -0.006575 8 H -0.047032 0.005502 -0.045377 0.372211 -0.006573 -0.000121 9 C -0.031932 0.372798 -0.031236 -0.028351 0.004708 -0.045597 10 H 0.001404 -0.033865 0.003596 0.000742 -0.000142 -0.001302 11 H 0.001677 -0.035580 -0.005809 0.001671 -0.000094 -0.000720 12 C 0.372796 -0.031969 -0.028370 -0.031209 -0.045625 0.004710 13 H -0.035577 0.001679 0.001666 -0.005794 -0.000722 -0.000094 14 H -0.033846 0.001399 0.000743 0.003595 -0.001296 -0.000143 15 C 0.000245 -0.005476 -0.002598 -0.000892 -0.000022 -0.000203 16 C -0.018801 0.100768 -0.003786 -0.030137 0.001429 -0.013709 17 C 0.101066 -0.018706 -0.030047 -0.003772 -0.013683 0.001414 18 C -0.005625 0.000234 -0.000939 -0.002572 -0.000215 -0.000020 19 O -0.002014 -0.002071 0.003651 0.003563 0.000070 0.000073 20 H 0.000943 -0.009893 0.000298 0.000618 -0.000042 -0.000233 21 H -0.009943 0.000948 0.000621 0.000292 -0.000255 -0.000042 22 O 0.000023 -0.002662 -0.002302 0.000147 0.000000 0.002847 23 O -0.002579 0.000023 0.000144 -0.002291 0.002763 0.000000 7 8 9 10 11 12 1 C 0.005502 -0.047032 -0.031932 0.001404 0.001677 0.372796 2 C -0.047009 0.005502 0.372798 -0.033865 -0.035580 -0.031969 3 C 0.372211 -0.045377 -0.031236 0.003596 -0.005809 -0.028370 4 C -0.045390 0.372211 -0.028351 0.000742 0.001671 -0.031209 5 H -0.000121 -0.006573 0.004708 -0.000142 -0.000094 -0.045625 6 H -0.006575 -0.000121 -0.045597 -0.001302 -0.000720 0.004710 7 H 0.557591 -0.006169 0.005056 -0.000151 -0.000088 -0.000087 8 H -0.006169 0.557563 -0.000086 0.000012 -0.000002 0.005054 9 C 0.005056 -0.000086 5.061543 0.364496 0.375095 0.327569 10 H -0.000151 0.000012 0.364496 0.587061 -0.037920 -0.029487 11 H -0.000088 -0.000002 0.375095 -0.037920 0.570744 -0.032131 12 C -0.000087 0.005054 0.327569 -0.029487 -0.032131 5.061576 13 H -0.000002 -0.000088 -0.032108 0.004229 -0.011437 0.375136 14 H 0.000013 -0.000151 -0.029468 -0.009553 0.004237 0.364419 15 C 0.001547 -0.000064 0.000733 0.000258 -0.000028 0.000133 16 C 0.000673 -0.000077 -0.012762 -0.005253 0.002109 -0.010412 17 C -0.000077 0.000661 -0.010368 0.001196 0.000187 -0.012842 18 C -0.000067 0.001566 0.000135 -0.000020 0.000002 0.000755 19 O -0.000308 -0.000311 -0.000007 0.000000 0.000000 -0.000007 20 H -0.000073 0.000007 -0.003131 0.004584 0.000062 -0.000396 21 H 0.000007 -0.000073 -0.000386 -0.000241 0.000014 -0.003163 22 O 0.000301 0.000002 0.000091 0.000004 -0.000001 0.000000 23 O 0.000002 0.000308 0.000000 0.000000 0.000000 0.000089 13 14 15 16 17 18 1 C -0.035577 -0.033846 0.000245 -0.018801 0.101066 -0.005625 2 C 0.001679 0.001399 -0.005476 0.100768 -0.018706 0.000234 3 C 0.001666 0.000743 -0.002598 -0.003786 -0.030047 -0.000939 4 C -0.005794 0.003595 -0.000892 -0.030137 -0.003772 -0.002572 5 H -0.000722 -0.001296 -0.000022 0.001429 -0.013683 -0.000215 6 H -0.000094 -0.000143 -0.000203 -0.013709 0.001414 -0.000020 7 H -0.000002 0.000013 0.001547 0.000673 -0.000077 -0.000067 8 H -0.000088 -0.000151 -0.000064 -0.000077 0.000661 0.001566 9 C -0.032108 -0.029468 0.000733 -0.012762 -0.010368 0.000135 10 H 0.004229 -0.009553 0.000258 -0.005253 0.001196 -0.000020 11 H -0.011437 0.004237 -0.000028 0.002109 0.000187 0.000002 12 C 0.375136 0.364419 0.000133 -0.010412 -0.012842 0.000755 13 H 0.570636 -0.037919 0.000002 0.000188 0.002106 -0.000028 14 H -0.037919 0.587073 -0.000019 0.001208 -0.005201 0.000256 15 C 0.000002 -0.000019 4.305630 0.325441 -0.030337 -0.025529 16 C 0.000188 0.001208 0.325441 5.397367 0.368224 -0.030408 17 C 0.002106 -0.005201 -0.030337 0.368224 5.397641 0.325121 18 C -0.000028 0.000256 -0.025529 -0.030408 0.325121 4.306000 19 O 0.000000 0.000000 0.215313 -0.099339 -0.099446 0.215635 20 H 0.000014 -0.000244 -0.026589 0.356190 -0.030431 0.003719 21 H 0.000060 0.004555 0.003700 -0.030349 0.356119 -0.026589 22 O 0.000000 0.000000 0.610095 -0.074225 0.003670 0.000057 23 O -0.000001 0.000004 0.000063 0.003663 -0.074189 0.610103 19 20 21 22 23 1 C -0.002014 0.000943 -0.009943 0.000023 -0.002579 2 C -0.002071 -0.009893 0.000948 -0.002662 0.000023 3 C 0.003651 0.000298 0.000621 -0.002302 0.000144 4 C 0.003563 0.000618 0.000292 0.000147 -0.002291 5 H 0.000070 -0.000042 -0.000255 0.000000 0.002763 6 H 0.000073 -0.000233 -0.000042 0.002847 0.000000 7 H -0.000308 -0.000073 0.000007 0.000301 0.000002 8 H -0.000311 0.000007 -0.000073 0.000002 0.000308 9 C -0.000007 -0.003131 -0.000386 0.000091 0.000000 10 H 0.000000 0.004584 -0.000241 0.000004 0.000000 11 H 0.000000 0.000062 0.000014 -0.000001 0.000000 12 C -0.000007 -0.000396 -0.003163 0.000000 0.000089 13 H 0.000000 0.000014 0.000060 0.000000 -0.000001 14 H 0.000000 -0.000244 0.004555 0.000000 0.000004 15 C 0.215313 -0.026589 0.003700 0.610095 0.000063 16 C -0.099339 0.356190 -0.030349 -0.074225 0.003663 17 C -0.099446 -0.030431 0.356119 0.003670 -0.074189 18 C 0.215635 0.003719 -0.026589 0.000057 0.610103 19 O 8.360789 0.002653 0.002651 -0.065052 -0.065075 20 H 0.002653 0.527714 -0.002601 0.000403 -0.000035 21 H 0.002651 -0.002601 0.527591 -0.000034 0.000420 22 O -0.065052 0.000403 -0.000034 7.984917 -0.000027 23 O -0.065075 -0.000035 0.000420 -0.000027 7.984632 Mulliken charges: 1 1 C -0.132308 2 C -0.132487 3 C -0.112963 4 C -0.112915 5 H 0.166876 6 H 0.167086 7 H 0.163214 8 H 0.163238 9 C -0.286791 10 H 0.150351 11 H 0.168013 12 C -0.286539 13 H 0.168054 14 H 0.150338 15 C 0.628595 16 C -0.228003 17 C -0.228307 18 C 0.628429 19 O -0.470769 20 H 0.176461 21 H 0.176697 22 O -0.458253 23 O -0.458017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034568 2 C 0.034599 3 C 0.050251 4 C 0.050323 9 C 0.031573 12 C 0.031853 15 C 0.628595 16 C -0.051542 17 C -0.051610 18 C 0.628429 19 O -0.470769 22 O -0.458253 23 O -0.458017 APT charges: 1 1 C 0.114677 2 C 0.114800 3 C -0.096267 4 C -0.096437 5 H 0.003784 6 H 0.003979 7 H 0.048043 8 H 0.048080 9 C 0.074988 10 H -0.020120 11 H -0.024498 12 C 0.074668 13 H -0.024346 14 H -0.020116 15 C 1.080469 16 C -0.142527 17 C -0.139991 18 C 1.078899 19 O -0.752019 20 H 0.043709 21 H 0.043477 22 O -0.706857 23 O -0.706396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.118461 2 C 0.118779 3 C -0.048225 4 C -0.048357 9 C 0.030370 12 C 0.030207 15 C 1.080469 16 C -0.098818 17 C -0.096515 18 C 1.078899 19 O -0.752019 22 O -0.706857 23 O -0.706396 Electronic spatial extent (au): = 1918.8254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9114 Y= -0.0101 Z= 1.5523 Tot= 6.1118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1606 YY= -82.0880 ZZ= -69.1656 XY= 0.0043 XZ= 0.6937 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6892 YY= -4.6166 ZZ= 8.3058 XY= 0.0043 XZ= 0.6937 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7480 YYY= -0.1090 ZZZ= -1.7485 XYY= -27.6023 XXY= 0.0655 XXZ= 9.5644 XZZ= 7.9228 YZZ= -0.0099 YYZ= 1.0108 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1270.2555 YYYY= -847.0112 ZZZZ= -371.7327 XXXY= 0.1903 XXXZ= 3.6076 YYYX= -0.0555 YYYZ= -0.0406 ZZZX= -14.4157 ZZZY= 0.0027 XXYY= -393.1745 XXZZ= -282.5416 YYZZ= -183.2100 XXYZ= -0.0294 YYXZ= -1.2168 ZZXY= -0.0321 N-N= 8.135193204793D+02 E-N=-3.054410180282D+03 KE= 6.071014561599D+02 Exact polarizability: 116.667 0.008 120.908 1.887 0.003 93.058 Approx polarizability: 182.030 0.073 232.616 16.735 0.051 170.744 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 --- -447.7676 -14.6530 -0.0005 -0.0003 -0.0002 3.8752 Low frequencies --- 10.7420 59.6403 118.6611 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2234369 23.7697071 7.2570347 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 -- -447.7670 59.6252 118.6397 Red. masses -- 7.5732 4.5296 6.0249 Frc consts -- 0.8946 0.0095 0.0500 IR Inten -- 1.3922 1.2888 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.09 0.24 0.05 0.02 -0.14 -0.18 0.02 -0.08 2 6 0.28 -0.09 0.24 -0.05 0.03 0.15 0.18 0.02 0.08 3 6 0.01 -0.06 -0.02 -0.04 0.16 0.07 0.09 0.04 0.04 4 6 0.01 0.06 -0.02 0.04 0.16 -0.07 -0.10 0.04 -0.04 5 1 0.16 0.07 0.14 0.12 0.03 -0.23 -0.32 0.00 -0.14 6 1 0.16 -0.07 0.14 -0.12 0.03 0.23 0.32 0.00 0.13 7 1 -0.23 0.01 -0.12 -0.09 0.27 0.11 0.18 0.01 0.08 8 1 -0.23 -0.01 -0.12 0.09 0.27 -0.11 -0.20 0.01 -0.08 9 6 0.01 0.00 0.01 0.01 -0.11 0.12 0.04 0.12 -0.03 10 1 -0.13 -0.01 0.02 0.08 -0.27 0.18 -0.07 0.15 -0.03 11 1 0.10 0.02 -0.17 -0.02 -0.04 0.25 0.11 0.16 -0.17 12 6 0.01 0.00 0.01 -0.01 -0.11 -0.12 -0.04 0.12 0.03 13 1 0.10 -0.02 -0.17 0.02 -0.04 -0.25 -0.11 0.16 0.17 14 1 -0.13 0.01 0.02 -0.08 -0.27 -0.18 0.07 0.15 0.03 15 6 -0.04 0.01 -0.02 0.01 -0.03 -0.10 -0.10 -0.05 -0.02 16 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 17 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 18 6 -0.04 -0.01 -0.02 -0.01 -0.03 0.10 0.10 -0.05 0.02 19 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 20 1 0.13 -0.07 0.08 0.08 0.10 -0.04 -0.03 -0.20 0.07 21 1 0.13 0.08 0.09 -0.08 0.10 0.04 0.03 -0.20 -0.07 22 8 0.01 0.00 0.01 0.00 -0.04 -0.20 -0.28 0.00 -0.10 23 8 0.01 0.00 0.01 0.00 -0.04 0.20 0.28 0.00 0.10 4 5 6 A A A Frequencies -- 126.4809 164.6638 175.6075 Red. masses -- 6.9859 4.9243 15.1480 Frc consts -- 0.0658 0.0787 0.2752 IR Inten -- 4.0398 0.0030 2.3866 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.05 0.23 0.13 0.12 -0.01 0.00 0.00 2 6 0.14 0.00 0.06 -0.23 0.13 -0.12 -0.02 0.00 0.00 3 6 0.27 0.00 0.09 -0.07 0.11 -0.04 -0.05 0.00 -0.01 4 6 0.26 0.00 0.09 0.07 0.11 0.04 -0.05 0.00 -0.01 5 1 0.14 0.01 0.08 0.25 0.14 0.09 0.01 0.01 0.01 6 1 0.16 -0.01 0.08 -0.25 0.14 -0.10 0.01 -0.01 0.01 7 1 0.37 0.00 0.16 -0.11 0.13 -0.05 -0.07 0.01 -0.02 8 1 0.36 0.00 0.15 0.11 0.13 0.05 -0.07 0.00 -0.02 9 6 0.05 0.00 -0.06 -0.14 0.05 -0.08 0.00 0.00 0.02 10 1 -0.06 0.00 -0.06 -0.23 0.18 -0.13 0.01 0.00 0.02 11 1 0.09 0.01 -0.17 -0.19 -0.16 -0.15 -0.01 0.00 0.03 12 6 0.04 0.00 -0.06 0.14 0.05 0.08 0.00 0.00 0.03 13 1 0.08 0.00 -0.17 0.19 -0.16 0.15 -0.01 0.00 0.05 14 1 -0.06 0.00 -0.06 0.23 0.18 0.13 0.02 0.00 0.03 15 6 -0.12 0.01 -0.01 -0.04 -0.07 0.02 0.08 0.02 0.06 16 6 0.03 0.00 0.17 0.05 -0.10 0.08 0.00 0.00 -0.03 17 6 0.03 0.00 0.17 -0.05 -0.10 -0.08 0.00 0.00 -0.03 18 6 -0.11 -0.01 -0.01 0.04 -0.07 -0.02 0.08 -0.02 0.06 19 8 -0.20 0.00 -0.08 0.00 -0.07 0.00 0.53 0.00 0.55 20 1 0.06 0.01 0.18 -0.02 -0.13 0.06 -0.09 0.01 -0.09 21 1 0.06 -0.02 0.17 0.02 -0.13 -0.06 -0.09 -0.02 -0.09 22 8 -0.22 0.01 -0.15 -0.08 -0.07 -0.03 -0.26 0.08 -0.31 23 8 -0.20 -0.01 -0.15 0.08 -0.07 0.03 -0.26 -0.08 -0.30 7 8 9 A A A Frequencies -- 208.8316 242.6030 365.4075 Red. masses -- 1.9718 3.9036 3.2797 Frc consts -- 0.0507 0.1354 0.2580 IR Inten -- 1.0742 2.7909 0.1399 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 2 6 -0.05 0.02 -0.07 0.08 0.00 -0.10 -0.10 0.02 -0.05 3 6 -0.05 -0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 4 6 0.05 -0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 5 1 0.03 0.02 0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 6 1 -0.03 0.02 -0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 7 1 -0.11 -0.05 -0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 8 1 0.11 -0.05 0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 9 6 0.09 0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 10 1 0.40 -0.09 0.14 0.40 0.00 0.07 0.23 0.00 0.09 11 1 0.03 0.22 0.42 0.15 -0.01 0.26 -0.04 0.01 0.31 12 6 -0.09 0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 13 1 -0.03 0.22 -0.42 0.15 0.02 0.25 -0.04 0.00 0.30 14 1 -0.40 -0.09 -0.14 0.39 -0.01 0.06 0.23 0.00 0.09 15 6 -0.02 -0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 16 6 0.03 -0.03 0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 17 6 -0.02 -0.03 -0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 18 6 0.02 -0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 19 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 20 1 -0.01 -0.04 0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 21 1 0.01 -0.04 -0.02 -0.08 -0.01 0.00 -0.11 0.00 -0.18 22 8 -0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 23 8 0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 10 11 12 A A A Frequencies -- 409.0323 415.1416 537.6669 Red. masses -- 9.1866 6.2889 4.5866 Frc consts -- 0.9056 0.6386 0.7812 IR Inten -- 7.9760 1.0879 0.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.06 -0.02 -0.02 0.03 -0.13 0.03 0.09 2 6 0.05 0.00 0.06 0.02 -0.02 -0.03 0.13 0.03 -0.09 3 6 -0.06 0.00 0.02 0.11 -0.02 0.03 -0.06 0.16 -0.20 4 6 -0.06 0.00 0.02 -0.11 -0.02 -0.03 0.06 0.16 0.20 5 1 0.12 0.02 0.11 -0.04 -0.03 -0.04 0.06 0.05 -0.08 6 1 0.12 -0.02 0.11 0.04 -0.03 0.04 -0.06 0.05 0.08 7 1 -0.10 -0.02 -0.01 0.23 -0.07 0.08 -0.22 0.06 -0.38 8 1 -0.10 0.02 -0.01 -0.23 -0.07 -0.07 0.22 0.06 0.38 9 6 -0.05 0.00 -0.07 0.04 -0.08 -0.02 0.15 -0.16 -0.11 10 1 -0.20 0.00 -0.05 0.02 -0.06 -0.03 0.11 -0.10 -0.13 11 1 0.02 0.00 -0.23 0.04 -0.07 -0.03 0.21 -0.10 -0.18 12 6 -0.05 0.00 -0.07 -0.04 -0.08 0.02 -0.15 -0.16 0.11 13 1 0.02 0.00 -0.23 -0.04 -0.07 0.03 -0.21 -0.10 0.18 14 1 -0.20 0.00 -0.05 -0.02 -0.06 0.03 -0.11 -0.10 0.13 15 6 0.08 0.02 -0.09 0.12 0.07 0.13 0.01 -0.02 0.00 16 6 0.18 -0.02 -0.07 0.25 -0.03 0.29 0.02 0.02 -0.01 17 6 0.18 0.02 -0.07 -0.25 -0.03 -0.29 -0.02 0.02 0.01 18 6 0.08 -0.02 -0.09 -0.12 0.07 -0.13 -0.01 -0.02 0.00 19 8 0.20 0.00 -0.24 0.00 0.06 0.00 0.00 -0.03 0.00 20 1 0.26 0.01 -0.06 0.20 -0.14 0.36 0.04 0.04 -0.02 21 1 0.26 -0.01 -0.06 -0.20 -0.14 -0.36 -0.04 0.04 0.02 22 8 -0.25 0.22 0.24 0.03 0.06 -0.14 -0.03 0.00 0.02 23 8 -0.25 -0.22 0.24 -0.03 0.06 0.14 0.03 0.00 -0.02 13 14 15 A A A Frequencies -- 552.3250 593.2065 600.6506 Red. masses -- 3.0911 6.0102 4.7756 Frc consts -- 0.5556 1.2461 1.0151 IR Inten -- 0.4151 0.1654 5.8880 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.10 -0.02 0.31 -0.01 -0.01 -0.02 -0.06 2 6 -0.07 0.05 -0.10 -0.02 -0.31 -0.01 0.01 -0.02 0.06 3 6 0.23 0.04 0.03 0.10 -0.03 -0.21 -0.08 -0.05 0.03 4 6 -0.23 0.04 -0.03 0.10 0.03 -0.21 0.08 -0.05 -0.03 5 1 0.05 0.04 -0.02 -0.12 0.30 -0.01 0.01 -0.02 0.04 6 1 -0.05 0.04 0.02 -0.12 -0.30 -0.01 0.00 -0.01 -0.04 7 1 0.48 -0.04 0.14 0.05 0.21 -0.07 -0.17 0.01 0.01 8 1 -0.48 -0.04 -0.14 0.06 -0.21 -0.07 0.17 0.01 -0.01 9 6 0.02 -0.07 -0.02 -0.16 -0.06 0.13 -0.03 0.04 0.01 10 1 0.21 -0.09 -0.03 0.08 0.04 0.07 -0.15 0.05 0.02 11 1 -0.06 -0.06 0.20 -0.13 0.11 0.21 0.02 0.00 -0.12 12 6 -0.02 -0.07 0.02 -0.16 0.06 0.13 0.03 0.03 -0.02 13 1 0.06 -0.06 -0.19 -0.13 -0.11 0.21 -0.01 0.01 0.12 14 1 -0.21 -0.09 0.03 0.08 -0.04 0.07 0.15 0.05 -0.02 15 6 -0.01 -0.03 -0.05 0.05 0.08 0.05 0.15 -0.11 -0.08 16 6 0.02 0.04 -0.06 0.05 0.03 0.05 0.20 0.12 -0.02 17 6 -0.02 0.04 0.06 0.05 -0.02 0.05 -0.20 0.12 0.02 18 6 0.01 -0.03 0.05 0.05 -0.08 0.05 -0.15 -0.11 0.08 19 8 0.00 -0.04 0.00 -0.05 0.00 -0.01 0.00 -0.13 0.00 20 1 0.00 0.15 -0.16 0.12 -0.03 0.14 0.40 0.33 -0.10 21 1 0.00 0.15 0.16 0.11 0.05 0.14 -0.40 0.33 0.09 22 8 -0.04 0.00 0.05 0.01 0.10 -0.02 -0.15 0.05 0.10 23 8 0.04 0.00 -0.05 0.01 -0.09 -0.02 0.15 0.06 -0.10 16 17 18 A A A Frequencies -- 625.2388 717.7740 730.8938 Red. masses -- 9.3369 8.0464 4.1865 Frc consts -- 2.1505 2.4425 1.3177 IR Inten -- 3.6310 22.5044 17.3015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 2 6 -0.02 0.14 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 3 6 -0.02 0.00 0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 4 6 -0.02 0.00 0.08 -0.02 -0.03 -0.03 -0.03 0.00 0.00 5 1 -0.11 -0.16 -0.09 0.12 0.03 0.11 0.15 0.03 0.09 6 1 -0.11 0.16 -0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 7 1 -0.06 -0.09 0.00 0.03 -0.03 0.03 0.18 -0.04 0.11 8 1 -0.06 0.09 0.00 -0.03 -0.03 -0.03 0.18 0.04 0.11 9 6 0.05 0.02 -0.04 0.01 0.00 0.01 0.00 0.01 0.00 10 1 0.00 -0.03 -0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 11 1 0.03 -0.04 -0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 12 6 0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 13 1 0.02 0.04 -0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 14 1 0.00 0.03 -0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 15 6 0.04 0.33 0.08 -0.12 -0.04 0.27 0.22 -0.06 0.24 16 6 -0.01 0.05 -0.06 -0.15 0.35 0.14 -0.04 -0.01 -0.06 17 6 -0.01 -0.05 -0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 18 6 0.04 -0.33 0.08 0.12 -0.04 -0.27 0.22 0.06 0.24 19 8 -0.22 0.00 0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 20 1 -0.26 -0.22 0.04 0.00 0.29 0.28 -0.44 0.04 -0.30 21 1 -0.27 0.23 0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 22 8 0.10 0.35 -0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 23 8 0.10 -0.35 -0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 19 20 21 A A A Frequencies -- 747.1104 759.7942 814.4346 Red. masses -- 1.2731 8.4086 1.2309 Frc consts -- 0.4187 2.8600 0.4810 IR Inten -- 15.6794 1.9274 30.8246 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.02 0.00 0.02 -0.01 0.05 0.01 2 6 0.01 -0.03 0.00 -0.02 0.00 -0.02 -0.01 -0.05 0.01 3 6 -0.06 0.01 -0.02 0.00 0.02 -0.02 0.02 0.00 0.02 4 6 -0.06 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 0.01 5 1 0.39 0.11 0.25 0.01 0.00 0.00 -0.10 0.04 -0.02 6 1 0.40 -0.11 0.25 0.01 0.00 0.02 -0.10 -0.04 -0.02 7 1 0.41 -0.06 0.23 0.08 0.00 0.01 -0.13 0.08 -0.03 8 1 0.41 0.06 0.23 -0.06 0.01 0.00 -0.13 -0.08 -0.03 9 6 0.01 0.02 0.00 -0.04 0.01 0.00 0.05 -0.03 0.04 10 1 0.03 0.01 0.00 0.06 -0.01 0.00 -0.27 0.19 -0.03 11 1 -0.01 0.00 0.02 -0.08 -0.01 0.10 0.11 -0.22 -0.29 12 6 0.01 -0.02 0.00 0.04 0.00 0.00 0.05 0.03 0.04 13 1 -0.01 0.00 0.02 0.08 -0.01 -0.10 0.11 0.21 -0.29 14 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.26 -0.20 -0.02 15 6 -0.04 0.02 -0.04 0.38 -0.05 0.32 -0.02 0.01 -0.02 16 6 0.01 -0.02 0.00 -0.13 -0.05 -0.21 0.02 -0.02 0.01 17 6 0.01 0.02 0.00 0.13 -0.05 0.21 0.02 0.02 0.01 18 6 -0.04 -0.02 -0.04 -0.38 -0.06 -0.32 -0.02 -0.01 -0.02 19 8 -0.01 0.00 0.03 0.00 0.02 0.00 0.00 0.00 0.01 20 1 -0.15 0.01 -0.11 -0.28 -0.11 -0.23 -0.35 0.10 -0.28 21 1 -0.15 -0.01 -0.11 0.28 -0.11 0.23 -0.34 -0.10 -0.27 22 8 0.02 0.01 0.01 -0.07 0.06 -0.09 0.01 0.00 0.00 23 8 0.02 -0.01 0.01 0.08 0.06 0.09 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6747 847.5276 863.7448 Red. masses -- 2.7147 1.5556 1.3056 Frc consts -- 1.1250 0.6583 0.5739 IR Inten -- 0.6421 0.5717 20.7818 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 -0.05 -0.02 0.07 -0.02 0.05 -0.02 0.01 2 6 0.05 0.11 -0.05 0.02 0.07 0.02 0.05 0.02 0.01 3 6 0.04 0.01 -0.07 0.05 -0.04 0.09 0.04 0.01 0.01 4 6 0.04 -0.01 -0.07 -0.05 -0.04 -0.09 0.04 -0.01 0.01 5 1 0.26 -0.09 -0.13 0.46 0.16 0.33 0.14 -0.01 0.03 6 1 0.27 0.09 -0.12 -0.46 0.16 -0.33 0.14 0.01 0.03 7 1 0.05 -0.04 -0.10 -0.25 0.02 -0.06 -0.27 0.03 -0.17 8 1 0.05 0.04 -0.10 0.26 0.02 0.06 -0.27 -0.03 -0.17 9 6 -0.08 0.16 0.14 0.07 -0.02 0.00 -0.07 0.03 -0.01 10 1 -0.32 0.40 0.07 -0.11 -0.01 0.01 0.14 -0.17 0.06 11 1 -0.06 -0.09 -0.14 0.14 -0.02 -0.16 -0.07 0.25 0.20 12 6 -0.08 -0.16 0.14 -0.07 -0.02 0.00 -0.07 -0.03 -0.01 13 1 -0.06 0.09 -0.14 -0.14 -0.02 0.16 -0.07 -0.25 0.20 14 1 -0.32 -0.40 0.07 0.10 -0.01 -0.01 0.14 0.17 0.06 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.03 16 6 -0.01 0.00 0.00 -0.01 -0.03 -0.02 0.02 -0.01 0.03 17 6 -0.01 0.00 0.00 0.01 -0.03 0.02 0.02 0.01 0.03 18 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.03 19 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 20 1 0.08 -0.04 0.08 0.00 -0.04 0.00 -0.34 0.13 -0.28 21 1 0.08 0.04 0.08 0.00 -0.04 0.00 -0.33 -0.13 -0.27 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8093 902.5514 915.5136 Red. masses -- 8.3291 3.5546 2.5927 Frc consts -- 3.9205 1.7060 1.2804 IR Inten -- 4.6368 135.4336 13.4829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 2 6 0.00 0.00 0.00 0.05 0.06 -0.01 -0.08 -0.10 0.01 3 6 0.03 0.01 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 4 6 0.02 -0.01 0.02 -0.02 -0.01 0.04 0.03 0.03 -0.05 5 1 0.06 0.02 0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 6 1 0.06 -0.01 0.04 0.01 0.07 -0.09 -0.09 -0.11 0.11 7 1 -0.16 0.04 -0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 8 1 -0.17 -0.05 -0.08 -0.01 -0.12 0.12 -0.02 0.20 -0.21 9 6 -0.04 0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 10 1 -0.01 -0.03 0.01 -0.01 -0.12 0.06 0.14 0.21 -0.14 11 1 -0.01 0.08 0.00 -0.14 -0.10 0.13 0.18 0.16 -0.14 12 6 -0.03 -0.01 0.00 0.07 -0.02 -0.02 -0.11 0.03 0.07 13 1 0.00 -0.08 -0.01 0.14 -0.10 -0.13 -0.18 0.16 0.14 14 1 -0.01 0.02 0.01 0.02 -0.12 -0.06 -0.14 0.21 0.14 15 6 -0.01 -0.08 0.04 0.04 -0.11 -0.04 -0.01 -0.05 0.02 16 6 0.31 -0.03 -0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 17 6 0.31 0.04 -0.28 0.00 0.02 0.03 -0.06 0.01 0.01 18 6 -0.01 0.08 0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 19 8 -0.33 0.01 0.29 0.00 0.33 0.00 0.00 0.17 0.00 20 1 0.31 -0.15 -0.21 0.48 -0.02 0.25 -0.18 0.20 -0.29 21 1 0.28 0.14 -0.23 -0.49 -0.03 -0.25 0.18 0.19 0.29 22 8 -0.07 -0.09 0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 23 8 -0.07 0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 28 29 30 A A A Frequencies -- 939.0625 983.5264 989.0693 Red. masses -- 1.4662 1.7894 1.2804 Frc consts -- 0.7618 1.0198 0.7380 IR Inten -- 0.3168 5.7393 4.2148 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.01 0.00 -0.09 0.00 -0.07 -0.02 -0.01 2 6 -0.03 -0.08 0.01 0.00 -0.09 0.00 -0.07 0.02 -0.01 3 6 0.01 0.03 0.00 0.13 0.04 -0.02 0.06 0.03 0.00 4 6 -0.01 0.03 0.00 -0.14 0.04 0.02 0.05 -0.03 0.00 5 1 0.24 -0.05 0.01 0.05 -0.09 -0.04 0.35 0.07 0.41 6 1 -0.24 -0.05 -0.01 -0.06 -0.08 0.02 0.35 -0.07 0.41 7 1 0.04 0.09 0.06 -0.50 0.12 -0.37 -0.28 0.11 -0.16 8 1 -0.04 0.09 -0.06 0.51 0.12 0.37 -0.26 -0.10 -0.15 9 6 0.02 0.03 -0.05 -0.07 0.04 0.02 0.01 -0.04 0.00 10 1 0.20 0.12 -0.10 0.04 0.04 0.01 -0.01 0.01 -0.02 11 1 0.01 0.11 0.04 -0.09 0.07 0.08 -0.04 -0.17 0.01 12 6 -0.02 0.03 0.05 0.07 0.03 -0.02 0.02 0.04 0.00 13 1 -0.01 0.11 -0.04 0.09 0.06 -0.08 -0.04 0.17 0.01 14 1 -0.20 0.12 0.10 -0.04 0.04 -0.01 -0.01 -0.01 -0.02 15 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.07 0.00 -0.01 0.02 0.00 0.02 -0.02 -0.02 -0.01 17 6 0.06 0.01 0.01 -0.02 0.00 -0.02 -0.02 0.02 -0.01 18 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 20 1 0.38 -0.19 0.38 -0.10 0.06 -0.09 0.03 -0.18 0.14 21 1 -0.39 -0.19 -0.38 0.10 0.06 0.09 0.04 0.18 0.15 22 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.5176 1029.1391 1053.1644 Red. masses -- 1.6588 2.6718 1.8115 Frc consts -- 1.0258 1.6673 1.1838 IR Inten -- 1.6976 2.4595 7.8418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.02 -0.05 0.13 -0.04 0.08 -0.02 0.05 2 6 0.04 -0.07 0.02 -0.05 -0.13 -0.04 -0.08 -0.02 -0.05 3 6 0.00 0.05 -0.10 -0.01 -0.10 0.13 0.05 0.00 -0.03 4 6 0.00 0.05 0.10 -0.01 0.10 0.13 -0.05 0.00 0.03 5 1 0.44 0.02 0.27 0.24 0.17 -0.24 -0.21 -0.07 -0.16 6 1 -0.43 0.02 -0.26 0.25 -0.17 -0.23 0.21 -0.07 0.16 7 1 0.37 -0.05 0.07 -0.23 -0.06 0.04 -0.02 0.00 -0.07 8 1 -0.37 -0.05 -0.07 -0.23 0.06 0.04 0.02 0.01 0.07 9 6 -0.04 0.03 0.08 0.04 0.15 -0.05 0.07 0.01 0.13 10 1 -0.16 0.02 0.10 0.21 0.31 -0.13 -0.35 0.13 0.11 11 1 0.02 0.03 -0.07 0.04 0.17 -0.03 0.22 -0.07 -0.32 12 6 0.04 0.03 -0.08 0.04 -0.15 -0.05 -0.07 0.01 -0.13 13 1 -0.02 0.03 0.07 0.04 -0.17 -0.03 -0.22 -0.07 0.32 14 1 0.16 0.02 -0.10 0.21 -0.31 -0.13 0.35 0.13 -0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 16 6 0.03 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.05 17 6 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.05 18 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.10 0.04 -0.10 0.01 -0.15 0.11 0.26 -0.01 0.10 21 1 0.10 0.05 0.11 0.01 0.15 0.11 -0.26 -0.02 -0.10 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 34 35 36 A A A Frequencies -- 1062.9776 1083.8901 1114.6125 Red. masses -- 1.2494 2.4703 1.7505 Frc consts -- 0.8318 1.7099 1.2814 IR Inten -- 6.4252 35.4303 0.7831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.01 0.07 2 6 -0.04 0.00 0.00 0.03 0.00 0.02 -0.04 0.01 0.07 3 6 0.01 -0.02 0.01 -0.01 0.00 0.01 0.01 0.10 -0.05 4 6 0.01 0.02 0.01 0.01 0.00 -0.01 0.01 -0.10 -0.05 5 1 0.12 0.03 0.09 0.05 0.02 0.04 -0.26 -0.03 0.24 6 1 0.12 -0.03 0.08 -0.06 0.02 -0.04 -0.26 0.03 0.24 7 1 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 -0.03 0.44 0.14 8 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 -0.03 -0.44 0.15 9 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 0.04 0.11 -0.03 10 1 0.04 0.06 -0.04 0.10 -0.04 -0.03 0.11 0.16 -0.05 11 1 -0.03 -0.08 0.01 -0.07 0.02 0.08 0.10 0.26 -0.06 12 6 0.01 -0.01 -0.01 0.04 0.00 0.03 0.04 -0.11 -0.03 13 1 -0.03 0.08 0.00 0.07 0.02 -0.08 0.10 -0.27 -0.06 14 1 0.03 -0.07 -0.03 -0.10 -0.04 0.03 0.11 -0.16 -0.05 15 6 0.03 -0.01 -0.01 -0.11 0.09 0.13 0.00 0.00 0.00 16 6 -0.03 0.07 0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 17 6 -0.03 -0.07 0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 18 6 0.03 0.01 -0.01 0.11 0.09 -0.13 0.00 0.00 0.00 19 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 20 1 0.31 0.56 -0.21 0.53 0.28 -0.18 0.00 0.02 -0.01 21 1 0.31 -0.56 -0.21 -0.54 0.28 0.19 0.00 -0.02 -0.01 22 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0416 1192.4352 1236.3835 Red. masses -- 1.1899 1.0423 1.1245 Frc consts -- 0.9878 0.8732 1.0128 IR Inten -- 1.0533 2.0887 19.1301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.06 0.00 0.00 -0.02 -0.04 0.01 -0.03 2 6 0.03 -0.04 -0.06 0.00 0.00 -0.02 -0.04 -0.01 -0.03 3 6 -0.01 0.04 0.03 -0.01 0.02 0.01 0.01 -0.02 0.00 4 6 0.01 0.04 -0.03 -0.01 -0.02 0.01 0.01 0.02 0.00 5 1 -0.28 -0.05 0.47 0.24 0.02 -0.31 0.02 0.03 0.12 6 1 0.28 -0.05 -0.46 0.25 -0.02 -0.32 0.02 -0.03 0.12 7 1 -0.07 0.35 0.21 -0.08 0.41 0.23 0.02 -0.18 -0.10 8 1 0.07 0.36 -0.21 -0.08 -0.40 0.23 0.02 0.18 -0.10 9 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.04 10 1 -0.03 -0.05 0.03 -0.15 -0.27 0.12 -0.18 -0.23 0.14 11 1 -0.04 -0.11 0.01 0.03 0.00 -0.03 0.29 0.43 -0.24 12 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.02 0.00 0.04 13 1 0.04 -0.11 -0.01 0.03 0.00 -0.03 0.29 -0.43 -0.24 14 1 0.03 -0.06 -0.03 -0.15 0.27 0.12 -0.18 0.23 0.14 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 16 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.03 -0.01 0.03 0.06 0.02 0.01 0.08 0.04 0.00 21 1 -0.03 -0.01 -0.03 0.06 -0.02 0.01 0.08 -0.04 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.8257 1291.2203 1318.7224 Red. masses -- 7.5803 1.0895 1.9935 Frc consts -- 7.1675 1.0703 2.0426 IR Inten -- 254.1326 1.4055 3.5715 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.00 0.02 -0.07 0.02 0.08 2 6 0.01 -0.01 -0.03 -0.02 0.00 -0.02 -0.07 -0.02 0.08 3 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.03 -0.06 -0.06 4 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.03 0.06 -0.06 5 1 -0.03 0.01 0.08 -0.03 -0.01 0.02 -0.03 0.01 -0.03 6 1 -0.03 -0.01 0.08 0.03 -0.01 -0.02 -0.03 -0.01 -0.03 7 1 0.02 -0.09 -0.04 0.01 0.03 0.02 0.05 -0.15 -0.12 8 1 0.02 0.09 -0.04 -0.01 0.03 -0.02 0.05 0.15 -0.12 9 6 0.00 -0.01 0.02 -0.04 -0.01 -0.04 0.06 0.12 -0.04 10 1 -0.03 -0.02 0.03 -0.11 -0.42 0.13 -0.24 -0.42 0.20 11 1 0.11 0.18 -0.09 0.18 0.48 -0.13 -0.16 -0.29 0.13 12 6 0.00 0.01 0.02 0.04 -0.01 0.04 0.06 -0.13 -0.04 13 1 0.11 -0.18 -0.09 -0.18 0.49 0.12 -0.16 0.28 0.13 14 1 -0.03 0.03 0.03 0.11 -0.42 -0.12 -0.24 0.42 0.19 15 6 0.31 -0.18 -0.28 0.00 0.00 0.00 0.01 -0.01 -0.02 16 6 -0.14 -0.07 0.10 0.00 0.00 -0.01 0.02 0.04 0.01 17 6 -0.14 0.07 0.10 0.00 0.00 0.01 0.02 -0.04 0.01 18 6 0.31 0.18 -0.28 0.00 0.00 0.00 0.01 0.01 -0.02 19 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.20 -0.24 0.22 0.00 -0.04 0.03 -0.13 -0.06 0.02 21 1 -0.20 0.24 0.22 0.00 -0.04 -0.03 -0.13 0.06 0.02 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1340.4427 1371.6056 1407.2626 Red. masses -- 1.8409 1.3196 1.5852 Frc consts -- 1.9488 1.4627 1.8496 IR Inten -- 0.5856 0.4844 2.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.01 -0.03 -0.07 0.04 0.08 2 6 -0.01 0.00 0.00 -0.02 0.01 0.03 0.07 0.04 -0.08 3 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 -0.06 -0.01 4 6 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 -0.06 0.01 5 1 -0.01 0.00 0.00 -0.18 0.01 0.27 0.18 0.05 -0.32 6 1 0.01 0.00 0.00 0.18 0.00 -0.27 -0.18 0.05 0.31 7 1 0.01 -0.01 -0.01 0.04 -0.24 -0.13 -0.06 0.39 0.25 8 1 -0.01 -0.01 0.01 -0.04 -0.24 0.13 0.07 0.39 -0.25 9 6 0.01 0.01 -0.01 -0.05 -0.08 0.04 -0.07 -0.05 0.06 10 1 -0.03 -0.08 0.03 0.19 0.35 -0.15 0.12 0.24 -0.06 11 1 0.01 0.01 -0.01 0.15 0.29 -0.11 0.08 0.19 -0.09 12 6 -0.01 0.01 0.01 0.05 -0.08 -0.04 0.07 -0.05 -0.06 13 1 -0.02 0.02 0.01 -0.15 0.29 0.11 -0.08 0.19 0.09 14 1 0.03 -0.08 -0.03 -0.19 0.35 0.15 -0.12 0.24 0.06 15 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.12 -0.07 0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 17 6 0.12 -0.07 -0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 18 6 -0.04 -0.02 0.02 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 0.26 0.58 -0.22 0.00 0.02 -0.01 0.02 0.03 -0.01 21 1 -0.26 0.58 0.23 0.00 0.02 0.01 -0.02 0.03 0.01 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.5374 1482.4237 1516.1389 Red. masses -- 3.0437 1.9552 1.1120 Frc consts -- 3.7007 2.5316 1.5060 IR Inten -- 26.1749 3.3228 3.4168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 -0.01 0.02 2 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 -0.01 -0.02 3 6 0.01 -0.07 -0.04 0.02 0.08 -0.05 -0.01 0.01 0.03 4 6 0.01 0.07 -0.04 0.02 -0.08 -0.05 0.01 0.01 -0.03 5 1 0.22 -0.03 -0.14 0.27 -0.01 -0.46 0.02 -0.01 -0.03 6 1 0.22 0.03 -0.14 0.27 0.00 -0.46 -0.02 -0.01 0.03 7 1 0.01 0.10 0.07 0.08 -0.21 -0.23 0.01 -0.07 -0.02 8 1 0.01 -0.09 0.06 0.08 0.21 -0.23 -0.01 -0.07 0.02 9 6 0.00 -0.07 0.00 0.01 -0.04 -0.01 -0.03 0.04 0.03 10 1 0.09 0.22 -0.12 0.12 0.14 -0.10 0.44 -0.22 0.07 11 1 0.14 0.24 -0.06 0.08 0.10 -0.05 0.07 -0.24 -0.42 12 6 0.00 0.07 0.00 0.01 0.04 -0.02 0.03 0.04 -0.03 13 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 -0.07 -0.23 0.43 14 1 0.09 -0.22 -0.11 0.12 -0.14 -0.10 -0.45 -0.22 -0.07 15 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 17 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 18 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 -0.01 0.00 0.00 21 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 0.01 0.00 0.00 22 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5582 1558.4315 1589.3399 Red. masses -- 1.3464 2.6274 3.3557 Frc consts -- 1.8706 3.7597 4.9942 IR Inten -- 7.8750 3.2460 9.4245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.03 0.08 -0.05 -0.09 -0.08 0.19 2 6 0.00 -0.02 -0.02 0.03 -0.08 -0.05 0.09 -0.08 -0.19 3 6 0.00 0.08 0.03 -0.01 0.21 0.07 -0.08 0.11 0.20 4 6 0.00 -0.08 0.03 -0.02 -0.21 0.07 0.08 0.11 -0.20 5 1 -0.01 0.02 -0.03 0.01 0.08 -0.08 0.17 -0.09 -0.23 6 1 -0.01 -0.02 -0.03 0.01 -0.08 -0.08 -0.17 -0.09 0.23 7 1 0.02 -0.08 -0.07 0.03 -0.21 -0.19 0.00 -0.44 -0.11 8 1 0.02 0.08 -0.07 0.03 0.21 -0.19 0.00 -0.44 0.11 9 6 -0.04 0.04 0.03 0.03 0.01 -0.02 -0.01 0.00 0.02 10 1 0.42 -0.23 0.08 -0.42 0.07 0.00 -0.25 0.02 0.04 11 1 0.05 -0.25 -0.41 -0.10 0.10 0.35 -0.04 0.08 0.15 12 6 -0.04 -0.04 0.03 0.03 -0.01 -0.02 0.01 0.00 -0.02 13 1 0.05 0.25 -0.41 -0.10 -0.10 0.35 0.04 0.08 -0.15 14 1 0.42 0.23 0.08 -0.41 -0.07 0.00 0.25 0.02 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.05 0.00 0.00 0.11 -0.01 -0.01 0.00 0.00 17 6 0.00 -0.05 0.00 0.00 -0.11 -0.01 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.05 -0.02 0.05 -0.03 -0.03 0.10 0.03 0.00 0.02 21 1 -0.05 0.02 0.05 -0.03 0.03 0.10 -0.03 0.00 -0.02 22 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.9429 1913.4484 3034.4908 Red. masses -- 12.7588 12.5316 1.0700 Frc consts -- 25.8375 27.0328 5.8053 IR Inten -- 570.1571 271.3319 16.8895 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.04 0.00 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 6 1 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 0.01 0.00 7 1 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 10 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.18 11 1 0.01 0.01 0.00 0.01 0.02 0.00 0.59 -0.21 0.25 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 13 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.59 -0.21 -0.25 14 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 0.18 15 6 0.25 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 16 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 17 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 18 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 20 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 21 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 22 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 23 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6312 3076.1270 3095.3833 Red. masses -- 1.0664 1.0948 1.0977 Frc consts -- 5.8474 6.1037 6.1967 IR Inten -- 35.9147 9.0082 30.8996 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 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 6 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.03 0.00 -0.02 -0.02 -0.06 -0.02 -0.01 -0.06 10 1 -0.03 -0.09 -0.25 0.05 0.24 0.64 0.05 0.23 0.61 11 1 0.57 -0.20 0.25 0.16 -0.06 0.06 0.23 -0.09 0.08 12 6 -0.04 -0.03 0.00 0.02 -0.01 0.06 -0.02 0.01 -0.06 13 1 0.57 0.20 0.25 -0.16 -0.06 -0.05 0.23 0.09 0.08 14 1 -0.03 0.09 -0.25 -0.05 0.24 -0.63 0.05 -0.23 0.61 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 -- 3185.4449 3189.8660 3200.6537 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4927 6.5264 6.5929 IR Inten -- 1.6277 1.0586 10.2175 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.01 -0.04 0.01 2 6 -0.01 -0.04 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.00 3 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.04 4 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.04 5 1 -0.08 0.54 -0.04 0.09 -0.63 0.04 -0.06 0.44 -0.03 6 1 0.08 0.52 0.03 0.10 0.65 0.04 0.07 0.45 0.03 7 1 -0.21 -0.22 0.33 -0.13 -0.14 0.21 0.25 0.26 -0.39 8 1 0.21 -0.23 -0.34 -0.12 0.13 0.19 -0.25 0.27 0.40 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 15 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 0.00 -0.01 -0.01 0.01 -0.01 -0.01 21 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -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 -- 3212.0915 3250.8861 3265.2813 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6698 6.7835 6.9033 IR Inten -- 5.6645 0.8542 0.6162 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 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 6 1 -0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 7 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.30 0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 15 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 -0.03 -0.04 -0.02 0.04 0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 -0.02 -0.04 0.04 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 0.00 0.00 0.00 -0.25 0.40 0.49 0.26 -0.43 -0.52 21 1 0.00 0.00 0.00 0.26 0.43 -0.52 0.24 0.41 -0.49 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 -- 1474.386412126.775462788.65085 X 0.99985 -0.00007 -0.01725 Y 0.00007 1.00000 -0.00006 Z 0.01725 0.00006 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04073 0.03106 Rotational constants (GHZ): 1.22406 0.84858 0.64717 1 imaginary frequencies ignored. Zero-point vibrational energy 475907.5 (Joules/Mol) 113.74463 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.79 170.70 181.98 236.91 252.66 (Kelvin) 300.46 349.05 525.74 588.51 597.30 773.58 794.67 853.49 864.20 899.58 1032.72 1051.59 1074.92 1093.17 1171.79 1206.66 1219.40 1242.73 1285.99 1298.57 1317.22 1351.10 1415.07 1423.05 1474.05 1480.70 1515.27 1529.39 1559.47 1603.68 1707.89 1715.65 1778.88 1822.68 1857.78 1897.34 1928.60 1973.43 2024.73 2066.85 2132.87 2181.38 2209.32 2242.23 2286.70 2667.41 2753.02 4365.95 4389.17 4425.86 4453.56 4583.14 4589.50 4605.02 4621.48 4677.29 4698.01 Zero-point correction= 0.181264 (Hartree/Particle) Thermal correction to Energy= 0.191614 Thermal correction to Enthalpy= 0.192559 Thermal correction to Gibbs Free Energy= 0.145083 Sum of electronic and zero-point Energies= -612.502131 Sum of electronic and thermal Energies= -612.491780 Sum of electronic and thermal Enthalpies= -612.490836 Sum of electronic and thermal Free Energies= -612.538312 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.240 40.804 99.922 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.548 Vibrational 118.462 34.842 27.936 Vibration 1 0.597 1.974 4.470 Vibration 2 0.609 1.934 3.122 Vibration 3 0.611 1.927 2.999 Vibration 4 0.623 1.886 2.496 Vibration 5 0.628 1.872 2.375 Vibration 6 0.642 1.827 2.054 Vibration 7 0.659 1.775 1.784 Vibration 8 0.739 1.543 1.099 Vibration 9 0.773 1.451 0.930 Vibration 10 0.779 1.437 0.909 Vibration 11 0.893 1.167 0.570 Vibration 12 0.908 1.135 0.539 Vibration 13 0.951 1.046 0.461 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.184822D-66 -66.733247 -153.658980 Total V=0 0.438576D+17 16.642045 38.319724 Vib (Bot) 0.186951D-80 -80.728273 -185.883717 Vib (Bot) 1 0.346350D+01 0.539515 1.242279 Vib (Bot) 2 0.172305D+01 0.236297 0.544093 Vib (Bot) 3 0.161323D+01 0.207696 0.478239 Vib (Bot) 4 0.122596D+01 0.088478 0.203727 Vib (Bot) 5 0.114546D+01 0.058981 0.135808 Vib (Bot) 6 0.951528D+00 -0.021579 -0.049686 Vib (Bot) 7 0.807275D+00 -0.092979 -0.214091 Vib (Bot) 8 0.499791D+00 -0.301211 -0.693565 Vib (Bot) 9 0.432851D+00 -0.363661 -0.837361 Vib (Bot) 10 0.424528D+00 -0.372094 -0.856778 Vib (Bot) 11 0.295321D+00 -0.529706 -1.219693 Vib (Bot) 12 0.283496D+00 -0.547453 -1.260556 Vib (Bot) 13 0.253473D+00 -0.596067 -1.372496 Vib (Bot) 14 0.248430D+00 -0.604795 -1.392593 Vib (V=0) 0.443628D+03 2.647019 6.094986 Vib (V=0) 1 0.399940D+01 0.601995 1.386145 Vib (V=0) 2 0.229413D+01 0.360617 0.830352 Vib (V=0) 3 0.218894D+01 0.340234 0.783417 Vib (V=0) 4 0.182400D+01 0.261026 0.601034 Vib (V=0) 5 0.174983D+01 0.242997 0.559521 Vib (V=0) 6 0.157490D+01 0.197252 0.454190 Vib (V=0) 7 0.144957D+01 0.161241 0.371270 Vib (V=0) 8 0.120696D+01 0.081693 0.188104 Vib (V=0) 9 0.116133D+01 0.064956 0.149568 Vib (V=0) 10 0.115591D+01 0.062926 0.144892 Vib (V=0) 11 0.108070D+01 0.033706 0.077611 Vib (V=0) 12 0.107478D+01 0.031319 0.072114 Vib (V=0) 13 0.106058D+01 0.025543 0.058815 Vib (V=0) 14 0.105832D+01 0.024616 0.056680 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105855D+07 6.024710 13.872407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111904 -0.000000174 -0.000048805 2 6 -0.000003348 0.000041467 -0.000023708 3 6 -0.000062163 -0.000012915 0.000034125 4 6 -0.000061739 -0.000038525 0.000077951 5 1 -0.000035627 0.000000972 -0.000004157 6 1 -0.000024312 0.000000107 -0.000015646 7 1 0.000000023 0.000001385 -0.000005057 8 1 -0.000008537 -0.000002085 0.000001975 9 6 -0.000017458 0.000012617 -0.000023327 10 1 -0.000027101 -0.000003340 0.000012423 11 1 0.000001590 0.000001336 -0.000004757 12 6 -0.000028407 0.000010002 -0.000008054 13 1 0.000001439 0.000000606 -0.000009851 14 1 0.000012473 -0.000001438 -0.000005628 15 6 0.000003359 0.000021527 -0.000057903 16 6 -0.000145600 0.000021768 0.000132575 17 6 0.000076149 0.000003542 0.000008550 18 6 -0.000038794 0.000039155 -0.000021413 19 8 -0.000006362 -0.000012819 -0.000005017 20 1 0.000143722 -0.000059176 -0.000013519 21 1 0.000022255 -0.000015455 -0.000009296 22 8 0.000067232 -0.000029968 -0.000011722 23 8 0.000019302 0.000021412 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145600 RMS 0.000042294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072216 RMS 0.000020381 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 --- -0.02224 0.00109 0.00242 0.00556 0.00926 Eigenvalues --- 0.01013 0.01215 0.01371 0.01500 0.01668 Eigenvalues --- 0.01740 0.01919 0.02061 0.02488 0.02625 Eigenvalues --- 0.02818 0.03371 0.03541 0.03868 0.04108 Eigenvalues --- 0.04215 0.04325 0.04359 0.04662 0.05176 Eigenvalues --- 0.05671 0.05829 0.06264 0.07140 0.07426 Eigenvalues --- 0.08837 0.09352 0.11541 0.11705 0.11952 Eigenvalues --- 0.13486 0.13569 0.16038 0.17911 0.22133 Eigenvalues --- 0.23084 0.24190 0.25669 0.26265 0.27304 Eigenvalues --- 0.29103 0.30443 0.32656 0.33000 0.33582 Eigenvalues --- 0.33835 0.33988 0.35720 0.35912 0.35946 Eigenvalues --- 0.36078 0.36179 0.37355 0.40670 0.42012 Eigenvalues --- 0.43905 0.90878 0.91785 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D81 D79 1 -0.56256 -0.52188 0.14435 0.14418 -0.14295 D27 D33 D7 D4 D28 1 -0.14137 0.13894 -0.13230 0.13055 -0.13033 Angle between quadratic step and forces= 64.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243019 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62920 0.00006 0.00000 -0.00013 -0.00013 2.62908 R2 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R3 2.86309 0.00002 0.00000 -0.00001 -0.00001 2.86308 R4 4.28246 0.00003 0.00000 0.00396 0.00396 4.28642 R5 2.62916 0.00001 0.00000 -0.00008 -0.00008 2.62908 R6 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R7 2.86299 -0.00001 0.00000 0.00009 0.00009 2.86308 R8 4.28673 0.00007 0.00000 -0.00010 -0.00010 4.28663 R9 2.65123 -0.00002 0.00000 0.00019 0.00019 2.65142 R10 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R11 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R12 2.06950 -0.00001 0.00000 -0.00003 -0.00003 2.06947 R13 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R14 2.94469 -0.00001 0.00000 -0.00006 -0.00006 2.94462 R15 4.42800 0.00004 0.00000 0.00833 0.00833 4.43633 R16 2.07494 0.00000 0.00000 0.00001 0.00001 2.07495 R17 2.06949 0.00000 0.00000 -0.00002 -0.00002 2.06947 R18 2.79557 -0.00001 0.00000 0.00027 0.00027 2.79584 R19 2.64595 0.00001 0.00000 -0.00024 -0.00024 2.64571 R20 2.27091 0.00004 0.00000 0.00004 0.00004 2.27094 R21 2.63436 0.00003 0.00000 -0.00012 -0.00012 2.63424 R22 2.04391 0.00002 0.00000 0.00013 0.00014 2.04405 R23 2.79623 -0.00003 0.00000 -0.00037 -0.00037 2.79586 R24 2.04408 0.00000 0.00000 -0.00003 -0.00003 2.04405 R25 2.64539 0.00001 0.00000 0.00029 0.00029 2.64569 R26 2.27093 0.00002 0.00000 0.00001 0.00001 2.27094 A1 2.07615 0.00002 0.00000 0.00021 0.00021 2.07636 A2 2.08747 -0.00001 0.00000 -0.00005 -0.00005 2.08743 A3 1.72721 0.00004 0.00000 0.00042 0.00042 1.72763 A4 2.03558 -0.00002 0.00000 -0.00011 -0.00011 2.03547 A5 1.72130 0.00000 0.00000 0.00030 0.00030 1.72160 A6 1.64694 -0.00001 0.00000 -0.00086 -0.00086 1.64608 A7 2.07627 0.00000 0.00000 0.00009 0.00009 2.07636 A8 2.08744 0.00001 0.00000 0.00003 0.00003 2.08747 A9 1.72799 0.00003 0.00000 -0.00038 -0.00038 1.72761 A10 2.03587 -0.00001 0.00000 -0.00041 -0.00040 2.03547 A11 1.72146 0.00000 0.00000 0.00016 0.00016 1.72162 A12 1.64510 -0.00001 0.00000 0.00089 0.00088 1.64598 A13 2.06842 0.00000 0.00000 -0.00005 -0.00005 2.06837 A14 2.09603 0.00000 0.00000 -0.00001 -0.00001 2.09603 A15 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09054 A16 2.06827 -0.00002 0.00000 0.00008 0.00008 2.06836 A17 2.09600 0.00001 0.00000 0.00004 0.00004 2.09604 A18 2.09063 0.00001 0.00000 -0.00010 -0.00010 2.09053 A19 1.92914 -0.00001 0.00000 0.00006 0.00006 1.92921 A20 1.86770 0.00000 0.00000 -0.00028 -0.00028 1.86743 A21 1.96808 0.00000 0.00000 0.00016 0.00016 1.96825 A22 1.84477 0.00000 0.00000 -0.00012 -0.00012 1.84465 A23 1.94065 0.00001 0.00000 0.00018 0.00017 1.94082 A24 1.90776 0.00000 0.00000 -0.00004 -0.00004 1.90772 A25 1.75944 0.00002 0.00000 -0.00022 -0.00022 1.75922 A26 1.96835 0.00000 0.00000 -0.00009 -0.00009 1.96826 A27 1.86743 0.00000 0.00000 -0.00003 -0.00002 1.86740 A28 1.92916 -0.00001 0.00000 0.00006 0.00006 1.92923 A29 1.90769 0.00000 0.00000 0.00003 0.00003 1.90772 A30 1.94081 0.00000 0.00000 0.00001 0.00001 1.94081 A31 1.84463 0.00000 0.00000 0.00002 0.00002 1.84466 A32 1.87496 -0.00001 0.00000 0.00018 0.00019 1.87515 A33 2.28266 0.00002 0.00000 -0.00024 -0.00024 2.28242 A34 2.12553 -0.00001 0.00000 0.00007 0.00007 2.12559 A35 1.70482 0.00007 0.00000 0.00338 0.00339 1.70820 A36 1.86975 -0.00001 0.00000 0.00021 0.00021 1.86996 A37 1.56599 0.00000 0.00000 0.00053 0.00054 1.56653 A38 1.87664 -0.00001 0.00000 -0.00046 -0.00046 1.87618 A39 2.09634 -0.00003 0.00000 -0.00161 -0.00161 2.09473 A40 2.21070 0.00001 0.00000 0.00018 0.00018 2.21088 A41 1.87041 -0.00001 0.00000 -0.00040 -0.00041 1.87000 A42 1.70968 0.00002 0.00000 -0.00148 -0.00148 1.70820 A43 1.56626 0.00000 0.00000 0.00026 0.00026 1.56652 A44 1.87572 0.00002 0.00000 0.00046 0.00046 1.87617 A45 2.21078 0.00000 0.00000 0.00008 0.00008 2.21086 A46 2.09457 -0.00002 0.00000 0.00017 0.00017 2.09473 A47 1.87532 -0.00002 0.00000 -0.00017 -0.00017 1.87515 A48 2.28219 0.00001 0.00000 0.00022 0.00022 2.28241 A49 2.12564 0.00001 0.00000 -0.00004 -0.00004 2.12560 A50 1.90750 0.00002 0.00000 -0.00014 -0.00014 1.90737 A51 1.80515 -0.00002 0.00000 -0.00349 -0.00349 1.80166 D1 -2.96654 -0.00002 0.00000 -0.00008 -0.00008 -2.96662 D2 -0.07866 -0.00002 0.00000 0.00001 0.00001 -0.07865 D3 0.61795 0.00002 0.00000 -0.00017 -0.00017 0.61778 D4 -2.77735 0.00001 0.00000 -0.00008 -0.00008 -2.77743 D5 -1.13197 0.00001 0.00000 0.00060 0.00060 -1.13137 D6 1.75591 0.00000 0.00000 0.00069 0.00069 1.75660 D7 -0.58417 -0.00002 0.00000 -0.00071 -0.00071 -0.58489 D8 1.51396 -0.00002 0.00000 -0.00075 -0.00075 1.51321 D9 -2.76891 -0.00002 0.00000 -0.00070 -0.00070 -2.76961 D10 2.99031 0.00001 0.00000 -0.00089 -0.00089 2.98942 D11 -1.19474 0.00001 0.00000 -0.00092 -0.00092 -1.19567 D12 0.80558 0.00001 0.00000 -0.00088 -0.00088 0.80470 D13 1.21155 0.00002 0.00000 -0.00075 -0.00075 1.21079 D14 -2.97351 0.00002 0.00000 -0.00079 -0.00079 -2.97430 D15 -0.97319 0.00002 0.00000 -0.00074 -0.00074 -0.97393 D16 0.98705 -0.00002 0.00000 -0.00395 -0.00395 0.98310 D17 -0.95250 -0.00004 0.00000 -0.00376 -0.00376 -0.95626 D18 -3.05196 -0.00002 0.00000 -0.00386 -0.00386 -3.05582 D19 3.10425 0.00001 0.00000 -0.00353 -0.00353 3.10072 D20 1.16470 -0.00002 0.00000 -0.00334 -0.00335 1.16136 D21 -0.93476 0.00001 0.00000 -0.00344 -0.00344 -0.93820 D22 -1.12310 -0.00001 0.00000 -0.00378 -0.00378 -1.12688 D23 -3.06265 -0.00004 0.00000 -0.00359 -0.00360 -3.06624 D24 1.12108 -0.00001 0.00000 -0.00369 -0.00369 1.11738 D25 2.96574 0.00001 0.00000 0.00081 0.00081 2.96655 D26 0.07741 0.00001 0.00000 0.00118 0.00118 0.07859 D27 -0.61774 -0.00002 0.00000 0.00000 0.00000 -0.61774 D28 2.77711 -0.00001 0.00000 0.00037 0.00038 2.77748 D29 1.13047 -0.00001 0.00000 0.00083 0.00082 1.13129 D30 -1.75787 0.00000 0.00000 0.00120 0.00120 -1.75667 D31 2.76984 0.00003 0.00000 -0.00047 -0.00047 2.76937 D32 -1.51272 0.00002 0.00000 -0.00073 -0.00073 -1.51345 D33 0.58553 0.00002 0.00000 -0.00087 -0.00087 0.58466 D34 -0.80369 0.00001 0.00000 -0.00114 -0.00114 -0.80483 D35 1.19693 0.00000 0.00000 -0.00140 -0.00140 1.19553 D36 -2.98800 0.00000 0.00000 -0.00154 -0.00154 -2.98954 D37 0.97433 0.00000 0.00000 -0.00056 -0.00056 0.97377 D38 2.97496 -0.00001 0.00000 -0.00082 -0.00083 2.97413 D39 -1.20998 -0.00001 0.00000 -0.00096 -0.00096 -1.21094 D40 0.95940 0.00000 0.00000 -0.00313 -0.00313 0.95627 D41 -0.97911 -0.00001 0.00000 -0.00398 -0.00398 -0.98308 D42 3.06025 -0.00002 0.00000 -0.00443 -0.00443 3.05583 D43 -1.15818 0.00000 0.00000 -0.00316 -0.00316 -1.16135 D44 -3.09669 -0.00001 0.00000 -0.00401 -0.00402 -3.10070 D45 0.94267 -0.00003 0.00000 -0.00446 -0.00446 0.93821 D46 3.06923 0.00001 0.00000 -0.00296 -0.00296 3.06627 D47 1.13073 0.00000 0.00000 -0.00381 -0.00381 1.12691 D48 -1.11310 -0.00001 0.00000 -0.00426 -0.00426 -1.11736 D49 -0.00055 -0.00001 0.00000 0.00057 0.00057 0.00002 D50 -2.88923 0.00000 0.00000 0.00046 0.00046 -2.88877 D51 2.88860 -0.00001 0.00000 0.00021 0.00021 2.88880 D52 -0.00009 -0.00001 0.00000 0.00010 0.00010 0.00001 D53 -0.62765 -0.00001 0.00000 0.00244 0.00244 -0.62521 D54 -2.64268 0.00000 0.00000 0.00280 0.00280 -2.63988 D55 1.57213 -0.00001 0.00000 0.00283 0.00282 1.57496 D56 -0.00099 0.00000 0.00000 0.00114 0.00114 0.00015 D57 -2.07584 0.00000 0.00000 0.00121 0.00121 -2.07463 D58 2.17740 0.00000 0.00000 0.00116 0.00116 2.17857 D59 -2.17904 0.00001 0.00000 0.00080 0.00080 -2.17824 D60 2.02930 0.00000 0.00000 0.00087 0.00087 2.03017 D61 -0.00064 0.00000 0.00000 0.00082 0.00082 0.00018 D62 2.07408 0.00000 0.00000 0.00087 0.00087 2.07495 D63 -0.00076 0.00000 0.00000 0.00094 0.00094 0.00018 D64 -2.03071 0.00000 0.00000 0.00089 0.00089 -2.02982 D65 -0.31643 0.00000 0.00000 -0.00433 -0.00432 -0.32076 D66 -1.83755 0.00001 0.00000 -0.00006 -0.00006 -1.83761 D67 0.09532 0.00003 0.00000 0.00136 0.00136 0.09668 D68 2.80218 -0.00003 0.00000 -0.00240 -0.00239 2.79979 D69 1.29439 0.00003 0.00000 0.00098 0.00098 1.29537 D70 -3.05591 0.00005 0.00000 0.00240 0.00240 -3.05352 D71 -0.34905 0.00000 0.00000 -0.00136 -0.00136 -0.35041 D72 -0.15875 -0.00001 0.00000 -0.00104 -0.00104 -0.15979 D73 2.99143 -0.00003 0.00000 -0.00196 -0.00196 2.98947 D74 -0.00423 0.00001 0.00000 0.00423 0.00423 0.00000 D75 1.81834 0.00004 0.00000 0.00258 0.00258 1.82093 D76 -1.80102 0.00002 0.00000 0.00418 0.00418 -1.79684 D77 -1.82145 -0.00006 0.00000 0.00053 0.00053 -1.82092 D78 0.00112 -0.00003 0.00000 -0.00111 -0.00111 0.00001 D79 2.66495 -0.00005 0.00000 0.00048 0.00048 2.66543 D80 1.79161 0.00001 0.00000 0.00520 0.00520 1.79681 D81 -2.66900 0.00004 0.00000 0.00356 0.00356 -2.66544 D82 -0.00518 0.00002 0.00000 0.00515 0.00515 -0.00003 D83 2.36377 0.00007 0.00000 0.00618 0.00618 2.36995 D84 -1.30221 0.00000 0.00000 0.00134 0.00134 -1.30087 D85 1.83801 0.00003 0.00000 -0.00037 -0.00038 1.83764 D86 -1.29431 -0.00001 0.00000 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D. BERNAL Job cpu time: 0 days 0 hours 31 minutes 21.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 12:59:38 2013.