Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81941/Gau-18013.inp" -scrdir="/home/scan-user-1/run/81941/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18014. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 1-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5538414.cx1b/rwf -------------------------------------------------------------------- # opt=(calcall,qst3) freq am1 scrf=(solvent=water) geom=connectivity -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2201,71=2,72=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1,27=203/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,70=2205,71=2,72=1,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1,27=203/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.61172 0.79254 3.54696 C -1.18512 2.14444 1.10066 C -1.96012 2.30891 2.18552 C -1.57855 1.72242 3.47515 H -0.35171 0.33165 4.49744 H -1.44885 2.60767 0.15235 H -2.87401 2.89635 2.13165 H -2.10914 2.04251 4.36913 C 0.11952 1.3864 1.19977 H 0.38387 0.93604 0.23576 H 0.92447 2.10579 1.42931 C 0.07241 0.30108 2.29118 H 1.08674 -0.05192 2.51151 H -0.47925 -0.57745 1.91433 C 3.87711 -1.64994 -0.93124 C 3.00301 -1.13612 0.16258 C 3.36984 -1.72963 1.30158 C 4.49894 -2.6562 0.99969 O 4.76257 -2.56616 -0.36606 H 2.2253 -0.40584 -0.01914 H 2.9728 -1.61522 2.3018 O 3.88313 -1.37936 -2.09799 O 5.11657 -3.37515 1.73197 Add virtual bond connecting atoms H20 and H10 Dist= 4.33D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06152 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-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061518 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: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.3772310597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6243176. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8346672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 260. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1201 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 259. Iteration 1 A^-1*A deviation from orthogonality is 6.60D-12 for 1387 1355. Error on total polarization charges = -0.00037 SCF Done: E(RAM1) = 0.175478813622 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=7678437. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.72D-01 Max=5.65D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.92D-02 Max=4.09D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.98D-03 Max=1.81D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.88D-03 Max=2.25D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.84D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=6.98D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.17D-06 Max=2.08D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=3.95D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=7.55D-08 Max=1.17D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=1.46D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 155.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57863 -1.47450 -1.40953 -1.39002 -1.21253 Alpha occ. eigenvalues -- -1.17659 -1.13473 -0.97439 -0.89122 -0.85968 Alpha occ. eigenvalues -- -0.83507 -0.78290 -0.67871 -0.66820 -0.66565 Alpha occ. eigenvalues -- -0.64731 -0.63919 -0.59321 -0.58440 -0.57033 Alpha occ. eigenvalues -- -0.53554 -0.53338 -0.52452 -0.51642 -0.50218 Alpha occ. eigenvalues -- -0.47403 -0.46885 -0.45660 -0.43696 -0.43401 Alpha occ. eigenvalues -- -0.42042 -0.40548 -0.38012 -0.32488 Alpha virt. eigenvalues -- -0.07587 -0.01988 0.02813 0.03596 0.05698 Alpha virt. eigenvalues -- 0.06265 0.10203 0.10886 0.11442 0.11731 Alpha virt. eigenvalues -- 0.12055 0.12666 0.12928 0.14037 0.14152 Alpha virt. eigenvalues -- 0.14623 0.15196 0.15533 0.16301 0.16428 Alpha virt. eigenvalues -- 0.16865 0.17076 0.17405 0.17842 0.18541 Alpha virt. eigenvalues -- 0.20445 0.22663 0.23516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.030142 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079891 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113472 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152782 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850282 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861695 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823599 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823833 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.148936 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.894211 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890274 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154087 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.877731 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.891847 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.672855 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.165519 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.232055 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687593 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.309318 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.804843 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.806087 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.356370 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.372580 Mulliken charges: 1 1 C -0.030142 2 C -0.079891 3 C -0.113472 4 C -0.152782 5 H 0.149718 6 H 0.138305 7 H 0.176401 8 H 0.176167 9 C -0.148936 10 H 0.105789 11 H 0.109726 12 C -0.154087 13 H 0.122269 14 H 0.108153 15 C 0.327145 16 C -0.165519 17 C -0.232055 18 C 0.312407 19 O -0.309318 20 H 0.195157 21 H 0.193913 22 O -0.356370 23 O -0.372580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119576 2 C 0.058414 3 C 0.062929 4 C 0.023385 9 C 0.066579 12 C 0.076336 15 C 0.327145 16 C 0.029638 17 C -0.038142 18 C 0.312407 19 O -0.309318 22 O -0.356370 23 O -0.372580 APT charges: 1 1 C 0.708076 2 C -0.028385 3 C -0.146056 4 C -0.502679 5 H -0.001138 6 H 0.095757 7 H 0.256613 8 H 0.226828 9 C -0.076273 10 H 0.067453 11 H 0.076843 12 C -0.296296 13 H 0.107962 14 H 0.082972 15 C 1.259486 16 C -0.243207 17 C -0.385493 18 C 1.275009 19 O -0.955149 20 H 0.226814 21 H 0.272970 22 O -0.948603 23 O -1.073547 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.706938 2 C 0.067373 3 C 0.110556 4 C -0.275850 9 C 0.068023 12 C -0.105363 15 C 1.259486 16 C -0.016394 17 C -0.112523 18 C 1.275009 19 O -0.955149 22 O -0.948603 23 O -1.073547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1052 Y= -1.4755 Z= 1.9553 Tot= 5.6624 N-N= 4.813772310597D+02 E-N=-8.651115458812D+02 KE=-4.719044781857D+01 Exact polarizability: 153.682 -16.262 145.236 45.870 19.039 168.269 Approx polarizability: 83.551 -19.857 93.202 22.035 7.528 105.521 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.087550449 -0.015418456 0.032988131 2 6 -0.089431145 0.004459841 -0.019436842 3 6 -0.029457318 -0.013000411 -0.029945426 4 6 -0.003498391 0.031319686 -0.052192384 5 1 0.012685903 0.008610368 -0.010372595 6 1 0.003753577 -0.010649637 -0.004977039 7 1 0.000802372 -0.008408153 0.003202108 8 1 0.003762471 0.008412038 0.002078921 9 6 0.046657917 0.026842197 0.007392097 10 1 0.001414538 -0.002750818 -0.014021851 11 1 -0.011501128 -0.004556099 0.011224873 12 6 0.055187211 -0.028419411 0.003900474 13 1 -0.010951678 0.005832586 0.012360389 14 1 0.000639050 0.002988436 -0.014165391 15 6 0.053062946 0.049133281 -0.091382825 16 6 0.002660930 0.075985805 0.049859829 17 6 0.015178097 -0.056836883 0.095991673 18 6 -0.019711931 -0.083109564 -0.073148202 19 8 0.030149344 0.004569558 0.035251590 20 1 -0.026606591 -0.018800477 -0.012904002 21 1 -0.026496567 0.012879897 -0.022239255 22 8 0.051042495 -0.063781575 0.064730159 23 8 0.028208346 0.074697791 0.025805567 ------------------------------------------------------------------- Cartesian Forces: Max 0.095991673 RMS 0.038327830 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093135429 RMS 0.021268801 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 --- -0.03891 -0.02130 -0.01436 -0.00987 0.00163 Eigenvalues --- 0.00677 0.01040 0.01086 0.01506 0.01849 Eigenvalues --- 0.02109 0.02398 0.02773 0.02889 0.03262 Eigenvalues --- 0.03398 0.03502 0.03708 0.03756 0.03996 Eigenvalues --- 0.04200 0.04935 0.05116 0.05391 0.05896 Eigenvalues --- 0.06599 0.06721 0.07610 0.08165 0.09347 Eigenvalues --- 0.09932 0.10260 0.12142 0.13195 0.14076 Eigenvalues --- 0.15743 0.16471 0.18102 0.18987 0.22885 Eigenvalues --- 0.25070 0.27894 0.29299 0.29612 0.30656 Eigenvalues --- 0.31983 0.34516 0.35129 0.35594 0.35723 Eigenvalues --- 0.36981 0.37637 0.37839 0.38726 0.38844 Eigenvalues --- 0.39284 0.41325 0.42034 0.54478 0.69013 Eigenvalues --- 0.79358 1.28438 1.319751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.44750 -0.27452 -0.26014 -0.25773 -0.24455 D90 D18 D79 A45 D83 1 -0.24440 -0.24421 0.18752 0.17710 -0.12988 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 -0.06424 -0.02130 2 R2 0.00025 -0.00025 0.00564 -0.03891 3 R3 0.00742 -0.00742 -0.00406 -0.01436 4 R4 -0.50706 0.50706 -0.00764 -0.00987 5 R5 0.00859 -0.00859 -0.00438 0.00163 6 R6 0.00025 -0.00025 0.00704 0.00677 7 R7 -0.01310 0.01310 0.00352 0.01040 8 R8 -0.39808 0.39808 0.00313 0.01086 9 R9 -0.00965 0.00965 0.00422 0.01506 10 R10 -0.00008 0.00008 0.00007 0.01849 11 R11 -0.00008 0.00008 0.00184 0.02109 12 R12 -0.00705 0.00705 -0.01010 0.02398 13 R13 -0.00049 0.00049 -0.00113 0.02773 14 R14 0.01869 -0.01869 0.00448 0.02889 15 R15 -0.37441 0.37441 0.00845 0.03262 16 R16 -0.00011 0.00011 0.00395 0.03398 17 R17 -0.00036 0.00036 -0.00641 0.03502 18 R18 0.00615 -0.00615 0.00430 0.03708 19 R19 0.01094 -0.01094 -0.00658 0.03756 20 R20 -0.00001 0.00001 0.00153 0.03996 21 R21 -0.01521 0.01521 -0.00527 0.04200 22 R22 -0.01030 0.01030 0.01426 0.04935 23 R23 -0.00743 0.00743 -0.00181 0.05116 24 R24 0.00071 -0.00071 -0.00352 0.05391 25 R25 0.00310 -0.00310 -0.00511 0.05896 26 R26 -0.00001 0.00001 -0.01235 0.06599 27 A1 -0.01513 0.01513 -0.00864 0.06721 28 A2 -0.00095 0.00095 0.00612 0.07610 29 A3 -0.04347 0.04347 0.00539 0.08165 30 A4 -0.01260 0.01260 0.01402 0.09347 31 A5 0.01467 -0.01467 -0.00656 0.09932 32 A6 0.06558 -0.06558 -0.00067 0.10260 33 A7 -0.01179 0.01179 0.01734 0.12142 34 A8 -0.00057 0.00057 -0.00104 0.13195 35 A9 -0.04000 0.04000 0.00626 0.14076 36 A10 -0.00810 0.00810 -0.00670 0.15743 37 A11 0.02454 -0.02454 0.00529 0.16471 38 A12 0.03849 -0.03849 0.02610 0.18102 39 A13 -0.00818 0.00818 -0.00618 0.18987 40 A14 0.00294 -0.00294 0.00072 0.22885 41 A15 0.00525 -0.00525 -0.00057 0.25070 42 A16 -0.01009 0.01009 0.01314 0.27894 43 A17 0.00387 -0.00387 -0.01524 0.29299 44 A18 0.00621 -0.00621 -0.02203 0.29612 45 A19 -0.00677 0.00677 0.01146 0.30656 46 A20 -0.00616 0.00616 -0.01385 0.31983 47 A21 0.00083 -0.00083 0.03228 0.34516 48 A22 0.00738 -0.00738 0.00525 0.35129 49 A23 0.00700 -0.00700 -0.00622 0.35594 50 A24 -0.00251 0.00251 -0.00313 0.35723 51 A25 -0.02058 0.02058 -0.00348 0.36981 52 A26 -0.02525 0.02525 0.00860 0.37637 53 A27 0.01043 -0.01043 0.00775 0.37839 54 A28 0.00402 -0.00402 -0.01856 0.38726 55 A29 -0.00401 0.00401 -0.00717 0.38844 56 A30 0.01895 -0.01895 -0.00786 0.39284 57 A31 -0.00339 0.00339 -0.01347 0.41325 58 A32 0.00350 -0.00350 -0.00180 0.42034 59 A33 -0.00173 0.00173 -0.00929 0.54478 60 A34 -0.00178 0.00178 -0.02624 0.69013 61 A35 0.12759 -0.12759 0.07522 0.79358 62 A36 -0.00656 0.00656 0.02274 1.28438 63 A37 -0.03251 0.03251 0.07440 1.31975 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=5.446984694D-02 Lambda=-4.59600893D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.02218669 RMS(Int)= 0.00049585 Iteration 2 RMS(Cart)= 0.00050335 RMS(Int)= 0.00020225 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00020225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85914 -0.05262 0.00000 -0.04056 -0.04039 2.81875 R2 2.06484 0.00859 0.00000 0.00262 0.00262 2.06746 R3 2.93932 -0.03523 0.00000 -0.01941 -0.01938 2.91994 R4 4.68211 0.00914 0.00000 0.18869 0.18868 4.87079 R5 2.85905 -0.01746 0.00000 -0.03383 -0.03380 2.82525 R6 2.06485 0.01058 0.00000 0.00163 0.00163 2.06648 R7 2.93925 -0.03793 0.00000 -0.01423 -0.01417 2.92507 R8 3.87551 0.03928 0.00000 0.17684 0.17677 4.05228 R9 2.53089 0.03233 0.00000 0.01894 0.01918 2.55006 R10 2.05266 0.00740 0.00000 0.00348 0.00348 2.05614 R11 2.05266 0.00664 0.00000 0.00336 0.00336 2.05602 R12 2.07254 0.00876 0.00000 0.00637 0.00639 2.07893 R13 2.06776 0.01629 0.00000 0.00669 0.00669 2.07445 R14 2.94199 -0.02849 0.00000 -0.01349 -0.01343 2.92856 R15 6.87231 -0.00956 0.00000 0.05277 0.05271 6.92502 R16 2.06772 0.01687 0.00000 0.00678 0.00678 2.07450 R17 2.07257 0.01425 0.00000 0.00543 0.00543 2.07800 R18 2.87423 0.02897 0.00000 -0.01026 -0.01017 2.86406 R19 2.62695 0.00420 0.00000 -0.00052 -0.00076 2.62620 R20 2.26309 0.09314 0.00000 0.00730 0.00730 2.27039 R21 2.90885 -0.03499 0.00000 -0.04851 -0.04855 2.86030 R22 2.07089 0.00927 0.00000 0.00426 0.00426 2.07516 R23 2.87427 -0.01809 0.00000 -0.01236 -0.01230 2.86197 R24 2.07087 0.00055 0.00000 -0.00033 -0.00033 2.07054 R25 2.62706 0.00677 0.00000 0.00726 0.00702 2.63408 R26 2.26305 0.08130 0.00000 0.00791 0.00791 2.27096 A1 1.96628 0.00634 0.00000 0.02388 0.02370 1.98998 A2 1.88706 -0.00017 0.00000 0.02161 0.02084 1.90789 A3 2.03141 0.00653 0.00000 -0.01644 -0.01625 2.01517 A4 1.94614 0.00149 0.00000 0.00590 0.00525 1.95139 A5 1.87930 -0.00499 0.00000 -0.00785 -0.00792 1.87137 A6 1.74200 -0.01108 0.00000 -0.03279 -0.03249 1.70950 A7 1.96621 0.00787 0.00000 0.01792 0.01766 1.98387 A8 1.88688 -0.00858 0.00000 0.01941 0.01881 1.90568 A9 2.01861 0.00025 0.00000 -0.01073 -0.01045 2.00816 A10 1.94615 -0.00098 0.00000 0.01064 0.01012 1.95627 A11 1.75364 -0.00108 0.00000 -0.01772 -0.01768 1.73596 A12 1.88986 0.00314 0.00000 -0.02280 -0.02269 1.86717 A13 1.99850 0.00090 0.00000 0.00985 0.00965 2.00815 A14 2.11893 -0.00572 0.00000 -0.00093 -0.00083 2.11810 A15 2.16575 0.00483 0.00000 -0.00891 -0.00882 2.15694 A16 1.99852 -0.00631 0.00000 0.00722 0.00715 2.00567 A17 2.11894 -0.00266 0.00000 0.00198 0.00200 2.12094 A18 2.16572 0.00896 0.00000 -0.00918 -0.00916 2.15657 A19 1.91130 -0.00018 0.00000 0.00533 0.00546 1.91676 A20 1.90276 -0.00036 0.00000 -0.00295 -0.00289 1.89988 A21 1.91084 0.00088 0.00000 0.00621 0.00602 1.91686 A22 1.86682 -0.00213 0.00000 -0.00173 -0.00179 1.86503 A23 1.93667 0.00121 0.00000 -0.00520 -0.00510 1.93156 A24 1.93472 0.00050 0.00000 -0.00177 -0.00182 1.93289 A25 1.58772 0.00380 0.00000 0.02081 0.02085 1.60857 A26 1.91087 0.01431 0.00000 0.01443 0.01437 1.92524 A27 1.90283 -0.01099 0.00000 -0.00854 -0.00849 1.89434 A28 1.91119 0.00077 0.00000 0.00037 0.00037 1.91156 A29 1.93472 0.00106 0.00000 -0.00174 -0.00184 1.93288 A30 1.93666 -0.00967 0.00000 -0.00627 -0.00613 1.93053 A31 1.86683 0.00407 0.00000 0.00126 0.00123 1.86806 A32 1.91692 0.00857 0.00000 -0.00221 -0.00203 1.91490 A33 2.24506 0.02399 0.00000 0.00856 0.00847 2.25353 A34 2.12120 -0.03253 0.00000 -0.00635 -0.00645 2.11475 A35 1.19942 0.08146 0.00000 -0.02409 -0.02397 1.17545 A36 1.96852 -0.01467 0.00000 -0.00772 -0.00782 1.96070 A37 2.32643 -0.01321 0.00000 -0.01212 -0.01187 2.31456 A38 1.82275 -0.01322 0.00000 0.00936 0.00925 1.83200 A39 1.88389 -0.04816 0.00000 0.01239 0.01198 1.89587 A40 1.97151 0.02258 0.00000 0.01892 0.01873 1.99024 A41 1.63592 0.01392 0.00000 0.00387 0.00383 1.63976 A42 1.07710 0.05311 0.00000 -0.03616 -0.03605 1.04105 A43 2.67530 -0.02003 0.00000 -0.04644 -0.04611 2.62919 A44 1.82266 0.01692 0.00000 0.00561 0.00549 1.82815 A45 1.97148 0.00664 0.00000 0.04291 0.04257 2.01405 A46 1.88388 -0.04964 0.00000 0.01520 0.01440 1.89828 A47 1.91693 0.00857 0.00000 -0.00087 -0.00075 1.91618 A48 2.24501 0.01669 0.00000 0.01515 0.01503 2.26004 A49 2.12123 -0.02516 0.00000 -0.01422 -0.01434 2.10689 A50 1.94520 -0.02097 0.00000 -0.01219 -0.01238 1.93282 A51 0.80128 0.01249 0.00000 -0.00102 -0.00111 0.80017 D1 -3.11811 -0.00526 0.00000 0.00465 0.00489 -3.11322 D2 0.02586 -0.00141 0.00000 -0.00245 -0.00221 0.02364 D3 1.00639 -0.01130 0.00000 -0.03446 -0.03470 0.97169 D4 -2.13283 -0.00745 0.00000 -0.04156 -0.04180 -2.17463 D5 -0.93536 -0.00098 0.00000 0.00095 0.00085 -0.93450 D6 2.20861 0.00287 0.00000 -0.00615 -0.00625 2.20237 D7 -0.95329 -0.00275 0.00000 0.03393 0.03431 -0.91898 D8 1.16598 0.00055 0.00000 0.03540 0.03558 1.20156 D9 -3.08022 -0.00039 0.00000 0.03226 0.03245 -3.04777 D10 -3.12408 -0.01165 0.00000 -0.01534 -0.01516 -3.13924 D11 -1.00481 -0.00835 0.00000 -0.01387 -0.01389 -1.01869 D12 1.03218 -0.00929 0.00000 -0.01702 -0.01702 1.01516 D13 1.17754 -0.00093 0.00000 0.00800 0.00815 1.18569 D14 -2.98638 0.00237 0.00000 0.00947 0.00942 -2.97695 D15 -0.94939 0.00143 0.00000 0.00632 0.00629 -0.94310 D16 0.73017 -0.00464 0.00000 -0.01024 -0.01022 0.71995 D17 -1.09177 -0.01264 0.00000 -0.01710 -0.01714 -1.10891 D18 -2.36704 -0.03031 0.00000 -0.02846 -0.02813 -2.39518 D19 2.95642 0.00478 0.00000 0.00261 0.00249 2.95891 D20 1.13448 -0.00322 0.00000 -0.00425 -0.00443 1.13005 D21 -0.14079 -0.02089 0.00000 -0.01562 -0.01542 -0.15622 D22 -1.29416 -0.00023 0.00000 -0.00812 -0.00822 -1.30238 D23 -3.11610 -0.00822 0.00000 -0.01498 -0.01514 -3.13124 D24 1.89181 -0.02589 0.00000 -0.02635 -0.02613 1.86568 D25 3.11803 0.00024 0.00000 -0.00522 -0.00528 3.11275 D26 -0.02585 0.00303 0.00000 -0.00068 -0.00081 -0.02666 D27 -1.00663 -0.00190 0.00000 0.03433 0.03458 -0.97205 D28 2.13267 0.00089 0.00000 0.03887 0.03906 2.17173 D29 1.11480 -0.00421 0.00000 0.01223 0.01226 1.12706 D30 -2.02908 -0.00142 0.00000 0.01677 0.01673 -2.01235 D31 3.08107 0.00185 0.00000 -0.02719 -0.02734 3.05373 D32 -1.16512 -0.00102 0.00000 -0.02794 -0.02807 -1.19318 D33 0.95408 -0.00009 0.00000 -0.02811 -0.02839 0.92570 D34 -1.03154 0.00513 0.00000 0.01615 0.01626 -1.01528 D35 1.00546 0.00226 0.00000 0.01540 0.01554 1.02100 D36 3.12466 0.00319 0.00000 0.01524 0.01521 3.13987 D37 0.88191 0.00506 0.00000 -0.01179 -0.01179 0.87012 D38 2.91891 0.00219 0.00000 -0.01254 -0.01252 2.90639 D39 -1.24507 0.00312 0.00000 -0.01271 -0.01284 -1.25792 D40 0.53315 0.01558 0.00000 -0.00386 -0.00360 0.52955 D41 -1.16455 -0.00483 0.00000 -0.00811 -0.00810 -1.17266 D42 2.19126 0.02611 0.00000 -0.00465 -0.00450 2.18676 D43 -1.58847 0.00656 0.00000 -0.00826 -0.00806 -1.59653 D44 2.99701 -0.01385 0.00000 -0.01251 -0.01256 2.98445 D45 0.06964 0.01709 0.00000 -0.00905 -0.00896 0.06068 D46 2.65298 0.00698 0.00000 -0.00335 -0.00329 2.64969 D47 0.95528 -0.01343 0.00000 -0.00760 -0.00779 0.94749 D48 -1.97209 0.01750 0.00000 -0.00414 -0.00419 -1.97628 D49 0.00002 0.00558 0.00000 -0.00233 -0.00238 -0.00236 D50 3.13916 0.00160 0.00000 0.00500 0.00490 -3.13912 D51 -3.13922 0.00272 0.00000 -0.00702 -0.00698 3.13699 D52 -0.00007 -0.00127 0.00000 0.00031 0.00030 0.00023 D53 -0.42882 -0.00330 0.00000 -0.01183 -0.01164 -0.44047 D54 -2.48838 -0.00157 0.00000 -0.01021 -0.01011 -2.49850 D55 1.68259 -0.00155 0.00000 -0.00391 -0.00381 1.67878 D56 -0.00049 -0.00542 0.00000 -0.00603 -0.00599 -0.00647 D57 -2.10040 -0.00170 0.00000 -0.00367 -0.00357 -2.10397 D58 2.11107 -0.00124 0.00000 -0.00008 0.00000 2.11107 D59 -2.11217 -0.00655 0.00000 -0.01345 -0.01349 -2.12566 D60 2.07110 -0.00283 0.00000 -0.01108 -0.01107 2.06003 D61 -0.00061 -0.00237 0.00000 -0.00750 -0.00750 -0.00811 D62 2.09932 -0.00498 0.00000 -0.00679 -0.00683 2.09249 D63 -0.00060 -0.00127 0.00000 -0.00443 -0.00441 -0.00501 D64 -2.07230 -0.00080 0.00000 -0.00084 -0.00085 -2.07315 D65 -0.43757 -0.00776 0.00000 -0.02973 -0.02962 -0.46720 D66 -1.91945 0.01069 0.00000 0.01572 0.01599 -1.90346 D67 -0.01345 0.01024 0.00000 0.00105 0.00101 -0.01244 D68 2.08872 0.00591 0.00000 0.03397 0.03408 2.12279 D69 1.21805 0.02167 0.00000 0.01504 0.01523 1.23328 D70 3.12405 0.02122 0.00000 0.00037 0.00025 3.12430 D71 -1.05697 0.01688 0.00000 0.03329 0.03332 -1.02365 D72 0.02360 -0.00100 0.00000 0.00819 0.00825 0.03185 D73 -3.11424 -0.01121 0.00000 0.00878 0.00889 -3.10535 D74 0.19001 0.00992 0.00000 0.00368 0.00356 0.19357 D75 1.26746 0.06736 0.00000 -0.03309 -0.03316 1.23430 D76 -2.97324 0.02152 0.00000 0.01018 0.01086 -2.96239 D77 -1.07786 -0.07236 0.00000 0.02773 0.02758 -1.05028 D78 -0.00041 -0.01493 0.00000 -0.00904 -0.00914 -0.00955 D79 2.04207 -0.06076 0.00000 0.03423 0.03488 2.07695 D80 -3.12042 -0.01806 0.00000 -0.00234 -0.00263 -3.12305 D81 -2.04297 0.03937 0.00000 -0.03912 -0.03935 -2.08232 D82 -0.00049 -0.00646 0.00000 0.00416 0.00467 0.00418 D83 2.33818 0.04246 0.00000 -0.03461 -0.03487 2.30330 D84 -1.93886 0.00910 0.00000 -0.00506 -0.00496 -1.94382 D85 1.52275 0.03791 0.00000 0.00540 0.00526 1.52801 D86 -1.61432 0.01142 0.00000 -0.01210 -0.01229 -1.62661 D87 0.01416 0.01551 0.00000 0.01452 0.01467 0.02882 D88 -3.12291 -0.01098 0.00000 -0.00299 -0.00289 -3.12580 D89 -2.08792 0.02316 0.00000 -0.04560 -0.04577 -2.13369 D90 1.05819 -0.00332 0.00000 -0.06311 -0.06332 0.99487 D91 -0.02388 -0.00930 0.00000 -0.01446 -0.01449 -0.03837 D92 3.11356 0.01509 0.00000 0.00167 0.00135 3.11491 Item Value Threshold Converged? Maximum Force 0.093135 0.000450 NO RMS Force 0.021269 0.000300 NO Maximum Displacement 0.086871 0.001800 NO RMS Displacement 0.022278 0.001200 NO Predicted change in Energy=-1.250151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088582 1.308507 0.137883 2 6 0 -1.089566 -1.302555 0.130555 3 6 0 -0.979231 -0.672358 1.481804 4 6 0 -0.980435 0.677074 1.484923 5 1 0 -1.059948 2.402051 0.155096 6 1 0 -1.057647 -2.395414 0.151946 7 1 0 -0.902449 -1.276238 2.383644 8 1 0 -0.904501 1.276543 2.389693 9 6 0 -2.359879 -0.771133 -0.576435 10 1 0 -2.403814 -1.158273 -1.605250 11 1 0 -3.244602 -1.156551 -0.053201 12 6 0 -2.352943 0.778580 -0.574927 13 1 0 -3.236825 1.170896 -0.055351 14 1 0 -2.385064 1.166826 -1.603235 15 6 0 0.970747 -0.947272 0.275121 16 6 0 0.562325 -0.927259 -1.184269 17 6 0 0.651702 0.526733 -1.595269 18 6 0 1.092764 1.254947 -0.342736 19 8 0 1.286792 0.340484 0.691212 20 1 0 1.232240 -1.592520 -1.745094 21 1 0 1.363678 0.744962 -2.399002 22 8 0 1.035540 -1.878548 1.031414 23 8 0 1.286870 2.428124 -0.169075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.611072 0.000000 3 C 2.396227 1.495057 0.000000 4 C 1.491616 2.401073 1.349436 0.000000 5 H 1.094054 3.704805 3.349426 2.179520 0.000000 6 H 3.704077 1.093535 2.177979 3.350070 4.797467 7 H 3.429139 2.260999 1.088064 2.151560 4.303608 8 H 2.259547 3.433613 2.151293 1.087997 2.506861 9 C 2.539950 1.547882 2.480382 2.872171 3.506288 10 H 3.294443 2.181991 3.434450 3.865705 4.192935 11 H 3.280465 2.167779 2.778955 3.294611 4.180879 12 C 1.545164 2.534748 2.867481 2.477310 2.200097 13 H 2.161302 3.280738 3.295021 2.776257 2.509746 14 H 2.175415 3.283624 3.856997 3.427763 2.524567 15 C 3.057484 2.095713 2.309561 2.812335 3.918685 16 C 3.077699 2.144376 3.090196 3.475424 3.938271 17 C 2.577513 3.058885 3.683224 3.489134 3.083884 18 C 2.234308 3.395200 3.366988 2.823548 2.489549 19 O 2.624051 2.942956 2.604946 2.425611 3.169333 20 H 4.165066 2.998820 4.018727 4.525482 4.982113 21 H 3.573086 4.075461 4.749597 4.536997 3.891443 22 O 3.932888 2.378947 2.391035 3.286492 4.845878 23 O 2.643962 4.433417 4.180143 3.307953 2.369245 6 7 8 9 10 6 H 0.000000 7 H 2.501423 0.000000 8 H 4.302817 2.552789 0.000000 9 C 2.205592 3.337859 3.887032 0.000000 10 H 2.535827 4.263717 4.912823 1.100121 0.000000 11 H 2.521833 3.382044 4.166984 1.097751 1.765158 12 C 3.504336 3.883214 3.336903 1.549729 2.194437 13 H 4.184538 4.169709 3.380701 2.193637 2.919097 14 H 4.187153 4.905294 4.259997 2.193317 2.325176 15 C 2.495329 2.839533 3.596293 3.442272 3.868847 16 C 2.562275 3.872641 4.447642 2.988831 3.004758 17 C 3.809669 4.636576 4.343259 3.433962 3.489344 18 C 4.265456 4.221483 3.384627 4.010032 4.432113 19 O 3.643122 3.204822 2.926228 4.017565 4.597889 20 H 3.080094 4.658691 5.467508 3.865715 3.664562 21 H 4.715093 5.665181 5.325299 4.414200 4.294920 22 O 2.328529 2.438668 3.945033 3.916684 4.393170 23 O 5.372740 5.003177 3.560272 4.868260 5.342845 11 12 13 14 15 11 H 0.000000 12 C 2.193624 0.000000 13 H 2.327461 1.097779 0.000000 14 H 2.922242 1.099630 1.766766 0.000000 15 C 4.233292 3.840321 4.722236 4.388519 0.000000 16 C 3.978013 3.432197 4.484446 3.639756 1.515594 17 C 4.515818 3.183146 4.231659 3.103503 2.402673 18 C 4.971107 3.486221 4.339931 3.700258 2.290503 19 O 4.829990 3.878493 4.659405 4.407931 1.389723 20 H 4.805693 4.454767 5.519442 4.551813 2.136818 21 H 5.509517 4.140248 5.180613 3.855422 3.188884 22 O 4.474068 4.595920 5.360343 5.283579 1.201438 23 O 5.779063 4.016709 4.696528 4.138935 3.419143 16 17 18 19 20 16 C 0.000000 17 C 1.513606 0.000000 18 C 2.398243 1.514487 0.000000 19 O 2.376858 2.380341 1.393893 0.000000 20 H 1.098127 2.202432 3.177126 3.110477 0.000000 21 H 2.216770 1.095682 2.135816 3.117521 2.430780 22 O 2.457261 3.582202 3.422040 2.258975 2.798124 23 O 3.579690 2.460235 1.201740 2.257950 4.318842 21 22 23 21 H 0.000000 22 O 4.331078 0.000000 23 O 2.794908 4.477920 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 -0.284768 -1.446567 -0.454533 2 6 0 -1.408295 0.793023 0.280055 3 6 0 -1.163971 0.658159 -1.188724 4 6 0 -0.584793 -0.500220 -1.567786 5 1 0 0.209802 -2.368403 -0.774805 6 1 0 -1.851795 1.751069 0.565140 7 1 0 -1.438835 1.449189 -1.883421 8 1 0 -0.342988 -0.742031 -2.600644 9 6 0 -2.254433 -0.408005 0.767415 10 1 0 -2.364603 -0.367314 1.861249 11 1 0 -3.263385 -0.326796 0.342588 12 6 0 -1.581631 -1.735208 0.334366 13 1 0 -2.254891 -2.322392 -0.303642 14 1 0 -1.347654 -2.354975 1.212049 15 6 0 0.581055 1.430469 0.112235 16 6 0 0.358883 0.847577 1.493503 17 6 0 1.102954 -0.470491 1.485848 18 6 0 1.695603 -0.570510 0.095728 19 8 0 1.380091 0.573640 -0.635239 20 1 0 0.726437 1.564294 2.239897 21 1 0 1.910995 -0.558238 2.220620 22 8 0 0.168132 2.458810 -0.351943 23 8 0 2.358438 -1.446671 -0.391275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1799925 1.0251964 0.8112482 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.6084883509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.009633 -0.012821 0.006745 Ang= 1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6260584. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8396787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1663 1175. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 4.36D-13 for 1332 1329. Error on total polarization charges = -0.00038 SCF Done: E(RAM1) = 0.162661123200 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=7713887. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.79D-01 Max=5.71D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.11D-02 Max=5.44D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.09D-02 Max=1.99D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.60D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.25D-04 Max=2.67D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.08D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.98D-05 Max=3.22D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 70 RMS=4.20D-06 Max=5.58D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=9.10D-07 Max=9.27D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.54D-07 Max=1.60D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=2.56D-08 Max=1.76D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.63D-09 Max=4.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 165.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.085087308 -0.013801022 0.043755609 2 6 -0.092822387 0.005042080 -0.000645083 3 6 -0.028282218 -0.017203407 -0.033033940 4 6 -0.005618465 0.034651364 -0.051840666 5 1 0.012750893 0.007152518 -0.009325069 6 1 0.005497122 -0.008735769 -0.005783946 7 1 0.003141456 -0.007191736 0.002984089 8 1 0.005618744 0.007064519 0.002095823 9 6 0.044943608 0.022637936 0.005502688 10 1 0.001706513 -0.002726410 -0.011983400 11 1 -0.010119603 -0.004327054 0.009938655 12 6 0.050676029 -0.024048503 0.001653210 13 1 -0.010091166 0.005376293 0.010593123 14 1 0.000604484 0.003010434 -0.012667054 15 6 0.039524624 0.039874589 -0.082584807 16 6 0.018505171 0.080570132 0.033867542 17 6 0.023156449 -0.061392857 0.085807607 18 6 -0.021973972 -0.070286151 -0.066242182 19 8 0.027601617 0.004834458 0.030652470 20 1 -0.028185551 -0.017992683 -0.012651654 21 1 -0.026702595 0.010035977 -0.021215093 22 8 0.049558727 -0.058249530 0.058413125 23 8 0.025597829 0.065704823 0.022708954 ------------------------------------------------------------------- Cartesian Forces: Max 0.092822387 RMS 0.036043022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084600953 RMS 0.019504112 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.04360 -0.03077 -0.01422 -0.00587 0.00154 Eigenvalues --- 0.00727 0.00942 0.01099 0.01453 0.01781 Eigenvalues --- 0.02059 0.02324 0.02657 0.02918 0.03190 Eigenvalues --- 0.03200 0.03436 0.03613 0.03716 0.03908 Eigenvalues --- 0.04027 0.04735 0.05029 0.05225 0.05811 Eigenvalues --- 0.06584 0.06842 0.07601 0.07869 0.09164 Eigenvalues --- 0.09917 0.10351 0.11848 0.13124 0.14059 Eigenvalues --- 0.15619 0.16544 0.17964 0.19050 0.23855 Eigenvalues --- 0.26287 0.29241 0.29990 0.30666 0.31409 Eigenvalues --- 0.31928 0.34560 0.35115 0.35250 0.35822 Eigenvalues --- 0.36935 0.37366 0.37755 0.38651 0.39005 Eigenvalues --- 0.39051 0.41056 0.41925 0.54870 0.66859 Eigenvalues --- 0.76874 1.25900 1.292821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D90 1 0.45043 -0.24329 -0.22519 -0.21548 -0.21286 D18 D89 D79 R21 A45 1 -0.20397 -0.19874 0.18871 -0.15135 0.13900 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01428 -0.01428 -0.04225 -0.03077 2 R2 -0.00019 0.00019 0.01402 -0.04360 3 R3 0.00956 -0.00956 -0.00438 -0.01422 4 R4 -0.52679 0.52679 0.00920 -0.00587 5 R5 0.01234 -0.01234 -0.00568 0.00154 6 R6 -0.00002 0.00002 0.00667 0.00727 7 R7 -0.00854 0.00854 0.00422 0.00942 8 R8 -0.42680 0.42680 0.00258 0.01099 9 R9 -0.01613 0.01613 0.00425 0.01453 10 R10 -0.00069 0.00069 -0.00131 0.01781 11 R11 -0.00067 0.00067 -0.00382 0.02059 12 R12 -0.00985 0.00985 -0.00962 0.02324 13 R13 -0.00169 0.00169 -0.00108 0.02657 14 R14 0.02174 -0.02174 0.00489 0.02918 15 R15 -0.35759 0.35759 -0.00671 0.03190 16 R16 -0.00130 0.00130 0.00591 0.03200 17 R17 -0.00133 0.00133 -0.00587 0.03436 18 R18 0.00795 -0.00795 0.00530 0.03613 19 R19 0.01140 -0.01140 -0.00164 0.03716 20 R20 -0.00128 0.00128 -0.00241 0.03908 21 R21 -0.00555 0.00555 0.00513 0.04027 22 R22 -0.00936 0.00936 0.01394 0.04735 23 R23 -0.00545 0.00545 -0.00377 0.05029 24 R24 0.00081 -0.00081 0.00060 0.05225 25 R25 0.00200 -0.00200 0.00620 0.05811 26 R26 -0.00139 0.00139 0.01382 0.06584 27 A1 -0.02074 0.02074 -0.00098 0.06842 28 A2 -0.00370 0.00370 0.00453 0.07601 29 A3 -0.04104 0.04104 0.00454 0.07869 30 A4 -0.01296 0.01296 0.01428 0.09164 31 A5 0.01613 -0.01613 0.00290 0.09917 32 A6 0.07462 -0.07462 0.00087 0.10351 33 A7 -0.01553 0.01553 0.01350 0.11848 34 A8 -0.00447 0.00447 0.00122 0.13124 35 A9 -0.03621 0.03621 0.00457 0.14059 36 A10 -0.00948 0.00948 0.00779 0.15619 37 A11 0.02487 -0.02487 0.00769 0.16544 38 A12 0.04553 -0.04553 0.02489 0.17964 39 A13 -0.01135 0.01135 -0.00723 0.19050 40 A14 0.00374 -0.00374 0.00129 0.23855 41 A15 0.00760 -0.00760 0.00377 0.26287 42 A16 -0.01019 0.01019 0.01589 0.29241 43 A17 0.00292 -0.00292 -0.02439 0.29990 44 A18 0.00728 -0.00728 -0.01955 0.30666 45 A19 -0.00753 0.00753 0.00776 0.31409 46 A20 -0.00671 0.00671 -0.01507 0.31928 47 A21 0.00113 -0.00113 -0.01439 0.34560 48 A22 0.00827 -0.00827 0.02038 0.35115 49 A23 0.00649 -0.00649 0.00279 0.35250 50 A24 -0.00182 0.00182 -0.00568 0.35822 51 A25 -0.02675 0.02675 -0.00577 0.36935 52 A26 -0.03101 0.03101 0.00626 0.37366 53 A27 0.01298 -0.01298 0.00461 0.37755 54 A28 0.00481 -0.00481 0.00772 0.38651 55 A29 -0.00342 0.00342 -0.01422 0.39005 56 A30 0.02161 -0.02161 -0.01124 0.39051 57 A31 -0.00404 0.00404 -0.01348 0.41056 58 A32 0.00383 -0.00383 0.00430 0.41925 59 A33 -0.00319 0.00319 -0.00764 0.54870 60 A34 -0.00065 0.00065 -0.02638 0.66859 61 A35 0.12552 -0.12552 0.06808 0.76874 62 A36 -0.00525 0.00525 0.02014 1.25900 63 A37 -0.02851 0.02851 0.06733 1.29282 64 A38 -0.01796 0.01796 0.000001000.00000 65 A39 -0.01090 0.01090 0.000001000.00000 66 A40 0.01168 -0.01168 0.000001000.00000 67 A41 0.04699 -0.04699 0.000001000.00000 68 A42 0.13559 -0.13559 0.000001000.00000 69 A43 -0.03490 0.03490 0.000001000.00000 70 A44 0.02625 -0.02625 0.000001000.00000 71 A45 -0.00906 0.00906 0.000001000.00000 72 A46 -0.03981 0.03981 0.000001000.00000 73 A47 -0.01694 0.01694 0.000001000.00000 74 A48 0.00590 -0.00590 0.000001000.00000 75 A49 0.01109 -0.01109 0.000001000.00000 76 A50 0.00472 -0.00472 0.000001000.00000 77 A51 0.09976 -0.09976 0.000001000.00000 78 D1 -0.00556 0.00556 0.000001000.00000 79 D2 -0.00135 0.00135 0.000001000.00000 80 D3 0.03035 -0.03035 0.000001000.00000 81 D4 0.03455 -0.03455 0.000001000.00000 82 D5 -0.03714 0.03714 0.000001000.00000 83 D6 -0.03293 0.03293 0.000001000.00000 84 D7 -0.04617 0.04617 0.000001000.00000 85 D8 -0.06132 0.06132 0.000001000.00000 86 D9 -0.05619 0.05619 0.000001000.00000 87 D10 -0.00654 0.00654 0.000001000.00000 88 D11 -0.02169 0.02169 0.000001000.00000 89 D12 -0.01655 0.01655 0.000001000.00000 90 D13 -0.05706 0.05706 0.000001000.00000 91 D14 -0.07221 0.07221 0.000001000.00000 92 D15 -0.06708 0.06708 0.000001000.00000 93 D16 0.06606 -0.06606 0.000001000.00000 94 D17 0.07443 -0.07443 0.000001000.00000 95 D18 -0.14652 0.14652 0.000001000.00000 96 D19 0.02017 -0.02017 0.000001000.00000 97 D20 0.02854 -0.02854 0.000001000.00000 98 D21 -0.19241 0.19241 0.000001000.00000 99 D22 0.04171 -0.04171 0.000001000.00000 100 D23 0.05008 -0.05008 0.000001000.00000 101 D24 -0.17088 0.17088 0.000001000.00000 102 D25 -0.00439 0.00439 0.000001000.00000 103 D26 -0.00180 0.00180 0.000001000.00000 104 D27 -0.03210 0.03210 0.000001000.00000 105 D28 -0.02950 0.02950 0.000001000.00000 106 D29 -0.00097 0.00097 0.000001000.00000 107 D30 0.00162 -0.00162 0.000001000.00000 108 D31 0.01299 -0.01299 0.000001000.00000 109 D32 0.01484 -0.01484 0.000001000.00000 110 D33 0.00907 -0.00907 0.000001000.00000 111 D34 -0.01776 0.01776 0.000001000.00000 112 D35 -0.01591 0.01591 0.000001000.00000 113 D36 -0.02169 0.02169 0.000001000.00000 114 D37 0.03101 -0.03101 0.000001000.00000 115 D38 0.03286 -0.03286 0.000001000.00000 116 D39 0.02708 -0.02708 0.000001000.00000 117 D40 0.04750 -0.04750 0.000001000.00000 118 D41 0.02097 -0.02097 0.000001000.00000 119 D42 0.15328 -0.15328 0.000001000.00000 120 D43 0.06758 -0.06758 0.000001000.00000 121 D44 0.04105 -0.04105 0.000001000.00000 122 D45 0.17336 -0.17336 0.000001000.00000 123 D46 0.05193 -0.05193 0.000001000.00000 124 D47 0.02539 -0.02539 0.000001000.00000 125 D48 0.15771 -0.15771 0.000001000.00000 126 D49 0.01433 -0.01433 0.000001000.00000 127 D50 0.01004 -0.01004 0.000001000.00000 128 D51 0.01166 -0.01166 0.000001000.00000 129 D52 0.00738 -0.00738 0.000001000.00000 130 D53 0.02795 -0.02795 0.000001000.00000 131 D54 0.03525 -0.03525 0.000001000.00000 132 D55 0.02862 -0.02862 0.000001000.00000 133 D56 0.02581 -0.02581 0.000001000.00000 134 D57 0.03206 -0.03206 0.000001000.00000 135 D58 0.02552 -0.02552 0.000001000.00000 136 D59 0.03025 -0.03025 0.000001000.00000 137 D60 0.03650 -0.03650 0.000001000.00000 138 D61 0.02996 -0.02996 0.000001000.00000 139 D62 0.01702 -0.01702 0.000001000.00000 140 D63 0.02327 -0.02327 0.000001000.00000 141 D64 0.01674 -0.01674 0.000001000.00000 142 D65 0.08637 -0.08637 0.000001000.00000 143 D66 -0.02033 0.02033 0.000001000.00000 144 D67 -0.00179 0.00179 0.000001000.00000 145 D68 -0.00398 0.00398 0.000001000.00000 146 D69 -0.02318 0.02318 0.000001000.00000 147 D70 -0.00464 0.00464 0.000001000.00000 148 D71 -0.00683 0.00683 0.000001000.00000 149 D72 0.00287 -0.00287 0.000001000.00000 150 D73 0.00546 -0.00546 0.000001000.00000 151 D74 -0.02086 0.02086 0.000001000.00000 152 D75 0.13020 -0.13020 0.000001000.00000 153 D76 0.09366 -0.09366 0.000001000.00000 154 D77 -0.15083 0.15083 0.000001000.00000 155 D78 0.00022 -0.00022 0.000001000.00000 156 D79 -0.03632 0.03632 0.000001000.00000 157 D80 -0.13213 0.13213 0.000001000.00000 158 D81 0.01893 -0.01893 0.000001000.00000 159 D82 -0.01761 0.01761 0.000001000.00000 160 D83 0.09360 -0.09360 0.000001000.00000 161 D84 0.07091 -0.07091 0.000001000.00000 162 D85 0.08312 -0.08312 0.000001000.00000 163 D86 0.08762 -0.08762 0.000001000.00000 164 D87 0.00124 -0.00124 0.000001000.00000 165 D88 0.00574 -0.00574 0.000001000.00000 166 D89 0.01833 -0.01833 0.000001000.00000 167 D90 0.02283 -0.02283 0.000001000.00000 168 D91 -0.00218 0.00218 0.000001000.00000 169 D92 -0.00620 0.00620 0.000001000.00000 RFO step: Lambda0=2.957596887D-02 Lambda=-5.43405177D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.02240001 RMS(Int)= 0.00044944 Iteration 2 RMS(Cart)= 0.00053506 RMS(Int)= 0.00022251 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00022251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81875 -0.05250 0.00000 -0.05408 -0.05401 2.76474 R2 2.06746 0.00734 0.00000 0.00270 0.00270 2.07017 R3 2.91994 -0.03143 0.00000 -0.01679 -0.01661 2.90332 R4 4.87079 0.01600 0.00000 0.18307 0.18304 5.05384 R5 2.82525 -0.02093 0.00000 -0.04937 -0.04922 2.77602 R6 2.06648 0.00878 0.00000 0.00219 0.00219 2.06867 R7 2.92507 -0.03641 0.00000 -0.01572 -0.01572 2.90936 R8 4.05228 0.04550 0.00000 0.17919 0.17913 4.23141 R9 2.55006 0.03366 0.00000 0.03138 0.03164 2.58170 R10 2.05614 0.00668 0.00000 0.00349 0.00349 2.05963 R11 2.05602 0.00603 0.00000 0.00321 0.00321 2.05923 R12 2.07893 0.00735 0.00000 0.00659 0.00662 2.08555 R13 2.07445 0.01441 0.00000 0.00663 0.00663 2.08108 R14 2.92856 -0.02463 0.00000 -0.01188 -0.01174 2.91683 R15 6.92502 -0.00856 0.00000 -0.00854 -0.00867 6.91635 R16 2.07450 0.01505 0.00000 0.00625 0.00625 2.08075 R17 2.07800 0.01290 0.00000 0.00487 0.00487 2.08287 R18 2.86406 0.02178 0.00000 -0.00819 -0.00806 2.85600 R19 2.62620 0.00517 0.00000 0.00067 0.00042 2.62662 R20 2.27039 0.08460 0.00000 0.00648 0.00648 2.27687 R21 2.86030 -0.03995 0.00000 -0.06396 -0.06401 2.79630 R22 2.07516 0.00725 0.00000 0.00236 0.00239 2.07755 R23 2.86197 -0.01869 0.00000 -0.00455 -0.00451 2.85746 R24 2.07054 0.00021 0.00000 0.00156 0.00156 2.07210 R25 2.63408 0.00665 0.00000 0.00680 0.00650 2.64058 R26 2.27096 0.07156 0.00000 0.00528 0.00528 2.27624 A1 1.98998 0.00612 0.00000 0.01877 0.01861 2.00859 A2 1.90789 0.00167 0.00000 0.02600 0.02510 1.93299 A3 2.01517 0.00441 0.00000 -0.01588 -0.01555 1.99962 A4 1.95139 0.00066 0.00000 0.00452 0.00388 1.95527 A5 1.87137 -0.00425 0.00000 -0.00475 -0.00490 1.86647 A6 1.70950 -0.01100 0.00000 -0.03656 -0.03619 1.67332 A7 1.98387 0.00778 0.00000 0.01579 0.01540 1.99927 A8 1.90568 -0.00601 0.00000 0.02638 0.02556 1.93125 A9 2.00816 -0.00055 0.00000 -0.01047 -0.01015 1.99801 A10 1.95627 -0.00055 0.00000 0.01042 0.00974 1.96601 A11 1.73596 -0.00186 0.00000 -0.01620 -0.01618 1.71978 A12 1.86717 0.00142 0.00000 -0.03244 -0.03215 1.83502 A13 2.00815 0.00124 0.00000 0.00909 0.00896 2.01711 A14 2.11810 -0.00493 0.00000 0.00356 0.00360 2.12169 A15 2.15694 0.00369 0.00000 -0.01267 -0.01263 2.14431 A16 2.00567 -0.00620 0.00000 0.00560 0.00541 2.01108 A17 2.12094 -0.00153 0.00000 0.00687 0.00693 2.12787 A18 2.15657 0.00774 0.00000 -0.01252 -0.01245 2.14412 A19 1.91676 -0.00008 0.00000 0.00600 0.00623 1.92299 A20 1.89988 -0.00098 0.00000 -0.00624 -0.00614 1.89374 A21 1.91686 0.00138 0.00000 0.00632 0.00594 1.92280 A22 1.86503 -0.00181 0.00000 0.00016 0.00007 1.86510 A23 1.93156 0.00094 0.00000 -0.00299 -0.00288 1.92869 A24 1.93289 0.00044 0.00000 -0.00344 -0.00343 1.92946 A25 1.60857 0.00508 0.00000 0.03058 0.03063 1.63920 A26 1.92524 0.01243 0.00000 0.01129 0.01128 1.93652 A27 1.89434 -0.00991 0.00000 -0.00753 -0.00749 1.88685 A28 1.91156 0.00098 0.00000 0.00071 0.00068 1.91224 A29 1.93288 0.00102 0.00000 -0.00416 -0.00427 1.92862 A30 1.93053 -0.00827 0.00000 -0.00229 -0.00218 1.92835 A31 1.86806 0.00338 0.00000 0.00155 0.00154 1.86960 A32 1.91490 0.00608 0.00000 -0.00537 -0.00513 1.90977 A33 2.25353 0.02182 0.00000 0.00909 0.00896 2.26248 A34 2.11475 -0.02786 0.00000 -0.00369 -0.00382 2.11093 A35 1.17545 0.07223 0.00000 -0.02260 -0.02246 1.15298 A36 1.96070 -0.01403 0.00000 -0.00645 -0.00663 1.95407 A37 2.31456 -0.01200 0.00000 -0.01883 -0.01847 2.29609 A38 1.83200 -0.01025 0.00000 0.01306 0.01286 1.84486 A39 1.89587 -0.04228 0.00000 0.02141 0.02083 1.91669 A40 1.99024 0.02096 0.00000 0.02062 0.02011 2.01035 A41 1.63976 0.01410 0.00000 0.00483 0.00476 1.64451 A42 1.04105 0.04700 0.00000 -0.03263 -0.03250 1.00855 A43 2.62919 -0.01883 0.00000 -0.02920 -0.02893 2.60026 A44 1.82815 0.01761 0.00000 0.00758 0.00750 1.83565 A45 2.01405 0.00509 0.00000 0.02444 0.02424 2.03829 A46 1.89828 -0.04275 0.00000 0.01281 0.01217 1.91045 A47 1.91618 0.00511 0.00000 -0.00521 -0.00513 1.91105 A48 2.26004 0.01556 0.00000 0.01493 0.01482 2.27486 A49 2.10689 -0.02095 0.00000 -0.00993 -0.01004 2.09685 A50 1.93282 -0.01888 0.00000 -0.01079 -0.01104 1.92178 A51 0.80017 0.01185 0.00000 0.01454 0.01422 0.81439 D1 -3.11322 -0.00448 0.00000 0.00292 0.00306 -3.11016 D2 0.02364 -0.00169 0.00000 -0.00863 -0.00848 0.01517 D3 0.97169 -0.01132 0.00000 -0.03821 -0.03849 0.93319 D4 -2.17463 -0.00853 0.00000 -0.04976 -0.05003 -2.22466 D5 -0.93450 -0.00119 0.00000 -0.00096 -0.00107 -0.93557 D6 2.20237 0.00160 0.00000 -0.01251 -0.01261 2.18976 D7 -0.91898 -0.00104 0.00000 0.03235 0.03273 -0.88624 D8 1.20156 0.00157 0.00000 0.02941 0.02962 1.23118 D9 -3.04777 0.00057 0.00000 0.02741 0.02762 -3.02015 D10 -3.13924 -0.01082 0.00000 -0.01556 -0.01539 3.12856 D11 -1.01869 -0.00820 0.00000 -0.01850 -0.01851 -1.03721 D12 1.01516 -0.00920 0.00000 -0.02050 -0.02051 0.99465 D13 1.18569 -0.00087 0.00000 0.00623 0.00635 1.19204 D14 -2.97695 0.00175 0.00000 0.00329 0.00323 -2.97372 D15 -0.94310 0.00075 0.00000 0.00129 0.00123 -0.94186 D16 0.71995 -0.00366 0.00000 -0.00983 -0.00977 0.71018 D17 -1.10891 -0.01193 0.00000 -0.01851 -0.01858 -1.12748 D18 -2.39518 -0.02863 0.00000 -0.01536 -0.01537 -2.41055 D19 2.95891 0.00437 0.00000 -0.00078 -0.00080 2.95811 D20 1.13005 -0.00390 0.00000 -0.00946 -0.00960 1.12045 D21 -0.15622 -0.02060 0.00000 -0.00632 -0.00640 -0.16262 D22 -1.30238 -0.00075 0.00000 -0.01237 -0.01238 -1.31477 D23 -3.13124 -0.00902 0.00000 -0.02105 -0.02119 3.13076 D24 1.86568 -0.02572 0.00000 -0.01791 -0.01799 1.84769 D25 3.11275 -0.00046 0.00000 -0.00843 -0.00854 3.10421 D26 -0.02666 0.00264 0.00000 0.00223 0.00209 -0.02457 D27 -0.97205 -0.00014 0.00000 0.03810 0.03836 -0.93368 D28 2.17173 0.00295 0.00000 0.04876 0.04899 2.22072 D29 1.12706 -0.00315 0.00000 0.00868 0.00871 1.13577 D30 -2.01235 -0.00006 0.00000 0.01934 0.01934 -1.99301 D31 3.05373 0.00055 0.00000 -0.03268 -0.03292 3.02081 D32 -1.19318 -0.00224 0.00000 -0.03269 -0.03288 -1.22607 D33 0.92570 -0.00146 0.00000 -0.03694 -0.03732 0.88838 D34 -1.01528 0.00571 0.00000 0.01593 0.01603 -0.99924 D35 1.02100 0.00292 0.00000 0.01592 0.01607 1.03707 D36 3.13987 0.00369 0.00000 0.01166 0.01164 -3.13168 D37 0.87012 0.00403 0.00000 -0.01538 -0.01532 0.85480 D38 2.90639 0.00124 0.00000 -0.01539 -0.01528 2.89111 D39 -1.25792 0.00201 0.00000 -0.01964 -0.01972 -1.27763 D40 0.52955 0.01484 0.00000 0.00083 0.00100 0.53056 D41 -1.17266 -0.00456 0.00000 -0.00833 -0.00832 -1.18098 D42 2.18676 0.02378 0.00000 0.01715 0.01694 2.20370 D43 -1.59653 0.00694 0.00000 -0.00253 -0.00226 -1.59879 D44 2.98445 -0.01246 0.00000 -0.01169 -0.01159 2.97286 D45 0.06068 0.01588 0.00000 0.01379 0.01367 0.07435 D46 2.64969 0.00785 0.00000 0.00395 0.00393 2.65363 D47 0.94749 -0.01155 0.00000 -0.00521 -0.00539 0.94209 D48 -1.97628 0.01679 0.00000 0.02027 0.01986 -1.95642 D49 -0.00236 0.00485 0.00000 -0.00034 -0.00037 -0.00273 D50 -3.13912 0.00202 0.00000 0.01142 0.01123 -3.12789 D51 3.13699 0.00167 0.00000 -0.01124 -0.01112 3.12587 D52 0.00023 -0.00116 0.00000 0.00051 0.00047 0.00071 D53 -0.44047 -0.00421 0.00000 -0.01354 -0.01327 -0.45373 D54 -2.49850 -0.00197 0.00000 -0.00941 -0.00933 -2.50783 D55 1.67878 -0.00193 0.00000 -0.00361 -0.00356 1.67522 D56 -0.00647 -0.00492 0.00000 0.00146 0.00152 -0.00496 D57 -2.10397 -0.00130 0.00000 0.00620 0.00632 -2.09765 D58 2.11107 -0.00089 0.00000 0.00836 0.00848 2.11955 D59 -2.12566 -0.00634 0.00000 -0.00828 -0.00836 -2.13402 D60 2.06003 -0.00272 0.00000 -0.00354 -0.00356 2.05647 D61 -0.00811 -0.00232 0.00000 -0.00138 -0.00140 -0.00951 D62 2.09249 -0.00497 0.00000 -0.00441 -0.00448 2.08801 D63 -0.00501 -0.00135 0.00000 0.00033 0.00032 -0.00469 D64 -2.07315 -0.00094 0.00000 0.00249 0.00248 -2.07067 D65 -0.46720 -0.00724 0.00000 -0.02434 -0.02404 -0.49124 D66 -1.90346 0.01032 0.00000 0.01196 0.01223 -1.89123 D67 -0.01244 0.00892 0.00000 -0.00291 -0.00309 -0.01552 D68 2.12279 0.00545 0.00000 0.04020 0.04042 2.16322 D69 1.23328 0.02238 0.00000 0.01980 0.02003 1.25331 D70 3.12430 0.02098 0.00000 0.00493 0.00472 3.12902 D71 -1.02365 0.01751 0.00000 0.04805 0.04823 -0.97542 D72 0.03185 -0.00020 0.00000 0.01360 0.01373 0.04558 D73 -3.10535 -0.01129 0.00000 0.00645 0.00668 -3.09867 D74 0.19357 0.00832 0.00000 0.00400 0.00389 0.19746 D75 1.23430 0.05947 0.00000 -0.02911 -0.02916 1.20514 D76 -2.96239 0.02135 0.00000 0.00609 0.00621 -2.95617 D77 -1.05028 -0.06493 0.00000 0.02509 0.02504 -1.02524 D78 -0.00955 -0.01378 0.00000 -0.00802 -0.00801 -0.01756 D79 2.07695 -0.05189 0.00000 0.02718 0.02736 2.10431 D80 -3.12305 -0.01793 0.00000 -0.02104 -0.02145 3.13868 D81 -2.08232 0.03322 0.00000 -0.05415 -0.05451 -2.13683 D82 0.00418 -0.00490 0.00000 -0.01895 -0.01913 -0.01495 D83 2.30330 0.03683 0.00000 -0.03492 -0.03536 2.26794 D84 -1.94382 0.00837 0.00000 0.00810 0.00845 -1.93537 D85 1.52801 0.03546 0.00000 0.00782 0.00751 1.53553 D86 -1.62661 0.00947 0.00000 -0.01096 -0.01126 -1.63787 D87 0.02882 0.01486 0.00000 0.01660 0.01669 0.04552 D88 -3.12580 -0.01113 0.00000 -0.00218 -0.00208 -3.12787 D89 -2.13369 0.02181 0.00000 -0.02387 -0.02396 -2.15765 D90 0.99487 -0.00418 0.00000 -0.04265 -0.04273 0.95215 D91 -0.03837 -0.00909 0.00000 -0.01893 -0.01893 -0.05730 D92 3.11491 0.01395 0.00000 -0.00229 -0.00260 3.11231 Item Value Threshold Converged? Maximum Force 0.084601 0.000450 NO RMS Force 0.019504 0.000300 NO Maximum Displacement 0.084992 0.001800 NO RMS Displacement 0.022510 0.001200 NO Predicted change in Energy=-2.276264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118097 1.318718 0.182859 2 6 0 -1.120457 -1.305049 0.168872 3 6 0 -0.995099 -0.677303 1.491069 4 6 0 -0.995822 0.688858 1.497698 5 1 0 -1.087399 2.413761 0.187804 6 1 0 -1.081008 -2.398983 0.179176 7 1 0 -0.896107 -1.273028 2.398381 8 1 0 -0.896818 1.275568 2.410611 9 6 0 -2.355073 -0.763423 -0.574516 10 1 0 -2.373564 -1.144686 -1.610027 11 1 0 -3.259166 -1.147368 -0.076550 12 6 0 -2.346278 0.780051 -0.566706 13 1 0 -3.248446 1.168320 -0.068986 14 1 0 -2.350526 1.171056 -1.597221 15 6 0 0.981201 -0.948663 0.256680 16 6 0 0.604572 -0.923204 -1.206749 17 6 0 0.682442 0.496771 -1.615680 18 6 0 1.077969 1.247921 -0.364368 19 8 0 1.279399 0.341335 0.679694 20 1 0 1.253329 -1.608676 -1.770577 21 1 0 1.381646 0.740459 -2.424417 22 8 0 1.045783 -1.880688 1.017509 23 8 0 1.254692 2.425858 -0.185108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.623806 0.000000 3 C 2.389694 1.469008 0.000000 4 C 1.463037 2.399371 1.366177 0.000000 5 H 1.095484 3.719006 3.355845 2.167833 0.000000 6 H 3.717888 1.094693 2.166247 3.358648 4.812756 7 H 3.416865 2.240998 1.089910 2.161057 4.302982 8 H 2.239131 3.425638 2.160769 1.089697 2.504531 9 C 2.537526 1.539566 2.474588 2.872413 3.504658 10 H 3.295300 2.181852 3.425699 3.862385 4.189149 11 H 3.276134 2.158512 2.793634 3.312509 4.179486 12 C 1.536371 2.528113 2.860770 2.468565 2.196149 13 H 2.150449 3.271463 3.304190 2.785444 2.507427 14 H 2.170108 3.280739 3.845926 3.412662 2.515178 15 C 3.090877 2.133469 2.345872 2.851354 3.948385 16 C 3.150367 2.239166 3.146050 3.531860 3.992853 17 C 2.674375 3.111531 3.720817 3.542117 3.171709 18 C 2.264326 3.411023 3.383303 2.842613 2.520494 19 O 2.636306 2.954797 2.620933 2.442648 3.184122 20 H 4.243726 3.080343 4.069548 4.584645 5.049185 21 H 3.658003 4.143642 4.794788 4.586721 3.964823 22 O 3.951609 2.396694 2.416111 3.316820 4.866330 23 O 2.644104 4.436925 4.183388 3.303607 2.371624 6 7 8 9 10 6 H 0.000000 7 H 2.495362 0.000000 8 H 4.302970 2.548625 0.000000 9 C 2.205981 3.350582 3.898074 0.000000 10 H 2.538742 4.273955 4.919751 1.103625 0.000000 11 H 2.525135 3.424196 4.199676 1.101258 1.770834 12 C 3.501929 3.887142 3.348267 1.543519 2.189493 13 H 4.181510 4.193040 3.419073 2.187534 2.913800 14 H 4.184787 4.904459 4.264612 2.188185 2.315892 15 C 2.522329 2.866423 3.621268 3.443244 3.844148 16 C 2.634368 3.920635 4.491555 3.030635 3.013467 17 C 3.836230 4.662263 4.394498 3.449437 3.468947 18 C 4.272766 4.229059 3.406032 3.984400 4.380562 19 O 3.651216 3.208251 2.933392 4.000365 4.560178 20 H 3.142492 4.702441 5.515826 3.894302 3.659976 21 H 4.764395 5.701024 5.371708 4.432478 4.280024 22 O 2.344072 2.459064 3.959341 3.917735 4.374652 23 O 5.372829 4.998211 3.562292 4.832552 5.286154 11 12 13 14 15 11 H 0.000000 12 C 2.188279 0.000000 13 H 2.315726 1.101084 0.000000 14 H 2.917732 1.102208 1.772504 0.000000 15 C 4.258080 3.839080 4.741054 4.362403 0.000000 16 C 4.031882 3.466734 4.529319 3.642938 1.511331 17 C 4.539647 3.217722 4.277280 3.107072 2.384170 18 C 4.962962 3.461980 4.337217 3.644230 2.284742 19 O 4.835981 3.858953 4.663240 4.364531 1.389948 20 H 4.842019 4.484696 5.556357 4.554639 2.149289 21 H 5.532948 4.165342 5.212377 3.846917 3.194021 22 O 4.501923 4.592967 5.377483 5.261641 1.204866 23 O 5.758007 3.977597 4.676873 4.070158 3.414288 16 17 18 19 20 16 C 0.000000 17 C 1.479736 0.000000 18 C 2.376446 1.512101 0.000000 19 O 2.369201 2.376817 1.397332 0.000000 20 H 1.099391 2.186965 3.188781 3.131621 0.000000 21 H 2.203255 1.096506 2.143255 3.131336 2.441804 22 O 2.461456 3.566232 3.420352 2.259663 2.809001 23 O 3.561267 2.468882 1.204533 2.256930 4.334879 21 22 23 21 H 0.000000 22 O 4.339363 0.000000 23 O 2.805565 4.476189 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 -0.352502 -1.458035 -0.465210 2 6 0 -1.413806 0.827908 0.264486 3 6 0 -1.196953 0.660548 -1.178757 4 6 0 -0.646042 -0.530694 -1.558073 5 1 0 0.117506 -2.399825 -0.768870 6 1 0 -1.821444 1.801978 0.553228 7 1 0 -1.451375 1.447223 -1.888909 8 1 0 -0.423048 -0.774824 -2.596396 9 6 0 -2.230521 -0.347896 0.830811 10 1 0 -2.283417 -0.279700 1.931056 11 1 0 -3.262969 -0.268972 0.455856 12 6 0 -1.599421 -1.689631 0.401964 13 1 0 -2.317898 -2.284061 -0.183554 14 1 0 -1.327743 -2.288361 1.286598 15 6 0 0.627529 1.421376 0.084382 16 6 0 0.462827 0.877946 1.484981 17 6 0 1.154182 -0.430340 1.490814 18 6 0 1.674183 -0.609524 0.082289 19 8 0 1.371460 0.525466 -0.674477 20 1 0 0.838711 1.608976 2.215027 21 1 0 1.979408 -0.549976 2.202863 22 8 0 0.222614 2.450834 -0.393073 23 8 0 2.290353 -1.519100 -0.411578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1685029 1.0208272 0.8102977 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.8540297866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.009878 -0.012587 0.011714 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6263825. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8406828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 1657 1227. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-13 for 1642 1633. Error on total polarization charges = -0.00034 SCF Done: E(RAM1) = 0.139530198971 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=7720862. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.70D-01 Max=5.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.00D-02 Max=7.75D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.31D-02 Max=2.35D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.31D-03 Max=4.34D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.80D-04 Max=5.94D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.00D-04 Max=1.64D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.39D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 70 RMS=5.68D-06 Max=7.84D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=1.27D-06 Max=1.32D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=2.10D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.19D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.88D-09 Max=3.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 166.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.084012109 -0.010494566 0.057707948 2 6 -0.099690234 0.005489863 0.027095416 3 6 -0.027863595 -0.026136132 -0.038680220 4 6 -0.008862423 0.041674653 -0.052619870 5 1 0.011893992 0.005660339 -0.008441381 6 1 0.007148438 -0.006915952 -0.007077401 7 1 0.006630175 -0.005623387 0.002519958 8 1 0.008243318 0.005345218 0.001938607 9 6 0.043508781 0.019588772 0.002496122 10 1 0.001870994 -0.002517196 -0.009790016 11 1 -0.008749616 -0.004246691 0.008490969 12 6 0.046460123 -0.020284782 -0.000901088 13 1 -0.009070445 0.004876539 0.008805779 14 1 0.000625173 0.002792791 -0.011220977 15 6 0.021525002 0.029024015 -0.069020086 16 6 0.039416602 0.086782331 0.011573419 17 6 0.034663328 -0.070545335 0.071990513 18 6 -0.024771139 -0.054652718 -0.054704640 19 8 0.026233547 0.005368143 0.025002258 20 1 -0.029409937 -0.017717839 -0.012169121 21 1 -0.027445515 0.009120487 -0.021363770 22 8 0.048646558 -0.051033867 0.049659151 23 8 0.023008981 0.054445314 0.018708431 ------------------------------------------------------------------- Cartesian Forces: Max 0.099690234 RMS 0.034734047 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073448747 RMS 0.017750096 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.04105 -0.03363 -0.01051 -0.00140 0.00177 Eigenvalues --- 0.00828 0.00868 0.01099 0.01407 0.01729 Eigenvalues --- 0.02004 0.02236 0.02564 0.02862 0.03016 Eigenvalues --- 0.03152 0.03341 0.03482 0.03726 0.03853 Eigenvalues --- 0.03935 0.04548 0.04711 0.05186 0.05721 Eigenvalues --- 0.06393 0.06996 0.07367 0.07906 0.08823 Eigenvalues --- 0.09941 0.10511 0.11495 0.13002 0.13975 Eigenvalues --- 0.15566 0.17060 0.17783 0.19640 0.24980 Eigenvalues --- 0.27484 0.29988 0.30835 0.31256 0.31909 Eigenvalues --- 0.33682 0.34333 0.34842 0.35483 0.36069 Eigenvalues --- 0.37008 0.37095 0.37595 0.38314 0.39617 Eigenvalues --- 0.40174 0.40641 0.42205 0.55773 0.64333 Eigenvalues --- 0.73256 1.23968 1.264001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D90 1 0.42902 -0.23229 -0.21296 -0.20180 -0.19843 D18 D89 D79 R21 R15 1 -0.18706 -0.18605 0.18478 -0.14521 -0.14261 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02281 -0.02281 -0.01375 -0.03363 2 R2 -0.00060 0.00060 0.02261 -0.04105 3 R3 0.01131 -0.01131 -0.00378 -0.01051 4 R4 -0.54447 0.54447 0.00913 -0.00140 5 R5 0.01854 -0.01854 -0.00880 0.00177 6 R6 -0.00035 0.00035 0.00331 0.00828 7 R7 -0.00456 0.00456 0.00714 0.00868 8 R8 -0.45351 0.45351 0.00193 0.01099 9 R9 -0.02404 0.02404 0.00268 0.01407 10 R10 -0.00123 0.00123 -0.00326 0.01729 11 R11 -0.00117 0.00117 -0.00365 0.02004 12 R12 -0.01218 0.01218 -0.00971 0.02236 13 R13 -0.00273 0.00273 -0.00191 0.02564 14 R14 0.02410 -0.02410 -0.00739 0.02862 15 R15 -0.33352 0.33352 -0.00201 0.03016 16 R16 -0.00226 0.00226 0.00123 0.03152 17 R17 -0.00209 0.00209 -0.00644 0.03341 18 R18 0.00893 -0.00893 0.00532 0.03482 19 R19 0.01177 -0.01177 0.00090 0.03726 20 R20 -0.00227 0.00227 -0.00718 0.03853 21 R21 0.00562 -0.00562 0.00210 0.03935 22 R22 -0.00786 0.00786 -0.01227 0.04548 23 R23 -0.00494 0.00494 0.00260 0.04711 24 R24 0.00058 -0.00058 -0.00211 0.05186 25 R25 0.00144 -0.00144 0.00709 0.05721 26 R26 -0.00218 0.00218 -0.01211 0.06393 27 A1 -0.02482 0.02482 0.00121 0.06996 28 A2 -0.00595 0.00595 -0.00445 0.07367 29 A3 -0.03899 0.03899 0.00492 0.07906 30 A4 -0.01283 0.01283 0.01335 0.08823 31 A5 0.01727 -0.01727 -0.00043 0.09941 32 A6 0.08235 -0.08235 0.00080 0.10511 33 A7 -0.01842 0.01842 -0.00930 0.11495 34 A8 -0.00828 0.00828 0.00164 0.13002 35 A9 -0.03345 0.03345 0.00200 0.13975 36 A10 -0.00991 0.00991 -0.00357 0.15566 37 A11 0.02490 -0.02490 0.00126 0.17060 38 A12 0.05322 -0.05322 0.02291 0.17783 39 A13 -0.01358 0.01358 -0.01247 0.19640 40 A14 0.00346 -0.00346 0.00359 0.24980 41 A15 0.01010 -0.01010 0.00887 0.27484 42 A16 -0.01031 0.01031 -0.02199 0.29988 43 A17 0.00150 -0.00150 0.01293 0.30835 44 A18 0.00890 -0.00890 -0.01475 0.31256 45 A19 -0.00827 0.00827 0.02633 0.31909 46 A20 -0.00661 0.00661 0.00795 0.33682 47 A21 0.00121 -0.00121 -0.01203 0.34333 48 A22 0.00897 -0.00897 0.00346 0.34842 49 A23 0.00553 -0.00553 0.01678 0.35483 50 A24 -0.00094 0.00094 -0.00310 0.36069 51 A25 -0.03438 0.03438 -0.00904 0.37008 52 A26 -0.03527 0.03527 0.01010 0.37095 53 A27 0.01482 -0.01482 -0.00082 0.37595 54 A28 0.00547 -0.00547 -0.00112 0.38314 55 A29 -0.00243 0.00243 0.00924 0.39617 56 A30 0.02304 -0.02304 -0.00531 0.40174 57 A31 -0.00459 0.00459 -0.01158 0.40641 58 A32 0.00425 -0.00425 -0.01428 0.42205 59 A33 -0.00439 0.00439 -0.00550 0.55773 60 A34 0.00015 -0.00015 -0.03053 0.64333 61 A35 0.12287 -0.12287 0.05810 0.73256 62 A36 -0.00448 0.00448 0.01380 1.23968 63 A37 -0.02430 0.02430 0.05912 1.26400 64 A38 -0.02018 0.02018 0.000001000.00000 65 A39 -0.01211 0.01211 0.000001000.00000 66 A40 0.00640 -0.00640 0.000001000.00000 67 A41 0.04389 -0.04389 0.000001000.00000 68 A42 0.13328 -0.13328 0.000001000.00000 69 A43 -0.02572 0.02572 0.000001000.00000 70 A44 0.02542 -0.02542 0.000001000.00000 71 A45 -0.01581 0.01581 0.000001000.00000 72 A46 -0.03472 0.03472 0.000001000.00000 73 A47 -0.01629 0.01629 0.000001000.00000 74 A48 0.00372 -0.00372 0.000001000.00000 75 A49 0.01276 -0.01276 0.000001000.00000 76 A50 0.00690 -0.00690 0.000001000.00000 77 A51 0.09163 -0.09163 0.000001000.00000 78 D1 -0.00517 0.00517 0.000001000.00000 79 D2 0.00044 -0.00044 0.000001000.00000 80 D3 0.03923 -0.03923 0.000001000.00000 81 D4 0.04484 -0.04484 0.000001000.00000 82 D5 -0.03706 0.03706 0.000001000.00000 83 D6 -0.03145 0.03145 0.000001000.00000 84 D7 -0.05381 0.05381 0.000001000.00000 85 D8 -0.06894 0.06894 0.000001000.00000 86 D9 -0.06317 0.06317 0.000001000.00000 87 D10 -0.00425 0.00425 0.000001000.00000 88 D11 -0.01939 0.01939 0.000001000.00000 89 D12 -0.01361 0.01361 0.000001000.00000 90 D13 -0.05896 0.05896 0.000001000.00000 91 D14 -0.07410 0.07410 0.000001000.00000 92 D15 -0.06832 0.06832 0.000001000.00000 93 D16 0.06716 -0.06716 0.000001000.00000 94 D17 0.07756 -0.07756 0.000001000.00000 95 D18 -0.12972 0.12972 0.000001000.00000 96 D19 0.01881 -0.01881 0.000001000.00000 97 D20 0.02921 -0.02921 0.000001000.00000 98 D21 -0.17808 0.17808 0.000001000.00000 99 D22 0.04114 -0.04114 0.000001000.00000 100 D23 0.05154 -0.05154 0.000001000.00000 101 D24 -0.15574 0.15574 0.000001000.00000 102 D25 -0.00323 0.00323 0.000001000.00000 103 D26 -0.00182 0.00182 0.000001000.00000 104 D27 -0.03994 0.03994 0.000001000.00000 105 D28 -0.03852 0.03852 0.000001000.00000 106 D29 0.00010 -0.00010 0.000001000.00000 107 D30 0.00152 -0.00152 0.000001000.00000 108 D31 0.01886 -0.01886 0.000001000.00000 109 D32 0.02121 -0.02121 0.000001000.00000 110 D33 0.01661 -0.01661 0.000001000.00000 111 D34 -0.02170 0.02170 0.000001000.00000 112 D35 -0.01935 0.01935 0.000001000.00000 113 D36 -0.02395 0.02395 0.000001000.00000 114 D37 0.03041 -0.03041 0.000001000.00000 115 D38 0.03275 -0.03275 0.000001000.00000 116 D39 0.02816 -0.02816 0.000001000.00000 117 D40 0.04116 -0.04116 0.000001000.00000 118 D41 0.02025 -0.02025 0.000001000.00000 119 D42 0.13694 -0.13694 0.000001000.00000 120 D43 0.06285 -0.06285 0.000001000.00000 121 D44 0.04193 -0.04193 0.000001000.00000 122 D45 0.15863 -0.15863 0.000001000.00000 123 D46 0.04812 -0.04812 0.000001000.00000 124 D47 0.02721 -0.02721 0.000001000.00000 125 D48 0.14390 -0.14390 0.000001000.00000 126 D49 0.01538 -0.01538 0.000001000.00000 127 D50 0.00979 -0.00979 0.000001000.00000 128 D51 0.01389 -0.01389 0.000001000.00000 129 D52 0.00830 -0.00830 0.000001000.00000 130 D53 0.03216 -0.03216 0.000001000.00000 131 D54 0.03931 -0.03931 0.000001000.00000 132 D55 0.03183 -0.03183 0.000001000.00000 133 D56 0.02645 -0.02645 0.000001000.00000 134 D57 0.03245 -0.03245 0.000001000.00000 135 D58 0.02522 -0.02522 0.000001000.00000 136 D59 0.03236 -0.03236 0.000001000.00000 137 D60 0.03837 -0.03837 0.000001000.00000 138 D61 0.03113 -0.03113 0.000001000.00000 139 D62 0.01839 -0.01839 0.000001000.00000 140 D63 0.02440 -0.02440 0.000001000.00000 141 D64 0.01717 -0.01717 0.000001000.00000 142 D65 0.08598 -0.08598 0.000001000.00000 143 D66 -0.02236 0.02236 0.000001000.00000 144 D67 -0.00066 0.00066 0.000001000.00000 145 D68 -0.01286 0.01286 0.000001000.00000 146 D69 -0.02574 0.02574 0.000001000.00000 147 D70 -0.00404 0.00404 0.000001000.00000 148 D71 -0.01624 0.01624 0.000001000.00000 149 D72 -0.00019 0.00019 0.000001000.00000 150 D73 0.00284 -0.00284 0.000001000.00000 151 D74 -0.02066 0.02066 0.000001000.00000 152 D75 0.12779 -0.12779 0.000001000.00000 153 D76 0.09255 -0.09255 0.000001000.00000 154 D77 -0.14719 0.14719 0.000001000.00000 155 D78 0.00126 -0.00126 0.000001000.00000 156 D79 -0.03398 0.03398 0.000001000.00000 157 D80 -0.12122 0.12122 0.000001000.00000 158 D81 0.02723 -0.02723 0.000001000.00000 159 D82 -0.00801 0.00801 0.000001000.00000 160 D83 0.09901 -0.09901 0.000001000.00000 161 D84 0.06824 -0.06824 0.000001000.00000 162 D85 0.07845 -0.07845 0.000001000.00000 163 D86 0.08567 -0.08567 0.000001000.00000 164 D87 -0.00178 0.00178 0.000001000.00000 165 D88 0.00544 -0.00544 0.000001000.00000 166 D89 0.02193 -0.02193 0.000001000.00000 167 D90 0.02915 -0.02915 0.000001000.00000 168 D91 0.00180 -0.00180 0.000001000.00000 169 D92 -0.00444 0.00444 0.000001000.00000 RFO step: Lambda0=4.904220321D-03 Lambda=-5.92975288D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.02190600 RMS(Int)= 0.00061324 Iteration 2 RMS(Cart)= 0.00068314 RMS(Int)= 0.00029591 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00029591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76474 -0.05367 0.00000 -0.06509 -0.06509 2.69965 R2 2.07017 0.00595 0.00000 0.00271 0.00271 2.07288 R3 2.90332 -0.02740 0.00000 -0.01422 -0.01405 2.88927 R4 5.05384 0.02588 0.00000 0.13994 0.13997 5.19381 R5 2.77602 -0.02754 0.00000 -0.06918 -0.06908 2.70695 R6 2.06867 0.00710 0.00000 0.00280 0.00280 2.07147 R7 2.90936 -0.03416 0.00000 -0.01806 -0.01784 2.89152 R8 4.23141 0.05592 0.00000 0.17167 0.17177 4.40318 R9 2.58170 0.03796 0.00000 0.04819 0.04830 2.63000 R10 2.05963 0.00577 0.00000 0.00276 0.00276 2.06239 R11 2.05923 0.00525 0.00000 0.00247 0.00247 2.06170 R12 2.08555 0.00612 0.00000 0.00635 0.00635 2.09190 R13 2.08108 0.01250 0.00000 0.00692 0.00692 2.08800 R14 2.91683 -0.02104 0.00000 -0.01001 -0.00978 2.90704 R15 6.91635 -0.00710 0.00000 -0.08763 -0.08797 6.82838 R16 2.08075 0.01313 0.00000 0.00592 0.00592 2.08667 R17 2.08287 0.01149 0.00000 0.00475 0.00475 2.08762 R18 2.85600 0.01683 0.00000 -0.00269 -0.00253 2.85347 R19 2.62662 0.00613 0.00000 0.00274 0.00257 2.62920 R20 2.27687 0.07345 0.00000 0.00405 0.00405 2.28092 R21 2.79630 -0.04526 0.00000 -0.07424 -0.07431 2.72199 R22 2.07755 0.00582 0.00000 0.00121 0.00136 2.07891 R23 2.85746 -0.01564 0.00000 0.00709 0.00707 2.86453 R24 2.07210 0.00028 0.00000 0.00361 0.00361 2.07570 R25 2.64058 0.00586 0.00000 0.00488 0.00461 2.64518 R26 2.27624 0.05940 0.00000 0.00173 0.00173 2.27797 A1 2.00859 0.00584 0.00000 0.01347 0.01328 2.02187 A2 1.93299 0.00358 0.00000 0.02939 0.02838 1.96137 A3 1.99962 0.00268 0.00000 -0.01764 -0.01712 1.98250 A4 1.95527 -0.00019 0.00000 0.00128 0.00085 1.95612 A5 1.86647 -0.00352 0.00000 -0.00230 -0.00259 1.86388 A6 1.67332 -0.01147 0.00000 -0.03320 -0.03268 1.64064 A7 1.99927 0.00749 0.00000 0.01545 0.01477 2.01404 A8 1.93125 -0.00279 0.00000 0.03698 0.03576 1.96701 A9 1.99801 -0.00101 0.00000 -0.01496 -0.01448 1.98353 A10 1.96601 -0.00016 0.00000 0.00927 0.00822 1.97423 A11 1.71978 -0.00262 0.00000 -0.01455 -0.01454 1.70524 A12 1.83502 -0.00154 0.00000 -0.04404 -0.04347 1.79156 A13 2.01711 0.00144 0.00000 0.00666 0.00648 2.02359 A14 2.12169 -0.00386 0.00000 0.00883 0.00885 2.13054 A15 2.14431 0.00238 0.00000 -0.01567 -0.01564 2.12867 A16 2.01108 -0.00609 0.00000 0.00427 0.00400 2.01508 A17 2.12787 -0.00015 0.00000 0.01134 0.01143 2.13929 A18 2.14412 0.00626 0.00000 -0.01583 -0.01574 2.12838 A19 1.92299 0.00043 0.00000 0.00909 0.00947 1.93245 A20 1.89374 -0.00194 0.00000 -0.01255 -0.01239 1.88136 A21 1.92280 0.00194 0.00000 0.00763 0.00707 1.92988 A22 1.86510 -0.00147 0.00000 0.00232 0.00217 1.86727 A23 1.92869 0.00047 0.00000 -0.00300 -0.00289 1.92579 A24 1.92946 0.00042 0.00000 -0.00385 -0.00381 1.92565 A25 1.63920 0.00708 0.00000 0.04014 0.04021 1.67941 A26 1.93652 0.01063 0.00000 0.00684 0.00669 1.94321 A27 1.88685 -0.00864 0.00000 -0.00489 -0.00486 1.88200 A28 1.91224 0.00099 0.00000 0.00097 0.00100 1.91324 A29 1.92862 0.00070 0.00000 -0.00711 -0.00721 1.92140 A30 1.92835 -0.00679 0.00000 0.00245 0.00262 1.93097 A31 1.86960 0.00277 0.00000 0.00141 0.00139 1.87099 A32 1.90977 0.00369 0.00000 -0.00588 -0.00568 1.90409 A33 2.26248 0.01919 0.00000 0.00788 0.00769 2.27018 A34 2.11093 -0.02292 0.00000 -0.00205 -0.00223 2.10870 A35 1.15298 0.06105 0.00000 -0.01373 -0.01333 1.13966 A36 1.95407 -0.01334 0.00000 -0.00728 -0.00764 1.94644 A37 2.29609 -0.01106 0.00000 -0.02665 -0.02637 2.26972 A38 1.84486 -0.00703 0.00000 0.01314 0.01279 1.85765 A39 1.91669 -0.03530 0.00000 0.02648 0.02589 1.94259 A40 2.01035 0.01919 0.00000 0.02416 0.02312 2.03348 A41 1.64451 0.01410 0.00000 0.00969 0.00964 1.65416 A42 1.00855 0.03954 0.00000 -0.01795 -0.01771 0.99084 A43 2.60026 -0.01793 0.00000 -0.02713 -0.02698 2.57328 A44 1.83565 0.01757 0.00000 0.01031 0.01041 1.84606 A45 2.03829 0.00410 0.00000 0.01767 0.01747 2.05575 A46 1.91045 -0.03601 0.00000 0.00690 0.00654 1.91699 A47 1.91105 0.00193 0.00000 -0.00939 -0.00944 1.90161 A48 2.27486 0.01404 0.00000 0.01362 0.01357 2.28843 A49 2.09685 -0.01662 0.00000 -0.00471 -0.00474 2.09211 A50 1.92178 -0.01673 0.00000 -0.00969 -0.00993 1.91185 A51 0.81439 0.01090 0.00000 0.03241 0.03202 0.84640 D1 -3.11016 -0.00382 0.00000 -0.00151 -0.00136 -3.11152 D2 0.01517 -0.00241 0.00000 -0.01642 -0.01628 -0.00112 D3 0.93319 -0.01175 0.00000 -0.04113 -0.04134 0.89186 D4 -2.22466 -0.01034 0.00000 -0.05604 -0.05626 -2.28092 D5 -0.93557 -0.00128 0.00000 -0.00852 -0.00860 -0.94417 D6 2.18976 0.00012 0.00000 -0.02343 -0.02352 2.16624 D7 -0.88624 0.00107 0.00000 0.02696 0.02731 -0.85894 D8 1.23118 0.00290 0.00000 0.01923 0.01935 1.25053 D9 -3.02015 0.00191 0.00000 0.01869 0.01884 -3.00131 D10 3.12856 -0.00976 0.00000 -0.01732 -0.01707 3.11148 D11 -1.03721 -0.00793 0.00000 -0.02505 -0.02503 -1.06223 D12 0.99465 -0.00892 0.00000 -0.02559 -0.02554 0.96911 D13 1.19204 -0.00038 0.00000 0.00059 0.00077 1.19281 D14 -2.97372 0.00145 0.00000 -0.00715 -0.00718 -2.98091 D15 -0.94186 0.00046 0.00000 -0.00769 -0.00770 -0.94956 D16 0.71018 -0.00289 0.00000 -0.00257 -0.00255 0.70764 D17 -1.12748 -0.01102 0.00000 -0.01038 -0.01045 -1.13793 D18 -2.41055 -0.02636 0.00000 -0.02264 -0.02254 -2.43308 D19 2.95811 0.00402 0.00000 0.00013 0.00013 2.95824 D20 1.12045 -0.00411 0.00000 -0.00768 -0.00778 1.11267 D21 -0.16262 -0.01945 0.00000 -0.01994 -0.01986 -0.18248 D22 -1.31477 -0.00150 0.00000 -0.01186 -0.01180 -1.32657 D23 3.13076 -0.00963 0.00000 -0.01967 -0.01970 3.11105 D24 1.84769 -0.02497 0.00000 -0.03193 -0.03179 1.81590 D25 3.10421 -0.00121 0.00000 -0.01323 -0.01347 3.09074 D26 -0.02457 0.00243 0.00000 0.00297 0.00279 -0.02178 D27 -0.93368 0.00244 0.00000 0.04551 0.04581 -0.88788 D28 2.22072 0.00608 0.00000 0.06171 0.06208 2.28279 D29 1.13577 -0.00226 0.00000 0.00530 0.00531 1.14108 D30 -1.99301 0.00139 0.00000 0.02150 0.02158 -1.97143 D31 3.02081 -0.00121 0.00000 -0.04404 -0.04439 2.97642 D32 -1.22607 -0.00386 0.00000 -0.04343 -0.04374 -1.26980 D33 0.88838 -0.00338 0.00000 -0.05141 -0.05192 0.83645 D34 -0.99924 0.00652 0.00000 0.01644 0.01656 -0.98268 D35 1.03707 0.00387 0.00000 0.01705 0.01721 1.05428 D36 -3.13168 0.00435 0.00000 0.00907 0.00903 -3.12265 D37 0.85480 0.00263 0.00000 -0.01924 -0.01901 0.83579 D38 2.89111 -0.00002 0.00000 -0.01864 -0.01836 2.87275 D39 -1.27763 0.00046 0.00000 -0.02661 -0.02655 -1.30418 D40 0.53056 0.01392 0.00000 0.00710 0.00711 0.53767 D41 -1.18098 -0.00425 0.00000 -0.00610 -0.00612 -1.18710 D42 2.20370 0.02066 0.00000 0.04157 0.04093 2.24462 D43 -1.59879 0.00712 0.00000 0.00476 0.00508 -1.59371 D44 2.97286 -0.01106 0.00000 -0.00843 -0.00816 2.96470 D45 0.07435 0.01386 0.00000 0.03924 0.03889 0.11325 D46 2.65363 0.00875 0.00000 0.01352 0.01350 2.66713 D47 0.94209 -0.00943 0.00000 0.00032 0.00026 0.94235 D48 -1.95642 0.01548 0.00000 0.04799 0.04731 -1.90910 D49 -0.00273 0.00388 0.00000 0.00080 0.00087 -0.00186 D50 -3.12789 0.00253 0.00000 0.01558 0.01541 -3.11248 D51 3.12587 0.00013 0.00000 -0.01543 -0.01518 3.11069 D52 0.00071 -0.00122 0.00000 -0.00065 -0.00064 0.00007 D53 -0.45373 -0.00564 0.00000 -0.01478 -0.01437 -0.46810 D54 -2.50783 -0.00272 0.00000 -0.00602 -0.00591 -2.51373 D55 1.67522 -0.00259 0.00000 -0.00107 -0.00098 1.67424 D56 -0.00496 -0.00393 0.00000 0.01680 0.01681 0.01186 D57 -2.09765 -0.00049 0.00000 0.02314 0.02330 -2.07435 D58 2.11955 -0.00011 0.00000 0.02432 0.02446 2.14401 D59 -2.13402 -0.00609 0.00000 0.00223 0.00202 -2.13200 D60 2.05647 -0.00265 0.00000 0.00858 0.00851 2.06498 D61 -0.00951 -0.00227 0.00000 0.00975 0.00967 0.00016 D62 2.08801 -0.00482 0.00000 0.00363 0.00350 2.09151 D63 -0.00469 -0.00139 0.00000 0.00998 0.00999 0.00530 D64 -2.07067 -0.00101 0.00000 0.01115 0.01115 -2.05952 D65 -0.49124 -0.00712 0.00000 -0.01707 -0.01668 -0.50792 D66 -1.89123 0.00943 0.00000 0.00412 0.00434 -1.88689 D67 -0.01552 0.00681 0.00000 -0.01101 -0.01122 -0.02674 D68 2.16322 0.00476 0.00000 0.04246 0.04260 2.20582 D69 1.25331 0.02324 0.00000 0.02401 0.02425 1.27756 D70 3.12902 0.02061 0.00000 0.00889 0.00869 3.13771 D71 -0.97542 0.01856 0.00000 0.06235 0.06251 -0.91291 D72 0.04558 0.00133 0.00000 0.02294 0.02303 0.06861 D73 -3.09867 -0.01098 0.00000 0.00509 0.00531 -3.09335 D74 0.19746 0.00655 0.00000 0.00074 0.00068 0.19814 D75 1.20514 0.05005 0.00000 -0.01613 -0.01596 1.18918 D76 -2.95617 0.01971 0.00000 0.01167 0.01219 -2.94399 D77 -1.02524 -0.05559 0.00000 0.01251 0.01232 -1.01292 D78 -0.01756 -0.01210 0.00000 -0.00436 -0.00431 -0.02187 D79 2.10431 -0.04243 0.00000 0.02344 0.02383 2.12814 D80 3.13868 -0.01767 0.00000 -0.04540 -0.04620 3.09248 D81 -2.13683 0.02582 0.00000 -0.06227 -0.06283 -2.19966 D82 -0.01495 -0.00451 0.00000 -0.03447 -0.03469 -0.04964 D83 2.26794 0.02993 0.00000 -0.02897 -0.02960 2.23835 D84 -1.93537 0.00767 0.00000 0.02395 0.02448 -1.91089 D85 1.53553 0.03258 0.00000 0.01760 0.01746 1.55299 D86 -1.63787 0.00755 0.00000 -0.00070 -0.00083 -1.63870 D87 0.04552 0.01402 0.00000 0.01827 0.01835 0.06387 D88 -3.12787 -0.01101 0.00000 -0.00003 0.00006 -3.12781 D89 -2.15765 0.01927 0.00000 -0.01390 -0.01400 -2.17164 D90 0.95215 -0.00576 0.00000 -0.03219 -0.03229 0.91986 D91 -0.05730 -0.00915 0.00000 -0.02542 -0.02534 -0.08264 D92 3.11231 0.01230 0.00000 -0.00969 -0.00985 3.10246 Item Value Threshold Converged? Maximum Force 0.073449 0.000450 NO RMS Force 0.017750 0.000300 NO Maximum Displacement 0.084420 0.001800 NO RMS Displacement 0.021878 0.001200 NO Predicted change in Energy=-3.663320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148736 1.326556 0.221140 2 6 0 -1.157184 -1.305853 0.213279 3 6 0 -1.013291 -0.684347 1.495835 4 6 0 -1.009979 0.707375 1.501077 5 1 0 -1.117453 2.423008 0.214445 6 1 0 -1.108665 -2.400952 0.213435 7 1 0 -0.885625 -1.265856 2.410517 8 1 0 -0.879523 1.280895 2.419957 9 6 0 -2.345979 -0.757348 -0.578678 10 1 0 -2.328891 -1.131647 -1.620324 11 1 0 -3.269875 -1.143852 -0.111897 12 6 0 -2.342405 0.780911 -0.563121 13 1 0 -3.262873 1.157482 -0.083294 14 1 0 -2.323752 1.180648 -1.592816 15 6 0 0.997319 -0.951259 0.244043 16 6 0 0.636281 -0.913979 -1.221678 17 6 0 0.700400 0.468153 -1.622170 18 6 0 1.070706 1.242404 -0.372695 19 8 0 1.293737 0.338732 0.672767 20 1 0 1.246493 -1.622101 -1.801720 21 1 0 1.383260 0.732912 -2.440781 22 8 0 1.071632 -1.887336 1.002402 23 8 0 1.231576 2.423061 -0.190275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.632434 0.000000 3 C 2.384727 1.432454 0.000000 4 C 1.428592 2.394406 1.391736 0.000000 5 H 1.096918 3.729072 3.362806 2.147177 0.000000 6 H 3.727731 1.096173 2.144849 3.365926 4.823967 7 H 3.403409 2.214317 1.091372 2.176277 4.299324 8 H 2.215707 3.411421 2.175793 1.091003 2.495058 9 C 2.532933 1.530126 2.466777 2.873271 3.500425 10 H 3.290367 2.182967 3.411939 3.855473 4.179656 11 H 3.273081 2.143699 2.808579 3.337042 4.178744 12 C 1.528934 2.522326 2.855316 2.457983 2.191255 13 H 2.142625 3.254212 3.308565 2.790763 2.508591 14 H 2.166192 3.287179 3.838656 3.394430 2.502959 15 C 3.129619 2.183705 2.383438 2.891444 3.982313 16 C 3.207492 2.330061 3.187270 3.571044 4.034044 17 C 2.748445 3.156991 3.739913 3.568935 3.240247 18 C 2.299052 3.435181 3.398060 2.850706 2.554721 19 O 2.673095 2.987106 2.654526 2.475703 3.219954 20 H 4.303912 3.152443 4.106077 4.628886 5.100594 21 H 3.721456 4.201720 4.821723 4.611560 4.019976 22 O 3.983655 2.434843 2.457145 3.363675 4.898167 23 O 2.652823 4.446777 4.187885 3.290717 2.383640 6 7 8 9 10 6 H 0.000000 7 H 2.483014 0.000000 8 H 4.298517 2.546776 0.000000 9 C 2.204501 3.365486 3.911105 0.000000 10 H 2.542196 4.283539 4.923911 1.106987 0.000000 11 H 2.521303 3.473054 4.243049 1.104922 1.777906 12 C 3.499915 3.892812 3.359876 1.538342 2.185346 13 H 4.170265 4.212240 3.458592 2.180062 2.911167 14 H 4.191281 4.907164 4.265934 2.187418 2.312464 15 C 2.556895 2.887570 3.638634 3.448494 3.817339 16 C 2.704713 3.953840 4.514050 3.054809 2.999757 17 C 3.856673 4.667422 4.415372 3.445454 3.425780 18 C 4.285702 4.226684 3.406433 3.964236 4.330122 19 O 3.672654 3.216224 2.943367 4.001879 4.532518 20 H 3.195970 4.734530 5.547061 3.892234 3.613423 21 H 4.803712 5.716467 5.389550 4.426683 4.234359 22 O 2.374861 2.489956 3.981729 3.931508 4.360426 23 O 5.376877 4.985455 3.546068 4.802578 5.230479 11 12 13 14 15 11 H 0.000000 12 C 2.183693 0.000000 13 H 2.301522 1.104219 0.000000 14 H 2.914029 1.104721 1.777960 0.000000 15 C 4.286342 3.847816 4.764785 4.352998 0.000000 16 C 4.067248 3.489831 4.559635 3.645134 1.509992 17 C 4.543409 3.236984 4.307070 3.107090 2.363397 18 C 4.960128 3.449430 4.344061 3.607610 2.279892 19 O 4.862130 3.865808 4.690914 4.350622 1.391310 20 H 4.845802 4.493193 5.568972 4.543753 2.167316 21 H 5.531510 4.172348 5.227289 3.829027 3.192751 22 O 4.543469 4.607175 5.407179 5.260828 1.207010 23 O 5.743872 3.950824 4.670461 4.018839 3.410212 16 17 18 19 20 16 C 0.000000 17 C 1.440415 0.000000 18 C 2.357856 1.515843 0.000000 19 O 2.364414 2.373928 1.399770 0.000000 20 H 1.100111 2.167860 3.205994 3.157559 0.000000 21 H 2.180926 1.098416 2.152731 3.139677 2.444011 22 O 2.466473 3.546058 3.418504 2.261276 2.822061 23 O 3.543163 2.480753 1.205449 2.256797 4.354343 21 22 23 21 H 0.000000 22 O 4.338009 0.000000 23 O 2.818578 4.475219 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 -0.447662 -1.460262 -0.474016 2 6 0 -1.413842 0.884336 0.232430 3 6 0 -1.208604 0.689394 -1.171778 4 6 0 -0.698993 -0.550351 -1.546290 5 1 0 -0.018392 -2.428564 -0.759230 6 1 0 -1.768140 1.880456 0.521936 7 1 0 -1.412553 1.474659 -1.901748 8 1 0 -0.479946 -0.794005 -2.586933 9 6 0 -2.216562 -0.248913 0.874827 10 1 0 -2.212006 -0.155714 1.977874 11 1 0 -3.266678 -0.147042 0.546601 12 6 0 -1.654547 -1.616906 0.451473 13 1 0 -2.424979 -2.191747 -0.091934 14 1 0 -1.367901 -2.211177 1.337523 15 6 0 0.701249 1.400680 0.064066 16 6 0 0.557582 0.880871 1.474468 17 6 0 1.168610 -0.423399 1.492334 18 6 0 1.642567 -0.675786 0.074785 19 8 0 1.393561 0.464654 -0.697711 20 1 0 0.932728 1.608968 2.208895 21 1 0 1.994057 -0.592538 2.196995 22 8 0 0.337602 2.444857 -0.420010 23 8 0 2.199464 -1.624670 -0.417751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1581780 1.0162270 0.8063730 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 478.9987975684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 0.007708 -0.007608 0.020936 Ang= 2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6270690. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8426928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 5.94D-15 for 1660 724. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-12 for 1335 1297. Error on total polarization charges = -0.00034 SCF Done: E(RAM1) = 0.104052173731 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=7735018. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.67D-01 Max=3.82D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.69D-02 Max=7.48D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.14D-02 Max=1.76D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.60D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.20D-04 Max=3.25D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.00D-05 Max=7.27D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.49D-05 Max=2.41D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.84D-06 Max=4.22D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-07 Max=1.20D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.14D-07 Max=7.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=2.09D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=3.19D-09 Max=2.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 150.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.081181764 -0.003333207 0.060263041 2 6 -0.100331265 0.000884892 0.041912864 3 6 -0.024722792 -0.023746628 -0.035386369 4 6 -0.009648892 0.036416483 -0.045611001 5 1 0.010904054 0.004707196 -0.008053088 6 1 0.008209581 -0.005582712 -0.008239568 7 1 0.009241572 -0.003862649 0.001951922 8 1 0.010094301 0.003549070 0.001575219 9 6 0.040361910 0.017386733 -0.000564009 10 1 0.002042420 -0.002332274 -0.007560918 11 1 -0.007624882 -0.004072264 0.006668058 12 6 0.041928778 -0.017333839 -0.003101771 13 1 -0.007916276 0.004545945 0.007101970 14 1 0.000604076 0.002193702 -0.009742961 15 6 0.006806756 0.019264119 -0.054678469 16 6 0.051872069 0.078766676 -0.003381659 17 6 0.044250478 -0.065135774 0.056919169 18 6 -0.025714549 -0.042635928 -0.043887112 19 8 0.023936338 0.005444233 0.020307298 20 1 -0.029434549 -0.017026217 -0.010455628 21 1 -0.028287869 0.009273310 -0.021100583 22 8 0.044402749 -0.041796258 0.040014367 23 8 0.020207757 0.044425391 0.015049228 ------------------------------------------------------------------- Cartesian Forces: Max 0.100331265 RMS 0.032009162 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060293147 RMS 0.015263672 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01669 -0.01541 -0.00259 0.00071 0.00299 Eigenvalues --- 0.00807 0.01076 0.01105 0.01428 0.01742 Eigenvalues --- 0.01985 0.02184 0.02550 0.02665 0.03040 Eigenvalues --- 0.03186 0.03230 0.03441 0.03773 0.03777 Eigenvalues --- 0.03986 0.04259 0.04579 0.05217 0.05704 Eigenvalues --- 0.06112 0.06913 0.07167 0.08030 0.08542 Eigenvalues --- 0.10219 0.10709 0.11319 0.12704 0.14027 Eigenvalues --- 0.15197 0.17142 0.17707 0.22134 0.26312 Eigenvalues --- 0.28773 0.30685 0.31409 0.31871 0.33758 Eigenvalues --- 0.34357 0.34517 0.35051 0.35863 0.36230 Eigenvalues --- 0.36883 0.37295 0.37703 0.38390 0.39829 Eigenvalues --- 0.40923 0.43997 0.45551 0.57075 0.61945 Eigenvalues --- 0.68820 1.23034 1.243561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D89 D90 D24 A43 1 0.30726 -0.29036 -0.28472 -0.28371 -0.28035 D21 D18 D79 A45 D82 1 -0.28019 -0.25364 0.22492 0.20430 0.17237 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03234 -0.03234 0.00898 -0.01541 2 R2 -0.00099 0.00099 0.01763 -0.01669 3 R3 0.01263 -0.01263 -0.00732 -0.00259 4 R4 -0.55762 0.55762 0.00299 0.00071 5 R5 0.02766 -0.02766 -0.01272 0.00299 6 R6 -0.00076 0.00076 0.00766 0.00807 7 R7 -0.00050 0.00050 -0.00338 0.01076 8 R8 -0.47781 0.47781 0.00630 0.01105 9 R9 -0.03368 0.03368 -0.00071 0.01428 10 R10 -0.00163 0.00163 -0.00371 0.01742 11 R11 -0.00152 0.00152 -0.00052 0.01985 12 R12 -0.01388 0.01388 0.01044 0.02184 13 R13 -0.00375 0.00375 -0.00177 0.02550 14 R14 0.02569 -0.02569 -0.00369 0.02665 15 R15 -0.30592 0.30592 0.00055 0.03040 16 R16 -0.00312 0.00312 -0.00083 0.03186 17 R17 -0.00278 0.00278 -0.00621 0.03230 18 R18 0.00868 -0.00868 -0.00535 0.03441 19 R19 0.01173 -0.01173 -0.00847 0.03773 20 R20 -0.00282 0.00282 -0.00241 0.03777 21 R21 0.01765 -0.01765 0.00015 0.03986 22 R22 -0.00592 0.00592 -0.00296 0.04259 23 R23 -0.00611 0.00611 0.00852 0.04579 24 R24 0.00004 -0.00004 -0.00362 0.05217 25 R25 0.00144 -0.00144 -0.00900 0.05704 26 R26 -0.00237 0.00237 -0.00977 0.06112 27 A1 -0.02751 0.02751 -0.00487 0.06913 28 A2 -0.00791 0.00791 -0.00066 0.07167 29 A3 -0.03722 0.03722 0.00445 0.08030 30 A4 -0.01198 0.01198 0.01011 0.08542 31 A5 0.01822 -0.01822 -0.00136 0.10219 32 A6 0.08803 -0.08803 0.00023 0.10709 33 A7 -0.02071 0.02071 -0.00561 0.11319 34 A8 -0.01241 0.01241 0.00114 0.12704 35 A9 -0.03062 0.03062 -0.00205 0.14027 36 A10 -0.00913 0.00913 -0.00145 0.15197 37 A11 0.02536 -0.02536 0.01491 0.17142 38 A12 0.06076 -0.06076 -0.00923 0.17707 39 A13 -0.01495 0.01495 -0.00435 0.22134 40 A14 0.00219 -0.00219 0.00356 0.26312 41 A15 0.01277 -0.01277 0.00115 0.28773 42 A16 -0.01020 0.01020 0.00082 0.30685 43 A17 -0.00048 0.00048 0.00041 0.31409 44 A18 0.01088 -0.01088 0.00891 0.31871 45 A19 -0.00935 0.00935 0.00973 0.33758 46 A20 -0.00532 0.00532 0.01471 0.34357 47 A21 0.00084 -0.00084 0.01981 0.34517 48 A22 0.00938 -0.00938 -0.00223 0.35051 49 A23 0.00446 -0.00446 0.01609 0.35863 50 A24 0.00000 0.00000 0.00034 0.36230 51 A25 -0.04282 0.04282 0.00517 0.36883 52 A26 -0.03776 0.03776 0.00523 0.37295 53 A27 0.01569 -0.01569 0.01720 0.37703 54 A28 0.00597 -0.00597 0.02156 0.38390 55 A29 -0.00106 0.00106 -0.00924 0.39829 56 A30 0.02319 -0.02319 0.00838 0.40923 57 A31 -0.00495 0.00495 -0.00516 0.43997 58 A32 0.00430 -0.00430 -0.02189 0.45551 59 A33 -0.00510 0.00510 -0.00497 0.57075 60 A34 0.00090 -0.00090 -0.04341 0.61945 61 A35 0.12073 -0.12073 0.03657 0.68820 62 A36 -0.00354 0.00354 -0.00358 1.23034 63 A37 -0.02027 0.02027 0.04807 1.24356 64 A38 -0.02159 0.02159 0.000001000.00000 65 A39 -0.01266 0.01266 0.000001000.00000 66 A40 -0.00020 0.00020 0.000001000.00000 67 A41 0.04135 -0.04135 0.000001000.00000 68 A42 0.13104 -0.13104 0.000001000.00000 69 A43 -0.02025 0.02025 0.000001000.00000 70 A44 0.02366 -0.02366 0.000001000.00000 71 A45 -0.02100 0.02100 0.000001000.00000 72 A46 -0.02996 0.02996 0.000001000.00000 73 A47 -0.01473 0.01473 0.000001000.00000 74 A48 0.00177 -0.00177 0.000001000.00000 75 A49 0.01336 -0.01336 0.000001000.00000 76 A50 0.00890 -0.00890 0.000001000.00000 77 A51 0.08385 -0.08385 0.000001000.00000 78 D1 -0.00437 0.00437 0.000001000.00000 79 D2 0.00301 -0.00301 0.000001000.00000 80 D3 0.04741 -0.04741 0.000001000.00000 81 D4 0.05479 -0.05479 0.000001000.00000 82 D5 -0.03520 0.03520 0.000001000.00000 83 D6 -0.02782 0.02782 0.000001000.00000 84 D7 -0.05967 0.05967 0.000001000.00000 85 D8 -0.07378 0.07378 0.000001000.00000 86 D9 -0.06772 0.06772 0.000001000.00000 87 D10 -0.00198 0.00198 0.000001000.00000 88 D11 -0.01609 0.01609 0.000001000.00000 89 D12 -0.01003 0.01003 0.000001000.00000 90 D13 -0.05961 0.05961 0.000001000.00000 91 D14 -0.07373 0.07373 0.000001000.00000 92 D15 -0.06767 0.06767 0.000001000.00000 93 D16 0.06701 -0.06701 0.000001000.00000 94 D17 0.07863 -0.07863 0.000001000.00000 95 D18 -0.11660 0.11660 0.000001000.00000 96 D19 0.01782 -0.01782 0.000001000.00000 97 D20 0.02943 -0.02943 0.000001000.00000 98 D21 -0.16580 0.16580 0.000001000.00000 99 D22 0.04094 -0.04094 0.000001000.00000 100 D23 0.05256 -0.05256 0.000001000.00000 101 D24 -0.14267 0.14267 0.000001000.00000 102 D25 -0.00150 0.00150 0.000001000.00000 103 D26 -0.00201 0.00201 0.000001000.00000 104 D27 -0.04823 0.04823 0.000001000.00000 105 D28 -0.04873 0.04873 0.000001000.00000 106 D29 0.00047 -0.00047 0.000001000.00000 107 D30 -0.00004 0.00004 0.000001000.00000 108 D31 0.02560 -0.02560 0.000001000.00000 109 D32 0.02863 -0.02863 0.000001000.00000 110 D33 0.02579 -0.02579 0.000001000.00000 111 D34 -0.02565 0.02565 0.000001000.00000 112 D35 -0.02263 0.02263 0.000001000.00000 113 D36 -0.02546 0.02546 0.000001000.00000 114 D37 0.03033 -0.03033 0.000001000.00000 115 D38 0.03335 -0.03335 0.000001000.00000 116 D39 0.03052 -0.03052 0.000001000.00000 117 D40 0.03648 -0.03648 0.000001000.00000 118 D41 0.02027 -0.02027 0.000001000.00000 119 D42 0.12124 -0.12124 0.000001000.00000 120 D43 0.05885 -0.05885 0.000001000.00000 121 D44 0.04265 -0.04265 0.000001000.00000 122 D45 0.14362 -0.14362 0.000001000.00000 123 D46 0.04478 -0.04478 0.000001000.00000 124 D47 0.02857 -0.02857 0.000001000.00000 125 D48 0.12954 -0.12954 0.000001000.00000 126 D49 0.01588 -0.01588 0.000001000.00000 127 D50 0.00877 -0.00877 0.000001000.00000 128 D51 0.01620 -0.01620 0.000001000.00000 129 D52 0.00909 -0.00909 0.000001000.00000 130 D53 0.03522 -0.03522 0.000001000.00000 131 D54 0.04115 -0.04115 0.000001000.00000 132 D55 0.03296 -0.03296 0.000001000.00000 133 D56 0.02423 -0.02423 0.000001000.00000 134 D57 0.02953 -0.02953 0.000001000.00000 135 D58 0.02197 -0.02197 0.000001000.00000 136 D59 0.03246 -0.03246 0.000001000.00000 137 D60 0.03776 -0.03776 0.000001000.00000 138 D61 0.03020 -0.03020 0.000001000.00000 139 D62 0.01816 -0.01816 0.000001000.00000 140 D63 0.02346 -0.02346 0.000001000.00000 141 D64 0.01590 -0.01590 0.000001000.00000 142 D65 0.08526 -0.08526 0.000001000.00000 143 D66 -0.02332 0.02332 0.000001000.00000 144 D67 0.00183 -0.00183 0.000001000.00000 145 D68 -0.02264 0.02264 0.000001000.00000 146 D69 -0.02894 0.02894 0.000001000.00000 147 D70 -0.00380 0.00380 0.000001000.00000 148 D71 -0.02826 0.02826 0.000001000.00000 149 D72 -0.00465 0.00465 0.000001000.00000 150 D73 0.00027 -0.00027 0.000001000.00000 151 D74 -0.02050 0.02050 0.000001000.00000 152 D75 0.12580 -0.12580 0.000001000.00000 153 D76 0.09119 -0.09119 0.000001000.00000 154 D77 -0.14454 0.14454 0.000001000.00000 155 D78 0.00176 -0.00176 0.000001000.00000 156 D79 -0.03285 0.03285 0.000001000.00000 157 D80 -0.11014 0.11014 0.000001000.00000 158 D81 0.03617 -0.03617 0.000001000.00000 159 D82 0.00156 -0.00156 0.000001000.00000 160 D83 0.10494 -0.10494 0.000001000.00000 161 D84 0.06483 -0.06483 0.000001000.00000 162 D85 0.07428 -0.07428 0.000001000.00000 163 D86 0.08404 -0.08404 0.000001000.00000 164 D87 -0.00515 0.00515 0.000001000.00000 165 D88 0.00461 -0.00461 0.000001000.00000 166 D89 0.02407 -0.02407 0.000001000.00000 167 D90 0.03383 -0.03383 0.000001000.00000 168 D91 0.00677 -0.00677 0.000001000.00000 169 D92 -0.00144 0.00144 0.000001000.00000 RFO step: Lambda0=4.123894604D-03 Lambda=-4.19962525D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.04077088 RMS(Int)= 0.00361508 Iteration 2 RMS(Cart)= 0.00266423 RMS(Int)= 0.00225414 Iteration 3 RMS(Cart)= 0.00003406 RMS(Int)= 0.00225394 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00225394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69965 -0.04548 0.00000 -0.04003 -0.03946 2.66019 R2 2.07288 0.00506 0.00000 0.00229 0.00229 2.07517 R3 2.88927 -0.02251 0.00000 -0.01387 -0.01492 2.87435 R4 5.19381 0.03128 0.00000 -0.05688 -0.05579 5.13802 R5 2.70695 -0.02498 0.00000 -0.04804 -0.05004 2.65690 R6 2.07147 0.00594 0.00000 0.00272 0.00272 2.07419 R7 2.89152 -0.02924 0.00000 -0.02035 -0.01823 2.87329 R8 4.40318 0.05939 0.00000 0.06425 0.06536 4.46853 R9 2.63000 0.03430 0.00000 0.03190 0.03026 2.66026 R10 2.06239 0.00477 0.00000 0.00201 0.00201 2.06441 R11 2.06170 0.00440 0.00000 0.00196 0.00196 2.06365 R12 2.09190 0.00478 0.00000 0.00199 0.00135 2.09325 R13 2.08800 0.01061 0.00000 0.00703 0.00703 2.09503 R14 2.90704 -0.01663 0.00000 -0.00267 -0.00211 2.90494 R15 6.82838 -0.00606 0.00000 -0.18956 -0.19084 6.63754 R16 2.08667 0.01123 0.00000 0.00679 0.00679 2.09346 R17 2.08762 0.00989 0.00000 0.00520 0.00520 2.09282 R18 2.85347 0.01312 0.00000 -0.00354 -0.00363 2.84984 R19 2.62920 0.00687 0.00000 0.00999 0.00951 2.63870 R20 2.28092 0.06029 0.00000 0.00373 0.00373 2.28464 R21 2.72199 -0.03889 0.00000 -0.05232 -0.05163 2.67036 R22 2.07891 0.00505 0.00000 -0.00061 0.00035 2.07926 R23 2.86453 -0.01248 0.00000 0.00490 0.00522 2.86975 R24 2.07570 0.00037 0.00000 -0.00114 -0.00114 2.07456 R25 2.64518 0.00588 0.00000 0.00302 0.00283 2.64801 R26 2.27797 0.04849 0.00000 0.00333 0.00333 2.28130 A1 2.02187 0.00570 0.00000 0.01459 0.01294 2.03482 A2 1.96137 0.00452 0.00000 0.02921 0.02858 1.98995 A3 1.98250 0.00136 0.00000 -0.04313 -0.04335 1.93915 A4 1.95612 -0.00050 0.00000 -0.00158 -0.00101 1.95511 A5 1.86388 -0.00357 0.00000 -0.01029 -0.01066 1.85322 A6 1.64064 -0.01113 0.00000 0.00526 0.00690 1.64753 A7 2.01404 0.00705 0.00000 0.01908 0.01815 2.03219 A8 1.96701 -0.00029 0.00000 0.04025 0.03869 2.00570 A9 1.98353 -0.00169 0.00000 -0.03906 -0.03780 1.94572 A10 1.97423 0.00005 0.00000 0.00191 0.00082 1.97505 A11 1.70524 -0.00317 0.00000 -0.00679 -0.00673 1.69850 A12 1.79156 -0.00374 0.00000 -0.03188 -0.03157 1.75998 A13 2.02359 0.00167 0.00000 0.00404 0.00251 2.02610 A14 2.13054 -0.00271 0.00000 0.00719 0.00787 2.13842 A15 2.12867 0.00095 0.00000 -0.01164 -0.01091 2.11776 A16 2.01508 -0.00508 0.00000 0.00427 0.00527 2.02035 A17 2.13929 0.00071 0.00000 0.00718 0.00666 2.14595 A18 2.12838 0.00438 0.00000 -0.01185 -0.01245 2.11592 A19 1.93245 0.00094 0.00000 0.00491 0.00545 1.93791 A20 1.88136 -0.00244 0.00000 -0.01342 -0.01364 1.86771 A21 1.92988 0.00209 0.00000 0.01132 0.01149 1.94137 A22 1.86727 -0.00133 0.00000 0.00354 0.00330 1.87057 A23 1.92579 0.00039 0.00000 -0.00316 -0.00364 1.92215 A24 1.92565 0.00018 0.00000 -0.00376 -0.00357 1.92208 A25 1.67941 0.00808 0.00000 0.03840 0.03841 1.71782 A26 1.94321 0.00928 0.00000 -0.00089 -0.00304 1.94016 A27 1.88200 -0.00735 0.00000 -0.00259 -0.00206 1.87994 A28 1.91324 0.00075 0.00000 0.00389 0.00462 1.91787 A29 1.92140 0.00001 0.00000 -0.00644 -0.00635 1.91505 A30 1.93097 -0.00528 0.00000 0.00668 0.00780 1.93877 A31 1.87099 0.00227 0.00000 -0.00090 -0.00121 1.86978 A32 1.90409 0.00200 0.00000 -0.00176 -0.00189 1.90220 A33 2.27018 0.01642 0.00000 0.00996 0.00993 2.28010 A34 2.10870 -0.01868 0.00000 -0.00864 -0.00868 2.10002 A35 1.13966 0.04933 0.00000 0.01660 0.01951 1.15917 A36 1.94644 -0.01232 0.00000 -0.02125 -0.02149 1.92494 A37 2.26972 -0.01065 0.00000 -0.02714 -0.02888 2.24084 A38 1.85765 -0.00504 0.00000 0.00436 0.00461 1.86226 A39 1.94259 -0.02766 0.00000 0.01949 0.01850 1.96108 A40 2.03348 0.01746 0.00000 0.03105 0.03006 2.06353 A41 1.65416 0.01259 0.00000 0.03768 0.03703 1.69118 A42 0.99084 0.03178 0.00000 0.03827 0.04190 1.03273 A43 2.57328 -0.01746 0.00000 -0.10677 -0.10963 2.46364 A44 1.84606 0.01530 0.00000 0.01363 0.01276 1.85881 A45 2.05575 0.00488 0.00000 0.06918 0.06338 2.11914 A46 1.91699 -0.02897 0.00000 -0.00338 0.00353 1.92052 A47 1.90161 0.00038 0.00000 -0.00967 -0.00916 1.89245 A48 2.28843 0.01201 0.00000 0.01319 0.01293 2.30136 A49 2.09211 -0.01328 0.00000 -0.00393 -0.00422 2.08789 A50 1.91185 -0.01340 0.00000 -0.00878 -0.00899 1.90286 A51 0.84640 0.00977 0.00000 0.05912 0.06045 0.90686 D1 -3.11152 -0.00295 0.00000 0.00226 0.00420 -3.10732 D2 -0.00112 -0.00253 0.00000 -0.01232 -0.01113 -0.01225 D3 0.89186 -0.01216 0.00000 -0.03835 -0.03725 0.85461 D4 -2.28092 -0.01173 0.00000 -0.05292 -0.05259 -2.33351 D5 -0.94417 -0.00188 0.00000 -0.03772 -0.03705 -0.98122 D6 2.16624 -0.00146 0.00000 -0.05230 -0.05238 2.11386 D7 -0.85894 0.00355 0.00000 0.01711 0.01761 -0.84133 D8 1.25053 0.00445 0.00000 0.00695 0.00665 1.25718 D9 -3.00131 0.00346 0.00000 0.00653 0.00654 -2.99477 D10 3.11148 -0.00829 0.00000 -0.02929 -0.02809 3.08339 D11 -1.06223 -0.00739 0.00000 -0.03945 -0.03905 -1.10128 D12 0.96911 -0.00838 0.00000 -0.03987 -0.03916 0.92995 D13 1.19281 0.00083 0.00000 -0.02001 -0.01927 1.17354 D14 -2.98091 0.00173 0.00000 -0.03017 -0.03023 -3.01113 D15 -0.94956 0.00074 0.00000 -0.03059 -0.03034 -0.97990 D16 0.70764 -0.00189 0.00000 0.04716 0.04653 0.75417 D17 -1.13793 -0.00887 0.00000 0.05931 0.05724 -1.08069 D18 -2.43308 -0.02320 0.00000 -0.12269 -0.11329 -2.54637 D19 2.95824 0.00376 0.00000 0.02615 0.02470 2.98294 D20 1.11267 -0.00322 0.00000 0.03830 0.03540 1.14807 D21 -0.18248 -0.01755 0.00000 -0.14370 -0.13512 -0.31760 D22 -1.32657 -0.00159 0.00000 0.02417 0.02379 -1.30277 D23 3.11105 -0.00856 0.00000 0.03632 0.03450 -3.13763 D24 1.81590 -0.02290 0.00000 -0.14568 -0.13603 1.67987 D25 3.09074 -0.00167 0.00000 -0.01131 -0.01165 3.07908 D26 -0.02178 0.00199 0.00000 0.00458 0.00461 -0.01717 D27 -0.88788 0.00509 0.00000 0.05136 0.05167 -0.83621 D28 2.28279 0.00876 0.00000 0.06725 0.06794 2.35073 D29 1.14108 -0.00108 0.00000 0.01161 0.01122 1.15230 D30 -1.97143 0.00258 0.00000 0.02751 0.02749 -1.94395 D31 2.97642 -0.00289 0.00000 -0.05778 -0.05747 2.91895 D32 -1.26980 -0.00540 0.00000 -0.05867 -0.05852 -1.32832 D33 0.83645 -0.00547 0.00000 -0.06493 -0.06468 0.77177 D34 -0.98268 0.00716 0.00000 0.01127 0.01150 -0.97118 D35 1.05428 0.00465 0.00000 0.01038 0.01045 1.06473 D36 -3.12265 0.00459 0.00000 0.00412 0.00429 -3.11836 D37 0.83579 0.00170 0.00000 -0.01166 -0.01133 0.82446 D38 2.87275 -0.00081 0.00000 -0.01256 -0.01238 2.86037 D39 -1.30418 -0.00087 0.00000 -0.01882 -0.01854 -1.32272 D40 0.53767 0.01184 0.00000 0.04049 0.04097 0.57863 D41 -1.18710 -0.00351 0.00000 0.02145 0.02119 -1.16591 D42 2.24462 0.01690 0.00000 0.08935 0.08959 2.33421 D43 -1.59371 0.00620 0.00000 0.03914 0.03953 -1.55418 D44 2.96470 -0.00916 0.00000 0.02010 0.01975 2.98446 D45 0.11325 0.01125 0.00000 0.08799 0.08815 0.20140 D46 2.66713 0.00812 0.00000 0.04752 0.04841 2.71554 D47 0.94235 -0.00724 0.00000 0.02848 0.02864 0.97099 D48 -1.90910 0.01317 0.00000 0.09638 0.09704 -1.81207 D49 -0.00186 0.00285 0.00000 0.00219 0.00242 0.00056 D50 -3.11248 0.00250 0.00000 0.01629 0.01710 -3.09538 D51 3.11069 -0.00088 0.00000 -0.01335 -0.01330 3.09739 D52 0.00007 -0.00123 0.00000 0.00076 0.00138 0.00145 D53 -0.46810 -0.00622 0.00000 -0.01050 -0.01071 -0.47881 D54 -2.51373 -0.00303 0.00000 0.00085 0.00077 -2.51296 D55 1.67424 -0.00266 0.00000 0.00505 0.00515 1.67939 D56 0.01186 -0.00281 0.00000 0.03264 0.03251 0.04437 D57 -2.07435 0.00042 0.00000 0.04067 0.04112 -2.03323 D58 2.14401 0.00086 0.00000 0.04167 0.04179 2.18580 D59 -2.13200 -0.00570 0.00000 0.02085 0.02018 -2.11182 D60 2.06498 -0.00246 0.00000 0.02888 0.02878 2.09376 D61 0.00016 -0.00202 0.00000 0.02988 0.02945 0.02961 D62 2.09151 -0.00441 0.00000 0.02076 0.02053 2.11204 D63 0.00530 -0.00117 0.00000 0.02879 0.02914 0.03445 D64 -2.05952 -0.00073 0.00000 0.02979 0.02981 -2.02971 D65 -0.50792 -0.00696 0.00000 0.01794 0.01831 -0.48961 D66 -1.88689 0.00785 0.00000 -0.00073 -0.00098 -1.88787 D67 -0.02674 0.00453 0.00000 -0.02328 -0.02307 -0.04982 D68 2.20582 0.00431 0.00000 0.03250 0.03259 2.23841 D69 1.27756 0.02158 0.00000 0.02202 0.02175 1.29931 D70 3.13771 0.01827 0.00000 -0.00053 -0.00035 3.13736 D71 -0.91291 0.01804 0.00000 0.05525 0.05531 -0.85760 D72 0.06861 0.00247 0.00000 0.03022 0.02989 0.09850 D73 -3.09335 -0.00926 0.00000 0.01023 0.01019 -3.08316 D74 0.19814 0.00484 0.00000 -0.02627 -0.02736 0.17077 D75 1.18918 0.04024 0.00000 0.02313 0.02584 1.21502 D76 -2.94399 0.01779 0.00000 0.07695 0.08976 -2.85423 D77 -1.01292 -0.04520 0.00000 -0.04213 -0.04610 -1.05902 D78 -0.02187 -0.00980 0.00000 0.00727 0.00710 -0.01477 D79 2.12814 -0.03225 0.00000 0.06109 0.07102 2.19917 D80 3.09248 -0.01688 0.00000 -0.09334 -0.09759 2.99489 D81 -2.19966 0.01852 0.00000 -0.04394 -0.04439 -2.24404 D82 -0.04964 -0.00393 0.00000 0.00988 0.01953 -0.03011 D83 2.23835 0.02341 0.00000 -0.01248 -0.01171 2.22664 D84 -1.91089 0.00698 0.00000 0.03384 0.03598 -1.87491 D85 1.55299 0.02820 0.00000 0.06104 0.06147 1.61446 D86 -1.63870 0.00616 0.00000 0.05108 0.05117 -1.58753 D87 0.06387 0.01227 0.00000 0.01061 0.01073 0.07461 D88 -3.12781 -0.00977 0.00000 0.00065 0.00043 -3.12738 D89 -2.17164 0.01439 0.00000 -0.08237 -0.08155 -2.25319 D90 0.91986 -0.00765 0.00000 -0.09234 -0.09185 0.82801 D91 -0.08264 -0.00851 0.00000 -0.02481 -0.02458 -0.10723 D92 3.10246 0.00985 0.00000 -0.01676 -0.01636 3.08611 Item Value Threshold Converged? Maximum Force 0.060293 0.000450 NO RMS Force 0.015264 0.000300 NO Maximum Displacement 0.191612 0.001800 NO RMS Displacement 0.041253 0.001200 NO Predicted change in Energy=-3.866196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182812 1.335719 0.202522 2 6 0 -1.188832 -1.301709 0.243434 3 6 0 -1.008194 -0.666976 1.484900 4 6 0 -1.004220 0.740635 1.465706 5 1 0 -1.148704 2.432740 0.166808 6 1 0 -1.132216 -2.397860 0.242224 7 1 0 -0.836411 -1.223079 2.409379 8 1 0 -0.827776 1.318843 2.375152 9 6 0 -2.339371 -0.761361 -0.590922 10 1 0 -2.287238 -1.138073 -1.631295 11 1 0 -3.275431 -1.155547 -0.146516 12 6 0 -2.357404 0.775749 -0.585091 13 1 0 -3.288076 1.136918 -0.104831 14 1 0 -2.345300 1.178223 -1.616771 15 6 0 1.027514 -0.985433 0.248205 16 6 0 0.636679 -0.904260 -1.206079 17 6 0 0.689100 0.461483 -1.565018 18 6 0 1.094617 1.221001 -0.314080 19 8 0 1.361904 0.292498 0.700803 20 1 0 1.185391 -1.627299 -1.827994 21 1 0 1.281863 0.805432 -2.422642 22 8 0 1.121005 -1.938274 0.986439 23 8 0 1.261087 2.398237 -0.104886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.637752 0.000000 3 C 2.384485 1.405971 0.000000 4 C 1.407712 2.387300 1.407747 0.000000 5 H 1.098133 3.735451 3.371253 2.138044 0.000000 6 H 3.734133 1.097613 2.134382 3.370971 4.831217 7 H 3.396713 2.195837 1.092438 2.185143 4.300194 8 H 2.201512 3.397334 2.183707 1.092039 2.494102 9 C 2.522881 1.520482 2.467788 2.875472 3.492009 10 H 3.271435 2.178963 3.401258 3.842798 4.156939 11 H 3.272199 2.127750 2.835593 3.369446 4.182936 12 C 1.521041 2.523459 2.861238 2.457256 2.184474 13 H 2.136849 3.236513 3.313479 2.799933 2.515921 14 H 2.164719 3.308752 3.848762 3.389932 2.487330 15 C 3.205522 2.238804 2.403110 2.930795 4.052956 16 C 3.211263 2.364645 3.162797 3.540716 4.025914 17 C 2.718923 3.147376 3.668273 3.482894 3.203530 18 C 2.338102 3.448047 3.350015 2.793476 2.594620 19 O 2.795027 3.042522 2.674465 2.526746 3.341996 20 H 4.302425 3.167611 4.087702 4.609769 5.090300 21 H 3.639686 4.201469 4.762482 4.511056 3.906538 22 O 4.079354 2.508509 2.529457 3.452946 4.992909 23 O 2.682552 4.451183 4.131898 3.216522 2.425304 6 7 8 9 10 6 H 0.000000 7 H 2.482775 0.000000 8 H 4.296038 2.542167 0.000000 9 C 2.197609 3.387311 3.925527 0.000000 10 H 2.535984 4.294085 4.921187 1.107702 0.000000 11 H 2.507555 3.533551 4.297957 1.108643 1.783647 12 C 3.501047 3.908399 3.376055 1.537227 2.182242 13 H 4.154857 4.231017 3.498069 2.177107 2.916737 14 H 4.209015 4.924721 4.272950 2.194171 2.317069 15 C 2.580585 2.863802 3.643582 3.477104 3.813581 16 C 2.730826 3.917037 4.462290 3.042320 2.963912 17 C 3.841765 4.578293 4.308239 3.408202 3.379580 18 C 4.285372 4.137587 3.307135 3.974755 4.328652 19 O 3.697155 3.169983 2.941348 4.059385 4.560861 20 H 3.201698 4.712368 5.513532 3.834598 3.512434 21 H 4.815638 5.652466 5.266213 4.350100 4.140281 22 O 2.417039 2.523438 4.041669 3.980878 4.371381 23 O 5.371306 4.882105 3.417459 4.814830 5.236986 11 12 13 14 15 11 H 0.000000 12 C 2.182894 0.000000 13 H 2.292880 1.107811 0.000000 14 H 2.910889 1.107472 1.782272 0.000000 15 C 4.324359 3.905613 4.822170 4.419889 0.000000 16 C 4.060841 3.488924 4.558823 3.660274 1.508073 17 C 4.510481 3.215619 4.290255 3.118329 2.344327 18 C 4.977287 3.491152 4.388491 3.678568 2.277942 19 O 4.931497 3.964884 4.794206 4.460832 1.396341 20 H 4.790496 4.457672 5.533724 4.514571 2.178881 21 H 5.458491 4.076977 5.134830 3.734262 3.225727 22 O 4.607049 4.683477 5.485223 5.338963 1.208981 23 O 5.762908 3.994563 4.720785 4.096371 3.410051 16 17 18 19 20 16 C 0.000000 17 C 1.413096 0.000000 18 C 2.349916 1.518604 0.000000 19 O 2.365244 2.369635 1.401267 0.000000 20 H 1.100295 2.162977 3.226916 3.179873 0.000000 21 H 2.195299 1.097811 2.157265 3.166294 2.506211 22 O 2.472021 3.529208 3.416587 2.261850 2.832293 23 O 3.536806 2.492022 1.207211 2.256864 4.379472 21 22 23 21 H 0.000000 22 O 4.378999 0.000000 23 O 2.812375 4.473918 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 -0.627210 -1.443302 -0.452785 2 6 0 -1.349620 1.023200 0.140701 3 6 0 -1.070198 0.772491 -1.214225 4 6 0 -0.684053 -0.543066 -1.533525 5 1 0 -0.295356 -2.464900 -0.681056 6 1 0 -1.592073 2.060341 0.405860 7 1 0 -1.104982 1.555074 -1.975655 8 1 0 -0.406286 -0.820111 -2.552662 9 6 0 -2.264623 0.006573 0.804859 10 1 0 -2.261139 0.128104 1.905868 11 1 0 -3.294759 0.220161 0.455161 12 6 0 -1.865883 -1.429900 0.429868 13 1 0 -2.688134 -1.910547 -0.135927 14 1 0 -1.690264 -2.043712 1.334792 15 6 0 0.866011 1.340597 0.090876 16 6 0 0.589828 0.816079 1.477558 17 6 0 1.029294 -0.526776 1.498756 18 6 0 1.558154 -0.829580 0.107794 19 8 0 1.509468 0.347683 -0.650645 20 1 0 0.954484 1.495515 2.262441 21 1 0 1.737880 -0.885106 2.256842 22 8 0 0.658428 2.427743 -0.395600 23 8 0 2.025907 -1.832015 -0.375620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1521163 1.0153555 0.7955520 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 478.1081242254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998362 0.004094 0.017778 0.054228 Ang= 6.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6344665. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8639427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 265. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1692 352. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 527. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-10 for 1391 1371. Iteration 2 A*A^-1 deviation from unit magnitude is 7.66D-15 for 243. Iteration 2 A*A^-1 deviation from orthogonality is 1.19D-14 for 1191 273. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 536. Iteration 2 A^-1*A deviation from orthogonality is 5.88D-16 for 1686 344. Error on total polarization charges = -0.00036 SCF Done: E(RAM1) = 0.658553529203E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=7885432. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=3.92D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.27D-02 Max=5.77D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.40D-03 Max=1.31D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.97D-03 Max=2.71D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.46D-04 Max=2.81D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=5.41D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=9.80D-06 Max=9.76D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.64D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.69D-07 Max=8.08D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=6.93D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.11D-08 Max=9.78D-08 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=6.98D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 139.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.072216831 0.003936619 0.051366329 2 6 -0.087681420 -0.005844871 0.035193641 3 6 -0.019197060 -0.013800720 -0.024226932 4 6 -0.008191102 0.024599463 -0.035911049 5 1 0.010843495 0.003992448 -0.007746803 6 1 0.008238662 -0.004928536 -0.007632718 7 1 0.009069924 -0.002846510 0.001492207 8 1 0.009963516 0.002749928 0.000866240 9 6 0.033768963 0.017042362 -0.001379224 10 1 0.002097126 -0.002622759 -0.007035765 11 1 -0.006800145 -0.003372260 0.004847780 12 6 0.037238711 -0.017084492 -0.003457110 13 1 -0.006477344 0.004044192 0.005713499 14 1 0.000609699 0.000956895 -0.008016019 15 6 0.003051397 0.014957249 -0.043444100 16 6 0.051227817 0.061299485 -0.004144871 17 6 0.045183887 -0.045012506 0.043017761 18 6 -0.024458229 -0.036991615 -0.036603809 19 8 0.018506040 0.003791915 0.017399071 20 1 -0.029035031 -0.014695786 -0.008303361 21 1 -0.028512679 0.006693663 -0.017360356 22 8 0.034765819 -0.033301096 0.031982452 23 8 0.018004784 0.036436932 0.013383135 ------------------------------------------------------------------- Cartesian Forces: Max 0.087681420 RMS 0.026855998 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050949986 RMS 0.012251212 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.01826 -0.00371 0.00034 0.00250 0.00425 Eigenvalues --- 0.00894 0.01083 0.01336 0.01434 0.01783 Eigenvalues --- 0.01918 0.02149 0.02521 0.02560 0.02986 Eigenvalues --- 0.03201 0.03256 0.03482 0.03717 0.03823 Eigenvalues --- 0.04071 0.04330 0.04559 0.05237 0.05565 Eigenvalues --- 0.05810 0.06113 0.07197 0.08088 0.08475 Eigenvalues --- 0.10378 0.10832 0.11327 0.12360 0.14086 Eigenvalues --- 0.14252 0.16815 0.16953 0.23128 0.27365 Eigenvalues --- 0.29329 0.30517 0.31314 0.32904 0.33881 Eigenvalues --- 0.33981 0.35118 0.35517 0.36062 0.36214 Eigenvalues --- 0.36814 0.37138 0.37594 0.38812 0.39230 Eigenvalues --- 0.42305 0.46948 0.47877 0.56333 0.59543 Eigenvalues --- 0.67180 1.21816 1.230811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.59460 0.45086 -0.16973 -0.14977 0.13971 D21 A35 D76 A43 D71 1 0.13730 -0.13279 -0.12837 0.12010 0.11973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04008 -0.04143 0.01157 -0.01826 2 R2 -0.00147 0.00052 0.02609 -0.00371 3 R3 0.01485 -0.00473 -0.00652 0.00034 4 R4 -0.55902 0.59460 -0.01133 0.00250 5 R5 0.03566 -0.05116 -0.02378 0.00425 6 R6 -0.00130 0.00015 -0.02311 0.00894 7 R7 0.00569 -0.01366 -0.00218 0.01083 8 R8 -0.48993 0.45086 -0.00960 0.01336 9 R9 -0.04090 0.04558 -0.00234 0.01434 10 R10 -0.00206 -0.00070 -0.00470 0.01783 11 R11 -0.00193 -0.00093 -0.00792 0.01918 12 R12 -0.01339 0.00069 -0.01685 0.02149 13 R13 -0.00511 0.00108 -0.00291 0.02521 14 R14 0.02571 -0.00008 -0.00532 0.02560 15 R15 -0.29828 0.10260 0.00223 0.02986 16 R16 -0.00445 0.00016 0.00130 0.03201 17 R17 -0.00379 -0.00004 -0.01297 0.03256 18 R18 0.00815 -0.02170 0.00556 0.03482 19 R19 0.00981 0.00421 0.01811 0.03717 20 R20 -0.00363 -0.00161 0.00347 0.03823 21 R21 0.02943 -0.04052 -0.00153 0.04071 22 R22 -0.00362 0.00002 -0.00721 0.04330 23 R23 -0.00610 0.00008 0.01317 0.04559 24 R24 0.00014 0.00499 -0.01436 0.05237 25 R25 0.00168 0.00311 -0.02019 0.05565 26 R26 -0.00308 -0.00771 -0.00209 0.05810 27 A1 -0.03011 -0.00167 -0.01123 0.06113 28 A2 -0.01118 0.03442 -0.00001 0.07197 29 A3 -0.03142 0.02270 0.00483 0.08088 30 A4 -0.00913 -0.00146 0.01243 0.08475 31 A5 0.01974 0.01382 0.00141 0.10378 32 A6 0.08644 -0.08317 -0.00057 0.10832 33 A7 -0.02330 0.00617 -0.00710 0.11327 34 A8 -0.01696 0.04635 0.00164 0.12360 35 A9 -0.02409 0.03472 -0.00152 0.14086 36 A10 -0.00683 0.00678 -0.00621 0.14252 37 A11 0.02922 -0.03825 0.02628 0.16815 38 A12 0.06209 -0.08256 -0.01226 0.16953 39 A13 -0.01538 0.00788 -0.00286 0.23128 40 A14 0.00066 0.01030 0.00631 0.27365 41 A15 0.01484 -0.01889 -0.00284 0.29329 42 A16 -0.00950 0.00306 -0.00504 0.30517 43 A17 -0.00246 0.01373 0.00261 0.31314 44 A18 0.01233 -0.01769 0.00698 0.32904 45 A19 -0.00923 -0.00055 0.00406 0.33881 46 A20 -0.00274 -0.00915 0.00485 0.33981 47 A21 -0.00138 0.00704 -0.00055 0.35118 48 A22 0.00846 0.00471 0.02081 0.35517 49 A23 0.00366 0.00506 0.01579 0.36062 50 A24 0.00148 -0.00776 0.01794 0.36214 51 A25 -0.04902 0.09356 0.01038 0.36814 52 A26 -0.03649 0.00683 0.00161 0.37138 53 A27 0.01533 -0.00261 0.02172 0.37594 54 A28 0.00545 -0.00062 0.01808 0.38812 55 A29 0.00026 -0.00724 0.03805 0.39230 56 A30 0.02116 0.00360 -0.04499 0.42305 57 A31 -0.00465 -0.00049 -0.03817 0.46948 58 A32 0.00295 -0.00812 -0.01557 0.47877 59 A33 -0.00606 -0.01723 -0.08156 0.56333 60 A34 0.00345 0.02132 -0.02574 0.59543 61 A35 0.12782 -0.13279 0.01102 0.67180 62 A36 0.00016 0.01171 0.01604 1.21816 63 A37 -0.02117 0.03510 0.07200 1.23081 64 A38 -0.01939 0.00906 0.000001000.00000 65 A39 -0.01445 0.05332 0.000001000.00000 66 A40 -0.00866 -0.02301 0.000001000.00000 67 A41 0.03716 -0.05088 0.000001000.00000 68 A42 0.13941 -0.14977 0.000001000.00000 69 A43 -0.01695 0.12010 0.000001000.00000 70 A44 0.01811 0.01091 0.000001000.00000 71 A45 -0.03840 -0.05043 0.000001000.00000 72 A46 -0.01851 0.05043 0.000001000.00000 73 A47 -0.01153 -0.01999 0.000001000.00000 74 A48 -0.00152 -0.00283 0.000001000.00000 75 A49 0.01364 0.02060 0.000001000.00000 76 A50 0.01130 0.00192 0.000001000.00000 77 A51 0.08282 -0.06491 0.000001000.00000 78 D1 -0.00412 -0.01316 0.000001000.00000 79 D2 0.00514 -0.03569 0.000001000.00000 80 D3 0.05474 -0.04695 0.000001000.00000 81 D4 0.06401 -0.06948 0.000001000.00000 82 D5 -0.02644 0.02310 0.000001000.00000 83 D6 -0.01717 0.00057 0.000001000.00000 84 D7 -0.06161 0.04275 0.000001000.00000 85 D8 -0.07329 0.03628 0.000001000.00000 86 D9 -0.06729 0.03390 0.000001000.00000 87 D10 0.00435 0.01163 0.000001000.00000 88 D11 -0.00733 0.00516 0.000001000.00000 89 D12 -0.00132 0.00278 0.000001000.00000 90 D13 -0.05476 0.03465 0.000001000.00000 91 D14 -0.06644 0.02818 0.000001000.00000 92 D15 -0.06043 0.02580 0.000001000.00000 93 D16 0.05899 -0.03341 0.000001000.00000 94 D17 0.06467 -0.08132 0.000001000.00000 95 D18 -0.09811 0.11447 0.000001000.00000 96 D19 0.01416 -0.01058 0.000001000.00000 97 D20 0.01985 -0.05849 0.000001000.00000 98 D21 -0.14293 0.13730 0.000001000.00000 99 D22 0.03930 -0.03856 0.000001000.00000 100 D23 0.04498 -0.08647 0.000001000.00000 101 D24 -0.11780 0.10932 0.000001000.00000 102 D25 0.00117 -0.00168 0.000001000.00000 103 D26 -0.00209 0.01629 0.000001000.00000 104 D27 -0.05737 0.07156 0.000001000.00000 105 D28 -0.06063 0.08952 0.000001000.00000 106 D29 -0.00556 0.01966 0.000001000.00000 107 D30 -0.00882 0.03763 0.000001000.00000 108 D31 0.03595 -0.05549 0.000001000.00000 109 D32 0.03954 -0.05548 0.000001000.00000 110 D33 0.03881 -0.06661 0.000001000.00000 111 D34 -0.02775 0.01431 0.000001000.00000 112 D35 -0.02417 0.01431 0.000001000.00000 113 D36 -0.02490 0.00318 0.000001000.00000 114 D37 0.03313 -0.06664 0.000001000.00000 115 D38 0.03672 -0.06663 0.000001000.00000 116 D39 0.03599 -0.07776 0.000001000.00000 117 D40 0.03708 -0.05018 0.000001000.00000 118 D41 0.02089 -0.01632 0.000001000.00000 119 D42 0.11703 -0.08693 0.000001000.00000 120 D43 0.05747 -0.05025 0.000001000.00000 121 D44 0.04127 -0.01639 0.000001000.00000 122 D45 0.13741 -0.08700 0.000001000.00000 123 D46 0.04216 -0.02767 0.000001000.00000 124 D47 0.02597 0.00619 0.000001000.00000 125 D48 0.12211 -0.06442 0.000001000.00000 126 D49 0.01452 -0.01445 0.000001000.00000 127 D50 0.00584 0.00676 0.000001000.00000 128 D51 0.01735 -0.03138 0.000001000.00000 129 D52 0.00867 -0.01016 0.000001000.00000 130 D53 0.03279 -0.02653 0.000001000.00000 131 D54 0.03609 -0.01802 0.000001000.00000 132 D55 0.02717 -0.01434 0.000001000.00000 133 D56 0.01690 0.01293 0.000001000.00000 134 D57 0.02052 0.01655 0.000001000.00000 135 D58 0.01309 0.01951 0.000001000.00000 136 D59 0.02708 0.00514 0.000001000.00000 137 D60 0.03070 0.00876 0.000001000.00000 138 D61 0.02327 0.01171 0.000001000.00000 139 D62 0.01357 0.00100 0.000001000.00000 140 D63 0.01719 0.00462 0.000001000.00000 141 D64 0.00976 0.00758 0.000001000.00000 142 D65 0.08591 -0.05743 0.000001000.00000 143 D66 -0.02598 0.01277 0.000001000.00000 144 D67 0.00586 -0.00304 0.000001000.00000 145 D68 -0.03217 0.01426 0.000001000.00000 146 D69 -0.03487 0.11823 0.000001000.00000 147 D70 -0.00304 0.10242 0.000001000.00000 148 D71 -0.04107 0.11973 0.000001000.00000 149 D72 -0.01065 0.03892 0.000001000.00000 150 D73 -0.00312 -0.05487 0.000001000.00000 151 D74 -0.02044 0.00076 0.000001000.00000 152 D75 0.13456 -0.16973 0.000001000.00000 153 D76 0.09406 -0.12837 0.000001000.00000 154 D77 -0.15328 0.13971 0.000001000.00000 155 D78 0.00172 -0.03077 0.000001000.00000 156 D79 -0.03878 0.01058 0.000001000.00000 157 D80 -0.10872 0.07587 0.000001000.00000 158 D81 0.04628 -0.09462 0.000001000.00000 159 D82 0.00578 -0.05326 0.000001000.00000 160 D83 0.11490 -0.09345 0.000001000.00000 161 D84 0.06584 -0.05035 0.000001000.00000 162 D85 0.06876 -0.06024 0.000001000.00000 163 D86 0.08099 -0.10466 0.000001000.00000 164 D87 -0.00898 0.05492 0.000001000.00000 165 D88 0.00324 0.01050 0.000001000.00000 166 D89 0.04082 0.07419 0.000001000.00000 167 D90 0.05305 0.02977 0.000001000.00000 168 D91 0.01265 -0.05700 0.000001000.00000 169 D92 0.00266 -0.01822 0.000001000.00000 RFO step: Lambda0=5.610911201D-03 Lambda=-7.75949972D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.05667881 RMS(Int)= 0.00501443 Iteration 2 RMS(Cart)= 0.00373488 RMS(Int)= 0.00341709 Iteration 3 RMS(Cart)= 0.00004158 RMS(Int)= 0.00341689 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00341689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66019 -0.03387 0.00000 -0.03390 -0.03345 2.62674 R2 2.07517 0.00458 0.00000 0.00414 0.00414 2.07931 R3 2.87435 -0.01802 0.00000 -0.02157 -0.02273 2.85162 R4 5.13802 0.02750 0.00000 -0.11039 -0.10930 5.02872 R5 2.65690 -0.01521 0.00000 -0.03071 -0.03345 2.62345 R6 2.07419 0.00535 0.00000 0.00427 0.00427 2.07846 R7 2.87329 -0.02195 0.00000 -0.01845 -0.01596 2.85734 R8 4.46853 0.05095 0.00000 0.09023 0.09170 4.56023 R9 2.66026 0.02586 0.00000 0.02579 0.02322 2.68348 R10 2.06441 0.00414 0.00000 0.00398 0.00398 2.06839 R11 2.06365 0.00379 0.00000 0.00397 0.00397 2.06762 R12 2.09325 0.00453 0.00000 0.00730 0.00637 2.09963 R13 2.09503 0.00888 0.00000 0.01112 0.01112 2.10616 R14 2.90494 -0.01369 0.00000 -0.01220 -0.01080 2.89413 R15 6.63754 -0.00603 0.00000 -0.02008 -0.02134 6.61619 R16 2.09346 0.00923 0.00000 0.01163 0.01163 2.10509 R17 2.09282 0.00783 0.00000 0.00903 0.00903 2.10185 R18 2.84984 0.01121 0.00000 0.00058 0.00008 2.84993 R19 2.63870 0.00501 0.00000 0.00991 0.00881 2.64751 R20 2.28464 0.04847 0.00000 0.01055 0.01055 2.29520 R21 2.67036 -0.02629 0.00000 -0.03751 -0.03635 2.63401 R22 2.07926 0.00454 0.00000 0.00484 0.00584 2.08509 R23 2.86975 -0.01047 0.00000 -0.00382 -0.00288 2.86687 R24 2.07456 0.00026 0.00000 -0.00344 -0.00344 2.07113 R25 2.64801 0.00588 0.00000 0.00373 0.00359 2.65160 R26 2.28130 0.04033 0.00000 0.01285 0.01285 2.29414 A1 2.03482 0.00488 0.00000 0.02571 0.02252 2.05734 A2 1.98995 0.00375 0.00000 0.02324 0.02262 2.01258 A3 1.93915 0.00072 0.00000 -0.04618 -0.04666 1.89249 A4 1.95511 0.00062 0.00000 0.00673 0.00769 1.96280 A5 1.85322 -0.00398 0.00000 -0.03359 -0.03359 1.81963 A6 1.64753 -0.00957 0.00000 0.01196 0.01346 1.66100 A7 2.03219 0.00635 0.00000 0.02446 0.02356 2.05575 A8 2.00570 -0.00017 0.00000 0.02173 0.02058 2.02628 A9 1.94572 -0.00225 0.00000 -0.05497 -0.05349 1.89223 A10 1.97505 0.00031 0.00000 0.00167 0.00108 1.97613 A11 1.69850 -0.00290 0.00000 0.00219 0.00259 1.70109 A12 1.75998 -0.00372 0.00000 -0.01089 -0.01161 1.74837 A13 2.02610 0.00117 0.00000 0.00728 0.00570 2.03180 A14 2.13842 -0.00185 0.00000 -0.00034 0.00042 2.13884 A15 2.11776 0.00055 0.00000 -0.00724 -0.00646 2.11129 A16 2.02035 -0.00322 0.00000 0.00594 0.00750 2.02786 A17 2.14595 0.00019 0.00000 -0.00033 -0.00109 2.14486 A18 2.11592 0.00302 0.00000 -0.00595 -0.00684 2.10908 A19 1.93791 0.00116 0.00000 0.00680 0.00703 1.94494 A20 1.86771 -0.00193 0.00000 -0.00592 -0.00637 1.86134 A21 1.94137 0.00154 0.00000 0.00820 0.00891 1.95028 A22 1.87057 -0.00142 0.00000 -0.00560 -0.00575 1.86483 A23 1.92215 0.00045 0.00000 -0.00277 -0.00338 1.91878 A24 1.92208 0.00003 0.00000 -0.00134 -0.00118 1.92090 A25 1.71782 0.00667 0.00000 0.00353 0.00338 1.72121 A26 1.94016 0.00885 0.00000 0.01276 0.00999 1.95016 A27 1.87994 -0.00645 0.00000 -0.01158 -0.01080 1.86914 A28 1.91787 0.00041 0.00000 0.00417 0.00507 1.92294 A29 1.91505 -0.00056 0.00000 -0.00322 -0.00303 1.91202 A30 1.93877 -0.00470 0.00000 -0.00411 -0.00276 1.93601 A31 1.86978 0.00213 0.00000 0.00127 0.00085 1.87063 A32 1.90220 0.00106 0.00000 -0.00124 -0.00175 1.90045 A33 2.28010 0.01465 0.00000 0.02871 0.02898 2.30908 A34 2.10002 -0.01607 0.00000 -0.02721 -0.02698 2.07304 A35 1.15917 0.03916 0.00000 0.03082 0.03398 1.19314 A36 1.92494 -0.01041 0.00000 -0.03609 -0.03608 1.88886 A37 2.24084 -0.01111 0.00000 -0.01800 -0.02002 2.22083 A38 1.86226 -0.00340 0.00000 0.00658 0.00832 1.87059 A39 1.96108 -0.02082 0.00000 -0.01546 -0.01709 1.94400 A40 2.06353 0.01546 0.00000 0.03994 0.03998 2.10351 A41 1.69118 0.01030 0.00000 0.05428 0.05334 1.74452 A42 1.03273 0.02512 0.00000 0.06838 0.07314 1.10587 A43 2.46364 -0.01898 0.00000 -0.16481 -0.16702 2.29662 A44 1.85881 0.01033 0.00000 0.00351 0.00053 1.85935 A45 2.11914 0.00641 0.00000 0.08734 0.07553 2.19467 A46 1.92052 -0.01965 0.00000 -0.00023 0.01197 1.93248 A47 1.89245 0.00163 0.00000 0.00515 0.00671 1.89916 A48 2.30136 0.01001 0.00000 0.01751 0.01674 2.31811 A49 2.08789 -0.01245 0.00000 -0.02287 -0.02370 2.06418 A50 1.90286 -0.01027 0.00000 -0.01473 -0.01496 1.88790 A51 0.90686 0.00932 0.00000 0.04192 0.04337 0.95023 D1 -3.10732 -0.00104 0.00000 0.01956 0.02259 -3.08473 D2 -0.01225 -0.00124 0.00000 0.01112 0.01298 0.00073 D3 0.85461 -0.01136 0.00000 -0.04411 -0.04273 0.81187 D4 -2.33351 -0.01156 0.00000 -0.05254 -0.05234 -2.38585 D5 -0.98122 -0.00211 0.00000 -0.04455 -0.04348 -1.02470 D6 2.11386 -0.00232 0.00000 -0.05299 -0.05309 2.06076 D7 -0.84133 0.00471 0.00000 0.04420 0.04489 -0.79644 D8 1.25718 0.00519 0.00000 0.04050 0.04020 1.29738 D9 -2.99477 0.00432 0.00000 0.03773 0.03783 -2.95694 D10 3.08339 -0.00705 0.00000 -0.02499 -0.02340 3.05999 D11 -1.10128 -0.00657 0.00000 -0.02869 -0.02809 -1.12937 D12 0.92995 -0.00744 0.00000 -0.03146 -0.03046 0.89949 D13 1.17354 0.00156 0.00000 0.00506 0.00575 1.17929 D14 -3.01113 0.00205 0.00000 0.00136 0.00106 -3.01007 D15 -0.97990 0.00117 0.00000 -0.00141 -0.00131 -0.98121 D16 0.75417 -0.00052 0.00000 0.05602 0.05462 0.80879 D17 -1.08069 -0.00562 0.00000 0.08618 0.08127 -0.99943 D18 -2.54637 -0.01798 0.00000 -0.12361 -0.10809 -2.65447 D19 2.98294 0.00327 0.00000 0.03382 0.03167 3.01461 D20 1.14807 -0.00183 0.00000 0.06398 0.05832 1.20640 D21 -0.31760 -0.01419 0.00000 -0.14581 -0.13104 -0.44865 D22 -1.30277 -0.00033 0.00000 0.03794 0.03708 -1.26569 D23 -3.13763 -0.00542 0.00000 0.06810 0.06373 -3.07390 D24 1.67987 -0.01778 0.00000 -0.14170 -0.12563 1.55424 D25 3.07908 -0.00176 0.00000 -0.00860 -0.00907 3.07001 D26 -0.01717 0.00135 0.00000 -0.00104 -0.00100 -0.01817 D27 -0.83621 0.00599 0.00000 0.04861 0.04860 -0.78761 D28 2.35073 0.00910 0.00000 0.05616 0.05667 2.40740 D29 1.15230 -0.00040 0.00000 0.01103 0.01035 1.16265 D30 -1.94395 0.00271 0.00000 0.01858 0.01842 -1.92553 D31 2.91895 -0.00342 0.00000 -0.03260 -0.03182 2.88713 D32 -1.32832 -0.00563 0.00000 -0.03913 -0.03869 -1.36702 D33 0.77177 -0.00592 0.00000 -0.03972 -0.03899 0.73278 D34 -0.97118 0.00676 0.00000 0.03242 0.03270 -0.93847 D35 1.06473 0.00455 0.00000 0.02589 0.02584 1.09057 D36 -3.11836 0.00426 0.00000 0.02530 0.02554 -3.09282 D37 0.82446 0.00179 0.00000 0.03013 0.03034 0.85480 D38 2.86037 -0.00043 0.00000 0.02360 0.02347 2.88384 D39 -1.32272 -0.00071 0.00000 0.02300 0.02317 -1.29955 D40 0.57863 0.00968 0.00000 0.06207 0.06250 0.64113 D41 -1.16591 -0.00211 0.00000 0.03177 0.03093 -1.13498 D42 2.33421 0.01407 0.00000 0.06948 0.07003 2.40424 D43 -1.55418 0.00488 0.00000 0.05480 0.05507 -1.49912 D44 2.98446 -0.00691 0.00000 0.02449 0.02350 3.00796 D45 0.20140 0.00926 0.00000 0.06221 0.06260 0.26400 D46 2.71554 0.00622 0.00000 0.05499 0.05594 2.77148 D47 0.97099 -0.00558 0.00000 0.02469 0.02438 0.99537 D48 -1.81207 0.01060 0.00000 0.06240 0.06347 -1.74860 D49 0.00056 0.00208 0.00000 -0.00431 -0.00422 -0.00366 D50 -3.09538 0.00236 0.00000 0.00381 0.00503 -3.09035 D51 3.09739 -0.00106 0.00000 -0.01158 -0.01196 3.08543 D52 0.00145 -0.00078 0.00000 -0.00346 -0.00272 -0.00127 D53 -0.47881 -0.00540 0.00000 -0.03366 -0.03444 -0.51325 D54 -2.51296 -0.00287 0.00000 -0.02694 -0.02720 -2.54016 D55 1.67939 -0.00231 0.00000 -0.02040 -0.02048 1.65891 D56 0.04437 -0.00222 0.00000 -0.00467 -0.00487 0.03949 D57 -2.03323 0.00062 0.00000 0.00380 0.00427 -2.02896 D58 2.18580 0.00123 0.00000 0.00679 0.00681 2.19261 D59 -2.11182 -0.00510 0.00000 -0.01713 -0.01775 -2.12958 D60 2.09376 -0.00226 0.00000 -0.00866 -0.00861 2.08515 D61 0.02961 -0.00165 0.00000 -0.00567 -0.00607 0.02354 D62 2.11204 -0.00365 0.00000 -0.00775 -0.00796 2.10408 D63 0.03445 -0.00080 0.00000 0.00072 0.00118 0.03562 D64 -2.02971 -0.00019 0.00000 0.00371 0.00372 -2.02599 D65 -0.48961 -0.00616 0.00000 0.03281 0.03346 -0.45614 D66 -1.88787 0.00584 0.00000 0.00731 0.00678 -1.88109 D67 -0.04982 0.00307 0.00000 -0.02920 -0.02889 -0.07870 D68 2.23841 0.00496 0.00000 0.01713 0.01781 2.25622 D69 1.29931 0.01576 0.00000 0.00139 0.00053 1.29984 D70 3.13736 0.01299 0.00000 -0.03513 -0.03513 3.10223 D71 -0.85760 0.01488 0.00000 0.01121 0.01157 -0.84603 D72 0.09850 0.00186 0.00000 0.01776 0.01710 0.11560 D73 -3.08316 -0.00598 0.00000 0.02459 0.02397 -3.05919 D74 0.17077 0.00368 0.00000 -0.03078 -0.03197 0.13880 D75 1.21502 0.03236 0.00000 0.05524 0.05810 1.27313 D76 -2.85423 0.01965 0.00000 0.13069 0.14707 -2.70716 D77 -1.05902 -0.03580 0.00000 -0.05927 -0.06350 -1.12251 D78 -0.01477 -0.00711 0.00000 0.02676 0.02658 0.01181 D79 2.19917 -0.01982 0.00000 0.10220 0.11554 2.31471 D80 2.99489 -0.01613 0.00000 -0.07559 -0.08046 2.91443 D81 -2.24404 0.01255 0.00000 0.01044 0.00961 -2.23443 D82 -0.03011 -0.00016 0.00000 0.08588 0.09858 0.06847 D83 2.22664 0.01837 0.00000 -0.02283 -0.02053 2.20611 D84 -1.87491 0.00742 0.00000 0.00710 0.01089 -1.86402 D85 1.61446 0.02315 0.00000 0.06867 0.06755 1.68201 D86 -1.58753 0.00624 0.00000 0.06349 0.06158 -1.52595 D87 0.07461 0.00908 0.00000 -0.01622 -0.01624 0.05836 D88 -3.12738 -0.00783 0.00000 -0.02140 -0.02221 3.13359 D89 -2.25319 0.00743 0.00000 -0.13262 -0.12847 -2.38166 D90 0.82801 -0.00948 0.00000 -0.13780 -0.13444 0.69357 D91 -0.10723 -0.00627 0.00000 -0.00113 -0.00097 -0.10820 D92 3.08611 0.00738 0.00000 0.00182 0.00255 3.08865 Item Value Threshold Converged? Maximum Force 0.050950 0.000450 NO RMS Force 0.012251 0.000300 NO Maximum Displacement 0.311570 0.001800 NO RMS Displacement 0.057089 0.001200 NO Predicted change in Energy=-3.636363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220707 1.344732 0.167354 2 6 0 -1.227179 -1.304454 0.266188 3 6 0 -1.004652 -0.644075 1.466886 4 6 0 -1.003209 0.775065 1.416476 5 1 0 -1.170958 2.440924 0.086107 6 1 0 -1.164719 -2.402550 0.265734 7 1 0 -0.789492 -1.174726 2.399699 8 1 0 -0.787862 1.367886 2.310528 9 6 0 -2.355820 -0.771106 -0.587023 10 1 0 -2.305361 -1.170048 -1.622776 11 1 0 -3.302387 -1.153101 -0.139510 12 6 0 -2.369492 0.760045 -0.617218 13 1 0 -3.309047 1.133736 -0.149768 14 1 0 -2.350649 1.136913 -1.663506 15 6 0 1.083346 -1.031056 0.241701 16 6 0 0.647065 -0.883200 -1.194341 17 6 0 0.669414 0.478044 -1.493269 18 6 0 1.140222 1.188026 -0.237958 19 8 0 1.454036 0.226786 0.734880 20 1 0 1.160879 -1.608906 -1.847643 21 1 0 1.116987 0.930334 -2.385632 22 8 0 1.190855 -1.998682 0.967864 23 8 0 1.335904 2.357021 0.024675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.651037 0.000000 3 C 2.385543 1.388271 0.000000 4 C 1.390012 2.386990 1.420035 0.000000 5 H 1.100323 3.750126 3.383995 2.138482 0.000000 6 H 3.748992 1.099871 2.135562 3.383420 4.846808 7 H 3.393667 2.181804 1.094543 2.194102 4.309425 8 H 2.186570 3.393188 2.192422 1.094139 2.499244 9 C 2.516811 1.512038 2.461774 2.869531 3.489146 10 H 3.271874 2.179157 3.393303 3.836159 4.152863 11 H 3.265996 2.119902 2.849421 3.380109 4.184604 12 C 1.509013 2.519412 2.859690 2.450074 2.180941 13 H 2.122793 3.232950 3.329327 2.810455 2.517102 14 H 2.161483 3.308501 3.844864 3.381245 2.480578 15 C 3.310371 2.326773 2.451646 2.999313 4.142552 16 C 3.210368 2.413171 3.141255 3.505654 3.999319 17 C 2.661085 3.141664 3.581084 3.369348 3.119983 18 C 2.400587 3.474364 3.295993 2.738975 2.648834 19 O 2.954004 3.123025 2.709129 2.608302 3.494840 20 H 4.296061 3.203715 4.075110 4.584873 5.057467 21 H 3.486298 4.185874 4.671403 4.356072 3.691351 22 O 4.199389 2.611741 2.627591 3.564946 5.105463 23 O 2.753424 4.475950 4.069982 3.148197 2.509018 6 7 8 9 10 6 H 0.000000 7 H 2.490413 0.000000 8 H 4.305739 2.544175 0.000000 9 C 2.192607 3.396587 3.928051 0.000000 10 H 2.527172 4.298626 4.920853 1.111075 0.000000 11 H 2.508978 3.572491 4.322141 1.114530 1.787296 12 C 3.497583 3.916826 3.382709 1.531510 2.177274 13 H 4.156454 4.263442 3.530476 2.174456 2.912827 14 H 4.201928 4.928542 4.276518 2.190749 2.307765 15 C 2.633509 2.860964 3.679183 3.547142 3.870262 16 C 2.778995 3.881470 4.405736 3.065734 2.997108 17 C 3.841349 4.473841 4.169454 3.396130 3.403273 18 C 4.296359 4.032818 3.200724 4.022730 4.398895 19 O 3.740506 3.125584 2.968314 4.154302 4.652177 20 H 3.241086 4.693865 5.472592 3.828609 3.501139 21 H 4.831567 5.564650 5.086632 4.265007 4.087299 22 O 2.490949 2.578920 4.129388 4.062453 4.429625 23 O 5.381891 4.757235 3.273209 4.877313 5.330396 11 12 13 14 15 11 H 0.000000 12 C 2.181427 0.000000 13 H 2.286870 1.113965 0.000000 14 H 2.910762 1.112252 1.791631 0.000000 15 C 4.403960 3.983450 4.912503 4.485780 0.000000 16 C 4.096790 3.483237 4.561797 3.645170 1.508118 17 C 4.502055 3.175207 4.250068 3.095783 2.336417 18 C 5.022683 3.555994 4.450474 3.771072 2.271042 19 O 5.029136 4.090465 4.928704 4.588706 1.401001 20 H 4.800647 4.425990 5.512268 4.461419 2.169166 21 H 5.377419 3.913033 4.962886 3.548048 3.278881 22 O 4.704308 4.774844 5.595558 5.412793 1.214567 23 O 5.819077 4.085623 4.806499 4.234300 3.404402 16 17 18 19 20 16 C 0.000000 17 C 1.393858 0.000000 18 C 2.334063 1.517083 0.000000 19 O 2.367522 2.375586 1.403166 0.000000 20 H 1.103384 2.173126 3.227126 3.182000 0.000000 21 H 2.220113 1.095993 2.163204 3.216547 2.595977 22 O 2.493019 3.530333 3.407592 2.253054 2.842517 23 O 3.529806 2.505777 1.214009 2.248611 4.389167 21 22 23 21 H 0.000000 22 O 4.453148 0.000000 23 O 2.809438 4.459013 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 -0.830543 -1.406634 -0.415293 2 6 0 -1.271081 1.167681 0.039490 3 6 0 -0.917285 0.823402 -1.258045 4 6 0 -0.683236 -0.555402 -1.504255 5 1 0 -0.602699 -2.473142 -0.561443 6 1 0 -1.390331 2.236042 0.272086 7 1 0 -0.772603 1.568789 -2.046392 8 1 0 -0.354185 -0.901460 -2.488689 9 6 0 -2.314419 0.293938 0.698487 10 1 0 -2.352447 0.464234 1.795774 11 1 0 -3.301206 0.610229 0.288137 12 6 0 -2.076398 -1.190885 0.408368 13 1 0 -2.931400 -1.597789 -0.178419 14 1 0 -2.018070 -1.775763 1.352624 15 6 0 1.051867 1.260123 0.135614 16 6 0 0.615364 0.741252 1.482707 17 6 0 0.855195 -0.631784 1.492394 18 6 0 1.463158 -0.973346 0.145079 19 8 0 1.635069 0.211191 -0.587173 20 1 0 0.988603 1.381094 2.300480 21 1 0 1.352004 -1.189315 2.294603 22 8 0 1.014024 2.365634 -0.365967 23 8 0 1.854233 -2.013448 -0.343865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1569119 0.9981582 0.7758326 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4232282939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998112 0.006546 0.020407 0.057556 Ang= 7.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6337295. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8619075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1676. Iteration 1 A*A^-1 deviation from orthogonality is 5.07D-15 for 1679 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1676. Iteration 1 A^-1*A deviation from orthogonality is 4.49D-13 for 1211 1196. Error on total polarization charges = -0.00032 SCF Done: E(RAM1) = 0.299685973275E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=7870875. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=3.98D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.00D-02 Max=4.66D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.14D-03 Max=1.29D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.54D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.78D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.52D-05 Max=3.49D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.83D-06 Max=6.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=1.00D-06 Max=1.43D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.02D-07 Max=2.82D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=4.11D-08 Max=5.48D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.72D-09 Max=7.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 133.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059039709 0.010768339 0.039533251 2 6 -0.070438973 -0.009915867 0.028350101 3 6 -0.011957332 -0.006849241 -0.015547874 4 6 -0.004269783 0.013169620 -0.023791995 5 1 0.010503895 0.002064533 -0.006671102 6 1 0.008573993 -0.002960157 -0.006424509 7 1 0.008652845 -0.001308346 0.000455009 8 1 0.009412137 0.001329227 -0.000028027 9 6 0.026880566 0.012485500 -0.004087529 10 1 0.002282459 -0.002494381 -0.005064413 11 1 -0.004440433 -0.002069907 0.003310352 12 6 0.028005206 -0.013337673 -0.006271390 13 1 -0.004408393 0.003053359 0.003231505 14 1 0.000387463 0.000167304 -0.005250891 15 6 -0.003390839 0.007283464 -0.026515055 16 6 0.049342049 0.041145974 -0.000691381 17 6 0.043646343 -0.028132065 0.031883565 18 6 -0.021212807 -0.018949542 -0.023816977 19 8 0.011781169 0.002219360 0.010834089 20 1 -0.030108199 -0.011134835 -0.007797034 21 1 -0.027094547 0.002982269 -0.012397985 22 8 0.023479745 -0.019975306 0.018117501 23 8 0.013413146 0.020458369 0.008640787 ------------------------------------------------------------------- Cartesian Forces: Max 0.070438973 RMS 0.020461633 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036254570 RMS 0.008273886 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01282 0.00006 0.00111 0.00396 0.00646 Eigenvalues --- 0.01034 0.01084 0.01408 0.01498 0.01719 Eigenvalues --- 0.01771 0.02071 0.02294 0.02508 0.02854 Eigenvalues --- 0.03143 0.03251 0.03363 0.03599 0.03829 Eigenvalues --- 0.03985 0.04135 0.04463 0.04804 0.05075 Eigenvalues --- 0.05436 0.05968 0.07355 0.08186 0.08413 Eigenvalues --- 0.10457 0.10875 0.11141 0.11882 0.12032 Eigenvalues --- 0.14135 0.16115 0.16429 0.23668 0.27940 Eigenvalues --- 0.29914 0.30426 0.31114 0.32924 0.33187 Eigenvalues --- 0.34410 0.34893 0.35668 0.35843 0.36007 Eigenvalues --- 0.36694 0.36944 0.37105 0.38292 0.38718 Eigenvalues --- 0.41818 0.44699 0.48336 0.53856 0.61888 Eigenvalues --- 0.68202 1.18623 1.198851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.63625 0.44382 -0.17054 -0.16085 0.14860 A35 R15 D76 D69 D71 1 -0.13284 0.13230 -0.12266 0.11212 0.10632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04632 -0.03683 0.01109 -0.01282 2 R2 -0.00229 0.00025 0.00182 0.00006 3 R3 0.01981 -0.00557 0.00385 0.00111 4 R4 -0.54669 0.63625 -0.00799 0.00396 5 R5 0.04171 -0.04059 0.01900 0.00646 6 R6 -0.00214 0.00018 0.02887 0.01034 7 R7 0.01072 -0.01060 -0.01525 0.01084 8 R8 -0.50582 0.44382 0.00668 0.01408 9 R9 -0.04720 0.04068 -0.00312 0.01498 10 R10 -0.00284 -0.00043 -0.01128 0.01719 11 R11 -0.00271 -0.00079 -0.00154 0.01771 12 R12 -0.01358 0.00026 -0.00917 0.02071 13 R13 -0.00725 0.00084 -0.00268 0.02294 14 R14 0.02826 -0.00046 -0.00776 0.02508 15 R15 -0.31135 0.13230 0.00245 0.02854 16 R16 -0.00668 0.00042 0.00682 0.03143 17 R17 -0.00551 0.00028 -0.01199 0.03251 18 R18 0.00669 -0.01255 0.00024 0.03363 19 R19 0.00662 0.00323 0.01651 0.03599 20 R20 -0.00565 -0.00224 0.00136 0.03829 21 R21 0.04015 -0.03684 0.00217 0.03985 22 R22 -0.00376 -0.00034 -0.00385 0.04135 23 R23 -0.00381 0.00016 0.00706 0.04463 24 R24 0.00068 0.00291 -0.02300 0.04804 25 R25 0.00126 0.00315 -0.01012 0.05075 26 R26 -0.00547 -0.00580 0.00404 0.05436 27 A1 -0.03419 0.00426 -0.00065 0.05968 28 A2 -0.01308 0.03185 -0.00025 0.07355 29 A3 -0.02489 0.01617 0.00319 0.08186 30 A4 -0.00677 -0.00192 0.00753 0.08413 31 A5 0.02563 0.01872 0.00105 0.10457 32 A6 0.08300 -0.08896 0.00037 0.10875 33 A7 -0.02695 0.00551 0.00011 0.11141 34 A8 -0.01864 0.03669 -0.00650 0.11882 35 A9 -0.01436 0.04100 0.00306 0.12032 36 A10 -0.00494 0.00360 -0.00173 0.14135 37 A11 0.03095 -0.04338 0.00770 0.16115 38 A12 0.06097 -0.07045 0.02003 0.16429 39 A13 -0.01549 0.00987 0.00080 0.23668 40 A14 -0.00004 0.00761 0.00810 0.27940 41 A15 0.01574 -0.01812 -0.00006 0.29914 42 A16 -0.00965 0.00437 -0.00371 0.30426 43 A17 -0.00298 0.01157 -0.00207 0.31114 44 A18 0.01312 -0.01680 0.00991 0.32924 45 A19 -0.00904 -0.00418 -0.00119 0.33187 46 A20 -0.00142 -0.00580 -0.00076 0.34410 47 A21 -0.00360 0.00891 0.01417 0.34893 48 A22 0.00876 0.00459 -0.01690 0.35668 49 A23 0.00315 0.00414 -0.00690 0.35843 50 A24 0.00270 -0.00835 0.03412 0.36007 51 A25 -0.04908 0.09566 -0.00710 0.36694 52 A26 -0.03713 0.00839 -0.01206 0.36944 53 A27 0.01657 -0.00340 0.01558 0.37105 54 A28 0.00455 -0.00027 -0.00208 0.38292 55 A29 0.00146 -0.00572 0.03289 0.38718 56 A30 0.02031 0.00141 -0.04379 0.41818 57 A31 -0.00461 -0.00104 0.00716 0.44699 58 A32 0.00137 -0.00799 0.00618 0.48336 59 A33 -0.01042 -0.01073 0.02493 0.53856 60 A34 0.00928 0.01609 0.00057 0.61888 61 A35 0.12878 -0.13284 -0.00785 0.68202 62 A36 0.00612 0.00066 0.00688 1.18623 63 A37 -0.02037 0.04004 0.04105 1.19885 64 A38 -0.01606 0.00806 0.000001000.00000 65 A39 -0.01141 0.04683 0.000001000.00000 66 A40 -0.01899 -0.01376 0.000001000.00000 67 A41 0.02986 -0.04432 0.000001000.00000 68 A42 0.13926 -0.16085 0.000001000.00000 69 A43 -0.00152 0.09988 0.000001000.00000 70 A44 0.01159 0.00909 0.000001000.00000 71 A45 -0.06246 -0.01860 0.000001000.00000 72 A46 -0.00204 0.03472 0.000001000.00000 73 A47 -0.00943 -0.01533 0.000001000.00000 74 A48 -0.00636 -0.00207 0.000001000.00000 75 A49 0.01648 0.01473 0.000001000.00000 76 A50 0.01451 0.00046 0.000001000.00000 77 A51 0.07895 -0.07086 0.000001000.00000 78 D1 -0.00766 -0.01172 0.000001000.00000 79 D2 0.00279 -0.02971 0.000001000.00000 80 D3 0.06326 -0.05440 0.000001000.00000 81 D4 0.07370 -0.07240 0.000001000.00000 82 D5 -0.01597 0.02817 0.000001000.00000 83 D6 -0.00552 0.01017 0.000001000.00000 84 D7 -0.06928 0.04854 0.000001000.00000 85 D8 -0.07865 0.04428 0.000001000.00000 86 D9 -0.07244 0.04098 0.000001000.00000 87 D10 0.00940 0.00653 0.000001000.00000 88 D11 0.00003 0.00226 0.000001000.00000 89 D12 0.00624 -0.00104 0.000001000.00000 90 D13 -0.05583 0.02745 0.000001000.00000 91 D14 -0.06520 0.02318 0.000001000.00000 92 D15 -0.05898 0.01989 0.000001000.00000 93 D16 0.04876 -0.04032 0.000001000.00000 94 D17 0.04168 -0.06197 0.000001000.00000 95 D18 -0.07424 0.06851 0.000001000.00000 96 D19 0.00938 -0.01490 0.000001000.00000 97 D20 0.00229 -0.03655 0.000001000.00000 98 D21 -0.11363 0.09393 0.000001000.00000 99 D22 0.03448 -0.04147 0.000001000.00000 100 D23 0.02739 -0.06312 0.000001000.00000 101 D24 -0.08853 0.06736 0.000001000.00000 102 D25 0.00374 0.00581 0.000001000.00000 103 D26 -0.00104 0.01992 0.000001000.00000 104 D27 -0.06684 0.06971 0.000001000.00000 105 D28 -0.07163 0.08381 0.000001000.00000 106 D29 -0.01083 0.02947 0.000001000.00000 107 D30 -0.01561 0.04358 0.000001000.00000 108 D31 0.04266 -0.05831 0.000001000.00000 109 D32 0.04754 -0.05842 0.000001000.00000 110 D33 0.04786 -0.06716 0.000001000.00000 111 D34 -0.03334 0.00267 0.000001000.00000 112 D35 -0.02846 0.00256 0.000001000.00000 113 D36 -0.02814 -0.00617 0.000001000.00000 114 D37 0.02936 -0.07893 0.000001000.00000 115 D38 0.03424 -0.07903 0.000001000.00000 116 D39 0.03456 -0.08777 0.000001000.00000 117 D40 0.03100 -0.04601 0.000001000.00000 118 D41 0.01815 -0.02100 0.000001000.00000 119 D42 0.11139 -0.08886 0.000001000.00000 120 D43 0.05156 -0.04649 0.000001000.00000 121 D44 0.03870 -0.02148 0.000001000.00000 122 D45 0.13194 -0.08934 0.000001000.00000 123 D46 0.03463 -0.02275 0.000001000.00000 124 D47 0.02177 0.00226 0.000001000.00000 125 D48 0.11501 -0.06560 0.000001000.00000 126 D49 0.01442 -0.00760 0.000001000.00000 127 D50 0.00474 0.00904 0.000001000.00000 128 D51 0.01862 -0.02064 0.000001000.00000 129 D52 0.00894 -0.00400 0.000001000.00000 130 D53 0.03552 -0.01264 0.000001000.00000 131 D54 0.03689 -0.00617 0.000001000.00000 132 D55 0.02677 -0.00114 0.000001000.00000 133 D56 0.01634 0.00930 0.000001000.00000 134 D57 0.01786 0.01202 0.000001000.00000 135 D58 0.01029 0.01602 0.000001000.00000 136 D59 0.02826 0.00535 0.000001000.00000 137 D60 0.02978 0.00807 0.000001000.00000 138 D61 0.02221 0.01206 0.000001000.00000 139 D62 0.01406 0.00226 0.000001000.00000 140 D63 0.01557 0.00498 0.000001000.00000 141 D64 0.00801 0.00897 0.000001000.00000 142 D65 0.08384 -0.06547 0.000001000.00000 143 D66 -0.03012 0.02856 0.000001000.00000 144 D67 0.01083 -0.00317 0.000001000.00000 145 D68 -0.03728 0.02276 0.000001000.00000 146 D69 -0.03767 0.11212 0.000001000.00000 147 D70 0.00329 0.08039 0.000001000.00000 148 D71 -0.04482 0.10632 0.000001000.00000 149 D72 -0.01448 0.03773 0.000001000.00000 150 D73 -0.00860 -0.03338 0.000001000.00000 151 D74 -0.01894 0.00788 0.000001000.00000 152 D75 0.13450 -0.17054 0.000001000.00000 153 D76 0.08019 -0.12266 0.000001000.00000 154 D77 -0.15481 0.14860 0.000001000.00000 155 D78 -0.00137 -0.02982 0.000001000.00000 156 D79 -0.05568 0.01806 0.000001000.00000 157 D80 -0.10566 0.08457 0.000001000.00000 158 D81 0.04778 -0.09384 0.000001000.00000 159 D82 -0.00653 -0.04596 0.000001000.00000 160 D83 0.12315 -0.09557 0.000001000.00000 161 D84 0.06985 -0.04818 0.000001000.00000 162 D85 0.05794 -0.04487 0.000001000.00000 163 D86 0.07166 -0.09533 0.000001000.00000 164 D87 -0.00848 0.05412 0.000001000.00000 165 D88 0.00524 0.00365 0.000001000.00000 166 D89 0.07009 0.04017 0.000001000.00000 167 D90 0.08381 -0.01029 0.000001000.00000 168 D91 0.01451 -0.05587 0.000001000.00000 169 D92 0.00391 -0.01333 0.000001000.00000 RFO step: Lambda0=6.396332691D-03 Lambda=-5.69452243D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.04804217 RMS(Int)= 0.00207172 Iteration 2 RMS(Cart)= 0.00158662 RMS(Int)= 0.00137097 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00137097 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00137097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62674 -0.02049 0.00000 -0.01703 -0.01767 2.60907 R2 2.07931 0.00302 0.00000 0.00261 0.00261 2.08192 R3 2.85162 -0.01077 0.00000 -0.01525 -0.01494 2.83668 R4 5.02872 0.01937 0.00000 -0.15650 -0.15611 4.87261 R5 2.62345 -0.00828 0.00000 -0.01110 -0.01173 2.61172 R6 2.07846 0.00344 0.00000 0.00237 0.00237 2.08082 R7 2.85734 -0.01390 0.00000 -0.01272 -0.01250 2.84483 R8 4.56023 0.03625 0.00000 -0.04894 -0.04762 4.51262 R9 2.68348 0.01719 0.00000 0.01036 0.00896 2.69243 R10 2.06839 0.00272 0.00000 0.00360 0.00360 2.07199 R11 2.06762 0.00255 0.00000 0.00344 0.00344 2.07106 R12 2.09963 0.00294 0.00000 0.00558 0.00484 2.10447 R13 2.10616 0.00581 0.00000 0.00928 0.00928 2.11543 R14 2.89413 -0.00806 0.00000 -0.00794 -0.00728 2.88685 R15 6.61619 -0.00672 0.00000 -0.10901 -0.10990 6.50629 R16 2.10509 0.00610 0.00000 0.00973 0.00973 2.11482 R17 2.10185 0.00501 0.00000 0.00666 0.00666 2.10851 R18 2.84993 0.00612 0.00000 0.00244 0.00215 2.85208 R19 2.64751 0.00391 0.00000 0.00597 0.00549 2.65300 R20 2.29520 0.02883 0.00000 0.00794 0.00794 2.30314 R21 2.63401 -0.01589 0.00000 -0.01559 -0.01459 2.61942 R22 2.08509 0.00278 0.00000 0.00118 0.00187 2.08696 R23 2.86687 -0.00753 0.00000 -0.01163 -0.01116 2.85572 R24 2.07113 0.00026 0.00000 -0.00051 -0.00051 2.07061 R25 2.65160 0.00443 0.00000 0.00634 0.00631 2.65791 R26 2.29414 0.02373 0.00000 0.00977 0.00977 2.30391 A1 2.05734 0.00379 0.00000 0.02273 0.02069 2.07803 A2 2.01258 0.00365 0.00000 0.01701 0.01643 2.02900 A3 1.89249 -0.00179 0.00000 -0.04724 -0.04754 1.84495 A4 1.96280 0.00104 0.00000 0.01100 0.01084 1.97364 A5 1.81963 -0.00344 0.00000 -0.02668 -0.02646 1.79317 A6 1.66100 -0.00701 0.00000 0.00607 0.00689 1.66789 A7 2.05575 0.00481 0.00000 0.01848 0.01738 2.07313 A8 2.02628 0.00098 0.00000 0.00916 0.00865 2.03493 A9 1.89223 -0.00366 0.00000 -0.05404 -0.05386 1.83837 A10 1.97613 0.00060 0.00000 0.00880 0.00864 1.98477 A11 1.70109 -0.00259 0.00000 -0.00366 -0.00351 1.69759 A12 1.74837 -0.00314 0.00000 0.00702 0.00726 1.75563 A13 2.03180 0.00114 0.00000 0.00775 0.00772 2.03951 A14 2.13884 -0.00096 0.00000 -0.00321 -0.00321 2.13562 A15 2.11129 -0.00031 0.00000 -0.00496 -0.00497 2.10632 A16 2.02786 -0.00173 0.00000 0.00575 0.00570 2.03355 A17 2.14486 0.00031 0.00000 -0.00270 -0.00268 2.14219 A18 2.10908 0.00138 0.00000 -0.00335 -0.00337 2.10571 A19 1.94494 0.00119 0.00000 0.01015 0.01032 1.95526 A20 1.86134 -0.00162 0.00000 -0.00479 -0.00471 1.85664 A21 1.95028 0.00153 0.00000 0.00707 0.00662 1.95690 A22 1.86483 -0.00118 0.00000 -0.00758 -0.00784 1.85699 A23 1.91878 0.00015 0.00000 -0.00298 -0.00288 1.91590 A24 1.92090 -0.00025 0.00000 -0.00271 -0.00244 1.91846 A25 1.72121 0.00437 0.00000 -0.02211 -0.02269 1.69852 A26 1.95016 0.00616 0.00000 0.01125 0.01056 1.96071 A27 1.86914 -0.00459 0.00000 -0.01035 -0.01027 1.85887 A28 1.92294 0.00059 0.00000 0.00469 0.00503 1.92797 A29 1.91202 -0.00074 0.00000 -0.00407 -0.00390 1.90812 A30 1.93601 -0.00301 0.00000 -0.00302 -0.00284 1.93317 A31 1.87063 0.00134 0.00000 0.00074 0.00064 1.87127 A32 1.90045 -0.00012 0.00000 0.00052 0.00014 1.90059 A33 2.30908 0.01030 0.00000 0.02390 0.02401 2.33309 A34 2.07304 -0.01037 0.00000 -0.02377 -0.02368 2.04936 A35 1.19314 0.02567 0.00000 0.07500 0.07569 1.26883 A36 1.88886 -0.00748 0.00000 -0.01844 -0.01865 1.87022 A37 2.22083 -0.00959 0.00000 -0.06202 -0.06343 2.15740 A38 1.87059 -0.00151 0.00000 -0.00058 0.00049 1.87108 A39 1.94400 -0.01242 0.00000 -0.01162 -0.01040 1.93360 A40 2.10351 0.01165 0.00000 0.04684 0.04437 2.14788 A41 1.74452 0.00788 0.00000 0.03865 0.03879 1.78331 A42 1.10587 0.01630 0.00000 0.07619 0.07748 1.18335 A43 2.29662 -0.01602 0.00000 -0.10710 -0.10919 2.18743 A44 1.85935 0.00657 0.00000 0.00584 0.00421 1.86356 A45 2.19467 0.00376 0.00000 0.03257 0.02777 2.22244 A46 1.93248 -0.00932 0.00000 -0.00068 0.00476 1.93725 A47 1.89916 0.00066 0.00000 0.00317 0.00399 1.90315 A48 2.31811 0.00702 0.00000 0.01877 0.01838 2.33648 A49 2.06418 -0.00825 0.00000 -0.02190 -0.02233 2.04185 A50 1.88790 -0.00595 0.00000 -0.00871 -0.00865 1.87925 A51 0.95023 0.00834 0.00000 0.07305 0.07365 1.02388 D1 -3.08473 0.00088 0.00000 0.02538 0.02667 -3.05806 D2 0.00073 0.00011 0.00000 0.01909 0.01989 0.02063 D3 0.81187 -0.01027 0.00000 -0.04333 -0.04297 0.76891 D4 -2.38585 -0.01104 0.00000 -0.04962 -0.04974 -2.43559 D5 -1.02470 -0.00252 0.00000 -0.03126 -0.03089 -1.05559 D6 2.06076 -0.00329 0.00000 -0.03755 -0.03767 2.02309 D7 -0.79644 0.00618 0.00000 0.04261 0.04275 -0.75368 D8 1.29738 0.00596 0.00000 0.03760 0.03753 1.33491 D9 -2.95694 0.00528 0.00000 0.03513 0.03513 -2.92181 D10 3.05999 -0.00547 0.00000 -0.02725 -0.02682 3.03317 D11 -1.12937 -0.00569 0.00000 -0.03226 -0.03204 -1.16142 D12 0.89949 -0.00637 0.00000 -0.03473 -0.03444 0.86505 D13 1.17929 0.00135 0.00000 -0.00306 -0.00318 1.17611 D14 -3.01007 0.00112 0.00000 -0.00807 -0.00841 -3.01848 D15 -0.98121 0.00044 0.00000 -0.01054 -0.01081 -0.99202 D16 0.80879 0.00095 0.00000 0.02344 0.02344 0.83222 D17 -0.99943 -0.00364 0.00000 0.03070 0.02793 -0.97150 D18 -2.65447 -0.01126 0.00000 -0.07886 -0.07399 -2.72846 D19 3.01461 0.00240 0.00000 0.00803 0.00828 3.02289 D20 1.20640 -0.00219 0.00000 0.01529 0.01278 1.21917 D21 -0.44865 -0.00981 0.00000 -0.09427 -0.08914 -0.53779 D22 -1.26569 0.00049 0.00000 0.01580 0.01610 -1.24959 D23 -3.07390 -0.00410 0.00000 0.02305 0.02059 -3.05331 D24 1.55424 -0.01171 0.00000 -0.08651 -0.08133 1.47291 D25 3.07001 -0.00225 0.00000 -0.02185 -0.02248 3.04753 D26 -0.01817 0.00031 0.00000 -0.01283 -0.01314 -0.03131 D27 -0.78761 0.00666 0.00000 0.03114 0.03070 -0.75690 D28 2.40740 0.00921 0.00000 0.04017 0.04005 2.44745 D29 1.16265 0.00089 0.00000 0.00927 0.00919 1.17184 D30 -1.92553 0.00344 0.00000 0.01830 0.01853 -1.90700 D31 2.88713 -0.00409 0.00000 -0.01744 -0.01699 2.87013 D32 -1.36702 -0.00583 0.00000 -0.02396 -0.02374 -1.39075 D33 0.73278 -0.00628 0.00000 -0.02622 -0.02590 0.70688 D34 -0.93847 0.00611 0.00000 0.03708 0.03707 -0.90140 D35 1.09057 0.00437 0.00000 0.03056 0.03033 1.12089 D36 -3.09282 0.00392 0.00000 0.02829 0.02817 -3.06466 D37 0.85480 0.00186 0.00000 0.03881 0.03913 0.89393 D38 2.88384 0.00012 0.00000 0.03228 0.03239 2.91623 D39 -1.29955 -0.00033 0.00000 0.03002 0.03023 -1.26932 D40 0.64113 0.00600 0.00000 0.02452 0.02538 0.66651 D41 -1.13498 -0.00136 0.00000 -0.00007 0.00059 -1.13439 D42 2.40424 0.01044 0.00000 0.07781 0.07470 2.47895 D43 -1.49912 0.00322 0.00000 0.02557 0.02650 -1.47262 D44 3.00796 -0.00414 0.00000 0.00098 0.00171 3.00967 D45 0.26400 0.00767 0.00000 0.07886 0.07583 0.33982 D46 2.77148 0.00399 0.00000 0.01575 0.01674 2.78822 D47 0.99537 -0.00337 0.00000 -0.00884 -0.00805 0.98732 D48 -1.74860 0.00843 0.00000 0.06903 0.06607 -1.68253 D49 -0.00366 0.00136 0.00000 0.00551 0.00547 0.00182 D50 -3.09035 0.00214 0.00000 0.01165 0.01208 -3.07827 D51 3.08543 -0.00117 0.00000 -0.00331 -0.00365 3.08178 D52 -0.00127 -0.00039 0.00000 0.00282 0.00296 0.00169 D53 -0.51325 -0.00433 0.00000 -0.01124 -0.01156 -0.52481 D54 -2.54016 -0.00233 0.00000 -0.00645 -0.00673 -2.54689 D55 1.65891 -0.00142 0.00000 0.00290 0.00229 1.66120 D56 0.03949 -0.00177 0.00000 -0.01068 -0.01091 0.02858 D57 -2.02896 0.00058 0.00000 -0.00217 -0.00213 -2.03109 D58 2.19261 0.00122 0.00000 0.00129 0.00121 2.19382 D59 -2.12958 -0.00450 0.00000 -0.02662 -0.02691 -2.15649 D60 2.08515 -0.00214 0.00000 -0.01812 -0.01813 2.06702 D61 0.02354 -0.00150 0.00000 -0.01465 -0.01479 0.00875 D62 2.10408 -0.00299 0.00000 -0.01396 -0.01422 2.08986 D63 0.03562 -0.00063 0.00000 -0.00545 -0.00544 0.03019 D64 -2.02599 0.00000 0.00000 -0.00199 -0.00209 -2.02809 D65 -0.45614 -0.00391 0.00000 0.01285 0.01331 -0.44283 D66 -1.88109 0.00337 0.00000 -0.00538 -0.00589 -1.88698 D67 -0.07870 0.00141 0.00000 -0.00864 -0.00852 -0.08722 D68 2.25622 0.00579 0.00000 0.04435 0.04341 2.29963 D69 1.29984 0.00969 0.00000 -0.02546 -0.02582 1.27402 D70 3.10223 0.00772 0.00000 -0.02873 -0.02845 3.07378 D71 -0.84603 0.01210 0.00000 0.02426 0.02347 -0.82256 D72 0.11560 0.00159 0.00000 0.00025 -0.00011 0.11549 D73 -3.05919 -0.00324 0.00000 0.01835 0.01728 -3.04191 D74 0.13880 0.00221 0.00000 -0.00096 -0.00171 0.13709 D75 1.27313 0.02154 0.00000 0.08844 0.08927 1.36240 D76 -2.70716 0.01852 0.00000 0.12862 0.13340 -2.57376 D77 -1.12251 -0.02339 0.00000 -0.07743 -0.07887 -1.20138 D78 0.01181 -0.00406 0.00000 0.01197 0.01211 0.02392 D79 2.31471 -0.00707 0.00000 0.05215 0.05624 2.37094 D80 2.91443 -0.01399 0.00000 -0.10067 -0.10431 2.81013 D81 -2.23443 0.00534 0.00000 -0.01127 -0.01332 -2.24776 D82 0.06847 0.00233 0.00000 0.02891 0.03080 0.09927 D83 2.20611 0.01132 0.00000 0.02137 0.02342 2.22952 D84 -1.86402 0.00713 0.00000 0.05210 0.05583 -1.80819 D85 1.68201 0.01582 0.00000 0.05049 0.05019 1.73220 D86 -1.52595 0.00462 0.00000 0.05027 0.04975 -1.47620 D87 0.05836 0.00554 0.00000 -0.01178 -0.01213 0.04623 D88 3.13359 -0.00567 0.00000 -0.01201 -0.01258 3.12101 D89 -2.38166 0.00257 0.00000 -0.06232 -0.06055 -2.44221 D90 0.69357 -0.00864 0.00000 -0.06255 -0.06100 0.63257 D91 -0.10820 -0.00422 0.00000 0.00697 0.00729 -0.10091 D92 3.08865 0.00450 0.00000 0.00554 0.00607 3.09472 Item Value Threshold Converged? Maximum Force 0.036255 0.000450 NO RMS Force 0.008274 0.000300 NO Maximum Displacement 0.286892 0.001800 NO RMS Displacement 0.048119 0.001200 NO Predicted change in Energy=-2.271835D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244546 1.349380 0.141015 2 6 0 -1.254775 -1.313594 0.255773 3 6 0 -1.000184 -0.639948 1.435385 4 6 0 -0.993276 0.783532 1.375076 5 1 0 -1.170985 2.442874 0.028693 6 1 0 -1.179302 -2.412083 0.245652 7 1 0 -0.754020 -1.161655 2.367815 8 1 0 -0.740176 1.378975 2.259673 9 6 0 -2.369794 -0.775306 -0.600540 10 1 0 -2.334975 -1.182832 -1.636347 11 1 0 -3.323523 -1.146382 -0.146840 12 6 0 -2.374549 0.751672 -0.645848 13 1 0 -3.320035 1.132973 -0.184233 14 1 0 -2.351410 1.116171 -1.700153 15 6 0 1.145962 -1.043367 0.262379 16 6 0 0.627814 -0.868662 -1.144338 17 6 0 0.624451 0.490963 -1.414135 18 6 0 1.174465 1.180446 -0.187040 19 8 0 1.547362 0.207442 0.757663 20 1 0 1.075512 -1.616424 -1.822613 21 1 0 0.965170 0.987682 -2.329442 22 8 0 1.287900 -2.008274 0.993276 23 8 0 1.400087 2.344025 0.098575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.665466 0.000000 3 C 2.385903 1.382064 0.000000 4 C 1.380662 2.391477 1.424774 0.000000 5 H 1.101706 3.764258 3.392896 2.144235 0.000000 6 H 3.763484 1.101125 2.141964 3.394431 4.859809 7 H 3.391836 2.175905 1.096449 2.196936 4.317173 8 H 2.178067 3.395638 2.196156 1.095957 2.508934 9 C 2.516025 1.505422 2.457467 2.868421 3.491384 10 H 3.280267 2.182670 3.392923 3.838674 4.156077 11 H 3.260956 2.114185 2.856189 3.386864 4.188913 12 C 1.501105 2.516374 2.856049 2.448074 2.182598 13 H 2.111935 3.231810 3.338880 2.822652 2.525785 14 H 2.160888 3.306359 3.839448 3.378197 2.478397 15 C 3.384450 2.415907 2.478838 3.025227 4.192461 16 C 3.174520 2.387973 3.059029 3.421276 3.946891 17 C 2.578474 3.094594 3.469606 3.237644 3.019156 18 C 2.446993 3.509634 3.267292 2.701268 2.672340 19 O 3.078803 3.227602 2.769001 2.677297 3.594157 20 H 4.246705 3.137137 3.984542 4.501654 4.995196 21 H 3.334191 4.111857 4.548156 4.195312 3.498791 22 O 4.291092 2.737094 2.702426 3.625426 5.175833 23 O 2.825810 4.522298 4.056163 3.129341 2.573920 6 7 8 9 10 6 H 0.000000 7 H 2.499602 0.000000 8 H 4.315232 2.542969 0.000000 9 C 2.193707 3.401636 3.934133 0.000000 10 H 2.527559 4.305018 4.928003 1.113636 0.000000 11 H 2.520661 3.595285 4.340785 1.119438 1.788068 12 C 3.497532 3.920344 3.392158 1.527658 2.173698 13 H 4.163527 4.285173 3.562143 2.172050 2.905500 14 H 4.196256 4.928338 4.283148 2.187960 2.299947 15 C 2.698243 2.838448 3.662574 3.630018 3.967560 16 C 2.753160 3.785568 4.302390 3.047964 3.019751 17 C 3.799486 4.351376 4.018413 3.351250 3.407224 18 C 4.316678 3.966330 3.113145 4.069118 4.472331 19 O 3.815594 3.124640 2.976803 4.260824 4.768300 20 H 3.161484 4.594963 5.379052 3.751143 3.442981 21 H 4.773706 5.444216 4.911343 4.149604 4.010296 22 O 2.609423 2.602990 4.146120 4.176025 4.552087 23 O 5.412526 4.698874 3.190986 4.942771 5.422118 11 12 13 14 15 11 H 0.000000 12 C 2.179947 0.000000 13 H 2.279665 1.119117 0.000000 14 H 2.911517 1.115775 1.799035 0.000000 15 C 4.489362 4.054755 4.988091 4.554860 0.000000 16 C 4.084752 3.447921 4.529222 3.622743 1.509255 17 C 4.457964 3.106805 4.181364 3.054250 2.331704 18 C 5.064350 3.604144 4.494751 3.837374 2.268950 19 O 5.135804 4.200882 5.043345 4.697560 1.403906 20 H 4.730821 4.346904 5.437307 4.384731 2.163457 21 H 5.264112 3.747521 4.794373 3.378198 3.297784 22 O 4.827831 4.870068 5.699739 5.501026 1.218770 23 O 5.878406 4.163848 4.881206 4.337831 3.400858 16 17 18 19 20 16 C 0.000000 17 C 1.386139 0.000000 18 C 2.326820 1.511180 0.000000 19 O 2.370902 2.376732 1.406504 0.000000 20 H 1.104373 2.193489 3.241508 3.194832 0.000000 21 H 2.228070 1.095721 2.161214 3.236964 2.655263 22 O 2.510741 3.532984 3.402050 2.243263 2.850944 23 O 3.530240 2.514705 1.219179 2.240775 4.413782 21 22 23 21 H 0.000000 22 O 4.485572 0.000000 23 O 2.814975 4.444725 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 -0.942535 -1.372240 -0.417485 2 6 0 -1.239813 1.245485 -0.012703 3 6 0 -0.813739 0.853346 -1.267609 4 6 0 -0.653317 -0.545602 -1.484841 5 1 0 -0.757247 -2.454057 -0.512863 6 1 0 -1.288346 2.320939 0.218638 7 1 0 -0.549947 1.574909 -2.049889 8 1 0 -0.262169 -0.921900 -2.436958 9 6 0 -2.355740 0.443029 0.601353 10 1 0 -2.453519 0.631918 1.694488 11 1 0 -3.303466 0.809183 0.131364 12 6 0 -2.194076 -1.054799 0.348147 13 1 0 -3.049127 -1.419508 -0.274988 14 1 0 -2.218934 -1.623154 1.307995 15 6 0 1.168133 1.205293 0.179096 16 6 0 0.556579 0.699939 1.463023 17 6 0 0.682151 -0.680500 1.461456 18 6 0 1.406507 -1.051083 0.188019 19 8 0 1.746528 0.124512 -0.505245 20 1 0 0.859703 1.331557 2.316729 21 1 0 0.998158 -1.319989 2.293200 22 8 0 1.262429 2.308003 -0.331336 23 8 0 1.783543 -2.105903 -0.293225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1733416 0.9813055 0.7565896 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2963960104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999244 0.001960 0.022048 0.031967 Ang= 4.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6405211. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8813388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1705. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1705 333. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1705. Iteration 1 A^-1*A deviation from orthogonality is 7.33D-10 for 1701 1223. Iteration 2 A*A^-1 deviation from unit magnitude is 2.44D-15 for 736. Iteration 2 A*A^-1 deviation from orthogonality is 3.11D-15 for 1689 250. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 302. Iteration 2 A^-1*A deviation from orthogonality is 2.99D-16 for 649 622. Error on total polarization charges = -0.00033 SCF Done: E(RAM1) = 0.714177760671E-02 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8008555. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=3.85D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.90D-02 Max=4.54D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.70D-03 Max=1.19D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.37D-03 Max=2.09D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.61D-04 Max=1.99D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.26D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.54D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.39D-07 Max=1.08D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.88D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=3.61D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=7.07D-09 Max=6.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 133.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047669250 0.013376780 0.027640467 2 6 -0.054750750 -0.011257014 0.021834543 3 6 -0.007309785 -0.001954298 -0.009839225 4 6 -0.002046943 0.004777400 -0.014270826 5 1 0.009327196 0.000607813 -0.005242151 6 1 0.007935045 -0.001436537 -0.005117084 7 1 0.007605722 -0.000412642 -0.000346690 8 1 0.008315790 0.000304853 -0.000684484 9 6 0.020254912 0.008916014 -0.005314279 10 1 0.002891905 -0.002406176 -0.003502756 11 1 -0.002619758 -0.001069374 0.002201411 12 6 0.020143187 -0.009742978 -0.007271876 13 1 -0.002814611 0.002148875 0.001281037 14 1 0.000405690 -0.000180788 -0.003095539 15 6 -0.006327181 0.003207732 -0.014588548 16 6 0.045485539 0.025840563 0.002608135 17 6 0.041232950 -0.016551310 0.023230046 18 6 -0.016050119 -0.008560999 -0.012653274 19 8 0.006812077 0.001458286 0.005886316 20 1 -0.029946021 -0.007286346 -0.006267597 21 1 -0.026258290 0.001123942 -0.009311672 22 8 0.016033532 -0.011143609 0.008610075 23 8 0.009349163 0.010239812 0.004213971 ------------------------------------------------------------------- Cartesian Forces: Max 0.054750750 RMS 0.015786797 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025460249 RMS 0.005654941 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01560 0.00032 0.00149 0.00429 0.00777 Eigenvalues --- 0.01075 0.01152 0.01412 0.01517 0.01569 Eigenvalues --- 0.01775 0.01991 0.02164 0.02477 0.02722 Eigenvalues --- 0.03116 0.03201 0.03231 0.03510 0.03798 Eigenvalues --- 0.03824 0.04103 0.04337 0.04473 0.04807 Eigenvalues --- 0.05481 0.06034 0.07485 0.08256 0.08467 Eigenvalues --- 0.09302 0.10519 0.10976 0.11634 0.11841 Eigenvalues --- 0.14055 0.15900 0.16297 0.23580 0.27561 Eigenvalues --- 0.29822 0.30418 0.30703 0.31665 0.32588 Eigenvalues --- 0.32937 0.34503 0.35143 0.35527 0.35607 Eigenvalues --- 0.36579 0.36808 0.37235 0.37815 0.38256 Eigenvalues --- 0.40673 0.43828 0.48177 0.55158 0.63064 Eigenvalues --- 0.68907 1.16421 1.177191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.62773 0.47882 -0.17450 -0.16086 0.15559 A35 R15 D83 D81 D76 1 -0.14351 0.13072 -0.11843 -0.10889 -0.10450 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05177 -0.04493 0.01180 -0.01560 2 R2 -0.00301 0.00014 0.00056 0.00032 3 R3 0.02424 -0.00610 0.00260 0.00149 4 R4 -0.53380 0.62773 -0.01088 0.00429 5 R5 0.04653 -0.04902 0.01171 0.00777 6 R6 -0.00280 -0.00017 0.00829 0.01075 7 R7 0.01567 -0.01061 -0.02543 0.01152 8 R8 -0.50347 0.47882 0.01656 0.01412 9 R9 -0.05138 0.05195 -0.00790 0.01517 10 R10 -0.00375 -0.00074 -0.00421 0.01569 11 R11 -0.00358 -0.00106 -0.00256 0.01775 12 R12 -0.01407 0.00038 -0.00231 0.01991 13 R13 -0.00953 0.00102 0.00008 0.02164 14 R14 0.02988 -0.00034 -0.00907 0.02477 15 R15 -0.32103 0.13072 0.00161 0.02722 16 R16 -0.00907 0.00052 0.00571 0.03116 17 R17 -0.00718 0.00017 0.00053 0.03201 18 R18 0.00570 -0.00812 -0.01000 0.03231 19 R19 0.00477 0.00422 0.01522 0.03510 20 R20 -0.00763 -0.00333 0.00647 0.03798 21 R21 0.04815 -0.04856 -0.00038 0.03824 22 R22 -0.00313 -0.00135 -0.00876 0.04103 23 R23 -0.00090 0.00520 0.00044 0.04337 24 R24 0.00072 0.00230 0.01870 0.04473 25 R25 0.00010 0.00255 -0.00255 0.04807 26 R26 -0.00779 -0.00583 0.00050 0.05481 27 A1 -0.03758 0.00700 0.00011 0.06034 28 A2 -0.01504 0.03422 -0.00020 0.07485 29 A3 -0.01554 0.01136 0.00318 0.08256 30 A4 -0.00514 -0.00149 0.00515 0.08467 31 A5 0.03133 0.01144 0.00389 0.09302 32 A6 0.07959 -0.08907 0.00128 0.10519 33 A7 -0.02956 0.00867 -0.00065 0.10976 34 A8 -0.01967 0.03790 0.00394 0.11634 35 A9 -0.00417 0.03632 -0.00014 0.11841 36 A10 -0.00493 0.00393 0.00056 0.14055 37 A11 0.03512 -0.04608 0.00647 0.15900 38 A12 0.05724 -0.07512 0.01280 0.16297 39 A13 -0.01603 0.01051 0.01169 0.23580 40 A14 -0.00031 0.01067 -0.02201 0.27561 41 A15 0.01672 -0.02193 -0.01985 0.29822 42 A16 -0.01013 0.00585 0.01118 0.30418 43 A17 -0.00320 0.01374 0.01140 0.30703 44 A18 0.01398 -0.02053 0.02230 0.31665 45 A19 -0.01018 -0.00393 -0.00077 0.32588 46 A20 0.00038 -0.00809 -0.00294 0.32937 47 A21 -0.00589 0.01107 0.00129 0.34503 48 A22 0.00926 0.00505 0.00868 0.35143 49 A23 0.00334 0.00458 0.00319 0.35527 50 A24 0.00407 -0.00970 0.00314 0.35607 51 A25 -0.04383 0.10122 0.00154 0.36579 52 A26 -0.03745 0.00955 -0.00166 0.36808 53 A27 0.01785 -0.00492 0.00518 0.37235 54 A28 0.00327 0.00046 -0.00878 0.37815 55 A29 0.00315 -0.00705 -0.00437 0.38256 56 A30 0.01896 0.00219 -0.00794 0.40673 57 A31 -0.00445 -0.00115 -0.00665 0.43828 58 A32 0.00033 -0.01114 0.00315 0.48177 59 A33 -0.01534 -0.00229 0.00942 0.55158 60 A34 0.01505 0.01244 0.00033 0.63064 61 A35 0.12585 -0.14351 -0.00543 0.68907 62 A36 0.01034 -0.01089 -0.00101 1.16421 63 A37 -0.01386 0.03961 0.02197 1.17719 64 A38 -0.01412 0.01193 0.000001000.00000 65 A39 -0.00507 0.05021 0.000001000.00000 66 A40 -0.03426 -0.00166 0.000001000.00000 67 A41 0.02623 -0.03273 0.000001000.00000 68 A42 0.13788 -0.16086 0.000001000.00000 69 A43 0.00656 0.07243 0.000001000.00000 70 A44 0.00736 0.00831 0.000001000.00000 71 A45 -0.07435 -0.00038 0.000001000.00000 72 A46 0.00578 0.03439 0.000001000.00000 73 A47 -0.00872 -0.01485 0.000001000.00000 74 A48 -0.01148 -0.00119 0.000001000.00000 75 A49 0.02092 0.01324 0.000001000.00000 76 A50 0.01729 -0.00034 0.000001000.00000 77 A51 0.07324 -0.05992 0.000001000.00000 78 D1 -0.01373 -0.00829 0.000001000.00000 79 D2 -0.00153 -0.02618 0.000001000.00000 80 D3 0.07291 -0.06644 0.000001000.00000 81 D4 0.08511 -0.08433 0.000001000.00000 82 D5 -0.00653 0.01870 0.000001000.00000 83 D6 0.00567 0.00081 0.000001000.00000 84 D7 -0.07779 0.05961 0.000001000.00000 85 D8 -0.08402 0.05332 0.000001000.00000 86 D9 -0.07761 0.04943 0.000001000.00000 87 D10 0.01605 0.00266 0.000001000.00000 88 D11 0.00982 -0.00363 0.000001000.00000 89 D12 0.01623 -0.00752 0.000001000.00000 90 D13 -0.05521 0.03241 0.000001000.00000 91 D14 -0.06144 0.02612 0.000001000.00000 92 D15 -0.05503 0.02223 0.000001000.00000 93 D16 0.04459 -0.03098 0.000001000.00000 94 D17 0.02902 -0.03197 0.000001000.00000 95 D18 -0.06526 0.04886 0.000001000.00000 96 D19 0.01005 -0.01174 0.000001000.00000 97 D20 -0.00552 -0.01272 0.000001000.00000 98 D21 -0.09979 0.06811 0.000001000.00000 99 D22 0.03491 -0.03718 0.000001000.00000 100 D23 0.01934 -0.03817 0.000001000.00000 101 D24 -0.07493 0.04266 0.000001000.00000 102 D25 0.00955 0.00009 0.000001000.00000 103 D26 0.00219 0.01438 0.000001000.00000 104 D27 -0.07484 0.07883 0.000001000.00000 105 D28 -0.08220 0.09312 0.000001000.00000 106 D29 -0.01728 0.02875 0.000001000.00000 107 D30 -0.02464 0.04303 0.000001000.00000 108 D31 0.04836 -0.06470 0.000001000.00000 109 D32 0.05437 -0.06549 0.000001000.00000 110 D33 0.05620 -0.07618 0.000001000.00000 111 D34 -0.04071 0.01105 0.000001000.00000 112 D35 -0.03470 0.01025 0.000001000.00000 113 D36 -0.03287 -0.00043 0.000001000.00000 114 D37 0.02580 -0.07697 0.000001000.00000 115 D38 0.03181 -0.07777 0.000001000.00000 116 D39 0.03364 -0.08845 0.000001000.00000 117 D40 0.03510 -0.03157 0.000001000.00000 118 D41 0.02213 -0.01206 0.000001000.00000 119 D42 0.10762 -0.06420 0.000001000.00000 120 D43 0.05431 -0.03410 0.000001000.00000 121 D44 0.04134 -0.01460 0.000001000.00000 122 D45 0.12684 -0.06674 0.000001000.00000 123 D46 0.03669 -0.00832 0.000001000.00000 124 D47 0.02372 0.01118 0.000001000.00000 125 D48 0.10922 -0.04096 0.000001000.00000 126 D49 0.01251 -0.00547 0.000001000.00000 127 D50 0.00122 0.01073 0.000001000.00000 128 D51 0.01911 -0.01828 0.000001000.00000 129 D52 0.00782 -0.00208 0.000001000.00000 130 D53 0.03399 -0.02194 0.000001000.00000 131 D54 0.03337 -0.01317 0.000001000.00000 132 D55 0.02143 -0.00698 0.000001000.00000 133 D56 0.01619 0.00888 0.000001000.00000 134 D57 0.01499 0.01371 0.000001000.00000 135 D58 0.00718 0.01815 0.000001000.00000 136 D59 0.03121 0.00252 0.000001000.00000 137 D60 0.03002 0.00735 0.000001000.00000 138 D61 0.02221 0.01179 0.000001000.00000 139 D62 0.01563 -0.00063 0.000001000.00000 140 D63 0.01444 0.00421 0.000001000.00000 141 D64 0.00663 0.00865 0.000001000.00000 142 D65 0.08853 -0.05512 0.000001000.00000 143 D66 -0.03216 0.03514 0.000001000.00000 144 D67 0.01334 -0.01474 0.000001000.00000 145 D68 -0.05040 0.03648 0.000001000.00000 146 D69 -0.03585 0.10083 0.000001000.00000 147 D70 0.00965 0.05095 0.000001000.00000 148 D71 -0.05409 0.10217 0.000001000.00000 149 D72 -0.01620 0.04587 0.000001000.00000 150 D73 -0.01355 -0.00779 0.000001000.00000 151 D74 -0.02097 0.00158 0.000001000.00000 152 D75 0.13125 -0.17450 0.000001000.00000 153 D76 0.06414 -0.10450 0.000001000.00000 154 D77 -0.15533 0.15559 0.000001000.00000 155 D78 -0.00312 -0.02048 0.000001000.00000 156 D79 -0.07022 0.04951 0.000001000.00000 157 D80 -0.09917 0.06718 0.000001000.00000 158 D81 0.05305 -0.10889 0.000001000.00000 159 D82 -0.01406 -0.03890 0.000001000.00000 160 D83 0.12702 -0.11843 0.000001000.00000 161 D84 0.06471 -0.04438 0.000001000.00000 162 D85 0.05380 -0.03067 0.000001000.00000 163 D86 0.06871 -0.08519 0.000001000.00000 164 D87 -0.00788 0.05001 0.000001000.00000 165 D88 0.00703 -0.00451 0.000001000.00000 166 D89 0.08763 0.00775 0.000001000.00000 167 D90 0.10254 -0.04678 0.000001000.00000 168 D91 0.01514 -0.05875 0.000001000.00000 169 D92 0.00426 -0.01425 0.000001000.00000 RFO step: Lambda0=6.346922297D-03 Lambda=-4.39611304D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.04590252 RMS(Int)= 0.00168190 Iteration 2 RMS(Cart)= 0.00135962 RMS(Int)= 0.00109827 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00109827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60907 -0.01075 0.00000 -0.00535 -0.00601 2.60307 R2 2.08192 0.00176 0.00000 0.00085 0.00085 2.08277 R3 2.83668 -0.00592 0.00000 -0.00929 -0.00892 2.82776 R4 4.87261 0.01330 0.00000 -0.15963 -0.15927 4.71334 R5 2.61172 -0.00416 0.00000 -0.00292 -0.00335 2.60838 R6 2.08082 0.00202 0.00000 0.00097 0.00097 2.08179 R7 2.84483 -0.00816 0.00000 -0.00844 -0.00834 2.83649 R8 4.51262 0.02546 0.00000 -0.06574 -0.06470 4.44791 R9 2.69243 0.01024 0.00000 0.00045 -0.00074 2.69169 R10 2.07199 0.00161 0.00000 0.00246 0.00246 2.07445 R11 2.07106 0.00153 0.00000 0.00242 0.00242 2.07348 R12 2.10447 0.00173 0.00000 0.00380 0.00324 2.10770 R13 2.11543 0.00348 0.00000 0.00615 0.00615 2.12158 R14 2.88685 -0.00446 0.00000 -0.00478 -0.00429 2.88257 R15 6.50629 -0.00717 0.00000 -0.12229 -0.12304 6.38325 R16 2.11482 0.00364 0.00000 0.00631 0.00631 2.12114 R17 2.10851 0.00288 0.00000 0.00394 0.00394 2.11245 R18 2.85208 0.00267 0.00000 -0.00143 -0.00163 2.85045 R19 2.65300 0.00269 0.00000 0.00400 0.00363 2.65663 R20 2.30314 0.01586 0.00000 0.00458 0.00458 2.30772 R21 2.61942 -0.00883 0.00000 -0.00409 -0.00313 2.61629 R22 2.08696 0.00134 0.00000 -0.00147 -0.00093 2.08603 R23 2.85572 -0.00479 0.00000 -0.01029 -0.00994 2.84577 R24 2.07061 0.00012 0.00000 -0.00115 -0.00115 2.06946 R25 2.65791 0.00273 0.00000 0.00393 0.00388 2.66178 R26 2.30391 0.01249 0.00000 0.00533 0.00533 2.30925 A1 2.07803 0.00289 0.00000 0.01734 0.01557 2.09360 A2 2.02900 0.00299 0.00000 0.01324 0.01288 2.04188 A3 1.84495 -0.00292 0.00000 -0.04578 -0.04600 1.79894 A4 1.97364 0.00092 0.00000 0.01037 0.01028 1.98392 A5 1.79317 -0.00289 0.00000 -0.02426 -0.02412 1.76905 A6 1.66789 -0.00477 0.00000 0.01014 0.01069 1.67858 A7 2.07313 0.00331 0.00000 0.01420 0.01316 2.08629 A8 2.03493 0.00143 0.00000 0.00798 0.00770 2.04263 A9 1.83837 -0.00389 0.00000 -0.05351 -0.05343 1.78493 A10 1.98477 0.00068 0.00000 0.00797 0.00790 1.99267 A11 1.69759 -0.00219 0.00000 -0.00178 -0.00168 1.69591 A12 1.75563 -0.00245 0.00000 0.01022 0.01040 1.76603 A13 2.03951 0.00112 0.00000 0.00642 0.00649 2.04600 A14 2.13562 -0.00051 0.00000 -0.00364 -0.00369 2.13194 A15 2.10632 -0.00072 0.00000 -0.00331 -0.00338 2.10294 A16 2.03355 -0.00081 0.00000 0.00606 0.00590 2.03945 A17 2.14219 0.00037 0.00000 -0.00403 -0.00396 2.13823 A18 2.10571 0.00038 0.00000 -0.00253 -0.00249 2.10323 A19 1.95526 0.00093 0.00000 0.00768 0.00783 1.96309 A20 1.85664 -0.00122 0.00000 -0.00313 -0.00301 1.85362 A21 1.95690 0.00135 0.00000 0.00612 0.00561 1.96252 A22 1.85699 -0.00096 0.00000 -0.00707 -0.00729 1.84970 A23 1.91590 0.00012 0.00000 -0.00198 -0.00181 1.91409 A24 1.91846 -0.00041 0.00000 -0.00255 -0.00231 1.91616 A25 1.69852 0.00274 0.00000 -0.02425 -0.02490 1.67362 A26 1.96071 0.00403 0.00000 0.00825 0.00777 1.96848 A27 1.85887 -0.00297 0.00000 -0.00631 -0.00630 1.85257 A28 1.92797 0.00049 0.00000 0.00293 0.00321 1.93117 A29 1.90812 -0.00077 0.00000 -0.00351 -0.00336 1.90476 A30 1.93317 -0.00171 0.00000 -0.00173 -0.00164 1.93153 A31 1.87127 0.00073 0.00000 -0.00028 -0.00034 1.87093 A32 1.90059 -0.00041 0.00000 0.00136 0.00113 1.90172 A33 2.33309 0.00637 0.00000 0.01417 0.01425 2.34734 A34 2.04936 -0.00602 0.00000 -0.01533 -0.01526 2.03410 A35 1.26883 0.01664 0.00000 0.07706 0.07729 1.34612 A36 1.87022 -0.00521 0.00000 -0.01253 -0.01263 1.85759 A37 2.15740 -0.00818 0.00000 -0.06665 -0.06764 2.08976 A38 1.87108 -0.00063 0.00000 -0.00208 -0.00135 1.86973 A39 1.93360 -0.00654 0.00000 -0.00408 -0.00244 1.93116 A40 2.14788 0.00812 0.00000 0.03711 0.03425 2.18213 A41 1.78331 0.00557 0.00000 0.03197 0.03200 1.81530 A42 1.18335 0.01077 0.00000 0.07608 0.07665 1.26000 A43 2.18743 -0.01300 0.00000 -0.09978 -0.10170 2.08573 A44 1.86356 0.00391 0.00000 0.00440 0.00318 1.86674 A45 2.22244 0.00238 0.00000 0.01998 0.01577 2.23821 A46 1.93725 -0.00384 0.00000 0.00945 0.01371 1.95095 A47 1.90315 0.00004 0.00000 0.00164 0.00226 1.90540 A48 2.33648 0.00445 0.00000 0.01257 0.01227 2.34875 A49 2.04185 -0.00485 0.00000 -0.01387 -0.01421 2.02764 A50 1.87925 -0.00314 0.00000 -0.00458 -0.00452 1.87473 A51 1.02388 0.00740 0.00000 0.07576 0.07616 1.10004 D1 -3.05806 0.00173 0.00000 0.02683 0.02770 -3.03036 D2 0.02063 0.00065 0.00000 0.01785 0.01838 0.03900 D3 0.76891 -0.00861 0.00000 -0.03731 -0.03707 0.73184 D4 -2.43559 -0.00969 0.00000 -0.04629 -0.04639 -2.48199 D5 -1.05559 -0.00248 0.00000 -0.02826 -0.02800 -1.08359 D6 2.02309 -0.00356 0.00000 -0.03724 -0.03732 1.98577 D7 -0.75368 0.00635 0.00000 0.03928 0.03930 -0.71438 D8 1.33491 0.00582 0.00000 0.03567 0.03558 1.37049 D9 -2.92181 0.00527 0.00000 0.03331 0.03327 -2.88853 D10 3.03317 -0.00409 0.00000 -0.02370 -0.02344 3.00973 D11 -1.16142 -0.00462 0.00000 -0.02731 -0.02717 -1.18858 D12 0.86505 -0.00517 0.00000 -0.02967 -0.02947 0.83558 D13 1.17611 0.00116 0.00000 -0.00392 -0.00406 1.17204 D14 -3.01848 0.00063 0.00000 -0.00753 -0.00779 -3.02627 D15 -0.99202 0.00008 0.00000 -0.00989 -0.01009 -1.00211 D16 0.83222 0.00127 0.00000 0.02046 0.02044 0.85266 D17 -0.97150 -0.00227 0.00000 0.01794 0.01556 -0.95593 D18 -2.72846 -0.00806 0.00000 -0.07108 -0.06757 -2.79602 D19 3.02289 0.00172 0.00000 0.00609 0.00644 3.02934 D20 1.21917 -0.00183 0.00000 0.00357 0.00157 1.22074 D21 -0.53779 -0.00761 0.00000 -0.08546 -0.08156 -0.61935 D22 -1.24959 0.00065 0.00000 0.01476 0.01504 -1.23455 D23 -3.05331 -0.00290 0.00000 0.01224 0.01016 -3.04315 D24 1.47291 -0.00868 0.00000 -0.07679 -0.07297 1.39995 D25 3.04753 -0.00228 0.00000 -0.02067 -0.02120 3.02633 D26 -0.03131 -0.00019 0.00000 -0.01098 -0.01125 -0.04256 D27 -0.75690 0.00623 0.00000 0.02824 0.02787 -0.72904 D28 2.44745 0.00832 0.00000 0.03794 0.03781 2.48526 D29 1.17184 0.00146 0.00000 0.01042 0.01031 1.18215 D30 -1.90700 0.00355 0.00000 0.02011 0.02026 -1.88674 D31 2.87013 -0.00380 0.00000 -0.01466 -0.01436 2.85578 D32 -1.39075 -0.00519 0.00000 -0.02097 -0.02082 -1.41157 D33 0.70688 -0.00570 0.00000 -0.02257 -0.02235 0.68453 D34 -0.90140 0.00525 0.00000 0.03415 0.03410 -0.86730 D35 1.12089 0.00387 0.00000 0.02784 0.02764 1.14853 D36 -3.06466 0.00336 0.00000 0.02625 0.02611 -3.03855 D37 0.89393 0.00177 0.00000 0.03951 0.03977 0.93370 D38 2.91623 0.00038 0.00000 0.03320 0.03331 2.94954 D39 -1.26932 -0.00012 0.00000 0.03160 0.03178 -1.23754 D40 0.66651 0.00381 0.00000 0.01706 0.01795 0.68446 D41 -1.13439 -0.00087 0.00000 -0.00262 -0.00211 -1.13650 D42 2.47895 0.00729 0.00000 0.06942 0.06637 2.54532 D43 -1.47262 0.00237 0.00000 0.01981 0.02081 -1.45181 D44 3.00967 -0.00231 0.00000 0.00013 0.00075 3.01042 D45 0.33982 0.00585 0.00000 0.07217 0.06923 0.40905 D46 2.78822 0.00281 0.00000 0.00959 0.01057 2.79879 D47 0.98732 -0.00187 0.00000 -0.01008 -0.00949 0.97783 D48 -1.68253 0.00630 0.00000 0.06195 0.05899 -1.62354 D49 0.00182 0.00084 0.00000 0.00306 0.00301 0.00483 D50 -3.07827 0.00190 0.00000 0.01190 0.01220 -3.06607 D51 3.08178 -0.00120 0.00000 -0.00648 -0.00678 3.07499 D52 0.00169 -0.00015 0.00000 0.00236 0.00241 0.00410 D53 -0.52481 -0.00337 0.00000 -0.00908 -0.00929 -0.53411 D54 -2.54689 -0.00182 0.00000 -0.00516 -0.00542 -2.55231 D55 1.66120 -0.00085 0.00000 0.00297 0.00241 1.66361 D56 0.02858 -0.00135 0.00000 -0.01035 -0.01056 0.01802 D57 -2.03109 0.00036 0.00000 -0.00529 -0.00529 -2.03638 D58 2.19382 0.00096 0.00000 -0.00176 -0.00184 2.19198 D59 -2.15649 -0.00363 0.00000 -0.02331 -0.02353 -2.18002 D60 2.06702 -0.00192 0.00000 -0.01825 -0.01826 2.04876 D61 0.00875 -0.00132 0.00000 -0.01471 -0.01481 -0.00606 D62 2.08986 -0.00230 0.00000 -0.01208 -0.01231 2.07755 D63 0.03019 -0.00059 0.00000 -0.00702 -0.00705 0.02314 D64 -2.02809 0.00002 0.00000 -0.00349 -0.00359 -2.03168 D65 -0.44283 -0.00239 0.00000 0.01339 0.01368 -0.42915 D66 -1.88698 0.00186 0.00000 -0.00893 -0.00924 -1.89622 D67 -0.08722 0.00049 0.00000 -0.00299 -0.00283 -0.09005 D68 2.29963 0.00547 0.00000 0.04251 0.04128 2.34091 D69 1.27402 0.00605 0.00000 -0.02132 -0.02137 1.25264 D70 3.07378 0.00468 0.00000 -0.01538 -0.01496 3.05882 D71 -0.82256 0.00966 0.00000 0.03012 0.02915 -0.79342 D72 0.11549 0.00132 0.00000 -0.00520 -0.00555 0.10995 D73 -3.04191 -0.00194 0.00000 0.00524 0.00447 -3.03744 D74 0.13709 0.00111 0.00000 -0.00002 -0.00058 0.13651 D75 1.36240 0.01426 0.00000 0.08826 0.08867 1.45107 D76 -2.57376 0.01580 0.00000 0.13391 0.13690 -2.43686 D77 -1.20138 -0.01535 0.00000 -0.07927 -0.08014 -1.28152 D78 0.02392 -0.00220 0.00000 0.00901 0.00911 0.03303 D79 2.37094 -0.00066 0.00000 0.05466 0.05734 2.42829 D80 2.81013 -0.01242 0.00000 -0.10614 -0.10888 2.70125 D81 -2.24776 0.00073 0.00000 -0.01786 -0.01963 -2.26738 D82 0.09927 0.00227 0.00000 0.02779 0.02861 0.12787 D83 2.22952 0.00716 0.00000 0.03013 0.03164 2.26117 D84 -1.80819 0.00693 0.00000 0.05960 0.06250 -1.74569 D85 1.73220 0.01077 0.00000 0.04095 0.04080 1.77300 D86 -1.47620 0.00358 0.00000 0.04702 0.04672 -1.42949 D87 0.04623 0.00330 0.00000 -0.01237 -0.01270 0.03352 D88 3.12101 -0.00390 0.00000 -0.00630 -0.00679 3.11422 D89 -2.44221 -0.00038 0.00000 -0.05556 -0.05415 -2.49636 D90 0.63257 -0.00757 0.00000 -0.04949 -0.04823 0.58434 D91 -0.10091 -0.00278 0.00000 0.01075 0.01111 -0.08980 D92 3.09472 0.00268 0.00000 0.00481 0.00540 3.10012 Item Value Threshold Converged? Maximum Force 0.025460 0.000450 NO RMS Force 0.005655 0.000300 NO Maximum Displacement 0.275844 0.001800 NO RMS Displacement 0.045777 0.001200 NO Predicted change in Energy=-1.679267D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262157 1.351806 0.115263 2 6 0 -1.279619 -1.323197 0.242779 3 6 0 -0.994349 -0.638066 1.406579 4 6 0 -0.981797 0.784651 1.338862 5 1 0 -1.163911 2.440964 -0.021937 6 1 0 -1.192719 -2.421235 0.223802 7 1 0 -0.718502 -1.153917 2.335484 8 1 0 -0.692616 1.381353 2.213080 9 6 0 -2.383946 -0.779125 -0.615979 10 1 0 -2.363532 -1.194686 -1.650820 11 1 0 -3.343556 -1.138696 -0.157396 12 6 0 -2.378947 0.745128 -0.674604 13 1 0 -3.329191 1.133896 -0.220945 14 1 0 -2.349762 1.099119 -1.734535 15 6 0 1.201565 -1.048722 0.284827 16 6 0 0.605323 -0.856363 -1.087306 17 6 0 0.582489 0.505651 -1.334666 18 6 0 1.206827 1.179288 -0.141266 19 8 0 1.629680 0.197154 0.775596 20 1 0 0.984532 -1.621154 -1.787198 21 1 0 0.819200 1.029323 -2.266872 22 8 0 1.383361 -2.013243 1.011440 23 8 0 1.458800 2.337679 0.155256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.678097 0.000000 3 C 2.387218 1.380294 0.000000 4 C 1.377484 2.394393 1.424383 0.000000 5 H 1.102153 3.775231 3.398505 2.151352 0.000000 6 H 3.775241 1.101635 2.148954 3.400817 4.868491 7 H 3.391694 2.173229 1.097751 2.195592 4.321920 8 H 2.173956 3.397241 2.195345 1.097240 2.517974 9 C 2.516743 1.501006 2.457970 2.869289 3.494331 10 H 3.288875 2.185658 3.395906 3.842547 4.160565 11 H 3.257171 2.110455 2.866255 3.393517 4.193229 12 C 1.496385 2.515568 2.856862 2.451048 2.185897 13 H 2.105504 3.233124 3.352636 2.839935 2.537020 14 H 2.160669 3.304934 3.836867 3.378756 2.477859 15 C 3.444011 2.496673 2.499800 3.039624 4.226995 16 C 3.132038 2.353734 2.970869 3.331391 3.890702 17 C 2.494192 3.049666 3.362876 3.110079 2.918665 18 C 2.488263 3.548567 3.247118 2.671440 2.688208 19 O 3.183077 3.325564 2.825113 2.735367 3.670816 20 H 4.183953 3.055481 3.883638 4.407562 4.922678 21 H 3.179718 4.029607 4.423051 4.037917 3.311373 22 O 4.373266 2.856302 2.775022 3.678232 5.234159 23 O 2.894331 4.572593 4.054480 3.125593 2.630718 6 7 8 9 10 6 H 0.000000 7 H 2.508023 0.000000 8 H 4.320533 2.538355 0.000000 9 C 2.195627 3.409590 3.941045 0.000000 10 H 2.527733 4.312587 4.935348 1.115349 0.000000 11 H 2.533046 3.620165 4.358587 1.122694 1.787148 12 C 3.498589 3.927350 3.404000 1.525388 2.171661 13 H 4.171483 4.311046 3.596838 2.170066 2.898160 14 H 4.191267 4.929729 4.290624 2.186352 2.295373 15 C 2.760455 2.811212 3.634742 3.706753 4.059304 16 C 2.720438 3.681920 4.193395 3.027184 3.040742 17 C 3.761230 4.232818 3.870304 3.311631 3.416159 18 C 4.342218 3.909606 3.031774 4.117570 4.545544 19 O 3.889264 3.126116 2.976868 4.358761 4.875496 20 H 3.069963 4.484990 5.275424 3.664343 3.377871 21 H 4.707188 5.320971 4.741253 4.031882 3.931350 22 O 2.724522 2.628566 4.156549 4.285340 4.668712 23 O 5.448166 4.656745 3.126945 5.007591 5.509059 11 12 13 14 15 11 H 0.000000 12 C 2.178708 0.000000 13 H 2.273525 1.122458 0.000000 14 H 2.912526 1.117861 1.803176 0.000000 15 C 4.567470 4.118066 5.054441 4.615513 0.000000 16 C 4.066705 3.411885 4.493562 3.602130 1.508395 17 C 4.416297 3.043539 4.115374 3.018310 2.328538 18 C 5.106789 3.651125 4.536944 3.897981 2.268394 19 O 5.233359 4.297958 5.144023 4.790642 1.405825 20 H 4.649879 4.260299 5.352724 4.303507 2.160571 21 H 5.145749 3.583883 4.626650 3.214121 3.312950 22 O 4.947197 4.960475 5.799258 5.582417 1.221195 23 O 5.936796 4.237120 4.951310 4.428373 3.398628 16 17 18 19 20 16 C 0.000000 17 C 1.384482 0.000000 18 C 2.323934 1.505918 0.000000 19 O 2.372679 2.375918 1.408555 0.000000 20 H 1.103882 2.211273 3.255915 3.207861 0.000000 21 H 2.234486 1.095112 2.165859 3.256684 2.698602 22 O 2.519613 3.534182 3.398845 2.236549 2.853975 23 O 3.531895 2.518753 1.222001 2.235144 4.435134 21 22 23 21 H 0.000000 22 O 4.508083 0.000000 23 O 2.826232 4.435004 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 -1.014962 -1.351955 -0.414676 2 6 0 -1.234873 1.292413 -0.052511 3 6 0 -0.746357 0.860840 -1.269191 4 6 0 -0.626156 -0.545381 -1.461446 5 1 0 -0.846387 -2.439921 -0.466193 6 1 0 -1.241405 2.369443 0.178928 7 1 0 -0.395911 1.560254 -2.039300 8 1 0 -0.178462 -0.945756 -2.379709 9 6 0 -2.392653 0.532378 0.526202 10 1 0 -2.540329 0.741766 1.611722 11 1 0 -3.311116 0.919002 0.009107 12 6 0 -2.270422 -0.972000 0.305478 13 1 0 -3.118960 -1.318981 -0.342207 14 1 0 -2.349631 -1.520911 1.276064 15 6 0 1.244993 1.170703 0.209833 16 6 0 0.494118 0.685074 1.424577 17 6 0 0.551149 -0.698186 1.413130 18 6 0 1.377623 -1.093796 0.218048 19 8 0 1.833586 0.068388 -0.434221 20 1 0 0.715709 1.321119 2.299163 21 1 0 0.707436 -1.377156 2.258023 22 8 0 1.439583 2.265547 -0.294914 23 8 0 1.759866 -2.157609 -0.246148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1933741 0.9647827 0.7379620 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.4261043342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 0.002631 0.016999 0.018742 Ang= 2.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6358155. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8680203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1699 345. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 5.12D-13 for 1460 1439. Error on total polarization charges = -0.00032 SCF Done: E(RAM1) = -0.971757086086E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=7913920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=3.93D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.88D-02 Max=4.53D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.52D-03 Max=1.13D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.39D-03 Max=1.99D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.59D-04 Max=2.22D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.20D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.76D-06 Max=7.31D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=1.06D-06 Max=1.28D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.93D-07 Max=3.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=3.19D-08 Max=5.10D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.16D-09 Max=8.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 134.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037875534 0.012839295 0.018564586 2 6 -0.042412812 -0.010876745 0.015808374 3 6 -0.004643188 0.000597896 -0.006176485 4 6 -0.001069950 0.000467201 -0.008497011 5 1 0.007939105 -0.000124847 -0.003858019 6 1 0.006925095 -0.000594986 -0.003920380 7 1 0.006434061 -0.000017438 -0.000775695 8 1 0.007028796 -0.000185512 -0.001018515 9 6 0.015253857 0.006488435 -0.005329810 10 1 0.003534506 -0.002348084 -0.002485134 11 1 -0.001522071 -0.000407143 0.001589699 12 6 0.014617259 -0.007105702 -0.006751241 13 1 -0.001867458 0.001549041 0.000094204 14 1 0.000556361 -0.000331307 -0.001820180 15 6 -0.006368054 0.001368599 -0.007610143 16 6 0.040099392 0.016191794 0.004445669 17 6 0.036782851 -0.009158829 0.016730773 18 6 -0.011252144 -0.003663775 -0.006490887 19 8 0.003514262 0.000971211 0.003340314 20 1 -0.028785822 -0.004355788 -0.004837640 21 1 -0.024480379 -0.000108983 -0.006285041 22 8 0.011153955 -0.006395681 0.003536662 23 8 0.006437914 0.005201350 0.001745900 ------------------------------------------------------------------- Cartesian Forces: Max 0.042412812 RMS 0.012512815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017950197 RMS 0.004128165 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02122 0.00039 0.00152 0.00454 0.00864 Eigenvalues --- 0.01091 0.01153 0.01359 0.01459 0.01583 Eigenvalues --- 0.01785 0.01961 0.02104 0.02464 0.02639 Eigenvalues --- 0.03006 0.03157 0.03187 0.03410 0.03695 Eigenvalues --- 0.03808 0.03965 0.04303 0.04355 0.04736 Eigenvalues --- 0.05529 0.06121 0.07572 0.07798 0.08401 Eigenvalues --- 0.08547 0.10570 0.11011 0.11602 0.11880 Eigenvalues --- 0.13978 0.15832 0.16263 0.21066 0.25927 Eigenvalues --- 0.29160 0.30485 0.30672 0.31385 0.32230 Eigenvalues --- 0.33052 0.34577 0.35038 0.35382 0.35520 Eigenvalues --- 0.36437 0.36924 0.37336 0.37613 0.38465 Eigenvalues --- 0.40757 0.43055 0.48238 0.55718 0.63224 Eigenvalues --- 0.68928 1.15320 1.166661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D77 A42 1 0.60250 0.50804 -0.17375 0.15710 -0.15703 A35 D83 D81 R15 D28 1 -0.14795 -0.13771 -0.12734 0.12386 0.10243 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05567 -0.05723 0.01125 -0.02122 2 R2 -0.00347 0.00008 0.00019 0.00039 3 R3 0.02787 -0.00626 -0.00190 0.00152 4 R4 -0.51832 0.60250 -0.01130 0.00454 5 R5 0.05045 -0.06202 0.00933 0.00864 6 R6 -0.00327 -0.00054 0.00346 0.01091 7 R7 0.02026 -0.01105 0.01632 0.01153 8 R8 -0.49881 0.50804 0.01932 0.01359 9 R9 -0.05377 0.06757 0.01229 0.01459 10 R10 -0.00455 -0.00105 -0.00383 0.01583 11 R11 -0.00435 -0.00133 -0.00280 0.01785 12 R12 -0.01436 0.00066 0.00159 0.01961 13 R13 -0.01151 0.00117 0.00168 0.02104 14 R14 0.03078 0.00016 -0.00861 0.02464 15 R15 -0.32644 0.12386 0.00061 0.02639 16 R16 -0.01109 0.00060 -0.00209 0.03006 17 R17 -0.00852 -0.00010 0.00130 0.03157 18 R18 0.00566 -0.00423 -0.01045 0.03187 19 R19 0.00340 0.00473 0.01297 0.03410 20 R20 -0.00919 -0.00418 -0.00717 0.03695 21 R21 0.05437 -0.06455 -0.00121 0.03808 22 R22 -0.00208 -0.00235 0.00777 0.03965 23 R23 0.00183 0.00904 -0.00786 0.04303 24 R24 0.00091 0.00237 0.00849 0.04355 25 R25 -0.00074 0.00233 -0.00094 0.04736 26 R26 -0.00952 -0.00617 -0.00020 0.05529 27 A1 -0.03972 0.00860 -0.00018 0.06121 28 A2 -0.01690 0.03690 -0.00007 0.07572 29 A3 -0.00498 0.00378 -0.00476 0.07798 30 A4 -0.00426 -0.00118 -0.00006 0.08401 31 A5 0.03730 0.00235 0.00301 0.08547 32 A6 0.07565 -0.08502 0.00077 0.10570 33 A7 -0.03132 0.01060 -0.00049 0.11011 34 A8 -0.02093 0.04069 0.00222 0.11602 35 A9 0.00732 0.02405 -0.00138 0.11880 36 A10 -0.00528 0.00445 0.00148 0.13978 37 A11 0.03907 -0.04420 0.00548 0.15832 38 A12 0.05311 -0.07883 0.00835 0.16263 39 A13 -0.01656 0.01069 -0.02047 0.21066 40 A14 -0.00040 0.01495 -0.01433 0.25927 41 A15 0.01758 -0.02638 0.00746 0.29160 42 A16 -0.01102 0.00749 0.00315 0.30485 43 A17 -0.00300 0.01666 0.00347 0.30672 44 A18 0.01493 -0.02509 0.00452 0.31385 45 A19 -0.01113 -0.00318 -0.00034 0.32230 46 A20 0.00205 -0.01131 0.00106 0.33052 47 A21 -0.00827 0.01295 0.00081 0.34577 48 A22 0.00991 0.00611 0.00339 0.35038 49 A23 0.00348 0.00507 0.00066 0.35382 50 A24 0.00544 -0.01103 0.00245 0.35520 51 A25 -0.03793 0.10128 0.00083 0.36437 52 A26 -0.03737 0.01068 -0.00036 0.36924 53 A27 0.01863 -0.00696 0.00345 0.37336 54 A28 0.00213 0.00131 0.00275 0.37613 55 A29 0.00482 -0.00911 -0.00109 0.38465 56 A30 0.01743 0.00366 -0.00291 0.40757 57 A31 -0.00410 -0.00085 0.00392 0.43055 58 A32 -0.00063 -0.01339 0.00134 0.48238 59 A33 -0.01915 0.00233 0.00447 0.55718 60 A34 0.01979 0.01081 -0.00041 0.63224 61 A35 0.12053 -0.14795 -0.00201 0.68928 62 A36 0.01407 -0.01753 -0.00020 1.15320 63 A37 -0.00527 0.02930 0.01198 1.16666 64 A38 -0.01261 0.01488 0.000001000.00000 65 A39 0.00029 0.05261 0.000001000.00000 66 A40 -0.04861 0.01081 0.000001000.00000 67 A41 0.02288 -0.02362 0.000001000.00000 68 A42 0.13386 -0.15703 0.000001000.00000 69 A43 0.01578 0.04861 0.000001000.00000 70 A44 0.00404 0.00969 0.000001000.00000 71 A45 -0.08306 0.01201 0.000001000.00000 72 A46 0.01031 0.03346 0.000001000.00000 73 A47 -0.00826 -0.01540 0.000001000.00000 74 A48 -0.01577 0.00007 0.000001000.00000 75 A49 0.02466 0.01295 0.000001000.00000 76 A50 0.01958 -0.00173 0.000001000.00000 77 A51 0.06589 -0.04327 0.000001000.00000 78 D1 -0.02138 -0.00479 0.000001000.00000 79 D2 -0.00637 -0.02074 0.000001000.00000 80 D3 0.08291 -0.07970 0.000001000.00000 81 D4 0.09793 -0.09565 0.000001000.00000 82 D5 0.00270 0.00494 0.000001000.00000 83 D6 0.01771 -0.01101 0.000001000.00000 84 D7 -0.08720 0.07156 0.000001000.00000 85 D8 -0.09055 0.06199 0.000001000.00000 86 D9 -0.08388 0.05775 0.000001000.00000 87 D10 0.02276 -0.00109 0.000001000.00000 88 D11 0.01942 -0.01065 0.000001000.00000 89 D12 0.02609 -0.01489 0.000001000.00000 90 D13 -0.05450 0.03771 0.000001000.00000 91 D14 -0.05784 0.02814 0.000001000.00000 92 D15 -0.05118 0.02391 0.000001000.00000 93 D16 0.04093 -0.02111 0.000001000.00000 94 D17 0.01886 -0.00972 0.000001000.00000 95 D18 -0.05704 0.03824 0.000001000.00000 96 D19 0.01080 -0.00910 0.000001000.00000 97 D20 -0.01128 0.00229 0.000001000.00000 98 D21 -0.08718 0.05025 0.000001000.00000 99 D22 0.03524 -0.03320 0.000001000.00000 100 D23 0.01317 -0.02181 0.000001000.00000 101 D24 -0.06273 0.02615 0.000001000.00000 102 D25 0.01604 -0.00697 0.000001000.00000 103 D26 0.00549 0.00592 0.000001000.00000 104 D27 -0.08343 0.08955 0.000001000.00000 105 D28 -0.09399 0.10243 0.000001000.00000 106 D29 -0.02402 0.02691 0.000001000.00000 107 D30 -0.03457 0.03979 0.000001000.00000 108 D31 0.05420 -0.07242 0.000001000.00000 109 D32 0.06153 -0.07349 0.000001000.00000 110 D33 0.06476 -0.08687 0.000001000.00000 111 D34 -0.04872 0.02025 0.000001000.00000 112 D35 -0.04138 0.01918 0.000001000.00000 113 D36 -0.03816 0.00581 0.000001000.00000 114 D37 0.02109 -0.06869 0.000001000.00000 115 D38 0.02842 -0.06976 0.000001000.00000 116 D39 0.03165 -0.08314 0.000001000.00000 117 D40 0.04003 -0.02442 0.000001000.00000 118 D41 0.02594 -0.00654 0.000001000.00000 119 D42 0.10435 -0.04382 0.000001000.00000 120 D43 0.05804 -0.02768 0.000001000.00000 121 D44 0.04395 -0.00980 0.000001000.00000 122 D45 0.12236 -0.04708 0.000001000.00000 123 D46 0.03980 -0.00098 0.000001000.00000 124 D47 0.02571 0.01691 0.000001000.00000 125 D48 0.10412 -0.02037 0.000001000.00000 126 D49 0.01102 -0.00378 0.000001000.00000 127 D50 -0.00291 0.01003 0.000001000.00000 128 D51 0.02063 -0.01465 0.000001000.00000 129 D52 0.00670 -0.00084 0.000001000.00000 130 D53 0.03281 -0.03329 0.000001000.00000 131 D54 0.03019 -0.02173 0.000001000.00000 132 D55 0.01639 -0.01475 0.000001000.00000 133 D56 0.01640 0.00915 0.000001000.00000 134 D57 0.01292 0.01725 0.000001000.00000 135 D58 0.00470 0.02167 0.000001000.00000 136 D59 0.03445 -0.00018 0.000001000.00000 137 D60 0.03097 0.00792 0.000001000.00000 138 D61 0.02275 0.01234 0.000001000.00000 139 D62 0.01736 -0.00415 0.000001000.00000 140 D63 0.01388 0.00395 0.000001000.00000 141 D64 0.00566 0.00837 0.000001000.00000 142 D65 0.09246 -0.04747 0.000001000.00000 143 D66 -0.03339 0.03731 0.000001000.00000 144 D67 0.01514 -0.02243 0.000001000.00000 145 D68 -0.06463 0.05456 0.000001000.00000 146 D69 -0.03432 0.08439 0.000001000.00000 147 D70 0.01420 0.02466 0.000001000.00000 148 D71 -0.06556 0.10164 0.000001000.00000 149 D72 -0.01701 0.05039 0.000001000.00000 150 D73 -0.01643 0.01283 0.000001000.00000 151 D74 -0.02299 -0.00304 0.000001000.00000 152 D75 0.12540 -0.17375 0.000001000.00000 153 D76 0.04211 -0.08277 0.000001000.00000 154 D77 -0.15328 0.15710 0.000001000.00000 155 D78 -0.00489 -0.01361 0.000001000.00000 156 D79 -0.08817 0.07737 0.000001000.00000 157 D80 -0.08786 0.04337 0.000001000.00000 158 D81 0.06053 -0.12734 0.000001000.00000 159 D82 -0.02275 -0.03636 0.000001000.00000 160 D83 0.12798 -0.13771 0.000001000.00000 161 D84 0.05460 -0.03620 0.000001000.00000 162 D85 0.05115 -0.02207 0.000001000.00000 163 D86 0.06585 -0.07367 0.000001000.00000 164 D87 -0.00655 0.04608 0.000001000.00000 165 D88 0.00816 -0.00551 0.000001000.00000 166 D89 0.10543 -0.02019 0.000001000.00000 167 D90 0.12014 -0.07178 0.000001000.00000 168 D91 0.01482 -0.05947 0.000001000.00000 169 D92 0.00449 -0.01823 0.000001000.00000 RFO step: Lambda0=4.856343061D-03 Lambda=-3.50657671D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.04456855 RMS(Int)= 0.00153988 Iteration 2 RMS(Cart)= 0.00136937 RMS(Int)= 0.00095992 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00095992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60307 -0.00527 0.00000 0.00101 0.00040 2.60346 R2 2.08277 0.00106 0.00000 0.00010 0.00010 2.08287 R3 2.82776 -0.00329 0.00000 -0.00646 -0.00610 2.82165 R4 4.71334 0.00891 0.00000 -0.14687 -0.14651 4.56683 R5 2.60838 -0.00179 0.00000 0.00176 0.00141 2.60978 R6 2.08179 0.00121 0.00000 0.00039 0.00039 2.08218 R7 2.83649 -0.00488 0.00000 -0.00651 -0.00644 2.83005 R8 4.44791 0.01795 0.00000 -0.06881 -0.06794 4.37997 R9 2.69169 0.00606 0.00000 -0.00548 -0.00653 2.68516 R10 2.07445 0.00097 0.00000 0.00188 0.00188 2.07633 R11 2.07348 0.00094 0.00000 0.00194 0.00194 2.07542 R12 2.10770 0.00104 0.00000 0.00289 0.00241 2.11012 R13 2.12158 0.00208 0.00000 0.00441 0.00441 2.12599 R14 2.88257 -0.00251 0.00000 -0.00327 -0.00290 2.87967 R15 6.38325 -0.00738 0.00000 -0.13919 -0.13985 6.24340 R16 2.12114 0.00216 0.00000 0.00433 0.00433 2.12546 R17 2.11245 0.00163 0.00000 0.00262 0.00262 2.11507 R18 2.85045 0.00103 0.00000 -0.00358 -0.00371 2.84675 R19 2.65663 0.00183 0.00000 0.00283 0.00253 2.65916 R20 2.30772 0.00881 0.00000 0.00273 0.00273 2.31045 R21 2.61629 -0.00474 0.00000 0.00267 0.00359 2.61988 R22 2.08603 0.00052 0.00000 -0.00300 -0.00253 2.08351 R23 2.84577 -0.00305 0.00000 -0.00973 -0.00947 2.83630 R24 2.06946 0.00001 0.00000 -0.00166 -0.00166 2.06780 R25 2.66178 0.00168 0.00000 0.00252 0.00245 2.66423 R26 2.30925 0.00668 0.00000 0.00308 0.00308 2.31232 A1 2.09360 0.00206 0.00000 0.01327 0.01171 2.10531 A2 2.04188 0.00226 0.00000 0.01149 0.01120 2.05308 A3 1.79894 -0.00305 0.00000 -0.04390 -0.04401 1.75493 A4 1.98392 0.00077 0.00000 0.00973 0.00965 1.99356 A5 1.76905 -0.00241 0.00000 -0.02191 -0.02185 1.74720 A6 1.67858 -0.00318 0.00000 0.01006 0.01047 1.68904 A7 2.08629 0.00222 0.00000 0.01113 0.01013 2.09643 A8 2.04263 0.00137 0.00000 0.00774 0.00754 2.05017 A9 1.78493 -0.00360 0.00000 -0.05197 -0.05190 1.73303 A10 1.99267 0.00066 0.00000 0.00751 0.00748 2.00014 A11 1.69591 -0.00176 0.00000 -0.00176 -0.00172 1.69419 A12 1.76603 -0.00182 0.00000 0.01102 0.01119 1.77722 A13 2.04600 0.00094 0.00000 0.00581 0.00589 2.05189 A14 2.13194 -0.00028 0.00000 -0.00443 -0.00449 2.12744 A15 2.10294 -0.00077 0.00000 -0.00210 -0.00218 2.10075 A16 2.03945 -0.00033 0.00000 0.00598 0.00580 2.04525 A17 2.13823 0.00031 0.00000 -0.00501 -0.00495 2.13328 A18 2.10323 -0.00006 0.00000 -0.00175 -0.00171 2.10152 A19 1.96309 0.00064 0.00000 0.00529 0.00539 1.96848 A20 1.85362 -0.00090 0.00000 -0.00169 -0.00156 1.85206 A21 1.96252 0.00114 0.00000 0.00554 0.00504 1.96756 A22 1.84970 -0.00075 0.00000 -0.00657 -0.00676 1.84294 A23 1.91409 0.00013 0.00000 -0.00099 -0.00077 1.91332 A24 1.91616 -0.00044 0.00000 -0.00254 -0.00235 1.91381 A25 1.67362 0.00169 0.00000 -0.02300 -0.02377 1.64984 A26 1.96848 0.00267 0.00000 0.00658 0.00620 1.97468 A27 1.85257 -0.00188 0.00000 -0.00317 -0.00317 1.84940 A28 1.93117 0.00033 0.00000 0.00124 0.00146 1.93263 A29 1.90476 -0.00069 0.00000 -0.00296 -0.00284 1.90192 A30 1.93153 -0.00096 0.00000 -0.00119 -0.00111 1.93042 A31 1.87093 0.00037 0.00000 -0.00103 -0.00109 1.86983 A32 1.90172 -0.00047 0.00000 0.00171 0.00158 1.90331 A33 2.34734 0.00390 0.00000 0.00891 0.00897 2.35631 A34 2.03410 -0.00344 0.00000 -0.01059 -0.01053 2.02357 A35 1.34612 0.01139 0.00000 0.08039 0.08038 1.42650 A36 1.85759 -0.00361 0.00000 -0.00842 -0.00851 1.84908 A37 2.08976 -0.00700 0.00000 -0.07198 -0.07280 2.01695 A38 1.86973 -0.00023 0.00000 -0.00277 -0.00228 1.86745 A39 1.93116 -0.00320 0.00000 0.00319 0.00512 1.93627 A40 2.18213 0.00551 0.00000 0.02830 0.02513 2.20726 A41 1.81530 0.00390 0.00000 0.02621 0.02617 1.84148 A42 1.26000 0.00769 0.00000 0.07595 0.07603 1.33603 A43 2.08573 -0.01068 0.00000 -0.09858 -0.10044 1.98529 A44 1.86674 0.00235 0.00000 0.00347 0.00254 1.86927 A45 2.23821 0.00140 0.00000 0.01172 0.00768 2.24588 A46 1.95095 -0.00100 0.00000 0.01789 0.02150 1.97245 A47 1.90540 -0.00021 0.00000 0.00081 0.00128 1.90668 A48 2.34875 0.00280 0.00000 0.00896 0.00872 2.35748 A49 2.02764 -0.00279 0.00000 -0.00934 -0.00961 2.01803 A50 1.87473 -0.00156 0.00000 -0.00211 -0.00206 1.87267 A51 1.10004 0.00660 0.00000 0.07984 0.08028 1.18032 D1 -3.03036 0.00198 0.00000 0.02774 0.02833 -3.00203 D2 0.03900 0.00078 0.00000 0.01537 0.01572 0.05472 D3 0.73184 -0.00692 0.00000 -0.03402 -0.03386 0.69798 D4 -2.48199 -0.00812 0.00000 -0.04639 -0.04646 -2.52845 D5 -1.08359 -0.00221 0.00000 -0.02452 -0.02434 -1.10793 D6 1.98577 -0.00341 0.00000 -0.03689 -0.03695 1.94882 D7 -0.71438 0.00569 0.00000 0.03824 0.03823 -0.67615 D8 1.37049 0.00515 0.00000 0.03631 0.03622 1.40671 D9 -2.88853 0.00471 0.00000 0.03393 0.03389 -2.85464 D10 3.00973 -0.00307 0.00000 -0.02091 -0.02073 2.98900 D11 -1.18858 -0.00361 0.00000 -0.02284 -0.02274 -1.21133 D12 0.83558 -0.00405 0.00000 -0.02521 -0.02507 0.81050 D13 1.17204 0.00098 0.00000 -0.00358 -0.00367 1.16837 D14 -3.02627 0.00044 0.00000 -0.00551 -0.00568 -3.03195 D15 -1.00211 -0.00001 0.00000 -0.00788 -0.00801 -1.01012 D16 0.85266 0.00125 0.00000 0.01674 0.01669 0.86936 D17 -0.95593 -0.00157 0.00000 0.00654 0.00448 -0.95145 D18 -2.79602 -0.00614 0.00000 -0.06956 -0.06669 -2.86271 D19 3.02934 0.00128 0.00000 0.00436 0.00466 3.03399 D20 1.22074 -0.00155 0.00000 -0.00584 -0.00755 1.21319 D21 -0.61935 -0.00612 0.00000 -0.08195 -0.07872 -0.69807 D22 -1.23455 0.00069 0.00000 0.01252 0.01271 -1.22184 D23 -3.04315 -0.00214 0.00000 0.00233 0.00050 -3.04265 D24 1.39995 -0.00671 0.00000 -0.07378 -0.07067 1.32928 D25 3.02633 -0.00209 0.00000 -0.01923 -0.01964 3.00670 D26 -0.04256 -0.00036 0.00000 -0.00786 -0.00808 -0.05064 D27 -0.72904 0.00536 0.00000 0.02815 0.02785 -0.70118 D28 2.48526 0.00709 0.00000 0.03952 0.03940 2.52466 D29 1.18215 0.00153 0.00000 0.01237 0.01229 1.19444 D30 -1.88674 0.00326 0.00000 0.02374 0.02385 -1.86290 D31 2.85578 -0.00320 0.00000 -0.01391 -0.01367 2.84211 D32 -1.41157 -0.00431 0.00000 -0.02006 -0.01993 -1.43150 D33 0.68453 -0.00477 0.00000 -0.02108 -0.02092 0.66361 D34 -0.86730 0.00438 0.00000 0.03222 0.03216 -0.83514 D35 1.14853 0.00327 0.00000 0.02608 0.02590 1.17444 D36 -3.03855 0.00281 0.00000 0.02506 0.02491 -3.01364 D37 0.93370 0.00165 0.00000 0.03812 0.03832 0.97202 D38 2.94954 0.00055 0.00000 0.03198 0.03206 2.98160 D39 -1.23754 0.00009 0.00000 0.03096 0.03107 -1.20647 D40 0.68446 0.00257 0.00000 0.01292 0.01390 0.69836 D41 -1.13650 -0.00057 0.00000 -0.00529 -0.00487 -1.14137 D42 2.54532 0.00536 0.00000 0.06393 0.06102 2.60634 D43 -1.45181 0.00183 0.00000 0.01660 0.01767 -1.43414 D44 3.01042 -0.00131 0.00000 -0.00161 -0.00110 3.00932 D45 0.40905 0.00463 0.00000 0.06761 0.06479 0.47384 D46 2.79879 0.00208 0.00000 0.00660 0.00761 2.80640 D47 0.97783 -0.00107 0.00000 -0.01161 -0.01115 0.96667 D48 -1.62354 0.00487 0.00000 0.05761 0.05473 -1.56880 D49 0.00483 0.00048 0.00000 0.00049 0.00044 0.00526 D50 -3.06607 0.00164 0.00000 0.01274 0.01295 -3.05312 D51 3.07499 -0.00120 0.00000 -0.01079 -0.01104 3.06395 D52 0.00410 -0.00004 0.00000 0.00146 0.00147 0.00557 D53 -0.53411 -0.00265 0.00000 -0.00750 -0.00765 -0.54175 D54 -2.55231 -0.00146 0.00000 -0.00429 -0.00450 -2.55681 D55 1.66361 -0.00059 0.00000 0.00292 0.00243 1.66604 D56 0.01802 -0.00106 0.00000 -0.01085 -0.01102 0.00701 D57 -2.03638 0.00010 0.00000 -0.00898 -0.00899 -2.04537 D58 2.19198 0.00063 0.00000 -0.00522 -0.00528 2.18670 D59 -2.18002 -0.00283 0.00000 -0.02113 -0.02129 -2.20130 D60 2.04876 -0.00168 0.00000 -0.01926 -0.01925 2.02951 D61 -0.00606 -0.00114 0.00000 -0.01549 -0.01555 -0.02161 D62 2.07755 -0.00175 0.00000 -0.01116 -0.01136 2.06619 D63 0.02314 -0.00059 0.00000 -0.00929 -0.00933 0.01381 D64 -2.03168 -0.00006 0.00000 -0.00553 -0.00563 -2.03731 D65 -0.42915 -0.00139 0.00000 0.01259 0.01269 -0.41646 D66 -1.89622 0.00096 0.00000 -0.01033 -0.01055 -1.90677 D67 -0.09005 0.00016 0.00000 0.00227 0.00247 -0.08758 D68 2.34091 0.00476 0.00000 0.04231 0.04087 2.38178 D69 1.25264 0.00385 0.00000 -0.01628 -0.01619 1.23645 D70 3.05882 0.00304 0.00000 -0.00368 -0.00317 3.05564 D71 -0.79342 0.00765 0.00000 0.03636 0.03523 -0.75819 D72 0.10995 0.00093 0.00000 -0.00958 -0.00995 0.09999 D73 -3.03744 -0.00134 0.00000 -0.00475 -0.00543 -3.04288 D74 0.13651 0.00049 0.00000 0.00137 0.00098 0.13749 D75 1.45107 0.01004 0.00000 0.08908 0.08923 1.54030 D76 -2.43686 0.01355 0.00000 0.14206 0.14403 -2.29283 D77 -1.28152 -0.01074 0.00000 -0.08220 -0.08268 -1.36421 D78 0.03303 -0.00119 0.00000 0.00550 0.00557 0.03860 D79 2.42829 0.00232 0.00000 0.05849 0.06037 2.48866 D80 2.70125 -0.01106 0.00000 -0.11339 -0.11541 2.58584 D81 -2.26738 -0.00151 0.00000 -0.02568 -0.02716 -2.29454 D82 0.12787 0.00200 0.00000 0.02730 0.02764 0.15552 D83 2.26117 0.00485 0.00000 0.03727 0.03842 2.29959 D84 -1.74569 0.00651 0.00000 0.06759 0.06982 -1.67587 D85 1.77300 0.00745 0.00000 0.03509 0.03512 1.80812 D86 -1.42949 0.00289 0.00000 0.04414 0.04404 -1.38544 D87 0.03352 0.00192 0.00000 -0.01162 -0.01192 0.02160 D88 3.11422 -0.00264 0.00000 -0.00258 -0.00301 3.11122 D89 -2.49636 -0.00179 0.00000 -0.05327 -0.05215 -2.54850 D90 0.58434 -0.00636 0.00000 -0.04423 -0.04323 0.54111 D91 -0.08980 -0.00173 0.00000 0.01309 0.01348 -0.07632 D92 3.10012 0.00169 0.00000 0.00527 0.00586 3.10597 Item Value Threshold Converged? Maximum Force 0.017950 0.000450 NO RMS Force 0.004128 0.000300 NO Maximum Displacement 0.271567 0.001800 NO RMS Displacement 0.044358 0.001200 NO Predicted change in Energy=-1.425780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277967 1.353325 0.093819 2 6 0 -1.304287 -1.332508 0.230018 3 6 0 -0.990660 -0.637813 1.381670 4 6 0 -0.973292 0.781173 1.309490 5 1 0 -1.154988 2.437345 -0.063132 6 1 0 -1.206792 -2.429680 0.202323 7 1 0 -0.685439 -1.150798 2.304132 8 1 0 -0.649789 1.377790 2.172962 9 6 0 -2.397501 -0.781802 -0.632766 10 1 0 -2.387520 -1.204873 -1.666093 11 1 0 -3.363497 -1.129711 -0.172879 12 6 0 -2.382159 0.740366 -0.702769 13 1 0 -3.338202 1.136336 -0.262035 14 1 0 -2.341854 1.085352 -1.766759 15 6 0 1.255298 -1.049696 0.306615 16 6 0 0.582285 -0.846688 -1.025745 17 6 0 0.544554 0.519802 -1.256700 18 6 0 1.239457 1.181809 -0.102761 19 8 0 1.707060 0.193330 0.787146 20 1 0 0.888639 -1.624561 -1.744539 21 1 0 0.675492 1.057708 -2.200555 22 8 0 1.482572 -2.014491 1.022407 23 8 0 1.515761 2.335891 0.195596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.689413 0.000000 3 C 2.388668 1.381038 0.000000 4 C 1.377693 2.396344 1.420927 0.000000 5 H 1.102205 3.784180 3.401625 2.158705 0.000000 6 H 3.785230 1.101843 2.156006 3.404397 4.874534 7 H 3.392227 2.172082 1.098749 2.191959 4.324255 8 H 2.172105 3.398398 2.192028 1.098267 2.525469 9 C 2.517946 1.497595 2.461278 2.871171 3.497318 10 H 3.297389 2.187446 3.400241 3.846883 4.165858 11 H 3.253618 2.108032 2.879052 3.400290 4.196837 12 C 1.493155 2.515692 2.860163 2.456777 2.189709 13 H 2.101971 3.236374 3.370508 2.861577 2.549237 14 H 2.159957 3.302985 3.835053 3.380650 2.477677 15 C 3.498174 2.576300 2.523830 3.053597 4.255072 16 C 3.090958 2.317782 2.883302 3.243929 3.837918 17 C 2.416661 3.009916 3.264652 2.992909 2.826662 18 C 2.530906 3.592097 3.238515 2.655413 2.703943 19 O 3.276688 3.421518 2.884779 2.793330 3.734956 20 H 4.116012 2.965315 3.778706 4.310619 4.847950 21 H 3.027796 3.942124 4.299208 3.887849 3.134108 22 O 4.452532 2.976502 2.853277 3.732215 5.287151 23 O 2.963227 4.627203 4.065936 3.138996 2.685169 6 7 8 9 10 6 H 0.000000 7 H 2.514945 0.000000 8 H 4.323250 2.532238 0.000000 9 C 2.197877 3.419457 3.948474 0.000000 10 H 2.526905 4.320033 4.942489 1.116625 0.000000 11 H 2.545991 3.648016 4.376613 1.125026 1.785460 12 C 3.499981 3.936599 3.417198 1.523854 2.170708 13 H 4.180311 4.342043 3.635254 2.168320 2.890750 14 H 4.185821 4.931149 4.297674 2.185246 2.292891 15 C 2.824379 2.786890 3.606285 3.781156 4.145573 16 C 2.686040 3.575987 4.086322 3.006288 3.059098 17 C 3.727654 4.121081 3.731645 3.277065 3.426246 18 C 4.372649 3.865153 2.964215 4.167030 4.614674 19 O 3.963929 3.135599 2.979625 4.451344 4.973826 20 H 2.971417 4.369658 5.169882 3.570014 3.303863 21 H 4.634511 5.198253 4.581099 3.909610 3.845382 22 O 2.842112 2.662529 4.168730 4.394780 4.781331 23 O 5.488443 4.631221 3.085051 5.071471 5.589141 11 12 13 14 15 11 H 0.000000 12 C 2.177382 0.000000 13 H 2.267941 1.124747 0.000000 14 H 2.913882 1.119247 1.805409 0.000000 15 C 4.644306 4.177830 5.118821 4.668705 0.000000 16 C 4.046810 3.378014 4.459355 3.582244 1.506433 17 C 4.378176 2.986827 4.055276 2.985191 2.326463 18 C 5.151235 3.697429 4.580654 3.950188 2.268800 19 O 5.327536 4.386435 5.238770 4.869481 1.407165 20 H 4.560225 4.168487 5.261801 4.216659 2.161513 21 H 5.020927 3.419547 4.458002 3.048496 3.326142 22 O 5.069116 5.049912 5.900624 5.658155 1.222637 23 O 5.996109 4.306570 5.020887 4.505095 3.397406 16 17 18 19 20 16 C 0.000000 17 C 1.386383 0.000000 18 C 2.323483 1.500906 0.000000 19 O 2.373464 2.373881 1.409851 0.000000 20 H 1.102544 2.225910 3.270202 3.222417 0.000000 21 H 2.239552 1.094235 2.175820 3.276833 2.729093 22 O 2.523729 3.535088 3.397270 2.231640 2.856710 23 O 3.534383 2.520037 1.223629 2.230941 4.454502 21 22 23 21 H 0.000000 22 O 4.525181 0.000000 23 O 2.842770 4.428379 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 -1.070882 -1.339180 -0.410414 2 6 0 -1.246316 1.324364 -0.082243 3 6 0 -0.707336 0.861037 -1.266344 4 6 0 -0.611277 -0.546096 -1.438918 5 1 0 -0.905870 -2.428868 -0.424822 6 1 0 -1.224818 2.401008 0.151070 7 1 0 -0.290709 1.542833 -2.020548 8 1 0 -0.115313 -0.964934 -2.324799 9 6 0 -2.426957 0.589499 0.473502 10 1 0 -2.610807 0.818325 1.550855 11 1 0 -3.326343 0.981938 -0.076753 12 6 0 -2.325953 -0.918719 0.280615 13 1 0 -3.171132 -1.260529 -0.378092 14 1 0 -2.435847 -1.449299 1.259963 15 6 0 1.304874 1.147386 0.229895 16 6 0 0.440125 0.683426 1.372825 17 6 0 0.452962 -0.702771 1.353993 18 6 0 1.365718 -1.120583 0.238185 19 8 0 1.906657 0.028173 -0.374533 20 1 0 0.576234 1.328070 2.256857 21 1 0 0.464021 -1.398098 2.198828 22 8 0 1.582556 2.233123 -0.258891 23 8 0 1.759641 -2.191374 -0.203966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2143972 0.9469664 0.7193356 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.5741938654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.002594 0.012336 0.012120 Ang= 2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6401103. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8803107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1680. Iteration 1 A*A^-1 deviation from orthogonality is 6.60D-15 for 1710 340. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1680. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-13 for 1701 1477. Error on total polarization charges = -0.00033 SCF Done: E(RAM1) = -0.240227010012E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8001002. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=3.99D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.88D-02 Max=4.40D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.45D-03 Max=1.21D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.44D-03 Max=1.92D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.69D-04 Max=2.34D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.25D-05 Max=3.77D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.12D-06 Max=9.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.19D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.94D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=2.76D-08 Max=3.71D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.11D-09 Max=8.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 136.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028712011 0.010684727 0.011216221 2 6 -0.031527194 -0.009573671 0.010139454 3 6 -0.002934506 0.001730749 -0.003590556 4 6 -0.000671011 -0.001591914 -0.004684981 5 1 0.006406263 -0.000442714 -0.002493595 6 1 0.005657985 -0.000128525 -0.002810278 7 1 0.005184871 0.000141870 -0.000951994 8 1 0.005627138 -0.000396522 -0.001114845 9 6 0.011117934 0.004634408 -0.004686274 10 1 0.004121443 -0.002259044 -0.001788138 11 1 -0.000805891 0.000043639 0.001240954 12 6 0.010270675 -0.004911811 -0.005558124 13 1 -0.001253020 0.001116300 -0.000650263 14 1 0.000747293 -0.000395828 -0.001023988 15 6 -0.005054351 0.000490840 -0.003550004 16 6 0.033447588 0.009641475 0.005521849 17 6 0.030668278 -0.004102955 0.011576112 18 6 -0.006960695 -0.001175527 -0.003177507 19 8 0.001293704 0.000647583 0.002026715 20 1 -0.026714137 -0.002108540 -0.003418788 21 1 -0.021720323 -0.000924559 -0.003483614 22 8 0.007618292 -0.003631176 0.000867132 23 8 0.004191674 0.002511195 0.000394512 ------------------------------------------------------------------- Cartesian Forces: Max 0.033447588 RMS 0.009749871 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012032383 RMS 0.003091373 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02894 0.00045 0.00154 0.00479 0.00930 Eigenvalues --- 0.01085 0.01120 0.01284 0.01461 0.01549 Eigenvalues --- 0.01805 0.01946 0.02143 0.02466 0.02592 Eigenvalues --- 0.02882 0.03111 0.03173 0.03366 0.03606 Eigenvalues --- 0.03786 0.03871 0.04224 0.04383 0.04741 Eigenvalues --- 0.05567 0.06212 0.06750 0.07639 0.08396 Eigenvalues --- 0.08597 0.10633 0.11049 0.11532 0.12008 Eigenvalues --- 0.13911 0.15772 0.16186 0.17267 0.25617 Eigenvalues --- 0.29266 0.30586 0.30612 0.31515 0.32005 Eigenvalues --- 0.33308 0.34659 0.34966 0.35271 0.35566 Eigenvalues --- 0.36331 0.37029 0.37330 0.37663 0.38776 Eigenvalues --- 0.40775 0.42291 0.48411 0.55707 0.62809 Eigenvalues --- 0.68537 1.14732 1.161581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D77 A42 1 0.57736 0.52752 -0.16458 0.14948 -0.14928 D83 D81 A35 R15 D28 1 -0.14634 -0.14583 -0.14009 0.12251 0.11034 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05840 -0.07198 0.00953 -0.02894 2 R2 -0.00378 -0.00003 -0.00010 0.00045 3 R3 0.03083 -0.00600 -0.00143 0.00154 4 R4 -0.50177 0.57736 -0.01145 0.00479 5 R5 0.05348 -0.07737 0.00714 0.00930 6 R6 -0.00363 -0.00075 0.00365 0.01085 7 R7 0.02484 -0.01163 0.00531 0.01120 8 R8 -0.49272 0.52752 0.01743 0.01284 9 R9 -0.05469 0.08452 0.01306 0.01461 10 R10 -0.00529 -0.00125 -0.00852 0.01549 11 R11 -0.00509 -0.00148 0.00300 0.01805 12 R12 -0.01459 0.00101 -0.00309 0.01946 13 R13 -0.01326 0.00116 0.00126 0.02143 14 R14 0.03107 0.00100 -0.00747 0.02466 15 R15 -0.32378 0.12251 -0.00049 0.02592 16 R16 -0.01285 0.00058 -0.00631 0.02882 17 R17 -0.00968 -0.00034 -0.00801 0.03111 18 R18 0.00631 -0.00029 -0.00336 0.03173 19 R19 0.00233 0.00481 -0.00821 0.03366 20 R20 -0.01047 -0.00503 -0.00621 0.03606 21 R21 0.05922 -0.08313 -0.00153 0.03786 22 R22 -0.00064 -0.00340 -0.00382 0.03871 23 R23 0.00457 0.01196 -0.00729 0.04224 24 R24 0.00125 0.00249 0.00112 0.04383 25 R25 -0.00141 0.00219 0.00057 0.04741 26 R26 -0.01089 -0.00667 -0.00063 0.05567 27 A1 -0.04061 0.01015 0.00043 0.06212 28 A2 -0.01847 0.03872 -0.00362 0.06750 29 A3 0.00630 -0.00837 -0.00004 0.07639 30 A4 -0.00399 -0.00172 0.00087 0.08396 31 A5 0.04345 -0.00531 0.00211 0.08597 32 A6 0.07190 -0.07726 0.00063 0.10633 33 A7 -0.03216 0.01128 -0.00026 0.11049 34 A8 -0.02229 0.04323 0.00147 0.11532 35 A9 0.01977 0.00560 0.00126 0.12008 36 A10 -0.00590 0.00434 0.00200 0.13911 37 A11 0.04279 -0.03997 0.00624 0.15772 38 A12 0.04905 -0.07677 0.00802 0.16186 39 A13 -0.01721 0.01124 0.01168 0.17267 40 A14 -0.00014 0.01870 -0.00605 0.25617 41 A15 0.01836 -0.03054 0.00318 0.29266 42 A16 -0.01215 0.00892 0.00125 0.30586 43 A17 -0.00235 0.01959 0.00175 0.30612 44 A18 0.01585 -0.02930 0.00139 0.31515 45 A19 -0.01171 -0.00360 0.00021 0.32005 46 A20 0.00340 -0.01411 0.00084 0.33308 47 A21 -0.01054 0.01443 0.00042 0.34659 48 A22 0.01076 0.00804 0.00168 0.34966 49 A23 0.00330 0.00590 -0.00013 0.35271 50 A24 0.00680 -0.01232 0.00128 0.35566 51 A25 -0.03204 0.09624 0.00042 0.36331 52 A26 -0.03719 0.01180 -0.00029 0.37029 53 A27 0.01896 -0.00881 -0.00199 0.37330 54 A28 0.00125 0.00172 0.00084 0.37663 55 A29 0.00646 -0.01098 -0.00050 0.38776 56 A30 0.01591 0.00511 -0.00153 0.40775 57 A31 -0.00357 -0.00042 0.00171 0.42291 58 A32 -0.00148 -0.01484 0.00037 0.48411 59 A33 -0.02232 0.00483 0.00217 0.55707 60 A34 0.02380 0.00999 -0.00078 0.62809 61 A35 0.11156 -0.14009 0.00028 0.68537 62 A36 0.01714 -0.02082 0.00003 1.14732 63 A37 0.00594 0.01127 0.00641 1.16158 64 A38 -0.01149 0.01710 0.000001000.00000 65 A39 0.00421 0.05152 0.000001000.00000 66 A40 -0.06115 0.02201 0.000001000.00000 67 A41 0.01990 -0.01694 0.000001000.00000 68 A42 0.12628 -0.14928 0.000001000.00000 69 A43 0.02757 0.02598 0.000001000.00000 70 A44 0.00141 0.01258 0.000001000.00000 71 A45 -0.08876 0.02150 0.000001000.00000 72 A46 0.01214 0.03028 0.000001000.00000 73 A47 -0.00797 -0.01646 0.000001000.00000 74 A48 -0.01949 0.00174 0.000001000.00000 75 A49 0.02794 0.01305 0.000001000.00000 76 A50 0.02144 -0.00350 0.000001000.00000 77 A51 0.05596 -0.02406 0.000001000.00000 78 D1 -0.03026 -0.00095 0.000001000.00000 79 D2 -0.01125 -0.01307 0.000001000.00000 80 D3 0.09347 -0.09239 0.000001000.00000 81 D4 0.11248 -0.10452 0.000001000.00000 82 D5 0.01136 -0.00921 0.000001000.00000 83 D6 0.03037 -0.02134 0.000001000.00000 84 D7 -0.09783 0.08304 0.000001000.00000 85 D8 -0.09870 0.07054 0.000001000.00000 86 D9 -0.09170 0.06598 0.000001000.00000 87 D10 0.02935 -0.00537 0.000001000.00000 88 D11 0.02848 -0.01787 0.000001000.00000 89 D12 0.03548 -0.02244 0.000001000.00000 90 D13 -0.05401 0.03921 0.000001000.00000 91 D14 -0.05489 0.02671 0.000001000.00000 92 D15 -0.04788 0.02214 0.000001000.00000 93 D16 0.03794 -0.01467 0.000001000.00000 94 D17 0.01150 0.00275 0.000001000.00000 95 D18 -0.04736 0.02910 0.000001000.00000 96 D19 0.01151 -0.00847 0.000001000.00000 97 D20 -0.01492 0.00894 0.000001000.00000 98 D21 -0.07379 0.03530 0.000001000.00000 99 D22 0.03540 -0.03128 0.000001000.00000 100 D23 0.00896 -0.01387 0.000001000.00000 101 D24 -0.04991 0.01249 0.000001000.00000 102 D25 0.02294 -0.01210 0.000001000.00000 103 D26 0.00846 -0.00256 0.000001000.00000 104 D27 -0.09292 0.10080 0.000001000.00000 105 D28 -0.10740 0.11034 0.000001000.00000 106 D29 -0.03088 0.02866 0.000001000.00000 107 D30 -0.04536 0.03821 0.000001000.00000 108 D31 0.06022 -0.08153 0.000001000.00000 109 D32 0.06914 -0.08220 0.000001000.00000 110 D33 0.07363 -0.09820 0.000001000.00000 111 D34 -0.05742 0.02657 0.000001000.00000 112 D35 -0.04850 0.02591 0.000001000.00000 113 D36 -0.04400 0.00991 0.000001000.00000 114 D37 0.01531 -0.05788 0.000001000.00000 115 D38 0.02424 -0.05854 0.000001000.00000 116 D39 0.02873 -0.07454 0.000001000.00000 117 D40 0.04484 -0.02475 0.000001000.00000 118 D41 0.02945 -0.00818 0.000001000.00000 119 D42 0.10045 -0.03136 0.000001000.00000 120 D43 0.06185 -0.02707 0.000001000.00000 121 D44 0.04647 -0.01050 0.000001000.00000 122 D45 0.11747 -0.03368 0.000001000.00000 123 D46 0.04321 -0.00082 0.000001000.00000 124 D47 0.02783 0.01576 0.000001000.00000 125 D48 0.09882 -0.00742 0.000001000.00000 126 D49 0.01022 -0.00291 0.000001000.00000 127 D50 -0.00753 0.00652 0.000001000.00000 128 D51 0.02356 -0.00984 0.000001000.00000 129 D52 0.00582 -0.00041 0.000001000.00000 130 D53 0.03218 -0.04105 0.000001000.00000 131 D54 0.02762 -0.02712 0.000001000.00000 132 D55 0.01201 -0.02006 0.000001000.00000 133 D56 0.01728 0.00977 0.000001000.00000 134 D57 0.01210 0.02081 0.000001000.00000 135 D58 0.00327 0.02497 0.000001000.00000 136 D59 0.03811 -0.00100 0.000001000.00000 137 D60 0.03292 0.01005 0.000001000.00000 138 D61 0.02409 0.01420 0.000001000.00000 139 D62 0.01945 -0.00704 0.000001000.00000 140 D63 0.01426 0.00400 0.000001000.00000 141 D64 0.00544 0.00816 0.000001000.00000 142 D65 0.09544 -0.04532 0.000001000.00000 143 D66 -0.03397 0.03849 0.000001000.00000 144 D67 0.01590 -0.02358 0.000001000.00000 145 D68 -0.07991 0.07538 0.000001000.00000 146 D69 -0.03327 0.06514 0.000001000.00000 147 D70 0.01659 0.00307 0.000001000.00000 148 D71 -0.07921 0.10203 0.000001000.00000 149 D72 -0.01676 0.05015 0.000001000.00000 150 D73 -0.01735 0.02920 0.000001000.00000 151 D74 -0.02493 -0.00308 0.000001000.00000 152 D75 0.11593 -0.16458 0.000001000.00000 153 D76 0.01306 -0.05438 0.000001000.00000 154 D77 -0.14714 0.14948 0.000001000.00000 155 D78 -0.00629 -0.01202 0.000001000.00000 156 D79 -0.10916 0.09818 0.000001000.00000 157 D80 -0.07011 0.01567 0.000001000.00000 158 D81 0.07074 -0.14583 0.000001000.00000 159 D82 -0.03212 -0.03563 0.000001000.00000 160 D83 0.12544 -0.14634 0.000001000.00000 161 D84 0.03873 -0.02149 0.000001000.00000 162 D85 0.04916 -0.01485 0.000001000.00000 163 D86 0.06259 -0.05813 0.000001000.00000 164 D87 -0.00486 0.04455 0.000001000.00000 165 D88 0.00857 0.00127 0.000001000.00000 166 D89 0.12405 -0.04384 0.000001000.00000 167 D90 0.13749 -0.08712 0.000001000.00000 168 D91 0.01364 -0.05858 0.000001000.00000 169 D92 0.00447 -0.02451 0.000001000.00000 RFO step: Lambda0=2.856294545D-03 Lambda=-2.77169008D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.04285405 RMS(Int)= 0.00145506 Iteration 2 RMS(Cart)= 0.00139719 RMS(Int)= 0.00084790 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00084790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60346 -0.00202 0.00000 0.00431 0.00378 2.60724 R2 2.08287 0.00063 0.00000 -0.00018 -0.00018 2.08269 R3 2.82165 -0.00174 0.00000 -0.00473 -0.00443 2.81722 R4 4.56683 0.00538 0.00000 -0.12439 -0.12407 4.44276 R5 2.60978 -0.00034 0.00000 0.00406 0.00377 2.61355 R6 2.08218 0.00070 0.00000 0.00006 0.00006 2.08224 R7 2.83005 -0.00279 0.00000 -0.00534 -0.00528 2.82476 R8 4.37997 0.01203 0.00000 -0.06055 -0.05984 4.32014 R9 2.68516 0.00345 0.00000 -0.00808 -0.00897 2.67619 R10 2.07633 0.00058 0.00000 0.00142 0.00142 2.07776 R11 2.07542 0.00057 0.00000 0.00155 0.00155 2.07697 R12 2.11012 0.00062 0.00000 0.00232 0.00186 2.11198 R13 2.12599 0.00119 0.00000 0.00316 0.00316 2.12916 R14 2.87967 -0.00135 0.00000 -0.00230 -0.00204 2.87763 R15 6.24340 -0.00745 0.00000 -0.16469 -0.16526 6.07814 R16 2.12546 0.00120 0.00000 0.00283 0.00283 2.12829 R17 2.11507 0.00088 0.00000 0.00182 0.00182 2.11690 R18 2.84675 0.00033 0.00000 -0.00492 -0.00500 2.84175 R19 2.65916 0.00122 0.00000 0.00208 0.00185 2.66100 R20 2.31045 0.00479 0.00000 0.00154 0.00154 2.31199 R21 2.61988 -0.00219 0.00000 0.00646 0.00731 2.62719 R22 2.08351 0.00008 0.00000 -0.00401 -0.00356 2.07995 R23 2.83630 -0.00185 0.00000 -0.00916 -0.00897 2.82733 R24 2.06780 -0.00005 0.00000 -0.00184 -0.00184 2.06597 R25 2.66423 0.00103 0.00000 0.00160 0.00151 2.66574 R26 2.31232 0.00341 0.00000 0.00157 0.00157 2.31389 A1 2.10531 0.00133 0.00000 0.00896 0.00766 2.11297 A2 2.05308 0.00160 0.00000 0.01104 0.01074 2.06382 A3 1.75493 -0.00269 0.00000 -0.03894 -0.03895 1.71599 A4 1.99356 0.00062 0.00000 0.00885 0.00874 2.00230 A5 1.74720 -0.00193 0.00000 -0.01940 -0.01941 1.72780 A6 1.68904 -0.00201 0.00000 0.00624 0.00657 1.69561 A7 2.09643 0.00139 0.00000 0.00825 0.00734 2.10377 A8 2.05017 0.00113 0.00000 0.00817 0.00792 2.05809 A9 1.73303 -0.00305 0.00000 -0.04733 -0.04722 1.68581 A10 2.00014 0.00057 0.00000 0.00716 0.00716 2.00730 A11 1.69419 -0.00131 0.00000 -0.00231 -0.00234 1.69185 A12 1.77722 -0.00127 0.00000 0.00785 0.00804 1.78526 A13 2.05189 0.00069 0.00000 0.00510 0.00519 2.05708 A14 2.12744 -0.00015 0.00000 -0.00464 -0.00472 2.12272 A15 2.10075 -0.00064 0.00000 -0.00143 -0.00153 2.09922 A16 2.04525 -0.00010 0.00000 0.00560 0.00543 2.05067 A17 2.13328 0.00023 0.00000 -0.00535 -0.00532 2.12796 A18 2.10152 -0.00021 0.00000 -0.00143 -0.00141 2.10011 A19 1.96848 0.00037 0.00000 0.00288 0.00288 1.97136 A20 1.85206 -0.00062 0.00000 -0.00064 -0.00052 1.85154 A21 1.96756 0.00091 0.00000 0.00512 0.00472 1.97228 A22 1.84294 -0.00056 0.00000 -0.00577 -0.00590 1.83704 A23 1.91332 0.00014 0.00000 0.00019 0.00045 1.91377 A24 1.91381 -0.00041 0.00000 -0.00276 -0.00263 1.91118 A25 1.64984 0.00094 0.00000 -0.01837 -0.01932 1.63052 A26 1.97468 0.00173 0.00000 0.00520 0.00488 1.97956 A27 1.84940 -0.00111 0.00000 -0.00045 -0.00044 1.84896 A28 1.93263 0.00017 0.00000 -0.00032 -0.00014 1.93249 A29 1.90192 -0.00056 0.00000 -0.00255 -0.00247 1.89945 A30 1.93042 -0.00050 0.00000 -0.00074 -0.00065 1.92977 A31 1.86983 0.00016 0.00000 -0.00155 -0.00160 1.86824 A32 1.90331 -0.00044 0.00000 0.00151 0.00146 1.90477 A33 2.35631 0.00230 0.00000 0.00565 0.00567 2.36198 A34 2.02357 -0.00186 0.00000 -0.00716 -0.00714 2.01643 A35 1.42650 0.00807 0.00000 0.08012 0.07993 1.50643 A36 1.84908 -0.00238 0.00000 -0.00500 -0.00515 1.84393 A37 2.01695 -0.00595 0.00000 -0.07755 -0.07829 1.93866 A38 1.86745 -0.00006 0.00000 -0.00272 -0.00243 1.86502 A39 1.93627 -0.00122 0.00000 0.01187 0.01390 1.95018 A40 2.20726 0.00347 0.00000 0.01964 0.01629 2.22355 A41 1.84148 0.00261 0.00000 0.02028 0.02021 1.86169 A42 1.33603 0.00580 0.00000 0.07415 0.07390 1.40993 A43 1.98529 -0.00872 0.00000 -0.09897 -0.10077 1.88452 A44 1.86927 0.00135 0.00000 0.00265 0.00197 1.87124 A45 2.24588 0.00067 0.00000 0.00512 0.00119 2.24708 A46 1.97245 0.00047 0.00000 0.02534 0.02839 2.00084 A47 1.90668 -0.00029 0.00000 0.00017 0.00052 1.90720 A48 2.35748 0.00166 0.00000 0.00614 0.00596 2.36343 A49 2.01803 -0.00147 0.00000 -0.00592 -0.00613 2.01190 A50 1.87267 -0.00061 0.00000 -0.00039 -0.00036 1.87231 A51 1.18032 0.00584 0.00000 0.08542 0.08606 1.26637 D1 -3.00203 0.00187 0.00000 0.02694 0.02728 -2.97475 D2 0.05472 0.00069 0.00000 0.01101 0.01121 0.06593 D3 0.69798 -0.00524 0.00000 -0.03196 -0.03186 0.66612 D4 -2.52845 -0.00641 0.00000 -0.04789 -0.04793 -2.57638 D5 -1.10793 -0.00183 0.00000 -0.02007 -0.01998 -1.12791 D6 1.94882 -0.00300 0.00000 -0.03601 -0.03605 1.91277 D7 -0.67615 0.00465 0.00000 0.03842 0.03843 -0.63772 D8 1.40671 0.00422 0.00000 0.03796 0.03789 1.44460 D9 -2.85464 0.00387 0.00000 0.03572 0.03569 -2.81895 D10 2.98900 -0.00221 0.00000 -0.01677 -0.01665 2.97234 D11 -1.21133 -0.00265 0.00000 -0.01723 -0.01719 -1.22852 D12 0.81050 -0.00299 0.00000 -0.01947 -0.01939 0.79111 D13 1.16837 0.00081 0.00000 -0.00019 -0.00019 1.16818 D14 -3.03195 0.00037 0.00000 -0.00066 -0.00073 -3.03269 D15 -1.01012 0.00003 0.00000 -0.00290 -0.00294 -1.01306 D16 0.86936 0.00106 0.00000 0.01304 0.01297 0.88233 D17 -0.95145 -0.00121 0.00000 -0.00289 -0.00458 -0.95603 D18 -2.86271 -0.00479 0.00000 -0.06870 -0.06626 -2.92897 D19 3.03399 0.00091 0.00000 0.00269 0.00284 3.03684 D20 1.21319 -0.00136 0.00000 -0.01324 -0.01471 1.19848 D21 -0.69807 -0.00494 0.00000 -0.07905 -0.07639 -0.77446 D22 -1.22184 0.00061 0.00000 0.00922 0.00928 -1.21256 D23 -3.04265 -0.00166 0.00000 -0.00671 -0.00827 -3.05092 D24 1.32928 -0.00525 0.00000 -0.07252 -0.06995 1.25933 D25 3.00670 -0.00173 0.00000 -0.01762 -0.01789 2.98881 D26 -0.05064 -0.00034 0.00000 -0.00426 -0.00442 -0.05507 D27 -0.70118 0.00429 0.00000 0.02922 0.02901 -0.67217 D28 2.52466 0.00568 0.00000 0.04258 0.04248 2.56714 D29 1.19444 0.00134 0.00000 0.01276 0.01273 1.20717 D30 -1.86290 0.00273 0.00000 0.02612 0.02620 -1.83670 D31 2.84211 -0.00246 0.00000 -0.01348 -0.01330 2.82881 D32 -1.43150 -0.00331 0.00000 -0.01931 -0.01921 -1.45071 D33 0.66361 -0.00369 0.00000 -0.02016 -0.02006 0.64355 D34 -0.83514 0.00349 0.00000 0.03114 0.03110 -0.80405 D35 1.17444 0.00264 0.00000 0.02532 0.02518 1.19962 D36 -3.01364 0.00226 0.00000 0.02447 0.02433 -2.98930 D37 0.97202 0.00151 0.00000 0.03492 0.03502 1.00704 D38 2.98160 0.00066 0.00000 0.02910 0.02911 3.01071 D39 -1.20647 0.00029 0.00000 0.02825 0.02826 -1.17822 D40 0.69836 0.00176 0.00000 0.01198 0.01297 0.71133 D41 -1.14137 -0.00042 0.00000 -0.00609 -0.00578 -1.14714 D42 2.60634 0.00401 0.00000 0.06061 0.05790 2.66424 D43 -1.43414 0.00142 0.00000 0.01581 0.01691 -1.41723 D44 3.00932 -0.00076 0.00000 -0.00226 -0.00184 3.00748 D45 0.47384 0.00367 0.00000 0.06444 0.06183 0.53567 D46 2.80640 0.00153 0.00000 0.00704 0.00809 2.81449 D47 0.96667 -0.00065 0.00000 -0.01103 -0.01066 0.95601 D48 -1.56880 0.00378 0.00000 0.05567 0.05301 -1.51579 D49 0.00526 0.00022 0.00000 -0.00213 -0.00218 0.00308 D50 -3.05312 0.00134 0.00000 0.01371 0.01383 -3.03929 D51 3.06395 -0.00113 0.00000 -0.01544 -0.01562 3.04833 D52 0.00557 0.00000 0.00000 0.00039 0.00039 0.00596 D53 -0.54175 -0.00203 0.00000 -0.00775 -0.00788 -0.54963 D54 -2.55681 -0.00114 0.00000 -0.00501 -0.00519 -2.56200 D55 1.66604 -0.00043 0.00000 0.00133 0.00092 1.66695 D56 0.00701 -0.00084 0.00000 -0.01203 -0.01218 -0.00517 D57 -2.04537 -0.00014 0.00000 -0.01296 -0.01297 -2.05834 D58 2.18670 0.00030 0.00000 -0.00911 -0.00917 2.17752 D59 -2.20130 -0.00213 0.00000 -0.01985 -0.01994 -2.22125 D60 2.02951 -0.00143 0.00000 -0.02078 -0.02073 2.00877 D61 -0.02161 -0.00099 0.00000 -0.01692 -0.01693 -0.03855 D62 2.06619 -0.00131 0.00000 -0.01146 -0.01163 2.05456 D63 0.01381 -0.00061 0.00000 -0.01238 -0.01242 0.00139 D64 -2.03731 -0.00017 0.00000 -0.00853 -0.00862 -2.04593 D65 -0.41646 -0.00073 0.00000 0.01152 0.01140 -0.40506 D66 -1.90677 0.00034 0.00000 -0.01161 -0.01178 -1.91855 D67 -0.08758 0.00009 0.00000 0.00566 0.00587 -0.08171 D68 2.38178 0.00387 0.00000 0.04289 0.04137 2.42315 D69 1.23645 0.00232 0.00000 -0.01192 -0.01176 1.22469 D70 3.05564 0.00207 0.00000 0.00535 0.00589 3.06153 D71 -0.75819 0.00585 0.00000 0.04258 0.04139 -0.71680 D72 0.09999 0.00050 0.00000 -0.01215 -0.01252 0.08748 D73 -3.04288 -0.00105 0.00000 -0.01189 -0.01252 -3.05540 D74 0.13749 0.00017 0.00000 0.00188 0.00161 0.13910 D75 1.54030 0.00738 0.00000 0.08728 0.08723 1.62752 D76 -2.29283 0.01147 0.00000 0.14803 0.14919 -2.14364 D77 -1.36421 -0.00783 0.00000 -0.08240 -0.08257 -1.44678 D78 0.03860 -0.00062 0.00000 0.00300 0.00304 0.04164 D79 2.48866 0.00346 0.00000 0.06375 0.06500 2.55366 D80 2.58584 -0.00963 0.00000 -0.12094 -0.12229 2.46354 D81 -2.29454 -0.00242 0.00000 -0.03554 -0.03668 -2.33122 D82 0.15552 0.00166 0.00000 0.02521 0.02528 0.18080 D83 2.29959 0.00351 0.00000 0.03961 0.04045 2.34005 D84 -1.67587 0.00590 0.00000 0.07424 0.07586 -1.60000 D85 1.80812 0.00507 0.00000 0.02983 0.03004 1.83817 D86 -1.38544 0.00236 0.00000 0.03971 0.03981 -1.34563 D87 0.02160 0.00101 0.00000 -0.01069 -0.01095 0.01065 D88 3.11122 -0.00169 0.00000 -0.00081 -0.00118 3.11004 D89 -2.54850 -0.00238 0.00000 -0.05358 -0.05281 -2.60132 D90 0.54111 -0.00508 0.00000 -0.04371 -0.04304 0.49807 D91 -0.07632 -0.00093 0.00000 0.01416 0.01454 -0.06178 D92 3.10597 0.00109 0.00000 0.00607 0.00660 3.11257 Item Value Threshold Converged? Maximum Force 0.012032 0.000450 NO RMS Force 0.003091 0.000300 NO Maximum Displacement 0.267253 0.001800 NO RMS Displacement 0.042633 0.001200 NO Predicted change in Energy=-1.247760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293578 1.354385 0.079260 2 6 0 -1.329040 -1.341156 0.220991 3 6 0 -0.991338 -0.638745 1.363514 4 6 0 -0.970665 0.775334 1.289209 5 1 0 -1.147086 2.433209 -0.092007 6 1 0 -1.221039 -2.437140 0.185159 7 1 0 -0.657705 -1.150754 2.277537 8 1 0 -0.615879 1.370765 2.142189 9 6 0 -2.408444 -0.783687 -0.649953 10 1 0 -2.402562 -1.214703 -1.681091 11 1 0 -3.382347 -1.119648 -0.193775 12 6 0 -2.382440 0.736742 -0.730312 13 1 0 -3.346660 1.139515 -0.310215 14 1 0 -2.323061 1.073501 -1.797056 15 6 0 1.307024 -1.048060 0.324458 16 6 0 0.560341 -0.838686 -0.963955 17 6 0 0.511652 0.533280 -1.183344 18 6 0 1.273023 1.186481 -0.073330 19 8 0 1.780625 0.193462 0.790492 20 1 0 0.787440 -1.625629 -1.699214 21 1 0 0.534068 1.075721 -2.132278 22 8 0 1.582249 -2.013612 1.023601 23 8 0 1.572594 2.337031 0.219570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.699498 0.000000 3 C 2.390235 1.383034 0.000000 4 C 1.379692 2.397718 1.416180 0.000000 5 H 1.102112 3.791688 3.402895 2.165047 0.000000 6 H 3.793698 1.101876 2.162293 3.406113 4.878790 7 H 3.393005 2.171710 1.099501 2.187362 4.324236 8 H 2.171456 3.399135 2.187564 1.099085 2.530335 9 C 2.519134 1.494800 2.466424 2.873692 3.500107 10 H 3.305888 2.187774 3.404835 3.851397 4.172370 11 H 3.249361 2.106458 2.893672 3.406818 4.198754 12 C 1.490809 2.516404 2.865525 2.464358 2.193520 13 H 2.100716 3.241403 3.392803 2.887236 2.561129 14 H 2.158540 3.300176 3.833337 3.382737 2.477683 15 C 3.548943 2.654326 2.555317 3.073009 4.279642 16 C 3.055303 2.286118 2.804424 3.166352 3.792215 17 C 2.351008 2.978895 3.181054 2.892987 2.748119 18 C 2.576609 3.639547 3.243963 2.657008 2.722426 19 O 3.362189 3.514172 2.950373 2.856028 3.790352 20 H 4.046491 2.871864 3.676723 4.217372 4.774900 21 H 2.882507 3.853615 4.181725 3.749804 2.971828 22 O 4.528307 3.093863 2.937542 3.790269 5.335547 23 O 3.033187 4.684927 4.091161 3.170362 2.739159 6 7 8 9 10 6 H 0.000000 7 H 2.519956 0.000000 8 H 4.323925 2.525496 0.000000 9 C 2.200284 3.430747 3.956136 0.000000 10 H 2.524528 4.326586 4.949177 1.117611 0.000000 11 H 2.559419 3.678590 4.394569 1.126701 1.783570 12 C 3.501495 3.947721 3.431324 1.522774 2.170835 13 H 4.190002 4.378615 3.677625 2.166651 2.883221 14 H 4.179502 4.931839 4.303544 2.184556 2.292520 15 C 2.887915 2.772224 3.585027 3.850205 4.220311 16 C 2.654964 3.476822 3.989148 2.985851 3.071558 17 C 3.701137 4.022570 3.609969 3.247441 3.434508 18 C 4.406562 3.836268 2.917265 4.215122 4.675522 19 O 4.036890 3.156529 2.992718 4.536299 5.058726 20 H 2.871132 4.257757 5.069917 3.467490 3.216411 21 H 4.559727 5.081731 4.436271 3.783262 3.751455 22 O 2.956482 2.708186 4.187722 4.498792 4.881837 23 O 5.531572 4.623214 3.069128 5.132604 5.659434 11 12 13 14 15 11 H 0.000000 12 C 2.175746 0.000000 13 H 2.262443 1.126244 0.000000 14 H 2.915905 1.120213 1.806324 0.000000 15 C 4.718463 4.232045 5.181223 4.709498 0.000000 16 C 4.027022 3.346121 4.427788 3.558726 1.503789 17 C 4.344496 2.936393 4.002055 2.950268 2.325236 18 C 5.196653 3.741163 4.625990 3.989463 2.269927 19 O 5.417501 4.465323 5.328754 4.930529 1.408141 20 H 4.462004 4.070345 5.163925 4.119478 2.167672 21 H 4.890373 3.253681 4.287661 2.876729 3.338183 22 O 5.189257 5.134142 6.001284 5.721698 1.223454 23 O 6.055653 4.370984 5.090558 4.565022 3.397112 16 17 18 19 20 16 C 0.000000 17 C 1.390250 0.000000 18 C 2.324313 1.496158 0.000000 19 O 2.373290 2.371033 1.410651 0.000000 20 H 1.100663 2.236754 3.284395 3.239466 0.000000 21 H 2.242906 1.093262 2.190340 3.297707 2.747551 22 O 2.524901 3.536021 3.396980 2.228198 2.862861 23 O 3.537028 2.519382 1.224458 2.228030 4.472234 21 22 23 21 H 0.000000 22 O 4.538969 0.000000 23 O 2.863674 4.424325 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 -1.116376 -1.331818 -0.407733 2 6 0 -1.269657 1.346248 -0.104817 3 6 0 -0.693114 0.859341 -1.263826 4 6 0 -0.610663 -0.545517 -1.422392 5 1 0 -0.945911 -2.420570 -0.393212 6 1 0 -1.228734 2.421632 0.131834 7 1 0 -0.226999 1.528719 -2.001101 8 1 0 -0.075619 -0.976744 -2.280156 9 6 0 -2.457821 0.623369 0.443035 10 1 0 -2.662253 0.869732 1.513814 11 1 0 -3.349303 1.011896 -0.125965 12 6 0 -2.365545 -0.887144 0.273704 13 1 0 -3.214553 -1.232085 -0.380992 14 1 0 -2.482841 -1.401814 1.261749 15 6 0 1.353243 1.132710 0.241941 16 6 0 0.397400 0.687682 1.314179 17 6 0 0.383156 -0.702285 1.290009 18 6 0 1.367181 -1.137158 0.250265 19 8 0 1.969283 0.000977 -0.325981 20 1 0 0.444852 1.340463 2.199099 21 1 0 0.261949 -1.399936 2.122963 22 8 0 1.698745 2.210296 -0.223114 23 8 0 1.776046 -2.213006 -0.167682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339119 0.9280622 0.7014084 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6668071889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.002053 0.008146 0.007459 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6419178. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8854572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 810. Iteration 1 A*A^-1 deviation from orthogonality is 4.74D-15 for 1274 248. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 4.37D-13 for 1441 1426. Error on total polarization charges = -0.00030 SCF Done: E(RAM1) = -0.365070580060E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8037517. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.01D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.88D-02 Max=4.14D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.37D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.50D-03 Max=1.88D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.82D-04 Max=2.34D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.29D-05 Max=3.36D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.19D-06 Max=1.06D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.24D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.04D-07 Max=3.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=3.95D-08 Max=4.54D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=4.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 138.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020351051 0.007824941 0.005830085 2 6 -0.021934189 -0.007655217 0.005496710 3 6 -0.001955227 0.001730226 -0.001812620 4 6 -0.000619375 -0.002053209 -0.002324025 5 1 0.004785540 -0.000460802 -0.001239944 6 1 0.004336756 0.000090781 -0.001803244 7 1 0.003961058 0.000173193 -0.000951370 8 1 0.004222660 -0.000433181 -0.001034175 9 6 0.007684996 0.003151214 -0.003686233 10 1 0.004596683 -0.002094608 -0.001312632 11 1 -0.000344844 0.000315553 0.001054360 12 6 0.006853769 -0.003090791 -0.004131604 13 1 -0.000841179 0.000825093 -0.001075677 14 1 0.000926811 -0.000436585 -0.000542720 15 6 -0.003414925 0.000073624 -0.001518819 16 6 0.026321958 0.005446202 0.005661869 17 6 0.023670249 -0.001220555 0.007362150 18 6 -0.003670614 0.000015284 -0.001632591 19 8 -0.000015326 0.000446009 0.001434177 20 1 -0.023786082 -0.000493480 -0.001980390 21 1 -0.017949565 -0.001298327 -0.001167249 22 8 0.004971648 -0.002000802 -0.000404647 23 8 0.002550249 0.001145438 -0.000221412 ------------------------------------------------------------------- Cartesian Forces: Max 0.026321958 RMS 0.007328038 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009304355 RMS 0.002313744 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03637 0.00048 0.00147 0.00506 0.00957 Eigenvalues --- 0.01033 0.01133 0.01258 0.01403 0.01540 Eigenvalues --- 0.01801 0.01946 0.02229 0.02483 0.02598 Eigenvalues --- 0.02765 0.03066 0.03174 0.03414 0.03538 Eigenvalues --- 0.03766 0.03830 0.04135 0.04437 0.04773 Eigenvalues --- 0.05559 0.05991 0.06300 0.07694 0.08407 Eigenvalues --- 0.08630 0.10676 0.11075 0.11454 0.12115 Eigenvalues --- 0.13324 0.14087 0.15879 0.16392 0.25508 Eigenvalues --- 0.29459 0.30503 0.30675 0.31740 0.31872 Eigenvalues --- 0.33598 0.34670 0.34974 0.35204 0.35672 Eigenvalues --- 0.36256 0.37131 0.37302 0.37775 0.39100 Eigenvalues --- 0.40509 0.41898 0.48622 0.55401 0.62151 Eigenvalues --- 0.68044 1.14504 1.159821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D75 D83 1 0.56011 0.53820 -0.15868 -0.14725 -0.14486 A42 D77 R15 A35 D28 1 -0.13459 0.13105 0.12523 -0.12171 0.11661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06002 -0.08610 0.00733 -0.03637 2 R2 -0.00398 -0.00031 -0.00031 0.00048 3 R3 0.03297 -0.00550 -0.00123 0.00147 4 R4 -0.48511 0.56011 -0.01133 0.00506 5 R5 0.05554 -0.09146 -0.00459 0.00957 6 R6 -0.00388 -0.00089 0.00024 0.01033 7 R7 0.02921 -0.01230 0.00068 0.01133 8 R8 -0.48602 0.53820 0.01269 0.01258 9 R9 -0.05439 0.09834 0.00769 0.01403 10 R10 -0.00593 -0.00123 0.01241 0.01540 11 R11 -0.00574 -0.00137 0.00333 0.01801 12 R12 -0.01477 0.00116 -0.00269 0.01946 13 R13 -0.01473 0.00102 0.00159 0.02229 14 R14 0.03073 0.00224 -0.00635 0.02483 15 R15 -0.30765 0.12523 -0.00076 0.02598 16 R16 -0.01425 0.00049 -0.00712 0.02765 17 R17 -0.01064 -0.00051 0.00506 0.03066 18 R18 0.00748 0.00386 -0.00062 0.03174 19 R19 0.00147 0.00446 -0.00432 0.03414 20 R20 -0.01144 -0.00566 -0.00471 0.03538 21 R21 0.06266 -0.10007 -0.00110 0.03766 22 R22 0.00114 -0.00408 -0.00151 0.03830 23 R23 0.00727 0.01358 -0.00433 0.04135 24 R24 0.00169 0.00215 -0.00005 0.04437 25 R25 -0.00194 0.00198 0.00014 0.04773 26 R26 -0.01190 -0.00705 -0.00146 0.05559 27 A1 -0.04004 0.01158 -0.00268 0.05991 28 A2 -0.01958 0.03906 0.00027 0.06300 29 A3 0.01690 -0.02386 -0.00001 0.07694 30 A4 -0.00416 -0.00264 0.00076 0.08407 31 A5 0.04947 -0.01085 0.00146 0.08630 32 A6 0.06915 -0.06694 0.00095 0.10676 33 A7 -0.03193 0.01126 -0.00007 0.11075 34 A8 -0.02355 0.04440 0.00132 0.11454 35 A9 0.03193 -0.01475 0.00173 0.12115 36 A10 -0.00659 0.00363 0.00761 0.13324 37 A11 0.04601 -0.03570 -0.00400 0.14087 38 A12 0.04599 -0.06980 -0.00010 0.15879 39 A13 -0.01792 0.01233 0.00089 0.16392 40 A14 0.00041 0.02107 -0.00298 0.25508 41 A15 0.01905 -0.03369 0.00160 0.29459 42 A16 -0.01334 0.01036 0.00076 0.30503 43 A17 -0.00131 0.02147 0.00059 0.30675 44 A18 0.01670 -0.03232 0.00042 0.31740 45 A19 -0.01171 -0.00560 0.00013 0.31872 46 A20 0.00435 -0.01556 0.00048 0.33598 47 A21 -0.01255 0.01541 0.00013 0.34670 48 A22 0.01175 0.01007 0.00089 0.34974 49 A23 0.00257 0.00714 -0.00004 0.35204 50 A24 0.00815 -0.01326 0.00052 0.35672 51 A25 -0.02711 0.08903 0.00020 0.36256 52 A26 -0.03689 0.01278 -0.00026 0.37131 53 A27 0.01875 -0.01004 -0.00100 0.37302 54 A28 0.00071 0.00169 -0.00027 0.37775 55 A29 0.00796 -0.01233 -0.00043 0.39100 56 A30 0.01443 0.00604 -0.00105 0.40509 57 A31 -0.00291 0.00006 -0.00088 0.41898 58 A32 -0.00208 -0.01541 -0.00007 0.48622 59 A33 -0.02487 0.00563 0.00100 0.55401 60 A34 0.02694 0.00977 -0.00091 0.62151 61 A35 0.09883 -0.12171 0.00123 0.68044 62 A36 0.01917 -0.02178 0.00001 1.14504 63 A37 0.02014 -0.00947 0.00329 1.15982 64 A38 -0.01076 0.01844 0.000001000.00000 65 A39 0.00588 0.04660 0.000001000.00000 66 A40 -0.07037 0.02995 0.000001000.00000 67 A41 0.01762 -0.01276 0.000001000.00000 68 A42 0.11474 -0.13459 0.000001000.00000 69 A43 0.04254 0.00372 0.000001000.00000 70 A44 -0.00062 0.01557 0.000001000.00000 71 A45 -0.09070 0.02892 0.000001000.00000 72 A46 0.01139 0.02376 0.000001000.00000 73 A47 -0.00772 -0.01681 0.000001000.00000 74 A48 -0.02249 0.00275 0.000001000.00000 75 A49 0.03053 0.01301 0.000001000.00000 76 A50 0.02276 -0.00567 0.000001000.00000 77 A51 0.04247 -0.00504 0.000001000.00000 78 D1 -0.03942 0.00326 0.000001000.00000 79 D2 -0.01531 -0.00432 0.000001000.00000 80 D3 0.10413 -0.10352 0.000001000.00000 81 D4 0.12824 -0.11110 0.000001000.00000 82 D5 0.01886 -0.02206 0.000001000.00000 83 D6 0.04297 -0.02964 0.000001000.00000 84 D7 -0.10942 0.09373 0.000001000.00000 85 D8 -0.10836 0.07926 0.000001000.00000 86 D9 -0.10099 0.07457 0.000001000.00000 87 D10 0.03502 -0.00950 0.000001000.00000 88 D11 0.03608 -0.02397 0.000001000.00000 89 D12 0.04345 -0.02865 0.000001000.00000 90 D13 -0.05451 0.03703 0.000001000.00000 91 D14 -0.05345 0.02255 0.000001000.00000 92 D15 -0.04608 0.01787 0.000001000.00000 93 D16 0.03557 -0.00925 0.000001000.00000 94 D17 0.00723 0.00914 0.000001000.00000 95 D18 -0.03566 0.02245 0.000001000.00000 96 D19 0.01219 -0.00695 0.000001000.00000 97 D20 -0.01615 0.01144 0.000001000.00000 98 D21 -0.05904 0.02475 0.000001000.00000 99 D22 0.03530 -0.02809 0.000001000.00000 100 D23 0.00695 -0.00970 0.000001000.00000 101 D24 -0.03594 0.00361 0.000001000.00000 102 D25 0.02970 -0.01497 0.000001000.00000 103 D26 0.01068 -0.00966 0.000001000.00000 104 D27 -0.10297 0.11130 0.000001000.00000 105 D28 -0.12199 0.11661 0.000001000.00000 106 D29 -0.03714 0.03389 0.000001000.00000 107 D30 -0.05616 0.03920 0.000001000.00000 108 D31 0.06600 -0.09085 0.000001000.00000 109 D32 0.07671 -0.09097 0.000001000.00000 110 D33 0.08234 -0.10859 0.000001000.00000 111 D34 -0.06658 0.02995 0.000001000.00000 112 D35 -0.05587 0.02984 0.000001000.00000 113 D36 -0.05024 0.01222 0.000001000.00000 114 D37 0.00884 -0.04727 0.000001000.00000 115 D38 0.01955 -0.04739 0.000001000.00000 116 D39 0.02518 -0.06501 0.000001000.00000 117 D40 0.04828 -0.02645 0.000001000.00000 118 D41 0.03216 -0.01202 0.000001000.00000 119 D42 0.09481 -0.02456 0.000001000.00000 120 D43 0.06452 -0.02729 0.000001000.00000 121 D44 0.04840 -0.01287 0.000001000.00000 122 D45 0.11105 -0.02541 0.000001000.00000 123 D46 0.04570 -0.00258 0.000001000.00000 124 D47 0.02959 0.01184 0.000001000.00000 125 D48 0.09223 -0.00070 0.000001000.00000 126 D49 0.01030 -0.00289 0.000001000.00000 127 D50 -0.01236 0.00134 0.000001000.00000 128 D51 0.02800 -0.00497 0.000001000.00000 129 D52 0.00535 -0.00074 0.000001000.00000 130 D53 0.03260 -0.04486 0.000001000.00000 131 D54 0.02625 -0.02944 0.000001000.00000 132 D55 0.00901 -0.02295 0.000001000.00000 133 D56 0.01911 0.00982 0.000001000.00000 134 D57 0.01294 0.02278 0.000001000.00000 135 D58 0.00336 0.02660 0.000001000.00000 136 D59 0.04223 -0.00026 0.000001000.00000 137 D60 0.03606 0.01270 0.000001000.00000 138 D61 0.02649 0.01652 0.000001000.00000 139 D62 0.02215 -0.00890 0.000001000.00000 140 D63 0.01598 0.00406 0.000001000.00000 141 D64 0.00641 0.00788 0.000001000.00000 142 D65 0.09692 -0.04594 0.000001000.00000 143 D66 -0.03352 0.03824 0.000001000.00000 144 D67 0.01565 -0.02032 0.000001000.00000 145 D68 -0.09557 0.09349 0.000001000.00000 146 D69 -0.03247 0.04749 0.000001000.00000 147 D70 0.01670 -0.01107 0.000001000.00000 148 D71 -0.09452 0.10274 0.000001000.00000 149 D72 -0.01553 0.04671 0.000001000.00000 150 D73 -0.01640 0.03951 0.000001000.00000 151 D74 -0.02646 -0.00221 0.000001000.00000 152 D75 0.10261 -0.14725 0.000001000.00000 153 D76 -0.02254 -0.02311 0.000001000.00000 154 D77 -0.13632 0.13105 0.000001000.00000 155 D78 -0.00725 -0.01400 0.000001000.00000 156 D79 -0.13240 0.11015 0.000001000.00000 157 D80 -0.04515 -0.01363 0.000001000.00000 158 D81 0.08391 -0.15868 0.000001000.00000 159 D82 -0.04123 -0.03453 0.000001000.00000 160 D83 0.11963 -0.14486 0.000001000.00000 161 D84 0.01713 -0.00465 0.000001000.00000 162 D85 0.04745 -0.00750 0.000001000.00000 163 D86 0.05882 -0.04156 0.000001000.00000 164 D87 -0.00297 0.04462 0.000001000.00000 165 D88 0.00840 0.01056 0.000001000.00000 166 D89 0.14327 -0.06236 0.000001000.00000 167 D90 0.15464 -0.09642 0.000001000.00000 168 D91 0.01175 -0.05662 0.000001000.00000 169 D92 0.00414 -0.03008 0.000001000.00000 RFO step: Lambda0=1.423184115D-03 Lambda=-2.11235698D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.03980274 RMS(Int)= 0.00129091 Iteration 2 RMS(Cart)= 0.00131505 RMS(Int)= 0.00068573 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00068573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60724 -0.00035 0.00000 0.00538 0.00498 2.61222 R2 2.08269 0.00038 0.00000 -0.00009 -0.00009 2.08260 R3 2.81722 -0.00085 0.00000 -0.00326 -0.00308 2.81414 R4 4.44276 0.00283 0.00000 -0.09907 -0.09882 4.34394 R5 2.61355 0.00033 0.00000 0.00477 0.00454 2.61810 R6 2.08224 0.00039 0.00000 -0.00002 -0.00002 2.08222 R7 2.82476 -0.00145 0.00000 -0.00404 -0.00402 2.82075 R8 4.32014 0.00747 0.00000 -0.05200 -0.05144 4.26870 R9 2.67619 0.00201 0.00000 -0.00793 -0.00859 2.66760 R10 2.07776 0.00033 0.00000 0.00093 0.00093 2.07869 R11 2.07697 0.00033 0.00000 0.00109 0.00109 2.07806 R12 2.11198 0.00040 0.00000 0.00189 0.00145 2.11343 R13 2.12916 0.00063 0.00000 0.00208 0.00208 2.13124 R14 2.87763 -0.00069 0.00000 -0.00149 -0.00135 2.87628 R15 6.07814 -0.00738 0.00000 -0.19485 -0.19528 5.88286 R16 2.12829 0.00061 0.00000 0.00156 0.00156 2.12986 R17 2.11690 0.00043 0.00000 0.00127 0.00127 2.11816 R18 2.84175 -0.00006 0.00000 -0.00563 -0.00565 2.83610 R19 2.66100 0.00083 0.00000 0.00160 0.00143 2.66243 R20 2.31199 0.00247 0.00000 0.00071 0.00071 2.31271 R21 2.62719 -0.00082 0.00000 0.00763 0.00835 2.63554 R22 2.07995 -0.00013 0.00000 -0.00436 -0.00392 2.07603 R23 2.82733 -0.00103 0.00000 -0.00796 -0.00785 2.81948 R24 2.06597 0.00000 0.00000 -0.00141 -0.00141 2.06456 R25 2.66574 0.00063 0.00000 0.00103 0.00093 2.66667 R26 2.31389 0.00165 0.00000 0.00059 0.00059 2.31448 A1 2.11297 0.00074 0.00000 0.00403 0.00320 2.11616 A2 2.06382 0.00108 0.00000 0.01029 0.01003 2.07385 A3 1.71599 -0.00202 0.00000 -0.02834 -0.02826 1.68773 A4 2.00230 0.00045 0.00000 0.00725 0.00714 2.00944 A5 1.72780 -0.00144 0.00000 -0.01485 -0.01491 1.71289 A6 1.69561 -0.00126 0.00000 -0.00081 -0.00058 1.69504 A7 2.10377 0.00077 0.00000 0.00480 0.00415 2.10792 A8 2.05809 0.00083 0.00000 0.00765 0.00738 2.06547 A9 1.68581 -0.00230 0.00000 -0.03674 -0.03661 1.64920 A10 2.00730 0.00046 0.00000 0.00645 0.00648 2.01378 A11 1.69185 -0.00089 0.00000 -0.00200 -0.00209 1.68976 A12 1.78526 -0.00089 0.00000 0.00182 0.00200 1.78726 A13 2.05708 0.00043 0.00000 0.00377 0.00385 2.06093 A14 2.12272 -0.00008 0.00000 -0.00421 -0.00429 2.11843 A15 2.09922 -0.00044 0.00000 -0.00078 -0.00087 2.09835 A16 2.05067 -0.00002 0.00000 0.00461 0.00450 2.05517 A17 2.12796 0.00014 0.00000 -0.00499 -0.00500 2.12296 A18 2.10011 -0.00021 0.00000 -0.00117 -0.00119 2.09892 A19 1.97136 0.00017 0.00000 0.00033 0.00018 1.97154 A20 1.85154 -0.00040 0.00000 0.00010 0.00019 1.85173 A21 1.97228 0.00069 0.00000 0.00443 0.00420 1.97647 A22 1.83704 -0.00039 0.00000 -0.00404 -0.00409 1.83294 A23 1.91377 0.00013 0.00000 0.00130 0.00158 1.91535 A24 1.91118 -0.00033 0.00000 -0.00298 -0.00292 1.90826 A25 1.63052 0.00043 0.00000 -0.01199 -0.01307 1.61745 A26 1.97956 0.00106 0.00000 0.00345 0.00317 1.98273 A27 1.84896 -0.00059 0.00000 0.00185 0.00189 1.85084 A28 1.93249 0.00005 0.00000 -0.00155 -0.00142 1.93108 A29 1.89945 -0.00041 0.00000 -0.00193 -0.00188 1.89757 A30 1.92977 -0.00025 0.00000 -0.00032 -0.00021 1.92956 A31 1.86824 0.00004 0.00000 -0.00175 -0.00179 1.86645 A32 1.90477 -0.00033 0.00000 0.00109 0.00111 1.90588 A33 2.36198 0.00123 0.00000 0.00350 0.00349 2.36547 A34 2.01643 -0.00090 0.00000 -0.00459 -0.00460 2.01183 A35 1.50643 0.00576 0.00000 0.07441 0.07410 1.58053 A36 1.84393 -0.00143 0.00000 -0.00127 -0.00147 1.84246 A37 1.93866 -0.00495 0.00000 -0.08041 -0.08105 1.85761 A38 1.86502 0.00003 0.00000 -0.00215 -0.00208 1.86294 A39 1.95018 -0.00010 0.00000 0.01950 0.02137 1.97154 A40 2.22355 0.00193 0.00000 0.01089 0.00777 2.23132 A41 1.86169 0.00164 0.00000 0.01352 0.01350 1.87519 A42 1.40993 0.00442 0.00000 0.06823 0.06780 1.47773 A43 1.88452 -0.00690 0.00000 -0.09438 -0.09592 1.78860 A44 1.87124 0.00075 0.00000 0.00198 0.00154 1.87278 A45 2.24708 0.00016 0.00000 -0.00033 -0.00374 2.24334 A46 2.00084 0.00107 0.00000 0.02894 0.03124 2.03209 A47 1.90720 -0.00029 0.00000 -0.00043 -0.00020 1.90700 A48 2.36343 0.00090 0.00000 0.00409 0.00396 2.36739 A49 2.01190 -0.00065 0.00000 -0.00334 -0.00349 2.00841 A50 1.87231 -0.00016 0.00000 0.00071 0.00071 1.87302 A51 1.26637 0.00503 0.00000 0.08871 0.08960 1.35597 D1 -2.97475 0.00153 0.00000 0.02251 0.02263 -2.95213 D2 0.06593 0.00047 0.00000 0.00494 0.00500 0.07093 D3 0.66612 -0.00368 0.00000 -0.02779 -0.02773 0.63839 D4 -2.57638 -0.00473 0.00000 -0.04535 -0.04535 -2.62173 D5 -1.12791 -0.00132 0.00000 -0.01309 -0.01306 -1.14097 D6 1.91277 -0.00238 0.00000 -0.03065 -0.03068 1.88209 D7 -0.63772 0.00348 0.00000 0.03624 0.03627 -0.60145 D8 1.44460 0.00320 0.00000 0.03705 0.03701 1.48162 D9 -2.81895 0.00295 0.00000 0.03525 0.03525 -2.78371 D10 2.97234 -0.00147 0.00000 -0.00997 -0.00992 2.96243 D11 -1.22852 -0.00175 0.00000 -0.00916 -0.00917 -1.23769 D12 0.79111 -0.00200 0.00000 -0.01096 -0.01094 0.78017 D13 1.16818 0.00067 0.00000 0.00543 0.00550 1.17368 D14 -3.03269 0.00039 0.00000 0.00625 0.00625 -3.02644 D15 -1.01306 0.00014 0.00000 0.00445 0.00448 -1.00857 D16 0.88233 0.00079 0.00000 0.00765 0.00761 0.88994 D17 -0.95603 -0.00103 0.00000 -0.01140 -0.01256 -0.96859 D18 -2.92897 -0.00367 0.00000 -0.06481 -0.06290 -2.99187 D19 3.03684 0.00058 0.00000 -0.00038 -0.00040 3.03644 D20 1.19848 -0.00123 0.00000 -0.01943 -0.02057 1.17790 D21 -0.77446 -0.00388 0.00000 -0.07284 -0.07091 -0.84538 D22 -1.21256 0.00044 0.00000 0.00368 0.00364 -1.20892 D23 -3.05092 -0.00138 0.00000 -0.01537 -0.01654 -3.06746 D24 1.25933 -0.00402 0.00000 -0.06878 -0.06688 1.19245 D25 2.98881 -0.00131 0.00000 -0.01443 -0.01453 2.97427 D26 -0.05507 -0.00021 0.00000 -0.00015 -0.00023 -0.05529 D27 -0.67217 0.00316 0.00000 0.02730 0.02718 -0.64500 D28 2.56714 0.00426 0.00000 0.04158 0.04148 2.60862 D29 1.20717 0.00100 0.00000 0.00985 0.00989 1.21706 D30 -1.83670 0.00209 0.00000 0.02413 0.02419 -1.81251 D31 2.82881 -0.00169 0.00000 -0.01082 -0.01067 2.81814 D32 -1.45071 -0.00231 0.00000 -0.01544 -0.01538 -1.46609 D33 0.64355 -0.00258 0.00000 -0.01648 -0.01642 0.62713 D34 -0.80405 0.00262 0.00000 0.02813 0.02813 -0.77591 D35 1.19962 0.00201 0.00000 0.02351 0.02342 1.22304 D36 -2.98930 0.00174 0.00000 0.02247 0.02238 -2.96692 D37 1.00704 0.00128 0.00000 0.02897 0.02900 1.03604 D38 3.01071 0.00066 0.00000 0.02436 0.02429 3.03499 D39 -1.17822 0.00039 0.00000 0.02332 0.02325 -1.15497 D40 0.71133 0.00125 0.00000 0.01249 0.01340 0.72473 D41 -1.14714 -0.00033 0.00000 -0.00557 -0.00540 -1.15254 D42 2.66424 0.00296 0.00000 0.05557 0.05332 2.71755 D43 -1.41723 0.00114 0.00000 0.01590 0.01694 -1.40029 D44 3.00748 -0.00044 0.00000 -0.00217 -0.00185 3.00563 D45 0.53567 0.00285 0.00000 0.05897 0.05686 0.59253 D46 2.81449 0.00115 0.00000 0.00926 0.01026 2.82475 D47 0.95601 -0.00042 0.00000 -0.00881 -0.00853 0.94748 D48 -1.51579 0.00287 0.00000 0.05234 0.05018 -1.46561 D49 0.00308 0.00004 0.00000 -0.00408 -0.00412 -0.00104 D50 -3.03929 0.00105 0.00000 0.01343 0.01348 -3.02580 D51 3.04833 -0.00102 0.00000 -0.01837 -0.01846 3.02986 D52 0.00596 -0.00001 0.00000 -0.00085 -0.00086 0.00510 D53 -0.54963 -0.00148 0.00000 -0.00794 -0.00807 -0.55770 D54 -2.56200 -0.00086 0.00000 -0.00581 -0.00594 -2.56795 D55 1.66695 -0.00032 0.00000 -0.00076 -0.00107 1.66588 D56 -0.00517 -0.00069 0.00000 -0.01348 -0.01360 -0.01877 D57 -2.05834 -0.00033 0.00000 -0.01662 -0.01665 -2.07499 D58 2.17752 0.00000 0.00000 -0.01316 -0.01323 2.16429 D59 -2.22125 -0.00155 0.00000 -0.01835 -0.01835 -2.23959 D60 2.00877 -0.00120 0.00000 -0.02149 -0.02139 1.98738 D61 -0.03855 -0.00086 0.00000 -0.01803 -0.01798 -0.05653 D62 2.05456 -0.00097 0.00000 -0.01257 -0.01269 2.04186 D63 0.00139 -0.00062 0.00000 -0.01571 -0.01574 -0.01435 D64 -2.04593 -0.00029 0.00000 -0.01225 -0.01232 -2.05825 D65 -0.40506 -0.00036 0.00000 0.00882 0.00844 -0.39662 D66 -1.91855 -0.00008 0.00000 -0.01282 -0.01298 -1.93153 D67 -0.08171 0.00013 0.00000 0.00788 0.00805 -0.07366 D68 2.42315 0.00295 0.00000 0.04237 0.04106 2.46421 D69 1.22469 0.00123 0.00000 -0.01048 -0.01034 1.21435 D70 3.06153 0.00144 0.00000 0.01022 0.01069 3.07222 D71 -0.71680 0.00426 0.00000 0.04471 0.04370 -0.67310 D72 0.08748 0.00014 0.00000 -0.01383 -0.01413 0.07334 D73 -3.05540 -0.00088 0.00000 -0.01564 -0.01617 -3.07157 D74 0.13910 0.00004 0.00000 0.00262 0.00248 0.14158 D75 1.62752 0.00549 0.00000 0.08088 0.08070 1.70822 D76 -2.14364 0.00930 0.00000 0.14385 0.14430 -1.99934 D77 -1.44678 -0.00577 0.00000 -0.07697 -0.07690 -1.52368 D78 0.04164 -0.00031 0.00000 0.00129 0.00131 0.04296 D79 2.55366 0.00350 0.00000 0.06426 0.06492 2.61858 D80 2.46354 -0.00800 0.00000 -0.12155 -0.12220 2.34135 D81 -2.33122 -0.00254 0.00000 -0.04329 -0.04398 -2.37521 D82 0.18080 0.00127 0.00000 0.01968 0.01962 0.20042 D83 2.34005 0.00263 0.00000 0.03820 0.03878 2.37882 D84 -1.60000 0.00504 0.00000 0.07686 0.07787 -1.52213 D85 1.83817 0.00332 0.00000 0.02303 0.02338 1.86155 D86 -1.34563 0.00189 0.00000 0.03312 0.03341 -1.31222 D87 0.01065 0.00044 0.00000 -0.00996 -0.01016 0.00049 D88 3.11004 -0.00099 0.00000 0.00013 -0.00014 3.10990 D89 -2.60132 -0.00241 0.00000 -0.05263 -0.05228 -2.65360 D90 0.49807 -0.00384 0.00000 -0.04254 -0.04225 0.45582 D91 -0.06178 -0.00035 0.00000 0.01478 0.01509 -0.04669 D92 3.11257 0.00072 0.00000 0.00677 0.00717 3.11974 Item Value Threshold Converged? Maximum Force 0.009304 0.000450 NO RMS Force 0.002314 0.000300 NO Maximum Displacement 0.253434 0.001800 NO RMS Displacement 0.039625 0.001200 NO Predicted change in Energy=-1.003327D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307497 1.354681 0.073149 2 6 0 -1.350860 -1.348648 0.217092 3 6 0 -0.997524 -0.641002 1.354558 4 6 0 -0.975409 0.768499 1.280183 5 1 0 -1.141143 2.429390 -0.105401 6 1 0 -1.232892 -2.443363 0.174806 7 1 0 -0.640283 -1.153429 2.259975 8 1 0 -0.596578 1.362096 2.124803 9 6 0 -2.413757 -0.785065 -0.666481 10 1 0 -2.404607 -1.224550 -1.694849 11 1 0 -3.396862 -1.109203 -0.218847 12 6 0 -2.377308 0.733912 -0.756195 13 1 0 -3.351825 1.142935 -0.364651 14 1 0 -2.290500 1.063116 -1.824122 15 6 0 1.353704 -1.044681 0.335270 16 6 0 0.539040 -0.831732 -0.907053 17 6 0 0.483215 0.545511 -1.119615 18 6 0 1.305865 1.192352 -0.056165 19 8 0 1.847735 0.196214 0.783720 20 1 0 0.682491 -1.623844 -1.654633 21 1 0 0.399957 1.085324 -2.065798 22 8 0 1.674524 -2.010968 1.014333 23 8 0 1.627686 2.340060 0.225369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.707506 0.000000 3 C 2.391828 1.385437 0.000000 4 C 1.382326 2.398632 1.411635 0.000000 5 H 1.102067 3.797571 3.402853 2.169301 0.000000 6 H 3.800137 1.101865 2.166961 3.406496 4.881665 7 H 3.393818 2.171727 1.099993 2.183142 4.322320 8 H 2.171346 3.399475 2.183217 1.099660 2.531694 9 C 2.519798 1.492675 2.472058 2.876093 3.502439 10 H 3.313895 2.186619 3.408708 3.855602 4.180187 11 H 3.243676 2.105588 2.907170 3.411201 4.197949 12 C 1.489181 2.517526 2.872189 2.472520 2.196880 13 H 2.101376 3.248118 3.417724 2.914281 2.570854 14 H 2.156604 3.296374 3.831424 3.384225 2.478252 15 C 3.592720 2.724156 2.594258 3.099233 4.299723 16 C 3.025045 2.258899 2.740856 3.104561 3.755073 17 C 2.298715 2.956088 3.118001 2.817151 2.686293 18 C 2.621589 3.686399 3.264494 2.677627 2.742359 19 O 3.435469 3.597037 3.020312 2.923034 3.835492 20 H 3.977046 2.777338 3.583805 4.133411 4.706853 21 H 2.750099 3.768444 4.078233 3.631473 2.832783 22 O 4.594113 3.198001 3.021986 3.849449 5.375738 23 O 3.099909 4.741136 4.129591 3.218468 2.789946 6 7 8 9 10 6 H 0.000000 7 H 2.522508 0.000000 8 H 4.323067 2.519534 0.000000 9 C 2.202762 3.441664 3.962791 0.000000 10 H 2.520720 4.331112 4.954740 1.118378 0.000000 11 H 2.572492 3.707458 4.409264 1.127802 1.782261 12 C 3.503074 3.959368 3.444671 1.522061 2.171955 13 H 4.200288 4.417511 3.719784 2.165238 2.876044 14 H 4.172486 4.931140 4.307293 2.184284 2.294154 15 C 2.944918 2.773499 3.577513 3.907002 4.275352 16 C 2.628216 3.394755 3.910839 2.962948 3.072456 17 C 3.681565 3.945919 3.515538 3.219971 3.435626 18 C 4.440389 3.828144 2.899089 4.256554 4.721684 19 O 4.102245 3.192350 3.021994 4.607202 5.122918 20 H 2.772571 4.158747 4.983572 3.356598 3.113074 21 H 4.487554 4.980605 4.316343 3.656970 3.652219 22 O 3.056933 2.765018 4.215283 4.587158 4.959580 23 O 5.573742 4.635490 3.084089 5.186046 5.714286 11 12 13 14 15 11 H 0.000000 12 C 2.173777 0.000000 13 H 2.257302 1.127071 0.000000 14 H 2.918889 1.120883 1.806333 0.000000 15 C 4.783209 4.274943 5.236177 4.731385 0.000000 16 C 4.005239 3.313470 4.396855 3.526721 1.500797 17 C 4.313289 2.889664 3.954038 2.908219 2.324468 18 C 5.238249 3.777031 4.668155 4.009515 2.271525 19 O 5.496822 4.528957 5.408370 4.967631 1.408899 20 H 4.355165 3.965927 5.059133 4.010880 2.178456 21 H 4.758467 3.090590 4.119840 2.701381 3.348385 22 O 5.296496 5.204467 6.092034 5.764394 1.223831 23 O 6.110714 4.425285 5.155265 4.602519 3.397590 16 17 18 19 20 16 C 0.000000 17 C 1.394668 0.000000 18 C 2.325714 1.492006 0.000000 19 O 2.372356 2.367828 1.411142 0.000000 20 H 1.098588 2.243225 3.297674 3.258216 0.000000 21 H 2.244357 1.092517 2.206977 3.317580 2.754719 22 O 2.524213 3.536741 3.397519 2.225946 2.873565 23 O 3.539463 2.517777 1.224771 2.226265 4.487799 21 22 23 21 H 0.000000 22 O 4.549589 0.000000 23 O 2.886369 4.422228 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 -1.150616 -1.328148 -0.409529 2 6 0 -1.298695 1.359798 -0.120373 3 6 0 -0.699715 0.859453 -1.265062 4 6 0 -0.622862 -0.541921 -1.416579 5 1 0 -0.968803 -2.414650 -0.377791 6 1 0 -1.245062 2.433635 0.120675 7 1 0 -0.201416 1.522695 -1.987414 8 1 0 -0.060571 -0.978666 -2.254634 9 6 0 -2.482023 0.638038 0.433591 10 1 0 -2.691578 0.898464 1.500846 11 1 0 -3.375991 1.016375 -0.140535 12 6 0 -2.388664 -0.873579 0.282038 13 1 0 -3.248846 -1.227150 -0.354645 14 1 0 -2.491813 -1.376146 1.278615 15 6 0 1.390091 1.125182 0.248964 16 6 0 0.364148 0.692842 1.255400 17 6 0 0.336554 -0.701271 1.227371 18 6 0 1.378422 -1.146300 0.256525 19 8 0 2.021339 -0.014238 -0.287917 20 1 0 0.322635 1.350274 2.134578 21 1 0 0.100376 -1.393789 2.038685 22 8 0 1.787001 2.197097 -0.188329 23 8 0 1.804313 -2.224809 -0.137810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2495432 0.9101347 0.6858602 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7772603898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001018 0.004613 0.003690 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6411783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8833968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1486 201. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 784. Iteration 1 A^-1*A deviation from orthogonality is 4.23D-13 for 1445 1429. Error on total polarization charges = -0.00027 SCF Done: E(RAM1) = -0.465132123942E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8022816. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.02D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.87D-02 Max=3.83D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.27D-03 Max=1.21D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.54D-03 Max=1.88D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.92D-04 Max=2.24D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.27D-05 Max=3.06D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.01D-06 Max=1.05D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.23D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.32D-07 Max=3.40D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=4.26D-08 Max=3.66D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.41D-09 Max=3.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 139.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013539982 0.005167823 0.002628819 2 6 -0.014232291 -0.005589791 0.002420251 3 6 -0.001496015 0.001199194 -0.000732288 4 6 -0.000701242 -0.001683278 -0.001069343 5 1 0.003254157 -0.000297356 -0.000250332 6 1 0.003081714 0.000135263 -0.000998630 7 1 0.002877229 0.000151819 -0.000821887 8 1 0.002973057 -0.000366971 -0.000839122 9 6 0.004982064 0.001983246 -0.002625516 10 1 0.004880536 -0.001839158 -0.000982645 11 1 -0.000078216 0.000416695 0.000945568 12 6 0.004337847 -0.001746652 -0.002808387 13 1 -0.000566137 0.000651664 -0.001252093 14 1 0.000999262 -0.000474728 -0.000280230 15 6 -0.002079744 -0.000198212 -0.000686994 16 6 0.019782544 0.003212639 0.004773663 17 6 0.017038158 -0.000078050 0.004144080 18 6 -0.001726587 0.000482074 -0.001106724 19 8 -0.000662900 0.000308151 0.001163218 20 1 -0.020230721 0.000456403 -0.000746737 21 1 -0.013631674 -0.001322794 0.000331436 22 8 0.003201122 -0.001100041 -0.000804945 23 8 0.001537818 0.000532062 -0.000401159 ------------------------------------------------------------------- Cartesian Forces: Max 0.020230721 RMS 0.005328622 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007091568 RMS 0.001710354 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04193 0.00054 0.00158 0.00551 0.00941 Eigenvalues --- 0.01022 0.01146 0.01243 0.01332 0.01584 Eigenvalues --- 0.01769 0.01970 0.02278 0.02528 0.02652 Eigenvalues --- 0.02706 0.03079 0.03182 0.03485 0.03503 Eigenvalues --- 0.03779 0.03830 0.04056 0.04483 0.04814 Eigenvalues --- 0.05312 0.05747 0.06369 0.07736 0.08404 Eigenvalues --- 0.08607 0.10298 0.11039 0.11098 0.11466 Eigenvalues --- 0.12306 0.13954 0.15904 0.16385 0.25369 Eigenvalues --- 0.29651 0.30386 0.30763 0.31803 0.32012 Eigenvalues --- 0.33839 0.34668 0.35028 0.35163 0.35779 Eigenvalues --- 0.36209 0.37208 0.37273 0.37920 0.39379 Eigenvalues --- 0.40105 0.41880 0.48838 0.54997 0.61511 Eigenvalues --- 0.67635 1.14490 1.159861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D83 R15 1 0.54925 0.54287 -0.16475 -0.13680 0.12626 D75 D28 D27 D79 D33 1 -0.12468 0.12125 0.11972 0.11711 -0.11651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06076 -0.09736 0.00550 -0.04193 2 R2 -0.00414 -0.00074 -0.00054 0.00054 3 R3 0.03411 -0.00524 -0.00175 0.00158 4 R4 -0.46927 0.54925 -0.01043 0.00551 5 R5 0.05666 -0.10234 -0.00192 0.00941 6 R6 -0.00404 -0.00099 0.00087 0.01022 7 R7 0.03288 -0.01283 0.00011 0.01146 8 R8 -0.47821 0.54287 0.00648 0.01243 9 R9 -0.05327 0.10754 0.00663 0.01332 10 R10 -0.00639 -0.00102 0.01040 0.01584 11 R11 -0.00624 -0.00108 0.00364 0.01769 12 R12 -0.01494 0.00105 0.00221 0.01970 13 R13 -0.01580 0.00088 0.00216 0.02278 14 R14 0.02981 0.00355 -0.00553 0.02528 15 R15 -0.27532 0.12626 0.00338 0.02652 16 R16 -0.01520 0.00044 0.00459 0.02706 17 R17 -0.01136 -0.00061 0.00263 0.03079 18 R18 0.00900 0.00730 0.00036 0.03182 19 R19 0.00076 0.00391 -0.00116 0.03485 20 R20 -0.01208 -0.00598 0.00378 0.03503 21 R21 0.06478 -0.11289 0.00033 0.03779 22 R22 0.00301 -0.00416 0.00076 0.03830 23 R23 0.00967 0.01466 -0.00208 0.04056 24 R24 0.00206 0.00123 -0.00038 0.04483 25 R25 -0.00239 0.00171 -0.00030 0.04814 26 R26 -0.01252 -0.00717 -0.00227 0.05312 27 A1 -0.03829 0.01300 0.00079 0.05747 28 A2 -0.02021 0.03807 0.00024 0.06369 29 A3 0.02475 -0.03841 0.00001 0.07736 30 A4 -0.00456 -0.00362 0.00074 0.08404 31 A5 0.05458 -0.01480 0.00127 0.08607 32 A6 0.06834 -0.05710 -0.00339 0.10298 33 A7 -0.03078 0.01123 -0.00242 0.11039 34 A8 -0.02449 0.04402 -0.00119 0.11098 35 A9 0.04169 -0.03233 0.00099 0.11466 36 A10 -0.00724 0.00286 -0.00062 0.12306 37 A11 0.04843 -0.03279 -0.00036 0.13954 38 A12 0.04473 -0.06161 0.00022 0.15904 39 A13 -0.01855 0.01371 0.00069 0.16385 40 A14 0.00113 0.02214 -0.00155 0.25369 41 A15 0.01962 -0.03576 0.00092 0.29651 42 A16 -0.01438 0.01170 0.00029 0.30386 43 A17 -0.00008 0.02244 0.00026 0.30763 44 A18 0.01742 -0.03430 0.00008 0.31803 45 A19 -0.01103 -0.00778 0.00010 0.32012 46 A20 0.00489 -0.01597 0.00029 0.33839 47 A21 -0.01410 0.01597 0.00010 0.34668 48 A22 0.01256 0.01140 0.00043 0.35028 49 A23 0.00134 0.00830 -0.00006 0.35163 50 A24 0.00938 -0.01375 0.00017 0.35779 51 A25 -0.02373 0.08153 0.00008 0.36209 52 A26 -0.03635 0.01366 -0.00020 0.37208 53 A27 0.01801 -0.01098 -0.00049 0.37273 54 A28 0.00050 0.00145 -0.00007 0.37920 55 A29 0.00916 -0.01321 -0.00041 0.39379 56 A30 0.01309 0.00656 -0.00076 0.40105 57 A31 -0.00219 0.00063 -0.00059 0.41880 58 A32 -0.00235 -0.01523 -0.00016 0.48838 59 A33 -0.02676 0.00545 0.00044 0.54997 60 A34 0.02911 0.00979 -0.00087 0.61511 61 A35 0.08385 -0.09849 0.00131 0.67635 62 A36 0.01983 -0.02171 -0.00002 1.14490 63 A37 0.03662 -0.02954 0.00171 1.15986 64 A38 -0.01045 0.01920 0.000001000.00000 65 A39 0.00493 0.04002 0.000001000.00000 66 A40 -0.07488 0.03435 0.000001000.00000 67 A41 0.01652 -0.01032 0.000001000.00000 68 A42 0.10062 -0.11449 0.000001000.00000 69 A43 0.05946 -0.01837 0.000001000.00000 70 A44 -0.00208 0.01768 0.000001000.00000 71 A45 -0.08864 0.03380 0.000001000.00000 72 A46 0.00860 0.01628 0.000001000.00000 73 A47 -0.00738 -0.01638 0.000001000.00000 74 A48 -0.02471 0.00316 0.000001000.00000 75 A49 0.03228 0.01259 0.000001000.00000 76 A50 0.02346 -0.00788 0.000001000.00000 77 A51 0.02585 0.01234 0.000001000.00000 78 D1 -0.04718 0.00728 0.000001000.00000 79 D2 -0.01757 0.00345 0.000001000.00000 80 D3 0.11361 -0.11220 0.000001000.00000 81 D4 0.14322 -0.11603 0.000001000.00000 82 D5 0.02419 -0.03208 0.000001000.00000 83 D6 0.05380 -0.03591 0.000001000.00000 84 D7 -0.12068 0.10283 0.000001000.00000 85 D8 -0.11836 0.08711 0.000001000.00000 86 D9 -0.11068 0.08247 0.000001000.00000 87 D10 0.03876 -0.01291 0.000001000.00000 88 D11 0.04108 -0.02864 0.000001000.00000 89 D12 0.04876 -0.03328 0.000001000.00000 90 D13 -0.05651 0.03364 0.000001000.00000 91 D14 -0.05419 0.01792 0.000001000.00000 92 D15 -0.04651 0.01328 0.000001000.00000 93 D16 0.03420 -0.00483 0.000001000.00000 94 D17 0.00627 0.01094 0.000001000.00000 95 D18 -0.02296 0.01731 0.000001000.00000 96 D19 0.01333 -0.00428 0.000001000.00000 97 D20 -0.01460 0.01149 0.000001000.00000 98 D21 -0.04383 0.01786 0.000001000.00000 99 D22 0.03545 -0.02390 0.000001000.00000 100 D23 0.00752 -0.00813 0.000001000.00000 101 D24 -0.02171 -0.00175 0.000001000.00000 102 D25 0.03533 -0.01672 0.000001000.00000 103 D26 0.01165 -0.01519 0.000001000.00000 104 D27 -0.11224 0.11972 0.000001000.00000 105 D28 -0.13592 0.12125 0.000001000.00000 106 D29 -0.04177 0.03988 0.000001000.00000 107 D30 -0.06545 0.04141 0.000001000.00000 108 D31 0.07061 -0.09841 0.000001000.00000 109 D32 0.08297 -0.09825 0.000001000.00000 110 D33 0.08959 -0.11651 0.000001000.00000 111 D34 -0.07521 0.03229 0.000001000.00000 112 D35 -0.06285 0.03245 0.000001000.00000 113 D36 -0.05622 0.01419 0.000001000.00000 114 D37 0.00270 -0.03816 0.000001000.00000 115 D38 0.01507 -0.03800 0.000001000.00000 116 D39 0.02169 -0.05626 0.000001000.00000 117 D40 0.04984 -0.02646 0.000001000.00000 118 D41 0.03403 -0.01527 0.000001000.00000 119 D42 0.08775 -0.02085 0.000001000.00000 120 D43 0.06531 -0.02635 0.000001000.00000 121 D44 0.04950 -0.01516 0.000001000.00000 122 D45 0.10322 -0.02074 0.000001000.00000 123 D46 0.04656 -0.00362 0.000001000.00000 124 D47 0.03075 0.00757 0.000001000.00000 125 D48 0.08447 0.00199 0.000001000.00000 126 D49 0.01118 -0.00347 0.000001000.00000 127 D50 -0.01680 -0.00367 0.000001000.00000 128 D51 0.03338 -0.00117 0.000001000.00000 129 D52 0.00540 -0.00136 0.000001000.00000 130 D53 0.03406 -0.04646 0.000001000.00000 131 D54 0.02623 -0.03030 0.000001000.00000 132 D55 0.00778 -0.02447 0.000001000.00000 133 D56 0.02190 0.00893 0.000001000.00000 134 D57 0.01549 0.02319 0.000001000.00000 135 D58 0.00520 0.02653 0.000001000.00000 136 D59 0.04652 0.00018 0.000001000.00000 137 D60 0.04011 0.01444 0.000001000.00000 138 D61 0.02982 0.01779 0.000001000.00000 139 D62 0.02552 -0.01039 0.000001000.00000 140 D63 0.01912 0.00388 0.000001000.00000 141 D64 0.00882 0.00722 0.000001000.00000 142 D65 0.09727 -0.04764 0.000001000.00000 143 D66 -0.03185 0.03563 0.000001000.00000 144 D67 0.01446 -0.01642 0.000001000.00000 145 D68 -0.11038 0.10627 0.000001000.00000 146 D69 -0.03124 0.03323 0.000001000.00000 147 D70 0.01507 -0.01882 0.000001000.00000 148 D71 -0.10977 0.10387 0.000001000.00000 149 D72 -0.01338 0.04263 0.000001000.00000 150 D73 -0.01399 0.04449 0.000001000.00000 151 D74 -0.02763 -0.00186 0.000001000.00000 152 D75 0.08683 -0.12468 0.000001000.00000 153 D76 -0.06066 0.00866 0.000001000.00000 154 D77 -0.12222 0.10660 0.000001000.00000 155 D78 -0.00776 -0.01623 0.000001000.00000 156 D79 -0.15525 0.11711 0.000001000.00000 157 D80 -0.01557 -0.04192 0.000001000.00000 158 D81 0.09889 -0.16475 0.000001000.00000 159 D82 -0.04860 -0.03141 0.000001000.00000 160 D83 0.11150 -0.13680 0.000001000.00000 161 D84 -0.00810 0.01222 0.000001000.00000 162 D85 0.04626 -0.00051 0.000001000.00000 163 D86 0.05496 -0.02708 0.000001000.00000 164 D87 -0.00095 0.04441 0.000001000.00000 165 D88 0.00774 0.01783 0.000001000.00000 166 D89 0.16183 -0.07685 0.000001000.00000 167 D90 0.17052 -0.10343 0.000001000.00000 168 D91 0.00921 -0.05408 0.000001000.00000 169 D92 0.00350 -0.03351 0.000001000.00000 RFO step: Lambda0=7.093425937D-04 Lambda=-1.52220945D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.03520446 RMS(Int)= 0.00208057 Iteration 2 RMS(Cart)= 0.00224941 RMS(Int)= 0.00049024 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00049024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61222 0.00025 0.00000 0.00535 0.00511 2.61732 R2 2.08260 0.00024 0.00000 0.00015 0.00015 2.08276 R3 2.81414 -0.00036 0.00000 -0.00182 -0.00174 2.81240 R4 4.34394 0.00149 0.00000 -0.07449 -0.07432 4.26962 R5 2.61810 0.00049 0.00000 0.00500 0.00483 2.62293 R6 2.08222 0.00023 0.00000 0.00013 0.00013 2.08236 R7 2.82075 -0.00070 0.00000 -0.00266 -0.00271 2.81804 R8 4.26870 0.00441 0.00000 -0.04969 -0.04928 4.21942 R9 2.66760 0.00131 0.00000 -0.00697 -0.00741 2.66020 R10 2.07869 0.00019 0.00000 0.00051 0.00051 2.07920 R11 2.07806 0.00018 0.00000 0.00068 0.00068 2.07874 R12 2.11343 0.00032 0.00000 0.00157 0.00114 2.11457 R13 2.13124 0.00032 0.00000 0.00117 0.00117 2.13241 R14 2.87628 -0.00034 0.00000 -0.00076 -0.00073 2.87555 R15 5.88286 -0.00703 0.00000 -0.22460 -0.22486 5.65800 R16 2.12986 0.00029 0.00000 0.00062 0.00062 2.13048 R17 2.11816 0.00021 0.00000 0.00091 0.00091 2.11907 R18 2.83610 -0.00021 0.00000 -0.00569 -0.00566 2.83044 R19 2.66243 0.00054 0.00000 0.00123 0.00112 2.66355 R20 2.31271 0.00126 0.00000 0.00027 0.00027 2.31297 R21 2.63554 -0.00029 0.00000 0.00747 0.00802 2.64356 R22 2.07603 -0.00018 0.00000 -0.00386 -0.00346 2.07257 R23 2.81948 -0.00061 0.00000 -0.00700 -0.00695 2.81253 R24 2.06456 0.00010 0.00000 -0.00054 -0.00054 2.06402 R25 2.66667 0.00039 0.00000 0.00095 0.00084 2.66751 R26 2.31448 0.00081 0.00000 0.00011 0.00011 2.31460 A1 2.11616 0.00034 0.00000 -0.00053 -0.00092 2.11524 A2 2.07385 0.00070 0.00000 0.00866 0.00851 2.08236 A3 1.68773 -0.00127 0.00000 -0.01442 -0.01432 1.67341 A4 2.00944 0.00031 0.00000 0.00566 0.00559 2.01503 A5 1.71289 -0.00096 0.00000 -0.00828 -0.00834 1.70455 A6 1.69504 -0.00088 0.00000 -0.00901 -0.00888 1.68615 A7 2.10792 0.00038 0.00000 0.00163 0.00132 2.10924 A8 2.06547 0.00055 0.00000 0.00577 0.00558 2.07105 A9 1.64920 -0.00149 0.00000 -0.02132 -0.02119 1.62801 A10 2.01378 0.00033 0.00000 0.00507 0.00509 2.01887 A11 1.68976 -0.00055 0.00000 -0.00030 -0.00039 1.68937 A12 1.78726 -0.00069 0.00000 -0.00523 -0.00509 1.78216 A13 2.06093 0.00022 0.00000 0.00211 0.00215 2.06307 A14 2.11843 -0.00004 0.00000 -0.00348 -0.00353 2.11490 A15 2.09835 -0.00025 0.00000 0.00004 -0.00001 2.09834 A16 2.05517 -0.00001 0.00000 0.00349 0.00343 2.05860 A17 2.12296 0.00007 0.00000 -0.00449 -0.00451 2.11845 A18 2.09892 -0.00015 0.00000 -0.00068 -0.00071 2.09821 A19 1.97154 0.00003 0.00000 -0.00252 -0.00282 1.96872 A20 1.85173 -0.00025 0.00000 0.00063 0.00070 1.85243 A21 1.97647 0.00050 0.00000 0.00359 0.00353 1.98000 A22 1.83294 -0.00023 0.00000 -0.00128 -0.00127 1.83167 A23 1.91535 0.00011 0.00000 0.00199 0.00227 1.91762 A24 1.90826 -0.00025 0.00000 -0.00296 -0.00295 1.90531 A25 1.61745 0.00018 0.00000 -0.00461 -0.00569 1.61176 A26 1.98273 0.00061 0.00000 0.00144 0.00119 1.98393 A27 1.85084 -0.00026 0.00000 0.00370 0.00376 1.85461 A28 1.93108 0.00001 0.00000 -0.00193 -0.00185 1.92923 A29 1.89757 -0.00026 0.00000 -0.00090 -0.00086 1.89671 A30 1.92956 -0.00012 0.00000 -0.00033 -0.00022 1.92934 A31 1.86645 -0.00002 0.00000 -0.00203 -0.00206 1.86439 A32 1.90588 -0.00027 0.00000 0.00047 0.00055 1.90643 A33 2.36547 0.00067 0.00000 0.00245 0.00241 2.36787 A34 2.01183 -0.00041 0.00000 -0.00293 -0.00297 2.00886 A35 1.58053 0.00406 0.00000 0.06392 0.06353 1.64407 A36 1.84246 -0.00076 0.00000 0.00314 0.00293 1.84539 A37 1.85761 -0.00397 0.00000 -0.07831 -0.07876 1.77885 A38 1.86294 0.00008 0.00000 -0.00135 -0.00146 1.86148 A39 1.97154 0.00040 0.00000 0.02343 0.02491 1.99645 A40 2.23132 0.00090 0.00000 0.00321 0.00080 2.23212 A41 1.87519 0.00094 0.00000 0.00631 0.00634 1.88152 A42 1.47773 0.00329 0.00000 0.05890 0.05846 1.53619 A43 1.78860 -0.00517 0.00000 -0.08024 -0.08138 1.70722 A44 1.87278 0.00042 0.00000 0.00146 0.00128 1.87406 A45 2.24334 -0.00015 0.00000 -0.00493 -0.00738 2.23596 A46 2.03209 0.00112 0.00000 0.02736 0.02886 2.06095 A47 1.90700 -0.00026 0.00000 -0.00086 -0.00075 1.90625 A48 2.36739 0.00049 0.00000 0.00304 0.00297 2.37036 A49 2.00841 -0.00024 0.00000 -0.00196 -0.00204 2.00638 A50 1.87302 0.00004 0.00000 0.00140 0.00137 1.87439 A51 1.35597 0.00416 0.00000 0.08754 0.08854 1.44451 D1 -2.95213 0.00109 0.00000 0.01509 0.01508 -2.93705 D2 0.07093 0.00022 0.00000 -0.00107 -0.00108 0.06985 D3 0.63839 -0.00241 0.00000 -0.02134 -0.02131 0.61709 D4 -2.62173 -0.00328 0.00000 -0.03750 -0.03747 -2.65920 D5 -1.14097 -0.00080 0.00000 -0.00442 -0.00443 -1.14539 D6 1.88209 -0.00167 0.00000 -0.02058 -0.02059 1.86151 D7 -0.60145 0.00242 0.00000 0.03076 0.03079 -0.57066 D8 1.48162 0.00227 0.00000 0.03293 0.03292 1.51454 D9 -2.78371 0.00211 0.00000 0.03163 0.03165 -2.75205 D10 2.96243 -0.00087 0.00000 -0.00188 -0.00188 2.96055 D11 -1.23769 -0.00101 0.00000 0.00029 0.00025 -1.23744 D12 0.78017 -0.00118 0.00000 -0.00101 -0.00102 0.77916 D13 1.17368 0.00058 0.00000 0.01073 0.01081 1.18449 D14 -3.02644 0.00044 0.00000 0.01291 0.01294 -3.01350 D15 -1.00857 0.00027 0.00000 0.01160 0.01167 -0.99691 D16 0.88994 0.00049 0.00000 0.00224 0.00226 0.89220 D17 -0.96859 -0.00094 0.00000 -0.01693 -0.01756 -0.98615 D18 -2.99187 -0.00272 0.00000 -0.05647 -0.05517 -3.04704 D19 3.03644 0.00030 0.00000 -0.00380 -0.00391 3.03252 D20 1.17790 -0.00112 0.00000 -0.02297 -0.02373 1.15417 D21 -0.84538 -0.00291 0.00000 -0.06251 -0.06134 -0.90672 D22 -1.20892 0.00022 0.00000 -0.00172 -0.00179 -1.21071 D23 -3.06746 -0.00120 0.00000 -0.02089 -0.02161 -3.08906 D24 1.19245 -0.00299 0.00000 -0.06043 -0.05922 1.13323 D25 2.97427 -0.00088 0.00000 -0.00902 -0.00900 2.96528 D26 -0.05529 -0.00005 0.00000 0.00446 0.00446 -0.05084 D27 -0.64500 0.00216 0.00000 0.02143 0.02138 -0.62362 D28 2.60862 0.00299 0.00000 0.03491 0.03483 2.64345 D29 1.21706 0.00062 0.00000 0.00425 0.00434 1.22140 D30 -1.81251 0.00145 0.00000 0.01773 0.01779 -1.79472 D31 2.81814 -0.00104 0.00000 -0.00655 -0.00640 2.81174 D32 -1.46609 -0.00144 0.00000 -0.00899 -0.00895 -1.47504 D33 0.62713 -0.00163 0.00000 -0.01014 -0.01009 0.61704 D34 -0.77591 0.00185 0.00000 0.02134 0.02140 -0.75451 D35 1.22304 0.00144 0.00000 0.01890 0.01885 1.24189 D36 -2.96692 0.00125 0.00000 0.01775 0.01772 -2.94921 D37 1.03604 0.00095 0.00000 0.01990 0.01991 1.05594 D38 3.03499 0.00055 0.00000 0.01746 0.01736 3.05235 D39 -1.15497 0.00036 0.00000 0.01631 0.01622 -1.13875 D40 0.72473 0.00096 0.00000 0.01469 0.01543 0.74016 D41 -1.15254 -0.00025 0.00000 -0.00308 -0.00303 -1.15557 D42 2.71755 0.00214 0.00000 0.04908 0.04749 2.76505 D43 -1.40029 0.00095 0.00000 0.01711 0.01800 -1.38229 D44 3.00563 -0.00026 0.00000 -0.00066 -0.00046 3.00517 D45 0.59253 0.00213 0.00000 0.05150 0.05007 0.64260 D46 2.82475 0.00094 0.00000 0.01317 0.01404 2.83879 D47 0.94748 -0.00027 0.00000 -0.00459 -0.00442 0.94306 D48 -1.46561 0.00212 0.00000 0.04756 0.04610 -1.41951 D49 -0.00104 -0.00006 0.00000 -0.00458 -0.00462 -0.00566 D50 -3.02580 0.00079 0.00000 0.01162 0.01162 -3.01418 D51 3.02986 -0.00087 0.00000 -0.01814 -0.01817 3.01169 D52 0.00510 -0.00003 0.00000 -0.00194 -0.00193 0.00317 D53 -0.55770 -0.00104 0.00000 -0.00651 -0.00664 -0.56434 D54 -2.56795 -0.00062 0.00000 -0.00526 -0.00533 -2.57327 D55 1.66588 -0.00025 0.00000 -0.00207 -0.00229 1.66359 D56 -0.01877 -0.00057 0.00000 -0.01421 -0.01431 -0.03308 D57 -2.07499 -0.00044 0.00000 -0.01912 -0.01917 -2.09416 D58 2.16429 -0.00019 0.00000 -0.01594 -0.01604 2.14826 D59 -2.23959 -0.00109 0.00000 -0.01524 -0.01514 -2.25473 D60 1.98738 -0.00096 0.00000 -0.02015 -0.02000 1.96738 D61 -0.05653 -0.00071 0.00000 -0.01697 -0.01687 -0.07339 D62 2.04186 -0.00074 0.00000 -0.01316 -0.01322 2.02864 D63 -0.01435 -0.00061 0.00000 -0.01807 -0.01809 -0.03244 D64 -2.05825 -0.00036 0.00000 -0.01489 -0.01495 -2.07320 D65 -0.39662 -0.00022 0.00000 0.00447 0.00386 -0.39276 D66 -1.93153 -0.00030 0.00000 -0.01314 -0.01330 -1.94484 D67 -0.07366 0.00020 0.00000 0.01024 0.01034 -0.06332 D68 2.46421 0.00217 0.00000 0.04052 0.03961 2.50383 D69 1.21435 0.00055 0.00000 -0.01061 -0.01055 1.20380 D70 3.07222 0.00104 0.00000 0.01277 0.01310 3.08531 D71 -0.67310 0.00301 0.00000 0.04305 0.04237 -0.63073 D72 0.07334 -0.00012 0.00000 -0.01544 -0.01565 0.05770 D73 -3.07157 -0.00077 0.00000 -0.01739 -0.01776 -3.08933 D74 0.14158 0.00000 0.00000 0.00262 0.00256 0.14415 D75 1.70822 0.00403 0.00000 0.06942 0.06918 1.77740 D76 -1.99934 0.00709 0.00000 0.12443 0.12439 -1.87495 D77 -1.52368 -0.00420 0.00000 -0.06758 -0.06737 -1.59105 D78 0.04296 -0.00018 0.00000 -0.00078 -0.00075 0.04220 D79 2.61858 0.00289 0.00000 0.05423 0.05446 2.67304 D80 2.34135 -0.00625 0.00000 -0.11292 -0.11299 2.22836 D81 -2.37521 -0.00223 0.00000 -0.04611 -0.04637 -2.42158 D82 0.20042 0.00084 0.00000 0.00890 0.00884 0.20926 D83 2.37882 0.00195 0.00000 0.03435 0.03482 2.41364 D84 -1.52213 0.00402 0.00000 0.07327 0.07384 -1.44830 D85 1.86155 0.00209 0.00000 0.01536 0.01573 1.87728 D86 -1.31222 0.00140 0.00000 0.02442 0.02478 -1.28744 D87 0.00049 0.00013 0.00000 -0.00876 -0.00891 -0.00843 D88 3.10990 -0.00056 0.00000 0.00031 0.00013 3.11004 D89 -2.65360 -0.00207 0.00000 -0.04538 -0.04532 -2.69892 D90 0.45582 -0.00276 0.00000 -0.03631 -0.03628 0.41954 D91 -0.04669 0.00000 0.00000 0.01506 0.01528 -0.03140 D92 3.11974 0.00051 0.00000 0.00797 0.00823 3.12797 Item Value Threshold Converged? Maximum Force 0.007092 0.000450 NO RMS Force 0.001710 0.000300 NO Maximum Displacement 0.221113 0.001800 NO RMS Displacement 0.035748 0.001200 NO Predicted change in Energy=-7.175466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318834 1.354556 0.075213 2 6 0 -1.366002 -1.354152 0.218177 3 6 0 -1.008799 -0.643439 1.355641 4 6 0 -0.987726 0.762223 1.282612 5 1 0 -1.138668 2.427206 -0.102801 6 1 0 -1.239616 -2.447856 0.172323 7 1 0 -0.636231 -1.157015 2.254536 8 1 0 -0.595879 1.354447 2.122717 9 6 0 -2.411228 -0.786320 -0.681195 10 1 0 -2.391044 -1.234238 -1.706420 11 1 0 -3.403822 -1.100322 -0.245883 12 6 0 -2.366322 0.731550 -0.778925 13 1 0 -3.352273 1.145579 -0.421838 14 1 0 -2.246523 1.053762 -1.846296 15 6 0 1.392001 -1.041285 0.336820 16 6 0 0.516770 -0.825297 -0.859311 17 6 0 0.458386 0.556558 -1.069124 18 6 0 1.335692 1.197977 -0.052248 19 8 0 1.905037 0.199132 0.766733 20 1 0 0.576740 -1.619197 -1.613636 21 1 0 0.282949 1.089272 -2.006359 22 8 0 1.753003 -2.008455 0.994368 23 8 0 1.679561 2.342921 0.214342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712888 0.000000 3 C 2.393241 1.387996 0.000000 4 C 1.385028 2.398991 1.407716 0.000000 5 H 1.102147 3.801760 3.401879 2.171249 0.000000 6 H 3.804476 1.101936 2.170124 3.405994 4.883862 7 H 3.394611 2.172139 1.100263 2.179830 4.319273 8 H 2.171390 3.399540 2.179554 1.100023 2.529498 9 C 2.519688 1.491242 2.477081 2.877652 3.504383 10 H 3.320498 2.183842 3.411139 3.858688 4.188820 11 H 3.236773 2.105348 2.917149 3.412168 4.194621 12 C 1.488261 2.518929 2.879208 2.480202 2.199893 13 H 2.103713 3.256309 3.442658 2.939931 2.577674 14 H 2.154827 3.291720 3.829472 3.385208 2.480618 15 C 3.627274 2.778227 2.638203 3.132134 4.316014 16 C 2.999089 2.232823 2.695634 3.061301 3.727138 17 C 2.259385 2.938767 3.077679 2.768429 2.642667 18 C 2.662193 3.726344 3.296908 2.714775 2.763334 19 O 3.493787 3.662417 3.089851 2.991869 3.870987 20 H 3.910067 2.683289 3.504661 4.062877 4.647433 21 H 2.639891 3.692956 3.996742 3.541032 2.726645 22 O 4.646598 3.280057 3.101828 3.907856 5.407461 23 O 3.160157 4.789970 4.177103 3.279364 2.837269 6 7 8 9 10 6 H 0.000000 7 H 2.523084 0.000000 8 H 4.321567 2.515242 0.000000 9 C 2.204965 3.450587 3.967405 0.000000 10 H 2.515617 4.332956 4.958447 1.118983 0.000000 11 H 2.583511 3.730264 4.418223 1.128422 1.782363 12 C 3.504705 3.970110 3.455719 1.521675 2.173748 13 H 4.210596 4.454414 3.757139 2.164501 2.870129 14 H 4.165335 4.929239 4.309072 2.184145 2.296824 15 C 2.988463 2.793699 3.588959 3.945367 4.303893 16 C 2.604200 3.336988 3.857688 2.933670 3.056175 17 C 3.667547 3.896310 3.454844 3.191943 3.425252 18 C 4.469311 3.841317 2.913060 4.286306 4.747685 19 O 4.153157 3.242026 3.070509 4.658085 5.160170 20 H 2.678708 4.080156 4.917106 3.238995 2.994085 21 H 4.424492 4.903664 4.229884 3.540126 3.555123 22 O 3.134422 2.832210 4.254354 4.652091 5.006675 23 O 5.610250 4.666351 3.129952 5.227685 5.749367 11 12 13 14 15 11 H 0.000000 12 C 2.171703 0.000000 13 H 2.253373 1.127400 0.000000 14 H 2.922454 1.121362 1.805600 0.000000 15 C 4.831454 4.302653 5.278833 4.732238 0.000000 16 C 3.977809 3.277568 4.364084 3.484364 1.497802 17 C 4.282479 2.844963 3.909866 2.857927 2.324095 18 C 5.270926 3.801384 4.702803 4.008949 2.273507 19 O 5.558593 4.573515 5.472456 4.979334 1.409491 20 H 4.240855 3.858027 4.949901 3.894825 2.191555 21 H 4.635286 2.941631 3.965945 2.534780 3.355556 22 O 5.381056 5.255572 6.165827 5.782971 1.223973 23 O 6.156988 4.466796 5.211306 4.617607 3.398608 16 17 18 19 20 16 C 0.000000 17 C 1.398911 0.000000 18 C 2.327149 1.488328 0.000000 19 O 2.370815 2.364513 1.411586 0.000000 20 H 1.096759 2.245977 3.309140 3.276714 0.000000 21 H 2.244096 1.092232 2.222303 3.333700 2.752517 22 O 2.522749 3.537417 3.398641 2.224494 2.887352 23 O 3.541528 2.515878 1.224832 2.225266 4.500677 21 22 23 21 H 0.000000 22 O 4.556460 0.000000 23 O 2.907520 4.421347 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 -1.174710 -1.326721 -0.415961 2 6 0 -1.325372 1.366780 -0.129408 3 6 0 -0.721083 0.861559 -1.272263 4 6 0 -0.646011 -0.536073 -1.422766 5 1 0 -0.980230 -2.410978 -0.380005 6 1 0 -1.263683 2.439427 0.115308 7 1 0 -0.207473 1.523793 -1.985166 8 1 0 -0.070954 -0.973502 -2.252233 9 6 0 -2.495618 0.640086 0.441767 10 1 0 -2.695598 0.911051 1.508871 11 1 0 -3.399603 1.006165 -0.125800 12 6 0 -2.396488 -0.871901 0.301893 13 1 0 -3.273577 -1.236501 -0.305407 14 1 0 -2.469444 -1.365597 1.306082 15 6 0 1.415561 1.122771 0.253068 16 6 0 0.337464 0.696218 1.201314 17 6 0 0.307104 -0.702037 1.171117 18 6 0 1.394423 -1.150630 0.259184 19 8 0 2.061787 -0.020124 -0.259619 20 1 0 0.211908 1.354091 2.069830 21 1 0 -0.019791 -1.386341 1.957145 22 8 0 1.849132 2.191759 -0.156065 23 8 0 1.838684 -2.229374 -0.113854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598576 0.8950391 0.6738744 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9910079445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000058 0.001823 0.001109 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6393523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8782563. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1705. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 1708 334. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1705. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-13 for 1692 1364. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.536575123557E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=7986239. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.02D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.85D-02 Max=3.52D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.16D-03 Max=1.17D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.58D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.00D-04 Max=2.08D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.25D-05 Max=3.11D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.90D-06 Max=1.04D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.25D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.33D-07 Max=3.11D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=4.30D-08 Max=3.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.43D-09 Max=3.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 139.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008537020 0.003172815 0.001018432 2 6 -0.008543438 -0.003761184 0.000708703 3 6 -0.001278229 0.000707644 -0.000139305 4 6 -0.000703087 -0.001161658 -0.000469308 5 1 0.001987396 -0.000112027 0.000359131 6 1 0.002021201 0.000119428 -0.000408952 7 1 0.001973919 0.000119139 -0.000616070 8 1 0.001958070 -0.000262770 -0.000592816 9 6 0.002922139 0.001096922 -0.001715924 10 1 0.004889377 -0.001501856 -0.000745295 11 1 0.000046289 0.000384663 0.000816072 12 6 0.002578365 -0.000885773 -0.001728640 13 1 -0.000368092 0.000537009 -0.001221475 14 1 0.000945916 -0.000485802 -0.000152486 15 6 -0.001168006 -0.000338472 -0.000419185 16 6 0.014312105 0.002027051 0.003379780 17 6 0.011338262 0.000205981 0.001999275 18 6 -0.000776828 0.000561195 -0.000843507 19 8 -0.000811323 0.000199436 0.000964517 20 1 -0.016419830 0.000871435 0.000071589 21 1 -0.009380507 -0.001116437 0.000935520 22 8 0.002056091 -0.000654385 -0.000803683 23 8 0.000957231 0.000277645 -0.000396374 ------------------------------------------------------------------- Cartesian Forces: Max 0.016419830 RMS 0.003751858 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006362999 RMS 0.001232872 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04634 0.00062 0.00174 0.00616 0.00900 Eigenvalues --- 0.00997 0.01143 0.01205 0.01308 0.01634 Eigenvalues --- 0.01737 0.02008 0.02298 0.02590 0.02631 Eigenvalues --- 0.02803 0.03130 0.03210 0.03451 0.03541 Eigenvalues --- 0.03787 0.03891 0.04000 0.04499 0.04820 Eigenvalues --- 0.05085 0.05744 0.06417 0.07759 0.07986 Eigenvalues --- 0.08431 0.09004 0.10907 0.11093 0.11380 Eigenvalues --- 0.12371 0.13980 0.15952 0.16384 0.25176 Eigenvalues --- 0.29787 0.30267 0.30836 0.31765 0.32282 Eigenvalues --- 0.33925 0.34709 0.35078 0.35136 0.35840 Eigenvalues --- 0.36180 0.37217 0.37266 0.38055 0.39569 Eigenvalues --- 0.39787 0.41965 0.49019 0.54560 0.60985 Eigenvalues --- 0.67334 1.14532 1.160441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D83 D27 1 0.54517 0.54262 -0.16547 -0.12580 0.12499 D28 R21 R15 D33 D79 1 0.12379 -0.12231 0.12098 -0.12095 0.12077 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06101 -0.10586 0.00403 -0.04634 2 R2 -0.00429 -0.00119 -0.00066 0.00062 3 R3 0.03436 -0.00536 -0.00249 0.00174 4 R4 -0.45576 0.54262 -0.00887 0.00616 5 R5 0.05708 -0.11060 -0.00088 0.00900 6 R6 -0.00419 -0.00119 0.00041 0.00997 7 R7 0.03557 -0.01323 0.00047 0.01143 8 R8 -0.46857 0.54517 -0.00222 0.01205 9 R9 -0.05163 0.11363 -0.00516 0.01308 10 R10 -0.00668 -0.00079 0.00603 0.01634 11 R11 -0.00657 -0.00078 0.00477 0.01737 12 R12 -0.01513 0.00086 0.00155 0.02008 13 R13 -0.01649 0.00083 0.00221 0.02298 14 R14 0.02853 0.00465 0.00281 0.02590 15 R15 -0.22833 0.12098 -0.00519 0.02631 16 R16 -0.01575 0.00045 0.00056 0.02803 17 R17 -0.01187 -0.00074 -0.00130 0.03130 18 R18 0.01064 0.00970 0.00064 0.03210 19 R19 0.00012 0.00353 0.00203 0.03451 20 R20 -0.01246 -0.00608 -0.00105 0.03541 21 R21 0.06589 -0.12231 -0.00011 0.03787 22 R22 0.00464 -0.00387 0.00071 0.03891 23 R23 0.01180 0.01559 -0.00055 0.04000 24 R24 0.00222 -0.00006 -0.00062 0.04499 25 R25 -0.00291 0.00149 -0.00072 0.04820 26 R26 -0.01288 -0.00717 -0.00151 0.05085 27 A1 -0.03608 0.01446 0.00024 0.05744 28 A2 -0.02057 0.03607 0.00014 0.06417 29 A3 0.02878 -0.04771 0.00024 0.07759 30 A4 -0.00510 -0.00445 0.00187 0.07986 31 A5 0.05804 -0.01774 -0.00022 0.08431 32 A6 0.06992 -0.05030 -0.00106 0.09004 33 A7 -0.02939 0.01157 -0.00054 0.10907 34 A8 -0.02510 0.04258 -0.00010 0.11093 35 A9 0.04754 -0.04370 0.00008 0.11380 36 A10 -0.00776 0.00237 -0.00015 0.12371 37 A11 0.04995 -0.03118 -0.00011 0.13980 38 A12 0.04553 -0.05585 0.00009 0.15952 39 A13 -0.01899 0.01501 0.00037 0.16384 40 A14 0.00189 0.02255 -0.00084 0.25176 41 A15 0.02001 -0.03713 0.00057 0.29787 42 A16 -0.01523 0.01270 0.00005 0.30267 43 A17 0.00123 0.02294 0.00012 0.30836 44 A18 0.01793 -0.03549 0.00006 0.31765 45 A19 -0.00969 -0.00864 -0.00002 0.32282 46 A20 0.00514 -0.01632 0.00017 0.33925 47 A21 -0.01520 0.01619 0.00015 0.34709 48 A22 0.01285 0.01169 0.00015 0.35078 49 A23 -0.00016 0.00898 -0.00004 0.35136 50 A24 0.01040 -0.01376 0.00005 0.35840 51 A25 -0.02218 0.07478 0.00003 0.36180 52 A26 -0.03546 0.01440 -0.00026 0.37217 53 A27 0.01686 -0.01199 0.00011 0.37266 54 A28 0.00042 0.00138 0.00002 0.38055 55 A29 0.00988 -0.01392 -0.00043 0.39569 56 A30 0.01204 0.00700 -0.00046 0.39787 57 A31 -0.00142 0.00116 -0.00036 0.41965 58 A32 -0.00226 -0.01490 -0.00015 0.49019 59 A33 -0.02820 0.00512 0.00020 0.54560 60 A34 0.03046 0.00982 0.00072 0.60985 61 A35 0.06910 -0.07564 0.00109 0.67334 62 A36 0.01904 -0.02090 -0.00002 1.14532 63 A37 0.05392 -0.04717 0.00095 1.16044 64 A38 -0.01052 0.01992 0.000001000.00000 65 A39 0.00190 0.03315 0.000001000.00000 66 A40 -0.07495 0.03604 0.000001000.00000 67 A41 0.01684 -0.00938 0.000001000.00000 68 A42 0.08641 -0.09291 0.000001000.00000 69 A43 0.07550 -0.03855 0.000001000.00000 70 A44 -0.00314 0.01890 0.000001000.00000 71 A45 -0.08363 0.03659 0.000001000.00000 72 A46 0.00454 0.00952 0.000001000.00000 73 A47 -0.00688 -0.01563 0.000001000.00000 74 A48 -0.02641 0.00319 0.000001000.00000 75 A49 0.03338 0.01208 0.000001000.00000 76 A50 0.02361 -0.00981 0.000001000.00000 77 A51 0.00771 0.02743 0.000001000.00000 78 D1 -0.05232 0.01027 0.000001000.00000 79 D2 -0.01774 0.00877 0.000001000.00000 80 D3 0.12098 -0.11732 0.000001000.00000 81 D4 0.15556 -0.11882 0.000001000.00000 82 D5 0.02677 -0.03812 0.000001000.00000 83 D6 0.06136 -0.03962 0.000001000.00000 84 D7 -0.13032 0.10900 0.000001000.00000 85 D8 -0.12749 0.09215 0.000001000.00000 86 D9 -0.11961 0.08757 0.000001000.00000 87 D10 0.04024 -0.01517 0.000001000.00000 88 D11 0.04307 -0.03202 0.000001000.00000 89 D12 0.05095 -0.03660 0.000001000.00000 90 D13 -0.05984 0.03149 0.000001000.00000 91 D14 -0.05701 0.01463 0.000001000.00000 92 D15 -0.04913 0.01005 0.000001000.00000 93 D16 0.03378 -0.00197 0.000001000.00000 94 D17 0.00781 0.00904 0.000001000.00000 95 D18 -0.01119 0.01347 0.000001000.00000 96 D19 0.01520 -0.00153 0.000001000.00000 97 D20 -0.01077 0.00948 0.000001000.00000 98 D21 -0.02977 0.01391 0.000001000.00000 99 D22 0.03610 -0.02016 0.000001000.00000 100 D23 0.01013 -0.00915 0.000001000.00000 101 D24 -0.00887 -0.00472 0.000001000.00000 102 D25 0.03900 -0.01792 0.000001000.00000 103 D26 0.01109 -0.01912 0.000001000.00000 104 D27 -0.11947 0.12499 0.000001000.00000 105 D28 -0.14738 0.12379 0.000001000.00000 106 D29 -0.04427 0.04380 0.000001000.00000 107 D30 -0.07218 0.04261 0.000001000.00000 108 D31 0.07357 -0.10244 0.000001000.00000 109 D32 0.08709 -0.10250 0.000001000.00000 110 D33 0.09452 -0.12095 0.000001000.00000 111 D34 -0.08205 0.03486 0.000001000.00000 112 D35 -0.06852 0.03480 0.000001000.00000 113 D36 -0.06110 0.01635 0.000001000.00000 114 D37 -0.00182 -0.03106 0.000001000.00000 115 D38 0.01171 -0.03112 0.000001000.00000 116 D39 0.01913 -0.04957 0.000001000.00000 117 D40 0.04960 -0.02386 0.000001000.00000 118 D41 0.03515 -0.01688 0.000001000.00000 119 D42 0.08024 -0.01863 0.000001000.00000 120 D43 0.06415 -0.02359 0.000001000.00000 121 D44 0.04969 -0.01661 0.000001000.00000 122 D45 0.09479 -0.01835 0.000001000.00000 123 D46 0.04560 -0.00256 0.000001000.00000 124 D47 0.03115 0.00442 0.000001000.00000 125 D48 0.07624 0.00268 0.000001000.00000 126 D49 0.01242 -0.00456 0.000001000.00000 127 D50 -0.02044 -0.00773 0.000001000.00000 128 D51 0.03874 0.00102 0.000001000.00000 129 D52 0.00588 -0.00214 0.000001000.00000 130 D53 0.03597 -0.04784 0.000001000.00000 131 D54 0.02703 -0.03105 0.000001000.00000 132 D55 0.00796 -0.02568 0.000001000.00000 133 D56 0.02528 0.00746 0.000001000.00000 134 D57 0.01933 0.02304 0.000001000.00000 135 D58 0.00834 0.02589 0.000001000.00000 136 D59 0.05035 -0.00101 0.000001000.00000 137 D60 0.04440 0.01457 0.000001000.00000 138 D61 0.03341 0.01742 0.000001000.00000 139 D62 0.02928 -0.01224 0.000001000.00000 140 D63 0.02333 0.00334 0.000001000.00000 141 D64 0.01234 0.00619 0.000001000.00000 142 D65 0.09759 -0.05015 0.000001000.00000 143 D66 -0.02936 0.03077 0.000001000.00000 144 D67 0.01230 -0.01345 0.000001000.00000 145 D68 -0.12372 0.11384 0.000001000.00000 146 D69 -0.02939 0.02183 0.000001000.00000 147 D70 0.01227 -0.02238 0.000001000.00000 148 D71 -0.12375 0.10491 0.000001000.00000 149 D72 -0.01038 0.03929 0.000001000.00000 150 D73 -0.01059 0.04619 0.000001000.00000 151 D74 -0.02855 -0.00213 0.000001000.00000 152 D75 0.07122 -0.10120 0.000001000.00000 153 D76 -0.09524 0.03721 0.000001000.00000 154 D77 -0.10744 0.08143 0.000001000.00000 155 D78 -0.00767 -0.01764 0.000001000.00000 156 D79 -0.17414 0.12077 0.000001000.00000 157 D80 0.01409 -0.06641 0.000001000.00000 158 D81 0.11386 -0.16547 0.000001000.00000 159 D82 -0.05261 -0.02707 0.000001000.00000 160 D83 0.10257 -0.12580 0.000001000.00000 161 D84 -0.03345 0.02741 0.000001000.00000 162 D85 0.04591 0.00556 0.000001000.00000 163 D86 0.05186 -0.01553 0.000001000.00000 164 D87 0.00098 0.04369 0.000001000.00000 165 D88 0.00692 0.02260 0.000001000.00000 166 D89 0.17783 -0.08740 0.000001000.00000 167 D90 0.18378 -0.10849 0.000001000.00000 168 D91 0.00619 -0.05169 0.000001000.00000 169 D92 0.00238 -0.03543 0.000001000.00000 RFO step: Lambda0=3.484954537D-04 Lambda=-1.03820606D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.03040332 RMS(Int)= 0.00356881 Iteration 2 RMS(Cart)= 0.00374996 RMS(Int)= 0.00032257 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00032252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61732 0.00036 0.00000 0.00446 0.00434 2.62166 R2 2.08276 0.00016 0.00000 0.00024 0.00024 2.08299 R3 2.81240 -0.00008 0.00000 -0.00057 -0.00055 2.81185 R4 4.26962 0.00097 0.00000 -0.05053 -0.05042 4.21920 R5 2.62293 0.00044 0.00000 0.00448 0.00436 2.62729 R6 2.08236 0.00013 0.00000 0.00025 0.00025 2.08260 R7 2.81804 -0.00031 0.00000 -0.00150 -0.00163 2.81641 R8 4.21942 0.00254 0.00000 -0.04675 -0.04647 4.17295 R9 2.66020 0.00089 0.00000 -0.00575 -0.00600 2.65419 R10 2.07920 0.00011 0.00000 0.00023 0.00023 2.07943 R11 2.07874 0.00010 0.00000 0.00044 0.00044 2.07918 R12 2.11457 0.00030 0.00000 0.00133 0.00093 2.11550 R13 2.13241 0.00017 0.00000 0.00040 0.00040 2.13280 R14 2.87555 -0.00017 0.00000 -0.00020 -0.00023 2.87532 R15 5.65800 -0.00636 0.00000 -0.24903 -0.24914 5.40886 R16 2.13048 0.00013 0.00000 -0.00002 -0.00002 2.13046 R17 2.11907 0.00011 0.00000 0.00078 0.00078 2.11985 R18 2.83044 -0.00023 0.00000 -0.00535 -0.00531 2.82513 R19 2.66355 0.00034 0.00000 0.00088 0.00083 2.66438 R20 2.31297 0.00069 0.00000 0.00008 0.00008 2.31306 R21 2.64356 -0.00009 0.00000 0.00641 0.00678 2.65034 R22 2.07257 -0.00013 0.00000 -0.00279 -0.00242 2.07016 R23 2.81253 -0.00036 0.00000 -0.00572 -0.00571 2.80682 R24 2.06402 0.00016 0.00000 0.00024 0.00024 2.06426 R25 2.66751 0.00027 0.00000 0.00103 0.00094 2.66846 R26 2.31460 0.00044 0.00000 -0.00009 -0.00009 2.31451 A1 2.11524 0.00011 0.00000 -0.00360 -0.00376 2.11148 A2 2.08236 0.00043 0.00000 0.00694 0.00690 2.08927 A3 1.67341 -0.00062 0.00000 -0.00217 -0.00210 1.67131 A4 2.01503 0.00022 0.00000 0.00447 0.00443 2.01947 A5 1.70455 -0.00056 0.00000 -0.00198 -0.00200 1.70255 A6 1.68615 -0.00071 0.00000 -0.01580 -0.01575 1.67040 A7 2.10924 0.00017 0.00000 -0.00048 -0.00058 2.10866 A8 2.07105 0.00033 0.00000 0.00409 0.00401 2.07506 A9 1.62801 -0.00076 0.00000 -0.00550 -0.00540 1.62261 A10 2.01887 0.00021 0.00000 0.00322 0.00323 2.02209 A11 1.68937 -0.00032 0.00000 0.00192 0.00186 1.69122 A12 1.78216 -0.00059 0.00000 -0.01249 -0.01241 1.76975 A13 2.06307 0.00008 0.00000 0.00069 0.00066 2.06374 A14 2.11490 -0.00001 0.00000 -0.00247 -0.00248 2.11242 A15 2.09834 -0.00013 0.00000 0.00055 0.00054 2.09887 A16 2.05860 0.00000 0.00000 0.00268 0.00265 2.06126 A17 2.11845 0.00002 0.00000 -0.00381 -0.00383 2.11462 A18 2.09821 -0.00009 0.00000 -0.00030 -0.00032 2.09789 A19 1.96872 -0.00006 0.00000 -0.00542 -0.00579 1.96293 A20 1.85243 -0.00016 0.00000 0.00122 0.00126 1.85368 A21 1.98000 0.00036 0.00000 0.00273 0.00278 1.98277 A22 1.83167 -0.00010 0.00000 0.00188 0.00192 1.83360 A23 1.91762 0.00009 0.00000 0.00194 0.00220 1.91982 A24 1.90531 -0.00018 0.00000 -0.00244 -0.00245 1.90286 A25 1.61176 0.00013 0.00000 0.00444 0.00347 1.61523 A26 1.98393 0.00032 0.00000 -0.00013 -0.00037 1.98356 A27 1.85461 -0.00008 0.00000 0.00495 0.00504 1.85965 A28 1.92923 0.00000 0.00000 -0.00194 -0.00189 1.92734 A29 1.89671 -0.00014 0.00000 0.00035 0.00039 1.89710 A30 1.92934 -0.00007 0.00000 -0.00093 -0.00084 1.92850 A31 1.86439 -0.00005 0.00000 -0.00217 -0.00220 1.86218 A32 1.90643 -0.00020 0.00000 -0.00003 0.00006 1.90649 A33 2.36787 0.00037 0.00000 0.00171 0.00166 2.36954 A34 2.00886 -0.00016 0.00000 -0.00169 -0.00173 2.00713 A35 1.64407 0.00278 0.00000 0.05001 0.04961 1.69367 A36 1.84539 -0.00034 0.00000 0.00667 0.00649 1.85187 A37 1.77885 -0.00303 0.00000 -0.07120 -0.07139 1.70746 A38 1.86148 0.00011 0.00000 -0.00045 -0.00064 1.86084 A39 1.99645 0.00051 0.00000 0.02415 0.02514 2.02159 A40 2.23212 0.00033 0.00000 -0.00199 -0.00362 2.22850 A41 1.88152 0.00047 0.00000 0.00047 0.00050 1.88203 A42 1.53619 0.00237 0.00000 0.04894 0.04860 1.58479 A43 1.70722 -0.00362 0.00000 -0.06092 -0.06166 1.64556 A44 1.87406 0.00023 0.00000 0.00084 0.00082 1.87488 A45 2.23596 -0.00025 0.00000 -0.00722 -0.00868 2.22728 A46 2.06095 0.00090 0.00000 0.02195 0.02285 2.08380 A47 1.90625 -0.00021 0.00000 -0.00100 -0.00097 1.90528 A48 2.37036 0.00027 0.00000 0.00233 0.00232 2.37268 A49 2.00638 -0.00007 0.00000 -0.00123 -0.00125 2.00512 A50 1.87439 0.00009 0.00000 0.00155 0.00152 1.87591 A51 1.44451 0.00329 0.00000 0.08290 0.08386 1.52837 D1 -2.93705 0.00067 0.00000 0.00724 0.00722 -2.92982 D2 0.06985 0.00002 0.00000 -0.00485 -0.00486 0.06500 D3 0.61709 -0.00148 0.00000 -0.01562 -0.01560 0.60149 D4 -2.65920 -0.00213 0.00000 -0.02770 -0.02768 -2.68688 D5 -1.14539 -0.00038 0.00000 0.00261 0.00260 -1.14279 D6 1.86151 -0.00103 0.00000 -0.00948 -0.00948 1.85203 D7 -0.57066 0.00157 0.00000 0.02419 0.02423 -0.54643 D8 1.51454 0.00153 0.00000 0.02787 0.02788 1.54242 D9 -2.75205 0.00143 0.00000 0.02708 0.02712 -2.72493 D10 2.96055 -0.00043 0.00000 0.00452 0.00451 2.96506 D11 -1.23744 -0.00048 0.00000 0.00819 0.00815 -1.22928 D12 0.77916 -0.00058 0.00000 0.00740 0.00740 0.78655 D13 1.18449 0.00052 0.00000 0.01384 0.01388 1.19837 D14 -3.01350 0.00048 0.00000 0.01751 0.01753 -2.99597 D15 -0.99691 0.00037 0.00000 0.01672 0.01677 -0.98014 D16 0.89220 0.00024 0.00000 0.00010 0.00013 0.89233 D17 -0.98615 -0.00080 0.00000 -0.01676 -0.01705 -1.00320 D18 -3.04704 -0.00192 0.00000 -0.04357 -0.04280 -3.08984 D19 3.03252 0.00009 0.00000 -0.00451 -0.00462 3.02790 D20 1.15417 -0.00095 0.00000 -0.02138 -0.02180 1.13237 D21 -0.90672 -0.00207 0.00000 -0.04819 -0.04755 -0.95427 D22 -1.21071 0.00005 0.00000 -0.00362 -0.00367 -1.21438 D23 -3.08906 -0.00099 0.00000 -0.02048 -0.02085 -3.10991 D24 1.13323 -0.00211 0.00000 -0.04729 -0.04660 1.08663 D25 2.96528 -0.00052 0.00000 -0.00313 -0.00307 2.96221 D26 -0.05084 0.00009 0.00000 0.00802 0.00804 -0.04279 D27 -0.62362 0.00135 0.00000 0.01490 0.01488 -0.60873 D28 2.64345 0.00196 0.00000 0.02605 0.02599 2.66945 D29 1.22140 0.00030 0.00000 -0.00192 -0.00184 1.21956 D30 -1.79472 0.00091 0.00000 0.00923 0.00927 -1.78544 D31 2.81174 -0.00056 0.00000 -0.00460 -0.00445 2.80728 D32 -1.47504 -0.00080 0.00000 -0.00437 -0.00435 -1.47939 D33 0.61704 -0.00093 0.00000 -0.00498 -0.00492 0.61213 D34 -0.75451 0.00120 0.00000 0.01157 0.01165 -0.74286 D35 1.24189 0.00096 0.00000 0.01179 0.01175 1.25365 D36 -2.94921 0.00084 0.00000 0.01118 0.01119 -2.93802 D37 1.05594 0.00059 0.00000 0.00805 0.00808 1.06402 D38 3.05235 0.00035 0.00000 0.00827 0.00818 3.06053 D39 -1.13875 0.00022 0.00000 0.00766 0.00762 -1.13113 D40 0.74016 0.00080 0.00000 0.01901 0.01955 0.75970 D41 -1.15557 -0.00014 0.00000 0.00223 0.00224 -1.15333 D42 2.76505 0.00153 0.00000 0.04447 0.04356 2.80861 D43 -1.38229 0.00081 0.00000 0.02018 0.02082 -1.36147 D44 3.00517 -0.00014 0.00000 0.00341 0.00351 3.00868 D45 0.64260 0.00153 0.00000 0.04565 0.04484 0.68744 D46 2.83879 0.00082 0.00000 0.01933 0.01995 2.85873 D47 0.94306 -0.00012 0.00000 0.00255 0.00264 0.94570 D48 -1.41951 0.00155 0.00000 0.04479 0.04396 -1.37554 D49 -0.00566 -0.00008 0.00000 -0.00361 -0.00363 -0.00929 D50 -3.01418 0.00056 0.00000 0.00862 0.00861 -3.00557 D51 3.01169 -0.00068 0.00000 -0.01487 -0.01488 2.99681 D52 0.00317 -0.00004 0.00000 -0.00265 -0.00263 0.00053 D53 -0.56434 -0.00069 0.00000 -0.00430 -0.00447 -0.56881 D54 -2.57327 -0.00042 0.00000 -0.00420 -0.00424 -2.57752 D55 1.66359 -0.00019 0.00000 -0.00331 -0.00351 1.66008 D56 -0.03308 -0.00045 0.00000 -0.01303 -0.01310 -0.04619 D57 -2.09416 -0.00045 0.00000 -0.01940 -0.01947 -2.11363 D58 2.14826 -0.00026 0.00000 -0.01645 -0.01656 2.13170 D59 -2.25473 -0.00073 0.00000 -0.00948 -0.00931 -2.26404 D60 1.96738 -0.00072 0.00000 -0.01585 -0.01567 1.95170 D61 -0.07339 -0.00054 0.00000 -0.01290 -0.01276 -0.08615 D62 2.02864 -0.00055 0.00000 -0.01143 -0.01145 2.01719 D63 -0.03244 -0.00055 0.00000 -0.01780 -0.01781 -0.05025 D64 -2.07320 -0.00036 0.00000 -0.01486 -0.01490 -2.08811 D65 -0.39276 -0.00020 0.00000 0.00034 -0.00036 -0.39312 D66 -1.94484 -0.00036 0.00000 -0.01207 -0.01220 -1.95704 D67 -0.06332 0.00023 0.00000 0.01180 0.01184 -0.05148 D68 2.50383 0.00155 0.00000 0.03811 0.03762 2.54144 D69 1.20380 0.00017 0.00000 -0.01007 -0.01006 1.19373 D70 3.08531 0.00077 0.00000 0.01380 0.01397 3.09929 D71 -0.63073 0.00209 0.00000 0.04010 0.03976 -0.59097 D72 0.05770 -0.00023 0.00000 -0.01574 -0.01586 0.04184 D73 -3.08933 -0.00064 0.00000 -0.01727 -0.01749 -3.10682 D74 0.14415 -0.00001 0.00000 -0.00032 -0.00037 0.14377 D75 1.77740 0.00284 0.00000 0.05405 0.05379 1.83119 D76 -1.87495 0.00500 0.00000 0.09391 0.09366 -1.78129 D77 -1.59105 -0.00297 0.00000 -0.05732 -0.05708 -1.64813 D78 0.04220 -0.00012 0.00000 -0.00295 -0.00291 0.03929 D79 2.67304 0.00204 0.00000 0.03690 0.03695 2.70999 D80 2.22836 -0.00459 0.00000 -0.10010 -0.09987 2.12848 D81 -2.42158 -0.00175 0.00000 -0.04573 -0.04571 -2.46728 D82 0.20926 0.00042 0.00000 -0.00588 -0.00584 0.20341 D83 2.41364 0.00141 0.00000 0.02803 0.02846 2.44210 D84 -1.44830 0.00301 0.00000 0.06494 0.06532 -1.38297 D85 1.87728 0.00126 0.00000 0.00947 0.00976 1.88703 D86 -1.28744 0.00093 0.00000 0.01570 0.01598 -1.27147 D87 -0.00843 0.00000 0.00000 -0.00663 -0.00675 -0.01518 D88 3.11004 -0.00033 0.00000 -0.00040 -0.00053 3.10951 D89 -2.69892 -0.00154 0.00000 -0.03267 -0.03268 -2.73160 D90 0.41954 -0.00187 0.00000 -0.02643 -0.02645 0.39309 D91 -0.03140 0.00014 0.00000 0.01396 0.01410 -0.01730 D92 3.12797 0.00039 0.00000 0.00911 0.00928 3.13725 Item Value Threshold Converged? Maximum Force 0.006363 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.193999 0.001800 NO RMS Displacement 0.032221 0.001200 NO Predicted change in Energy=-4.741493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328984 1.354974 0.083406 2 6 0 -1.373669 -1.356928 0.224818 3 6 0 -1.023750 -0.643824 1.365862 4 6 0 -1.006440 0.758760 1.293844 5 1 0 -1.142044 2.427615 -0.088346 6 1 0 -1.240748 -2.450000 0.179249 7 1 0 -0.644475 -1.157722 2.261915 8 1 0 -0.612873 1.351232 2.133272 9 6 0 -2.401120 -0.788260 -0.692897 10 1 0 -2.361339 -1.244015 -1.714625 11 1 0 -3.402832 -1.095677 -0.273520 12 6 0 -2.351684 0.728885 -0.797584 13 1 0 -3.349267 1.145851 -0.478250 14 1 0 -2.196700 1.044227 -1.862908 15 6 0 1.420906 -1.040334 0.328048 16 6 0 0.493779 -0.818660 -0.823604 17 6 0 0.437325 0.567106 -1.032111 18 6 0 1.361809 1.201449 -0.057912 19 8 0 1.952010 0.198450 0.741865 20 1 0 0.474081 -1.611004 -1.579830 21 1 0 0.190472 1.092581 -1.957417 22 8 0 1.814846 -2.009996 0.962702 23 8 0 1.727870 2.342899 0.193471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715954 0.000000 3 C 2.394380 1.390303 0.000000 4 C 1.387323 2.398710 1.404539 0.000000 5 H 1.102272 3.804535 3.400361 2.171155 0.000000 6 H 3.807203 1.102066 2.171960 3.404903 4.885947 7 H 3.395305 2.172826 1.100387 2.177403 4.315778 8 H 2.171354 3.399286 2.176692 1.100253 2.524719 9 C 2.519042 1.490382 2.481230 2.878462 3.506081 10 H 3.324667 2.179376 3.411565 3.859760 4.196704 11 H 3.230160 2.105729 2.924343 3.411490 4.190351 12 C 1.487967 2.520404 2.885869 2.486895 2.202710 13 H 2.107304 3.265148 3.465792 2.962937 2.582010 14 H 2.153517 3.286567 3.827569 3.385749 2.484982 15 C 3.655030 2.814345 2.685259 3.171988 4.332294 16 C 2.978224 2.208231 2.669685 3.036856 3.708750 17 C 2.232703 2.926000 3.058000 2.744313 2.616599 18 C 2.698872 3.756072 3.335125 2.762575 2.788134 19 O 3.540627 3.707652 3.154987 3.061218 3.902768 20 H 3.848951 2.595282 3.443259 4.008207 4.598568 21 H 2.557843 3.634389 3.941272 3.480623 2.655436 22 O 4.688268 3.337305 3.175939 3.966777 5.435099 23 O 3.214415 4.827965 4.226869 3.346157 2.884961 6 7 8 9 10 6 H 0.000000 7 H 2.522503 0.000000 8 H 4.319931 2.512449 0.000000 9 C 2.206464 3.457343 3.970200 0.000000 10 H 2.509359 4.332198 4.959713 1.119475 0.000000 11 H 2.591100 3.747108 4.423109 1.128632 1.784235 12 C 3.506236 3.979244 3.464202 1.521555 2.175636 13 H 4.219988 4.486742 3.788150 2.164680 2.866371 14 H 4.158590 4.926677 4.309549 2.183740 2.298944 15 C 3.015576 2.831857 3.621420 3.964058 4.303414 16 C 2.583711 3.306207 3.830956 2.898008 3.021017 17 C 3.658722 3.872457 3.425991 3.163677 3.402719 18 C 4.490281 3.869426 2.953488 4.303694 4.752560 19 O 4.186230 3.300225 3.137443 4.688484 5.169141 20 H 2.595941 4.026863 4.872724 3.119349 2.862246 21 H 4.377627 4.854252 4.176841 3.442808 3.468482 22 O 3.184974 2.909052 4.308354 4.691271 5.019495 23 O 5.637798 4.707529 3.197703 5.257220 5.764408 11 12 13 14 15 11 H 0.000000 12 C 2.169926 0.000000 13 H 2.251495 1.127389 0.000000 14 H 2.925764 1.121774 1.804444 0.000000 15 C 4.861419 4.316205 5.308867 4.715163 0.000000 16 C 3.944985 3.239172 4.329847 3.433538 1.494993 17 C 4.252895 2.803524 3.870398 2.802848 2.324076 18 C 5.293872 3.815818 4.730118 3.993209 2.275533 19 O 5.601795 4.601418 5.521755 4.971114 1.409930 20 H 4.123404 3.751258 4.840631 3.776699 2.205026 21 H 4.531647 2.817810 3.836734 2.389532 3.359561 22 O 5.439522 5.287727 6.221236 5.779694 1.224018 23 O 6.194028 4.497776 5.259415 4.617087 3.399795 16 17 18 19 20 16 C 0.000000 17 C 1.402502 0.000000 18 C 2.328219 1.485304 0.000000 19 O 2.368890 2.361603 1.412086 0.000000 20 H 1.095479 2.246221 3.318763 3.293731 0.000000 21 H 2.242849 1.092361 2.234279 3.344938 2.744518 22 O 2.520990 3.538121 3.400041 2.223694 2.901951 23 O 3.543004 2.514159 1.224786 2.224778 4.511090 21 22 23 21 H 0.000000 22 O 4.559789 0.000000 23 O 2.924586 4.421197 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 -1.193498 -1.327236 -0.423711 2 6 0 -1.344427 1.369219 -0.136030 3 6 0 -0.751177 0.862027 -1.286576 4 6 0 -0.678596 -0.532484 -1.437571 5 1 0 -0.989581 -2.410035 -0.392580 6 1 0 -1.276530 2.441676 0.108460 7 1 0 -0.235770 1.524356 -1.998283 8 1 0 -0.105277 -0.970116 -2.268439 9 6 0 -2.496990 0.637849 0.462247 10 1 0 -2.672836 0.918028 1.531734 11 1 0 -3.415733 0.992981 -0.088755 12 6 0 -2.393400 -0.874475 0.330800 13 1 0 -3.291210 -1.250089 -0.238285 14 1 0 -2.426432 -1.359754 1.341636 15 6 0 1.431745 1.123566 0.255198 16 6 0 0.316426 0.697185 1.154791 17 6 0 0.290123 -0.704738 1.124296 18 6 0 1.411648 -1.151875 0.259207 19 8 0 2.091699 -0.019611 -0.240290 20 1 0 0.115635 1.352306 2.009527 21 1 0 -0.100331 -1.381008 1.888140 22 8 0 1.889841 2.192045 -0.127842 23 8 0 1.874328 -2.229006 -0.095500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2647288 0.8830292 0.6653756 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3094291042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 -0.000344 -0.000248 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6404133. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8813388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1698. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1667 1343. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1695. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-10 for 1257 1253. Iteration 2 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1629. Iteration 2 A*A^-1 deviation from orthogonality is 2.78D-15 for 1661 63. Iteration 2 A^-1*A deviation from unit magnitude is 8.88D-16 for 1145. Iteration 2 A^-1*A deviation from orthogonality is 4.76D-16 for 1694 339. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.583709743437E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8007995. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.03D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=3.26D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.06D-03 Max=1.12D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.62D-03 Max=2.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.06D-04 Max=1.99D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.26D-05 Max=3.16D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.92D-06 Max=1.04D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.24D-06 Max=1.78D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.18D-07 Max=2.75D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=4.17D-08 Max=3.92D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.40D-09 Max=4.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 139.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005149581 0.001869881 0.000285154 2 6 -0.004742932 -0.002346940 0.000017327 3 6 -0.001068777 0.000406662 0.000081928 4 6 -0.000550884 -0.000716533 -0.000227271 5 1 0.001071253 0.000006579 0.000573631 6 1 0.001233146 0.000065950 -0.000003007 7 1 0.001258341 0.000082414 -0.000403648 8 1 0.001201165 -0.000163274 -0.000363230 9 6 0.001434061 0.000487808 -0.001038250 10 1 0.004559944 -0.001125668 -0.000571862 11 1 0.000074333 0.000277464 0.000618521 12 6 0.001387706 -0.000413473 -0.000908550 13 1 -0.000213835 0.000434225 -0.001028850 14 1 0.000728682 -0.000439483 -0.000079637 15 6 -0.000612613 -0.000390796 -0.000319308 16 6 0.009949431 0.001287133 0.001931478 17 6 0.006911700 0.000170261 0.000983127 18 6 -0.000331831 0.000472851 -0.000621860 19 8 -0.000695299 0.000120621 0.000758697 20 1 -0.012622576 0.000979670 0.000439933 21 1 -0.005751137 -0.000822068 0.000872972 22 8 0.001316781 -0.000407416 -0.000673597 23 8 0.000612920 0.000164131 -0.000323699 ------------------------------------------------------------------- Cartesian Forces: Max 0.012622576 RMS 0.002557274 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005337757 RMS 0.000857553 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04995 0.00071 0.00185 0.00725 0.00864 Eigenvalues --- 0.00947 0.01122 0.01175 0.01311 0.01645 Eigenvalues --- 0.01757 0.02047 0.02304 0.02580 0.02648 Eigenvalues --- 0.02910 0.03191 0.03260 0.03423 0.03554 Eigenvalues --- 0.03779 0.03882 0.04039 0.04492 0.04863 Eigenvalues --- 0.05091 0.05755 0.06447 0.06717 0.07783 Eigenvalues --- 0.08410 0.08821 0.10917 0.11094 0.11347 Eigenvalues --- 0.12423 0.14026 0.15993 0.16366 0.24948 Eigenvalues --- 0.29855 0.30144 0.30896 0.31738 0.32495 Eigenvalues --- 0.33883 0.34723 0.35113 0.35153 0.35836 Eigenvalues --- 0.36161 0.37196 0.37267 0.38156 0.39566 Eigenvalues --- 0.39721 0.42072 0.49166 0.54177 0.60618 Eigenvalues --- 0.67136 1.14575 1.161081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R21 D27 1 0.54795 0.53949 -0.16217 -0.12895 0.12722 D28 D79 D33 D4 D3 1 0.12441 0.12233 -0.12217 -0.11960 -0.11925 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06108 -0.11185 0.00287 -0.04995 2 R2 -0.00443 -0.00155 -0.00074 0.00071 3 R3 0.03401 -0.00583 -0.00281 0.00185 4 R4 -0.44592 0.53949 -0.00666 0.00725 5 R5 0.05723 -0.11654 -0.00050 0.00864 6 R6 -0.00433 -0.00150 0.00053 0.00947 7 R7 0.03733 -0.01352 -0.00059 0.01122 8 R8 -0.45815 0.54795 -0.00092 0.01175 9 R9 -0.04975 0.11761 0.00338 0.01311 10 R10 -0.00685 -0.00059 0.00197 0.01645 11 R11 -0.00679 -0.00058 0.00450 0.01757 12 R12 -0.01535 0.00074 0.00093 0.02047 13 R13 -0.01685 0.00090 0.00176 0.02304 14 R14 0.02713 0.00535 -0.00182 0.02580 15 R15 -0.17005 0.10903 -0.00347 0.02648 16 R16 -0.01601 0.00052 -0.00059 0.02910 17 R17 -0.01225 -0.00083 -0.00069 0.03191 18 R18 0.01221 0.01127 0.00032 0.03260 19 R19 -0.00052 0.00330 0.00113 0.03423 20 R20 -0.01269 -0.00608 -0.00017 0.03554 21 R21 0.06639 -0.12895 0.00007 0.03779 22 R22 0.00588 -0.00354 0.00026 0.03882 23 R23 0.01361 0.01655 0.00016 0.04039 24 R24 0.00217 -0.00124 -0.00065 0.04492 25 R25 -0.00352 0.00113 -0.00043 0.04863 26 R26 -0.01307 -0.00711 0.00093 0.05091 27 A1 -0.03398 0.01607 0.00009 0.05755 28 A2 -0.02088 0.03357 0.00006 0.06447 29 A3 0.02933 -0.04973 0.00085 0.06717 30 A4 -0.00577 -0.00518 -0.00006 0.07783 31 A5 0.05974 -0.01984 0.00002 0.08410 32 A6 0.07358 -0.04826 -0.00020 0.08821 33 A7 -0.02839 0.01233 -0.00025 0.10917 34 A8 -0.02560 0.04054 0.00003 0.11094 35 A9 0.04922 -0.04782 0.00003 0.11347 36 A10 -0.00794 0.00230 -0.00008 0.12423 37 A11 0.05062 -0.03036 -0.00005 0.14026 38 A12 0.04834 -0.05429 -0.00002 0.15993 39 A13 -0.01915 0.01618 0.00018 0.16366 40 A14 0.00252 0.02266 -0.00046 0.24948 41 A15 0.02020 -0.03814 0.00037 0.29855 42 A16 -0.01595 0.01316 0.00007 0.30144 43 A17 0.00243 0.02329 0.00004 0.30896 44 A18 0.01827 -0.03610 0.00002 0.31738 45 A19 -0.00772 -0.00759 -0.00006 0.32495 46 A20 0.00519 -0.01698 0.00007 0.33883 47 A21 -0.01592 0.01606 0.00015 0.34723 48 A22 0.01247 0.01090 0.00001 0.35113 49 A23 -0.00169 0.00908 0.00000 0.35153 50 A24 0.01108 -0.01338 0.00003 0.35836 51 A25 -0.02297 0.06962 0.00001 0.36161 52 A26 -0.03425 0.01516 -0.00012 0.37196 53 A27 0.01540 -0.01323 0.00008 0.37267 54 A28 0.00035 0.00154 0.00005 0.38156 55 A29 0.01007 -0.01469 0.00040 0.39566 56 A30 0.01138 0.00746 -0.00010 0.39721 57 A31 -0.00064 0.00178 -0.00016 0.42072 58 A32 -0.00193 -0.01451 -0.00013 0.49166 59 A33 -0.02928 0.00479 0.00008 0.54177 60 A34 0.03121 0.00979 0.00054 0.60618 61 A35 0.05657 -0.05634 0.00081 0.67136 62 A36 0.01715 -0.01963 0.00001 1.14575 63 A37 0.07048 -0.06122 0.00057 1.16108 64 A38 -0.01076 0.02059 0.000001000.00000 65 A39 -0.00226 0.02643 0.000001000.00000 66 A40 -0.07207 0.03635 0.000001000.00000 67 A41 0.01821 -0.00973 0.000001000.00000 68 A42 0.07374 -0.07326 0.000001000.00000 69 A43 0.08855 -0.05471 0.000001000.00000 70 A44 -0.00401 0.01935 0.000001000.00000 71 A45 -0.07757 0.03803 0.000001000.00000 72 A46 0.00013 0.00449 0.000001000.00000 73 A47 -0.00621 -0.01472 0.000001000.00000 74 A48 -0.02774 0.00279 0.000001000.00000 75 A49 0.03399 0.01172 0.000001000.00000 76 A50 0.02340 -0.01142 0.000001000.00000 77 A51 -0.01057 0.03930 0.000001000.00000 78 D1 -0.05474 0.01156 0.000001000.00000 79 D2 -0.01645 0.01121 0.000001000.00000 80 D3 0.12633 -0.11925 0.000001000.00000 81 D4 0.16461 -0.11960 0.000001000.00000 82 D5 0.02703 -0.03994 0.000001000.00000 83 D6 0.06532 -0.04029 0.000001000.00000 84 D7 -0.13787 0.11228 0.000001000.00000 85 D8 -0.13526 0.09409 0.000001000.00000 86 D9 -0.12731 0.08964 0.000001000.00000 87 D10 0.03989 -0.01592 0.000001000.00000 88 D11 0.04250 -0.03410 0.000001000.00000 89 D12 0.05046 -0.03856 0.000001000.00000 90 D13 -0.06388 0.03211 0.000001000.00000 91 D14 -0.06128 0.01393 0.000001000.00000 92 D15 -0.05332 0.00948 0.000001000.00000 93 D16 0.03350 -0.00136 0.000001000.00000 94 D17 0.01013 0.00459 0.000001000.00000 95 D18 -0.00213 0.01017 0.000001000.00000 96 D19 0.01716 0.00017 0.000001000.00000 97 D20 -0.00621 0.00612 0.000001000.00000 98 D21 -0.01846 0.01170 0.000001000.00000 99 D22 0.03664 -0.01833 0.000001000.00000 100 D23 0.01327 -0.01238 0.000001000.00000 101 D24 0.00102 -0.00680 0.000001000.00000 102 D25 0.04054 -0.01873 0.000001000.00000 103 D26 0.00925 -0.02154 0.000001000.00000 104 D27 -0.12445 0.12722 0.000001000.00000 105 D28 -0.15575 0.12441 0.000001000.00000 106 D29 -0.04474 0.04440 0.000001000.00000 107 D30 -0.07603 0.04159 0.000001000.00000 108 D31 0.07549 -0.10286 0.000001000.00000 109 D32 0.08951 -0.10363 0.000001000.00000 110 D33 0.09739 -0.12217 0.000001000.00000 111 D34 -0.08619 0.03785 0.000001000.00000 112 D35 -0.07217 0.03708 0.000001000.00000 113 D36 -0.06429 0.01854 0.000001000.00000 114 D37 -0.00373 -0.02625 0.000001000.00000 115 D38 0.01030 -0.02702 0.000001000.00000 116 D39 0.01817 -0.04556 0.000001000.00000 117 D40 0.04744 -0.01935 0.000001000.00000 118 D41 0.03508 -0.01698 0.000001000.00000 119 D42 0.07232 -0.01731 0.000001000.00000 120 D43 0.06089 -0.01946 0.000001000.00000 121 D44 0.04854 -0.01709 0.000001000.00000 122 D45 0.08578 -0.01742 0.000001000.00000 123 D46 0.04250 0.00037 0.000001000.00000 124 D47 0.03015 0.00274 0.000001000.00000 125 D48 0.06738 0.00241 0.000001000.00000 126 D49 0.01352 -0.00585 0.000001000.00000 127 D50 -0.02304 -0.01064 0.000001000.00000 128 D51 0.04316 0.00183 0.000001000.00000 129 D52 0.00660 -0.00296 0.000001000.00000 130 D53 0.03783 -0.05000 0.000001000.00000 131 D54 0.02819 -0.03245 0.000001000.00000 132 D55 0.00922 -0.02720 0.000001000.00000 133 D56 0.02856 0.00566 0.000001000.00000 134 D57 0.02366 0.02287 0.000001000.00000 135 D58 0.01204 0.02515 0.000001000.00000 136 D59 0.05285 -0.00422 0.000001000.00000 137 D60 0.04795 0.01298 0.000001000.00000 138 D61 0.03633 0.01526 0.000001000.00000 139 D62 0.03266 -0.01475 0.000001000.00000 140 D63 0.02777 0.00245 0.000001000.00000 141 D64 0.01615 0.00473 0.000001000.00000 142 D65 0.09841 -0.05363 0.000001000.00000 143 D66 -0.02664 0.02434 0.000001000.00000 144 D67 0.00948 -0.01205 0.000001000.00000 145 D68 -0.13564 0.11710 0.000001000.00000 146 D69 -0.02725 0.01289 0.000001000.00000 147 D70 0.00887 -0.02350 0.000001000.00000 148 D71 -0.13625 0.10566 0.000001000.00000 149 D72 -0.00696 0.03723 0.000001000.00000 150 D73 -0.00681 0.04604 0.000001000.00000 151 D74 -0.02875 -0.00213 0.000001000.00000 152 D75 0.05798 -0.07980 0.000001000.00000 153 D76 -0.12202 0.06028 0.000001000.00000 154 D77 -0.09370 0.05992 0.000001000.00000 155 D78 -0.00697 -0.01774 0.000001000.00000 156 D79 -0.18697 0.12233 0.000001000.00000 157 D80 0.04101 -0.08450 0.000001000.00000 158 D81 0.12774 -0.16217 0.000001000.00000 159 D82 -0.05226 -0.02209 0.000001000.00000 160 D83 0.09427 -0.11417 0.000001000.00000 161 D84 -0.05636 0.04005 0.000001000.00000 162 D85 0.04607 0.00977 0.000001000.00000 163 D86 0.04989 -0.00749 0.000001000.00000 164 D87 0.00251 0.04233 0.000001000.00000 165 D88 0.00633 0.02507 0.000001000.00000 166 D89 0.18970 -0.09438 0.000001000.00000 167 D90 0.19353 -0.11163 0.000001000.00000 168 D91 0.00314 -0.04964 0.000001000.00000 169 D92 0.00079 -0.03638 0.000001000.00000 RFO step: Lambda0=1.648101840D-04 Lambda=-6.60048614D-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)= 0.02619806 RMS(Int)= 0.00462200 Iteration 2 RMS(Cart)= 0.00481669 RMS(Int)= 0.00020782 Iteration 3 RMS(Cart)= 0.00001119 RMS(Int)= 0.00020758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62166 0.00031 0.00000 0.00340 0.00335 2.62501 R2 2.08299 0.00010 0.00000 0.00017 0.00017 2.08316 R3 2.81185 0.00007 0.00000 0.00029 0.00029 2.81214 R4 4.21920 0.00083 0.00000 -0.03192 -0.03183 4.18737 R5 2.62729 0.00031 0.00000 0.00338 0.00330 2.63059 R6 2.08260 0.00008 0.00000 0.00037 0.00037 2.08298 R7 2.81641 -0.00009 0.00000 -0.00069 -0.00085 2.81557 R8 4.17295 0.00148 0.00000 -0.03984 -0.03966 4.13329 R9 2.65419 0.00061 0.00000 -0.00458 -0.00472 2.64948 R10 2.07943 0.00007 0.00000 0.00010 0.00010 2.07953 R11 2.07918 0.00007 0.00000 0.00034 0.00034 2.07951 R12 2.11550 0.00030 0.00000 0.00122 0.00086 2.11636 R13 2.13280 0.00009 0.00000 -0.00026 -0.00026 2.13254 R14 2.87532 -0.00007 0.00000 0.00022 0.00015 2.87547 R15 5.40886 -0.00534 0.00000 -0.26521 -0.26526 5.14360 R16 2.13046 0.00006 0.00000 -0.00038 -0.00038 2.13008 R17 2.11985 0.00005 0.00000 0.00069 0.00069 2.12053 R18 2.82513 -0.00019 0.00000 -0.00495 -0.00492 2.82021 R19 2.66438 0.00021 0.00000 0.00069 0.00066 2.66504 R20 2.31306 0.00040 0.00000 0.00002 0.00002 2.31308 R21 2.65034 -0.00004 0.00000 0.00512 0.00537 2.65572 R22 2.07016 -0.00007 0.00000 -0.00165 -0.00131 2.06885 R23 2.80682 -0.00019 0.00000 -0.00409 -0.00409 2.80273 R24 2.06426 0.00016 0.00000 0.00067 0.00067 2.06493 R25 2.66846 0.00019 0.00000 0.00101 0.00095 2.66940 R26 2.31451 0.00027 0.00000 -0.00019 -0.00019 2.31432 A1 2.11148 0.00000 0.00000 -0.00497 -0.00505 2.10644 A2 2.08927 0.00025 0.00000 0.00498 0.00502 2.09429 A3 1.67131 -0.00022 0.00000 0.00357 0.00359 1.67490 A4 2.01947 0.00015 0.00000 0.00379 0.00377 2.02324 A5 1.70255 -0.00029 0.00000 0.00199 0.00201 1.70456 A6 1.67040 -0.00056 0.00000 -0.01603 -0.01601 1.65440 A7 2.10866 0.00008 0.00000 -0.00175 -0.00180 2.10687 A8 2.07506 0.00019 0.00000 0.00345 0.00345 2.07851 A9 1.62261 -0.00027 0.00000 0.00576 0.00583 1.62843 A10 2.02209 0.00012 0.00000 0.00169 0.00168 2.02377 A11 1.69122 -0.00017 0.00000 0.00386 0.00383 1.69505 A12 1.76975 -0.00050 0.00000 -0.01829 -0.01826 1.75149 A13 2.06374 0.00000 0.00000 -0.00017 -0.00023 2.06351 A14 2.11242 0.00001 0.00000 -0.00161 -0.00160 2.11082 A15 2.09887 -0.00006 0.00000 0.00078 0.00079 2.09967 A16 2.06126 0.00002 0.00000 0.00223 0.00220 2.06346 A17 2.11462 -0.00001 0.00000 -0.00301 -0.00301 2.11161 A18 2.09789 -0.00006 0.00000 -0.00012 -0.00012 2.09778 A19 1.96293 -0.00011 0.00000 -0.00806 -0.00840 1.95452 A20 1.85368 -0.00010 0.00000 0.00193 0.00195 1.85563 A21 1.98277 0.00025 0.00000 0.00206 0.00213 1.98490 A22 1.83360 0.00000 0.00000 0.00481 0.00487 1.83847 A23 1.91982 0.00006 0.00000 0.00126 0.00145 1.92128 A24 1.90286 -0.00013 0.00000 -0.00158 -0.00159 1.90127 A25 1.61523 0.00015 0.00000 0.01462 0.01380 1.62903 A26 1.98356 0.00014 0.00000 -0.00092 -0.00110 1.98246 A27 1.85965 0.00002 0.00000 0.00540 0.00548 1.86513 A28 1.92734 0.00002 0.00000 -0.00154 -0.00152 1.92582 A29 1.89710 -0.00006 0.00000 0.00166 0.00169 1.89879 A30 1.92850 -0.00006 0.00000 -0.00177 -0.00171 1.92679 A31 1.86218 -0.00007 0.00000 -0.00262 -0.00264 1.85954 A32 1.90649 -0.00014 0.00000 -0.00031 -0.00024 1.90624 A33 2.36954 0.00019 0.00000 0.00124 0.00120 2.37074 A34 2.00713 -0.00006 0.00000 -0.00094 -0.00097 2.00616 A35 1.69367 0.00180 0.00000 0.03557 0.03520 1.72887 A36 1.85187 -0.00010 0.00000 0.00863 0.00846 1.86034 A37 1.70746 -0.00217 0.00000 -0.06050 -0.06049 1.64696 A38 1.86084 0.00010 0.00000 0.00033 0.00016 1.86101 A39 2.02159 0.00045 0.00000 0.02323 0.02378 2.04538 A40 2.22850 0.00005 0.00000 -0.00541 -0.00639 2.22211 A41 1.88203 0.00018 0.00000 -0.00277 -0.00276 1.87926 A42 1.58479 0.00165 0.00000 0.04242 0.04221 1.62700 A43 1.64556 -0.00232 0.00000 -0.04216 -0.04261 1.60295 A44 1.87488 0.00012 0.00000 0.00021 0.00023 1.87511 A45 2.22728 -0.00024 0.00000 -0.00804 -0.00875 2.21852 A46 2.08380 0.00062 0.00000 0.01505 0.01557 2.09938 A47 1.90528 -0.00015 0.00000 -0.00097 -0.00097 1.90431 A48 2.37268 0.00016 0.00000 0.00185 0.00185 2.37453 A49 2.00512 0.00000 0.00000 -0.00085 -0.00085 2.00427 A50 1.87591 0.00008 0.00000 0.00142 0.00139 1.87730 A51 1.52837 0.00246 0.00000 0.07715 0.07803 1.60640 D1 -2.92982 0.00036 0.00000 0.00072 0.00072 -2.92910 D2 0.06500 -0.00007 0.00000 -0.00628 -0.00627 0.05872 D3 0.60149 -0.00086 0.00000 -0.01141 -0.01139 0.59010 D4 -2.68688 -0.00129 0.00000 -0.01840 -0.01839 -2.70527 D5 -1.14279 -0.00012 0.00000 0.00419 0.00419 -1.13860 D6 1.85203 -0.00056 0.00000 -0.00280 -0.00281 1.84922 D7 -0.54643 0.00096 0.00000 0.01553 0.01555 -0.53088 D8 1.54242 0.00098 0.00000 0.02068 0.02070 1.56312 D9 -2.72493 0.00092 0.00000 0.01980 0.01985 -2.70509 D10 2.96506 -0.00016 0.00000 0.00595 0.00593 2.97099 D11 -1.22928 -0.00014 0.00000 0.01110 0.01109 -1.21820 D12 0.78655 -0.00021 0.00000 0.01022 0.01023 0.79678 D13 1.19837 0.00042 0.00000 0.01114 0.01113 1.20950 D14 -2.99597 0.00044 0.00000 0.01629 0.01629 -2.97968 D15 -0.98014 0.00038 0.00000 0.01541 0.01543 -0.96471 D16 0.89233 0.00011 0.00000 0.00462 0.00462 0.89696 D17 -1.00320 -0.00061 0.00000 -0.00985 -0.01002 -1.01322 D18 -3.08984 -0.00125 0.00000 -0.02649 -0.02608 -3.11592 D19 3.02790 0.00000 0.00000 0.00071 0.00064 3.02854 D20 1.13237 -0.00072 0.00000 -0.01377 -0.01400 1.11837 D21 -0.95427 -0.00136 0.00000 -0.03041 -0.03006 -0.98434 D22 -1.21438 -0.00001 0.00000 0.00175 0.00170 -1.21268 D23 -3.10991 -0.00073 0.00000 -0.01273 -0.01294 -3.12286 D24 1.08663 -0.00137 0.00000 -0.02937 -0.02900 1.05763 D25 2.96221 -0.00027 0.00000 0.00059 0.00064 2.96286 D26 -0.04279 0.00015 0.00000 0.00889 0.00891 -0.03388 D27 -0.60873 0.00078 0.00000 0.00995 0.00995 -0.59878 D28 2.66945 0.00120 0.00000 0.01825 0.01822 2.68766 D29 1.21956 0.00008 0.00000 -0.00720 -0.00714 1.21242 D30 -1.78544 0.00050 0.00000 0.00109 0.00112 -1.78432 D31 2.80728 -0.00029 0.00000 -0.00828 -0.00817 2.79911 D32 -1.47939 -0.00040 0.00000 -0.00548 -0.00548 -1.48488 D33 0.61213 -0.00048 0.00000 -0.00495 -0.00489 0.60723 D34 -0.74286 0.00070 0.00000 -0.00023 -0.00017 -0.74303 D35 1.25365 0.00058 0.00000 0.00256 0.00252 1.25617 D36 -2.93802 0.00050 0.00000 0.00309 0.00311 -2.93491 D37 1.06402 0.00027 0.00000 -0.00523 -0.00517 1.05885 D38 3.06053 0.00015 0.00000 -0.00243 -0.00248 3.05805 D39 -1.13113 0.00007 0.00000 -0.00190 -0.00189 -1.13302 D40 0.75970 0.00069 0.00000 0.02576 0.02611 0.78581 D41 -1.15333 -0.00003 0.00000 0.01092 0.01094 -1.14239 D42 2.80861 0.00109 0.00000 0.04477 0.04437 2.85299 D43 -1.36147 0.00068 0.00000 0.02601 0.02636 -1.33511 D44 3.00868 -0.00004 0.00000 0.01117 0.01120 3.01988 D45 0.68744 0.00108 0.00000 0.04503 0.04463 0.73207 D46 2.85873 0.00072 0.00000 0.02760 0.02794 2.88667 D47 0.94570 0.00001 0.00000 0.01276 0.01278 0.95848 D48 -1.37554 0.00113 0.00000 0.04661 0.04621 -1.32934 D49 -0.00929 -0.00006 0.00000 -0.00108 -0.00110 -0.01039 D50 -3.00557 0.00037 0.00000 0.00610 0.00610 -2.99947 D51 2.99681 -0.00047 0.00000 -0.00950 -0.00950 2.98731 D52 0.00053 -0.00004 0.00000 -0.00232 -0.00231 -0.00177 D53 -0.56881 -0.00043 0.00000 -0.00212 -0.00231 -0.57112 D54 -2.57752 -0.00026 0.00000 -0.00326 -0.00330 -2.58082 D55 1.66008 -0.00014 0.00000 -0.00466 -0.00484 1.65524 D56 -0.04619 -0.00032 0.00000 -0.00671 -0.00676 -0.05295 D57 -2.11363 -0.00038 0.00000 -0.01405 -0.01413 -2.12775 D58 2.13170 -0.00024 0.00000 -0.01086 -0.01096 2.12074 D59 -2.26404 -0.00041 0.00000 0.00149 0.00167 -2.26236 D60 1.95170 -0.00048 0.00000 -0.00586 -0.00569 1.94601 D61 -0.08615 -0.00033 0.00000 -0.00267 -0.00253 -0.08868 D62 2.01719 -0.00037 0.00000 -0.00407 -0.00406 2.01313 D63 -0.05025 -0.00044 0.00000 -0.01142 -0.01143 -0.06168 D64 -2.08811 -0.00029 0.00000 -0.00823 -0.00826 -2.09637 D65 -0.39312 -0.00020 0.00000 -0.00112 -0.00177 -0.39488 D66 -1.95704 -0.00035 0.00000 -0.00939 -0.00944 -1.96647 D67 -0.05148 0.00022 0.00000 0.01268 0.01267 -0.03881 D68 2.54144 0.00107 0.00000 0.03532 0.03514 2.57659 D69 1.19373 0.00000 0.00000 -0.00763 -0.00762 1.18612 D70 3.09929 0.00057 0.00000 0.01445 0.01449 3.11378 D71 -0.59097 0.00142 0.00000 0.03708 0.03696 -0.55401 D72 0.04184 -0.00024 0.00000 -0.01529 -0.01535 0.02649 D73 -3.10682 -0.00051 0.00000 -0.01664 -0.01674 -3.12356 D74 0.14377 -0.00005 0.00000 -0.00831 -0.00840 0.13537 D75 1.83119 0.00189 0.00000 0.03780 0.03756 1.86875 D76 -1.78129 0.00321 0.00000 0.05879 0.05853 -1.72277 D77 -1.64813 -0.00204 0.00000 -0.05092 -0.05073 -1.69886 D78 0.03929 -0.00010 0.00000 -0.00481 -0.00477 0.03453 D79 2.70999 0.00122 0.00000 0.01617 0.01620 2.72619 D80 2.12848 -0.00319 0.00000 -0.08958 -0.08926 2.03922 D81 -2.46728 -0.00125 0.00000 -0.04347 -0.04330 -2.51058 D82 0.20341 0.00006 0.00000 -0.02248 -0.02234 0.18108 D83 2.44210 0.00097 0.00000 0.01996 0.02029 2.46240 D84 -1.38297 0.00209 0.00000 0.05361 0.05386 -1.32911 D85 1.88703 0.00072 0.00000 0.00700 0.00720 1.89424 D86 -1.27147 0.00054 0.00000 0.00990 0.01007 -1.26139 D87 -0.01518 -0.00004 0.00000 -0.00438 -0.00447 -0.01964 D88 3.10951 -0.00022 0.00000 -0.00148 -0.00160 3.10791 D89 -2.73160 -0.00097 0.00000 -0.01641 -0.01635 -2.74794 D90 0.39309 -0.00115 0.00000 -0.01351 -0.01348 0.37961 D91 -0.01730 0.00018 0.00000 0.01231 0.01239 -0.00491 D92 3.13725 0.00031 0.00000 0.01006 0.01017 -3.13577 Item Value Threshold Converged? Maximum Force 0.005338 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.181806 0.001800 NO RMS Displacement 0.029207 0.001200 NO Predicted change in Energy=-2.961533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339964 1.356795 0.092428 2 6 0 -1.375663 -1.356668 0.236947 3 6 0 -1.040012 -0.639468 1.381832 4 6 0 -1.028276 0.760566 1.307725 5 1 0 -1.152706 2.430642 -0.071863 6 1 0 -1.237299 -2.449461 0.196413 7 1 0 -0.660348 -1.151191 2.279029 8 1 0 -0.640456 1.356020 2.147950 9 6 0 -2.386071 -0.792090 -0.701258 10 1 0 -2.317395 -1.254150 -1.719110 11 1 0 -3.395956 -1.098761 -0.301781 12 6 0 -2.338678 0.724784 -0.811807 13 1 0 -3.346807 1.141256 -0.527582 14 1 0 -2.153335 1.033866 -1.874496 15 6 0 1.441439 -1.044356 0.310218 16 6 0 0.471409 -0.810927 -0.799642 17 6 0 0.421181 0.578536 -1.004256 18 6 0 1.385811 1.201151 -0.065353 19 8 0 1.990280 0.190248 0.714453 20 1 0 0.377873 -1.596963 -1.555922 21 1 0 0.126782 1.100161 -1.918181 22 8 0 1.860815 -2.019837 0.919153 23 8 0 1.774549 2.337455 0.174548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.717543 0.000000 3 C 2.395329 1.392049 0.000000 4 C 1.389095 2.397899 1.402043 0.000000 5 H 1.102363 3.806415 3.398751 2.169770 0.000000 6 H 3.809060 1.102264 2.172606 3.403377 4.888204 7 H 3.396041 2.173475 1.100440 2.175688 4.312614 8 H 2.171286 3.398696 2.174523 1.100431 2.518885 9 C 2.518329 1.489934 2.484841 2.879298 3.507610 10 H 3.324766 2.173368 3.409601 3.857801 4.200906 11 H 3.226803 2.106734 2.931890 3.413724 4.188283 12 C 1.488123 2.521849 2.891327 2.492157 2.205448 13 H 2.111466 3.272543 3.483984 2.981419 2.585397 14 H 2.152822 3.282928 3.826644 3.386292 2.490327 15 C 3.680918 2.835308 2.733110 3.217492 4.353296 16 C 2.962411 2.187242 2.659440 3.026489 3.697997 17 C 2.215860 2.917919 3.051563 2.734834 2.603225 18 C 2.734771 3.776184 3.371475 2.811988 2.820596 19 O 3.583054 3.735042 3.211930 3.128725 3.939039 20 H 3.793772 2.519327 3.399646 3.966821 4.557050 21 H 2.501950 3.596933 3.908683 3.443247 2.610778 22 O 4.725474 3.373424 3.245656 4.028458 5.465362 23 O 3.266286 4.855334 4.270990 3.409765 2.939085 6 7 8 9 10 6 H 0.000000 7 H 2.521045 0.000000 8 H 4.318148 2.510714 0.000000 9 C 2.207345 3.462541 3.972346 0.000000 10 H 2.502919 4.329147 4.957747 1.119928 0.000000 11 H 2.594685 3.761234 4.429436 1.128493 1.787809 12 C 3.507902 3.986144 3.470242 1.521635 2.177115 13 H 4.226990 4.511036 3.811684 2.165872 2.866600 14 H 4.154679 4.924962 4.309600 2.182835 2.299147 15 C 3.027029 2.881863 3.670606 3.966933 4.276799 16 C 2.568385 3.297706 3.823637 2.859236 2.969730 17 C 3.655260 3.865440 3.415840 3.138645 3.371876 18 C 4.502910 3.900821 3.004739 4.313291 4.741007 19 O 4.201630 3.357556 3.214765 4.703369 5.154083 20 H 2.531049 3.997932 4.845180 3.002942 2.721877 21 H 4.351096 4.827497 4.145785 3.372824 3.399471 22 O 3.210177 2.993337 4.377523 4.708411 5.000414 23 O 5.655640 4.746389 3.269522 5.279379 5.764509 11 12 13 14 15 11 H 0.000000 12 C 2.168704 0.000000 13 H 2.251905 1.127190 0.000000 14 H 2.926711 1.122136 1.802799 0.000000 15 C 4.876258 4.321814 5.329738 4.691948 0.000000 16 C 3.909889 3.202365 4.296954 3.383468 1.492392 17 C 4.228160 2.770424 3.839480 2.755499 2.324338 18 C 5.311383 3.828308 4.755515 3.978258 2.277378 19 O 5.630792 4.621156 5.561616 4.958215 1.410277 20 H 4.007850 3.650186 4.735881 3.664664 2.217887 21 H 4.456196 2.728271 3.741828 2.281499 3.360511 22 O 5.474733 5.307062 6.261380 5.765672 1.224027 23 O 6.226442 4.526835 5.305861 4.618029 3.400884 16 17 18 19 20 16 C 0.000000 17 C 1.405346 0.000000 18 C 2.328898 1.483138 0.000000 19 O 2.366813 2.359407 1.412588 0.000000 20 H 1.094789 2.244773 3.326737 3.308864 0.000000 21 H 2.241016 1.092713 2.242392 3.351318 2.732902 22 O 2.519160 3.538868 3.401418 2.223317 2.916150 23 O 3.543942 2.512962 1.224686 2.224530 4.519389 21 22 23 21 H 0.000000 22 O 4.559793 0.000000 23 O 2.936928 4.421297 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 -1.213152 -1.330494 -0.425580 2 6 0 -1.354296 1.369003 -0.146590 3 6 0 -0.783710 0.854762 -1.307532 4 6 0 -0.717370 -0.538118 -1.453163 5 1 0 -1.006457 -2.413004 -0.400010 6 1 0 -1.278829 2.442959 0.089859 7 1 0 -0.274240 1.513158 -2.027199 8 1 0 -0.156247 -0.980996 -2.289792 9 6 0 -2.488269 0.639800 0.487658 10 1 0 -2.626342 0.930778 1.560274 11 1 0 -3.423550 0.988318 -0.038916 12 6 0 -2.387763 -0.873602 0.365652 13 1 0 -3.306852 -1.257175 -0.162271 14 1 0 -2.381746 -1.348389 1.382378 15 6 0 1.441855 1.126389 0.255467 16 6 0 0.300565 0.696588 1.115678 17 6 0 0.282041 -0.708339 1.086822 18 6 0 1.428942 -1.150951 0.257116 19 8 0 2.113874 -0.015047 -0.228676 20 1 0 0.034395 1.346747 1.955327 21 1 0 -0.146185 -1.377613 1.836965 22 8 0 1.915928 2.195953 -0.104434 23 8 0 1.909321 -2.225282 -0.081862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659027 0.8731000 0.6591892 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6914758914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000743 -0.001777 -0.000584 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6422225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8864883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1701. Iteration 1 A*A^-1 deviation from orthogonality is 6.58D-15 for 1698 340. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1701. Iteration 1 A^-1*A deviation from orthogonality is 8.11D-13 for 1338 1216. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.613193358280E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8044532. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.05D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.82D-02 Max=3.05D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=6.97D-03 Max=1.08D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.64D-03 Max=2.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.09D-04 Max=2.08D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.26D-05 Max=3.20D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.96D-06 Max=1.03D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.25D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=1.97D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=3.85D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.32D-09 Max=5.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 140.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002921264 0.001053365 -0.000061926 2 6 -0.002430336 -0.001352346 -0.000052000 3 6 -0.000799703 0.000273291 0.000082607 4 6 -0.000330287 -0.000354281 -0.000120896 5 1 0.000486226 0.000053325 0.000474600 6 1 0.000690023 0.000019027 0.000244584 7 1 0.000723587 0.000051986 -0.000228581 8 1 0.000685492 -0.000088296 -0.000203308 9 6 0.000473486 0.000115681 -0.000577715 10 1 0.003922364 -0.000765048 -0.000449173 11 1 0.000041912 0.000138140 0.000349620 12 6 0.000640363 -0.000199252 -0.000340924 13 1 -0.000095178 0.000309930 -0.000701078 14 1 0.000415243 -0.000322399 -0.000046745 15 6 -0.000272052 -0.000402872 -0.000255310 16 6 0.006511166 0.000773450 0.000742466 17 6 0.003746933 0.000079697 0.000718662 18 6 -0.000124526 0.000302805 -0.000407297 19 8 -0.000489633 0.000073797 0.000546517 20 1 -0.009074112 0.000906706 0.000463843 21 1 -0.002998457 -0.000503600 0.000539077 22 8 0.000833113 -0.000261991 -0.000501751 23 8 0.000365639 0.000098886 -0.000215271 ------------------------------------------------------------------- Cartesian Forces: Max 0.009074112 RMS 0.001668650 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004091665 RMS 0.000565806 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05291 0.00079 0.00192 0.00827 0.00840 Eigenvalues --- 0.00896 0.01101 0.01162 0.01321 0.01646 Eigenvalues --- 0.01792 0.02079 0.02306 0.02521 0.02642 Eigenvalues --- 0.03007 0.03223 0.03321 0.03416 0.03560 Eigenvalues --- 0.03769 0.03823 0.04091 0.04489 0.04917 Eigenvalues --- 0.05227 0.05757 0.05959 0.06463 0.07795 Eigenvalues --- 0.08409 0.08781 0.10930 0.11099 0.11331 Eigenvalues --- 0.12450 0.14077 0.16014 0.16325 0.24721 Eigenvalues --- 0.29863 0.30002 0.30941 0.31713 0.32631 Eigenvalues --- 0.33788 0.34685 0.35118 0.35212 0.35779 Eigenvalues --- 0.36151 0.37193 0.37243 0.38225 0.39494 Eigenvalues --- 0.39771 0.42161 0.49285 0.53892 0.60388 Eigenvalues --- 0.67018 1.14617 1.161661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R21 D27 1 0.55072 0.53956 -0.15655 -0.13353 0.12715 D28 D79 D33 R5 R9 1 0.12369 0.12293 -0.12156 -0.12048 0.12015 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06112 -0.11588 0.00193 -0.05291 2 R2 -0.00454 -0.00174 -0.00066 0.00079 3 R3 0.03346 -0.00656 -0.00284 0.00192 4 R4 -0.43978 0.53956 -0.00314 0.00827 5 R5 0.05756 -0.12048 0.00211 0.00840 6 R6 -0.00449 -0.00190 -0.00216 0.00896 7 R7 0.03844 -0.01365 -0.00059 0.01101 8 R8 -0.44900 0.55072 -0.00039 0.01162 9 R9 -0.04792 0.12015 0.00222 0.01321 10 R10 -0.00696 -0.00041 0.00062 0.01646 11 R11 -0.00695 -0.00046 -0.00290 0.01792 12 R12 -0.01557 0.00070 0.00048 0.02079 13 R13 -0.01698 0.00103 0.00123 0.02306 14 R14 0.02578 0.00571 -0.00155 0.02521 15 R15 -0.10462 0.09462 -0.00150 0.02642 16 R16 -0.01610 0.00062 -0.00071 0.03007 17 R17 -0.01257 -0.00089 -0.00030 0.03223 18 R18 0.01360 0.01245 -0.00009 0.03321 19 R19 -0.00121 0.00304 0.00049 0.03416 20 R20 -0.01285 -0.00604 0.00005 0.03560 21 R21 0.06676 -0.13353 0.00014 0.03769 22 R22 0.00672 -0.00334 0.00005 0.03823 23 R23 0.01510 0.01732 0.00013 0.04091 24 R24 0.00201 -0.00223 -0.00045 0.04489 25 R25 -0.00414 0.00080 -0.00008 0.04917 26 R26 -0.01318 -0.00701 0.00056 0.05227 27 A1 -0.03208 0.01752 0.00002 0.05757 28 A2 -0.02126 0.03125 0.00022 0.05959 29 A3 0.02829 -0.04726 0.00002 0.06463 30 A4 -0.00671 -0.00570 -0.00003 0.07795 31 A5 0.06019 -0.02123 0.00002 0.08409 32 A6 0.07761 -0.04924 -0.00008 0.08781 33 A7 -0.02787 0.01347 -0.00015 0.10930 34 A8 -0.02622 0.03821 0.00000 0.11099 35 A9 0.04803 -0.04713 0.00002 0.11331 36 A10 -0.00771 0.00232 -0.00005 0.12450 37 A11 0.05070 -0.02995 -0.00002 0.14077 38 A12 0.05261 -0.05538 -0.00006 0.16014 39 A13 -0.01901 0.01693 0.00008 0.16325 40 A14 0.00291 0.02267 -0.00024 0.24721 41 A15 0.02020 -0.03874 0.00025 0.29863 42 A16 -0.01670 0.01338 0.00012 0.30002 43 A17 0.00341 0.02356 0.00000 0.30941 44 A18 0.01856 -0.03646 0.00000 0.31713 45 A19 -0.00521 -0.00525 -0.00006 0.32631 46 A20 0.00508 -0.01805 0.00002 0.33788 47 A21 -0.01650 0.01593 0.00012 0.34685 48 A22 0.01140 0.00961 -0.00002 0.35118 49 A23 -0.00297 0.00872 -0.00005 0.35212 50 A24 0.01141 -0.01290 0.00004 0.35779 51 A25 -0.02653 0.06602 0.00000 0.36151 52 A26 -0.03289 0.01564 0.00004 0.37193 53 A27 0.01379 -0.01434 0.00007 0.37243 54 A28 0.00023 0.00190 0.00001 0.38225 55 A29 0.00979 -0.01537 -0.00020 0.39494 56 A30 0.01110 0.00801 -0.00010 0.39771 57 A31 0.00025 0.00221 -0.00003 0.42161 58 A32 -0.00158 -0.01404 -0.00011 0.49285 59 A33 -0.03009 0.00435 0.00002 0.53892 60 A34 0.03167 0.00978 0.00036 0.60388 61 A35 0.04716 -0.04169 0.00056 0.67018 62 A36 0.01470 -0.01792 0.00000 1.14617 63 A37 0.08517 -0.07169 0.00035 1.16166 64 A38 -0.01092 0.02093 0.000001000.00000 65 A39 -0.00684 0.02040 0.000001000.00000 66 A40 -0.06782 0.03618 0.000001000.00000 67 A41 0.01990 -0.01112 0.000001000.00000 68 A42 0.06284 -0.05703 0.000001000.00000 69 A43 0.09811 -0.06636 0.000001000.00000 70 A44 -0.00499 0.01959 0.000001000.00000 71 A45 -0.07190 0.03867 0.000001000.00000 72 A46 -0.00427 0.00164 0.000001000.00000 73 A47 -0.00532 -0.01396 0.000001000.00000 74 A48 -0.02892 0.00234 0.000001000.00000 75 A49 0.03426 0.01147 0.000001000.00000 76 A50 0.02306 -0.01264 0.000001000.00000 77 A51 -0.02843 0.04786 0.000001000.00000 78 D1 -0.05512 0.01146 0.000001000.00000 79 D2 -0.01459 0.01170 0.000001000.00000 80 D3 0.13024 -0.11929 0.000001000.00000 81 D4 0.17077 -0.11906 0.000001000.00000 82 D5 0.02653 -0.03939 0.000001000.00000 83 D6 0.06705 -0.03915 0.000001000.00000 84 D7 -0.14292 0.11319 0.000001000.00000 85 D8 -0.14116 0.09372 0.000001000.00000 86 D9 -0.13310 0.08935 0.000001000.00000 87 D10 0.03907 -0.01595 0.000001000.00000 88 D11 0.04083 -0.03543 0.000001000.00000 89 D12 0.04889 -0.03979 0.000001000.00000 90 D13 -0.06719 0.03415 0.000001000.00000 91 D14 -0.06543 0.01467 0.000001000.00000 92 D15 -0.05737 0.01031 0.000001000.00000 93 D16 0.03179 -0.00177 0.000001000.00000 94 D17 0.01119 -0.00029 0.000001000.00000 95 D18 0.00279 0.00766 0.000001000.00000 96 D19 0.01761 0.00125 0.000001000.00000 97 D20 -0.00299 0.00273 0.000001000.00000 98 D21 -0.01139 0.01069 0.000001000.00000 99 D22 0.03557 -0.01757 0.000001000.00000 100 D23 0.01497 -0.01608 0.000001000.00000 101 D24 0.00657 -0.00813 0.000001000.00000 102 D25 0.04070 -0.01923 0.000001000.00000 103 D26 0.00689 -0.02269 0.000001000.00000 104 D27 -0.12788 0.12715 0.000001000.00000 105 D28 -0.16169 0.12369 0.000001000.00000 106 D29 -0.04374 0.04267 0.000001000.00000 107 D30 -0.07754 0.03922 0.000001000.00000 108 D31 0.07804 -0.10113 0.000001000.00000 109 D32 0.09192 -0.10276 0.000001000.00000 110 D33 0.09979 -0.12156 0.000001000.00000 111 D34 -0.08721 0.04056 0.000001000.00000 112 D35 -0.07333 0.03892 0.000001000.00000 113 D36 -0.06546 0.02013 0.000001000.00000 114 D37 -0.00254 -0.02333 0.000001000.00000 115 D38 0.01134 -0.02497 0.000001000.00000 116 D39 0.01921 -0.04376 0.000001000.00000 117 D40 0.04306 -0.01411 0.000001000.00000 118 D41 0.03292 -0.01595 0.000001000.00000 119 D42 0.06316 -0.01633 0.000001000.00000 120 D43 0.05538 -0.01492 0.000001000.00000 121 D44 0.04523 -0.01677 0.000001000.00000 122 D45 0.07548 -0.01714 0.000001000.00000 123 D46 0.03697 0.00410 0.000001000.00000 124 D47 0.02682 0.00226 0.000001000.00000 125 D48 0.05706 0.00188 0.000001000.00000 126 D49 0.01389 -0.00640 0.000001000.00000 127 D50 -0.02495 -0.01206 0.000001000.00000 128 D51 0.04601 0.00229 0.000001000.00000 129 D52 0.00717 -0.00338 0.000001000.00000 130 D53 0.03937 -0.05237 0.000001000.00000 131 D54 0.02936 -0.03391 0.000001000.00000 132 D55 0.01112 -0.02840 0.000001000.00000 133 D56 0.03021 0.00438 0.000001000.00000 134 D57 0.02683 0.02315 0.000001000.00000 135 D58 0.01450 0.02495 0.000001000.00000 136 D59 0.05255 -0.00816 0.000001000.00000 137 D60 0.04916 0.01061 0.000001000.00000 138 D61 0.03684 0.01240 0.000001000.00000 139 D62 0.03409 -0.01720 0.000001000.00000 140 D63 0.03070 0.00157 0.000001000.00000 141 D64 0.01838 0.00337 0.000001000.00000 142 D65 0.09935 -0.05738 0.000001000.00000 143 D66 -0.02437 0.01727 0.000001000.00000 144 D67 0.00629 -0.01197 0.000001000.00000 145 D68 -0.14660 0.11760 0.000001000.00000 146 D69 -0.02546 0.00599 0.000001000.00000 147 D70 0.00519 -0.02325 0.000001000.00000 148 D71 -0.14770 0.10632 0.000001000.00000 149 D72 -0.00345 0.03616 0.000001000.00000 150 D73 -0.00299 0.04482 0.000001000.00000 151 D74 -0.02722 -0.00170 0.000001000.00000 152 D75 0.04822 -0.06196 0.000001000.00000 153 D76 -0.13940 0.07766 0.000001000.00000 154 D77 -0.08123 0.04357 0.000001000.00000 155 D78 -0.00578 -0.01669 0.000001000.00000 156 D79 -0.19340 0.12293 0.000001000.00000 157 D80 0.06479 -0.09629 0.000001000.00000 158 D81 0.14023 -0.15655 0.000001000.00000 159 D82 -0.04739 -0.01693 0.000001000.00000 160 D83 0.08767 -0.10376 0.000001000.00000 161 D84 -0.07559 0.04959 0.000001000.00000 162 D85 0.04609 0.01171 0.000001000.00000 163 D86 0.04872 -0.00243 0.000001000.00000 164 D87 0.00360 0.04032 0.000001000.00000 165 D88 0.00623 0.02618 0.000001000.00000 166 D89 0.19673 -0.09887 0.000001000.00000 167 D90 0.19936 -0.11301 0.000001000.00000 168 D91 0.00028 -0.04777 0.000001000.00000 169 D92 -0.00124 -0.03693 0.000001000.00000 RFO step: Lambda0=7.047662445D-05 Lambda=-3.96712890D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.02398523 RMS(Int)= 0.00532378 Iteration 2 RMS(Cart)= 0.00555235 RMS(Int)= 0.00012872 Iteration 3 RMS(Cart)= 0.00001489 RMS(Int)= 0.00012806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62501 0.00021 0.00000 0.00243 0.00242 2.62743 R2 2.08316 0.00006 0.00000 0.00011 0.00011 2.08327 R3 2.81214 0.00013 0.00000 0.00070 0.00070 2.81285 R4 4.18737 0.00071 0.00000 -0.02164 -0.02154 4.16583 R5 2.63059 0.00019 0.00000 0.00189 0.00187 2.63246 R6 2.08298 0.00006 0.00000 0.00043 0.00043 2.08341 R7 2.81557 0.00003 0.00000 -0.00025 -0.00037 2.81520 R8 4.13329 0.00087 0.00000 -0.02756 -0.02749 4.10580 R9 2.64948 0.00040 0.00000 -0.00340 -0.00344 2.64604 R10 2.07953 0.00004 0.00000 0.00005 0.00005 2.07958 R11 2.07951 0.00004 0.00000 0.00025 0.00025 2.07976 R12 2.11636 0.00031 0.00000 0.00131 0.00102 2.11738 R13 2.13254 0.00005 0.00000 -0.00079 -0.00079 2.13176 R14 2.87547 -0.00002 0.00000 0.00043 0.00033 2.87581 R15 5.14360 -0.00409 0.00000 -0.27575 -0.27581 4.86779 R16 2.13008 0.00002 0.00000 -0.00049 -0.00049 2.12959 R17 2.12053 0.00002 0.00000 0.00056 0.00056 2.12109 R18 2.82021 -0.00010 0.00000 -0.00464 -0.00463 2.81559 R19 2.66504 0.00013 0.00000 0.00072 0.00068 2.66572 R20 2.31308 0.00025 0.00000 0.00002 0.00002 2.31310 R21 2.65572 -0.00003 0.00000 0.00377 0.00395 2.65967 R22 2.06885 0.00000 0.00000 -0.00060 -0.00031 2.06854 R23 2.80273 -0.00008 0.00000 -0.00201 -0.00199 2.80073 R24 2.06493 0.00012 0.00000 0.00080 0.00080 2.06573 R25 2.66940 0.00013 0.00000 0.00066 0.00063 2.67003 R26 2.31432 0.00016 0.00000 -0.00024 -0.00024 2.31409 A1 2.10644 -0.00004 0.00000 -0.00458 -0.00461 2.10183 A2 2.09429 0.00013 0.00000 0.00286 0.00292 2.09720 A3 1.67490 -0.00004 0.00000 0.00340 0.00337 1.67826 A4 2.02324 0.00010 0.00000 0.00289 0.00286 2.02610 A5 1.70456 -0.00013 0.00000 0.00323 0.00327 1.70783 A6 1.65440 -0.00037 0.00000 -0.00999 -0.00997 1.64443 A7 2.10687 0.00004 0.00000 -0.00253 -0.00259 2.10427 A8 2.07851 0.00010 0.00000 0.00415 0.00419 2.08269 A9 1.62843 -0.00001 0.00000 0.01249 0.01251 1.64095 A10 2.02377 0.00006 0.00000 0.00058 0.00059 2.02436 A11 1.69505 -0.00007 0.00000 0.00523 0.00523 1.70028 A12 1.75149 -0.00040 0.00000 -0.02381 -0.02381 1.72768 A13 2.06351 -0.00003 0.00000 -0.00023 -0.00029 2.06322 A14 2.11082 0.00002 0.00000 -0.00103 -0.00100 2.10982 A15 2.09967 -0.00002 0.00000 0.00056 0.00058 2.10025 A16 2.06346 0.00003 0.00000 0.00167 0.00163 2.06508 A17 2.11161 -0.00002 0.00000 -0.00215 -0.00213 2.10948 A18 2.09778 -0.00004 0.00000 0.00014 0.00015 2.09793 A19 1.95452 -0.00013 0.00000 -0.00969 -0.00987 1.94465 A20 1.85563 -0.00006 0.00000 0.00313 0.00314 1.85877 A21 1.98490 0.00017 0.00000 0.00123 0.00125 1.98615 A22 1.83847 0.00006 0.00000 0.00629 0.00636 1.84482 A23 1.92128 0.00003 0.00000 0.00016 0.00020 1.92148 A24 1.90127 -0.00008 0.00000 -0.00034 -0.00031 1.90097 A25 1.62903 0.00018 0.00000 0.02601 0.02538 1.65440 A26 1.98246 0.00004 0.00000 -0.00058 -0.00067 1.98179 A27 1.86513 0.00006 0.00000 0.00454 0.00459 1.86971 A28 1.92582 0.00003 0.00000 -0.00130 -0.00131 1.92452 A29 1.89879 0.00000 0.00000 0.00234 0.00237 1.90117 A30 1.92679 -0.00005 0.00000 -0.00242 -0.00241 1.92438 A31 1.85954 -0.00007 0.00000 -0.00239 -0.00240 1.85714 A32 1.90624 -0.00009 0.00000 -0.00050 -0.00048 1.90576 A33 2.37074 0.00010 0.00000 0.00107 0.00106 2.37180 A34 2.00616 -0.00001 0.00000 -0.00058 -0.00059 2.00557 A35 1.72887 0.00107 0.00000 0.02009 0.01989 1.74877 A36 1.86034 0.00002 0.00000 0.00849 0.00825 1.86859 A37 1.64696 -0.00142 0.00000 -0.04617 -0.04600 1.60096 A38 1.86101 0.00008 0.00000 0.00122 0.00114 1.86214 A39 2.04538 0.00034 0.00000 0.02101 0.02115 2.06653 A40 2.22211 -0.00006 0.00000 -0.00709 -0.00756 2.21455 A41 1.87926 0.00003 0.00000 -0.00283 -0.00291 1.87636 A42 1.62700 0.00110 0.00000 0.03837 0.03833 1.66533 A43 1.60295 -0.00135 0.00000 -0.02782 -0.02805 1.57491 A44 1.87511 0.00007 0.00000 -0.00066 -0.00071 1.87440 A45 2.21852 -0.00018 0.00000 -0.00708 -0.00733 2.21120 A46 2.09938 0.00036 0.00000 0.00803 0.00829 2.10767 A47 1.90431 -0.00010 0.00000 -0.00069 -0.00067 1.90364 A48 2.37453 0.00009 0.00000 0.00130 0.00129 2.37582 A49 2.00427 0.00001 0.00000 -0.00060 -0.00062 2.00366 A50 1.87730 0.00005 0.00000 0.00114 0.00111 1.87841 A51 1.60640 0.00172 0.00000 0.07082 0.07157 1.67796 D1 -2.92910 0.00016 0.00000 -0.00425 -0.00423 -2.93333 D2 0.05872 -0.00009 0.00000 -0.00674 -0.00673 0.05199 D3 0.59010 -0.00046 0.00000 -0.00845 -0.00843 0.58166 D4 -2.70527 -0.00072 0.00000 -0.01094 -0.01094 -2.71620 D5 -1.13860 -0.00003 0.00000 0.00064 0.00066 -1.13794 D6 1.84922 -0.00028 0.00000 -0.00185 -0.00185 1.84737 D7 -0.53088 0.00052 0.00000 0.00501 0.00499 -0.52588 D8 1.56312 0.00057 0.00000 0.01066 0.01068 1.57380 D9 -2.70509 0.00054 0.00000 0.00968 0.00971 -2.69538 D10 2.97099 -0.00005 0.00000 0.00257 0.00253 2.97352 D11 -1.21820 0.00001 0.00000 0.00822 0.00822 -1.20998 D12 0.79678 -0.00003 0.00000 0.00724 0.00725 0.80402 D13 1.20950 0.00027 0.00000 0.00352 0.00346 1.21296 D14 -2.97968 0.00032 0.00000 0.00917 0.00914 -2.97054 D15 -0.96471 0.00028 0.00000 0.00819 0.00817 -0.95654 D16 0.89696 0.00009 0.00000 0.01663 0.01660 0.91355 D17 -1.01322 -0.00038 0.00000 0.00410 0.00396 -1.00926 D18 -3.11592 -0.00070 0.00000 -0.00433 -0.00414 -3.12006 D19 3.02854 0.00001 0.00000 0.01334 0.01330 3.04184 D20 1.11837 -0.00046 0.00000 0.00081 0.00066 1.11903 D21 -0.98434 -0.00078 0.00000 -0.00762 -0.00743 -0.99177 D22 -1.21268 0.00002 0.00000 0.01489 0.01481 -1.19787 D23 -3.12286 -0.00045 0.00000 0.00235 0.00217 -3.12068 D24 1.05763 -0.00077 0.00000 -0.00607 -0.00592 1.05170 D25 2.96286 -0.00012 0.00000 0.00159 0.00159 2.96444 D26 -0.03388 0.00014 0.00000 0.00699 0.00698 -0.02690 D27 -0.59878 0.00042 0.00000 0.00770 0.00769 -0.59110 D28 2.68766 0.00068 0.00000 0.01309 0.01308 2.70075 D29 1.21242 -0.00003 0.00000 -0.01180 -0.01180 1.20062 D30 -1.78432 0.00023 0.00000 -0.00641 -0.00640 -1.79072 D31 2.79911 -0.00019 0.00000 -0.01741 -0.01740 2.78172 D32 -1.48488 -0.00021 0.00000 -0.01301 -0.01304 -1.49792 D33 0.60723 -0.00026 0.00000 -0.01059 -0.01055 0.59668 D34 -0.74303 0.00032 0.00000 -0.01237 -0.01237 -0.75540 D35 1.25617 0.00029 0.00000 -0.00797 -0.00801 1.24815 D36 -2.93491 0.00025 0.00000 -0.00556 -0.00553 -2.94043 D37 1.05885 0.00004 0.00000 -0.01910 -0.01904 1.03981 D38 3.05805 0.00001 0.00000 -0.01470 -0.01468 3.04336 D39 -1.13302 -0.00003 0.00000 -0.01228 -0.01220 -1.14522 D40 0.78581 0.00057 0.00000 0.03552 0.03569 0.82151 D41 -1.14239 0.00008 0.00000 0.02423 0.02429 -1.11809 D42 2.85299 0.00079 0.00000 0.05031 0.05021 2.90320 D43 -1.33511 0.00055 0.00000 0.03507 0.03517 -1.29994 D44 3.01988 0.00005 0.00000 0.02378 0.02377 3.04365 D45 0.73207 0.00077 0.00000 0.04986 0.04969 0.78175 D46 2.88667 0.00060 0.00000 0.03873 0.03879 2.92547 D47 0.95848 0.00011 0.00000 0.02744 0.02739 0.98587 D48 -1.32934 0.00083 0.00000 0.05351 0.05331 -1.27603 D49 -0.01039 -0.00002 0.00000 0.00195 0.00195 -0.00844 D50 -2.99947 0.00023 0.00000 0.00463 0.00465 -2.99483 D51 2.98731 -0.00028 0.00000 -0.00354 -0.00355 2.98376 D52 -0.00177 -0.00003 0.00000 -0.00086 -0.00086 -0.00263 D53 -0.57112 -0.00025 0.00000 -0.00156 -0.00172 -0.57283 D54 -2.58082 -0.00015 0.00000 -0.00412 -0.00418 -2.58500 D55 1.65524 -0.00010 0.00000 -0.00728 -0.00745 1.64779 D56 -0.05295 -0.00016 0.00000 0.00455 0.00453 -0.04842 D57 -2.12775 -0.00026 0.00000 -0.00241 -0.00247 -2.13023 D58 2.12074 -0.00014 0.00000 0.00048 0.00041 2.12114 D59 -2.26236 -0.00015 0.00000 0.01647 0.01662 -2.24575 D60 1.94601 -0.00024 0.00000 0.00951 0.00962 1.95563 D61 -0.08868 -0.00012 0.00000 0.01240 0.01250 -0.07618 D62 2.01313 -0.00019 0.00000 0.00903 0.00905 2.02219 D63 -0.06168 -0.00028 0.00000 0.00207 0.00206 -0.05962 D64 -2.09637 -0.00016 0.00000 0.00496 0.00494 -2.09143 D65 -0.39488 -0.00015 0.00000 0.00205 0.00164 -0.39324 D66 -1.96647 -0.00026 0.00000 -0.00363 -0.00351 -1.96998 D67 -0.03881 0.00019 0.00000 0.01349 0.01345 -0.02536 D68 2.57659 0.00070 0.00000 0.03327 0.03333 2.60991 D69 1.18612 -0.00004 0.00000 -0.00247 -0.00238 1.18373 D70 3.11378 0.00041 0.00000 0.01465 0.01458 3.12835 D71 -0.55401 0.00092 0.00000 0.03444 0.03445 -0.51956 D72 0.02649 -0.00021 0.00000 -0.01409 -0.01408 0.01240 D73 -3.12356 -0.00038 0.00000 -0.01497 -0.01494 -3.13849 D74 0.13537 -0.00012 0.00000 -0.02254 -0.02266 0.11271 D75 1.86875 0.00114 0.00000 0.01886 0.01870 1.88746 D76 -1.72277 0.00181 0.00000 0.02205 0.02187 -1.70090 D77 -1.69886 -0.00135 0.00000 -0.04870 -0.04862 -1.74748 D78 0.03453 -0.00009 0.00000 -0.00729 -0.00726 0.02727 D79 2.72619 0.00058 0.00000 -0.00411 -0.00409 2.72210 D80 2.03922 -0.00210 0.00000 -0.08283 -0.08257 1.95664 D81 -2.51058 -0.00084 0.00000 -0.04142 -0.04121 -2.55179 D82 0.18108 -0.00017 0.00000 -0.03824 -0.03804 0.14304 D83 2.46240 0.00061 0.00000 0.00873 0.00880 2.47120 D84 -1.32911 0.00133 0.00000 0.03900 0.03905 -1.29006 D85 1.89424 0.00040 0.00000 0.00941 0.00952 1.90376 D86 -1.26139 0.00029 0.00000 0.00982 0.00989 -1.25151 D87 -0.01964 -0.00003 0.00000 -0.00104 -0.00108 -0.02073 D88 3.10791 -0.00015 0.00000 -0.00063 -0.00072 3.10719 D89 -2.74794 -0.00049 0.00000 0.00048 0.00059 -2.74735 D90 0.37961 -0.00060 0.00000 0.00089 0.00095 0.38057 D91 -0.00491 0.00015 0.00000 0.00953 0.00955 0.00464 D92 -3.13577 0.00024 0.00000 0.00920 0.00925 -3.12651 Item Value Threshold Converged? Maximum Force 0.004092 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.165695 0.001800 NO RMS Displacement 0.027588 0.001200 NO Predicted change in Energy=-1.800857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352444 1.360752 0.096579 2 6 0 -1.373794 -1.352941 0.255364 3 6 0 -1.054646 -0.627085 1.400713 4 6 0 -1.049268 0.770711 1.318498 5 1 0 -1.170515 2.436048 -0.064582 6 1 0 -1.229830 -2.445594 0.225813 7 1 0 -0.677941 -1.132237 2.302902 8 1 0 -0.670053 1.373227 2.157788 9 6 0 -2.368108 -0.799307 -0.705964 10 1 0 -2.261266 -1.265632 -1.719165 11 1 0 -3.384915 -1.112820 -0.331304 12 6 0 -2.331242 0.717620 -0.822087 13 1 0 -3.348258 1.128830 -0.564095 14 1 0 -2.126291 1.021331 -1.883034 15 6 0 1.454258 -1.056225 0.283382 16 6 0 0.450511 -0.801300 -0.787803 17 6 0 0.410486 0.592241 -0.980977 18 6 0 1.407877 1.195294 -0.065491 19 8 0 2.020459 0.170235 0.689719 20 1 0 0.290190 -1.574532 -1.545833 21 1 0 0.092270 1.117418 -1.885340 22 8 0 1.891468 -2.042591 0.861484 23 8 0 1.818222 2.324163 0.172881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718419 0.000000 3 C 2.396027 1.393036 0.000000 4 C 1.390377 2.396971 1.400223 0.000000 5 H 1.102421 3.807904 3.397543 2.168169 0.000000 6 H 3.810513 1.102492 2.172108 3.401644 4.890632 7 H 3.396736 2.173784 1.100468 2.174431 4.310484 8 H 2.171266 3.398009 2.173091 1.100563 2.513758 9 C 2.518234 1.489739 2.488560 2.881448 3.509006 10 H 3.319756 2.166562 3.405483 3.852665 4.198788 11 H 3.229951 2.108660 2.943804 3.424147 4.191560 12 C 1.488494 2.522861 2.894611 2.495673 2.207736 13 H 2.115077 3.275547 3.493475 2.992951 2.588609 14 H 2.152421 3.282707 3.827361 3.387122 2.494334 15 C 3.708673 2.843714 2.779782 3.267539 4.382521 16 C 2.950805 2.172693 2.661851 3.026064 3.692045 17 C 2.204464 2.914778 3.050544 2.729527 2.595952 18 C 2.770022 3.786047 3.396298 2.851887 2.861395 19 O 3.625689 3.745622 3.255380 3.190479 3.985623 20 H 3.743216 2.462166 3.374667 3.936840 4.518022 21 H 2.464633 3.582546 3.893180 3.418756 2.578483 22 O 4.763485 3.391893 3.312705 4.095298 5.503775 23 O 3.314680 4.869997 4.297767 3.456609 3.000242 6 7 8 9 10 6 H 0.000000 7 H 2.518688 0.000000 8 H 4.316164 2.509676 0.000000 9 C 2.207747 3.467100 3.975471 0.000000 10 H 2.497821 4.324551 4.952404 1.120469 0.000000 11 H 2.594429 3.777186 4.443702 1.128077 1.792232 12 C 3.509576 3.990105 3.474051 1.521811 2.177827 13 H 4.229444 4.523571 3.826377 2.167610 2.872140 14 H 4.155773 4.925204 4.309606 2.181442 2.296795 15 C 3.022911 2.937774 3.732069 3.956678 4.226011 16 C 2.560209 3.306869 3.828934 2.819808 2.904613 17 C 3.657243 3.865535 3.410184 3.119715 3.336896 18 C 4.505377 3.921393 3.048348 4.318183 4.717351 19 O 4.197874 3.402962 3.292608 4.706109 5.118359 20 H 2.491574 3.993203 4.829924 2.893597 2.575925 21 H 4.347410 4.816176 4.122313 3.334399 3.353457 22 O 3.210762 3.083552 4.462019 4.706021 4.950617 23 O 5.660743 4.765975 3.321994 5.296582 5.754015 11 12 13 14 15 11 H 0.000000 12 C 2.168318 0.000000 13 H 2.254003 1.126931 0.000000 14 H 2.923457 1.122432 1.801210 0.000000 15 C 4.878386 4.324188 5.343861 4.672251 0.000000 16 C 3.875040 3.169613 4.266860 3.340872 1.489944 17 C 4.211221 2.749189 3.819669 2.726364 2.324974 18 C 5.326247 3.844688 4.782661 3.977948 2.278860 19 O 5.648609 4.639234 5.595897 4.953681 1.410637 20 H 3.898033 3.556639 4.637918 3.562526 2.229288 21 H 4.413593 2.676520 3.685519 2.220642 3.359032 22 O 5.488847 5.318313 6.288475 5.749990 1.224038 23 O 6.256172 4.559495 5.353920 4.635012 3.401721 16 17 18 19 20 16 C 0.000000 17 C 1.407435 0.000000 18 C 2.329092 1.482085 0.000000 19 O 2.364674 2.358246 1.412920 0.000000 20 H 1.094624 2.242419 3.333553 3.322008 0.000000 21 H 2.239286 1.093135 2.246940 3.353505 2.720484 22 O 2.517401 3.539817 3.402505 2.223227 2.928881 23 O 3.544300 2.512501 1.224561 2.224281 4.526443 21 22 23 21 H 0.000000 22 O 4.557171 0.000000 23 O 2.944727 4.421321 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 -1.238381 -1.337309 -0.412040 2 6 0 -1.352672 1.367965 -0.170734 3 6 0 -0.810886 0.831436 -1.336560 4 6 0 -0.757620 -0.562191 -1.461425 5 1 0 -1.039105 -2.421143 -0.381601 6 1 0 -1.264472 2.445704 0.044184 7 1 0 -0.308541 1.475171 -2.074318 8 1 0 -0.214404 -1.022507 -2.300629 9 6 0 -2.470892 0.656145 0.509134 10 1 0 -2.559299 0.964103 1.582817 11 1 0 -3.421746 1.004797 0.012267 12 6 0 -2.387133 -0.859805 0.405256 13 1 0 -3.325953 -1.245077 -0.084802 14 1 0 -2.352959 -1.318243 1.429228 15 6 0 1.449021 1.130105 0.254291 16 6 0 0.289520 0.696491 1.083429 17 6 0 0.278972 -0.710697 1.059238 18 6 0 1.443705 -1.148749 0.254202 19 8 0 2.130090 -0.009484 -0.222552 20 1 0 -0.031937 1.341855 1.907062 21 1 0 -0.165283 -1.373494 1.806421 22 8 0 1.934276 2.200921 -0.086517 23 8 0 1.938370 -2.220375 -0.072103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2651581 0.8650283 0.6546788 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1559217348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003325 -0.002387 0.000245 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6440191. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 536. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1697 1623. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 515. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-09 for 1561 1553. Iteration 2 A*A^-1 deviation from unit magnitude is 1.07D-14 for 536. Iteration 2 A*A^-1 deviation from orthogonality is 3.50D-15 for 1257 516. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 792. Iteration 2 A^-1*A deviation from orthogonality is 4.51D-16 for 1702 313. Error on total polarization charges = -0.00022 SCF Done: E(RAM1) = -0.631086925252E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8081082. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.81D-02 Max=2.91D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=6.89D-03 Max=1.05D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.66D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.11D-04 Max=2.16D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.25D-05 Max=3.20D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.79D-06 Max=9.52D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.21D-06 Max=1.75D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 27 RMS=1.92D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=3.26D-08 Max=4.15D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=6.88D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 140.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001505103 0.000546419 -0.000222803 2 6 -0.001189411 -0.000736633 0.000118105 3 6 -0.000521581 0.000236190 -0.000009422 4 6 -0.000155980 -0.000104942 -0.000051029 5 1 0.000155665 0.000057640 0.000252139 6 1 0.000359166 -0.000001638 0.000346348 7 1 0.000362210 0.000026817 -0.000102530 8 1 0.000370617 -0.000043269 -0.000106910 9 6 -0.000029834 -0.000052844 -0.000277475 10 1 0.003000136 -0.000478122 -0.000343510 11 1 -0.000005428 0.000021758 0.000088610 12 6 0.000253691 -0.000105456 -0.000037453 13 1 -0.000022105 0.000186557 -0.000348226 14 1 0.000154566 -0.000183283 -0.000048343 15 6 -0.000107855 -0.000374415 -0.000180430 16 6 0.003943973 0.000409081 -0.000062582 17 6 0.001771936 0.000010068 0.000738454 18 6 -0.000023218 0.000135507 -0.000221188 19 8 -0.000287576 0.000052497 0.000345430 20 1 -0.005951111 0.000745998 0.000347353 21 1 -0.001271015 -0.000229736 0.000242914 22 8 0.000522032 -0.000167935 -0.000351994 23 8 0.000176223 0.000049740 -0.000115457 ------------------------------------------------------------------- Cartesian Forces: Max 0.005951111 RMS 0.001031908 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002801111 RMS 0.000351111 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05520 0.00086 0.00205 0.00799 0.00823 Eigenvalues --- 0.00956 0.01079 0.01152 0.01337 0.01649 Eigenvalues --- 0.01811 0.02098 0.02300 0.02451 0.02606 Eigenvalues --- 0.03091 0.03229 0.03355 0.03454 0.03557 Eigenvalues --- 0.03760 0.03781 0.04121 0.04483 0.04921 Eigenvalues --- 0.05228 0.05651 0.05783 0.06464 0.07806 Eigenvalues --- 0.08414 0.08754 0.10939 0.11109 0.11328 Eigenvalues --- 0.12453 0.14127 0.16011 0.16285 0.24516 Eigenvalues --- 0.29778 0.29878 0.30965 0.31681 0.32689 Eigenvalues --- 0.33688 0.34635 0.35114 0.35258 0.35702 Eigenvalues --- 0.36142 0.37153 0.37252 0.38270 0.39464 Eigenvalues --- 0.39795 0.42231 0.49380 0.53714 0.60253 Eigenvalues --- 0.66956 1.14664 1.162121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R21 D27 1 0.55131 0.54312 -0.15021 -0.13659 0.12563 D79 R5 D28 R9 D33 1 0.12401 -0.12264 0.12233 0.12169 -0.12040 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06110 -0.11853 0.00120 -0.05520 2 R2 -0.00462 -0.00180 -0.00025 0.00086 3 R3 0.03311 -0.00749 -0.00242 0.00205 4 R4 -0.43605 0.54312 -0.00049 0.00799 5 R5 0.05837 -0.12264 0.00046 0.00823 6 R6 -0.00465 -0.00219 -0.00232 0.00956 7 R7 0.03910 -0.01350 -0.00057 0.01079 8 R8 -0.44310 0.55131 -0.00012 0.01152 9 R9 -0.04638 0.12169 0.00141 0.01337 10 R10 -0.00704 -0.00029 0.00011 0.01649 11 R11 -0.00709 -0.00037 -0.00169 0.01811 12 R12 -0.01583 0.00077 0.00023 0.02098 13 R13 -0.01694 0.00116 0.00077 0.02300 14 R14 0.02460 0.00587 0.00086 0.02451 15 R15 -0.03451 0.08056 -0.00053 0.02606 16 R16 -0.01614 0.00073 -0.00045 0.03091 17 R17 -0.01284 -0.00101 0.00010 0.03229 18 R18 0.01479 0.01360 0.00015 0.03355 19 R19 -0.00202 0.00265 0.00016 0.03454 20 R20 -0.01299 -0.00601 -0.00007 0.03557 21 R21 0.06728 -0.13659 0.00009 0.03760 22 R22 0.00725 -0.00318 -0.00002 0.03781 23 R23 0.01620 0.01755 0.00009 0.04121 24 R24 0.00181 -0.00308 -0.00027 0.04483 25 R25 -0.00461 0.00068 -0.00001 0.04921 26 R26 -0.01326 -0.00684 0.00027 0.05228 27 A1 -0.03047 0.01831 -0.00004 0.05651 28 A2 -0.02170 0.02958 0.00002 0.05783 29 A3 0.02737 -0.04364 -0.00001 0.06464 30 A4 -0.00790 -0.00554 -0.00001 0.07806 31 A5 0.06014 -0.02210 0.00001 0.08414 32 A6 0.08029 -0.05133 -0.00005 0.08754 33 A7 -0.02771 0.01503 -0.00009 0.10939 34 A8 -0.02710 0.03566 -0.00002 0.11109 35 A9 0.04527 -0.04405 0.00001 0.11328 36 A10 -0.00693 0.00190 -0.00003 0.12453 37 A11 0.05043 -0.02976 0.00000 0.14127 38 A12 0.05807 -0.05715 -0.00005 0.16011 39 A13 -0.01863 0.01695 0.00003 0.16285 40 A14 0.00308 0.02278 0.00010 0.24516 41 A15 0.02004 -0.03883 0.00023 0.29778 42 A16 -0.01751 0.01384 -0.00003 0.29878 43 A17 0.00414 0.02357 0.00000 0.30965 44 A18 0.01886 -0.03684 0.00000 0.31681 45 A19 -0.00252 -0.00230 0.00002 0.32689 46 A20 0.00477 -0.01946 0.00000 0.33688 47 A21 -0.01702 0.01616 0.00011 0.34635 48 A22 0.01000 0.00838 -0.00002 0.35114 49 A23 -0.00373 0.00795 -0.00005 0.35258 50 A24 0.01137 -0.01264 0.00004 0.35702 51 A25 -0.03345 0.06414 -0.00001 0.36142 52 A26 -0.03168 0.01555 0.00001 0.37153 53 A27 0.01232 -0.01498 0.00007 0.37252 54 A28 0.00015 0.00246 -0.00005 0.38270 55 A29 0.00929 -0.01567 -0.00011 0.39464 56 A30 0.01105 0.00843 -0.00002 0.39795 57 A31 0.00108 0.00232 0.00003 0.42231 58 A32 -0.00134 -0.01353 -0.00009 0.49380 59 A33 -0.03073 0.00379 0.00000 0.53714 60 A34 0.03208 0.00983 0.00023 0.60253 61 A35 0.04142 -0.03232 0.00036 0.66956 62 A36 0.01239 -0.01579 -0.00002 1.14664 63 A37 0.09694 -0.07861 0.00021 1.16212 64 A38 -0.01084 0.02078 0.000001000.00000 65 A39 -0.01115 0.01534 0.000001000.00000 66 A40 -0.06352 0.03609 0.000001000.00000 67 A41 0.02102 -0.01314 0.000001000.00000 68 A42 0.05366 -0.04508 0.000001000.00000 69 A43 0.10476 -0.07413 0.000001000.00000 70 A44 -0.00618 0.02005 0.000001000.00000 71 A45 -0.06754 0.03891 0.000001000.00000 72 A46 -0.00824 0.00092 0.000001000.00000 73 A47 -0.00427 -0.01358 0.000001000.00000 74 A48 -0.03002 0.00223 0.000001000.00000 75 A49 0.03431 0.01125 0.000001000.00000 76 A50 0.02274 -0.01344 0.000001000.00000 77 A51 -0.04569 0.05315 0.000001000.00000 78 D1 -0.05420 0.01105 0.000001000.00000 79 D2 -0.01271 0.01180 0.000001000.00000 80 D3 0.13324 -0.11878 0.000001000.00000 81 D4 0.17473 -0.11804 0.000001000.00000 82 D5 0.02679 -0.03802 0.000001000.00000 83 D6 0.06828 -0.03727 0.000001000.00000 84 D7 -0.14514 0.11259 0.000001000.00000 85 D8 -0.14447 0.09225 0.000001000.00000 86 D9 -0.13627 0.08796 0.000001000.00000 87 D10 0.03899 -0.01636 0.000001000.00000 88 D11 0.03966 -0.03670 0.000001000.00000 89 D12 0.04786 -0.04099 0.000001000.00000 90 D13 -0.06858 0.03578 0.000001000.00000 91 D14 -0.06790 0.01545 0.000001000.00000 92 D15 -0.05970 0.01115 0.000001000.00000 93 D16 0.02680 -0.00154 0.000001000.00000 94 D17 0.00895 -0.00345 0.000001000.00000 95 D18 0.00210 0.00679 0.000001000.00000 96 D19 0.01446 0.00262 0.000001000.00000 97 D20 -0.00338 0.00071 0.000001000.00000 98 D21 -0.01024 0.01094 0.000001000.00000 99 D22 0.03108 -0.01632 0.000001000.00000 100 D23 0.01323 -0.01822 0.000001000.00000 101 D24 0.00638 -0.00799 0.000001000.00000 102 D25 0.04031 -0.01920 0.000001000.00000 103 D26 0.00478 -0.02250 0.000001000.00000 104 D27 -0.13070 0.12563 0.000001000.00000 105 D28 -0.16623 0.12233 0.000001000.00000 106 D29 -0.04169 0.04011 0.000001000.00000 107 D30 -0.07722 0.03681 0.000001000.00000 108 D31 0.08287 -0.09876 0.000001000.00000 109 D32 0.09619 -0.10105 0.000001000.00000 110 D33 0.10343 -0.12040 0.000001000.00000 111 D34 -0.08507 0.04219 0.000001000.00000 112 D35 -0.07176 0.03990 0.000001000.00000 113 D36 -0.06451 0.02056 0.000001000.00000 114 D37 0.00194 -0.02202 0.000001000.00000 115 D38 0.01525 -0.02430 0.000001000.00000 116 D39 0.02250 -0.04365 0.000001000.00000 117 D40 0.03580 -0.00876 0.000001000.00000 118 D41 0.02726 -0.01364 0.000001000.00000 119 D42 0.05160 -0.01495 0.000001000.00000 120 D43 0.04704 -0.01064 0.000001000.00000 121 D44 0.03850 -0.01553 0.000001000.00000 122 D45 0.06284 -0.01683 0.000001000.00000 123 D46 0.02831 0.00796 0.000001000.00000 124 D47 0.01977 0.00308 0.000001000.00000 125 D48 0.04411 0.00177 0.000001000.00000 126 D49 0.01321 -0.00543 0.000001000.00000 127 D50 -0.02666 -0.01173 0.000001000.00000 128 D51 0.04705 0.00331 0.000001000.00000 129 D52 0.00717 -0.00299 0.000001000.00000 130 D53 0.04074 -0.05403 0.000001000.00000 131 D54 0.03068 -0.03461 0.000001000.00000 132 D55 0.01357 -0.02841 0.000001000.00000 133 D56 0.02882 0.00411 0.000001000.00000 134 D57 0.02702 0.02396 0.000001000.00000 135 D58 0.01405 0.02551 0.000001000.00000 136 D59 0.04833 -0.01170 0.000001000.00000 137 D60 0.04654 0.00815 0.000001000.00000 138 D61 0.03357 0.00970 0.000001000.00000 139 D62 0.03194 -0.01897 0.000001000.00000 140 D63 0.03014 0.00088 0.000001000.00000 141 D64 0.01717 0.00243 0.000001000.00000 142 D65 0.09907 -0.05997 0.000001000.00000 143 D66 -0.02355 0.01054 0.000001000.00000 144 D67 0.00284 -0.01289 0.000001000.00000 145 D68 -0.15722 0.11662 0.000001000.00000 146 D69 -0.02492 0.00104 0.000001000.00000 147 D70 0.00147 -0.02239 0.000001000.00000 148 D71 -0.15859 0.10712 0.000001000.00000 149 D72 -0.00010 0.03593 0.000001000.00000 150 D73 0.00052 0.04321 0.000001000.00000 151 D74 -0.02262 -0.00126 0.000001000.00000 152 D75 0.04303 -0.04892 0.000001000.00000 153 D76 -0.14711 0.08989 0.000001000.00000 154 D77 -0.06964 0.03285 0.000001000.00000 155 D78 -0.00399 -0.01481 0.000001000.00000 156 D79 -0.19413 0.12401 0.000001000.00000 157 D80 0.08609 -0.10255 0.000001000.00000 158 D81 0.15174 -0.15021 0.000001000.00000 159 D82 -0.03840 -0.01140 0.000001000.00000 160 D83 0.08397 -0.09645 0.000001000.00000 161 D84 -0.09026 0.05529 0.000001000.00000 162 D85 0.04489 0.01161 0.000001000.00000 163 D86 0.04716 0.00058 0.000001000.00000 164 D87 0.00394 0.03796 0.000001000.00000 165 D88 0.00621 0.02693 0.000001000.00000 166 D89 0.19880 -0.10223 0.000001000.00000 167 D90 0.20107 -0.11326 0.000001000.00000 168 D91 -0.00205 -0.04613 0.000001000.00000 169 D92 -0.00329 -0.03768 0.000001000.00000 RFO step: Lambda0=2.626697876D-05 Lambda=-2.24780629D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.02659571 RMS(Int)= 0.00563560 Iteration 2 RMS(Cart)= 0.00593806 RMS(Int)= 0.00011910 Iteration 3 RMS(Cart)= 0.00001679 RMS(Int)= 0.00011820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62743 0.00012 0.00000 0.00189 0.00189 2.62933 R2 2.08327 0.00005 0.00000 0.00016 0.00016 2.08344 R3 2.81285 0.00011 0.00000 0.00089 0.00089 2.81373 R4 4.16583 0.00050 0.00000 -0.02070 -0.02056 4.14527 R5 2.63246 0.00010 0.00000 0.00058 0.00059 2.63304 R6 2.08341 0.00004 0.00000 0.00036 0.00036 2.08377 R7 2.81520 0.00010 0.00000 -0.00004 -0.00006 2.81514 R8 4.10580 0.00056 0.00000 -0.01299 -0.01306 4.09273 R9 2.64604 0.00024 0.00000 -0.00250 -0.00250 2.64354 R10 2.07958 0.00003 0.00000 0.00010 0.00010 2.07968 R11 2.07976 0.00002 0.00000 0.00017 0.00017 2.07993 R12 2.11738 0.00030 0.00000 0.00162 0.00142 2.11880 R13 2.13176 0.00003 0.00000 -0.00110 -0.00110 2.13066 R14 2.87581 0.00003 0.00000 0.00052 0.00039 2.87620 R15 4.86779 -0.00280 0.00000 -0.28005 -0.28013 4.58767 R16 2.12959 0.00001 0.00000 -0.00043 -0.00043 2.12916 R17 2.12109 0.00002 0.00000 0.00048 0.00048 2.12157 R18 2.81559 -0.00002 0.00000 -0.00464 -0.00466 2.81093 R19 2.66572 0.00008 0.00000 0.00093 0.00088 2.66660 R20 2.31310 0.00016 0.00000 0.00003 0.00003 2.31313 R21 2.65967 -0.00004 0.00000 0.00274 0.00291 2.66258 R22 2.06854 0.00003 0.00000 -0.00020 0.00005 2.06859 R23 2.80073 -0.00003 0.00000 0.00000 0.00004 2.80078 R24 2.06573 0.00006 0.00000 0.00093 0.00093 2.06665 R25 2.67003 0.00008 0.00000 0.00010 0.00008 2.67011 R26 2.31409 0.00008 0.00000 -0.00028 -0.00028 2.31381 A1 2.10183 -0.00003 0.00000 -0.00327 -0.00325 2.09857 A2 2.09720 0.00006 0.00000 0.00109 0.00115 2.09835 A3 1.67826 0.00001 0.00000 0.00110 0.00104 1.67930 A4 2.02610 0.00006 0.00000 0.00149 0.00142 2.02752 A5 1.70783 -0.00005 0.00000 0.00312 0.00323 1.71107 A6 1.64443 -0.00021 0.00000 -0.00226 -0.00231 1.64211 A7 2.10427 0.00002 0.00000 -0.00312 -0.00322 2.10106 A8 2.08269 0.00006 0.00000 0.00523 0.00527 2.08797 A9 1.64095 0.00008 0.00000 0.01560 0.01560 1.65655 A10 2.02436 0.00002 0.00000 0.00040 0.00046 2.02482 A11 1.70028 -0.00002 0.00000 0.00605 0.00608 1.70636 A12 1.72768 -0.00030 0.00000 -0.02870 -0.02877 1.69890 A13 2.06322 -0.00003 0.00000 0.00032 0.00024 2.06346 A14 2.10982 0.00002 0.00000 -0.00078 -0.00075 2.10907 A15 2.10025 -0.00001 0.00000 0.00009 0.00011 2.10036 A16 2.06508 0.00004 0.00000 0.00091 0.00083 2.06591 A17 2.10948 -0.00003 0.00000 -0.00135 -0.00131 2.10817 A18 2.09793 -0.00003 0.00000 0.00047 0.00050 2.09843 A19 1.94465 -0.00011 0.00000 -0.01008 -0.01001 1.93464 A20 1.85877 -0.00002 0.00000 0.00465 0.00462 1.86339 A21 1.98615 0.00009 0.00000 0.00016 0.00009 1.98624 A22 1.84482 0.00007 0.00000 0.00585 0.00593 1.85075 A23 1.92148 0.00001 0.00000 -0.00057 -0.00077 1.92071 A24 1.90097 -0.00004 0.00000 0.00092 0.00103 1.90200 A25 1.65440 0.00017 0.00000 0.03485 0.03436 1.68876 A26 1.98179 0.00001 0.00000 0.00042 0.00037 1.98216 A27 1.86971 0.00005 0.00000 0.00271 0.00274 1.87245 A28 1.92452 0.00002 0.00000 -0.00135 -0.00135 1.92316 A29 1.90117 0.00001 0.00000 0.00216 0.00223 1.90339 A30 1.92438 -0.00004 0.00000 -0.00254 -0.00259 1.92179 A31 1.85714 -0.00005 0.00000 -0.00129 -0.00129 1.85584 A32 1.90576 -0.00006 0.00000 -0.00066 -0.00067 1.90509 A33 2.37180 0.00006 0.00000 0.00107 0.00107 2.37287 A34 2.00557 0.00000 0.00000 -0.00042 -0.00042 2.00515 A35 1.74877 0.00058 0.00000 0.00755 0.00762 1.75639 A36 1.86859 0.00004 0.00000 0.00667 0.00624 1.87483 A37 1.60096 -0.00082 0.00000 -0.03263 -0.03241 1.56856 A38 1.86214 0.00005 0.00000 0.00210 0.00209 1.86423 A39 2.06653 0.00022 0.00000 0.01812 0.01797 2.08450 A40 2.21455 -0.00008 0.00000 -0.00722 -0.00734 2.20721 A41 1.87636 0.00000 0.00000 -0.00104 -0.00130 1.87506 A42 1.66533 0.00068 0.00000 0.03736 0.03751 1.70284 A43 1.57491 -0.00073 0.00000 -0.02028 -0.02034 1.55457 A44 1.87440 0.00003 0.00000 -0.00165 -0.00178 1.87262 A45 2.21120 -0.00011 0.00000 -0.00566 -0.00570 2.20550 A46 2.10767 0.00017 0.00000 0.00278 0.00286 2.11052 A47 1.90364 -0.00004 0.00000 -0.00029 -0.00022 1.90342 A48 2.37582 0.00003 0.00000 0.00064 0.00061 2.37643 A49 2.00366 0.00001 0.00000 -0.00036 -0.00040 2.00326 A50 1.87841 0.00002 0.00000 0.00084 0.00081 1.87922 A51 1.67796 0.00111 0.00000 0.06641 0.06700 1.74496 D1 -2.93333 0.00005 0.00000 -0.00812 -0.00809 -2.94142 D2 0.05199 -0.00008 0.00000 -0.00791 -0.00792 0.04407 D3 0.58166 -0.00023 0.00000 -0.00630 -0.00627 0.57539 D4 -2.71620 -0.00036 0.00000 -0.00609 -0.00610 -2.72230 D5 -1.13794 -0.00001 0.00000 -0.00453 -0.00441 -1.14236 D6 1.84737 -0.00013 0.00000 -0.00432 -0.00424 1.84313 D7 -0.52588 0.00024 0.00000 -0.00335 -0.00343 -0.52931 D8 1.57380 0.00030 0.00000 0.00146 0.00147 1.57528 D9 -2.69538 0.00027 0.00000 0.00074 0.00076 -2.69462 D10 2.97352 -0.00001 0.00000 -0.00062 -0.00071 2.97281 D11 -1.20998 0.00004 0.00000 0.00419 0.00419 -1.20579 D12 0.80402 0.00002 0.00000 0.00347 0.00348 0.80750 D13 1.21296 0.00013 0.00000 -0.00323 -0.00341 1.20955 D14 -2.97054 0.00019 0.00000 0.00158 0.00149 -2.96905 D15 -0.95654 0.00017 0.00000 0.00086 0.00078 -0.95576 D16 0.91355 0.00010 0.00000 0.03082 0.03076 0.94431 D17 -1.00926 -0.00018 0.00000 0.01896 0.01879 -0.99048 D18 -3.12006 -0.00031 0.00000 0.01616 0.01623 -3.10383 D19 3.04184 0.00006 0.00000 0.02837 0.02833 3.07018 D20 1.11903 -0.00023 0.00000 0.01651 0.01636 1.13539 D21 -0.99177 -0.00036 0.00000 0.01370 0.01380 -0.97797 D22 -1.19787 0.00007 0.00000 0.02993 0.02983 -1.16804 D23 -3.12068 -0.00022 0.00000 0.01807 0.01786 -3.10283 D24 1.05170 -0.00034 0.00000 0.01526 0.01530 1.06700 D25 2.96444 -0.00005 0.00000 0.00045 0.00036 2.96480 D26 -0.02690 0.00010 0.00000 0.00331 0.00328 -0.02362 D27 -0.59110 0.00021 0.00000 0.00747 0.00744 -0.58366 D28 2.70075 0.00036 0.00000 0.01033 0.01036 2.71111 D29 1.20062 -0.00008 0.00000 -0.01568 -0.01578 1.18484 D30 -1.79072 0.00007 0.00000 -0.01282 -0.01286 -1.80358 D31 2.78172 -0.00016 0.00000 -0.02567 -0.02583 2.75589 D32 -1.49792 -0.00014 0.00000 -0.02120 -0.02128 -1.51920 D33 0.59668 -0.00015 0.00000 -0.01679 -0.01678 0.57990 D34 -0.75540 0.00009 0.00000 -0.01985 -0.01997 -0.77537 D35 1.24815 0.00011 0.00000 -0.01538 -0.01542 1.23274 D36 -2.94043 0.00010 0.00000 -0.01097 -0.01091 -2.95135 D37 1.03981 -0.00008 0.00000 -0.02820 -0.02821 1.01160 D38 3.04336 -0.00007 0.00000 -0.02373 -0.02366 3.01971 D39 -1.14522 -0.00008 0.00000 -0.01933 -0.01916 -1.16438 D40 0.82151 0.00045 0.00000 0.04596 0.04602 0.86752 D41 -1.11809 0.00015 0.00000 0.03858 0.03866 -1.07944 D42 2.90320 0.00057 0.00000 0.05828 0.05823 2.96143 D43 -1.29994 0.00042 0.00000 0.04510 0.04507 -1.25487 D44 3.04365 0.00012 0.00000 0.03773 0.03770 3.08135 D45 0.78175 0.00054 0.00000 0.05742 0.05728 0.83904 D46 2.92547 0.00047 0.00000 0.04982 0.04969 2.97515 D47 0.98587 0.00017 0.00000 0.04245 0.04233 1.02820 D48 -1.27603 0.00059 0.00000 0.06214 0.06190 -1.21412 D49 -0.00844 0.00000 0.00000 0.00358 0.00361 -0.00483 D50 -2.99483 0.00013 0.00000 0.00354 0.00361 -2.99122 D51 2.98376 -0.00014 0.00000 0.00066 0.00062 2.98438 D52 -0.00263 -0.00001 0.00000 0.00062 0.00062 -0.00201 D53 -0.57283 -0.00014 0.00000 -0.00447 -0.00460 -0.57744 D54 -2.58500 -0.00010 0.00000 -0.00828 -0.00842 -2.59342 D55 1.64779 -0.00010 0.00000 -0.01234 -0.01257 1.63522 D56 -0.04842 -0.00004 0.00000 0.01431 0.01434 -0.03408 D57 -2.13023 -0.00012 0.00000 0.00912 0.00909 -2.12114 D58 2.12114 -0.00005 0.00000 0.01086 0.01082 2.13197 D59 -2.24575 0.00002 0.00000 0.02814 0.02824 -2.21751 D60 1.95563 -0.00005 0.00000 0.02295 0.02299 1.97862 D61 -0.07618 0.00002 0.00000 0.02469 0.02472 -0.05146 D62 2.02219 -0.00004 0.00000 0.02091 0.02096 2.04314 D63 -0.05962 -0.00012 0.00000 0.01572 0.01570 -0.04392 D64 -2.09143 -0.00004 0.00000 0.01746 0.01744 -2.07400 D65 -0.39324 -0.00008 0.00000 0.01004 0.00999 -0.38325 D66 -1.96998 -0.00014 0.00000 0.00317 0.00350 -1.96648 D67 -0.02536 0.00014 0.00000 0.01406 0.01400 -0.01136 D68 2.60991 0.00043 0.00000 0.03228 0.03250 2.64241 D69 1.18373 -0.00001 0.00000 0.00439 0.00460 1.18834 D70 3.12835 0.00028 0.00000 0.01528 0.01510 -3.13973 D71 -0.51956 0.00056 0.00000 0.03350 0.03360 -0.48596 D72 0.01240 -0.00015 0.00000 -0.01262 -0.01256 -0.00015 D73 -3.13849 -0.00025 0.00000 -0.01355 -0.01339 3.13131 D74 0.11271 -0.00017 0.00000 -0.03831 -0.03841 0.07430 D75 1.88746 0.00061 0.00000 0.00239 0.00236 1.88982 D76 -1.70090 0.00088 0.00000 -0.00723 -0.00727 -1.70816 D77 -1.74748 -0.00085 0.00000 -0.05033 -0.05039 -1.79788 D78 0.02727 -0.00008 0.00000 -0.00964 -0.00962 0.01764 D79 2.72210 0.00019 0.00000 -0.01926 -0.01925 2.70284 D80 1.95664 -0.00129 0.00000 -0.08065 -0.08056 1.87609 D81 -2.55179 -0.00051 0.00000 -0.03995 -0.03979 -2.59158 D82 0.14304 -0.00024 0.00000 -0.04958 -0.04942 0.09362 D83 2.47120 0.00034 0.00000 -0.00344 -0.00371 2.46749 D84 -1.29006 0.00076 0.00000 0.02432 0.02412 -1.26594 D85 1.90376 0.00025 0.00000 0.01461 0.01460 1.91836 D86 -1.25151 0.00016 0.00000 0.01363 0.01358 -1.23793 D87 -0.02073 -0.00001 0.00000 0.00229 0.00230 -0.01842 D88 3.10719 -0.00010 0.00000 0.00131 0.00128 3.10847 D89 -2.74735 -0.00018 0.00000 0.01373 0.01384 -2.73351 D90 0.38057 -0.00026 0.00000 0.01275 0.01281 0.39338 D91 0.00464 0.00010 0.00000 0.00660 0.00654 0.01118 D92 -3.12651 0.00017 0.00000 0.00734 0.00731 -3.11920 Item Value Threshold Converged? Maximum Force 0.002801 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.151789 0.001800 NO RMS Displacement 0.029801 0.001200 NO Predicted change in Energy=-1.103189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365879 1.366358 0.093731 2 6 0 -1.370093 -1.346286 0.279837 3 6 0 -1.067128 -0.606378 1.420959 4 6 0 -1.068333 0.789179 1.324287 5 1 0 -1.194005 2.442901 -0.070691 6 1 0 -1.219027 -2.438496 0.266967 7 1 0 -0.694842 -1.100268 2.331247 8 1 0 -0.698301 1.402863 2.159694 9 6 0 -2.348857 -0.810402 -0.707119 10 1 0 -2.197885 -1.279931 -1.714038 11 1 0 -3.371197 -1.136737 -0.361327 12 6 0 -2.328930 0.706481 -0.830449 13 1 0 -3.353421 1.108656 -0.589343 14 1 0 -2.114311 1.004734 -1.891299 15 6 0 1.461491 -1.075663 0.247581 16 6 0 0.430987 -0.789101 -0.786122 17 6 0 0.403933 0.609090 -0.957988 18 6 0 1.428623 1.183935 -0.054547 19 8 0 2.045064 0.138187 0.668553 20 1 0 0.209867 -1.542695 -1.548660 21 1 0 0.079459 1.146162 -1.853693 22 8 0 1.911073 -2.077924 0.787637 23 8 0 1.858884 2.302941 0.194227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719024 0.000000 3 C 2.396346 1.393345 0.000000 4 C 1.391380 2.396278 1.398902 0.000000 5 H 1.102506 3.809438 3.396943 2.167153 0.000000 6 H 3.811626 1.102683 2.170583 3.399782 4.893126 7 H 3.397207 2.173653 1.100522 2.173356 4.309585 8 H 2.171450 3.397497 2.172282 1.100653 2.510382 9 C 2.519105 1.489710 2.492624 2.885310 3.510371 10 H 3.311059 2.159903 3.400072 3.845585 4.191402 11 H 3.239424 2.111734 2.960838 3.442910 4.199815 12 C 1.488964 2.523084 2.895614 2.497765 2.209173 13 H 2.117386 3.273500 3.494251 2.997611 2.590809 14 H 2.152037 3.285573 3.829272 3.388292 2.495977 15 C 3.739139 2.844669 2.826828 3.322189 4.419643 16 C 2.940897 2.165782 2.673751 3.031955 3.687584 17 C 2.193582 2.915969 3.049717 2.721907 2.589124 18 C 2.804373 3.787696 3.407508 2.879549 2.909198 19 O 3.670607 3.744069 3.287283 3.247617 4.043483 20 H 3.693645 2.424511 3.365419 3.914749 4.476631 21 H 2.435149 3.586844 3.887082 3.397708 2.546044 22 O 4.804478 3.399883 3.381750 4.169549 5.551225 23 O 3.359522 4.873446 4.304713 3.483836 3.067556 6 7 8 9 10 6 H 0.000000 7 H 2.515327 0.000000 8 H 4.313886 2.509006 0.000000 9 C 2.208178 3.471521 3.980138 0.000000 10 H 2.494958 4.319229 4.944890 1.121220 0.000000 11 H 2.592521 3.796598 4.466485 1.127495 1.796383 12 C 3.510995 3.991354 3.476328 1.522018 2.178012 13 H 4.227433 4.525177 3.833200 2.169286 2.881935 14 H 4.161187 4.927050 4.309772 2.179911 2.293056 15 C 3.007135 2.998673 3.803152 3.937076 4.157007 16 C 2.559696 3.329009 3.841592 2.781048 2.830709 17 C 3.663645 3.866301 3.400726 3.107370 3.302949 18 C 4.498380 3.926665 3.078084 4.321178 4.687868 19 O 4.177901 3.435900 3.368822 4.700940 5.068571 20 H 2.478043 4.008480 4.822133 2.791329 2.427688 21 H 4.362687 4.812454 4.096106 3.322573 3.330425 22 O 3.193531 3.182662 4.561497 4.689128 4.876342 23 O 5.653322 4.761324 3.348492 5.311348 5.738974 11 12 13 14 15 11 H 0.000000 12 C 2.168836 0.000000 13 H 2.257010 1.126702 0.000000 14 H 2.916587 1.122684 1.800357 0.000000 15 C 4.871280 4.324982 5.353042 4.657168 0.000000 16 C 3.841602 3.139406 4.238153 3.304210 1.487480 17 C 4.201848 2.737570 3.808303 2.714619 2.325988 18 C 5.340216 3.866418 4.812444 3.994765 2.279944 19 O 5.658795 4.658518 5.627411 4.960256 1.411101 20 H 3.794547 3.467003 4.543894 3.465343 2.238562 21 H 4.398387 2.653429 3.658504 2.198645 3.355871 22 O 5.487106 5.324354 6.305971 5.734387 1.224056 23 O 6.284407 4.597438 5.404482 4.671299 3.402313 16 17 18 19 20 16 C 0.000000 17 C 1.408974 0.000000 18 C 2.328808 1.482107 0.000000 19 O 2.362453 2.358113 1.412962 0.000000 20 H 1.094652 2.239807 3.339498 3.333068 0.000000 21 H 2.237973 1.093626 2.249133 3.352811 2.709244 22 O 2.515639 3.541007 3.403198 2.223350 2.939193 23 O 3.544107 2.512690 1.224413 2.223917 4.532750 21 22 23 21 H 0.000000 22 O 4.552600 0.000000 23 O 2.949317 4.421180 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 -1.269761 -1.346926 -0.379081 2 6 0 -1.341486 1.366057 -0.212733 3 6 0 -0.831288 0.788721 -1.373678 4 6 0 -0.797865 -0.607181 -1.458909 5 1 0 -1.088117 -2.433186 -0.328415 6 1 0 -1.233937 2.448937 -0.034654 7 1 0 -0.334548 1.404457 -2.138705 8 1 0 -0.275579 -1.099069 -2.293595 9 6 0 -2.447204 0.689795 0.521632 10 1 0 -2.478285 1.023533 1.591580 11 1 0 -3.411140 1.044431 0.056544 12 6 0 -2.392888 -0.829582 0.450350 13 1 0 -3.349657 -1.210861 -0.006463 14 1 0 -2.342282 -1.262993 1.484765 15 6 0 1.455390 1.134308 0.251939 16 6 0 0.282099 0.698179 1.055543 17 6 0 0.277951 -0.710694 1.039228 18 6 0 1.455441 -1.145636 0.251203 19 8 0 2.142766 -0.004344 -0.219434 20 1 0 -0.086577 1.340544 1.861587 21 1 0 -0.167724 -1.366599 1.792341 22 8 0 1.950094 2.205788 -0.072884 23 8 0 1.960330 -2.215373 -0.064925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2637136 0.8582590 0.6511645 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6904088477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006607 -0.002534 0.001419 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6487243. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9051507. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1720. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1737 341. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1720. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-12 for 1274 1270. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.641949831334E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8176656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.10D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=2.81D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=6.85D-03 Max=1.03D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.67D-03 Max=2.30D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.12D-04 Max=2.24D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.21D-05 Max=3.14D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.28D-06 Max=7.31D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.08D-06 Max=1.52D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=1.78D-07 Max=2.28D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=2.47D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.70D-09 Max=6.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 140.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614283 0.000228502 -0.000236296 2 6 -0.000542953 -0.000386378 0.000217028 3 6 -0.000283523 0.000202969 -0.000075067 4 6 -0.000057234 0.000023704 0.000002800 5 1 0.000001021 0.000039223 0.000077810 6 1 0.000167377 0.000003969 0.000296514 7 1 0.000142444 0.000006614 -0.000037285 8 1 0.000172758 -0.000023337 -0.000050029 9 6 -0.000216080 -0.000085392 -0.000075448 10 1 0.001877337 -0.000262032 -0.000228026 11 1 -0.000026494 -0.000031758 -0.000069367 12 6 0.000074435 -0.000039718 0.000062087 13 1 0.000010168 0.000085686 -0.000094289 14 1 0.000010603 -0.000068772 -0.000035937 15 6 -0.000046200 -0.000281791 -0.000102587 16 6 0.002060532 0.000201901 -0.000421376 17 6 0.000660776 -0.000046001 0.000672605 18 6 0.000009928 0.000036031 -0.000092260 19 8 -0.000127070 0.000042062 0.000181335 20 1 -0.003289452 0.000497516 0.000203894 21 1 -0.000322926 -0.000049671 0.000049895 22 8 0.000309409 -0.000112694 -0.000189573 23 8 0.000029428 0.000019368 -0.000056428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289452 RMS 0.000563454 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001571286 RMS 0.000189585 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05694 0.00087 0.00238 0.00760 0.00805 Eigenvalues --- 0.01000 0.01058 0.01150 0.01353 0.01647 Eigenvalues --- 0.01817 0.02112 0.02285 0.02382 0.02561 Eigenvalues --- 0.03171 0.03224 0.03361 0.03507 0.03554 Eigenvalues --- 0.03744 0.03763 0.04139 0.04475 0.04901 Eigenvalues --- 0.05083 0.05624 0.05789 0.06443 0.07814 Eigenvalues --- 0.08429 0.08726 0.10951 0.11118 0.11330 Eigenvalues --- 0.12433 0.14181 0.15992 0.16259 0.24342 Eigenvalues --- 0.29544 0.29812 0.30961 0.31658 0.32690 Eigenvalues --- 0.33595 0.34586 0.35102 0.35284 0.35626 Eigenvalues --- 0.36133 0.37070 0.37298 0.38312 0.39441 Eigenvalues --- 0.39811 0.42279 0.49453 0.53619 0.60169 Eigenvalues --- 0.66927 1.14710 1.162511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R21 D79 1 0.54981 0.54892 -0.14302 -0.13877 0.12670 R5 D27 R9 D28 R1 1 -0.12353 0.12344 0.12271 0.12075 -0.12057 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06070 -0.12057 0.00066 -0.05694 2 R2 -0.00469 -0.00194 0.00002 0.00087 3 R3 0.03296 -0.00864 -0.00159 0.00238 4 R4 -0.43166 0.54981 -0.00022 0.00760 5 R5 0.05944 -0.12353 0.00010 0.00805 6 R6 -0.00477 -0.00229 -0.00099 0.01000 7 R7 0.03924 -0.01298 -0.00056 0.01058 8 R8 -0.44041 0.54892 -0.00003 0.01150 9 R9 -0.04505 0.12271 -0.00074 0.01353 10 R10 -0.00711 -0.00024 0.00006 0.01647 11 R11 -0.00717 -0.00028 -0.00081 0.01817 12 R12 -0.01613 0.00090 0.00008 0.02112 13 R13 -0.01675 0.00126 0.00038 0.02285 14 R14 0.02353 0.00599 -0.00036 0.02382 15 R15 0.03830 0.06779 -0.00013 0.02561 16 R16 -0.01611 0.00083 -0.00021 0.03171 17 R17 -0.01303 -0.00103 -0.00003 0.03224 18 R18 0.01581 0.01493 0.00006 0.03361 19 R19 -0.00295 0.00212 0.00005 0.03507 20 R20 -0.01307 -0.00603 0.00008 0.03554 21 R21 0.06780 -0.13877 -0.00001 0.03744 22 R22 0.00764 -0.00297 -0.00003 0.03763 23 R23 0.01685 0.01715 0.00006 0.04139 24 R24 0.00158 -0.00406 -0.00013 0.04475 25 R25 -0.00484 0.00080 -0.00003 0.04901 26 R26 -0.01326 -0.00662 0.00013 0.05083 27 A1 -0.02923 0.01836 -0.00002 0.05624 28 A2 -0.02196 0.02878 0.00000 0.05789 29 A3 0.02686 -0.04057 -0.00001 0.06443 30 A4 -0.00922 -0.00455 0.00000 0.07814 31 A5 0.05982 -0.02264 -0.00001 0.08429 32 A6 0.08103 -0.05396 -0.00003 0.08726 33 A7 -0.02761 0.01675 -0.00006 0.10951 34 A8 -0.02799 0.03288 0.00001 0.11118 35 A9 0.04157 -0.03988 0.00001 0.11330 36 A10 -0.00571 0.00079 -0.00003 0.12433 37 A11 0.04969 -0.02929 0.00005 0.14181 38 A12 0.06456 -0.05875 0.00003 0.15992 39 A13 -0.01812 0.01626 0.00001 0.16259 40 A14 0.00309 0.02308 0.00001 0.24342 41 A15 0.01974 -0.03851 0.00019 0.29544 42 A16 -0.01829 0.01473 -0.00001 0.29812 43 A17 0.00467 0.02335 -0.00001 0.30961 44 A18 0.01911 -0.03741 0.00000 0.31658 45 A19 0.00004 0.00085 -0.00001 0.32690 46 A20 0.00413 -0.02105 -0.00004 0.33595 47 A21 -0.01740 0.01688 0.00010 0.34586 48 A22 0.00870 0.00738 -0.00002 0.35102 49 A23 -0.00394 0.00692 -0.00005 0.35284 50 A24 0.01093 -0.01283 0.00003 0.35626 51 A25 -0.04320 0.06385 -0.00001 0.36133 52 A26 -0.03072 0.01483 0.00000 0.37070 53 A27 0.01122 -0.01524 0.00004 0.37298 54 A28 0.00020 0.00332 -0.00010 0.38312 55 A29 0.00878 -0.01553 -0.00008 0.39441 56 A30 0.01105 0.00868 0.00002 0.39811 57 A31 0.00162 0.00217 0.00004 0.42279 58 A32 -0.00124 -0.01297 -0.00007 0.49453 59 A33 -0.03114 0.00306 0.00000 0.53619 60 A34 0.03240 0.00997 0.00011 0.60169 61 A35 0.03834 -0.02677 0.00020 0.66927 62 A36 0.01073 -0.01364 -0.00007 1.14710 63 A37 0.10555 -0.08237 0.00013 1.16251 64 A38 -0.01051 0.02011 0.000001000.00000 65 A39 -0.01461 0.01084 0.000001000.00000 66 A40 -0.05976 0.03632 0.000001000.00000 67 A41 0.02123 -0.01521 0.000001000.00000 68 A42 0.04505 -0.03619 0.000001000.00000 69 A43 0.10957 -0.08026 0.000001000.00000 70 A44 -0.00749 0.02093 0.000001000.00000 71 A45 -0.06431 0.03920 0.000001000.00000 72 A46 -0.01158 0.00161 0.000001000.00000 73 A47 -0.00312 -0.01359 0.000001000.00000 74 A48 -0.03090 0.00242 0.000001000.00000 75 A49 0.03404 0.01108 0.000001000.00000 76 A50 0.02242 -0.01397 0.000001000.00000 77 A51 -0.06274 0.05573 0.000001000.00000 78 D1 -0.05222 0.01115 0.000001000.00000 79 D2 -0.01070 0.01263 0.000001000.00000 80 D3 0.13518 -0.11865 0.000001000.00000 81 D4 0.17670 -0.11718 0.000001000.00000 82 D5 0.02812 -0.03641 0.000001000.00000 83 D6 0.06963 -0.03494 0.000001000.00000 84 D7 -0.14475 0.11161 0.000001000.00000 85 D8 -0.14501 0.09079 0.000001000.00000 86 D9 -0.13677 0.08664 0.000001000.00000 87 D10 0.03934 -0.01751 0.000001000.00000 88 D11 0.03907 -0.03833 0.000001000.00000 89 D12 0.04731 -0.04248 0.000001000.00000 90 D13 -0.06821 0.03654 0.000001000.00000 91 D14 -0.06848 0.01572 0.000001000.00000 92 D15 -0.06024 0.01157 0.000001000.00000 93 D16 0.01798 0.00005 0.000001000.00000 94 D17 0.00310 -0.00458 0.000001000.00000 95 D18 -0.00387 0.00767 0.000001000.00000 96 D19 0.00698 0.00465 0.000001000.00000 97 D20 -0.00791 0.00002 0.000001000.00000 98 D21 -0.01488 0.01226 0.000001000.00000 99 D22 0.02252 -0.01400 0.000001000.00000 100 D23 0.00764 -0.01863 0.000001000.00000 101 D24 0.00067 -0.00639 0.000001000.00000 102 D25 0.03984 -0.01797 0.000001000.00000 103 D26 0.00340 -0.02065 0.000001000.00000 104 D27 -0.13313 0.12344 0.000001000.00000 105 D28 -0.16956 0.12075 0.000001000.00000 106 D29 -0.03853 0.03762 0.000001000.00000 107 D30 -0.07497 0.03493 0.000001000.00000 108 D31 0.08966 -0.09633 0.000001000.00000 109 D32 0.10231 -0.09896 0.000001000.00000 110 D33 0.10826 -0.11922 0.000001000.00000 111 D34 -0.08068 0.04230 0.000001000.00000 112 D35 -0.06803 0.03967 0.000001000.00000 113 D36 -0.06207 0.01941 0.000001000.00000 114 D37 0.00859 -0.02186 0.000001000.00000 115 D38 0.02124 -0.02449 0.000001000.00000 116 D39 0.02720 -0.04475 0.000001000.00000 117 D40 0.02517 -0.00328 0.000001000.00000 118 D41 0.01744 -0.00990 0.000001000.00000 119 D42 0.03702 -0.01277 0.000001000.00000 120 D43 0.03546 -0.00656 0.000001000.00000 121 D44 0.02772 -0.01317 0.000001000.00000 122 D45 0.04730 -0.01605 0.000001000.00000 123 D46 0.01628 0.01198 0.000001000.00000 124 D47 0.00855 0.00537 0.000001000.00000 125 D48 0.02813 0.00249 0.000001000.00000 126 D49 0.01180 -0.00299 0.000001000.00000 127 D50 -0.02816 -0.01004 0.000001000.00000 128 D51 0.04656 0.00527 0.000001000.00000 129 D52 0.00659 -0.00179 0.000001000.00000 130 D53 0.04286 -0.05493 0.000001000.00000 131 D54 0.03310 -0.03461 0.000001000.00000 132 D55 0.01730 -0.02716 0.000001000.00000 133 D56 0.02471 0.00444 0.000001000.00000 134 D57 0.02418 0.02502 0.000001000.00000 135 D58 0.01088 0.02648 0.000001000.00000 136 D59 0.04095 -0.01496 0.000001000.00000 137 D60 0.04042 0.00562 0.000001000.00000 138 D61 0.02713 0.00708 0.000001000.00000 139 D62 0.02644 -0.02035 0.000001000.00000 140 D63 0.02591 0.00023 0.000001000.00000 141 D64 0.01261 0.00168 0.000001000.00000 142 D65 0.09561 -0.06025 0.000001000.00000 143 D66 -0.02446 0.00443 0.000001000.00000 144 D67 -0.00073 -0.01472 0.000001000.00000 145 D68 -0.16732 0.11420 0.000001000.00000 146 D69 -0.02603 -0.00224 0.000001000.00000 147 D70 -0.00230 -0.02139 0.000001000.00000 148 D71 -0.16889 0.10753 0.000001000.00000 149 D72 0.00292 0.03635 0.000001000.00000 150 D73 0.00365 0.04145 0.000001000.00000 151 D74 -0.01443 -0.00114 0.000001000.00000 152 D75 0.04157 -0.03940 0.000001000.00000 153 D76 -0.14689 0.09939 0.000001000.00000 154 D77 -0.05763 0.02617 0.000001000.00000 155 D78 -0.00163 -0.01209 0.000001000.00000 156 D79 -0.19008 0.12670 0.000001000.00000 157 D80 0.10616 -0.10475 0.000001000.00000 158 D81 0.16217 -0.14302 0.000001000.00000 159 D82 -0.02629 -0.00423 0.000001000.00000 160 D83 0.08326 -0.09180 0.000001000.00000 161 D84 -0.10024 0.05757 0.000001000.00000 162 D85 0.04175 0.01028 0.000001000.00000 163 D86 0.04416 0.00259 0.000001000.00000 164 D87 0.00348 0.03514 0.000001000.00000 165 D88 0.00589 0.02745 0.000001000.00000 166 D89 0.19627 -0.10599 0.000001000.00000 167 D90 0.19867 -0.11368 0.000001000.00000 168 D91 -0.00372 -0.04453 0.000001000.00000 169 D92 -0.00502 -0.03863 0.000001000.00000 RFO step: Lambda0=7.648158437D-06 Lambda=-9.68238890D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.03089985 RMS(Int)= 0.00569662 Iteration 2 RMS(Cart)= 0.00609006 RMS(Int)= 0.00017821 Iteration 3 RMS(Cart)= 0.00001734 RMS(Int)= 0.00017759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62933 0.00005 0.00000 0.00194 0.00194 2.63127 R2 2.08344 0.00003 0.00000 0.00023 0.00023 2.08367 R3 2.81373 0.00006 0.00000 0.00105 0.00103 2.81476 R4 4.14527 0.00029 0.00000 -0.02592 -0.02576 4.11951 R5 2.63304 0.00004 0.00000 -0.00024 -0.00021 2.63283 R6 2.08377 0.00002 0.00000 0.00017 0.00017 2.08394 R7 2.81514 0.00010 0.00000 0.00009 0.00020 2.81535 R8 4.09273 0.00036 0.00000 0.00098 0.00075 4.09348 R9 2.64354 0.00012 0.00000 -0.00207 -0.00204 2.64150 R10 2.07968 0.00002 0.00000 0.00017 0.00017 2.07985 R11 2.07993 0.00001 0.00000 0.00006 0.00006 2.07999 R12 2.11880 0.00024 0.00000 0.00200 0.00189 2.12069 R13 2.13066 0.00001 0.00000 -0.00131 -0.00131 2.12935 R14 2.87620 0.00005 0.00000 0.00054 0.00038 2.87658 R15 4.58767 -0.00157 0.00000 -0.28023 -0.28029 4.30738 R16 2.12916 0.00000 0.00000 -0.00034 -0.00034 2.12882 R17 2.12157 0.00002 0.00000 0.00032 0.00032 2.12188 R18 2.81093 0.00006 0.00000 -0.00493 -0.00494 2.80599 R19 2.66660 0.00007 0.00000 0.00137 0.00130 2.66789 R20 2.31313 0.00012 0.00000 0.00008 0.00008 2.31321 R21 2.66258 -0.00005 0.00000 0.00220 0.00239 2.66497 R22 2.06859 0.00003 0.00000 -0.00011 0.00012 2.06871 R23 2.80078 -0.00005 0.00000 0.00162 0.00168 2.80245 R24 2.06665 0.00003 0.00000 0.00122 0.00122 2.06788 R25 2.67011 0.00004 0.00000 -0.00051 -0.00054 2.66957 R26 2.31381 0.00002 0.00000 -0.00030 -0.00030 2.31350 A1 2.09857 -0.00002 0.00000 -0.00205 -0.00204 2.09654 A2 2.09835 0.00003 0.00000 -0.00055 -0.00049 2.09786 A3 1.67930 0.00001 0.00000 -0.00080 -0.00086 1.67845 A4 2.02752 0.00002 0.00000 0.00005 -0.00005 2.02746 A5 1.71107 -0.00001 0.00000 0.00286 0.00307 1.71413 A6 1.64211 -0.00008 0.00000 0.00517 0.00499 1.64711 A7 2.10106 0.00001 0.00000 -0.00351 -0.00365 2.09741 A8 2.08797 0.00002 0.00000 0.00594 0.00596 2.09392 A9 1.65655 0.00007 0.00000 0.01633 0.01635 1.67290 A10 2.02482 0.00001 0.00000 0.00098 0.00110 2.02592 A11 1.70636 0.00000 0.00000 0.00635 0.00643 1.71280 A12 1.69890 -0.00018 0.00000 -0.03217 -0.03234 1.66656 A13 2.06346 -0.00001 0.00000 0.00101 0.00094 2.06440 A14 2.10907 0.00000 0.00000 -0.00089 -0.00085 2.10822 A15 2.10036 -0.00001 0.00000 -0.00029 -0.00027 2.10009 A16 2.06591 0.00002 0.00000 -0.00005 -0.00014 2.06577 A17 2.10817 -0.00001 0.00000 -0.00068 -0.00063 2.10754 A18 2.09843 -0.00002 0.00000 0.00090 0.00093 2.09935 A19 1.93464 -0.00007 0.00000 -0.00981 -0.00949 1.92515 A20 1.86339 0.00001 0.00000 0.00619 0.00613 1.86952 A21 1.98624 0.00002 0.00000 -0.00098 -0.00112 1.98511 A22 1.85075 0.00004 0.00000 0.00464 0.00476 1.85552 A23 1.92071 0.00001 0.00000 -0.00118 -0.00165 1.91906 A24 1.90200 -0.00001 0.00000 0.00205 0.00224 1.90424 A25 1.68876 0.00013 0.00000 0.04029 0.03985 1.72862 A26 1.98216 0.00001 0.00000 0.00133 0.00127 1.98343 A27 1.87245 0.00003 0.00000 0.00088 0.00089 1.87335 A28 1.92316 0.00000 0.00000 -0.00147 -0.00145 1.92171 A29 1.90339 0.00001 0.00000 0.00160 0.00174 1.90513 A30 1.92179 -0.00002 0.00000 -0.00235 -0.00245 1.91934 A31 1.85584 -0.00002 0.00000 0.00007 0.00007 1.85591 A32 1.90509 -0.00005 0.00000 -0.00081 -0.00083 1.90427 A33 2.37287 0.00006 0.00000 0.00135 0.00135 2.37423 A34 2.00515 0.00000 0.00000 -0.00055 -0.00054 2.00461 A35 1.75639 0.00026 0.00000 -0.00097 -0.00061 1.75578 A36 1.87483 0.00002 0.00000 0.00380 0.00313 1.87795 A37 1.56856 -0.00039 0.00000 -0.02339 -0.02321 1.54535 A38 1.86423 0.00002 0.00000 0.00283 0.00285 1.86708 A39 2.08450 0.00012 0.00000 0.01617 0.01582 2.10033 A40 2.20721 -0.00005 0.00000 -0.00645 -0.00636 2.20085 A41 1.87506 0.00000 0.00000 0.00078 0.00030 1.87535 A42 1.70284 0.00035 0.00000 0.03704 0.03737 1.74021 A43 1.55457 -0.00033 0.00000 -0.01459 -0.01453 1.54004 A44 1.87262 0.00003 0.00000 -0.00255 -0.00272 1.86989 A45 2.20550 -0.00005 0.00000 -0.00482 -0.00479 2.20071 A46 2.11052 0.00004 0.00000 -0.00128 -0.00135 2.10917 A47 1.90342 0.00000 0.00000 0.00009 0.00019 1.90361 A48 2.37643 -0.00003 0.00000 -0.00023 -0.00028 2.37614 A49 2.00326 0.00004 0.00000 0.00013 0.00008 2.00334 A50 1.87922 0.00000 0.00000 0.00062 0.00059 1.87981 A51 1.74496 0.00061 0.00000 0.06481 0.06523 1.81019 D1 -2.94142 0.00000 0.00000 -0.01141 -0.01137 -2.95279 D2 0.04407 -0.00005 0.00000 -0.01013 -0.01015 0.03392 D3 0.57539 -0.00009 0.00000 -0.00357 -0.00353 0.57186 D4 -2.72230 -0.00015 0.00000 -0.00228 -0.00231 -2.72461 D5 -1.14236 -0.00001 0.00000 -0.00904 -0.00878 -1.15114 D6 1.84313 -0.00006 0.00000 -0.00775 -0.00756 1.83558 D7 -0.52931 0.00008 0.00000 -0.01024 -0.01038 -0.53970 D8 1.57528 0.00011 0.00000 -0.00680 -0.00679 1.56849 D9 -2.69462 0.00010 0.00000 -0.00699 -0.00697 -2.70159 D10 2.97281 0.00000 0.00000 -0.00226 -0.00243 2.97037 D11 -1.20579 0.00003 0.00000 0.00117 0.00116 -1.20463 D12 0.80750 0.00002 0.00000 0.00098 0.00098 0.80848 D13 1.20955 0.00005 0.00000 -0.00815 -0.00846 1.20109 D14 -2.96905 0.00008 0.00000 -0.00471 -0.00486 -2.97391 D15 -0.95576 0.00007 0.00000 -0.00490 -0.00504 -0.96080 D16 0.94431 0.00010 0.00000 0.04269 0.04263 0.98694 D17 -0.99048 -0.00007 0.00000 0.03092 0.03071 -0.95977 D18 -3.10383 -0.00009 0.00000 0.03206 0.03206 -3.07177 D19 3.07018 0.00008 0.00000 0.04100 0.04098 3.11116 D20 1.13539 -0.00009 0.00000 0.02922 0.02906 1.16445 D21 -0.97797 -0.00010 0.00000 0.03037 0.03041 -0.94755 D22 -1.16804 0.00008 0.00000 0.04249 0.04240 -1.12564 D23 -3.10283 -0.00009 0.00000 0.03072 0.03048 -3.07235 D24 1.06700 -0.00010 0.00000 0.03186 0.03183 1.09883 D25 2.96480 -0.00002 0.00000 -0.00219 -0.00238 2.96242 D26 -0.02362 0.00005 0.00000 -0.00092 -0.00097 -0.02459 D27 -0.58366 0.00009 0.00000 0.00761 0.00757 -0.57609 D28 2.71111 0.00016 0.00000 0.00888 0.00897 2.72008 D29 1.18484 -0.00007 0.00000 -0.01901 -0.01926 1.16558 D30 -1.80358 0.00000 0.00000 -0.01775 -0.01785 -1.82143 D31 2.75589 -0.00012 0.00000 -0.03143 -0.03180 2.72409 D32 -1.51920 -0.00010 0.00000 -0.02746 -0.02760 -1.54680 D33 0.57990 -0.00009 0.00000 -0.02125 -0.02125 0.55865 D34 -0.77537 -0.00001 0.00000 -0.02313 -0.02339 -0.79875 D35 1.23274 0.00001 0.00000 -0.01917 -0.01919 1.21355 D36 -2.95135 0.00002 0.00000 -0.01295 -0.01284 -2.96419 D37 1.01160 -0.00010 0.00000 -0.03265 -0.03279 0.97881 D38 3.01971 -0.00008 0.00000 -0.02868 -0.02860 2.99111 D39 -1.16438 -0.00007 0.00000 -0.02247 -0.02225 -1.18663 D40 0.86752 0.00029 0.00000 0.05417 0.05417 0.92169 D41 -1.07944 0.00015 0.00000 0.05022 0.05028 -1.02916 D42 2.96143 0.00035 0.00000 0.06557 0.06543 3.02686 D43 -1.25487 0.00026 0.00000 0.05312 0.05303 -1.20184 D44 3.08135 0.00012 0.00000 0.04917 0.04913 3.13049 D45 0.83904 0.00033 0.00000 0.06451 0.06429 0.90332 D46 2.97515 0.00029 0.00000 0.05785 0.05760 3.03275 D47 1.02820 0.00016 0.00000 0.05390 0.05370 1.08190 D48 -1.21412 0.00036 0.00000 0.06925 0.06886 -1.14527 D49 -0.00483 0.00001 0.00000 0.00380 0.00387 -0.00096 D50 -2.99122 0.00007 0.00000 0.00266 0.00280 -2.98842 D51 2.98438 -0.00006 0.00000 0.00248 0.00241 2.98680 D52 -0.00201 0.00000 0.00000 0.00134 0.00134 -0.00067 D53 -0.57744 -0.00008 0.00000 -0.00899 -0.00913 -0.58657 D54 -2.59342 -0.00008 0.00000 -0.01399 -0.01425 -2.60767 D55 1.63522 -0.00009 0.00000 -0.01841 -0.01873 1.61649 D56 -0.03408 0.00002 0.00000 0.02154 0.02162 -0.01246 D57 -2.12114 -0.00003 0.00000 0.01845 0.01844 -2.10270 D58 2.13197 0.00000 0.00000 0.01877 0.01875 2.15071 D59 -2.21751 0.00009 0.00000 0.03626 0.03632 -2.18119 D60 1.97862 0.00004 0.00000 0.03317 0.03315 2.01176 D61 -0.05146 0.00007 0.00000 0.03348 0.03345 -0.01801 D62 2.04314 0.00003 0.00000 0.03017 0.03023 2.07337 D63 -0.04392 -0.00001 0.00000 0.02708 0.02705 -0.01686 D64 -2.07400 0.00002 0.00000 0.02740 0.02736 -2.04664 D65 -0.38325 -0.00001 0.00000 0.01928 0.01963 -0.36362 D66 -1.96648 -0.00004 0.00000 0.01012 0.01063 -1.95585 D67 -0.01136 0.00009 0.00000 0.01481 0.01474 0.00338 D68 2.64241 0.00023 0.00000 0.03417 0.03453 2.67693 D69 1.18834 0.00002 0.00000 0.01167 0.01199 1.20033 D70 -3.13973 0.00016 0.00000 0.01636 0.01610 -3.12363 D71 -0.48596 0.00030 0.00000 0.03572 0.03589 -0.45008 D72 -0.00015 -0.00008 0.00000 -0.01138 -0.01124 -0.01139 D73 3.13131 -0.00014 0.00000 -0.01255 -0.01227 3.11904 D74 0.07430 -0.00015 0.00000 -0.05117 -0.05121 0.02309 D75 1.88982 0.00026 0.00000 -0.01033 -0.01020 1.87962 D76 -1.70816 0.00032 0.00000 -0.03007 -0.02994 -1.73811 D77 -1.79788 -0.00046 0.00000 -0.05285 -0.05304 -1.85091 D78 0.01764 -0.00006 0.00000 -0.01201 -0.01202 0.00562 D79 2.70284 0.00000 0.00000 -0.03175 -0.03177 2.67108 D80 1.87609 -0.00068 0.00000 -0.08252 -0.08262 1.79347 D81 -2.59158 -0.00027 0.00000 -0.04168 -0.04160 -2.63318 D82 0.09362 -0.00021 0.00000 -0.06143 -0.06135 0.03228 D83 2.46749 0.00015 0.00000 -0.01532 -0.01592 2.45158 D84 -1.26594 0.00035 0.00000 0.01298 0.01259 -1.25335 D85 1.91836 0.00015 0.00000 0.01991 0.01977 1.93813 D86 -1.23793 0.00010 0.00000 0.01874 0.01856 -1.21937 D87 -0.01842 0.00001 0.00000 0.00549 0.00556 -0.01286 D88 3.10847 -0.00005 0.00000 0.00432 0.00436 3.11283 D89 -2.73351 -0.00002 0.00000 0.02503 0.02512 -2.70840 D90 0.39338 -0.00008 0.00000 0.02386 0.02391 0.41729 D91 0.01118 0.00005 0.00000 0.00387 0.00373 0.01491 D92 -3.11920 0.00009 0.00000 0.00477 0.00465 -3.11455 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.167400 0.001800 NO RMS Displacement 0.033450 0.001200 NO Predicted change in Energy=-5.509548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378483 1.372393 0.084025 2 6 0 -1.365895 -1.337613 0.308865 3 6 0 -1.077973 -0.579172 1.441545 4 6 0 -1.085228 0.813790 1.325300 5 1 0 -1.220137 2.449743 -0.089284 6 1 0 -1.205559 -2.428639 0.316900 7 1 0 -0.710753 -1.058114 2.361930 8 1 0 -0.724180 1.441825 2.153989 9 6 0 -2.329347 -0.824728 -0.705170 10 1 0 -2.131436 -1.296571 -1.703958 11 1 0 -3.355598 -1.167785 -0.390838 12 6 0 -2.329899 0.691686 -0.837975 13 1 0 -3.360472 1.082745 -0.605495 14 1 0 -2.113538 0.983678 -1.900389 15 6 0 1.464819 -1.100134 0.204026 16 6 0 0.412729 -0.774471 -0.791901 17 6 0 0.400080 0.628572 -0.933637 18 6 0 1.447499 1.168204 -0.033091 19 8 0 2.065237 0.097171 0.650241 20 1 0 0.134010 -1.502889 -1.560097 21 1 0 0.083009 1.183922 -1.821604 22 8 0 1.923552 -2.121375 0.699053 23 8 0 1.894734 2.275371 0.237014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719346 0.000000 3 C 2.396199 1.393233 0.000000 4 C 1.392408 2.395923 1.397822 0.000000 5 H 1.102630 3.811015 3.396759 2.166931 0.000000 6 H 3.812083 1.102774 2.168325 3.397748 4.895284 7 H 3.397364 2.173111 1.100612 2.172293 4.309639 8 H 2.172023 3.397287 2.171905 1.100686 2.508814 9 C 2.520776 1.489817 2.496922 2.890568 3.511670 10 H 3.299574 2.153879 3.393912 3.837262 4.180013 11 H 3.253764 2.115973 2.981890 3.467903 4.211608 12 C 1.489509 2.522419 2.894582 2.498774 2.209723 13 H 2.118399 3.266883 3.487427 2.996172 2.591562 14 H 2.151582 3.290618 3.831895 3.389890 2.495519 15 C 3.769901 2.842592 2.875525 3.379808 4.460566 16 C 2.929968 2.166176 2.692325 3.041216 3.681777 17 C 2.179953 2.920336 3.047093 2.709842 2.579671 18 C 2.835769 3.783021 3.406741 2.895781 2.960031 19 O 3.715642 3.734676 3.311097 3.300708 4.107940 20 H 3.641156 2.402093 3.366305 3.896031 4.429482 21 H 2.408922 3.605047 3.886454 3.377097 2.510264 22 O 4.846453 3.403967 3.455262 4.249722 5.603514 23 O 3.398930 4.867291 4.293750 3.492958 3.136765 6 7 8 9 10 6 H 0.000000 7 H 2.511039 0.000000 8 H 4.311277 2.508608 0.000000 9 C 2.209085 3.475834 3.986052 0.000000 10 H 2.494533 4.313543 4.935883 1.122223 0.000000 11 H 2.591006 3.819027 4.495617 1.126802 1.799846 12 C 3.512022 3.990342 3.477483 1.522218 2.177724 13 H 4.221881 4.517733 3.833240 2.170624 2.894529 14 H 4.169497 4.929918 4.310243 2.178407 2.288764 15 C 2.984725 3.064544 3.880158 3.911289 4.075787 16 C 2.566041 3.359958 3.857823 2.743908 2.752674 17 C 3.672663 3.865181 3.385081 3.100653 3.272330 18 C 4.483134 3.917994 3.094249 4.322966 4.655716 19 O 4.145954 3.459867 3.442411 4.690352 5.009673 20 H 2.484869 4.036551 4.816873 2.694240 2.279366 21 H 4.391379 4.812354 4.064900 3.331751 3.327230 22 O 3.167300 3.291694 4.671586 4.662648 4.785153 23 O 5.634351 4.734549 3.350865 5.323644 5.721555 11 12 13 14 15 11 H 0.000000 12 C 2.170166 0.000000 13 H 2.260750 1.126523 0.000000 14 H 2.906932 1.122852 1.800391 0.000000 15 C 4.857454 4.323918 5.357586 4.644941 0.000000 16 C 3.809965 3.110265 4.209638 3.271370 1.484864 17 C 4.198410 2.732384 3.802066 2.716429 2.327310 18 C 5.352997 3.891484 4.842679 4.025151 2.280764 19 O 5.662985 4.678189 5.655665 4.975316 1.411789 20 H 3.695514 3.377643 4.450638 3.369019 2.246195 21 H 4.404729 2.651783 3.653317 2.207063 3.351043 22 O 5.474177 5.326125 6.315785 5.718090 1.224100 23 O 6.309953 4.638015 5.454298 4.722627 3.402933 16 17 18 19 20 16 C 0.000000 17 C 1.410241 0.000000 18 C 2.328203 1.482995 0.000000 19 O 2.360151 2.358771 1.412676 0.000000 20 H 1.094715 2.237492 3.345406 3.342966 0.000000 21 H 2.237031 1.094273 2.249635 3.349667 2.699990 22 O 2.513897 3.542436 3.403527 2.223601 2.947667 23 O 3.543521 2.513237 1.224252 2.223597 4.539274 21 22 23 21 H 0.000000 22 O 4.546020 0.000000 23 O 2.951528 4.421050 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 -1.304426 -1.356773 -0.327552 2 6 0 -1.323865 1.361919 -0.271212 3 6 0 -0.846326 0.728053 -1.416318 4 6 0 -0.837214 -0.669450 -1.444736 5 1 0 -1.148279 -2.444937 -0.242040 6 1 0 -1.191033 2.449165 -0.143296 7 1 0 -0.353543 1.303353 -2.214780 8 1 0 -0.337485 -1.204670 -2.266514 9 6 0 -2.419174 0.738062 0.522926 10 1 0 -2.389164 1.104957 1.583054 11 1 0 -3.392843 1.103296 0.089043 12 6 0 -2.402962 -0.783887 0.499283 13 1 0 -3.375494 -1.157312 0.070575 14 1 0 -2.345784 -1.183115 1.547207 15 6 0 1.461857 1.138780 0.248687 16 6 0 0.277190 0.702255 1.030243 17 6 0 0.277294 -0.707976 1.025007 18 6 0 1.463890 -1.141983 0.248540 19 8 0 2.153063 -0.000407 -0.217828 20 1 0 -0.134360 1.344306 1.815608 21 1 0 -0.159083 -1.355464 1.791668 22 8 0 1.966181 2.209876 -0.062491 23 8 0 1.974441 -2.211166 -0.059647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620882 0.8526912 0.6483880 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3028198770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.009654 -0.002430 0.002501 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6509099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9114147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1726. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 1736 329. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1726. Iteration 1 A^-1*A deviation from orthogonality is 7.75D-08 for 1697 1662. Iteration 2 A*A^-1 deviation from unit magnitude is 6.33D-15 for 246. Iteration 2 A*A^-1 deviation from orthogonality is 5.32D-15 for 1265 242. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 515. Iteration 2 A^-1*A deviation from orthogonality is 4.48D-16 for 1742 265. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.647268000652E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8221016. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.11D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.79D-02 Max=2.73D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=6.80D-03 Max=1.02D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.67D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.13D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.15D-05 Max=3.07D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.58D-06 Max=4.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=8.27D-07 Max=7.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 27 RMS=1.38D-07 Max=1.75D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=2.09D-08 Max=2.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.48D-09 Max=4.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 140.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055485 0.000048906 -0.000121895 2 6 -0.000161238 -0.000155174 0.000123474 3 6 -0.000082555 0.000109372 -0.000055872 4 6 -0.000011494 0.000036886 0.000030631 5 1 -0.000039066 0.000018298 -0.000004714 6 1 0.000030450 0.000011878 0.000111889 7 1 0.000012357 -0.000011535 -0.000007953 8 1 0.000038724 -0.000011725 -0.000011735 9 6 -0.000199329 -0.000036376 0.000080785 10 1 0.000598093 -0.000134422 -0.000107293 11 1 -0.000017200 -0.000018196 -0.000084166 12 6 -0.000013532 0.000028632 0.000042194 13 1 0.000011342 0.000012463 0.000023063 14 1 -0.000031243 0.000010470 -0.000014566 15 6 -0.000035080 -0.000107421 -0.000010794 16 6 0.000607717 0.000113474 -0.000307284 17 6 0.000089809 -0.000088634 0.000330065 18 6 -0.000010398 0.000010409 -0.000013583 19 8 -0.000009429 0.000033712 0.000045057 20 1 -0.000903880 0.000184150 0.000027093 21 1 0.000082942 0.000017567 -0.000030364 22 8 0.000140285 -0.000072284 -0.000022548 23 8 -0.000041789 -0.000000450 -0.000021482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903880 RMS 0.000173642 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000392388 RMS 0.000057306 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05842 0.00089 0.00276 0.00728 0.00794 Eigenvalues --- 0.01001 0.01059 0.01152 0.01368 0.01636 Eigenvalues --- 0.01814 0.02120 0.02278 0.02312 0.02524 Eigenvalues --- 0.03223 0.03255 0.03365 0.03516 0.03578 Eigenvalues --- 0.03740 0.03758 0.04154 0.04463 0.04849 Eigenvalues --- 0.05007 0.05601 0.05797 0.06398 0.07819 Eigenvalues --- 0.08459 0.08689 0.10961 0.11120 0.11336 Eigenvalues --- 0.12401 0.14226 0.15949 0.16240 0.24187 Eigenvalues --- 0.29241 0.29727 0.30931 0.31641 0.32652 Eigenvalues --- 0.33496 0.34554 0.35091 0.35300 0.35554 Eigenvalues --- 0.36127 0.36968 0.37341 0.38342 0.39401 Eigenvalues --- 0.39831 0.42319 0.49505 0.53549 0.60105 Eigenvalues --- 0.66910 1.14738 1.162741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 D81 D79 1 0.56031 0.54189 -0.14048 -0.13505 0.13083 R5 R9 R1 D27 D3 1 -0.12359 0.12345 -0.12266 0.12083 -0.11929 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05953 -0.12266 0.00022 -0.05842 2 R2 -0.00472 -0.00213 0.00001 0.00089 3 R3 0.03275 -0.01012 -0.00052 0.00276 4 R4 -0.42392 0.56031 -0.00010 0.00728 5 R5 0.06024 -0.12359 -0.00001 0.00794 6 R6 -0.00479 -0.00221 0.00012 0.01001 7 R7 0.03872 -0.01215 -0.00019 0.01059 8 R8 -0.43953 0.54189 0.00000 0.01152 9 R9 -0.04372 0.12345 -0.00014 0.01368 10 R10 -0.00712 -0.00025 0.00004 0.01636 11 R11 -0.00716 -0.00018 0.00017 0.01814 12 R12 -0.01643 0.00101 -0.00001 0.02120 13 R13 -0.01633 0.00132 0.00008 0.02278 14 R14 0.02246 0.00609 -0.00007 0.02312 15 R15 0.11114 0.05615 0.00002 0.02524 16 R16 -0.01595 0.00097 -0.00002 0.03223 17 R17 -0.01305 -0.00100 0.00004 0.03255 18 R18 0.01665 0.01671 -0.00001 0.03365 19 R19 -0.00400 0.00138 0.00001 0.03516 20 R20 -0.01303 -0.00612 0.00006 0.03578 21 R21 0.06786 -0.14048 -0.00005 0.03740 22 R22 0.00795 -0.00265 -0.00003 0.03758 23 R23 0.01700 0.01598 0.00006 0.04154 24 R24 0.00125 -0.00524 -0.00004 0.04463 25 R25 -0.00476 0.00123 -0.00004 0.04849 26 R26 -0.01312 -0.00633 -0.00006 0.05007 27 A1 -0.02833 0.01793 0.00003 0.05601 28 A2 -0.02176 0.02890 0.00001 0.05797 29 A3 0.02630 -0.03883 0.00002 0.06398 30 A4 -0.01068 -0.00273 0.00001 0.07819 31 A5 0.05899 -0.02288 -0.00005 0.08459 32 A6 0.07985 -0.05710 -0.00001 0.08689 33 A7 -0.02733 0.01842 -0.00004 0.10961 34 A8 -0.02848 0.02988 -0.00001 0.11120 35 A9 0.03721 -0.03522 -0.00001 0.11336 36 A10 -0.00434 -0.00089 0.00003 0.12401 37 A11 0.04824 -0.02870 0.00008 0.14226 38 A12 0.07166 -0.05957 0.00008 0.15949 39 A13 -0.01762 0.01512 0.00002 0.16240 40 A14 0.00309 0.02344 -0.00004 0.24187 41 A15 0.01929 -0.03785 0.00012 0.29241 42 A16 -0.01893 0.01598 0.00000 0.29727 43 A17 0.00504 0.02298 -0.00003 0.30931 44 A18 0.01923 -0.03817 -0.00001 0.31641 45 A19 0.00225 0.00395 -0.00001 0.32652 46 A20 0.00313 -0.02251 -0.00008 0.33496 47 A21 -0.01754 0.01796 0.00006 0.34554 48 A22 0.00762 0.00654 -0.00002 0.35091 49 A23 -0.00349 0.00588 -0.00003 0.35300 50 A24 0.01008 -0.01356 0.00004 0.35554 51 A25 -0.05459 0.06462 0.00000 0.36127 52 A26 -0.02997 0.01370 -0.00002 0.36968 53 A27 0.01051 -0.01536 -0.00002 0.37341 54 A28 0.00042 0.00443 -0.00011 0.38342 55 A29 0.00828 -0.01501 -0.00006 0.39401 56 A30 0.01108 0.00868 0.00004 0.39831 57 A31 0.00175 0.00193 0.00004 0.42319 58 A32 -0.00126 -0.01232 -0.00004 0.49505 59 A33 -0.03122 0.00214 -0.00001 0.53549 60 A34 0.03250 0.01022 0.00004 0.60105 61 A35 0.03643 -0.02357 0.00007 0.66910 62 A36 0.01008 -0.01134 -0.00010 1.14738 63 A37 0.11146 -0.08370 0.00007 1.16274 64 A38 -0.00991 0.01894 0.000001000.00000 65 A39 -0.01688 0.00648 0.000001000.00000 66 A40 -0.05647 0.03665 0.000001000.00000 67 A41 0.02077 -0.01748 0.000001000.00000 68 A42 0.03624 -0.02945 0.000001000.00000 69 A43 0.11246 -0.08563 0.000001000.00000 70 A44 -0.00881 0.02225 0.000001000.00000 71 A45 -0.06183 0.03984 0.000001000.00000 72 A46 -0.01409 0.00331 0.000001000.00000 73 A47 -0.00192 -0.01381 0.000001000.00000 74 A48 -0.03129 0.00292 0.000001000.00000 75 A49 0.03324 0.01084 0.000001000.00000 76 A50 0.02198 -0.01439 0.000001000.00000 77 A51 -0.07978 0.05627 0.000001000.00000 78 D1 -0.04908 0.01227 0.000001000.00000 79 D2 -0.00828 0.01464 0.000001000.00000 80 D3 0.13533 -0.11929 0.000001000.00000 81 D4 0.17613 -0.11692 0.000001000.00000 82 D5 0.03000 -0.03448 0.000001000.00000 83 D6 0.07080 -0.03211 0.000001000.00000 84 D7 -0.14156 0.11091 0.000001000.00000 85 D8 -0.14254 0.08991 0.000001000.00000 86 D9 -0.13444 0.08599 0.000001000.00000 87 D10 0.03946 -0.01968 0.000001000.00000 88 D11 0.03847 -0.04068 0.000001000.00000 89 D12 0.04657 -0.04459 0.000001000.00000 90 D13 -0.06644 0.03611 0.000001000.00000 91 D14 -0.06742 0.01511 0.000001000.00000 92 D15 -0.05933 0.01120 0.000001000.00000 93 D16 0.00616 0.00282 0.000001000.00000 94 D17 -0.00530 -0.00417 0.000001000.00000 95 D18 -0.01377 0.00994 0.000001000.00000 96 D19 -0.00414 0.00721 0.000001000.00000 97 D20 -0.01561 0.00022 0.000001000.00000 98 D21 -0.02407 0.01433 0.000001000.00000 99 D22 0.01049 -0.01077 0.000001000.00000 100 D23 -0.00097 -0.01776 0.000001000.00000 101 D24 -0.00943 -0.00365 0.000001000.00000 102 D25 0.03955 -0.01548 0.000001000.00000 103 D26 0.00297 -0.01727 0.000001000.00000 104 D27 -0.13462 0.12083 0.000001000.00000 105 D28 -0.17119 0.11904 0.000001000.00000 106 D29 -0.03398 0.03585 0.000001000.00000 107 D30 -0.07055 0.03407 0.000001000.00000 108 D31 0.09734 -0.09387 0.000001000.00000 109 D32 0.10926 -0.09657 0.000001000.00000 110 D33 0.11324 -0.11809 0.000001000.00000 111 D34 -0.07473 0.04095 0.000001000.00000 112 D35 -0.06281 0.03826 0.000001000.00000 113 D36 -0.05883 0.01674 0.000001000.00000 114 D37 0.01625 -0.02267 0.000001000.00000 115 D38 0.02817 -0.02537 0.000001000.00000 116 D39 0.03215 -0.04689 0.000001000.00000 117 D40 0.01157 0.00224 0.000001000.00000 118 D41 0.00400 -0.00504 0.000001000.00000 119 D42 0.01986 -0.00999 0.000001000.00000 120 D43 0.02110 -0.00263 0.000001000.00000 121 D44 0.01352 -0.00992 0.000001000.00000 122 D45 0.02939 -0.01486 0.000001000.00000 123 D46 0.00166 0.01607 0.000001000.00000 124 D47 -0.00591 0.00878 0.000001000.00000 125 D48 0.00995 0.00383 0.000001000.00000 126 D49 0.01008 0.00075 0.000001000.00000 127 D50 -0.02924 -0.00720 0.000001000.00000 128 D51 0.04501 0.00813 0.000001000.00000 129 D52 0.00569 0.00018 0.000001000.00000 130 D53 0.04635 -0.05467 0.000001000.00000 131 D54 0.03731 -0.03373 0.000001000.00000 132 D55 0.02287 -0.02444 0.000001000.00000 133 D56 0.01865 0.00487 0.000001000.00000 134 D57 0.01897 0.02602 0.000001000.00000 135 D58 0.00580 0.02743 0.000001000.00000 136 D59 0.03135 -0.01820 0.000001000.00000 137 D60 0.03168 0.00295 0.000001000.00000 138 D61 0.01851 0.00437 0.000001000.00000 139 D62 0.01835 -0.02160 0.000001000.00000 140 D63 0.01867 -0.00045 0.000001000.00000 141 D64 0.00550 0.00097 0.000001000.00000 142 D65 0.08787 -0.05838 0.000001000.00000 143 D66 -0.02699 -0.00112 0.000001000.00000 144 D67 -0.00439 -0.01692 0.000001000.00000 145 D68 -0.17673 0.11050 0.000001000.00000 146 D69 -0.02872 -0.00436 0.000001000.00000 147 D70 -0.00612 -0.02017 0.000001000.00000 148 D71 -0.17846 0.10726 0.000001000.00000 149 D72 0.00552 0.03706 0.000001000.00000 150 D73 0.00632 0.03951 0.000001000.00000 151 D74 -0.00330 -0.00120 0.000001000.00000 152 D75 0.04245 -0.03231 0.000001000.00000 153 D76 -0.13999 0.10755 0.000001000.00000 154 D77 -0.04443 0.02208 0.000001000.00000 155 D78 0.00132 -0.00903 0.000001000.00000 156 D79 -0.18112 0.13083 0.000001000.00000 157 D80 0.12584 -0.10394 0.000001000.00000 158 D81 0.17159 -0.13505 0.000001000.00000 159 D82 -0.01085 0.00481 0.000001000.00000 160 D83 0.08522 -0.08882 0.000001000.00000 161 D84 -0.10601 0.05717 0.000001000.00000 162 D85 0.03662 0.00814 0.000001000.00000 163 D86 0.03925 0.00422 0.000001000.00000 164 D87 0.00216 0.03216 0.000001000.00000 165 D88 0.00480 0.02824 0.000001000.00000 166 D89 0.18886 -0.11047 0.000001000.00000 167 D90 0.19150 -0.11439 0.000001000.00000 168 D91 -0.00463 -0.04291 0.000001000.00000 169 D92 -0.00606 -0.03990 0.000001000.00000 RFO step: Lambda0=8.337907022D-07 Lambda=-1.05222235D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01497772 RMS(Int)= 0.00012938 Iteration 2 RMS(Cart)= 0.00014631 RMS(Int)= 0.00004702 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63127 0.00002 0.00000 0.00117 0.00117 2.63243 R2 2.08367 0.00001 0.00000 0.00017 0.00017 2.08384 R3 2.81476 0.00003 0.00000 0.00060 0.00060 2.81536 R4 4.11951 0.00011 0.00000 -0.01626 -0.01623 4.10329 R5 2.63283 0.00001 0.00000 -0.00035 -0.00034 2.63249 R6 2.08394 -0.00001 0.00000 -0.00008 -0.00008 2.08386 R7 2.81535 0.00003 0.00000 -0.00001 0.00005 2.81539 R8 4.09348 0.00018 0.00000 0.00882 0.00874 4.10222 R9 2.64150 0.00003 0.00000 -0.00078 -0.00078 2.64072 R10 2.07985 0.00000 0.00000 0.00010 0.00010 2.07995 R11 2.07999 0.00000 0.00000 -0.00004 -0.00004 2.07996 R12 2.12069 0.00016 0.00000 0.00115 0.00115 2.12185 R13 2.12935 0.00000 0.00000 -0.00062 -0.00062 2.12873 R14 2.87658 0.00007 0.00000 0.00030 0.00027 2.87685 R15 4.30738 -0.00039 0.00000 -0.10854 -0.10854 4.19884 R16 2.12882 0.00000 0.00000 -0.00009 -0.00009 2.12873 R17 2.12188 0.00001 0.00000 0.00001 0.00001 2.12189 R18 2.80599 0.00010 0.00000 -0.00231 -0.00231 2.80368 R19 2.66789 0.00005 0.00000 0.00099 0.00097 2.66887 R20 2.31321 0.00010 0.00000 0.00012 0.00012 2.31333 R21 2.66497 -0.00005 0.00000 0.00072 0.00076 2.66573 R22 2.06871 0.00004 0.00000 -0.00010 -0.00006 2.06865 R23 2.80245 -0.00007 0.00000 0.00135 0.00136 2.80382 R24 2.06788 0.00001 0.00000 0.00073 0.00073 2.06861 R25 2.66957 0.00001 0.00000 -0.00059 -0.00060 2.66898 R26 2.31350 -0.00002 0.00000 -0.00013 -0.00013 2.31337 A1 2.09654 0.00000 0.00000 -0.00041 -0.00042 2.09612 A2 2.09786 0.00000 0.00000 -0.00128 -0.00127 2.09659 A3 1.67845 0.00000 0.00000 -0.00076 -0.00076 1.67768 A4 2.02746 -0.00001 0.00000 -0.00069 -0.00072 2.02674 A5 1.71413 0.00000 0.00000 0.00114 0.00120 1.71533 A6 1.64711 0.00000 0.00000 0.00616 0.00611 1.65321 A7 2.09741 0.00001 0.00000 -0.00132 -0.00135 2.09605 A8 2.09392 0.00000 0.00000 0.00250 0.00248 2.09641 A9 1.67290 0.00001 0.00000 0.00559 0.00560 1.67850 A10 2.02592 0.00000 0.00000 0.00086 0.00090 2.02682 A11 1.71280 0.00001 0.00000 0.00255 0.00256 1.71536 A12 1.66656 -0.00004 0.00000 -0.01372 -0.01377 1.65279 A13 2.06440 0.00002 0.00000 0.00077 0.00076 2.06516 A14 2.10822 -0.00002 0.00000 -0.00061 -0.00061 2.10761 A15 2.10009 0.00000 0.00000 -0.00015 -0.00015 2.09994 A16 2.06577 0.00000 0.00000 -0.00053 -0.00054 2.06523 A17 2.10754 0.00000 0.00000 -0.00003 -0.00002 2.10753 A18 2.09935 0.00000 0.00000 0.00060 0.00060 2.09995 A19 1.92515 -0.00004 0.00000 -0.00415 -0.00405 1.92110 A20 1.86952 0.00002 0.00000 0.00330 0.00328 1.87280 A21 1.98511 -0.00001 0.00000 -0.00091 -0.00094 1.98417 A22 1.85552 0.00002 0.00000 0.00118 0.00122 1.85673 A23 1.91906 0.00001 0.00000 -0.00026 -0.00040 1.91866 A24 1.90424 0.00000 0.00000 0.00115 0.00120 1.90544 A25 1.72862 0.00005 0.00000 0.01763 0.01755 1.74616 A26 1.98343 0.00000 0.00000 0.00084 0.00082 1.98425 A27 1.87335 0.00001 0.00000 -0.00050 -0.00050 1.87285 A28 1.92171 -0.00002 0.00000 -0.00062 -0.00061 1.92110 A29 1.90513 0.00000 0.00000 0.00022 0.00025 1.90539 A30 1.91934 0.00001 0.00000 -0.00060 -0.00063 1.91871 A31 1.85591 0.00000 0.00000 0.00068 0.00068 1.85659 A32 1.90427 -0.00004 0.00000 -0.00048 -0.00047 1.90379 A33 2.37423 0.00006 0.00000 0.00104 0.00104 2.37527 A34 2.00461 -0.00002 0.00000 -0.00058 -0.00058 2.00403 A35 1.75578 0.00006 0.00000 -0.00342 -0.00330 1.75248 A36 1.87795 0.00000 0.00000 -0.00047 -0.00062 1.87733 A37 1.54535 -0.00009 0.00000 -0.00672 -0.00671 1.53864 A38 1.86708 0.00000 0.00000 0.00150 0.00150 1.86858 A39 2.10033 0.00005 0.00000 0.00666 0.00657 2.10689 A40 2.20085 -0.00002 0.00000 -0.00240 -0.00236 2.19849 A41 1.87535 0.00001 0.00000 0.00137 0.00125 1.87660 A42 1.74021 0.00006 0.00000 0.01398 0.01407 1.75428 A43 1.54004 -0.00005 0.00000 -0.00219 -0.00216 1.53788 A44 1.86989 0.00004 0.00000 -0.00139 -0.00143 1.86847 A45 2.20071 -0.00002 0.00000 -0.00215 -0.00215 2.19856 A46 2.10917 -0.00003 0.00000 -0.00223 -0.00228 2.10689 A47 1.90361 0.00001 0.00000 0.00015 0.00017 1.90377 A48 2.37614 -0.00006 0.00000 -0.00060 -0.00061 2.37554 A49 2.00334 0.00004 0.00000 0.00045 0.00044 2.00378 A50 1.87981 0.00000 0.00000 0.00023 0.00022 1.88003 A51 1.81019 0.00018 0.00000 0.02620 0.02622 1.83641 D1 -2.95279 -0.00002 0.00000 -0.00652 -0.00651 -2.95930 D2 0.03392 -0.00003 0.00000 -0.00615 -0.00615 0.02777 D3 0.57186 -0.00001 0.00000 0.00077 0.00078 0.57264 D4 -2.72461 -0.00002 0.00000 0.00115 0.00113 -2.72348 D5 -1.15114 -0.00001 0.00000 -0.00575 -0.00568 -1.15681 D6 1.83558 -0.00002 0.00000 -0.00538 -0.00532 1.83026 D7 -0.53970 -0.00001 0.00000 -0.00756 -0.00760 -0.54729 D8 1.56849 0.00001 0.00000 -0.00711 -0.00711 1.56138 D9 -2.70159 0.00000 0.00000 -0.00690 -0.00690 -2.70848 D10 2.97037 0.00000 0.00000 -0.00061 -0.00066 2.96972 D11 -1.20463 0.00001 0.00000 -0.00016 -0.00017 -1.20480 D12 0.80848 0.00000 0.00000 0.00005 0.00004 0.80852 D13 1.20109 -0.00001 0.00000 -0.00496 -0.00503 1.19606 D14 -2.97391 0.00001 0.00000 -0.00451 -0.00455 -2.97846 D15 -0.96080 0.00000 0.00000 -0.00430 -0.00434 -0.96514 D16 0.98694 0.00004 0.00000 0.02163 0.02162 1.00856 D17 -0.95977 -0.00003 0.00000 0.01706 0.01702 -0.94275 D18 -3.07177 0.00001 0.00000 0.01878 0.01877 -3.05300 D19 3.11116 0.00005 0.00000 0.02126 0.02126 3.13242 D20 1.16445 -0.00002 0.00000 0.01670 0.01667 1.18111 D21 -0.94755 0.00001 0.00000 0.01842 0.01842 -0.92914 D22 -1.12564 0.00004 0.00000 0.02198 0.02197 -1.10367 D23 -3.07235 -0.00003 0.00000 0.01741 0.01737 -3.05498 D24 1.09883 0.00001 0.00000 0.01914 0.01912 1.11795 D25 2.96242 -0.00001 0.00000 -0.00296 -0.00301 2.95941 D26 -0.02459 0.00000 0.00000 -0.00296 -0.00298 -0.02756 D27 -0.57609 0.00001 0.00000 0.00308 0.00307 -0.57302 D28 2.72008 0.00003 0.00000 0.00308 0.00311 2.72319 D29 1.16558 -0.00003 0.00000 -0.00912 -0.00918 1.15639 D30 -1.82143 -0.00001 0.00000 -0.00912 -0.00915 -1.83058 D31 2.72409 -0.00005 0.00000 -0.01416 -0.01427 2.70982 D32 -1.54680 -0.00004 0.00000 -0.01307 -0.01310 -1.55990 D33 0.55865 -0.00003 0.00000 -0.00990 -0.00990 0.54875 D34 -0.79875 -0.00003 0.00000 -0.00885 -0.00893 -0.80769 D35 1.21355 -0.00002 0.00000 -0.00776 -0.00777 1.20578 D36 -2.96419 -0.00001 0.00000 -0.00459 -0.00456 -2.96875 D37 0.97881 -0.00004 0.00000 -0.01294 -0.01301 0.96580 D38 2.99111 -0.00003 0.00000 -0.01185 -0.01184 2.97927 D39 -1.18663 -0.00002 0.00000 -0.00867 -0.00864 -1.19527 D40 0.92169 0.00008 0.00000 0.02421 0.02420 0.94589 D41 -1.02916 0.00006 0.00000 0.02413 0.02413 -1.00503 D42 3.02686 0.00012 0.00000 0.02937 0.02931 3.05617 D43 -1.20184 0.00007 0.00000 0.02375 0.02374 -1.17810 D44 3.13049 0.00005 0.00000 0.02368 0.02367 -3.12903 D45 0.90332 0.00011 0.00000 0.02891 0.02885 0.93217 D46 3.03275 0.00008 0.00000 0.02530 0.02524 3.05799 D47 1.08190 0.00006 0.00000 0.02522 0.02517 1.10707 D48 -1.14527 0.00011 0.00000 0.03045 0.03035 -1.11492 D49 -0.00096 0.00001 0.00000 0.00086 0.00088 -0.00008 D50 -2.98842 0.00002 0.00000 0.00054 0.00058 -2.98784 D51 2.98680 -0.00001 0.00000 0.00082 0.00080 2.98760 D52 -0.00067 0.00000 0.00000 0.00050 0.00050 -0.00017 D53 -0.58657 -0.00003 0.00000 -0.00731 -0.00736 -0.59392 D54 -2.60767 -0.00004 0.00000 -0.00977 -0.00985 -2.61752 D55 1.61649 -0.00007 0.00000 -0.01167 -0.01176 1.60473 D56 -0.01246 0.00002 0.00000 0.01151 0.01153 -0.00093 D57 -2.10270 0.00000 0.00000 0.01144 0.01145 -2.09125 D58 2.15071 0.00000 0.00000 0.01084 0.01084 2.16155 D59 -2.18119 0.00008 0.00000 0.01786 0.01786 -2.16333 D60 2.01176 0.00006 0.00000 0.01779 0.01778 2.02954 D61 -0.01801 0.00006 0.00000 0.01719 0.01717 -0.00084 D62 2.07337 0.00004 0.00000 0.01592 0.01593 2.08930 D63 -0.01686 0.00002 0.00000 0.01585 0.01585 -0.00101 D64 -2.04664 0.00002 0.00000 0.01525 0.01524 -2.03140 D65 -0.36362 0.00003 0.00000 0.01380 0.01394 -0.34968 D66 -1.95585 0.00001 0.00000 0.00769 0.00780 -1.94805 D67 0.00338 0.00003 0.00000 0.00628 0.00627 0.00964 D68 2.67693 0.00007 0.00000 0.01613 0.01623 2.69316 D69 1.20033 0.00003 0.00000 0.00888 0.00894 1.20926 D70 -3.12363 0.00005 0.00000 0.00746 0.00740 -3.11623 D71 -0.45008 0.00009 0.00000 0.01731 0.01736 -0.43271 D72 -0.01139 -0.00002 0.00000 -0.00393 -0.00390 -0.01529 D73 3.11904 -0.00004 0.00000 -0.00482 -0.00475 3.11429 D74 0.02309 -0.00005 0.00000 -0.02509 -0.02508 -0.00200 D75 1.87962 0.00004 0.00000 -0.00935 -0.00929 1.87033 D76 -1.73811 0.00002 0.00000 -0.02230 -0.02224 -1.76035 D77 -1.85091 -0.00012 0.00000 -0.02168 -0.02174 -1.87265 D78 0.00562 -0.00003 0.00000 -0.00594 -0.00595 -0.00032 D79 2.67108 -0.00005 0.00000 -0.01889 -0.01890 2.65218 D80 1.79347 -0.00018 0.00000 -0.03550 -0.03555 1.75791 D81 -2.63318 -0.00009 0.00000 -0.01976 -0.01976 -2.65295 D82 0.03228 -0.00011 0.00000 -0.03271 -0.03271 -0.00044 D83 2.45158 0.00001 0.00000 -0.01300 -0.01316 2.43841 D84 -1.25335 0.00006 0.00000 0.00071 0.00060 -1.25275 D85 1.93813 0.00006 0.00000 0.01040 0.01035 1.94848 D86 -1.21937 0.00004 0.00000 0.01033 0.01028 -1.20908 D87 -0.01286 0.00001 0.00000 0.00374 0.00376 -0.00910 D88 3.11283 -0.00001 0.00000 0.00367 0.00369 3.11653 D89 -2.70840 0.00003 0.00000 0.01586 0.01586 -2.69254 D90 0.41729 0.00001 0.00000 0.01579 0.01580 0.43309 D91 0.01491 0.00001 0.00000 0.00022 0.00018 0.01509 D92 -3.11455 0.00003 0.00000 0.00028 0.00024 -3.11431 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.077414 0.001800 NO RMS Displacement 0.014984 0.001200 NO Predicted change in Energy=-5.397716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381650 1.374349 0.076421 2 6 0 -1.364881 -1.333893 0.322037 3 6 0 -1.081492 -0.566179 1.449380 4 6 0 -1.090165 0.825491 1.323140 5 1 0 -1.230015 2.451825 -0.102581 6 1 0 -1.199830 -2.424058 0.339671 7 1 0 -0.716318 -1.037894 2.374361 8 1 0 -0.732038 1.460441 2.147792 9 6 0 -2.322552 -0.831799 -0.702851 10 1 0 -2.105795 -1.305410 -1.697568 11 1 0 -3.349939 -1.181870 -0.401397 12 6 0 -2.331404 0.684271 -0.840822 13 1 0 -3.363385 1.070931 -0.607460 14 1 0 -2.118230 0.973108 -1.904748 15 6 0 1.465094 -1.111243 0.183830 16 6 0 0.406683 -0.767463 -0.797383 17 6 0 0.399540 0.637538 -0.923230 18 6 0 1.453325 1.160777 -0.019254 19 8 0 2.070982 0.078202 0.645046 20 1 0 0.105221 -1.483537 -1.568547 21 1 0 0.091953 1.202132 -1.809178 22 8 0 1.927329 -2.140801 0.658087 23 8 0 1.904737 2.262691 0.264702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719408 0.000000 3 C 2.395988 1.393052 0.000000 4 C 1.393025 2.395958 1.397411 0.000000 5 H 1.102719 3.811843 3.396908 2.167302 0.000000 6 H 3.811857 1.102730 2.167296 3.396882 4.895991 7 H 3.397368 2.172621 1.100663 2.171873 4.310135 8 H 2.172553 3.397377 2.171886 1.100667 2.508984 9 C 2.521835 1.489841 2.498575 2.893100 3.512285 10 H 3.294318 2.151411 3.391009 3.833657 4.174660 11 H 3.261400 2.118236 2.991705 3.479958 4.217476 12 C 1.489825 2.521784 2.893256 2.498670 2.209594 13 H 2.118261 3.262080 3.481057 2.992489 2.590953 14 H 2.151413 3.293685 3.833328 3.390866 2.494661 15 C 3.780695 2.842083 2.895482 3.402693 4.476728 16 C 2.923872 2.170803 2.702429 3.045436 3.677682 17 C 2.171366 2.924109 3.044941 2.701986 2.573043 18 C 2.844617 3.779172 3.400670 2.895476 2.978936 19 O 3.731488 3.728740 3.316666 3.318299 4.133959 20 H 3.617211 2.399563 3.370121 3.888755 4.406697 21 H 2.399302 3.618821 3.888714 3.369077 2.494355 22 O 4.862505 3.406270 3.486916 4.283276 5.624913 23 O 3.409537 4.860978 4.280600 3.486442 3.161857 6 7 8 9 10 6 H 0.000000 7 H 2.509024 0.000000 8 H 4.310159 2.508637 0.000000 9 C 2.209670 3.477312 3.988767 0.000000 10 H 2.494491 4.310780 4.931931 1.122833 0.000000 11 H 2.591366 3.829037 4.509277 1.126476 1.800893 12 C 3.512226 3.988955 3.477388 1.522361 2.178014 13 H 4.218173 4.510584 3.829768 2.170903 2.901184 14 H 4.173921 4.931558 4.310697 2.178072 2.287952 15 C 2.974827 3.092308 3.911278 3.900071 4.040867 16 C 2.572564 3.375534 3.864493 2.731629 2.722548 17 C 3.677808 3.863460 3.374732 3.101177 3.263641 18 C 4.474271 3.907800 3.092200 4.323761 4.643937 19 O 4.129501 3.464859 3.467817 4.684877 4.984746 20 H 2.495803 4.052166 4.814477 2.658622 2.221929 21 H 4.408573 4.813837 4.050099 3.345246 3.336214 22 O 3.156065 3.339292 4.718093 4.650497 4.744795 23 O 5.622240 4.713222 3.337996 5.327476 5.715437 11 12 13 14 15 11 H 0.000000 12 C 2.170942 0.000000 13 H 2.262246 1.126476 0.000000 14 H 2.901914 1.122857 1.800815 0.000000 15 C 4.850982 4.322867 5.357447 4.641863 0.000000 16 C 3.800098 3.099442 4.198712 3.260527 1.483643 17 C 4.200136 2.732587 3.800940 2.723078 2.327922 18 C 5.357739 3.902077 4.853324 4.043057 2.281108 19 O 5.662968 4.685737 5.664506 4.985159 1.412303 20 H 3.659422 3.341574 4.413641 3.330447 2.249151 21 H 4.417232 2.660555 3.660697 2.224072 3.348029 22 O 5.467322 5.325840 6.317317 5.712364 1.224161 23 O 6.318252 4.653868 5.471204 4.749085 3.403418 16 17 18 19 20 16 C 0.000000 17 C 1.410644 0.000000 18 C 2.327886 1.483716 0.000000 19 O 2.359162 2.359251 1.412361 0.000000 20 H 1.094684 2.236519 3.348147 3.347124 0.000000 21 H 2.236535 1.094660 2.249194 3.347087 2.696460 22 O 2.513327 3.543144 3.403511 2.223686 2.951266 23 O 3.543166 2.513548 1.224181 2.223576 4.542387 21 22 23 21 H 0.000000 22 O 4.542158 0.000000 23 O 2.951601 4.421086 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 -1.317598 -1.360185 -0.298568 2 6 0 -1.315417 1.359221 -0.301671 3 6 0 -0.849636 0.696561 -1.435039 4 6 0 -0.850816 -0.700848 -1.433428 5 1 0 -1.174358 -2.448464 -0.193122 6 1 0 -1.170429 2.447523 -0.198755 7 1 0 -0.357386 1.250812 -2.248645 8 1 0 -0.359644 -1.257822 -2.245831 9 6 0 -2.407774 0.762526 0.517070 10 1 0 -2.353557 1.146846 1.570689 11 1 0 -3.384004 1.132352 0.093805 12 6 0 -2.408539 -0.759833 0.519358 13 1 0 -3.385587 -1.129889 0.098188 14 1 0 -2.353821 -1.141104 1.574083 15 6 0 1.464534 1.140849 0.247530 16 6 0 0.276229 0.705168 1.021681 17 6 0 0.276875 -0.705476 1.021978 18 6 0 1.465426 -1.140258 0.247560 19 8 0 2.155976 0.000596 -0.217582 20 1 0 -0.152374 1.348021 1.797164 21 1 0 -0.150770 -1.348439 1.797863 22 8 0 1.973661 2.211108 -0.058913 23 8 0 1.975640 -2.209978 -0.059037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615280 0.8510932 0.6475925 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1888958095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005076 -0.000765 0.001387 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6571365. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9292800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1744 364. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 4.01D-11 for 1732 1718. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.647774999396E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8347508. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.12D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.79D-02 Max=2.70D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=6.79D-03 Max=1.01D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.67D-03 Max=2.37D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.13D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.14D-05 Max=3.06D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.42D-06 Max=4.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=8.17D-07 Max=7.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 27 RMS=1.23D-07 Max=1.28D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.85D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 140.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020187 0.000003685 -0.000017029 2 6 -0.000007699 -0.000013935 -0.000016125 3 6 -0.000006542 0.000012465 -0.000001728 4 6 -0.000000777 -0.000006523 0.000012921 5 1 -0.000002727 0.000005373 0.000000968 6 1 -0.000005672 0.000001566 -0.000002038 7 1 -0.000006772 -0.000002207 0.000000017 8 1 -0.000002840 -0.000000942 0.000001021 9 6 -0.000018647 -0.000001324 0.000019391 10 1 -0.000021070 -0.000018181 -0.000012353 11 1 -0.000000121 0.000002952 -0.000011717 12 6 -0.000007088 0.000010438 0.000000665 13 1 0.000000857 -0.000000507 -0.000001085 14 1 -0.000001654 0.000007282 -0.000002646 15 6 -0.000012999 0.000003334 0.000002187 16 6 0.000025760 0.000011293 -0.000012106 17 6 -0.000003313 -0.000008726 0.000020721 18 6 -0.000002978 0.000012494 0.000003927 19 8 0.000001485 0.000007570 0.000003712 20 1 0.000028802 0.000009363 -0.000001575 21 1 0.000017517 0.000001391 -0.000002751 22 8 0.000026713 -0.000023265 0.000026331 23 8 -0.000020422 -0.000013596 -0.000010709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028802 RMS 0.000011789 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038651 RMS 0.000007938 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05901 0.00092 0.00300 0.00719 0.00791 Eigenvalues --- 0.00996 0.01068 0.01153 0.01375 0.01625 Eigenvalues --- 0.01813 0.02124 0.02262 0.02302 0.02514 Eigenvalues --- 0.03223 0.03288 0.03368 0.03516 0.03580 Eigenvalues --- 0.03743 0.03767 0.04159 0.04449 0.04824 Eigenvalues --- 0.04989 0.05566 0.05796 0.06367 0.07821 Eigenvalues --- 0.08475 0.08674 0.10963 0.11118 0.11335 Eigenvalues --- 0.12386 0.14234 0.15926 0.16232 0.24138 Eigenvalues --- 0.29104 0.29693 0.30910 0.31640 0.32639 Eigenvalues --- 0.33443 0.34549 0.35089 0.35301 0.35533 Eigenvalues --- 0.36125 0.36910 0.37359 0.38348 0.39375 Eigenvalues --- 0.39833 0.42325 0.49516 0.53507 0.60074 Eigenvalues --- 0.66901 1.14736 1.162721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 D79 D81 1 0.56761 0.53577 -0.14105 0.13297 -0.13142 R1 R9 R5 D3 D27 1 -0.12384 0.12367 -0.12324 -0.11993 0.11939 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05873 -0.12384 0.00000 -0.05901 2 R2 -0.00474 -0.00229 -0.00001 0.00092 3 R3 0.03269 -0.01094 0.00002 0.00300 4 R4 -0.41877 0.56761 -0.00002 0.00719 5 R5 0.06044 -0.12324 0.00000 0.00791 6 R6 -0.00475 -0.00207 -0.00001 0.00996 7 R7 0.03829 -0.01157 0.00002 0.01068 8 R8 -0.44066 0.53577 0.00000 0.01153 9 R9 -0.04321 0.12367 0.00002 0.01375 10 R10 -0.00711 -0.00026 -0.00001 0.01625 11 R11 -0.00711 -0.00011 0.00000 0.01813 12 R12 -0.01661 0.00106 0.00000 0.02124 13 R13 -0.01609 0.00130 0.00001 0.02262 14 R14 0.02206 0.00614 0.00000 0.02302 15 R15 0.13876 0.05213 0.00001 0.02514 16 R16 -0.01585 0.00105 0.00000 0.03223 17 R17 -0.01299 -0.00097 0.00000 0.03288 18 R18 0.01695 0.01783 0.00000 0.03368 19 R19 -0.00451 0.00091 0.00000 0.03516 20 R20 -0.01299 -0.00621 0.00001 0.03580 21 R21 0.06770 -0.14105 0.00001 0.03743 22 R22 0.00802 -0.00235 -0.00002 0.03767 23 R23 0.01688 0.01498 0.00002 0.04159 24 R24 0.00106 -0.00589 0.00000 0.04449 25 R25 -0.00454 0.00162 0.00000 0.04824 26 R26 -0.01302 -0.00617 0.00000 0.04989 27 A1 -0.02819 0.01772 0.00000 0.05566 28 A2 -0.02153 0.02951 0.00000 0.05796 29 A3 0.02602 -0.03913 0.00001 0.06367 30 A4 -0.01137 -0.00162 0.00000 0.07821 31 A5 0.05848 -0.02293 -0.00001 0.08475 32 A6 0.07839 -0.05856 0.00000 0.08674 33 A7 -0.02713 0.01898 -0.00001 0.10963 34 A8 -0.02847 0.02849 0.00000 0.11118 35 A9 0.03559 -0.03315 0.00001 0.11335 36 A10 -0.00379 -0.00187 0.00001 0.12386 37 A11 0.04747 -0.02849 0.00002 0.14234 38 A12 0.07459 -0.05904 0.00003 0.15926 39 A13 -0.01749 0.01450 0.00001 0.16232 40 A14 0.00317 0.02358 -0.00001 0.24138 41 A15 0.01907 -0.03744 0.00001 0.29104 42 A16 -0.01908 0.01663 0.00000 0.29693 43 A17 0.00514 0.02280 -0.00001 0.30910 44 A18 0.01922 -0.03857 0.00000 0.31640 45 A19 0.00308 0.00487 -0.00001 0.32639 46 A20 0.00257 -0.02284 -0.00002 0.33443 47 A21 -0.01756 0.01849 0.00001 0.34549 48 A22 0.00728 0.00633 0.00000 0.35089 49 A23 -0.00310 0.00561 0.00000 0.35301 50 A24 0.00963 -0.01412 0.00001 0.35533 51 A25 -0.05955 0.06522 0.00000 0.36125 52 A26 -0.02975 0.01311 0.00000 0.36910 53 A27 0.01041 -0.01545 -0.00002 0.37359 54 A28 0.00056 0.00503 -0.00003 0.38348 55 A29 0.00815 -0.01458 -0.00001 0.39375 56 A30 0.01104 0.00855 0.00000 0.39833 57 A31 0.00162 0.00176 0.00001 0.42325 58 A32 -0.00135 -0.01204 -0.00001 0.49516 59 A33 -0.03122 0.00163 0.00000 0.53507 60 A34 0.03259 0.01043 0.00001 0.60074 61 A35 0.03606 -0.02282 0.00001 0.66901 62 A36 0.01042 -0.01014 -0.00005 1.14736 63 A37 0.11301 -0.08331 0.00001 1.16272 64 A38 -0.00952 0.01817 0.000001000.00000 65 A39 -0.01742 0.00474 0.000001000.00000 66 A40 -0.05528 0.03652 0.000001000.00000 67 A41 0.02024 -0.01873 0.000001000.00000 68 A42 0.03294 -0.02746 0.000001000.00000 69 A43 0.11258 -0.08767 0.000001000.00000 70 A44 -0.00937 0.02309 0.000001000.00000 71 A45 -0.06117 0.04049 0.000001000.00000 72 A46 -0.01478 0.00437 0.000001000.00000 73 A47 -0.00143 -0.01397 0.000001000.00000 74 A48 -0.03124 0.00333 0.000001000.00000 75 A49 0.03269 0.01062 0.000001000.00000 76 A50 0.02178 -0.01454 0.000001000.00000 77 A51 -0.08669 0.05582 0.000001000.00000 78 D1 -0.04723 0.01353 0.000001000.00000 79 D2 -0.00683 0.01632 0.000001000.00000 80 D3 0.13448 -0.11993 0.000001000.00000 81 D4 0.17488 -0.11714 0.000001000.00000 82 D5 0.03109 -0.03349 0.000001000.00000 83 D6 0.07148 -0.03069 0.000001000.00000 84 D7 -0.13906 0.11088 0.000001000.00000 85 D8 -0.14014 0.08996 0.000001000.00000 86 D9 -0.13219 0.08612 0.000001000.00000 87 D10 0.03923 -0.02131 0.000001000.00000 88 D11 0.03815 -0.04224 0.000001000.00000 89 D12 0.04610 -0.04607 0.000001000.00000 90 D13 -0.06527 0.03519 0.000001000.00000 91 D14 -0.06635 0.01426 0.000001000.00000 92 D15 -0.05840 0.01043 0.000001000.00000 93 D16 0.00038 0.00439 0.000001000.00000 94 D17 -0.00958 -0.00348 0.000001000.00000 95 D18 -0.01903 0.01129 0.000001000.00000 96 D19 -0.00995 0.00847 0.000001000.00000 97 D20 -0.01990 0.00060 0.000001000.00000 98 D21 -0.02936 0.01537 0.000001000.00000 99 D22 0.00441 -0.00913 0.000001000.00000 100 D23 -0.00555 -0.01700 0.000001000.00000 101 D24 -0.01500 -0.00223 0.000001000.00000 102 D25 0.03986 -0.01375 0.000001000.00000 103 D26 0.00346 -0.01506 0.000001000.00000 104 D27 -0.13493 0.11939 0.000001000.00000 105 D28 -0.17134 0.11808 0.000001000.00000 106 D29 -0.03162 0.03581 0.000001000.00000 107 D30 -0.06803 0.03450 0.000001000.00000 108 D31 0.10069 -0.09268 0.000001000.00000 109 D32 0.11233 -0.09526 0.000001000.00000 110 D33 0.11527 -0.11739 0.000001000.00000 111 D34 -0.07221 0.03955 0.000001000.00000 112 D35 -0.06058 0.03697 0.000001000.00000 113 D36 -0.05763 0.01484 0.000001000.00000 114 D37 0.01930 -0.02352 0.000001000.00000 115 D38 0.03093 -0.02611 0.000001000.00000 116 D39 0.03388 -0.04823 0.000001000.00000 117 D40 0.00533 0.00440 0.000001000.00000 118 D41 -0.00253 -0.00280 0.000001000.00000 119 D42 0.01221 -0.00866 0.000001000.00000 120 D43 0.01460 -0.00115 0.000001000.00000 121 D44 0.00674 -0.00835 0.000001000.00000 122 D45 0.02148 -0.01420 0.000001000.00000 123 D46 -0.00485 0.01772 0.000001000.00000 124 D47 -0.01271 0.01052 0.000001000.00000 125 D48 0.00203 0.00466 0.000001000.00000 126 D49 0.00944 0.00291 0.000001000.00000 127 D50 -0.02950 -0.00548 0.000001000.00000 128 D51 0.04425 0.00979 0.000001000.00000 129 D52 0.00530 0.00141 0.000001000.00000 130 D53 0.04878 -0.05374 0.000001000.00000 131 D54 0.04020 -0.03276 0.000001000.00000 132 D55 0.02626 -0.02255 0.000001000.00000 133 D56 0.01550 0.00477 0.000001000.00000 134 D57 0.01590 0.02615 0.000001000.00000 135 D58 0.00299 0.02758 0.000001000.00000 136 D59 0.02669 -0.01950 0.000001000.00000 137 D60 0.02709 0.00188 0.000001000.00000 138 D61 0.01418 0.00332 0.000001000.00000 139 D62 0.01411 -0.02217 0.000001000.00000 140 D63 0.01451 -0.00079 0.000001000.00000 141 D64 0.00160 0.00064 0.000001000.00000 142 D65 0.08240 -0.05656 0.000001000.00000 143 D66 -0.02885 -0.00317 0.000001000.00000 144 D67 -0.00587 -0.01767 0.000001000.00000 145 D68 -0.18077 0.10838 0.000001000.00000 146 D69 -0.03074 -0.00486 0.000001000.00000 147 D70 -0.00777 -0.01936 0.000001000.00000 148 D71 -0.18266 0.10669 0.000001000.00000 149 D72 0.00634 0.03732 0.000001000.00000 150 D73 0.00722 0.03857 0.000001000.00000 151 D74 0.00209 -0.00125 0.000001000.00000 152 D75 0.04379 -0.03028 0.000001000.00000 153 D76 -0.13438 0.11068 0.000001000.00000 154 D77 -0.03894 0.02104 0.000001000.00000 155 D78 0.00276 -0.00799 0.000001000.00000 156 D79 -0.17541 0.13297 0.000001000.00000 157 D80 0.13396 -0.10239 0.000001000.00000 158 D81 0.17566 -0.13142 0.000001000.00000 159 D82 -0.00251 0.00954 0.000001000.00000 160 D83 0.08774 -0.08806 0.000001000.00000 161 D84 -0.10676 0.05572 0.000001000.00000 162 D85 0.03375 0.00698 0.000001000.00000 163 D86 0.03638 0.00475 0.000001000.00000 164 D87 0.00122 0.03115 0.000001000.00000 165 D88 0.00385 0.02893 0.000001000.00000 166 D89 0.18388 -0.11267 0.000001000.00000 167 D90 0.18651 -0.11489 0.000001000.00000 168 D91 -0.00462 -0.04232 0.000001000.00000 169 D92 -0.00605 -0.04060 0.000001000.00000 RFO step: Lambda0=2.893380570D-10 Lambda=-3.82015564D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121004 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 0.00001 0.00000 0.00005 0.00005 2.63249 R2 2.08384 0.00000 0.00000 0.00001 0.00001 2.08384 R3 2.81536 0.00001 0.00000 0.00001 0.00001 2.81537 R4 4.10329 0.00000 0.00000 -0.00034 -0.00034 4.10294 R5 2.63249 0.00001 0.00000 0.00000 0.00000 2.63249 R6 2.08386 0.00000 0.00000 -0.00001 -0.00001 2.08384 R7 2.81539 0.00000 0.00000 -0.00002 -0.00002 2.81537 R8 4.10222 0.00002 0.00000 0.00069 0.00069 4.10291 R9 2.64072 0.00000 0.00000 0.00000 0.00000 2.64073 R10 2.07995 0.00000 0.00000 0.00000 0.00000 2.07996 R11 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 R12 2.12185 0.00002 0.00000 0.00003 0.00003 2.12187 R13 2.12873 0.00000 0.00000 0.00001 0.00001 2.12874 R14 2.87685 0.00002 0.00000 0.00003 0.00003 2.87688 R15 4.19884 0.00004 0.00000 0.00455 0.00455 4.20339 R16 2.12873 0.00000 0.00000 0.00001 0.00001 2.12874 R17 2.12189 0.00000 0.00000 -0.00002 -0.00002 2.12187 R18 2.80368 0.00003 0.00000 0.00008 0.00008 2.80376 R19 2.66887 0.00001 0.00000 0.00007 0.00007 2.66894 R20 2.31333 0.00004 0.00000 0.00003 0.00003 2.31336 R21 2.66573 0.00000 0.00000 -0.00004 -0.00004 2.66570 R22 2.06865 0.00000 0.00000 -0.00004 -0.00004 2.06861 R23 2.80382 -0.00003 0.00000 -0.00007 -0.00007 2.80374 R24 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R25 2.66898 0.00000 0.00000 -0.00004 -0.00004 2.66893 R26 2.31337 -0.00002 0.00000 -0.00001 -0.00001 2.31335 A1 2.09612 0.00000 0.00000 0.00000 0.00000 2.09611 A2 2.09659 0.00000 0.00000 -0.00019 -0.00019 2.09640 A3 1.67768 0.00000 0.00000 0.00022 0.00022 1.67791 A4 2.02674 0.00000 0.00000 0.00005 0.00005 2.02679 A5 1.71533 0.00000 0.00000 -0.00002 -0.00002 1.71531 A6 1.65321 0.00001 0.00000 0.00018 0.00018 1.65339 A7 2.09605 0.00000 0.00000 0.00006 0.00006 2.09611 A8 2.09641 0.00000 0.00000 0.00001 0.00001 2.09642 A9 1.67850 -0.00001 0.00000 -0.00063 -0.00063 1.67787 A10 2.02682 0.00000 0.00000 -0.00004 -0.00004 2.02678 A11 1.71536 0.00000 0.00000 -0.00004 -0.00004 1.71531 A12 1.65279 0.00001 0.00000 0.00061 0.00061 1.65341 A13 2.06516 0.00001 0.00000 0.00004 0.00004 2.06519 A14 2.10761 -0.00001 0.00000 -0.00005 -0.00005 2.10756 A15 2.09994 0.00000 0.00000 0.00001 0.00001 2.09995 A16 2.06523 -0.00001 0.00000 -0.00004 -0.00004 2.06519 A17 2.10753 0.00000 0.00000 0.00004 0.00004 2.10757 A18 2.09995 0.00000 0.00000 -0.00001 -0.00001 2.09994 A19 1.92110 -0.00001 0.00000 0.00005 0.00005 1.92115 A20 1.87280 0.00000 0.00000 -0.00001 -0.00001 1.87279 A21 1.98417 0.00000 0.00000 0.00004 0.00004 1.98421 A22 1.85673 0.00000 0.00000 -0.00014 -0.00014 1.85659 A23 1.91866 0.00001 0.00000 0.00014 0.00014 1.91880 A24 1.90544 0.00000 0.00000 -0.00009 -0.00009 1.90535 A25 1.74616 0.00000 0.00000 -0.00037 -0.00037 1.74579 A26 1.98425 0.00000 0.00000 -0.00005 -0.00005 1.98420 A27 1.87285 0.00000 0.00000 -0.00007 -0.00007 1.87278 A28 1.92110 0.00000 0.00000 0.00006 0.00006 1.92116 A29 1.90539 0.00000 0.00000 -0.00004 -0.00004 1.90535 A30 1.91871 0.00000 0.00000 0.00009 0.00009 1.91881 A31 1.85659 0.00000 0.00000 0.00000 0.00000 1.85659 A32 1.90379 -0.00002 0.00000 -0.00003 -0.00003 1.90377 A33 2.37527 0.00003 0.00000 0.00016 0.00016 2.37543 A34 2.00403 -0.00001 0.00000 -0.00013 -0.00013 2.00390 A35 1.75248 0.00001 0.00000 0.00081 0.00081 1.75329 A36 1.87733 0.00000 0.00000 -0.00039 -0.00039 1.87694 A37 1.53864 0.00000 0.00000 -0.00021 -0.00021 1.53843 A38 1.86858 0.00000 0.00000 -0.00005 -0.00005 1.86853 A39 2.10689 0.00001 0.00000 -0.00004 -0.00004 2.10686 A40 2.19849 0.00000 0.00000 0.00002 0.00002 2.19851 A41 1.87660 0.00001 0.00000 0.00038 0.00038 1.87698 A42 1.75428 -0.00001 0.00000 -0.00110 -0.00110 1.75317 A43 1.53788 0.00000 0.00000 0.00059 0.00059 1.53846 A44 1.86847 0.00001 0.00000 0.00007 0.00007 1.86854 A45 2.19856 0.00000 0.00000 -0.00005 -0.00005 2.19851 A46 2.10689 -0.00001 0.00000 -0.00002 -0.00002 2.10686 A47 1.90377 0.00001 0.00000 -0.00001 -0.00001 1.90377 A48 2.37554 -0.00002 0.00000 -0.00012 -0.00012 2.37541 A49 2.00378 0.00002 0.00000 0.00013 0.00013 2.00391 A50 1.88003 0.00000 0.00000 0.00001 0.00001 1.88004 A51 1.83641 0.00000 0.00000 -0.00119 -0.00119 1.83522 D1 -2.95930 0.00000 0.00000 -0.00003 -0.00003 -2.95933 D2 0.02777 0.00000 0.00000 -0.00012 -0.00012 0.02765 D3 0.57264 0.00000 0.00000 0.00039 0.00039 0.57303 D4 -2.72348 0.00000 0.00000 0.00030 0.00030 -2.72318 D5 -1.15681 0.00000 0.00000 0.00009 0.00009 -1.15673 D6 1.83026 0.00000 0.00000 0.00000 0.00000 1.83026 D7 -0.54729 -0.00001 0.00000 -0.00100 -0.00100 -0.54829 D8 1.56138 0.00000 0.00000 -0.00112 -0.00112 1.56026 D9 -2.70848 -0.00001 0.00000 -0.00113 -0.00113 -2.70961 D10 2.96972 0.00000 0.00000 -0.00058 -0.00058 2.96913 D11 -1.20480 0.00000 0.00000 -0.00071 -0.00071 -1.20551 D12 0.80852 0.00000 0.00000 -0.00072 -0.00072 0.80781 D13 1.19606 -0.00001 0.00000 -0.00066 -0.00066 1.19539 D14 -2.97846 0.00000 0.00000 -0.00079 -0.00079 -2.97925 D15 -0.96514 -0.00001 0.00000 -0.00080 -0.00080 -0.96593 D16 1.00856 0.00000 0.00000 -0.00179 -0.00179 1.00677 D17 -0.94275 -0.00001 0.00000 -0.00154 -0.00154 -0.94429 D18 -3.05300 0.00000 0.00000 -0.00155 -0.00155 -3.05455 D19 3.13242 0.00000 0.00000 -0.00175 -0.00175 3.13067 D20 1.18111 -0.00001 0.00000 -0.00150 -0.00150 1.17962 D21 -0.92914 0.00000 0.00000 -0.00151 -0.00151 -0.93065 D22 -1.10367 0.00000 0.00000 -0.00166 -0.00166 -1.10533 D23 -3.05498 -0.00001 0.00000 -0.00141 -0.00141 -3.05639 D24 1.11795 0.00000 0.00000 -0.00142 -0.00142 1.11653 D25 2.95941 0.00000 0.00000 -0.00006 -0.00006 2.95934 D26 -0.02756 0.00000 0.00000 -0.00007 -0.00007 -0.02764 D27 -0.57302 -0.00001 0.00000 0.00002 0.00002 -0.57300 D28 2.72319 0.00000 0.00000 0.00001 0.00001 2.72321 D29 1.15639 0.00000 0.00000 0.00036 0.00036 1.15676 D30 -1.83058 0.00000 0.00000 0.00035 0.00035 -1.83022 D31 2.70982 0.00000 0.00000 -0.00039 -0.00039 2.70943 D32 -1.55990 0.00000 0.00000 -0.00054 -0.00055 -1.56044 D33 0.54875 0.00000 0.00000 -0.00065 -0.00065 0.54811 D34 -0.80769 0.00000 0.00000 -0.00029 -0.00029 -0.80798 D35 1.20578 0.00000 0.00000 -0.00044 -0.00044 1.20534 D36 -2.96875 0.00000 0.00000 -0.00054 -0.00054 -2.96930 D37 0.96580 0.00000 0.00000 -0.00003 -0.00003 0.96577 D38 2.97927 0.00000 0.00000 -0.00018 -0.00018 2.97909 D39 -1.19527 0.00000 0.00000 -0.00028 -0.00028 -1.19555 D40 0.94589 -0.00001 0.00000 -0.00183 -0.00183 0.94407 D41 -1.00503 0.00000 0.00000 -0.00198 -0.00198 -1.00702 D42 3.05617 0.00000 0.00000 -0.00184 -0.00184 3.05432 D43 -1.17810 -0.00001 0.00000 -0.00173 -0.00173 -1.17983 D44 -3.12903 0.00000 0.00000 -0.00189 -0.00189 -3.13092 D45 0.93217 0.00000 0.00000 -0.00175 -0.00175 0.93042 D46 3.05799 -0.00001 0.00000 -0.00181 -0.00181 3.05618 D47 1.10707 -0.00001 0.00000 -0.00197 -0.00197 1.10510 D48 -1.11492 0.00000 0.00000 -0.00183 -0.00183 -1.11675 D49 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00003 D50 -2.98784 0.00000 0.00000 0.00019 0.00019 -2.98765 D51 2.98760 0.00000 0.00000 0.00011 0.00011 2.98770 D52 -0.00017 0.00000 0.00000 0.00019 0.00019 0.00002 D53 -0.59392 0.00000 0.00000 0.00099 0.00099 -0.59293 D54 -2.61752 0.00000 0.00000 0.00107 0.00107 -2.61645 D55 1.60473 -0.00001 0.00000 0.00118 0.00118 1.60592 D56 -0.00093 0.00000 0.00000 0.00105 0.00105 0.00012 D57 -2.09125 0.00000 0.00000 0.00120 0.00120 -2.09005 D58 2.16155 0.00000 0.00000 0.00117 0.00117 2.16272 D59 -2.16333 0.00001 0.00000 0.00085 0.00085 -2.16247 D60 2.02954 0.00001 0.00000 0.00100 0.00100 2.03054 D61 -0.00084 0.00000 0.00000 0.00097 0.00097 0.00013 D62 2.08930 0.00000 0.00000 0.00100 0.00100 2.09030 D63 -0.00101 0.00000 0.00000 0.00114 0.00114 0.00013 D64 -2.03140 0.00000 0.00000 0.00111 0.00111 -2.03029 D65 -0.34968 0.00001 0.00000 -0.00192 -0.00192 -0.35159 D66 -1.94805 0.00000 0.00000 -0.00021 -0.00021 -1.94825 D67 0.00964 0.00000 0.00000 -0.00032 -0.00032 0.00932 D68 2.69316 0.00000 0.00000 -0.00045 -0.00045 2.69272 D69 1.20926 0.00000 0.00000 -0.00001 -0.00001 1.20925 D70 -3.11623 0.00000 0.00000 -0.00013 -0.00013 -3.11636 D71 -0.43271 0.00000 0.00000 -0.00025 -0.00025 -0.43297 D72 -0.01529 0.00000 0.00000 0.00015 0.00015 -0.01514 D73 3.11429 0.00000 0.00000 0.00000 0.00000 3.11429 D74 -0.00200 0.00001 0.00000 0.00214 0.00214 0.00014 D75 1.87033 0.00000 0.00000 0.00109 0.00109 1.87141 D76 -1.76035 0.00000 0.00000 0.00109 0.00109 -1.75926 D77 -1.87265 0.00000 0.00000 0.00141 0.00141 -1.87124 D78 -0.00032 0.00000 0.00000 0.00035 0.00035 0.00003 D79 2.65218 -0.00001 0.00000 0.00036 0.00036 2.65254 D80 1.75791 0.00000 0.00000 0.00156 0.00156 1.75948 D81 -2.65295 0.00000 0.00000 0.00051 0.00051 -2.65244 D82 -0.00044 -0.00001 0.00000 0.00051 0.00051 0.00007 D83 2.43841 0.00000 0.00000 0.00164 0.00164 2.44005 D84 -1.25275 0.00000 0.00000 0.00147 0.00147 -1.25128 D85 1.94848 0.00001 0.00000 -0.00028 -0.00028 1.94820 D86 -1.20908 0.00000 0.00000 -0.00023 -0.00023 -1.20931 D87 -0.00910 0.00000 0.00000 -0.00028 -0.00028 -0.00937 D88 3.11653 0.00000 0.00000 -0.00022 -0.00022 3.11631 D89 -2.69254 0.00000 0.00000 -0.00027 -0.00027 -2.69280 D90 0.43309 0.00000 0.00000 -0.00021 -0.00021 0.43288 D91 0.01509 0.00000 0.00000 0.00007 0.00007 0.01516 D92 -3.11431 0.00000 0.00000 0.00003 0.00003 -3.11427 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005167 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-1.908631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380839 1.374109 0.076651 2 6 0 -1.365611 -1.334233 0.321339 3 6 0 -1.081747 -0.567058 1.448928 4 6 0 -1.089556 0.824663 1.323189 5 1 0 -1.228577 2.451557 -0.102012 6 1 0 -1.201193 -2.424494 0.338536 7 1 0 -0.716867 -1.039343 2.373738 8 1 0 -0.730865 1.459080 2.148004 9 6 0 -2.322949 -0.831226 -0.703396 10 1 0 -2.106254 -1.304332 -1.698384 11 1 0 -3.350482 -1.181248 -0.402360 12 6 0 -2.331542 0.684958 -0.840314 13 1 0 -3.363214 1.071690 -0.605677 14 1 0 -2.119301 0.974574 -1.904204 15 6 0 1.465628 -1.110447 0.185257 16 6 0 0.407382 -0.768242 -0.796748 17 6 0 0.399401 0.636627 -0.923802 18 6 0 1.452741 1.161369 -0.020243 19 8 0 2.070797 0.079843 0.645347 20 1 0 0.106849 -1.485172 -1.567448 21 1 0 0.091535 1.200228 -1.810288 22 8 0 1.928404 -2.139175 0.660821 23 8 0 1.903431 2.263879 0.262512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719416 0.000000 3 C 2.395982 1.393052 0.000000 4 C 1.393052 2.395985 1.397412 0.000000 5 H 1.102723 3.811852 3.396912 2.167328 0.000000 6 H 3.811856 1.102723 2.167327 3.396914 4.895989 7 H 3.397384 2.172596 1.100665 2.171881 4.310170 8 H 2.172599 3.397382 2.171880 1.100665 2.509043 9 C 2.521814 1.489831 2.498573 2.893142 3.512260 10 H 3.294090 2.151448 3.390982 3.833562 4.174377 11 H 3.261717 2.118221 2.991932 3.480372 4.217815 12 C 1.489829 2.521823 2.893123 2.498558 2.209636 13 H 2.118216 3.261632 3.480228 2.991833 2.591213 14 H 2.151451 3.294189 3.833620 3.391005 2.494546 15 C 3.779840 2.843328 2.895040 3.401250 4.475392 16 C 2.924077 2.171168 2.702043 3.045045 3.677788 17 C 2.171184 2.924027 3.045079 2.702095 2.572862 18 C 2.843206 3.779923 3.401404 2.895074 2.976699 19 O 3.729923 3.730079 3.317040 3.316934 4.131518 20 H 3.618255 2.399675 3.369602 3.888767 4.407800 21 H 2.399721 3.618094 3.888751 3.369674 2.495341 22 O 4.861636 3.407890 3.486211 4.281488 5.623456 23 O 3.407736 4.861740 4.281714 3.486309 3.158730 6 7 8 9 10 6 H 0.000000 7 H 2.509037 0.000000 8 H 4.310166 2.508639 0.000000 9 C 2.209630 3.477293 3.988824 0.000000 10 H 2.494583 4.310777 4.931819 1.122848 0.000000 11 H 2.591145 3.829202 4.509776 1.126482 1.800814 12 C 3.512274 3.988799 3.477280 1.522377 2.178144 13 H 4.217721 4.509603 3.829110 2.170895 2.901626 14 H 4.174503 4.931883 4.310787 2.178147 2.288219 15 C 2.976936 3.091568 3.908890 3.901408 4.042776 16 C 2.572850 3.374820 3.863694 2.732653 2.723731 17 C 3.677753 3.863768 3.374895 3.100703 3.262761 18 C 4.475545 3.909153 3.091611 4.323537 4.643521 19 O 4.131798 3.465687 3.465484 4.685527 4.985657 20 H 2.495211 4.050953 4.814039 2.660480 2.224337 21 H 4.407630 4.814070 4.051101 3.343912 3.334010 22 O 3.159059 3.337840 4.714961 4.652507 4.747765 23 O 5.623639 4.715349 3.338008 5.326814 5.714440 11 12 13 14 15 11 H 0.000000 12 C 2.170891 0.000000 13 H 2.262129 1.126483 0.000000 14 H 2.901536 1.122847 1.800812 0.000000 15 C 4.852342 4.323629 5.357705 4.643799 0.000000 16 C 3.801008 3.100869 4.199911 3.263126 1.483685 17 C 4.199785 2.732646 3.801020 2.723831 2.327900 18 C 5.357688 3.901318 4.852236 4.042732 2.281127 19 O 5.663771 4.685503 5.663682 4.985747 1.412340 20 H 3.661003 3.344240 4.416320 3.334592 2.249149 21 H 4.416013 2.660386 3.660997 2.224305 3.348067 22 O 5.469425 5.326938 6.317823 5.714779 1.224175 23 O 6.317797 4.652334 5.469243 4.747561 3.403486 16 17 18 19 20 16 C 0.000000 17 C 1.410625 0.000000 18 C 2.327903 1.483677 0.000000 19 O 2.359202 2.359195 1.412338 0.000000 20 H 1.094664 2.236493 3.348051 3.347062 0.000000 21 H 2.236492 1.094662 2.249145 3.347071 2.696401 22 O 2.513458 3.543157 3.403482 2.223636 2.951434 23 O 3.543156 2.513443 1.224174 2.223643 4.542230 21 22 23 21 H 0.000000 22 O 4.542255 0.000000 23 O 2.951410 4.421104 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 -1.316409 -1.359675 -0.300121 2 6 0 -1.316523 1.359742 -0.299858 3 6 0 -0.849923 0.698867 -1.433931 4 6 0 -0.849848 -0.698544 -1.434061 5 1 0 -1.172261 -2.447962 -0.195960 6 1 0 -1.172496 2.448027 -0.195507 7 1 0 -0.358007 1.254584 -2.246743 8 1 0 -0.357854 -1.254055 -2.246966 9 6 0 -2.408495 0.761092 0.517952 10 1 0 -2.354616 1.143859 1.572169 11 1 0 -3.384953 1.131022 0.095290 12 6 0 -2.408488 -0.761285 0.517732 13 1 0 -3.384887 -1.131107 0.094837 14 1 0 -2.354740 -1.144360 1.571843 15 6 0 1.464990 1.140540 0.247544 16 6 0 0.276684 0.705318 1.022032 17 6 0 0.276642 -0.705307 1.022011 18 6 0 1.464936 -1.140588 0.247552 19 8 0 2.155900 -0.000043 -0.217663 20 1 0 -0.151213 1.348208 1.797846 21 1 0 -0.151347 -1.348194 1.797773 22 8 0 1.974664 2.210512 -0.059045 23 8 0 1.974558 -2.210592 -0.059003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615888 0.8510926 0.6475724 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1884273637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000333 0.000035 0.000014 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6575145. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9303363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 4.98D-15 for 1752 331. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-11 for 1733 1719. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.647776330995E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8355038. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.12D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.79D-02 Max=2.71D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=6.79D-03 Max=1.01D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.67D-03 Max=2.37D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.13D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.14D-05 Max=3.06D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.42D-06 Max=4.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=8.17D-07 Max=7.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 27 RMS=1.23D-07 Max=1.28D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.85D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.89D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 140.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000515 -0.000000014 -0.000001374 2 6 -0.000000583 -0.000000026 -0.000001425 3 6 -0.000002629 0.000000143 -0.000000673 4 6 -0.000002965 -0.000000201 -0.000001075 5 1 -0.000000392 -0.000000234 -0.000001198 6 1 -0.000000347 -0.000000250 -0.000000950 7 1 -0.000004429 0.000000047 -0.000000132 8 1 -0.000004597 0.000000022 -0.000000264 9 6 0.000001219 -0.000000469 -0.000003163 10 1 0.000003248 -0.000000483 -0.000002777 11 1 0.000000845 -0.000000562 -0.000005155 12 6 0.000001344 -0.000000277 -0.000003245 13 1 0.000000832 -0.000000590 -0.000005249 14 1 0.000003299 -0.000000473 -0.000002802 15 6 0.000000110 -0.000000201 0.000004327 16 6 0.000001498 0.000000164 0.000002014 17 6 0.000001711 0.000000105 0.000001807 18 6 -0.000000700 -0.000000281 0.000003829 19 8 -0.000001314 0.000000144 0.000005305 20 1 0.000003333 0.000000155 0.000001719 21 1 0.000003114 0.000000098 0.000001039 22 8 -0.000002205 0.000001487 0.000003443 23 8 0.000000123 0.000001696 0.000005996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005996 RMS 0.000002227 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001882 RMS 0.000000359 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05901 0.00091 0.00299 0.00719 0.00791 Eigenvalues --- 0.00996 0.01067 0.01153 0.01374 0.01624 Eigenvalues --- 0.01813 0.02124 0.02262 0.02301 0.02515 Eigenvalues --- 0.03223 0.03287 0.03367 0.03516 0.03580 Eigenvalues --- 0.03743 0.03767 0.04160 0.04449 0.04825 Eigenvalues --- 0.04989 0.05567 0.05796 0.06367 0.07820 Eigenvalues --- 0.08475 0.08673 0.10963 0.11118 0.11333 Eigenvalues --- 0.12385 0.14233 0.15925 0.16232 0.24141 Eigenvalues --- 0.29106 0.29695 0.30910 0.31641 0.32640 Eigenvalues --- 0.33444 0.34549 0.35089 0.35301 0.35535 Eigenvalues --- 0.36125 0.36909 0.37357 0.38349 0.39375 Eigenvalues --- 0.39831 0.42321 0.49516 0.53504 0.60073 Eigenvalues --- 0.66900 1.14734 1.162691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 R21 D79 D81 1 0.56771 0.53565 -0.14103 0.13281 -0.13161 R1 R9 R5 D3 D27 1 -0.12387 0.12366 -0.12322 -0.11997 0.11937 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05877 -0.12387 0.00000 -0.05901 2 R2 -0.00475 -0.00230 0.00000 0.00091 3 R3 0.03267 -0.01092 0.00000 0.00299 4 R4 -0.41881 0.56771 0.00000 0.00719 5 R5 0.06043 -0.12322 0.00000 0.00791 6 R6 -0.00475 -0.00206 0.00000 0.00996 7 R7 0.03836 -0.01157 0.00000 0.01067 8 R8 -0.44091 0.53565 0.00000 0.01153 9 R9 -0.04324 0.12366 0.00000 0.01374 10 R10 -0.00711 -0.00026 0.00000 0.01624 11 R11 -0.00711 -0.00011 0.00000 0.01813 12 R12 -0.01665 0.00106 0.00000 0.02124 13 R13 -0.01610 0.00129 0.00000 0.02262 14 R14 0.02207 0.00615 0.00000 0.02301 15 R15 0.13764 0.05241 0.00000 0.02515 16 R16 -0.01586 0.00105 0.00000 0.03223 17 R17 -0.01299 -0.00096 0.00000 0.03287 18 R18 0.01694 0.01784 0.00000 0.03367 19 R19 -0.00452 0.00091 0.00000 0.03516 20 R20 -0.01301 -0.00621 0.00000 0.03580 21 R21 0.06772 -0.14103 0.00000 0.03743 22 R22 0.00805 -0.00234 0.00000 0.03767 23 R23 0.01689 0.01494 0.00000 0.04160 24 R24 0.00106 -0.00588 0.00000 0.04449 25 R25 -0.00453 0.00163 0.00000 0.04825 26 R26 -0.01302 -0.00617 0.00000 0.04989 27 A1 -0.02824 0.01778 0.00000 0.05567 28 A2 -0.02154 0.02957 0.00000 0.05796 29 A3 0.02603 -0.03926 0.00000 0.06367 30 A4 -0.01137 -0.00165 0.00000 0.07820 31 A5 0.05851 -0.02294 0.00000 0.08475 32 A6 0.07834 -0.05851 0.00000 0.08673 33 A7 -0.02711 0.01890 0.00000 0.10963 34 A8 -0.02849 0.02850 0.00000 0.11118 35 A9 0.03577 -0.03320 0.00000 0.11333 36 A10 -0.00381 -0.00184 0.00000 0.12385 37 A11 0.04749 -0.02848 0.00000 0.14233 38 A12 0.07448 -0.05893 0.00000 0.15925 39 A13 -0.01754 0.01455 0.00000 0.16232 40 A14 0.00319 0.02355 0.00000 0.24141 41 A15 0.01909 -0.03746 0.00000 0.29106 42 A16 -0.01905 0.01659 0.00000 0.29695 43 A17 0.00513 0.02282 0.00000 0.30910 44 A18 0.01922 -0.03855 0.00000 0.31641 45 A19 0.00307 0.00477 0.00000 0.32640 46 A20 0.00257 -0.02276 0.00000 0.33444 47 A21 -0.01755 0.01841 0.00000 0.34549 48 A22 0.00733 0.00635 0.00000 0.35089 49 A23 -0.00316 0.00569 0.00000 0.35301 50 A24 0.00966 -0.01411 0.00000 0.35535 51 A25 -0.05944 0.06520 0.00000 0.36125 52 A26 -0.02979 0.01319 0.00000 0.36909 53 A27 0.01045 -0.01549 0.00000 0.37357 54 A28 0.00056 0.00502 0.00000 0.38349 55 A29 0.00817 -0.01460 0.00000 0.39375 56 A30 0.01103 0.00853 0.00000 0.39831 57 A31 0.00161 0.00176 0.00000 0.42321 58 A32 -0.00134 -0.01206 0.00000 0.49516 59 A33 -0.03128 0.00164 0.00000 0.53504 60 A34 0.03264 0.01044 0.00000 0.60073 61 A35 0.03594 -0.02276 0.00000 0.66900 62 A36 0.01050 -0.01018 0.00000 1.14734 63 A37 0.11306 -0.08329 0.00000 1.16269 64 A38 -0.00955 0.01817 0.000001000.00000 65 A39 -0.01749 0.00488 0.000001000.00000 66 A40 -0.05523 0.03638 0.000001000.00000 67 A41 0.02016 -0.01869 0.000001000.00000 68 A42 0.03320 -0.02759 0.000001000.00000 69 A43 0.11252 -0.08764 0.000001000.00000 70 A44 -0.00935 0.02308 0.000001000.00000 71 A45 -0.06126 0.04056 0.000001000.00000 72 A46 -0.01475 0.00433 0.000001000.00000 73 A47 -0.00145 -0.01396 0.000001000.00000 74 A48 -0.03121 0.00332 0.000001000.00000 75 A49 0.03269 0.01061 0.000001000.00000 76 A50 0.02179 -0.01454 0.000001000.00000 77 A51 -0.08633 0.05578 0.000001000.00000 78 D1 -0.04723 0.01356 0.000001000.00000 79 D2 -0.00679 0.01635 0.000001000.00000 80 D3 0.13444 -0.11997 0.000001000.00000 81 D4 0.17488 -0.11718 0.000001000.00000 82 D5 0.03111 -0.03353 0.000001000.00000 83 D6 0.07155 -0.03075 0.000001000.00000 84 D7 -0.13885 0.11094 0.000001000.00000 85 D8 -0.13989 0.09003 0.000001000.00000 86 D9 -0.13193 0.08616 0.000001000.00000 87 D10 0.03942 -0.02135 0.000001000.00000 88 D11 0.03837 -0.04226 0.000001000.00000 89 D12 0.04634 -0.04613 0.000001000.00000 90 D13 -0.06511 0.03515 0.000001000.00000 91 D14 -0.06615 0.01424 0.000001000.00000 92 D15 -0.05819 0.01037 0.000001000.00000 93 D16 0.00085 0.00428 0.000001000.00000 94 D17 -0.00918 -0.00357 0.000001000.00000 95 D18 -0.01857 0.01117 0.000001000.00000 96 D19 -0.00950 0.00838 0.000001000.00000 97 D20 -0.01953 0.00053 0.000001000.00000 98 D21 -0.02892 0.01526 0.000001000.00000 99 D22 0.00487 -0.00926 0.000001000.00000 100 D23 -0.00516 -0.01710 0.000001000.00000 101 D24 -0.01455 -0.00237 0.000001000.00000 102 D25 0.03992 -0.01372 0.000001000.00000 103 D26 0.00349 -0.01505 0.000001000.00000 104 D27 -0.13500 0.11937 0.000001000.00000 105 D28 -0.17143 0.11804 0.000001000.00000 106 D29 -0.03172 0.03589 0.000001000.00000 107 D30 -0.06815 0.03456 0.000001000.00000 108 D31 0.10084 -0.09266 0.000001000.00000 109 D32 0.11252 -0.09524 0.000001000.00000 110 D33 0.11550 -0.11735 0.000001000.00000 111 D34 -0.07217 0.03949 0.000001000.00000 112 D35 -0.06049 0.03692 0.000001000.00000 113 D36 -0.05751 0.01481 0.000001000.00000 114 D37 0.01931 -0.02352 0.000001000.00000 115 D38 0.03099 -0.02609 0.000001000.00000 116 D39 0.03397 -0.04820 0.000001000.00000 117 D40 0.00582 0.00423 0.000001000.00000 118 D41 -0.00199 -0.00299 0.000001000.00000 119 D42 0.01273 -0.00875 0.000001000.00000 120 D43 0.01508 -0.00127 0.000001000.00000 121 D44 0.00726 -0.00849 0.000001000.00000 122 D45 0.02199 -0.01425 0.000001000.00000 123 D46 -0.00439 0.01757 0.000001000.00000 124 D47 -0.01220 0.01036 0.000001000.00000 125 D48 0.00253 0.00459 0.000001000.00000 126 D49 0.00943 0.00291 0.000001000.00000 127 D50 -0.02956 -0.00546 0.000001000.00000 128 D51 0.04425 0.00981 0.000001000.00000 129 D52 0.00526 0.00144 0.000001000.00000 130 D53 0.04850 -0.05365 0.000001000.00000 131 D54 0.03990 -0.03273 0.000001000.00000 132 D55 0.02594 -0.02258 0.000001000.00000 133 D56 0.01522 0.00469 0.000001000.00000 134 D57 0.01558 0.02608 0.000001000.00000 135 D58 0.00267 0.02753 0.000001000.00000 136 D59 0.02647 -0.01945 0.000001000.00000 137 D60 0.02683 0.00194 0.000001000.00000 138 D61 0.01391 0.00339 0.000001000.00000 139 D62 0.01386 -0.02219 0.000001000.00000 140 D63 0.01422 -0.00081 0.000001000.00000 141 D64 0.00130 0.00065 0.000001000.00000 142 D65 0.08304 -0.05667 0.000001000.00000 143 D66 -0.02881 -0.00301 0.000001000.00000 144 D67 -0.00580 -0.01752 0.000001000.00000 145 D68 -0.18071 0.10845 0.000001000.00000 146 D69 -0.03077 -0.00483 0.000001000.00000 147 D70 -0.00776 -0.01934 0.000001000.00000 148 D71 -0.18267 0.10663 0.000001000.00000 149 D72 0.00632 0.03725 0.000001000.00000 150 D73 0.00723 0.03861 0.000001000.00000 151 D74 0.00164 -0.00124 0.000001000.00000 152 D75 0.04360 -0.03040 0.000001000.00000 153 D76 -0.13463 0.11058 0.000001000.00000 154 D77 -0.03929 0.02099 0.000001000.00000 155 D78 0.00268 -0.00817 0.000001000.00000 156 D79 -0.17556 0.13281 0.000001000.00000 157 D80 0.13368 -0.10245 0.000001000.00000 158 D81 0.17564 -0.13161 0.000001000.00000 159 D82 -0.00260 0.00937 0.000001000.00000 160 D83 0.08742 -0.08800 0.000001000.00000 161 D84 -0.10713 0.05574 0.000001000.00000 162 D85 0.03383 0.00711 0.000001000.00000 163 D86 0.03645 0.00475 0.000001000.00000 164 D87 0.00129 0.03131 0.000001000.00000 165 D88 0.00391 0.02895 0.000001000.00000 166 D89 0.18405 -0.11258 0.000001000.00000 167 D90 0.18667 -0.11494 0.000001000.00000 168 D91 -0.00464 -0.04239 0.000001000.00000 169 D92 -0.00607 -0.04056 0.000001000.00000 RFO step: Lambda0=2.127915899D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 R3 2.81537 0.00000 0.00000 0.00000 0.00000 2.81537 R4 4.10294 0.00000 0.00000 -0.00002 -0.00002 4.10293 R5 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R6 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 R7 2.81537 0.00000 0.00000 0.00000 0.00000 2.81537 R8 4.10291 0.00000 0.00000 0.00002 0.00002 4.10293 R9 2.64073 0.00000 0.00000 0.00000 0.00000 2.64072 R10 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 R11 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 R12 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 R13 2.12874 0.00000 0.00000 0.00000 0.00000 2.12874 R14 2.87688 0.00000 0.00000 0.00000 0.00000 2.87688 R15 4.20339 0.00000 0.00000 -0.00002 -0.00002 4.20337 R16 2.12874 0.00000 0.00000 0.00000 0.00000 2.12874 R17 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 R18 2.80376 0.00000 0.00000 -0.00001 -0.00001 2.80375 R19 2.66894 0.00000 0.00000 0.00000 0.00000 2.66893 R20 2.31336 0.00000 0.00000 0.00000 0.00000 2.31335 R21 2.66570 0.00000 0.00000 0.00000 0.00000 2.66570 R22 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R23 2.80374 0.00000 0.00000 0.00001 0.00001 2.80375 R24 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R25 2.66893 0.00000 0.00000 0.00000 0.00000 2.66893 R26 2.31335 0.00000 0.00000 0.00000 0.00000 2.31335 A1 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A2 2.09640 0.00000 0.00000 0.00001 0.00001 2.09641 A3 1.67791 0.00000 0.00000 -0.00002 -0.00002 1.67789 A4 2.02679 0.00000 0.00000 -0.00001 -0.00001 2.02679 A5 1.71531 0.00000 0.00000 0.00000 0.00000 1.71531 A6 1.65339 0.00000 0.00000 0.00001 0.00001 1.65340 A7 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A8 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09641 A9 1.67787 0.00000 0.00000 0.00002 0.00002 1.67789 A10 2.02678 0.00000 0.00000 0.00001 0.00001 2.02679 A11 1.71531 0.00000 0.00000 0.00000 0.00000 1.71531 A12 1.65341 0.00000 0.00000 -0.00001 -0.00001 1.65340 A13 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A14 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A15 2.09995 0.00000 0.00000 0.00000 0.00000 2.09994 A16 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A17 2.10757 0.00000 0.00000 0.00000 0.00000 2.10756 A18 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A19 1.92115 0.00000 0.00000 0.00000 0.00000 1.92115 A20 1.87279 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.98421 0.00000 0.00000 -0.00001 -0.00001 1.98421 A22 1.85659 0.00000 0.00000 0.00000 0.00000 1.85659 A23 1.91880 0.00000 0.00000 0.00000 0.00000 1.91881 A24 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A25 1.74579 0.00000 0.00000 -0.00004 -0.00004 1.74575 A26 1.98420 0.00000 0.00000 0.00000 0.00000 1.98421 A27 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A28 1.92116 0.00000 0.00000 0.00000 0.00000 1.92115 A29 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A30 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A31 1.85659 0.00000 0.00000 0.00000 0.00000 1.85659 A32 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A33 2.37543 0.00000 0.00000 -0.00001 -0.00001 2.37542 A34 2.00390 0.00000 0.00000 0.00001 0.00001 2.00391 A35 1.75329 0.00000 0.00000 -0.00006 -0.00006 1.75323 A36 1.87694 0.00000 0.00000 0.00002 0.00002 1.87696 A37 1.53843 0.00000 0.00000 0.00002 0.00002 1.53845 A38 1.86853 0.00000 0.00000 0.00001 0.00001 1.86854 A39 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A40 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 A41 1.87698 0.00000 0.00000 -0.00002 -0.00002 1.87696 A42 1.75317 0.00000 0.00000 0.00006 0.00006 1.75323 A43 1.53846 0.00000 0.00000 -0.00002 -0.00002 1.53845 A44 1.86854 0.00000 0.00000 -0.00001 -0.00001 1.86853 A45 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 A46 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A47 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A48 2.37541 0.00000 0.00000 0.00001 0.00001 2.37542 A49 2.00391 0.00000 0.00000 -0.00001 -0.00001 2.00391 A50 1.88004 0.00000 0.00000 0.00000 0.00000 1.88004 A51 1.83522 0.00000 0.00000 0.00008 0.00008 1.83530 D1 -2.95933 0.00000 0.00000 -0.00001 -0.00001 -2.95934 D2 0.02765 0.00000 0.00000 -0.00001 -0.00001 0.02764 D3 0.57303 0.00000 0.00000 -0.00001 -0.00001 0.57301 D4 -2.72318 0.00000 0.00000 -0.00001 -0.00001 -2.72319 D5 -1.15673 0.00000 0.00000 -0.00002 -0.00002 -1.15674 D6 1.83026 0.00000 0.00000 -0.00002 -0.00002 1.83024 D7 -0.54829 0.00000 0.00000 0.00010 0.00010 -0.54819 D8 1.56026 0.00000 0.00000 0.00010 0.00010 1.56036 D9 -2.70961 0.00000 0.00000 0.00010 0.00010 -2.70951 D10 2.96913 0.00000 0.00000 0.00009 0.00009 2.96922 D11 -1.20551 0.00000 0.00000 0.00009 0.00009 -1.20542 D12 0.80781 0.00000 0.00000 0.00009 0.00009 0.80790 D13 1.19539 0.00000 0.00000 0.00008 0.00008 1.19548 D14 -2.97925 0.00000 0.00000 0.00008 0.00008 -2.97916 D15 -0.96593 0.00000 0.00000 0.00009 0.00009 -0.96585 D16 1.00677 0.00000 0.00000 0.00014 0.00014 1.00690 D17 -0.94429 0.00000 0.00000 0.00012 0.00012 -0.94417 D18 -3.05455 0.00000 0.00000 0.00012 0.00012 -3.05443 D19 3.13067 0.00000 0.00000 0.00013 0.00013 3.13080 D20 1.17962 0.00000 0.00000 0.00012 0.00012 1.17973 D21 -0.93065 0.00000 0.00000 0.00012 0.00012 -0.93053 D22 -1.10533 0.00000 0.00000 0.00013 0.00013 -1.10521 D23 -3.05639 0.00000 0.00000 0.00011 0.00011 -3.05628 D24 1.11653 0.00000 0.00000 0.00012 0.00012 1.11665 D25 2.95934 0.00000 0.00000 -0.00001 -0.00001 2.95934 D26 -0.02764 0.00000 0.00000 -0.00001 -0.00001 -0.02764 D27 -0.57300 0.00000 0.00000 -0.00002 -0.00002 -0.57301 D28 2.72321 0.00000 0.00000 -0.00002 -0.00002 2.72319 D29 1.15676 0.00000 0.00000 -0.00002 -0.00002 1.15674 D30 -1.83022 0.00000 0.00000 -0.00002 -0.00002 -1.83024 D31 2.70943 0.00000 0.00000 0.00010 0.00010 2.70953 D32 -1.56044 0.00000 0.00000 0.00010 0.00010 -1.56034 D33 0.54811 0.00000 0.00000 0.00010 0.00010 0.54820 D34 -0.80798 0.00000 0.00000 0.00009 0.00009 -0.80788 D35 1.20534 0.00000 0.00000 0.00009 0.00009 1.20543 D36 -2.96930 0.00000 0.00000 0.00009 0.00009 -2.96921 D37 0.96577 0.00000 0.00000 0.00009 0.00009 0.96586 D38 2.97909 0.00000 0.00000 0.00009 0.00009 2.97917 D39 -1.19555 0.00000 0.00000 0.00008 0.00008 -1.19547 D40 0.94407 0.00000 0.00000 0.00012 0.00012 0.94419 D41 -1.00702 0.00000 0.00000 0.00013 0.00013 -1.00688 D42 3.05432 0.00000 0.00000 0.00012 0.00012 3.05445 D43 -1.17983 0.00000 0.00000 0.00012 0.00012 -1.17972 D44 -3.13092 0.00000 0.00000 0.00013 0.00013 -3.13079 D45 0.93042 0.00000 0.00000 0.00012 0.00012 0.93054 D46 3.05618 0.00000 0.00000 0.00011 0.00011 3.05629 D47 1.10510 0.00000 0.00000 0.00013 0.00013 1.10522 D48 -1.11675 0.00000 0.00000 0.00011 0.00011 -1.11663 D49 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D50 -2.98765 0.00000 0.00000 -0.00003 -0.00003 -2.98768 D51 2.98770 0.00000 0.00000 -0.00003 -0.00003 2.98768 D52 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D53 -0.59293 0.00000 0.00000 -0.00013 -0.00013 -0.59306 D54 -2.61645 0.00000 0.00000 -0.00013 -0.00013 -2.61658 D55 1.60592 0.00000 0.00000 -0.00013 -0.00013 1.60579 D56 0.00012 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D57 -2.09005 0.00000 0.00000 -0.00013 -0.00013 -2.09018 D58 2.16272 0.00000 0.00000 -0.00013 -0.00013 2.16259 D59 -2.16247 0.00000 0.00000 -0.00013 -0.00013 -2.16261 D60 2.03054 0.00000 0.00000 -0.00014 -0.00014 2.03040 D61 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D62 2.09030 0.00000 0.00000 -0.00014 -0.00014 2.09016 D63 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D64 -2.03029 0.00000 0.00000 -0.00014 -0.00014 -2.03042 D65 -0.35159 0.00000 0.00000 0.00021 0.00021 -0.35139 D66 -1.94825 0.00000 0.00000 0.00003 0.00003 -1.94822 D67 0.00932 0.00000 0.00000 0.00003 0.00003 0.00935 D68 2.69272 0.00000 0.00000 0.00005 0.00005 2.69276 D69 1.20925 0.00000 0.00000 0.00003 0.00003 1.20929 D70 -3.11636 0.00000 0.00000 0.00003 0.00003 -3.11633 D71 -0.43297 0.00000 0.00000 0.00005 0.00005 -0.43292 D72 -0.01514 0.00000 0.00000 -0.00001 -0.00001 -0.01516 D73 3.11429 0.00000 0.00000 -0.00001 -0.00001 3.11428 D74 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00001 D75 1.87141 0.00000 0.00000 -0.00009 -0.00009 1.87132 D76 -1.75926 0.00000 0.00000 -0.00012 -0.00012 -1.75938 D77 -1.87124 0.00000 0.00000 -0.00009 -0.00009 -1.87133 D78 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D79 2.65254 0.00000 0.00000 -0.00006 -0.00006 2.65248 D80 1.75948 0.00000 0.00000 -0.00011 -0.00011 1.75936 D81 -2.65244 0.00000 0.00000 -0.00005 -0.00005 -2.65249 D82 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D83 2.44005 0.00000 0.00000 -0.00017 -0.00017 2.43989 D84 -1.25128 0.00000 0.00000 -0.00014 -0.00014 -1.25143 D85 1.94820 0.00000 0.00000 0.00003 0.00003 1.94822 D86 -1.20931 0.00000 0.00000 0.00003 0.00003 -1.20928 D87 -0.00937 0.00000 0.00000 0.00003 0.00003 -0.00935 D88 3.11631 0.00000 0.00000 0.00003 0.00003 3.11633 D89 -2.69280 0.00000 0.00000 0.00005 0.00005 -2.69276 D90 0.43288 0.00000 0.00000 0.00005 0.00005 0.43292 D91 0.01516 0.00000 0.00000 -0.00001 -0.00001 0.01515 D92 -3.11427 0.00000 0.00000 -0.00001 -0.00001 -3.11428 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-5.144100D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3931 1.3434 1.513 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1027 1.0879 1.0927 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4898 1.5121 1.5554 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1712 5.2207 1.5595 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 1.3434 1.5129 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1027 1.0879 1.0927 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4898 1.5121 1.5554 -DE/DX = 0.0 ! ! R8 R(2,16) 2.1712 5.4021 1.5596 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3974 1.4672 1.3393 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1007 1.0877 1.0862 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1007 1.0877 1.0862 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1228 1.0964 1.0967 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1265 1.1037 1.0942 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5224 1.5399 1.5568 -DE/DX = 0.0 ! ! R15 R(10,20) 2.2243 2.2927 2.4874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1265 1.0964 1.0942 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1228 1.1037 1.0968 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4837 1.4915 1.521 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4123 1.3939 1.3901 -DE/DX = 0.0 ! ! R20 R(15,22) 1.2242 1.1977 1.1976 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4106 1.3357 1.5393 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0947 1.0822 1.0959 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4837 1.4915 1.521 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0947 1.0822 1.0959 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4123 1.3939 1.3902 -DE/DX = 0.0 ! ! R26 R(18,23) 1.2242 1.1978 1.1976 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.0984 120.7962 112.6596 -DE/DX = 0.0 ! ! A2 A(4,1,12) 120.1148 120.411 108.1204 -DE/DX = 0.0 ! ! A3 A(4,1,17) 96.1369 149.3514 108.2583 -DE/DX = 0.0 ! ! A4 A(5,1,12) 116.1268 118.6703 111.5058 -DE/DX = 0.0 ! ! A5 A(5,1,17) 98.28 89.3597 109.6763 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.7323 30.7696 106.3736 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.0983 120.7962 112.6555 -DE/DX = 0.0 ! ! A8 A(3,2,9) 120.1159 120.411 108.1101 -DE/DX = 0.0 ! ! A9 A(3,2,16) 96.135 131.4418 108.2654 -DE/DX = 0.0 ! ! A10 A(6,2,9) 116.1261 118.6703 111.5063 -DE/DX = 0.0 ! ! A11 A(6,2,16) 98.2801 107.1677 109.6792 -DE/DX = 0.0 ! ! A12 A(9,2,16) 94.7332 15.8565 106.3781 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.3269 120.7208 114.5056 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.7543 120.7196 121.4057 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.318 118.5486 124.0886 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.3267 120.7208 114.5069 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.7547 120.7196 121.4061 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.3179 118.5486 124.0869 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.0737 110.8744 109.5092 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.3027 108.429 109.0204 -DE/DX = 0.0 ! ! A21 A(2,9,12) 113.6871 111.9238 109.4832 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3748 105.9477 106.9609 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9393 109.9409 110.9628 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1683 109.5299 110.8512 -DE/DX = 0.0 ! ! A25 A(9,10,20) 100.0266 122.1292 90.6442 -DE/DX = 0.0 ! ! A26 A(1,12,9) 113.6865 111.9238 109.4849 -DE/DX = 0.0 ! ! A27 A(1,12,13) 107.3024 110.8744 109.0243 -DE/DX = 0.0 ! ! A28 A(1,12,14) 110.0742 108.429 109.5031 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.1685 109.9409 110.8516 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.9396 109.5299 110.9624 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.3747 105.9477 106.9615 -DE/DX = 0.0 ! ! A32 A(16,15,19) 109.0777 107.5402 109.8317 -DE/DX = 0.0 ! ! A33 A(16,15,22) 136.102 129.7575 128.6322 -DE/DX = 0.0 ! ! A34 A(19,15,22) 114.8151 122.7022 121.5357 -DE/DX = 0.0 ! ! A35 A(2,16,15) 100.4561 142.2719 112.4384 -DE/DX = 0.0 ! ! A36 A(2,16,17) 107.5408 109.5529 109.7735 -DE/DX = 0.0 ! ! A37 A(2,16,20) 88.1456 20.3176 109.266 -DE/DX = 0.0 ! ! A38 A(15,16,17) 107.0589 108.1405 104.4357 -DE/DX = 0.0 ! ! A39 A(15,16,20) 120.714 122.0388 107.939 -DE/DX = 0.0 ! ! A40 A(17,16,20) 125.9651 129.8208 112.9593 -DE/DX = 0.0 ! ! A41 A(1,17,16) 107.5428 86.7117 109.7702 -DE/DX = 0.0 ! ! A42 A(1,17,18) 100.4494 164.693 112.4369 -DE/DX = 0.0 ! ! A43 A(1,17,21) 88.1475 43.2488 109.2772 -DE/DX = 0.0 ! ! A44 A(16,17,18) 107.0594 108.1402 104.4308 -DE/DX = 0.0 ! ! A45 A(16,17,21) 125.9652 129.8208 112.9577 -DE/DX = 0.0 ! ! A46 A(18,17,21) 120.7144 122.039 107.9383 -DE/DX = 0.0 ! ! A47 A(17,18,19) 109.0778 107.5405 109.8322 -DE/DX = 0.0 ! ! A48 A(17,18,23) 136.1012 129.7561 128.6298 -DE/DX = 0.0 ! ! A49 A(19,18,23) 114.8158 122.7034 121.5375 -DE/DX = 0.0 ! ! A50 A(15,19,18) 107.7185 108.6386 111.452 -DE/DX = 0.0 ! ! A51 A(10,20,16) 105.1505 162.4539 89.6804 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.5572 -177.8472 -178.6545 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 1.5843 0.9276 1.4817 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 32.8319 -1.9253 57.6617 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -156.0266 176.8495 -122.2022 -DE/DX = 0.0 ! ! D5 D(17,1,4,3) -66.2756 13.5271 -57.1916 -DE/DX = 0.0 ! ! D6 D(17,1,4,8) 104.8659 -167.6981 122.9445 -DE/DX = 0.0 ! ! D7 D(4,1,12,9) -31.4145 30.0189 -54.6195 -DE/DX = 0.0 ! ! D8 D(4,1,12,13) 89.3963 153.1769 66.8057 -DE/DX = 0.0 ! ! D9 D(4,1,12,14) -155.2494 -90.9086 -176.4835 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) 170.1187 -153.9735 -178.9964 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -69.0705 -30.8155 -57.5713 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 46.2838 85.099 59.1395 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 68.491 -134.5849 61.4675 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -170.6982 -11.4269 -177.1073 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -55.3438 104.4876 -60.3965 -DE/DX = 0.0 ! ! D16 D(4,1,17,16) 57.6834 -9.8272 54.3669 -DE/DX = 0.0 ! ! D17 D(4,1,17,18) -54.1039 -176.0903 -61.4138 -DE/DX = 0.0 ! ! D18 D(4,1,17,21) -175.013 165.9337 178.7562 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 179.3744 179.9268 177.6522 -DE/DX = 0.0 ! ! D20 D(5,1,17,18) 67.5871 13.6637 61.8715 -DE/DX = 0.0 ! ! D21 D(5,1,17,21) -53.3221 -4.3122 -57.9585 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -63.3309 16.862 -61.6274 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) -175.1182 -149.401 -177.408 -DE/DX = 0.0 ! ! D24 D(12,1,17,21) 63.9726 -167.377 62.762 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 169.5578 -177.8472 178.6501 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) -1.5835 0.9276 -1.4812 -DE/DX = 0.0 ! ! D27 D(9,2,3,4) -32.8305 -1.9253 -57.6757 -DE/DX = 0.0 ! ! D28 D(9,2,3,7) 156.0282 176.8495 122.193 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 66.2772 12.2103 57.1813 -DE/DX = 0.0 ! ! D30 D(16,2,3,7) -104.8641 -169.0149 -122.95 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) 155.2387 153.1769 176.5323 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) -89.4069 -90.9086 -66.7563 -DE/DX = 0.0 ! ! D33 D(3,2,9,12) 31.4041 30.0189 54.665 -DE/DX = 0.0 ! ! D34 D(6,2,9,10) -46.2936 -30.8155 -59.1028 -DE/DX = 0.0 ! ! D35 D(6,2,9,11) 69.0609 85.099 57.6086 -DE/DX = 0.0 ! ! D36 D(6,2,9,12) -170.1281 -153.9735 179.0299 -DE/DX = 0.0 ! ! D37 D(16,2,9,10) 55.3346 15.2464 60.4398 -DE/DX = 0.0 ! ! D38 D(16,2,9,11) 170.6891 131.1609 177.1513 -DE/DX = 0.0 ! ! D39 D(16,2,9,12) -68.5 -107.9116 -61.4275 -DE/DX = 0.0 ! ! D40 D(3,2,16,15) 54.091 168.2331 61.4481 -DE/DX = 0.0 ! ! D41 D(3,2,16,17) -57.6978 -9.2025 -54.3416 -DE/DX = 0.0 ! ! D42 D(3,2,16,20) 174.9999 174.4543 -178.7276 -DE/DX = 0.0 ! ! D43 D(6,2,16,15) -67.5995 -2.7337 -61.8386 -DE/DX = 0.0 ! ! D44 D(6,2,16,17) -179.3883 179.8307 -177.6283 -DE/DX = 0.0 ! ! D45 D(6,2,16,20) 53.3094 3.4875 57.9857 -DE/DX = 0.0 ! ! D46 D(9,2,16,15) 175.1063 -141.3372 177.4361 -DE/DX = 0.0 ! ! D47 D(9,2,16,17) 63.3175 41.2272 61.6464 -DE/DX = 0.0 ! ! D48 D(9,2,16,20) -63.9848 -135.116 -62.7396 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) 0.0015 -13.7754 0.0009 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -171.18 167.4236 179.8606 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 171.1828 167.4236 -179.8638 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) 0.0013 -11.3774 -0.0041 -DE/DX = 0.0 ! ! D53 D(2,9,10,20) -33.9722 -176.2573 -30.5931 -DE/DX = 0.0 ! ! D54 D(11,9,10,20) -149.9116 66.3006 -148.5972 -DE/DX = 0.0 ! ! D55 D(12,9,10,20) 92.0123 -51.9631 90.3819 -DE/DX = 0.0 ! ! D56 D(2,9,12,1) 0.0069 -42.129 -0.028 -DE/DX = 0.0 ! ! D57 D(2,9,12,13) -119.751 -165.8133 -120.3443 -DE/DX = 0.0 ! ! D58 D(2,9,12,14) 123.9148 78.1585 120.9556 -DE/DX = 0.0 ! ! D59 D(10,9,12,1) -123.9006 -165.8133 -121.0184 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.3415 70.5025 118.6653 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0073 -45.5258 -0.0347 -DE/DX = 0.0 ! ! D62 D(11,9,12,1) 119.7653 78.1585 120.2821 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0074 -45.5258 -0.0341 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.3268 -161.5541 -118.7342 -DE/DX = 0.0 ! ! D65 D(9,10,20,16) -20.1448 36.8626 -1.9768 -DE/DX = 0.0 ! ! D66 D(19,15,16,2) -111.6266 -177.4546 -119.7338 -DE/DX = 0.0 ! ! D67 D(19,15,16,17) 0.5342 0.0025 -0.7706 -DE/DX = 0.0 ! ! D68 D(19,15,16,20) 154.2812 -179.9987 119.6747 -DE/DX = 0.0 ! ! D69 D(22,15,16,2) 69.2851 2.543 60.0314 -DE/DX = 0.0 ! ! D70 D(22,15,16,17) -178.5542 -179.9999 178.9947 -DE/DX = 0.0 ! ! D71 D(22,15,16,20) -24.8071 -0.0011 -60.5601 -DE/DX = 0.0 ! ! D72 D(16,15,19,18) -0.8677 0.0005 1.352 -DE/DX = 0.0 ! ! D73 D(22,15,19,18) 178.4359 -179.9973 -178.4328 -DE/DX = 0.0 ! ! D74 D(2,16,17,1) 0.0082 2.1272 -0.0174 -DE/DX = 0.0 ! ! D75 D(2,16,17,18) 107.2241 178.3448 120.7316 -DE/DX = 0.0 ! ! D76 D(2,16,17,21) -100.7983 -1.6537 -122.2428 -DE/DX = 0.0 ! ! D77 D(15,16,17,1) -107.2142 -176.2218 -120.7726 -DE/DX = 0.0 ! ! D78 D(15,16,17,18) 0.0017 -0.0042 -0.0236 -DE/DX = 0.0 ! ! D79 D(15,16,17,21) 151.9793 179.9973 117.002 -DE/DX = 0.0 ! ! D80 D(20,16,17,1) 100.8106 3.7795 122.1972 -DE/DX = 0.0 ! ! D81 D(20,16,17,18) -151.9735 179.9971 -117.0538 -DE/DX = 0.0 ! ! D82 D(20,16,17,21) 0.0041 -0.0014 -0.0282 -DE/DX = 0.0 ! ! D83 D(15,16,20,10) 139.8048 166.09 155.5621 -DE/DX = 0.0 ! ! D84 D(17,16,20,10) -71.6932 -13.9114 -89.4944 -DE/DX = 0.0 ! ! D85 D(1,17,18,19) 111.6234 165.5583 119.7667 -DE/DX = 0.0 ! ! D86 D(1,17,18,23) -69.2883 -14.4493 -59.9741 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) -0.5371 0.0046 0.8112 -DE/DX = 0.0 ! ! D88 D(16,17,18,23) 178.5512 179.997 -178.9296 -DE/DX = 0.0 ! ! D89 D(21,17,18,19) -154.2862 -179.9967 -119.6292 -DE/DX = 0.0 ! ! D90 D(21,17,18,23) 24.8021 -0.0044 60.6299 -DE/DX = 0.0 ! ! D91 D(17,18,19,15) 0.8688 -0.003 -1.3683 -DE/DX = 0.0 ! ! D92 D(23,18,19,15) -178.4348 -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 -1.380839 1.374109 0.076651 2 6 0 -1.365611 -1.334233 0.321339 3 6 0 -1.081747 -0.567058 1.448928 4 6 0 -1.089556 0.824663 1.323189 5 1 0 -1.228577 2.451557 -0.102012 6 1 0 -1.201193 -2.424494 0.338536 7 1 0 -0.716867 -1.039343 2.373738 8 1 0 -0.730865 1.459080 2.148004 9 6 0 -2.322949 -0.831226 -0.703396 10 1 0 -2.106254 -1.304332 -1.698384 11 1 0 -3.350482 -1.181248 -0.402360 12 6 0 -2.331542 0.684958 -0.840314 13 1 0 -3.363214 1.071690 -0.605677 14 1 0 -2.119301 0.974574 -1.904204 15 6 0 1.465628 -1.110447 0.185257 16 6 0 0.407382 -0.768242 -0.796748 17 6 0 0.399401 0.636627 -0.923802 18 6 0 1.452741 1.161369 -0.020243 19 8 0 2.070797 0.079843 0.645347 20 1 0 0.106849 -1.485172 -1.567448 21 1 0 0.091535 1.200228 -1.810288 22 8 0 1.928404 -2.139175 0.660821 23 8 0 1.903431 2.263879 0.262512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719416 0.000000 3 C 2.395982 1.393052 0.000000 4 C 1.393052 2.395985 1.397412 0.000000 5 H 1.102723 3.811852 3.396912 2.167328 0.000000 6 H 3.811856 1.102723 2.167327 3.396914 4.895989 7 H 3.397384 2.172596 1.100665 2.171881 4.310170 8 H 2.172599 3.397382 2.171880 1.100665 2.509043 9 C 2.521814 1.489831 2.498573 2.893142 3.512260 10 H 3.294090 2.151448 3.390982 3.833562 4.174377 11 H 3.261717 2.118221 2.991932 3.480372 4.217815 12 C 1.489829 2.521823 2.893123 2.498558 2.209636 13 H 2.118216 3.261632 3.480228 2.991833 2.591213 14 H 2.151451 3.294189 3.833620 3.391005 2.494546 15 C 3.779840 2.843328 2.895040 3.401250 4.475392 16 C 2.924077 2.171168 2.702043 3.045045 3.677788 17 C 2.171184 2.924027 3.045079 2.702095 2.572862 18 C 2.843206 3.779923 3.401404 2.895074 2.976699 19 O 3.729923 3.730079 3.317040 3.316934 4.131518 20 H 3.618255 2.399675 3.369602 3.888767 4.407800 21 H 2.399721 3.618094 3.888751 3.369674 2.495341 22 O 4.861636 3.407890 3.486211 4.281488 5.623456 23 O 3.407736 4.861740 4.281714 3.486309 3.158730 6 7 8 9 10 6 H 0.000000 7 H 2.509037 0.000000 8 H 4.310166 2.508639 0.000000 9 C 2.209630 3.477293 3.988824 0.000000 10 H 2.494583 4.310777 4.931819 1.122848 0.000000 11 H 2.591145 3.829202 4.509776 1.126482 1.800814 12 C 3.512274 3.988799 3.477280 1.522377 2.178144 13 H 4.217721 4.509603 3.829110 2.170895 2.901626 14 H 4.174503 4.931883 4.310787 2.178147 2.288219 15 C 2.976936 3.091568 3.908890 3.901408 4.042776 16 C 2.572850 3.374820 3.863694 2.732653 2.723731 17 C 3.677753 3.863768 3.374895 3.100703 3.262761 18 C 4.475545 3.909153 3.091611 4.323537 4.643521 19 O 4.131798 3.465687 3.465484 4.685527 4.985657 20 H 2.495211 4.050953 4.814039 2.660480 2.224337 21 H 4.407630 4.814070 4.051101 3.343912 3.334010 22 O 3.159059 3.337840 4.714961 4.652507 4.747765 23 O 5.623639 4.715349 3.338008 5.326814 5.714440 11 12 13 14 15 11 H 0.000000 12 C 2.170891 0.000000 13 H 2.262129 1.126483 0.000000 14 H 2.901536 1.122847 1.800812 0.000000 15 C 4.852342 4.323629 5.357705 4.643799 0.000000 16 C 3.801008 3.100869 4.199911 3.263126 1.483685 17 C 4.199785 2.732646 3.801020 2.723831 2.327900 18 C 5.357688 3.901318 4.852236 4.042732 2.281127 19 O 5.663771 4.685503 5.663682 4.985747 1.412340 20 H 3.661003 3.344240 4.416320 3.334592 2.249149 21 H 4.416013 2.660386 3.660997 2.224305 3.348067 22 O 5.469425 5.326938 6.317823 5.714779 1.224175 23 O 6.317797 4.652334 5.469243 4.747561 3.403486 16 17 18 19 20 16 C 0.000000 17 C 1.410625 0.000000 18 C 2.327903 1.483677 0.000000 19 O 2.359202 2.359195 1.412338 0.000000 20 H 1.094664 2.236493 3.348051 3.347062 0.000000 21 H 2.236492 1.094662 2.249145 3.347071 2.696401 22 O 2.513458 3.543157 3.403482 2.223636 2.951434 23 O 3.543156 2.513443 1.224174 2.223643 4.542230 21 22 23 21 H 0.000000 22 O 4.542255 0.000000 23 O 2.951410 4.421104 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 -1.316409 -1.359675 -0.300121 2 6 0 -1.316523 1.359742 -0.299858 3 6 0 -0.849923 0.698867 -1.433931 4 6 0 -0.849848 -0.698544 -1.434061 5 1 0 -1.172261 -2.447962 -0.195960 6 1 0 -1.172496 2.448027 -0.195507 7 1 0 -0.358007 1.254584 -2.246743 8 1 0 -0.357854 -1.254055 -2.246966 9 6 0 -2.408495 0.761092 0.517952 10 1 0 -2.354616 1.143859 1.572169 11 1 0 -3.384953 1.131022 0.095290 12 6 0 -2.408488 -0.761285 0.517732 13 1 0 -3.384887 -1.131107 0.094837 14 1 0 -2.354740 -1.144360 1.571843 15 6 0 1.464990 1.140540 0.247544 16 6 0 0.276684 0.705318 1.022032 17 6 0 0.276642 -0.705307 1.022011 18 6 0 1.464936 -1.140588 0.247552 19 8 0 2.155900 -0.000043 -0.217663 20 1 0 -0.151213 1.348208 1.797846 21 1 0 -0.151347 -1.348194 1.797773 22 8 0 1.974664 2.210512 -0.059045 23 8 0 1.974558 -2.210592 -0.059003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615888 0.8510926 0.6475724 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55694 -1.45327 -1.44973 -1.37396 -1.23068 Alpha occ. eigenvalues -- -1.18167 -1.17383 -0.97633 -0.88153 -0.86062 Alpha occ. eigenvalues -- -0.83674 -0.81446 -0.68504 -0.65582 -0.64874 Alpha occ. eigenvalues -- -0.64637 -0.62855 -0.59905 -0.58490 -0.56212 Alpha occ. eigenvalues -- -0.55734 -0.55039 -0.53698 -0.52181 -0.51320 Alpha occ. eigenvalues -- -0.47445 -0.46340 -0.45819 -0.44685 -0.44174 Alpha occ. eigenvalues -- -0.43629 -0.43488 -0.36411 -0.33548 Alpha virt. eigenvalues -- -0.03796 -0.01287 0.02745 0.04695 0.06185 Alpha virt. eigenvalues -- 0.07242 0.09373 0.10390 0.12632 0.12898 Alpha virt. eigenvalues -- 0.13492 0.13829 0.14058 0.14312 0.15201 Alpha virt. eigenvalues -- 0.15386 0.15748 0.16110 0.16689 0.16841 Alpha virt. eigenvalues -- 0.17009 0.17450 0.18590 0.18866 0.19124 Alpha virt. eigenvalues -- 0.19976 0.21790 0.22253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068843 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.068832 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162002 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162007 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855328 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855327 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847359 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847359 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.147328 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895126 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892945 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.147325 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892949 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.895126 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.654855 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.202042 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.202053 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.654854 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.301082 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.805126 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.805127 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.318501 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.318506 Mulliken charges: 1 1 C -0.068843 2 C -0.068832 3 C -0.162002 4 C -0.162007 5 H 0.144672 6 H 0.144673 7 H 0.152641 8 H 0.152641 9 C -0.147328 10 H 0.104874 11 H 0.107055 12 C -0.147325 13 H 0.107051 14 H 0.104874 15 C 0.345145 16 C -0.202042 17 C -0.202053 18 C 0.345146 19 O -0.301082 20 H 0.194874 21 H 0.194873 22 O -0.318501 23 O -0.318506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075830 2 C 0.075841 3 C -0.009360 4 C -0.009365 9 C 0.064601 12 C 0.064600 15 C 0.345145 16 C -0.007168 17 C -0.007180 18 C 0.345146 19 O -0.301082 22 O -0.318501 23 O -0.318506 APT charges: 1 1 C -0.107380 2 C -0.107376 3 C -0.267606 4 C -0.267595 5 H 0.136633 6 H 0.136638 7 H 0.194060 8 H 0.194058 9 C -0.084717 10 H 0.067588 11 H 0.076406 12 C -0.084699 13 H 0.076397 14 H 0.067589 15 C 1.584518 16 C -0.202190 17 C -0.202254 18 C 1.584550 19 O -1.128861 20 H 0.180846 21 H 0.180854 22 O -1.013744 23 O -1.013760 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029253 2 C 0.029262 3 C -0.073546 4 C -0.073537 9 C 0.059277 12 C 0.059287 15 C 1.584518 16 C -0.021344 17 C -0.021400 18 C 1.584550 19 O -1.128861 22 O -1.013744 23 O -1.013760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4504 Y= 0.0003 Z= 2.6063 Tot= 7.8931 N-N= 4.681884273637D+02 E-N=-8.386939598010D+02 KE=-4.707974842774D+01 Exact polarizability: 134.425 -0.002 173.456 5.258 0.000 113.553 Approx polarizability: 69.968 -0.001 114.747 1.276 0.000 72.245 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -776.2582 -18.6802 -14.8871 -3.6272 -0.0186 0.0357 Low frequencies --- 0.1195 58.5323 110.3430 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 38.2935798 56.7703454 20.3495698 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 -- -776.2581 58.5262 110.3423 Red. masses -- 6.5742 4.2614 6.9109 Frc consts -- 2.3340 0.0086 0.0496 IR Inten -- 213.8958 3.2649 6.4210 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.25 0.09 0.03 -0.11 0.13 0.00 0.05 2 6 0.24 -0.07 0.25 -0.09 0.03 0.11 0.13 0.00 0.05 3 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.10 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 0.08 0.03 0.04 0.18 0.04 -0.19 0.12 0.00 0.07 6 1 0.08 -0.03 0.04 -0.18 0.04 0.19 0.12 0.00 0.07 7 1 -0.22 0.05 -0.11 -0.11 0.26 0.09 0.37 0.00 0.17 8 1 -0.22 -0.05 -0.11 0.11 0.26 -0.09 0.37 0.00 0.17 9 6 -0.01 0.00 0.00 -0.01 -0.12 0.11 0.05 0.00 -0.07 10 1 -0.08 -0.01 0.01 0.08 -0.28 0.17 -0.06 0.00 -0.06 11 1 0.05 0.03 -0.09 -0.06 -0.07 0.26 0.09 0.00 -0.17 12 6 -0.01 0.00 0.00 0.01 -0.12 -0.11 0.05 0.00 -0.07 13 1 0.05 -0.03 -0.09 0.06 -0.07 -0.26 0.09 0.00 -0.17 14 1 -0.08 0.01 0.01 -0.08 -0.28 -0.17 -0.06 0.00 -0.06 15 6 -0.03 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 16 6 -0.22 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 17 6 -0.22 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 18 6 -0.03 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.18 0.00 -0.11 20 1 0.28 -0.12 0.26 0.09 0.11 -0.03 0.04 0.01 0.18 21 1 0.28 0.12 0.26 -0.09 0.11 0.03 0.04 -0.01 0.18 22 8 0.01 -0.01 0.00 0.03 -0.05 -0.18 -0.20 0.01 -0.15 23 8 0.01 0.01 0.00 -0.03 -0.05 0.18 -0.21 -0.01 -0.15 4 5 6 A A A Frequencies -- 111.5601 165.9481 183.5534 Red. masses -- 7.3157 15.5831 2.3436 Frc consts -- 0.0536 0.2528 0.0465 IR Inten -- 0.5541 1.7147 0.6071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.07 -0.07 -0.02 0.00 0.00 -0.11 -0.06 -0.03 2 6 0.12 0.07 0.07 -0.02 0.00 0.00 0.11 -0.06 0.03 3 6 0.07 0.09 0.04 -0.04 0.00 -0.01 0.02 -0.08 0.00 4 6 -0.07 0.09 -0.04 -0.04 0.00 -0.01 -0.02 -0.08 0.00 5 1 -0.23 0.05 -0.14 -0.01 0.00 0.00 -0.12 -0.05 0.02 6 1 0.23 0.05 0.14 -0.01 0.00 0.00 0.12 -0.05 -0.02 7 1 0.14 0.09 0.08 -0.06 0.00 -0.02 0.01 -0.10 -0.01 8 1 -0.14 0.09 -0.08 -0.06 0.00 -0.02 -0.01 -0.10 0.01 9 6 0.02 0.13 -0.01 -0.01 0.00 0.02 0.13 0.00 0.12 10 1 -0.06 0.15 -0.01 0.01 0.00 0.02 0.38 -0.18 0.18 11 1 0.07 0.16 -0.11 -0.01 0.00 0.03 0.12 0.24 0.36 12 6 -0.02 0.13 0.01 -0.01 0.00 0.02 -0.13 0.00 -0.12 13 1 -0.07 0.16 0.11 -0.01 0.00 0.03 -0.12 0.24 -0.36 14 1 0.06 0.15 0.01 0.01 0.00 0.02 -0.38 -0.18 -0.18 15 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 16 6 -0.03 -0.18 0.05 0.00 0.00 -0.02 0.01 0.03 0.00 17 6 0.03 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.03 0.00 18 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.04 0.00 20 1 -0.01 -0.26 0.12 -0.04 0.00 -0.04 0.07 0.02 0.04 21 1 0.01 -0.26 -0.12 -0.04 0.00 -0.04 -0.07 0.02 -0.04 22 8 -0.32 -0.02 -0.16 -0.22 0.01 -0.36 -0.01 0.04 -0.01 23 8 0.32 -0.02 0.16 -0.22 -0.01 -0.36 0.01 0.04 0.01 7 8 9 A A A Frequencies -- 218.6079 235.4608 337.0456 Red. masses -- 4.0802 3.0381 3.0751 Frc consts -- 0.1149 0.0992 0.2058 IR Inten -- 9.7401 2.4079 0.5965 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.15 0.07 0.15 -0.08 -0.03 -0.07 2 6 0.10 0.00 -0.09 -0.15 0.07 -0.15 -0.08 0.03 -0.07 3 6 -0.09 0.00 -0.17 -0.11 0.01 -0.08 0.15 0.00 0.05 4 6 -0.09 0.00 -0.17 0.11 0.01 0.08 0.15 0.00 0.05 5 1 0.13 0.01 -0.11 0.15 0.08 0.20 -0.20 -0.06 -0.16 6 1 0.13 -0.01 -0.11 -0.15 0.08 -0.20 -0.20 0.06 -0.16 7 1 -0.25 0.00 -0.27 -0.22 -0.01 -0.16 0.30 -0.01 0.14 8 1 -0.25 0.00 -0.27 0.22 -0.01 0.16 0.30 0.01 0.14 9 6 0.22 0.00 0.07 0.03 0.07 0.07 0.07 0.00 0.11 10 1 0.35 0.00 0.06 0.30 -0.02 0.09 0.28 -0.01 0.11 11 1 0.15 -0.01 0.21 -0.07 0.14 0.36 -0.02 0.00 0.34 12 6 0.22 0.00 0.07 -0.03 0.07 -0.07 0.07 0.00 0.11 13 1 0.15 0.01 0.21 0.07 0.14 -0.36 -0.02 0.00 0.34 14 1 0.35 0.00 0.06 -0.30 -0.02 -0.09 0.28 0.01 0.11 15 6 -0.05 0.00 0.05 -0.03 -0.04 0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.08 0.00 -0.07 0.01 -0.09 0.00 -0.15 17 6 -0.02 0.00 0.08 0.00 -0.07 -0.01 -0.09 0.00 -0.15 18 6 -0.05 0.00 0.05 0.03 -0.04 -0.02 -0.04 0.00 -0.06 19 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 20 1 -0.04 0.01 0.05 -0.07 -0.05 -0.05 -0.07 0.00 -0.13 21 1 -0.04 -0.01 0.05 0.07 -0.05 0.05 -0.07 0.00 -0.13 22 8 -0.10 0.02 0.04 -0.06 -0.03 0.03 -0.03 0.02 0.05 23 8 -0.10 -0.02 0.04 0.06 -0.03 -0.03 -0.03 -0.02 0.05 10 11 12 A A A Frequencies -- 390.8853 444.9932 490.4704 Red. masses -- 10.7239 7.7384 2.1298 Frc consts -- 0.9654 0.9028 0.3019 IR Inten -- 34.1125 2.0099 1.1143 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.06 0.05 0.00 0.07 0.09 0.03 0.06 2 6 0.04 -0.01 0.06 -0.05 0.00 -0.07 -0.09 0.03 -0.06 3 6 -0.04 0.00 0.02 0.03 -0.02 0.00 0.17 -0.01 0.08 4 6 -0.04 0.00 0.02 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 5 1 0.11 0.03 0.13 0.01 -0.02 0.01 0.12 0.03 0.06 6 1 0.11 -0.03 0.13 -0.01 -0.02 -0.01 -0.12 0.03 -0.06 7 1 -0.08 0.00 0.00 0.11 -0.06 0.02 0.53 -0.06 0.26 8 1 -0.08 0.00 0.00 -0.11 -0.06 -0.02 -0.53 -0.06 -0.26 9 6 -0.05 0.00 -0.05 0.00 -0.05 -0.03 -0.01 -0.01 0.01 10 1 -0.18 0.01 -0.05 0.02 -0.01 -0.05 0.14 -0.04 0.02 11 1 0.01 0.00 -0.19 -0.02 -0.08 -0.02 -0.09 -0.01 0.19 12 6 -0.05 0.00 -0.05 0.00 -0.05 0.03 0.01 -0.01 -0.01 13 1 0.01 0.00 -0.19 0.02 -0.08 0.02 0.09 -0.01 -0.19 14 1 -0.18 -0.01 -0.05 -0.02 -0.01 0.05 -0.14 -0.04 -0.02 15 6 0.14 -0.02 -0.11 0.13 0.08 0.29 -0.01 -0.01 -0.02 16 6 0.16 -0.02 -0.10 0.20 -0.01 0.32 0.01 0.00 -0.02 17 6 0.16 0.02 -0.10 -0.20 -0.01 -0.32 -0.01 0.00 0.02 18 6 0.14 0.02 -0.11 -0.13 0.08 -0.29 0.01 -0.01 0.02 19 8 0.24 0.00 -0.15 0.00 0.06 0.00 0.00 -0.01 0.00 20 1 0.20 0.01 -0.10 0.10 -0.18 0.37 -0.03 0.05 -0.07 21 1 0.20 -0.01 -0.10 -0.10 -0.18 -0.37 0.03 0.05 0.07 22 8 -0.31 0.28 0.22 0.03 0.00 -0.16 -0.01 0.00 0.02 23 8 -0.31 -0.28 0.22 -0.03 0.00 0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 551.8776 582.7309 598.5186 Red. masses -- 6.3641 5.5703 5.4062 Frc consts -- 1.1420 1.1145 1.1410 IR Inten -- 32.4080 2.4290 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 2 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 3 6 -0.02 -0.07 0.07 0.10 0.18 -0.16 0.11 -0.02 -0.18 4 6 0.02 -0.07 -0.07 -0.10 0.18 0.16 0.11 0.02 -0.18 5 1 -0.04 -0.02 0.02 0.07 0.06 -0.06 -0.07 0.30 0.00 6 1 0.04 -0.02 -0.02 -0.07 0.06 0.06 -0.07 -0.30 0.00 7 1 0.03 -0.02 0.13 0.09 0.04 -0.25 0.15 0.19 -0.01 8 1 -0.03 -0.02 -0.13 -0.09 0.04 0.25 0.15 -0.19 -0.01 9 6 -0.07 0.10 0.06 0.18 -0.20 -0.11 -0.15 -0.03 0.11 10 1 -0.06 0.06 0.08 0.28 -0.17 -0.12 0.11 0.03 0.08 11 1 -0.09 0.10 0.12 0.18 -0.13 -0.08 -0.16 0.13 0.28 12 6 0.07 0.10 -0.06 -0.18 -0.20 0.11 -0.15 0.03 0.11 13 1 0.09 0.10 -0.12 -0.18 -0.13 0.08 -0.16 -0.13 0.28 14 1 0.06 0.06 -0.08 -0.28 -0.17 0.12 0.11 -0.03 0.08 15 6 -0.22 0.14 0.05 -0.10 0.04 0.00 0.07 0.00 0.08 16 6 -0.18 -0.13 0.02 -0.07 -0.05 -0.01 0.04 0.01 0.05 17 6 0.18 -0.13 -0.02 0.07 -0.05 0.01 0.04 -0.01 0.05 18 6 0.22 0.14 -0.05 0.10 0.04 0.00 0.07 0.00 0.08 19 8 0.00 0.19 0.00 0.00 0.06 0.00 -0.01 0.00 -0.05 20 1 -0.31 -0.33 0.12 -0.13 -0.10 -0.01 0.07 0.00 0.07 21 1 0.31 -0.33 -0.12 0.13 -0.10 0.01 0.07 0.00 0.07 22 8 0.18 -0.10 -0.09 0.06 -0.04 -0.02 -0.01 0.01 -0.02 23 8 -0.18 -0.10 0.09 -0.06 -0.04 0.02 -0.01 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.7008 699.9888 731.6960 Red. masses -- 7.3362 12.1978 5.9718 Frc consts -- 1.9676 3.5214 1.8837 IR Inten -- 10.7780 3.5329 13.9534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.02 -0.01 0.02 0.00 -0.03 0.01 -0.02 2 6 -0.03 0.11 -0.02 -0.01 -0.02 0.00 0.03 0.01 0.02 3 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 0.02 0.00 0.01 4 6 -0.01 0.01 0.05 0.00 0.00 -0.01 -0.02 0.00 -0.01 5 1 -0.23 -0.15 -0.19 0.01 0.02 0.02 0.15 0.05 0.12 6 1 -0.23 0.15 -0.19 0.01 -0.02 0.02 -0.15 0.05 -0.12 7 1 -0.05 -0.05 -0.01 0.01 0.01 0.00 0.02 0.00 0.01 8 1 -0.05 0.05 -0.01 0.01 -0.01 0.00 -0.02 0.00 -0.01 9 6 0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 10 1 0.04 -0.04 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.03 11 1 -0.02 -0.01 0.05 0.00 0.00 0.00 0.02 0.02 0.01 12 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 13 1 -0.02 0.01 0.05 0.00 0.00 0.00 -0.02 0.02 -0.01 14 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.02 -0.03 -0.03 15 6 0.26 0.04 0.37 -0.07 0.39 -0.06 0.09 -0.05 0.31 16 6 -0.05 0.03 -0.11 0.12 0.03 -0.04 -0.23 0.17 -0.12 17 6 -0.05 -0.03 -0.11 0.12 -0.03 -0.04 0.23 0.17 0.12 18 6 0.26 -0.04 0.37 -0.07 -0.39 -0.06 -0.09 -0.05 -0.31 19 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 -0.03 0.00 20 1 -0.28 -0.10 -0.13 -0.01 -0.25 0.13 -0.41 0.18 -0.21 21 1 -0.28 0.10 -0.13 -0.01 0.25 0.13 0.41 0.18 0.21 22 8 -0.04 0.06 -0.09 0.13 0.37 -0.05 -0.09 -0.09 -0.03 23 8 -0.04 -0.06 -0.09 0.13 -0.37 -0.05 0.09 -0.09 0.03 19 20 21 A A A Frequencies -- 770.6196 794.9134 797.0478 Red. masses -- 6.4364 1.1461 1.2531 Frc consts -- 2.2520 0.4267 0.4690 IR Inten -- 6.8549 121.2469 9.1580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 0.04 0.00 2 6 0.01 0.02 0.01 0.01 0.01 0.01 0.00 -0.04 0.00 3 6 0.00 -0.03 0.02 -0.06 0.01 -0.01 -0.01 0.01 -0.02 4 6 0.00 -0.03 -0.02 -0.06 -0.01 -0.01 -0.01 -0.01 -0.02 5 1 0.13 0.05 0.12 0.37 0.07 0.26 0.11 0.06 0.06 6 1 -0.13 0.05 -0.12 0.37 -0.07 0.26 0.10 -0.06 0.06 7 1 -0.04 -0.03 0.00 0.40 -0.06 0.21 0.17 0.01 0.09 8 1 0.04 -0.03 0.00 0.40 0.06 0.21 0.17 -0.01 0.09 9 6 0.02 -0.01 0.00 -0.01 0.01 -0.03 0.04 0.00 0.08 10 1 -0.03 0.00 0.00 0.16 -0.10 0.01 -0.33 0.24 -0.01 11 1 0.04 -0.01 -0.06 -0.04 0.10 0.16 0.11 -0.22 -0.32 12 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.03 0.04 0.00 0.08 13 1 -0.04 -0.01 0.06 -0.04 -0.10 0.16 0.11 0.22 -0.32 14 1 0.03 0.00 0.00 0.16 0.10 0.01 -0.33 -0.24 -0.01 15 6 -0.25 -0.05 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 16 6 -0.02 0.27 0.24 -0.01 -0.01 -0.02 -0.01 -0.02 -0.03 17 6 0.02 0.27 -0.24 -0.01 0.01 -0.02 -0.01 0.02 -0.03 18 6 0.25 -0.05 0.07 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.17 0.27 0.34 -0.05 -0.01 -0.04 -0.24 0.03 -0.20 21 1 -0.17 0.27 -0.34 -0.05 0.01 -0.04 -0.24 -0.03 -0.20 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 876.4274 891.9527 966.6363 Red. masses -- 1.5062 1.1322 1.4180 Frc consts -- 0.6817 0.5307 0.7807 IR Inten -- 3.0020 21.4868 0.2614 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.02 0.02 0.02 0.01 -0.01 -0.06 -0.01 2 6 -0.02 -0.07 -0.02 0.02 -0.02 0.01 0.01 -0.06 0.01 3 6 -0.01 0.04 -0.08 0.05 0.01 0.03 0.06 0.03 -0.04 4 6 0.01 0.04 0.08 0.05 -0.01 0.03 -0.06 0.03 0.04 5 1 -0.45 -0.17 -0.37 0.20 0.06 0.19 0.28 0.00 0.15 6 1 0.45 -0.17 0.37 0.20 -0.06 0.19 -0.28 0.00 -0.15 7 1 0.18 0.01 0.01 -0.34 0.05 -0.17 -0.11 0.03 -0.14 8 1 -0.18 0.01 -0.01 -0.34 -0.05 -0.17 0.11 0.03 0.14 9 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.06 0.02 -0.01 10 1 0.12 0.02 -0.01 0.07 -0.09 0.03 0.10 0.06 -0.03 11 1 -0.15 0.02 0.20 -0.01 0.11 0.09 -0.12 0.01 0.14 12 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.06 0.02 0.01 13 1 0.15 0.02 -0.20 -0.01 -0.11 0.09 0.12 0.01 -0.14 14 1 -0.12 0.02 0.01 0.07 0.09 0.03 -0.10 0.06 0.03 15 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 -0.02 -0.01 -0.06 0.00 -0.02 17 6 0.01 0.04 0.00 0.00 0.02 -0.01 0.06 0.00 0.02 18 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 20 1 0.01 0.06 0.00 -0.35 0.10 -0.31 0.36 -0.18 0.37 21 1 -0.01 0.06 0.00 -0.35 -0.10 -0.31 -0.36 -0.18 -0.37 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 978.1238 979.8872 991.5699 Red. masses -- 1.5180 1.3057 2.0813 Frc consts -- 0.8557 0.7387 1.2057 IR Inten -- 13.7039 3.6604 0.3976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.06 0.04 0.05 0.01 0.14 0.01 2 6 0.01 0.02 0.01 0.06 -0.04 0.05 -0.01 0.14 -0.01 3 6 -0.13 0.00 -0.04 -0.05 0.00 0.00 -0.02 -0.07 0.10 4 6 0.13 0.00 0.04 -0.05 0.00 0.00 0.02 -0.07 -0.10 5 1 0.08 0.04 0.09 -0.38 -0.05 -0.24 -0.34 0.06 -0.19 6 1 -0.08 0.04 -0.09 -0.38 0.05 -0.24 0.34 0.06 0.19 7 1 0.52 -0.06 0.31 0.19 0.00 0.14 -0.20 -0.08 -0.01 8 1 -0.52 -0.06 -0.31 0.19 0.00 0.14 0.20 -0.08 0.01 9 6 0.03 -0.01 -0.01 0.01 -0.03 -0.03 0.01 -0.04 -0.09 10 1 0.00 0.00 -0.01 0.05 -0.18 0.03 0.26 -0.07 -0.08 11 1 0.05 -0.02 -0.06 0.07 0.17 0.01 -0.11 -0.14 0.14 12 6 -0.03 -0.01 0.01 0.01 0.03 -0.03 -0.01 -0.04 0.09 13 1 -0.05 -0.02 0.06 0.07 -0.17 0.01 0.12 -0.14 -0.14 14 1 0.00 0.00 0.01 0.05 0.18 0.03 -0.26 -0.07 0.08 15 6 0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 0.01 16 6 -0.03 0.00 -0.02 0.01 0.00 0.03 -0.04 0.01 -0.04 17 6 0.03 0.00 0.02 0.01 0.00 0.03 0.04 0.01 0.04 18 6 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.19 -0.10 0.19 -0.23 0.18 -0.26 0.25 -0.10 0.22 21 1 -0.19 -0.10 -0.19 -0.23 -0.18 -0.26 -0.25 -0.10 -0.22 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 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1056.9044 1059.2018 1073.6355 Red. masses -- 2.1707 1.6397 2.1480 Frc consts -- 1.4286 1.0838 1.4588 IR Inten -- 4.5714 6.9138 38.5025 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.02 0.04 0.04 0.05 0.04 -0.02 0.02 2 6 0.07 0.07 -0.02 -0.04 0.04 -0.05 -0.04 -0.02 -0.02 3 6 0.01 -0.02 -0.02 0.05 -0.01 -0.03 0.02 0.00 0.01 4 6 0.01 0.02 -0.02 -0.05 -0.01 0.03 -0.02 0.00 -0.01 5 1 0.26 -0.09 -0.45 -0.23 -0.01 -0.10 -0.03 -0.04 -0.06 6 1 0.26 0.09 -0.45 0.23 -0.01 0.10 0.03 -0.04 0.05 7 1 0.08 -0.16 -0.08 0.02 -0.19 -0.17 -0.04 0.06 0.01 8 1 0.08 0.16 -0.08 -0.02 -0.19 0.17 0.04 0.06 -0.01 9 6 -0.10 0.14 0.07 0.02 -0.01 0.12 0.03 0.01 0.03 10 1 -0.08 0.18 0.04 -0.40 -0.12 0.16 -0.06 0.07 0.00 11 1 -0.08 0.16 0.08 0.12 -0.07 -0.21 0.11 0.03 -0.15 12 6 -0.10 -0.14 0.07 -0.02 -0.01 -0.12 -0.03 0.01 -0.03 13 1 -0.08 -0.16 0.08 -0.12 -0.07 0.21 -0.11 0.03 0.15 14 1 -0.08 -0.18 0.04 0.40 -0.12 -0.16 0.06 0.07 0.00 15 6 0.01 0.01 -0.02 0.01 0.01 0.00 -0.02 -0.04 0.05 16 6 -0.03 0.01 0.05 -0.04 0.02 -0.01 0.06 -0.02 -0.08 17 6 -0.03 -0.01 0.05 0.04 0.02 0.01 -0.06 -0.02 0.08 18 6 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.02 -0.04 -0.05 19 8 0.02 0.00 -0.01 0.00 -0.05 0.00 0.00 0.19 0.00 20 1 -0.04 0.19 -0.11 0.11 -0.16 0.22 0.55 0.30 -0.07 21 1 -0.03 -0.19 -0.11 -0.11 -0.16 -0.22 -0.55 0.30 0.07 22 8 0.01 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.07 0.00 23 8 0.01 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1090.6623 1095.3597 1099.5734 Red. masses -- 1.4193 1.8228 2.9295 Frc consts -- 0.9948 1.2886 2.0869 IR Inten -- 9.0112 61.2668 24.9238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.09 0.08 -0.03 0.00 0.00 0.00 2 6 -0.03 0.00 0.00 0.09 0.08 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 5 1 0.03 0.02 0.14 0.04 0.11 0.16 0.03 -0.01 -0.07 6 1 0.03 -0.02 0.14 -0.04 0.11 -0.16 0.03 0.01 -0.07 7 1 -0.02 0.03 0.01 0.13 -0.34 -0.20 0.00 -0.01 0.00 8 1 -0.02 -0.03 0.01 -0.13 -0.34 0.20 0.00 0.01 0.00 9 6 0.02 -0.03 -0.02 -0.10 -0.01 0.02 -0.02 0.02 0.01 10 1 0.05 0.06 -0.05 -0.10 -0.25 0.11 0.00 0.03 0.00 11 1 -0.05 -0.18 0.01 -0.23 -0.19 0.21 0.02 0.05 -0.04 12 6 0.02 0.03 -0.02 0.10 -0.01 -0.02 -0.02 -0.02 0.01 13 1 -0.05 0.18 0.01 0.23 -0.19 -0.21 0.02 -0.05 -0.04 14 1 0.05 -0.06 -0.05 0.10 -0.25 -0.11 0.00 -0.03 0.00 15 6 0.03 0.01 -0.01 0.00 -0.03 0.00 0.00 -0.05 0.03 16 6 -0.09 0.03 0.05 0.04 -0.02 0.01 0.16 0.01 -0.12 17 6 -0.09 -0.03 0.05 -0.04 -0.02 -0.01 0.16 -0.01 -0.12 18 6 0.03 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.05 0.03 19 8 0.01 0.00 -0.01 0.00 0.08 0.00 -0.19 0.00 0.12 20 1 0.29 0.55 -0.17 0.00 0.13 -0.14 0.43 0.38 -0.28 21 1 0.29 -0.55 -0.17 0.00 0.13 0.14 0.43 -0.38 -0.28 22 8 0.02 0.05 -0.01 0.00 -0.02 0.00 -0.05 -0.08 0.03 23 8 0.02 -0.05 -0.01 0.00 -0.02 0.00 -0.05 0.08 0.03 34 35 36 A A A Frequencies -- 1163.5610 1166.6850 1177.9860 Red. masses -- 1.2096 1.1549 1.1929 Frc consts -- 0.9649 0.9262 0.9753 IR Inten -- 4.6150 6.5131 1.6752 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.02 0.01 0.00 0.00 -0.04 0.04 -0.01 2 6 0.02 -0.04 0.02 -0.01 0.00 0.00 -0.04 -0.04 -0.01 3 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 4 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 0.05 0.03 -0.20 0.10 0.00 -0.12 0.28 0.05 -0.32 6 1 0.05 -0.03 -0.20 -0.10 0.00 0.12 0.28 -0.05 -0.32 7 1 -0.04 0.00 0.06 0.01 -0.06 -0.03 -0.13 0.40 0.26 8 1 -0.04 0.00 0.06 -0.01 -0.06 0.03 -0.13 -0.40 0.26 9 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 10 1 0.25 0.34 -0.18 -0.05 -0.41 0.09 -0.01 -0.11 0.03 11 1 -0.22 -0.37 0.16 0.15 0.50 -0.07 0.12 0.14 -0.11 12 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 13 1 -0.22 0.37 0.16 -0.15 0.50 0.07 0.12 -0.14 -0.11 14 1 0.25 -0.34 -0.18 0.05 -0.41 -0.09 -0.01 0.11 0.03 15 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 18 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.12 -0.06 -0.03 0.04 0.00 0.01 0.06 0.00 0.04 21 1 -0.12 0.06 -0.03 -0.04 0.00 -0.01 0.06 0.00 0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1178.0550 1198.2988 1200.4422 Red. masses -- 3.6228 1.4547 1.0409 Frc consts -- 2.9622 1.2307 0.8838 IR Inten -- 557.9881 4.2304 0.0996 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.03 -0.08 0.02 0.01 0.01 -0.02 2 6 -0.03 -0.01 -0.02 0.03 0.08 0.02 -0.01 0.01 0.02 3 6 0.00 0.00 0.00 0.02 0.05 -0.08 -0.01 -0.02 0.00 4 6 0.00 0.00 -0.01 0.02 -0.05 -0.08 0.01 -0.02 0.00 5 1 -0.05 -0.02 -0.03 -0.16 -0.10 0.17 0.34 0.01 -0.47 6 1 0.05 -0.02 0.04 -0.16 0.10 0.17 -0.34 0.01 0.47 7 1 -0.03 0.07 0.03 -0.04 0.55 0.23 0.06 -0.29 -0.15 8 1 0.03 0.07 -0.04 -0.04 -0.55 0.23 -0.06 -0.29 0.15 9 6 0.02 0.00 -0.01 -0.03 0.03 0.01 0.02 0.01 0.01 10 1 -0.02 -0.03 0.00 -0.03 0.07 -0.01 0.05 0.21 -0.06 11 1 0.06 0.10 -0.03 -0.13 -0.12 0.13 0.01 0.00 0.00 12 6 -0.02 0.00 0.01 -0.03 -0.03 0.01 -0.02 0.01 -0.01 13 1 -0.06 0.10 0.03 -0.13 0.12 0.13 -0.01 0.00 0.00 14 1 0.02 -0.03 0.00 -0.03 -0.07 -0.01 -0.05 0.21 0.06 15 6 0.14 -0.17 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.06 0.05 0.02 0.01 0.01 0.00 0.00 0.00 17 6 0.04 0.06 -0.05 0.02 -0.01 0.01 0.00 0.00 0.00 18 6 -0.14 -0.17 0.12 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.41 -0.40 0.21 -0.07 0.00 -0.04 -0.04 0.00 -0.02 21 1 0.41 -0.40 -0.21 -0.07 0.00 -0.04 0.04 0.00 0.02 22 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1237.5742 1296.9559 1334.5766 Red. masses -- 1.1135 2.6997 1.3149 Frc consts -- 1.0048 2.6756 1.3798 IR Inten -- 8.5986 6.6584 0.0057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 2 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 3 6 -0.01 0.01 0.02 0.00 0.01 0.00 0.01 -0.06 -0.04 4 6 -0.01 -0.01 0.02 0.00 0.01 0.00 -0.01 -0.06 0.04 5 1 -0.16 0.01 0.19 -0.05 -0.01 0.00 0.21 0.02 -0.30 6 1 -0.16 -0.01 0.19 0.05 -0.01 0.00 -0.21 0.02 0.30 7 1 -0.03 0.04 0.04 0.01 -0.05 -0.03 -0.08 0.39 0.22 8 1 -0.03 -0.04 0.04 -0.01 -0.05 0.03 0.08 0.39 -0.22 9 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.26 0.40 -0.15 0.02 0.00 0.00 -0.15 -0.22 0.10 11 1 0.18 0.35 -0.16 0.04 0.02 -0.06 -0.11 -0.21 0.07 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.18 -0.35 -0.16 -0.04 0.02 0.06 0.11 -0.21 -0.07 14 1 0.26 -0.40 -0.15 -0.02 0.00 0.00 0.15 -0.22 -0.10 15 6 0.00 0.00 0.00 0.07 -0.04 -0.04 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 -0.18 -0.08 0.15 -0.01 0.00 0.01 17 6 -0.02 0.01 0.00 0.18 -0.08 -0.15 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.07 -0.04 0.04 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 0.03 0.00 0.01 0.23 0.57 -0.18 0.03 0.03 0.00 21 1 0.03 0.00 0.01 -0.23 0.57 0.18 -0.03 0.03 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1376.2330 1385.8768 1396.9803 Red. masses -- 8.3066 1.1118 1.1536 Frc consts -- 9.2695 1.2582 1.3264 IR Inten -- 375.9421 7.5190 21.8368 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.02 0.00 2 6 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.01 0.02 0.00 3 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 4 6 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 5 1 -0.03 0.01 0.01 0.02 -0.01 -0.01 0.03 -0.02 -0.04 6 1 -0.03 -0.01 0.01 -0.02 -0.01 0.01 0.03 0.02 -0.04 7 1 -0.02 0.01 0.01 0.01 -0.04 -0.02 0.01 0.02 -0.01 8 1 -0.02 -0.01 0.01 -0.01 -0.04 0.02 0.01 -0.02 -0.01 9 6 0.01 0.01 -0.01 -0.03 0.05 0.02 -0.06 -0.01 0.04 10 1 -0.12 0.03 0.00 0.44 -0.23 0.08 0.46 -0.20 0.07 11 1 -0.02 0.05 0.11 0.07 -0.24 -0.42 0.08 -0.24 -0.41 12 6 0.01 -0.01 -0.01 0.03 0.05 -0.02 -0.06 0.01 0.04 13 1 -0.02 -0.05 0.11 -0.07 -0.24 0.42 0.08 0.24 -0.41 14 1 -0.12 -0.03 0.00 -0.44 -0.23 -0.08 0.46 0.20 0.07 15 6 0.34 -0.23 -0.24 0.00 0.00 0.00 0.01 -0.01 -0.01 16 6 -0.13 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.13 0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.34 0.23 -0.24 0.00 0.00 0.00 0.01 0.01 -0.01 19 8 -0.28 0.00 0.19 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 -0.22 -0.27 0.19 -0.03 -0.02 0.00 -0.04 -0.02 0.00 21 1 -0.22 0.27 0.19 0.03 -0.02 0.00 -0.04 0.02 0.00 22 8 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2608 1439.6126 1468.6972 Red. masses -- 3.2429 2.3217 5.5689 Frc consts -- 3.7892 2.8350 7.0775 IR Inten -- 0.1577 6.0178 275.8912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.01 0.07 -0.08 -0.04 -0.15 -0.05 0.07 2 6 -0.03 -0.08 0.01 -0.07 -0.08 0.04 -0.15 0.05 0.07 3 6 0.00 -0.02 0.02 -0.01 0.05 0.04 0.03 -0.14 -0.07 4 6 0.00 0.02 0.02 0.01 0.05 -0.04 0.03 0.14 -0.07 5 1 -0.27 0.06 0.23 -0.01 -0.07 0.06 0.11 -0.01 0.11 6 1 -0.27 -0.06 0.23 0.01 -0.07 -0.06 0.11 0.01 0.11 7 1 -0.01 -0.09 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 8 1 -0.01 0.09 -0.03 -0.03 -0.25 0.13 0.05 0.06 -0.01 9 6 0.07 0.29 -0.05 0.14 0.11 -0.11 0.05 0.01 -0.02 10 1 -0.03 -0.36 0.16 -0.24 -0.36 0.10 0.10 0.09 -0.04 11 1 -0.12 -0.29 -0.04 -0.16 -0.31 0.17 0.12 0.15 -0.11 12 6 0.07 -0.29 -0.05 -0.14 0.11 0.11 0.05 -0.01 -0.02 13 1 -0.12 0.29 -0.04 0.16 -0.31 -0.17 0.12 -0.15 -0.11 14 1 -0.03 0.36 0.16 0.24 -0.36 -0.10 0.10 -0.09 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.08 -0.37 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.44 0.05 0.02 21 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.44 -0.05 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.0128 1668.9938 1693.2578 Red. masses -- 4.5724 9.5762 8.4368 Frc consts -- 6.4224 15.7165 14.2519 IR Inten -- 3.7947 42.1214 49.8248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 3 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.10 -0.15 -0.08 6 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.10 -0.15 0.08 7 1 0.14 -0.15 -0.32 -0.02 0.02 -0.07 -0.04 -0.30 0.00 8 1 0.14 0.15 -0.32 -0.02 -0.02 -0.07 0.04 -0.30 0.00 9 6 0.07 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.02 0.06 10 1 0.11 0.12 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 11 1 0.05 0.08 -0.01 -0.06 -0.08 0.06 -0.03 -0.01 0.04 12 6 0.07 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.02 -0.06 13 1 0.05 -0.08 -0.01 -0.06 0.08 0.06 0.03 -0.01 -0.04 14 1 0.11 -0.12 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.01 0.00 -0.01 17 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 21 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2063.1710 2155.1056 2983.2951 Red. masses -- 13.1655 12.8710 1.0863 Frc consts -- 33.0186 35.2209 5.6965 IR Inten -- 1312.2873 434.9402 0.5504 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 5 1 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 11 1 0.01 0.00 0.00 0.01 0.01 0.00 -0.50 0.19 -0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.50 0.19 0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 6 0.30 0.47 -0.18 0.26 0.52 -0.16 0.00 0.00 0.00 16 6 -0.04 -0.05 0.04 -0.06 0.01 0.04 0.00 0.00 0.00 17 6 0.04 -0.05 -0.04 -0.06 -0.01 0.04 0.00 0.00 0.00 18 6 -0.30 0.47 0.18 0.26 -0.52 -0.16 0.00 0.00 0.00 19 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 -0.03 -0.03 0.06 0.04 0.00 0.00 0.00 21 1 0.01 0.01 0.03 -0.03 -0.06 0.04 0.00 0.00 0.00 22 8 -0.16 -0.34 0.10 -0.15 -0.31 0.09 0.00 0.00 0.00 23 8 0.16 -0.34 -0.10 -0.15 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3005.6231 3076.9562 3077.5730 Red. masses -- 1.0926 1.0491 1.0523 Frc consts -- 5.8155 5.8522 5.8720 IR Inten -- 28.7001 19.2744 7.0785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 10 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.53 11 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.17 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 13 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.17 14 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.54 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 -- 3160.7498 3161.9933 3177.6157 Red. masses -- 1.0791 1.0779 1.0779 Frc consts -- 6.3517 6.3496 6.4128 IR Inten -- 102.2808 14.1349 76.8448 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 2 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 3 6 0.00 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 4 6 0.00 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 5 1 -0.09 0.68 -0.07 -0.09 0.67 -0.07 0.02 -0.13 0.01 6 1 0.09 0.68 0.07 -0.09 -0.67 -0.07 -0.02 -0.13 -0.02 7 1 -0.06 -0.07 0.10 0.08 0.09 -0.13 -0.31 -0.35 0.51 8 1 0.06 -0.07 -0.10 0.08 -0.09 -0.13 0.31 -0.35 -0.51 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 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 21 1 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3187.6351 3202.8154 3209.7346 Red. masses -- 1.0868 1.0814 1.0874 Frc consts -- 6.5063 6.5357 6.6004 IR Inten -- 133.1742 132.1785 193.6910 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 -0.02 0.17 -0.02 0.00 0.01 0.00 0.00 0.04 0.00 6 1 -0.02 -0.17 -0.02 0.00 0.01 0.00 0.00 -0.04 0.00 7 1 -0.30 -0.34 0.50 -0.01 -0.01 0.01 -0.03 -0.03 0.05 8 1 -0.30 0.34 0.50 0.01 -0.01 -0.01 -0.03 0.03 0.05 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 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.04 0.05 -0.28 0.41 0.50 0.28 -0.41 -0.49 21 1 -0.03 -0.04 0.05 0.28 0.41 -0.50 0.28 0.41 -0.50 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 -- 1430.530472120.499202786.93336 X 0.99985 0.00000 -0.01749 Y 0.00000 1.00000 0.00000 Z 0.01749 0.00000 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) 0.06055 0.04085 0.03108 Rotational constants (GHZ): 1.26159 0.85109 0.64757 1 imaginary frequencies ignored. Zero-point vibrational energy 483935.8 (Joules/Mol) 115.66343 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.21 158.76 160.51 238.76 264.09 (Kelvin) 314.53 338.78 484.93 562.40 640.25 705.68 794.03 838.42 861.13 970.74 1007.13 1052.75 1108.75 1143.70 1146.77 1260.98 1283.32 1390.77 1407.30 1409.84 1426.65 1520.65 1523.95 1544.72 1569.22 1575.98 1582.04 1674.10 1678.60 1694.86 1694.96 1724.08 1727.17 1780.59 1866.03 1920.16 1980.09 1993.97 2009.94 2026.17 2071.28 2113.13 2221.49 2401.31 2436.22 2968.44 3100.71 4292.29 4324.42 4427.05 4427.94 4547.61 4549.40 4571.87 4586.29 4608.13 4618.09 Zero-point correction= 0.184321 (Hartree/Particle) Thermal correction to Energy= 0.194570 Thermal correction to Enthalpy= 0.195514 Thermal correction to Gibbs Free Energy= 0.148051 Sum of electronic and zero-point Energies= 0.119544 Sum of electronic and thermal Energies= 0.129793 Sum of electronic and thermal Enthalpies= 0.130737 Sum of electronic and thermal Free Energies= 0.083273 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.095 39.609 99.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.515 Vibrational 120.317 33.648 27.943 Vibration 1 0.596 1.974 4.506 Vibration 2 0.606 1.941 3.263 Vibration 3 0.607 1.940 3.242 Vibration 4 0.624 1.884 2.481 Vibration 5 0.631 1.862 2.292 Vibration 6 0.646 1.813 1.971 Vibration 7 0.655 1.787 1.837 Vibration 8 0.718 1.602 1.226 Vibration 9 0.759 1.490 0.997 Vibration 10 0.804 1.372 0.811 Vibration 11 0.846 1.271 0.682 Vibration 12 0.907 1.136 0.540 Vibration 13 0.940 1.069 0.480 Vibration 14 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.796857D-68 -68.098620 -156.802866 Total V=0 0.482130D+17 16.683164 38.414406 Vib (Bot) 0.819761D-82 -82.086313 -189.010720 Vib (Bot) 1 0.352898D+01 0.547649 1.261008 Vib (Bot) 2 0.185601D+01 0.268581 0.618431 Vib (Bot) 3 0.183527D+01 0.263701 0.607194 Vib (Bot) 4 0.121598D+01 0.084926 0.195550 Vib (Bot) 5 0.109288D+01 0.038573 0.088819 Vib (Bot) 6 0.905360D+00 -0.043179 -0.099422 Vib (Bot) 7 0.834462D+00 -0.078593 -0.180968 Vib (Bot) 8 0.551945D+00 -0.258104 -0.594307 Vib (Bot) 9 0.459002D+00 -0.338185 -0.778700 Vib (Bot) 10 0.386932D+00 -0.412365 -0.949506 Vib (Bot) 11 0.337916D+00 -0.471191 -1.084957 Vib (Bot) 12 0.283848D+00 -0.546914 -1.259315 Vib (Bot) 13 0.260781D+00 -0.583724 -1.344074 Vib (Bot) 14 0.249862D+00 -0.602299 -1.386845 Vib (V=0) 0.495988D+03 2.695471 6.206552 Vib (V=0) 1 0.406422D+01 0.608978 1.402223 Vib (V=0) 2 0.242218D+01 0.384207 0.884669 Vib (V=0) 3 0.240216D+01 0.380603 0.876370 Vib (V=0) 4 0.181476D+01 0.258820 0.595956 Vib (V=0) 5 0.170183D+01 0.230916 0.531703 Vib (V=0) 6 0.153425D+01 0.185897 0.428043 Vib (V=0) 7 0.147279D+01 0.168142 0.387161 Vib (V=0) 8 0.124474D+01 0.095080 0.218930 Vib (V=0) 9 0.117874D+01 0.071417 0.164443 Vib (V=0) 10 0.113223D+01 0.053935 0.124190 Vib (V=0) 11 0.110348D+01 0.042764 0.098468 Vib (V=0) 12 0.107495D+01 0.031389 0.072276 Vib (V=0) 13 0.106392D+01 0.026909 0.061961 Vib (V=0) 14 0.105896D+01 0.024878 0.057283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.104082D+07 6.017377 13.855523 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000515 -0.000000014 -0.000001374 2 6 -0.000000583 -0.000000026 -0.000001425 3 6 -0.000002629 0.000000143 -0.000000673 4 6 -0.000002965 -0.000000201 -0.000001075 5 1 -0.000000392 -0.000000234 -0.000001198 6 1 -0.000000347 -0.000000250 -0.000000950 7 1 -0.000004429 0.000000047 -0.000000132 8 1 -0.000004597 0.000000022 -0.000000264 9 6 0.000001219 -0.000000469 -0.000003163 10 1 0.000003248 -0.000000483 -0.000002777 11 1 0.000000845 -0.000000562 -0.000005155 12 6 0.000001344 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2,-0.00013822,-0.00081253,0.00151073,-0.00139806,0.00030697,0.00327898 ,-0.00080181,-0.00280425,-0.00122953,-0.00040730,0.00237847,-0.0018537 7,-0.00002031,-0.00025893,0.00000200,0.00002280,0.00021445,-0.00006146 ,0.00011267,0.00011278,-0.00028711,0.00008856,-0.00009382,-0.00007414, 0.00029426,-0.00001622,-0.00018249,-0.00000972,0.00004359,0.00003978,0 .00006320,0.00003995,0.00000296,-0.00027439,0.00021349,-0.00000864,-0. 00000477,-0.00015834,-0.00008749,-0.00001584,-0.00003938,0.00009142,-0 .00470005,0.00197596,-0.00018738,-0.00079952,0.00282075,-0.00434455,-0 .01991134,-0.02958828,0.00062178,-0.08580872,-0.19720356,-0.10883935,0 .00608781,0.01390032,0.01456639,0.00029892,-0.00030198,0.00057822,0.00 013277,0.00011032,0.00088483,0.00094873,0.00099655,0.00002839,0.106241 31,0.20816244,0.09554875\\0.00000052,0.00000001,0.00000137,0.00000058, 0.00000003,0.00000142,0.00000263,-0.00000014,0.00000067,0.00000296,0.0 0000020,0.00000107,0.00000039,0.00000023,0.00000120,0.00000035,0.00000 025,0.00000095,0.00000443,-0.00000005,0.00000013,0.00000460,-0.0000000 2,0.00000026,-0.00000122,0.00000047,0.00000316,-0.00000325,0.00000048, 0.00000278,-0.00000085,0.00000056,0.00000516,-0.00000134,0.00000028,0. 00000324,-0.00000083,0.00000059,0.00000525,-0.00000330,0.00000047,0.00 000280,-0.00000011,0.00000020,-0.00000433,-0.00000150,-0.00000016,-0.0 0000201,-0.00000171,-0.00000010,-0.00000181,0.00000070,0.00000028,-0.0 0000383,0.00000131,-0.00000014,-0.00000531,-0.00000333,-0.00000016,-0. 00000172,-0.00000311,-0.00000010,-0.00000104,0.00000221,-0.00000149,-0 .00000344,-0.00000012,-0.00000170,-0.00000600\\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 35 minutes 36.3 seconds. File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 1 10:20:55 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,72=1,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3808388575,1.3741093416,0.076651331 C,0,-1.3656109644,-1.3342334761,0.321338955 C,0,-1.0817470714,-0.5670583589,1.448927864 C,0,-1.0895556535,0.8246627789,1.3231888159 H,0,-1.2285770813,2.4515568416,-0.1020120736 H,0,-1.2011931623,-2.4244944597,0.3385361267 H,0,-0.7168673185,-1.0393427062,2.3737383056 H,0,-0.7308649645,1.4590799293,2.148003734 C,0,-2.3229492269,-0.8312255518,-0.7033962158 H,0,-2.1062541755,-1.3043321212,-1.6983840015 H,0,-3.350482037,-1.1812481971,-0.402360404 C,0,-2.3315415642,0.6849578837,-0.8403142059 H,0,-3.3632136905,1.0716895401,-0.6056767031 H,0,-2.1193005162,0.9745742892,-1.9042042087 C,0,1.4656278413,-1.1104470622,0.1852569443 C,0,0.4073821157,-0.7682418834,-0.7967475663 C,0,0.3994008625,0.636627307,-0.9238019285 C,0,1.4527412016,1.1613685453,-0.0202426619 O,0,2.0707967388,0.0798433261,0.645347322 H,0,0.1068494915,-1.4851722875,-1.5674481695 H,0,0.091535284,1.2002280852,-1.8102879972 O,0,1.9284036532,-2.1391750283,0.6608213103 O,0,1.9034311052,2.2638792646,0.2625124372 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1027 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4898 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1712 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1027 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.1712 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3974 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1007 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1007 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1228 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1265 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5224 calculate D2E/DX2 analytically ! ! R15 R(10,20) 2.2243 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1265 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1228 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4837 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4123 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.2242 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4106 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0947 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4837 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0947 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4123 calculate D2E/DX2 analytically ! ! R26 R(18,23) 1.2242 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.0984 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 120.1148 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 96.1369 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 116.1268 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 98.28 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 94.7323 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 120.0983 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 120.1159 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 96.135 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 116.1261 calculate D2E/DX2 analytically ! ! A11 A(6,2,16) 98.2801 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 94.7332 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.3269 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.7543 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 120.318 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.3267 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.7547 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.3179 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 110.0737 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 107.3027 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 113.6871 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3748 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9393 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1683 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 100.0266 calculate D2E/DX2 analytically ! ! A26 A(1,12,9) 113.6865 calculate D2E/DX2 analytically ! ! A27 A(1,12,13) 107.3024 calculate D2E/DX2 analytically ! ! A28 A(1,12,14) 110.0742 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.1685 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.9396 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.3747 calculate D2E/DX2 analytically ! ! A32 A(16,15,19) 109.0777 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 136.102 calculate D2E/DX2 analytically ! ! A34 A(19,15,22) 114.8151 calculate D2E/DX2 analytically ! ! A35 A(2,16,15) 100.4561 calculate D2E/DX2 analytically ! ! A36 A(2,16,17) 107.5408 calculate D2E/DX2 analytically ! ! A37 A(2,16,20) 88.1456 calculate D2E/DX2 analytically ! ! A38 A(15,16,17) 107.0589 calculate D2E/DX2 analytically ! ! A39 A(15,16,20) 120.714 calculate D2E/DX2 analytically ! ! A40 A(17,16,20) 125.9651 calculate D2E/DX2 analytically ! ! A41 A(1,17,16) 107.5428 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 100.4494 calculate D2E/DX2 analytically ! ! A43 A(1,17,21) 88.1475 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 107.0594 calculate D2E/DX2 analytically ! ! A45 A(16,17,21) 125.9652 calculate D2E/DX2 analytically ! ! A46 A(18,17,21) 120.7144 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 109.0778 calculate D2E/DX2 analytically ! ! A48 A(17,18,23) 136.1012 calculate D2E/DX2 analytically ! ! A49 A(19,18,23) 114.8158 calculate D2E/DX2 analytically ! ! A50 A(15,19,18) 107.7185 calculate D2E/DX2 analytically ! ! A51 A(10,20,16) 105.1505 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -169.5572 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 1.5843 calculate D2E/DX2 analytically ! ! D3 D(12,1,4,3) 32.8319 calculate D2E/DX2 analytically ! ! D4 D(12,1,4,8) -156.0266 calculate D2E/DX2 analytically ! ! D5 D(17,1,4,3) -66.2756 calculate D2E/DX2 analytically ! ! D6 D(17,1,4,8) 104.8659 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,9) -31.4145 calculate D2E/DX2 analytically ! ! D8 D(4,1,12,13) 89.3963 calculate D2E/DX2 analytically ! ! D9 D(4,1,12,14) -155.2494 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,9) 170.1187 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -69.0705 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) 46.2838 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 68.491 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -170.6982 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -55.3438 calculate D2E/DX2 analytically ! ! D16 D(4,1,17,16) 57.6834 calculate D2E/DX2 analytically ! ! D17 D(4,1,17,18) -54.1039 calculate D2E/DX2 analytically ! ! D18 D(4,1,17,21) -175.013 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) 179.3744 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,18) 67.5871 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,21) -53.3221 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,16) -63.3309 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) -175.1182 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,21) 63.9726 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 169.5578 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) -1.5835 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,4) -32.8305 calculate D2E/DX2 analytically ! ! D28 D(9,2,3,7) 156.0282 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,4) 66.2772 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,7) -104.8641 calculate D2E/DX2 analytically ! ! D31 D(3,2,9,10) 155.2387 calculate D2E/DX2 analytically ! ! D32 D(3,2,9,11) -89.4069 calculate D2E/DX2 analytically ! ! D33 D(3,2,9,12) 31.4041 calculate D2E/DX2 analytically ! ! D34 D(6,2,9,10) -46.2936 calculate D2E/DX2 analytically ! ! D35 D(6,2,9,11) 69.0609 calculate D2E/DX2 analytically ! ! D36 D(6,2,9,12) -170.1281 calculate D2E/DX2 analytically ! ! D37 D(16,2,9,10) 55.3346 calculate D2E/DX2 analytically ! ! D38 D(16,2,9,11) 170.6891 calculate D2E/DX2 analytically ! ! D39 D(16,2,9,12) -68.5 calculate D2E/DX2 analytically ! ! D40 D(3,2,16,15) 54.091 calculate D2E/DX2 analytically ! ! D41 D(3,2,16,17) -57.6978 calculate D2E/DX2 analytically ! ! D42 D(3,2,16,20) 174.9999 calculate D2E/DX2 analytically ! ! D43 D(6,2,16,15) -67.5995 calculate D2E/DX2 analytically ! ! D44 D(6,2,16,17) -179.3883 calculate D2E/DX2 analytically ! ! D45 D(6,2,16,20) 53.3094 calculate D2E/DX2 analytically ! ! D46 D(9,2,16,15) 175.1063 calculate D2E/DX2 analytically ! ! D47 D(9,2,16,17) 63.3175 calculate D2E/DX2 analytically ! ! D48 D(9,2,16,20) -63.9848 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) 0.0015 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,8) -171.18 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,1) 171.1828 calculate D2E/DX2 analytically ! ! D52 D(7,3,4,8) 0.0013 calculate D2E/DX2 analytically ! ! D53 D(2,9,10,20) -33.9722 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,20) -149.9116 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,20) 92.0123 calculate D2E/DX2 analytically ! ! D56 D(2,9,12,1) 0.0069 calculate D2E/DX2 analytically ! ! D57 D(2,9,12,13) -119.751 calculate D2E/DX2 analytically ! ! D58 D(2,9,12,14) 123.9148 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,1) -123.9006 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.3415 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0073 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,1) 119.7653 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0074 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.3268 calculate D2E/DX2 analytically ! ! D65 D(9,10,20,16) -20.1448 calculate D2E/DX2 analytically ! ! D66 D(19,15,16,2) -111.6266 calculate D2E/DX2 analytically ! ! D67 D(19,15,16,17) 0.5342 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,20) 154.2812 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,2) 69.2851 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,17) -178.5542 calculate D2E/DX2 analytically ! ! D71 D(22,15,16,20) -24.8071 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,18) -0.8677 calculate D2E/DX2 analytically ! ! D73 D(22,15,19,18) 178.4359 calculate D2E/DX2 analytically ! ! D74 D(2,16,17,1) 0.0082 calculate D2E/DX2 analytically ! ! D75 D(2,16,17,18) 107.2241 calculate D2E/DX2 analytically ! ! D76 D(2,16,17,21) -100.7983 calculate D2E/DX2 analytically ! ! D77 D(15,16,17,1) -107.2142 calculate D2E/DX2 analytically ! ! D78 D(15,16,17,18) 0.0017 calculate D2E/DX2 analytically ! ! D79 D(15,16,17,21) 151.9793 calculate D2E/DX2 analytically ! ! D80 D(20,16,17,1) 100.8106 calculate D2E/DX2 analytically ! ! D81 D(20,16,17,18) -151.9735 calculate D2E/DX2 analytically ! ! D82 D(20,16,17,21) 0.0041 calculate D2E/DX2 analytically ! ! D83 D(15,16,20,10) 139.8048 calculate D2E/DX2 analytically ! ! D84 D(17,16,20,10) -71.6932 calculate D2E/DX2 analytically ! ! D85 D(1,17,18,19) 111.6234 calculate D2E/DX2 analytically ! ! D86 D(1,17,18,23) -69.2883 calculate D2E/DX2 analytically ! ! D87 D(16,17,18,19) -0.5371 calculate D2E/DX2 analytically ! ! D88 D(16,17,18,23) 178.5512 calculate D2E/DX2 analytically ! ! D89 D(21,17,18,19) -154.2862 calculate D2E/DX2 analytically ! ! D90 D(21,17,18,23) 24.8021 calculate D2E/DX2 analytically ! ! D91 D(17,18,19,15) 0.8688 calculate D2E/DX2 analytically ! ! D92 D(23,18,19,15) -178.4348 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 -1.380839 1.374109 0.076651 2 6 0 -1.365611 -1.334233 0.321339 3 6 0 -1.081747 -0.567058 1.448928 4 6 0 -1.089556 0.824663 1.323189 5 1 0 -1.228577 2.451557 -0.102012 6 1 0 -1.201193 -2.424494 0.338536 7 1 0 -0.716867 -1.039343 2.373738 8 1 0 -0.730865 1.459080 2.148004 9 6 0 -2.322949 -0.831226 -0.703396 10 1 0 -2.106254 -1.304332 -1.698384 11 1 0 -3.350482 -1.181248 -0.402360 12 6 0 -2.331542 0.684958 -0.840314 13 1 0 -3.363214 1.071690 -0.605677 14 1 0 -2.119301 0.974574 -1.904204 15 6 0 1.465628 -1.110447 0.185257 16 6 0 0.407382 -0.768242 -0.796748 17 6 0 0.399401 0.636627 -0.923802 18 6 0 1.452741 1.161369 -0.020243 19 8 0 2.070797 0.079843 0.645347 20 1 0 0.106849 -1.485172 -1.567448 21 1 0 0.091535 1.200228 -1.810288 22 8 0 1.928404 -2.139175 0.660821 23 8 0 1.903431 2.263879 0.262512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719416 0.000000 3 C 2.395982 1.393052 0.000000 4 C 1.393052 2.395985 1.397412 0.000000 5 H 1.102723 3.811852 3.396912 2.167328 0.000000 6 H 3.811856 1.102723 2.167327 3.396914 4.895989 7 H 3.397384 2.172596 1.100665 2.171881 4.310170 8 H 2.172599 3.397382 2.171880 1.100665 2.509043 9 C 2.521814 1.489831 2.498573 2.893142 3.512260 10 H 3.294090 2.151448 3.390982 3.833562 4.174377 11 H 3.261717 2.118221 2.991932 3.480372 4.217815 12 C 1.489829 2.521823 2.893123 2.498558 2.209636 13 H 2.118216 3.261632 3.480228 2.991833 2.591213 14 H 2.151451 3.294189 3.833620 3.391005 2.494546 15 C 3.779840 2.843328 2.895040 3.401250 4.475392 16 C 2.924077 2.171168 2.702043 3.045045 3.677788 17 C 2.171184 2.924027 3.045079 2.702095 2.572862 18 C 2.843206 3.779923 3.401404 2.895074 2.976699 19 O 3.729923 3.730079 3.317040 3.316934 4.131518 20 H 3.618255 2.399675 3.369602 3.888767 4.407800 21 H 2.399721 3.618094 3.888751 3.369674 2.495341 22 O 4.861636 3.407890 3.486211 4.281488 5.623456 23 O 3.407736 4.861740 4.281714 3.486309 3.158730 6 7 8 9 10 6 H 0.000000 7 H 2.509037 0.000000 8 H 4.310166 2.508639 0.000000 9 C 2.209630 3.477293 3.988824 0.000000 10 H 2.494583 4.310777 4.931819 1.122848 0.000000 11 H 2.591145 3.829202 4.509776 1.126482 1.800814 12 C 3.512274 3.988799 3.477280 1.522377 2.178144 13 H 4.217721 4.509603 3.829110 2.170895 2.901626 14 H 4.174503 4.931883 4.310787 2.178147 2.288219 15 C 2.976936 3.091568 3.908890 3.901408 4.042776 16 C 2.572850 3.374820 3.863694 2.732653 2.723731 17 C 3.677753 3.863768 3.374895 3.100703 3.262761 18 C 4.475545 3.909153 3.091611 4.323537 4.643521 19 O 4.131798 3.465687 3.465484 4.685527 4.985657 20 H 2.495211 4.050953 4.814039 2.660480 2.224337 21 H 4.407630 4.814070 4.051101 3.343912 3.334010 22 O 3.159059 3.337840 4.714961 4.652507 4.747765 23 O 5.623639 4.715349 3.338008 5.326814 5.714440 11 12 13 14 15 11 H 0.000000 12 C 2.170891 0.000000 13 H 2.262129 1.126483 0.000000 14 H 2.901536 1.122847 1.800812 0.000000 15 C 4.852342 4.323629 5.357705 4.643799 0.000000 16 C 3.801008 3.100869 4.199911 3.263126 1.483685 17 C 4.199785 2.732646 3.801020 2.723831 2.327900 18 C 5.357688 3.901318 4.852236 4.042732 2.281127 19 O 5.663771 4.685503 5.663682 4.985747 1.412340 20 H 3.661003 3.344240 4.416320 3.334592 2.249149 21 H 4.416013 2.660386 3.660997 2.224305 3.348067 22 O 5.469425 5.326938 6.317823 5.714779 1.224175 23 O 6.317797 4.652334 5.469243 4.747561 3.403486 16 17 18 19 20 16 C 0.000000 17 C 1.410625 0.000000 18 C 2.327903 1.483677 0.000000 19 O 2.359202 2.359195 1.412338 0.000000 20 H 1.094664 2.236493 3.348051 3.347062 0.000000 21 H 2.236492 1.094662 2.249145 3.347071 2.696401 22 O 2.513458 3.543157 3.403482 2.223636 2.951434 23 O 3.543156 2.513443 1.224174 2.223643 4.542230 21 22 23 21 H 0.000000 22 O 4.542255 0.000000 23 O 2.951410 4.421104 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 -1.316409 -1.359675 -0.300121 2 6 0 -1.316523 1.359742 -0.299858 3 6 0 -0.849923 0.698867 -1.433931 4 6 0 -0.849848 -0.698544 -1.434061 5 1 0 -1.172261 -2.447962 -0.195960 6 1 0 -1.172496 2.448027 -0.195507 7 1 0 -0.358007 1.254584 -2.246743 8 1 0 -0.357854 -1.254055 -2.246966 9 6 0 -2.408495 0.761092 0.517952 10 1 0 -2.354616 1.143859 1.572169 11 1 0 -3.384953 1.131022 0.095290 12 6 0 -2.408488 -0.761285 0.517732 13 1 0 -3.384887 -1.131107 0.094837 14 1 0 -2.354740 -1.144360 1.571843 15 6 0 1.464990 1.140540 0.247544 16 6 0 0.276684 0.705318 1.022032 17 6 0 0.276642 -0.705307 1.022011 18 6 0 1.464936 -1.140588 0.247552 19 8 0 2.155900 -0.000043 -0.217663 20 1 0 -0.151213 1.348208 1.797846 21 1 0 -0.151347 -1.348194 1.797773 22 8 0 1.974664 2.210512 -0.059045 23 8 0 1.974558 -2.210592 -0.059003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615888 0.8510926 0.6475724 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1884273637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6575145. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9303363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 4.92D-15 for 1752 331. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-11 for 1733 1719. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.647776330983E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=8355038. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.12D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.79D-02 Max=2.71D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=6.79D-03 Max=1.01D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.67D-03 Max=2.37D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.13D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.14D-05 Max=3.06D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.42D-06 Max=4.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=8.17D-07 Max=7.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 27 RMS=1.23D-07 Max=1.28D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.85D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.89D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 140.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55694 -1.45327 -1.44973 -1.37396 -1.23068 Alpha occ. eigenvalues -- -1.18167 -1.17383 -0.97633 -0.88153 -0.86062 Alpha occ. eigenvalues -- -0.83674 -0.81446 -0.68504 -0.65582 -0.64874 Alpha occ. eigenvalues -- -0.64637 -0.62855 -0.59905 -0.58490 -0.56212 Alpha occ. eigenvalues -- -0.55734 -0.55039 -0.53698 -0.52181 -0.51320 Alpha occ. eigenvalues -- -0.47445 -0.46340 -0.45819 -0.44685 -0.44174 Alpha occ. eigenvalues -- -0.43629 -0.43488 -0.36411 -0.33548 Alpha virt. eigenvalues -- -0.03796 -0.01287 0.02745 0.04695 0.06185 Alpha virt. eigenvalues -- 0.07242 0.09373 0.10390 0.12632 0.12898 Alpha virt. eigenvalues -- 0.13492 0.13829 0.14058 0.14312 0.15201 Alpha virt. eigenvalues -- 0.15386 0.15748 0.16110 0.16689 0.16841 Alpha virt. eigenvalues -- 0.17009 0.17450 0.18590 0.18866 0.19124 Alpha virt. eigenvalues -- 0.19976 0.21790 0.22253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068843 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.068832 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162002 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162007 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855328 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855327 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847359 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847359 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.147328 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895126 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892945 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.147325 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892949 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.895126 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.654855 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.202042 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.202053 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.654854 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.301082 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.805126 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.805127 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.318501 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.318506 Mulliken charges: 1 1 C -0.068843 2 C -0.068832 3 C -0.162002 4 C -0.162007 5 H 0.144672 6 H 0.144673 7 H 0.152641 8 H 0.152641 9 C -0.147328 10 H 0.104874 11 H 0.107055 12 C -0.147325 13 H 0.107051 14 H 0.104874 15 C 0.345145 16 C -0.202042 17 C -0.202053 18 C 0.345146 19 O -0.301082 20 H 0.194874 21 H 0.194873 22 O -0.318501 23 O -0.318506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075830 2 C 0.075841 3 C -0.009360 4 C -0.009365 9 C 0.064601 12 C 0.064600 15 C 0.345145 16 C -0.007168 17 C -0.007180 18 C 0.345146 19 O -0.301082 22 O -0.318501 23 O -0.318506 APT charges: 1 1 C -0.107380 2 C -0.107376 3 C -0.267606 4 C -0.267595 5 H 0.136633 6 H 0.136638 7 H 0.194060 8 H 0.194058 9 C -0.084717 10 H 0.067588 11 H 0.076406 12 C -0.084699 13 H 0.076397 14 H 0.067589 15 C 1.584518 16 C -0.202190 17 C -0.202254 18 C 1.584550 19 O -1.128861 20 H 0.180846 21 H 0.180854 22 O -1.013744 23 O -1.013760 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029252 2 C 0.029262 3 C -0.073547 4 C -0.073537 9 C 0.059277 12 C 0.059287 15 C 1.584518 16 C -0.021344 17 C -0.021400 18 C 1.584550 19 O -1.128861 22 O -1.013744 23 O -1.013760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4504 Y= 0.0003 Z= 2.6063 Tot= 7.8931 N-N= 4.681884273637D+02 E-N=-8.386939597897D+02 KE=-4.707974842721D+01 Exact polarizability: 134.425 -0.002 173.456 5.258 0.000 113.553 Approx polarizability: 69.968 -0.001 114.747 1.276 0.000 72.245 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -776.2581 -18.6802 -14.8872 -3.6272 -0.0186 0.0357 Low frequencies --- 0.1195 58.5323 110.3430 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 38.2935806 56.7703479 20.3495701 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 -- -776.2581 58.5262 110.3423 Red. masses -- 6.5742 4.2614 6.9109 Frc consts -- 2.3340 0.0086 0.0496 IR Inten -- 213.8958 3.2649 6.4210 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.25 0.09 0.03 -0.11 0.13 0.00 0.05 2 6 0.24 -0.07 0.25 -0.09 0.03 0.11 0.13 0.00 0.05 3 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.10 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 0.08 0.03 0.04 0.18 0.04 -0.19 0.12 0.00 0.07 6 1 0.08 -0.03 0.04 -0.18 0.04 0.19 0.12 0.00 0.07 7 1 -0.22 0.05 -0.11 -0.11 0.26 0.09 0.37 0.00 0.17 8 1 -0.22 -0.05 -0.11 0.11 0.26 -0.09 0.37 0.00 0.17 9 6 -0.01 0.00 0.00 -0.01 -0.12 0.11 0.05 0.00 -0.07 10 1 -0.08 -0.01 0.01 0.08 -0.28 0.17 -0.06 0.00 -0.06 11 1 0.05 0.03 -0.09 -0.06 -0.07 0.26 0.09 0.00 -0.17 12 6 -0.01 0.00 0.00 0.01 -0.12 -0.11 0.05 0.00 -0.07 13 1 0.05 -0.03 -0.09 0.06 -0.07 -0.26 0.09 0.00 -0.17 14 1 -0.08 0.01 0.01 -0.08 -0.28 -0.17 -0.06 0.00 -0.06 15 6 -0.03 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 16 6 -0.22 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 17 6 -0.22 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 18 6 -0.03 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.18 0.00 -0.11 20 1 0.28 -0.12 0.26 0.09 0.11 -0.03 0.04 0.01 0.18 21 1 0.28 0.12 0.26 -0.09 0.11 0.03 0.04 -0.01 0.18 22 8 0.01 -0.01 0.00 0.03 -0.05 -0.18 -0.20 0.01 -0.15 23 8 0.01 0.01 0.00 -0.03 -0.05 0.18 -0.21 -0.01 -0.15 4 5 6 A A A Frequencies -- 111.5601 165.9481 183.5534 Red. masses -- 7.3157 15.5831 2.3436 Frc consts -- 0.0536 0.2528 0.0465 IR Inten -- 0.5541 1.7147 0.6071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.07 -0.07 -0.02 0.00 0.00 -0.11 -0.06 -0.03 2 6 0.12 0.07 0.07 -0.02 0.00 0.00 0.11 -0.06 0.03 3 6 0.07 0.09 0.04 -0.04 0.00 -0.01 0.02 -0.08 0.00 4 6 -0.07 0.09 -0.04 -0.04 0.00 -0.01 -0.02 -0.08 0.00 5 1 -0.23 0.05 -0.14 -0.01 0.00 0.00 -0.12 -0.05 0.02 6 1 0.23 0.05 0.14 -0.01 0.00 0.00 0.12 -0.05 -0.02 7 1 0.14 0.09 0.08 -0.06 0.00 -0.02 0.01 -0.10 -0.01 8 1 -0.14 0.09 -0.08 -0.06 0.00 -0.02 -0.01 -0.10 0.01 9 6 0.02 0.13 -0.01 -0.01 0.00 0.02 0.13 0.00 0.12 10 1 -0.06 0.15 -0.01 0.01 0.00 0.02 0.38 -0.18 0.18 11 1 0.07 0.16 -0.11 -0.01 0.00 0.03 0.12 0.24 0.36 12 6 -0.02 0.13 0.01 -0.01 0.00 0.02 -0.13 0.00 -0.12 13 1 -0.07 0.16 0.11 -0.01 0.00 0.03 -0.12 0.24 -0.36 14 1 0.06 0.15 0.01 0.01 0.00 0.02 -0.38 -0.18 -0.18 15 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 16 6 -0.03 -0.18 0.05 0.00 0.00 -0.02 0.01 0.03 0.00 17 6 0.03 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.03 0.00 18 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.04 0.00 20 1 -0.01 -0.26 0.12 -0.04 0.00 -0.04 0.07 0.02 0.04 21 1 0.01 -0.26 -0.12 -0.04 0.00 -0.04 -0.07 0.02 -0.04 22 8 -0.32 -0.02 -0.16 -0.22 0.01 -0.36 -0.01 0.04 -0.01 23 8 0.32 -0.02 0.16 -0.22 -0.01 -0.36 0.01 0.04 0.01 7 8 9 A A A Frequencies -- 218.6079 235.4608 337.0456 Red. masses -- 4.0802 3.0381 3.0751 Frc consts -- 0.1149 0.0992 0.2058 IR Inten -- 9.7401 2.4079 0.5965 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.15 0.07 0.15 -0.08 -0.03 -0.07 2 6 0.10 0.00 -0.09 -0.15 0.07 -0.15 -0.08 0.03 -0.07 3 6 -0.09 0.00 -0.17 -0.11 0.01 -0.08 0.15 0.00 0.05 4 6 -0.09 0.00 -0.17 0.11 0.01 0.08 0.15 0.00 0.05 5 1 0.13 0.01 -0.11 0.15 0.08 0.20 -0.20 -0.06 -0.16 6 1 0.13 -0.01 -0.11 -0.15 0.08 -0.20 -0.20 0.06 -0.16 7 1 -0.25 0.00 -0.27 -0.22 -0.01 -0.16 0.30 -0.01 0.14 8 1 -0.25 0.00 -0.27 0.22 -0.01 0.16 0.30 0.01 0.14 9 6 0.22 0.00 0.07 0.03 0.07 0.07 0.07 0.00 0.11 10 1 0.35 0.00 0.06 0.30 -0.02 0.09 0.28 -0.01 0.11 11 1 0.15 -0.01 0.21 -0.07 0.14 0.36 -0.02 0.00 0.34 12 6 0.22 0.00 0.07 -0.03 0.07 -0.07 0.07 0.00 0.11 13 1 0.15 0.01 0.21 0.07 0.14 -0.36 -0.02 0.00 0.34 14 1 0.35 0.00 0.06 -0.30 -0.02 -0.09 0.28 0.01 0.11 15 6 -0.05 0.00 0.05 -0.03 -0.04 0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.08 0.00 -0.07 0.01 -0.09 0.00 -0.15 17 6 -0.02 0.00 0.08 0.00 -0.07 -0.01 -0.09 0.00 -0.15 18 6 -0.05 0.00 0.05 0.03 -0.04 -0.02 -0.04 0.00 -0.06 19 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 20 1 -0.04 0.01 0.05 -0.07 -0.05 -0.05 -0.07 0.00 -0.13 21 1 -0.04 -0.01 0.05 0.07 -0.05 0.05 -0.07 0.00 -0.13 22 8 -0.10 0.02 0.04 -0.06 -0.03 0.03 -0.03 0.02 0.05 23 8 -0.10 -0.02 0.04 0.06 -0.03 -0.03 -0.03 -0.02 0.05 10 11 12 A A A Frequencies -- 390.8853 444.9932 490.4704 Red. masses -- 10.7239 7.7384 2.1298 Frc consts -- 0.9654 0.9028 0.3019 IR Inten -- 34.1125 2.0099 1.1143 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.06 0.05 0.00 0.07 0.09 0.03 0.06 2 6 0.04 -0.01 0.06 -0.05 0.00 -0.07 -0.09 0.03 -0.06 3 6 -0.04 0.00 0.02 0.03 -0.02 0.00 0.17 -0.01 0.08 4 6 -0.04 0.00 0.02 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 5 1 0.11 0.03 0.13 0.01 -0.02 0.01 0.12 0.03 0.06 6 1 0.11 -0.03 0.13 -0.01 -0.02 -0.01 -0.12 0.03 -0.06 7 1 -0.08 0.00 0.00 0.11 -0.06 0.02 0.53 -0.06 0.26 8 1 -0.08 0.00 0.00 -0.11 -0.06 -0.02 -0.53 -0.06 -0.26 9 6 -0.05 0.00 -0.05 0.00 -0.05 -0.03 -0.01 -0.01 0.01 10 1 -0.18 0.01 -0.05 0.02 -0.01 -0.05 0.14 -0.04 0.02 11 1 0.01 0.00 -0.19 -0.02 -0.08 -0.02 -0.09 -0.01 0.19 12 6 -0.05 0.00 -0.05 0.00 -0.05 0.03 0.01 -0.01 -0.01 13 1 0.01 0.00 -0.19 0.02 -0.08 0.02 0.09 -0.01 -0.19 14 1 -0.18 -0.01 -0.05 -0.02 -0.01 0.05 -0.14 -0.04 -0.02 15 6 0.14 -0.02 -0.11 0.13 0.08 0.29 -0.01 -0.01 -0.02 16 6 0.16 -0.02 -0.10 0.20 -0.01 0.32 0.01 0.00 -0.02 17 6 0.16 0.02 -0.10 -0.20 -0.01 -0.32 -0.01 0.00 0.02 18 6 0.14 0.02 -0.11 -0.13 0.08 -0.29 0.01 -0.01 0.02 19 8 0.24 0.00 -0.15 0.00 0.06 0.00 0.00 -0.01 0.00 20 1 0.20 0.01 -0.10 0.10 -0.18 0.37 -0.03 0.05 -0.07 21 1 0.20 -0.01 -0.10 -0.10 -0.18 -0.37 0.03 0.05 0.07 22 8 -0.31 0.28 0.22 0.03 0.00 -0.16 -0.01 0.00 0.02 23 8 -0.31 -0.28 0.22 -0.03 0.00 0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 551.8776 582.7309 598.5186 Red. masses -- 6.3641 5.5703 5.4062 Frc consts -- 1.1420 1.1145 1.1410 IR Inten -- 32.4080 2.4290 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 2 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 3 6 -0.02 -0.07 0.07 0.10 0.18 -0.16 0.11 -0.02 -0.18 4 6 0.02 -0.07 -0.07 -0.10 0.18 0.16 0.11 0.02 -0.18 5 1 -0.04 -0.02 0.02 0.07 0.06 -0.06 -0.07 0.30 0.00 6 1 0.04 -0.02 -0.02 -0.07 0.06 0.06 -0.07 -0.30 0.00 7 1 0.03 -0.02 0.13 0.09 0.04 -0.25 0.15 0.19 -0.01 8 1 -0.03 -0.02 -0.13 -0.09 0.04 0.25 0.15 -0.19 -0.01 9 6 -0.07 0.10 0.06 0.18 -0.20 -0.11 -0.15 -0.03 0.11 10 1 -0.06 0.06 0.08 0.28 -0.17 -0.12 0.11 0.03 0.08 11 1 -0.09 0.10 0.12 0.18 -0.13 -0.08 -0.16 0.13 0.28 12 6 0.07 0.10 -0.06 -0.18 -0.20 0.11 -0.15 0.03 0.11 13 1 0.09 0.10 -0.12 -0.18 -0.13 0.08 -0.16 -0.13 0.28 14 1 0.06 0.06 -0.08 -0.28 -0.17 0.12 0.11 -0.03 0.08 15 6 -0.22 0.14 0.05 -0.10 0.04 0.00 0.07 0.00 0.08 16 6 -0.18 -0.13 0.02 -0.07 -0.05 -0.01 0.04 0.01 0.05 17 6 0.18 -0.13 -0.02 0.07 -0.05 0.01 0.04 -0.01 0.05 18 6 0.22 0.14 -0.05 0.10 0.04 0.00 0.07 0.00 0.08 19 8 0.00 0.19 0.00 0.00 0.06 0.00 -0.01 0.00 -0.05 20 1 -0.31 -0.33 0.12 -0.13 -0.10 -0.01 0.07 0.00 0.07 21 1 0.31 -0.33 -0.12 0.13 -0.10 0.01 0.07 0.00 0.07 22 8 0.18 -0.10 -0.09 0.06 -0.04 -0.02 -0.01 0.01 -0.02 23 8 -0.18 -0.10 0.09 -0.06 -0.04 0.02 -0.01 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.7008 699.9888 731.6960 Red. masses -- 7.3362 12.1978 5.9718 Frc consts -- 1.9676 3.5214 1.8837 IR Inten -- 10.7780 3.5329 13.9534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.02 -0.01 0.02 0.00 -0.03 0.01 -0.02 2 6 -0.03 0.11 -0.02 -0.01 -0.02 0.00 0.03 0.01 0.02 3 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 0.02 0.00 0.01 4 6 -0.01 0.01 0.05 0.00 0.00 -0.01 -0.02 0.00 -0.01 5 1 -0.23 -0.15 -0.19 0.01 0.02 0.02 0.15 0.05 0.12 6 1 -0.23 0.15 -0.19 0.01 -0.02 0.02 -0.15 0.05 -0.12 7 1 -0.05 -0.05 -0.01 0.01 0.01 0.00 0.02 0.00 0.01 8 1 -0.05 0.05 -0.01 0.01 -0.01 0.00 -0.02 0.00 -0.01 9 6 0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 10 1 0.04 -0.04 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.03 11 1 -0.02 -0.01 0.05 0.00 0.00 0.00 0.02 0.02 0.01 12 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 13 1 -0.02 0.01 0.05 0.00 0.00 0.00 -0.02 0.02 -0.01 14 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.02 -0.03 -0.03 15 6 0.26 0.04 0.37 -0.07 0.39 -0.06 0.09 -0.05 0.31 16 6 -0.05 0.03 -0.11 0.12 0.03 -0.04 -0.23 0.17 -0.12 17 6 -0.05 -0.03 -0.11 0.12 -0.03 -0.04 0.23 0.17 0.12 18 6 0.26 -0.04 0.37 -0.07 -0.39 -0.06 -0.09 -0.05 -0.31 19 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 -0.03 0.00 20 1 -0.28 -0.10 -0.13 -0.01 -0.25 0.13 -0.41 0.18 -0.21 21 1 -0.28 0.10 -0.13 -0.01 0.25 0.13 0.41 0.18 0.21 22 8 -0.04 0.06 -0.09 0.13 0.37 -0.05 -0.09 -0.09 -0.03 23 8 -0.04 -0.06 -0.09 0.13 -0.37 -0.05 0.09 -0.09 0.03 19 20 21 A A A Frequencies -- 770.6196 794.9134 797.0478 Red. masses -- 6.4364 1.1461 1.2531 Frc consts -- 2.2520 0.4267 0.4690 IR Inten -- 6.8549 121.2469 9.1580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 0.04 0.00 2 6 0.01 0.02 0.01 0.01 0.01 0.01 0.00 -0.04 0.00 3 6 0.00 -0.03 0.02 -0.06 0.01 -0.01 -0.01 0.01 -0.02 4 6 0.00 -0.03 -0.02 -0.06 -0.01 -0.01 -0.01 -0.01 -0.02 5 1 0.13 0.05 0.12 0.37 0.07 0.26 0.11 0.06 0.06 6 1 -0.13 0.05 -0.12 0.37 -0.07 0.26 0.10 -0.06 0.06 7 1 -0.04 -0.03 0.00 0.40 -0.06 0.21 0.17 0.01 0.09 8 1 0.04 -0.03 0.00 0.40 0.06 0.21 0.17 -0.01 0.09 9 6 0.02 -0.01 0.00 -0.01 0.01 -0.03 0.04 0.00 0.08 10 1 -0.03 0.00 0.00 0.16 -0.10 0.01 -0.33 0.24 -0.01 11 1 0.04 -0.01 -0.06 -0.04 0.10 0.16 0.11 -0.22 -0.32 12 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.03 0.04 0.00 0.08 13 1 -0.04 -0.01 0.06 -0.04 -0.10 0.16 0.11 0.22 -0.32 14 1 0.03 0.00 0.00 0.16 0.10 0.01 -0.33 -0.24 -0.01 15 6 -0.25 -0.05 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 16 6 -0.02 0.27 0.24 -0.01 -0.01 -0.02 -0.01 -0.02 -0.03 17 6 0.02 0.27 -0.24 -0.01 0.01 -0.02 -0.01 0.02 -0.03 18 6 0.25 -0.05 0.07 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.17 0.27 0.34 -0.05 -0.01 -0.04 -0.24 0.03 -0.20 21 1 -0.17 0.27 -0.34 -0.05 0.01 -0.04 -0.24 -0.03 -0.20 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 876.4274 891.9527 966.6363 Red. masses -- 1.5062 1.1322 1.4180 Frc consts -- 0.6817 0.5307 0.7807 IR Inten -- 3.0020 21.4868 0.2614 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.02 0.02 0.02 0.01 -0.01 -0.06 -0.01 2 6 -0.02 -0.07 -0.02 0.02 -0.02 0.01 0.01 -0.06 0.01 3 6 -0.01 0.04 -0.08 0.05 0.01 0.03 0.06 0.03 -0.04 4 6 0.01 0.04 0.08 0.05 -0.01 0.03 -0.06 0.03 0.04 5 1 -0.45 -0.17 -0.37 0.20 0.06 0.19 0.28 0.00 0.15 6 1 0.45 -0.17 0.37 0.20 -0.06 0.19 -0.28 0.00 -0.15 7 1 0.18 0.01 0.01 -0.34 0.05 -0.17 -0.11 0.03 -0.14 8 1 -0.18 0.01 -0.01 -0.34 -0.05 -0.17 0.11 0.03 0.14 9 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.06 0.02 -0.01 10 1 0.12 0.02 -0.01 0.07 -0.09 0.03 0.10 0.06 -0.03 11 1 -0.15 0.02 0.20 -0.01 0.11 0.09 -0.12 0.01 0.14 12 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.06 0.02 0.01 13 1 0.15 0.02 -0.20 -0.01 -0.11 0.09 0.12 0.01 -0.14 14 1 -0.12 0.02 0.01 0.07 0.09 0.03 -0.10 0.06 0.03 15 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 -0.02 -0.01 -0.06 0.00 -0.02 17 6 0.01 0.04 0.00 0.00 0.02 -0.01 0.06 0.00 0.02 18 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 20 1 0.01 0.06 0.00 -0.35 0.10 -0.31 0.36 -0.18 0.37 21 1 -0.01 0.06 0.00 -0.35 -0.10 -0.31 -0.36 -0.18 -0.37 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 978.1238 979.8872 991.5699 Red. masses -- 1.5180 1.3057 2.0813 Frc consts -- 0.8557 0.7387 1.2057 IR Inten -- 13.7039 3.6604 0.3976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.06 0.04 0.05 0.01 0.14 0.01 2 6 0.01 0.02 0.01 0.06 -0.04 0.05 -0.01 0.14 -0.01 3 6 -0.13 0.00 -0.04 -0.05 0.00 0.00 -0.02 -0.07 0.10 4 6 0.13 0.00 0.04 -0.05 0.00 0.00 0.02 -0.07 -0.10 5 1 0.08 0.04 0.09 -0.38 -0.05 -0.24 -0.34 0.06 -0.19 6 1 -0.08 0.04 -0.09 -0.38 0.05 -0.24 0.34 0.06 0.19 7 1 0.52 -0.06 0.31 0.19 0.00 0.14 -0.20 -0.08 -0.01 8 1 -0.52 -0.06 -0.31 0.19 0.00 0.14 0.20 -0.08 0.01 9 6 0.03 -0.01 -0.01 0.01 -0.03 -0.03 0.01 -0.04 -0.09 10 1 0.00 0.00 -0.01 0.05 -0.18 0.03 0.26 -0.07 -0.08 11 1 0.05 -0.02 -0.06 0.07 0.17 0.01 -0.11 -0.14 0.14 12 6 -0.03 -0.01 0.01 0.01 0.03 -0.03 -0.01 -0.04 0.09 13 1 -0.05 -0.02 0.06 0.07 -0.17 0.01 0.12 -0.14 -0.14 14 1 0.00 0.00 0.01 0.05 0.18 0.03 -0.26 -0.07 0.08 15 6 0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 0.01 16 6 -0.03 0.00 -0.02 0.01 0.00 0.03 -0.04 0.01 -0.04 17 6 0.03 0.00 0.02 0.01 0.00 0.03 0.04 0.01 0.04 18 6 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.19 -0.10 0.19 -0.23 0.18 -0.26 0.25 -0.10 0.22 21 1 -0.19 -0.10 -0.19 -0.23 -0.18 -0.26 -0.25 -0.10 -0.22 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 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1056.9044 1059.2018 1073.6355 Red. masses -- 2.1707 1.6397 2.1480 Frc consts -- 1.4286 1.0838 1.4588 IR Inten -- 4.5714 6.9138 38.5025 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.02 0.04 0.04 0.05 0.04 -0.02 0.02 2 6 0.07 0.07 -0.02 -0.04 0.04 -0.05 -0.04 -0.02 -0.02 3 6 0.01 -0.02 -0.02 0.05 -0.01 -0.03 0.02 0.00 0.01 4 6 0.01 0.02 -0.02 -0.05 -0.01 0.03 -0.02 0.00 -0.01 5 1 0.26 -0.09 -0.45 -0.23 -0.01 -0.10 -0.03 -0.04 -0.06 6 1 0.26 0.09 -0.45 0.23 -0.01 0.10 0.03 -0.04 0.05 7 1 0.08 -0.16 -0.08 0.02 -0.19 -0.17 -0.04 0.06 0.01 8 1 0.08 0.16 -0.08 -0.02 -0.19 0.17 0.04 0.06 -0.01 9 6 -0.10 0.14 0.07 0.02 -0.01 0.12 0.03 0.01 0.03 10 1 -0.08 0.18 0.04 -0.40 -0.12 0.16 -0.06 0.07 0.00 11 1 -0.08 0.16 0.08 0.12 -0.07 -0.21 0.11 0.03 -0.15 12 6 -0.10 -0.14 0.07 -0.02 -0.01 -0.12 -0.03 0.01 -0.03 13 1 -0.08 -0.16 0.08 -0.12 -0.07 0.21 -0.11 0.03 0.15 14 1 -0.08 -0.18 0.04 0.40 -0.12 -0.16 0.06 0.07 0.00 15 6 0.01 0.01 -0.02 0.01 0.01 0.00 -0.02 -0.04 0.05 16 6 -0.03 0.01 0.05 -0.04 0.02 -0.01 0.06 -0.02 -0.08 17 6 -0.03 -0.01 0.05 0.04 0.02 0.01 -0.06 -0.02 0.08 18 6 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.02 -0.04 -0.05 19 8 0.02 0.00 -0.01 0.00 -0.05 0.00 0.00 0.19 0.00 20 1 -0.04 0.19 -0.11 0.11 -0.16 0.22 0.55 0.30 -0.07 21 1 -0.03 -0.19 -0.11 -0.11 -0.16 -0.22 -0.55 0.30 0.07 22 8 0.01 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.07 0.00 23 8 0.01 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1090.6623 1095.3597 1099.5734 Red. masses -- 1.4193 1.8228 2.9295 Frc consts -- 0.9948 1.2886 2.0869 IR Inten -- 9.0112 61.2668 24.9238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.09 0.08 -0.03 0.00 0.00 0.00 2 6 -0.03 0.00 0.00 0.09 0.08 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 5 1 0.03 0.02 0.14 0.04 0.11 0.16 0.03 -0.01 -0.07 6 1 0.03 -0.02 0.14 -0.04 0.11 -0.16 0.03 0.01 -0.07 7 1 -0.02 0.03 0.01 0.13 -0.34 -0.20 0.00 -0.01 0.00 8 1 -0.02 -0.03 0.01 -0.13 -0.34 0.20 0.00 0.01 0.00 9 6 0.02 -0.03 -0.02 -0.10 -0.01 0.02 -0.02 0.02 0.01 10 1 0.05 0.06 -0.05 -0.10 -0.25 0.11 0.00 0.03 0.00 11 1 -0.05 -0.18 0.01 -0.23 -0.19 0.21 0.02 0.05 -0.04 12 6 0.02 0.03 -0.02 0.10 -0.01 -0.02 -0.02 -0.02 0.01 13 1 -0.05 0.18 0.01 0.23 -0.19 -0.21 0.02 -0.05 -0.04 14 1 0.05 -0.06 -0.05 0.10 -0.25 -0.11 0.00 -0.03 0.00 15 6 0.03 0.01 -0.01 0.00 -0.03 0.00 0.00 -0.05 0.03 16 6 -0.09 0.03 0.05 0.04 -0.02 0.01 0.16 0.01 -0.12 17 6 -0.09 -0.03 0.05 -0.04 -0.02 -0.01 0.16 -0.01 -0.12 18 6 0.03 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.05 0.03 19 8 0.01 0.00 -0.01 0.00 0.08 0.00 -0.19 0.00 0.12 20 1 0.29 0.55 -0.17 0.00 0.13 -0.14 0.43 0.38 -0.28 21 1 0.29 -0.55 -0.17 0.00 0.13 0.14 0.43 -0.38 -0.28 22 8 0.02 0.05 -0.01 0.00 -0.02 0.00 -0.05 -0.08 0.03 23 8 0.02 -0.05 -0.01 0.00 -0.02 0.00 -0.05 0.08 0.03 34 35 36 A A A Frequencies -- 1163.5610 1166.6850 1177.9860 Red. masses -- 1.2096 1.1549 1.1929 Frc consts -- 0.9649 0.9262 0.9753 IR Inten -- 4.6150 6.5131 1.6752 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.02 0.01 0.00 0.00 -0.04 0.04 -0.01 2 6 0.02 -0.04 0.02 -0.01 0.00 0.00 -0.04 -0.04 -0.01 3 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 4 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 0.05 0.03 -0.20 0.10 0.00 -0.12 0.28 0.05 -0.32 6 1 0.05 -0.03 -0.20 -0.10 0.00 0.12 0.28 -0.05 -0.32 7 1 -0.04 0.00 0.06 0.01 -0.06 -0.03 -0.13 0.40 0.26 8 1 -0.04 0.00 0.06 -0.01 -0.06 0.03 -0.13 -0.40 0.26 9 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 10 1 0.25 0.34 -0.18 -0.05 -0.41 0.09 -0.01 -0.11 0.03 11 1 -0.22 -0.37 0.16 0.15 0.50 -0.07 0.12 0.14 -0.11 12 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 13 1 -0.22 0.37 0.16 -0.15 0.50 0.07 0.12 -0.14 -0.11 14 1 0.25 -0.34 -0.18 0.05 -0.41 -0.09 -0.01 0.11 0.03 15 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 18 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.12 -0.06 -0.03 0.04 0.00 0.01 0.06 0.00 0.04 21 1 -0.12 0.06 -0.03 -0.04 0.00 -0.01 0.06 0.00 0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1178.0550 1198.2988 1200.4422 Red. masses -- 3.6228 1.4547 1.0409 Frc consts -- 2.9622 1.2307 0.8838 IR Inten -- 557.9881 4.2304 0.0996 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.03 -0.08 0.02 0.01 0.01 -0.02 2 6 -0.03 -0.01 -0.02 0.03 0.08 0.02 -0.01 0.01 0.02 3 6 0.00 0.00 0.00 0.02 0.05 -0.08 -0.01 -0.02 0.00 4 6 0.00 0.00 -0.01 0.02 -0.05 -0.08 0.01 -0.02 0.00 5 1 -0.05 -0.02 -0.03 -0.16 -0.10 0.17 0.34 0.01 -0.47 6 1 0.05 -0.02 0.04 -0.16 0.10 0.17 -0.34 0.01 0.47 7 1 -0.03 0.07 0.03 -0.04 0.55 0.23 0.06 -0.29 -0.15 8 1 0.03 0.07 -0.04 -0.04 -0.55 0.23 -0.06 -0.29 0.15 9 6 0.02 0.00 -0.01 -0.03 0.03 0.01 0.02 0.01 0.01 10 1 -0.02 -0.03 0.00 -0.03 0.07 -0.01 0.05 0.21 -0.06 11 1 0.06 0.10 -0.03 -0.13 -0.12 0.13 0.01 0.00 0.00 12 6 -0.02 0.00 0.01 -0.03 -0.03 0.01 -0.02 0.01 -0.01 13 1 -0.06 0.10 0.03 -0.13 0.12 0.13 -0.01 0.00 0.00 14 1 0.02 -0.03 0.00 -0.03 -0.07 -0.01 -0.05 0.21 0.06 15 6 0.14 -0.17 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.06 0.05 0.02 0.01 0.01 0.00 0.00 0.00 17 6 0.04 0.06 -0.05 0.02 -0.01 0.01 0.00 0.00 0.00 18 6 -0.14 -0.17 0.12 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.41 -0.40 0.21 -0.07 0.00 -0.04 -0.04 0.00 -0.02 21 1 0.41 -0.40 -0.21 -0.07 0.00 -0.04 0.04 0.00 0.02 22 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1237.5742 1296.9559 1334.5766 Red. masses -- 1.1135 2.6997 1.3149 Frc consts -- 1.0048 2.6756 1.3798 IR Inten -- 8.5986 6.6584 0.0057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 2 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 3 6 -0.01 0.01 0.02 0.00 0.01 0.00 0.01 -0.06 -0.04 4 6 -0.01 -0.01 0.02 0.00 0.01 0.00 -0.01 -0.06 0.04 5 1 -0.16 0.01 0.19 -0.05 -0.01 0.00 0.21 0.02 -0.30 6 1 -0.16 -0.01 0.19 0.05 -0.01 0.00 -0.21 0.02 0.30 7 1 -0.03 0.04 0.04 0.01 -0.05 -0.03 -0.08 0.39 0.22 8 1 -0.03 -0.04 0.04 -0.01 -0.05 0.03 0.08 0.39 -0.22 9 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.26 0.40 -0.15 0.02 0.00 0.00 -0.15 -0.22 0.10 11 1 0.18 0.35 -0.16 0.04 0.02 -0.06 -0.11 -0.21 0.07 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.18 -0.35 -0.16 -0.04 0.02 0.06 0.11 -0.21 -0.07 14 1 0.26 -0.40 -0.15 -0.02 0.00 0.00 0.15 -0.22 -0.10 15 6 0.00 0.00 0.00 0.07 -0.04 -0.04 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 -0.18 -0.08 0.15 -0.01 0.00 0.01 17 6 -0.02 0.01 0.00 0.18 -0.08 -0.15 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.07 -0.04 0.04 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 0.03 0.00 0.01 0.23 0.57 -0.18 0.03 0.03 0.00 21 1 0.03 0.00 0.01 -0.23 0.57 0.18 -0.03 0.03 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1376.2330 1385.8768 1396.9803 Red. masses -- 8.3066 1.1118 1.1536 Frc consts -- 9.2695 1.2582 1.3264 IR Inten -- 375.9421 7.5190 21.8368 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.02 0.00 2 6 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.01 0.02 0.00 3 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 4 6 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 5 1 -0.03 0.01 0.01 0.02 -0.01 -0.01 0.03 -0.02 -0.04 6 1 -0.03 -0.01 0.01 -0.02 -0.01 0.01 0.03 0.02 -0.04 7 1 -0.02 0.01 0.01 0.01 -0.04 -0.02 0.01 0.02 -0.01 8 1 -0.02 -0.01 0.01 -0.01 -0.04 0.02 0.01 -0.02 -0.01 9 6 0.01 0.01 -0.01 -0.03 0.05 0.02 -0.06 -0.01 0.04 10 1 -0.12 0.03 0.00 0.44 -0.23 0.08 0.46 -0.20 0.07 11 1 -0.02 0.05 0.11 0.07 -0.24 -0.42 0.08 -0.24 -0.41 12 6 0.01 -0.01 -0.01 0.03 0.05 -0.02 -0.06 0.01 0.04 13 1 -0.02 -0.05 0.11 -0.07 -0.24 0.42 0.08 0.24 -0.41 14 1 -0.12 -0.03 0.00 -0.44 -0.23 -0.08 0.46 0.20 0.07 15 6 0.34 -0.23 -0.24 0.00 0.00 0.00 0.01 -0.01 -0.01 16 6 -0.13 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.13 0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.34 0.23 -0.24 0.00 0.00 0.00 0.01 0.01 -0.01 19 8 -0.28 0.00 0.19 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 -0.22 -0.27 0.19 -0.03 -0.02 0.00 -0.04 -0.02 0.00 21 1 -0.22 0.27 0.19 0.03 -0.02 0.00 -0.04 0.02 0.00 22 8 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2608 1439.6126 1468.6972 Red. masses -- 3.2429 2.3217 5.5689 Frc consts -- 3.7892 2.8350 7.0775 IR Inten -- 0.1577 6.0178 275.8911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.01 0.07 -0.08 -0.04 -0.15 -0.05 0.07 2 6 -0.03 -0.08 0.01 -0.07 -0.08 0.04 -0.15 0.05 0.07 3 6 0.00 -0.02 0.02 -0.01 0.05 0.04 0.03 -0.14 -0.07 4 6 0.00 0.02 0.02 0.01 0.05 -0.04 0.03 0.14 -0.07 5 1 -0.27 0.06 0.23 -0.01 -0.07 0.06 0.11 -0.01 0.11 6 1 -0.27 -0.06 0.23 0.01 -0.07 -0.06 0.11 0.01 0.11 7 1 -0.01 -0.09 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 8 1 -0.01 0.09 -0.03 -0.03 -0.25 0.13 0.05 0.06 -0.01 9 6 0.07 0.29 -0.05 0.14 0.11 -0.11 0.05 0.01 -0.02 10 1 -0.03 -0.36 0.16 -0.24 -0.36 0.10 0.10 0.09 -0.04 11 1 -0.12 -0.29 -0.04 -0.16 -0.31 0.17 0.12 0.15 -0.11 12 6 0.07 -0.29 -0.05 -0.14 0.11 0.11 0.05 -0.01 -0.02 13 1 -0.12 0.29 -0.04 0.16 -0.31 -0.17 0.12 -0.15 -0.11 14 1 -0.03 0.36 0.16 0.24 -0.36 -0.10 0.10 -0.09 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.08 -0.37 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.44 0.05 0.02 21 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.44 -0.05 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.0128 1668.9938 1693.2578 Red. masses -- 4.5724 9.5762 8.4368 Frc consts -- 6.4224 15.7165 14.2519 IR Inten -- 3.7947 42.1214 49.8248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 3 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.10 -0.15 -0.08 6 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.10 -0.15 0.08 7 1 0.14 -0.15 -0.32 -0.02 0.02 -0.07 -0.04 -0.30 0.00 8 1 0.14 0.15 -0.32 -0.02 -0.02 -0.07 0.04 -0.30 0.00 9 6 0.07 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.02 0.06 10 1 0.11 0.12 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 11 1 0.05 0.08 -0.01 -0.06 -0.08 0.06 -0.03 -0.01 0.04 12 6 0.07 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.02 -0.06 13 1 0.05 -0.08 -0.01 -0.06 0.08 0.06 0.03 -0.01 -0.04 14 1 0.11 -0.12 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.01 0.00 -0.01 17 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 21 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2063.1710 2155.1056 2983.2951 Red. masses -- 13.1655 12.8710 1.0863 Frc consts -- 33.0186 35.2209 5.6965 IR Inten -- 1312.2873 434.9401 0.5504 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 5 1 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 11 1 0.01 0.00 0.00 0.01 0.01 0.00 -0.50 0.19 -0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.50 0.19 0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 6 0.30 0.47 -0.18 0.26 0.52 -0.16 0.00 0.00 0.00 16 6 -0.04 -0.05 0.04 -0.06 0.01 0.04 0.00 0.00 0.00 17 6 0.04 -0.05 -0.04 -0.06 -0.01 0.04 0.00 0.00 0.00 18 6 -0.30 0.47 0.18 0.26 -0.52 -0.16 0.00 0.00 0.00 19 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 -0.03 -0.03 0.06 0.04 0.00 0.00 0.00 21 1 0.01 0.01 0.03 -0.03 -0.06 0.04 0.00 0.00 0.00 22 8 -0.16 -0.34 0.10 -0.15 -0.31 0.09 0.00 0.00 0.00 23 8 0.16 -0.34 -0.10 -0.15 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3005.6231 3076.9562 3077.5730 Red. masses -- 1.0926 1.0491 1.0523 Frc consts -- 5.8155 5.8522 5.8720 IR Inten -- 28.7001 19.2744 7.0785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 10 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.53 11 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.17 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 13 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.17 14 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.54 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 -- 3160.7498 3161.9933 3177.6157 Red. masses -- 1.0791 1.0779 1.0779 Frc consts -- 6.3517 6.3496 6.4128 IR Inten -- 102.2808 14.1349 76.8448 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 2 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 3 6 0.00 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 4 6 0.00 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 5 1 -0.09 0.68 -0.07 -0.09 0.67 -0.07 0.02 -0.13 0.01 6 1 0.09 0.68 0.07 -0.09 -0.67 -0.07 -0.02 -0.13 -0.02 7 1 -0.06 -0.07 0.10 0.08 0.09 -0.13 -0.31 -0.35 0.51 8 1 0.06 -0.07 -0.10 0.08 -0.09 -0.13 0.31 -0.35 -0.51 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 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 21 1 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3187.6351 3202.8154 3209.7346 Red. masses -- 1.0868 1.0814 1.0874 Frc consts -- 6.5063 6.5357 6.6004 IR Inten -- 133.1742 132.1785 193.6910 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 -0.02 0.17 -0.02 0.00 0.01 0.00 0.00 0.04 0.00 6 1 -0.02 -0.17 -0.02 0.00 0.01 0.00 0.00 -0.04 0.00 7 1 -0.30 -0.34 0.50 -0.01 -0.01 0.01 -0.03 -0.03 0.05 8 1 -0.30 0.34 0.50 0.01 -0.01 -0.01 -0.03 0.03 0.05 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 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.04 0.05 -0.28 0.41 0.50 0.28 -0.41 -0.49 21 1 -0.03 -0.04 0.05 0.28 0.41 -0.50 0.28 0.41 -0.50 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 -- 1430.530472120.499202786.93336 X 0.99985 0.00000 -0.01749 Y 0.00000 1.00000 0.00000 Z 0.01749 0.00000 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) 0.06055 0.04085 0.03108 Rotational constants (GHZ): 1.26159 0.85109 0.64757 1 imaginary frequencies ignored. Zero-point vibrational energy 483935.8 (Joules/Mol) 115.66343 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.21 158.76 160.51 238.76 264.09 (Kelvin) 314.53 338.78 484.93 562.40 640.25 705.68 794.03 838.42 861.13 970.74 1007.13 1052.75 1108.75 1143.70 1146.77 1260.98 1283.32 1390.77 1407.30 1409.84 1426.65 1520.65 1523.95 1544.72 1569.22 1575.98 1582.04 1674.10 1678.60 1694.86 1694.96 1724.08 1727.17 1780.59 1866.03 1920.16 1980.09 1993.97 2009.94 2026.17 2071.28 2113.13 2221.49 2401.31 2436.22 2968.44 3100.71 4292.29 4324.42 4427.05 4427.94 4547.61 4549.40 4571.87 4586.29 4608.13 4618.09 Zero-point correction= 0.184321 (Hartree/Particle) Thermal correction to Energy= 0.194570 Thermal correction to Enthalpy= 0.195514 Thermal correction to Gibbs Free Energy= 0.148051 Sum of electronic and zero-point Energies= 0.119544 Sum of electronic and thermal Energies= 0.129793 Sum of electronic and thermal Enthalpies= 0.130737 Sum of electronic and thermal Free Energies= 0.083273 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.095 39.609 99.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.515 Vibrational 120.317 33.648 27.943 Vibration 1 0.596 1.974 4.506 Vibration 2 0.606 1.941 3.263 Vibration 3 0.607 1.940 3.242 Vibration 4 0.624 1.884 2.481 Vibration 5 0.631 1.862 2.292 Vibration 6 0.646 1.813 1.971 Vibration 7 0.655 1.787 1.837 Vibration 8 0.718 1.602 1.226 Vibration 9 0.759 1.490 0.997 Vibration 10 0.804 1.372 0.811 Vibration 11 0.846 1.271 0.682 Vibration 12 0.907 1.136 0.540 Vibration 13 0.940 1.069 0.480 Vibration 14 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.796857D-68 -68.098620 -156.802866 Total V=0 0.482130D+17 16.683164 38.414406 Vib (Bot) 0.819761D-82 -82.086313 -189.010720 Vib (Bot) 1 0.352898D+01 0.547649 1.261008 Vib (Bot) 2 0.185601D+01 0.268581 0.618431 Vib (Bot) 3 0.183527D+01 0.263701 0.607194 Vib (Bot) 4 0.121598D+01 0.084926 0.195550 Vib (Bot) 5 0.109288D+01 0.038573 0.088819 Vib (Bot) 6 0.905360D+00 -0.043179 -0.099422 Vib (Bot) 7 0.834462D+00 -0.078593 -0.180968 Vib (Bot) 8 0.551945D+00 -0.258104 -0.594307 Vib (Bot) 9 0.459002D+00 -0.338185 -0.778700 Vib (Bot) 10 0.386932D+00 -0.412365 -0.949506 Vib (Bot) 11 0.337916D+00 -0.471191 -1.084957 Vib (Bot) 12 0.283848D+00 -0.546914 -1.259315 Vib (Bot) 13 0.260781D+00 -0.583724 -1.344074 Vib (Bot) 14 0.249862D+00 -0.602299 -1.386845 Vib (V=0) 0.495988D+03 2.695471 6.206552 Vib (V=0) 1 0.406422D+01 0.608978 1.402223 Vib (V=0) 2 0.242218D+01 0.384207 0.884669 Vib (V=0) 3 0.240216D+01 0.380603 0.876370 Vib (V=0) 4 0.181476D+01 0.258820 0.595956 Vib (V=0) 5 0.170183D+01 0.230916 0.531703 Vib (V=0) 6 0.153425D+01 0.185897 0.428043 Vib (V=0) 7 0.147279D+01 0.168142 0.387161 Vib (V=0) 8 0.124474D+01 0.095080 0.218930 Vib (V=0) 9 0.117874D+01 0.071417 0.164443 Vib (V=0) 10 0.113223D+01 0.053935 0.124190 Vib (V=0) 11 0.110348D+01 0.042764 0.098468 Vib (V=0) 12 0.107495D+01 0.031389 0.072276 Vib (V=0) 13 0.106392D+01 0.026909 0.061961 Vib (V=0) 14 0.105896D+01 0.024878 0.057283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.104082D+07 6.017377 13.855523 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000519 -0.000000014 -0.000001367 2 6 -0.000000590 -0.000000024 -0.000001415 3 6 -0.000002632 0.000000134 -0.000000676 4 6 -0.000002964 -0.000000193 -0.000001082 5 1 -0.000000391 -0.000000234 -0.000001198 6 1 -0.000000347 -0.000000250 -0.000000950 7 1 -0.000004429 0.000000047 -0.000000133 8 1 -0.000004596 0.000000022 -0.000000264 9 6 0.000001221 -0.000000469 -0.000003163 10 1 0.000003248 -0.000000484 -0.000002777 11 1 0.000000845 -0.000000562 -0.000005155 12 6 0.000001345 -0.000000278 -0.000003245 13 1 0.000000832 -0.000000590 -0.000005249 14 1 0.000003299 -0.000000473 -0.000002802 15 6 0.000000107 -0.000000204 0.000004327 16 6 0.000001505 0.000000171 0.000002010 17 6 0.000001716 0.000000097 0.000001804 18 6 -0.000000698 -0.000000281 0.000003832 19 8 -0.000001313 0.000000149 0.000005304 20 1 0.000003332 0.000000155 0.000001720 21 1 0.000003113 0.000000098 0.000001040 22 8 -0.000002206 0.000001487 0.000003443 23 8 0.000000123 0.000001695 0.000005996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005996 RMS 0.000002227 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001882 RMS 0.000000359 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 --- -0.05901 0.00091 0.00299 0.00719 0.00791 Eigenvalues --- 0.00996 0.01067 0.01153 0.01374 0.01624 Eigenvalues --- 0.01813 0.02124 0.02262 0.02301 0.02515 Eigenvalues --- 0.03223 0.03287 0.03367 0.03516 0.03580 Eigenvalues --- 0.03743 0.03767 0.04160 0.04449 0.04825 Eigenvalues --- 0.04989 0.05567 0.05796 0.06367 0.07820 Eigenvalues --- 0.08475 0.08673 0.10963 0.11118 0.11333 Eigenvalues --- 0.12385 0.14233 0.15925 0.16232 0.24141 Eigenvalues --- 0.29106 0.29695 0.30910 0.31641 0.32640 Eigenvalues --- 0.33444 0.34549 0.35089 0.35301 0.35535 Eigenvalues --- 0.36125 0.36909 0.37357 0.38349 0.39375 Eigenvalues --- 0.39831 0.42321 0.49516 0.53504 0.60073 Eigenvalues --- 0.66900 1.14734 1.16269 Eigenvectors required to have negative eigenvalues: R4 R8 R21 D79 D81 1 0.56771 0.53565 -0.14103 0.13281 -0.13161 R1 R9 R5 D3 D27 1 -0.12387 0.12366 -0.12322 -0.11997 0.11937 Angle between quadratic step and forces= 76.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 R3 2.81537 0.00000 0.00000 0.00000 0.00000 2.81537 R4 4.10294 0.00000 0.00000 -0.00002 -0.00002 4.10293 R5 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R6 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 R7 2.81537 0.00000 0.00000 0.00000 0.00000 2.81537 R8 4.10291 0.00000 0.00000 0.00002 0.00002 4.10293 R9 2.64073 0.00000 0.00000 0.00000 0.00000 2.64072 R10 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 R11 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 R12 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 R13 2.12874 0.00000 0.00000 0.00000 0.00000 2.12874 R14 2.87688 0.00000 0.00000 0.00000 0.00000 2.87688 R15 4.20339 0.00000 0.00000 -0.00002 -0.00002 4.20337 R16 2.12874 0.00000 0.00000 0.00000 0.00000 2.12874 R17 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 R18 2.80376 0.00000 0.00000 -0.00001 -0.00001 2.80375 R19 2.66894 0.00000 0.00000 0.00000 0.00000 2.66893 R20 2.31336 0.00000 0.00000 0.00000 0.00000 2.31335 R21 2.66570 0.00000 0.00000 0.00000 0.00000 2.66570 R22 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R23 2.80374 0.00000 0.00000 0.00001 0.00001 2.80375 R24 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R25 2.66893 0.00000 0.00000 0.00000 0.00000 2.66893 R26 2.31335 0.00000 0.00000 0.00000 0.00000 2.31335 A1 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A2 2.09640 0.00000 0.00000 0.00001 0.00001 2.09641 A3 1.67791 0.00000 0.00000 -0.00002 -0.00002 1.67789 A4 2.02679 0.00000 0.00000 -0.00001 -0.00001 2.02679 A5 1.71531 0.00000 0.00000 0.00000 0.00000 1.71531 A6 1.65339 0.00000 0.00000 0.00001 0.00001 1.65340 A7 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A8 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09641 A9 1.67787 0.00000 0.00000 0.00002 0.00002 1.67789 A10 2.02678 0.00000 0.00000 0.00001 0.00001 2.02679 A11 1.71531 0.00000 0.00000 0.00000 0.00000 1.71531 A12 1.65341 0.00000 0.00000 -0.00001 -0.00001 1.65340 A13 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A14 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A15 2.09995 0.00000 0.00000 0.00000 0.00000 2.09994 A16 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 A17 2.10757 0.00000 0.00000 0.00000 0.00000 2.10756 A18 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A19 1.92115 0.00000 0.00000 0.00000 0.00000 1.92115 A20 1.87279 0.00000 0.00000 0.00000 0.00000 1.87278 A21 1.98421 0.00000 0.00000 -0.00001 -0.00001 1.98421 A22 1.85659 0.00000 0.00000 0.00000 0.00000 1.85659 A23 1.91880 0.00000 0.00000 0.00000 0.00000 1.91881 A24 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A25 1.74579 0.00000 0.00000 -0.00004 -0.00004 1.74576 A26 1.98420 0.00000 0.00000 0.00000 0.00000 1.98421 A27 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A28 1.92116 0.00000 0.00000 0.00000 0.00000 1.92115 A29 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A30 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A31 1.85659 0.00000 0.00000 0.00000 0.00000 1.85659 A32 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A33 2.37543 0.00000 0.00000 -0.00001 -0.00001 2.37542 A34 2.00390 0.00000 0.00000 0.00001 0.00001 2.00391 A35 1.75329 0.00000 0.00000 -0.00006 -0.00006 1.75323 A36 1.87694 0.00000 0.00000 0.00002 0.00002 1.87696 A37 1.53843 0.00000 0.00000 0.00002 0.00002 1.53845 A38 1.86853 0.00000 0.00000 0.00001 0.00001 1.86854 A39 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A40 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 A41 1.87698 0.00000 0.00000 -0.00002 -0.00002 1.87696 A42 1.75317 0.00000 0.00000 0.00006 0.00006 1.75323 A43 1.53846 0.00000 0.00000 -0.00002 -0.00002 1.53845 A44 1.86854 0.00000 0.00000 -0.00001 -0.00001 1.86853 A45 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 A46 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A47 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A48 2.37541 0.00000 0.00000 0.00001 0.00001 2.37542 A49 2.00391 0.00000 0.00000 -0.00001 -0.00001 2.00391 A50 1.88004 0.00000 0.00000 0.00000 0.00000 1.88004 A51 1.83522 0.00000 0.00000 0.00008 0.00008 1.83530 D1 -2.95933 0.00000 0.00000 -0.00001 -0.00001 -2.95934 D2 0.02765 0.00000 0.00000 -0.00001 -0.00001 0.02764 D3 0.57303 0.00000 0.00000 -0.00001 -0.00001 0.57301 D4 -2.72318 0.00000 0.00000 -0.00001 -0.00001 -2.72319 D5 -1.15673 0.00000 0.00000 -0.00002 -0.00002 -1.15674 D6 1.83026 0.00000 0.00000 -0.00002 -0.00002 1.83024 D7 -0.54829 0.00000 0.00000 0.00010 0.00010 -0.54819 D8 1.56026 0.00000 0.00000 0.00010 0.00010 1.56036 D9 -2.70961 0.00000 0.00000 0.00010 0.00010 -2.70951 D10 2.96913 0.00000 0.00000 0.00009 0.00009 2.96922 D11 -1.20551 0.00000 0.00000 0.00009 0.00009 -1.20542 D12 0.80781 0.00000 0.00000 0.00009 0.00009 0.80790 D13 1.19539 0.00000 0.00000 0.00008 0.00008 1.19548 D14 -2.97925 0.00000 0.00000 0.00008 0.00008 -2.97916 D15 -0.96593 0.00000 0.00000 0.00009 0.00009 -0.96585 D16 1.00677 0.00000 0.00000 0.00014 0.00014 1.00690 D17 -0.94429 0.00000 0.00000 0.00012 0.00012 -0.94417 D18 -3.05455 0.00000 0.00000 0.00012 0.00012 -3.05443 D19 3.13067 0.00000 0.00000 0.00013 0.00013 3.13080 D20 1.17962 0.00000 0.00000 0.00012 0.00012 1.17973 D21 -0.93065 0.00000 0.00000 0.00012 0.00012 -0.93053 D22 -1.10533 0.00000 0.00000 0.00013 0.00013 -1.10521 D23 -3.05639 0.00000 0.00000 0.00011 0.00011 -3.05628 D24 1.11653 0.00000 0.00000 0.00012 0.00012 1.11665 D25 2.95934 0.00000 0.00000 -0.00001 -0.00001 2.95934 D26 -0.02764 0.00000 0.00000 -0.00001 -0.00001 -0.02764 D27 -0.57300 0.00000 0.00000 -0.00002 -0.00002 -0.57301 D28 2.72321 0.00000 0.00000 -0.00002 -0.00002 2.72319 D29 1.15676 0.00000 0.00000 -0.00002 -0.00002 1.15674 D30 -1.83022 0.00000 0.00000 -0.00002 -0.00002 -1.83024 D31 2.70943 0.00000 0.00000 0.00010 0.00010 2.70953 D32 -1.56044 0.00000 0.00000 0.00010 0.00010 -1.56034 D33 0.54811 0.00000 0.00000 0.00010 0.00010 0.54820 D34 -0.80798 0.00000 0.00000 0.00009 0.00009 -0.80788 D35 1.20534 0.00000 0.00000 0.00009 0.00009 1.20543 D36 -2.96930 0.00000 0.00000 0.00009 0.00009 -2.96921 D37 0.96577 0.00000 0.00000 0.00009 0.00009 0.96586 D38 2.97909 0.00000 0.00000 0.00009 0.00009 2.97917 D39 -1.19555 0.00000 0.00000 0.00008 0.00008 -1.19547 D40 0.94407 0.00000 0.00000 0.00012 0.00012 0.94419 D41 -1.00702 0.00000 0.00000 0.00013 0.00013 -1.00688 D42 3.05432 0.00000 0.00000 0.00012 0.00012 3.05445 D43 -1.17983 0.00000 0.00000 0.00012 0.00012 -1.17972 D44 -3.13092 0.00000 0.00000 0.00013 0.00013 -3.13079 D45 0.93042 0.00000 0.00000 0.00012 0.00012 0.93054 D46 3.05618 0.00000 0.00000 0.00011 0.00011 3.05629 D47 1.10510 0.00000 0.00000 0.00013 0.00013 1.10522 D48 -1.11675 0.00000 0.00000 0.00011 0.00011 -1.11663 D49 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D50 -2.98765 0.00000 0.00000 -0.00003 -0.00003 -2.98768 D51 2.98770 0.00000 0.00000 -0.00003 -0.00003 2.98768 D52 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D53 -0.59293 0.00000 0.00000 -0.00013 -0.00013 -0.59306 D54 -2.61645 0.00000 0.00000 -0.00013 -0.00013 -2.61658 D55 1.60592 0.00000 0.00000 -0.00013 -0.00013 1.60579 D56 0.00012 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D57 -2.09005 0.00000 0.00000 -0.00013 -0.00013 -2.09018 D58 2.16272 0.00000 0.00000 -0.00013 -0.00013 2.16259 D59 -2.16247 0.00000 0.00000 -0.00013 -0.00013 -2.16261 D60 2.03054 0.00000 0.00000 -0.00014 -0.00014 2.03040 D61 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D62 2.09030 0.00000 0.00000 -0.00013 -0.00013 2.09016 D63 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D64 -2.03029 0.00000 0.00000 -0.00014 -0.00014 -2.03042 D65 -0.35159 0.00000 0.00000 0.00021 0.00021 -0.35139 D66 -1.94825 0.00000 0.00000 0.00003 0.00003 -1.94822 D67 0.00932 0.00000 0.00000 0.00003 0.00003 0.00935 D68 2.69272 0.00000 0.00000 0.00005 0.00005 2.69276 D69 1.20925 0.00000 0.00000 0.00003 0.00003 1.20929 D70 -3.11636 0.00000 0.00000 0.00003 0.00003 -3.11633 D71 -0.43297 0.00000 0.00000 0.00005 0.00005 -0.43292 D72 -0.01514 0.00000 0.00000 -0.00001 -0.00001 -0.01516 D73 3.11429 0.00000 0.00000 -0.00001 -0.00001 3.11428 D74 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00001 D75 1.87141 0.00000 0.00000 -0.00009 -0.00009 1.87132 D76 -1.75926 0.00000 0.00000 -0.00012 -0.00012 -1.75938 D77 -1.87124 0.00000 0.00000 -0.00009 -0.00009 -1.87133 D78 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D79 2.65254 0.00000 0.00000 -0.00006 -0.00006 2.65248 D80 1.75948 0.00000 0.00000 -0.00011 -0.00011 1.75936 D81 -2.65244 0.00000 0.00000 -0.00005 -0.00005 -2.65249 D82 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D83 2.44005 0.00000 0.00000 -0.00017 -0.00017 2.43989 D84 -1.25128 0.00000 0.00000 -0.00014 -0.00014 -1.25143 D85 1.94820 0.00000 0.00000 0.00003 0.00003 1.94822 D86 -1.20931 0.00000 0.00000 0.00003 0.00003 -1.20928 D87 -0.00937 0.00000 0.00000 0.00003 0.00003 -0.00935 D88 3.11631 0.00000 0.00000 0.00003 0.00003 3.11633 D89 -2.69280 0.00000 0.00000 0.00005 0.00005 -2.69276 D90 0.43288 0.00000 0.00000 0.00005 0.00005 0.43293 D91 0.01516 0.00000 0.00000 -0.00001 -0.00001 0.01515 D92 -3.11427 0.00000 0.00000 -0.00001 -0.00001 -3.11428 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-5.142799D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1027 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4898 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1712 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1027 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4898 -DE/DX = 0.0 ! ! R8 R(2,16) 2.1712 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3974 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1007 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1007 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1228 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1265 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5224 -DE/DX = 0.0 ! ! R15 R(10,20) 2.2243 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1265 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1228 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4837 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4123 -DE/DX = 0.0 ! ! R20 R(15,22) 1.2242 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4106 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0947 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4837 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0947 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4123 -DE/DX = 0.0 ! ! R26 R(18,23) 1.2242 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.0984 -DE/DX = 0.0 ! ! A2 A(4,1,12) 120.1148 -DE/DX = 0.0 ! ! A3 A(4,1,17) 96.1369 -DE/DX = 0.0 ! ! A4 A(5,1,12) 116.1268 -DE/DX = 0.0 ! ! A5 A(5,1,17) 98.28 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.7323 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.0983 -DE/DX = 0.0 ! ! A8 A(3,2,9) 120.1159 -DE/DX = 0.0 ! ! A9 A(3,2,16) 96.135 -DE/DX = 0.0 ! ! A10 A(6,2,9) 116.1261 -DE/DX = 0.0 ! ! A11 A(6,2,16) 98.2801 -DE/DX = 0.0 ! ! A12 A(9,2,16) 94.7332 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.3269 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.7543 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.318 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.3267 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.7547 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.3179 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.0737 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.3027 -DE/DX = 0.0 ! ! A21 A(2,9,12) 113.6871 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3748 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9393 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1683 -DE/DX = 0.0 ! ! A25 A(9,10,20) 100.0266 -DE/DX = 0.0 ! ! A26 A(1,12,9) 113.6865 -DE/DX = 0.0 ! ! A27 A(1,12,13) 107.3024 -DE/DX = 0.0 ! ! A28 A(1,12,14) 110.0742 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.1685 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.9396 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.3747 -DE/DX = 0.0 ! ! A32 A(16,15,19) 109.0777 -DE/DX = 0.0 ! ! A33 A(16,15,22) 136.102 -DE/DX = 0.0 ! ! A34 A(19,15,22) 114.8151 -DE/DX = 0.0 ! ! A35 A(2,16,15) 100.4561 -DE/DX = 0.0 ! ! A36 A(2,16,17) 107.5408 -DE/DX = 0.0 ! ! A37 A(2,16,20) 88.1456 -DE/DX = 0.0 ! ! A38 A(15,16,17) 107.0589 -DE/DX = 0.0 ! ! A39 A(15,16,20) 120.714 -DE/DX = 0.0 ! ! A40 A(17,16,20) 125.9651 -DE/DX = 0.0 ! ! A41 A(1,17,16) 107.5428 -DE/DX = 0.0 ! ! A42 A(1,17,18) 100.4494 -DE/DX = 0.0 ! ! A43 A(1,17,21) 88.1475 -DE/DX = 0.0 ! ! A44 A(16,17,18) 107.0594 -DE/DX = 0.0 ! ! A45 A(16,17,21) 125.9652 -DE/DX = 0.0 ! ! A46 A(18,17,21) 120.7144 -DE/DX = 0.0 ! ! A47 A(17,18,19) 109.0778 -DE/DX = 0.0 ! ! A48 A(17,18,23) 136.1012 -DE/DX = 0.0 ! ! A49 A(19,18,23) 114.8158 -DE/DX = 0.0 ! ! A50 A(15,19,18) 107.7185 -DE/DX = 0.0 ! ! A51 A(10,20,16) 105.1505 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.5572 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 1.5843 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 32.8319 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -156.0266 -DE/DX = 0.0 ! ! D5 D(17,1,4,3) -66.2756 -DE/DX = 0.0 ! ! D6 D(17,1,4,8) 104.8659 -DE/DX = 0.0 ! ! D7 D(4,1,12,9) -31.4145 -DE/DX = 0.0 ! ! D8 D(4,1,12,13) 89.3963 -DE/DX = 0.0 ! ! D9 D(4,1,12,14) -155.2494 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) 170.1187 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -69.0705 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 46.2838 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 68.491 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -170.6982 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -55.3438 -DE/DX = 0.0 ! ! D16 D(4,1,17,16) 57.6834 -DE/DX = 0.0 ! ! D17 D(4,1,17,18) -54.1039 -DE/DX = 0.0 ! ! D18 D(4,1,17,21) -175.013 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 179.3744 -DE/DX = 0.0 ! ! D20 D(5,1,17,18) 67.5871 -DE/DX = 0.0 ! ! D21 D(5,1,17,21) -53.3221 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -63.3309 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) -175.1182 -DE/DX = 0.0 ! ! D24 D(12,1,17,21) 63.9726 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 169.5578 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) -1.5835 -DE/DX = 0.0 ! ! D27 D(9,2,3,4) -32.8305 -DE/DX = 0.0 ! ! D28 D(9,2,3,7) 156.0282 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 66.2772 -DE/DX = 0.0 ! ! D30 D(16,2,3,7) -104.8641 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) 155.2387 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) -89.4069 -DE/DX = 0.0 ! ! D33 D(3,2,9,12) 31.4041 -DE/DX = 0.0 ! ! D34 D(6,2,9,10) -46.2936 -DE/DX = 0.0 ! ! D35 D(6,2,9,11) 69.0609 -DE/DX = 0.0 ! ! D36 D(6,2,9,12) -170.1281 -DE/DX = 0.0 ! ! D37 D(16,2,9,10) 55.3346 -DE/DX = 0.0 ! ! D38 D(16,2,9,11) 170.6891 -DE/DX = 0.0 ! ! D39 D(16,2,9,12) -68.5 -DE/DX = 0.0 ! ! D40 D(3,2,16,15) 54.091 -DE/DX = 0.0 ! ! D41 D(3,2,16,17) -57.6978 -DE/DX = 0.0 ! ! D42 D(3,2,16,20) 174.9999 -DE/DX = 0.0 ! ! D43 D(6,2,16,15) -67.5995 -DE/DX = 0.0 ! ! D44 D(6,2,16,17) -179.3883 -DE/DX = 0.0 ! ! D45 D(6,2,16,20) 53.3094 -DE/DX = 0.0 ! ! D46 D(9,2,16,15) 175.1063 -DE/DX = 0.0 ! ! D47 D(9,2,16,17) 63.3175 -DE/DX = 0.0 ! ! D48 D(9,2,16,20) -63.9848 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) 0.0015 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -171.18 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 171.1828 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) 0.0013 -DE/DX = 0.0 ! ! D53 D(2,9,10,20) -33.9722 -DE/DX = 0.0 ! ! D54 D(11,9,10,20) -149.9116 -DE/DX = 0.0 ! ! D55 D(12,9,10,20) 92.0123 -DE/DX = 0.0 ! ! D56 D(2,9,12,1) 0.0069 -DE/DX = 0.0 ! ! D57 D(2,9,12,13) -119.751 -DE/DX = 0.0 ! ! D58 D(2,9,12,14) 123.9148 -DE/DX = 0.0 ! ! D59 D(10,9,12,1) -123.9006 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.3415 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0073 -DE/DX = 0.0 ! ! D62 D(11,9,12,1) 119.7653 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0074 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.3268 -DE/DX = 0.0 ! ! D65 D(9,10,20,16) -20.1448 -DE/DX = 0.0 ! ! D66 D(19,15,16,2) -111.6266 -DE/DX = 0.0 ! ! D67 D(19,15,16,17) 0.5342 -DE/DX = 0.0 ! ! D68 D(19,15,16,20) 154.2812 -DE/DX = 0.0 ! ! D69 D(22,15,16,2) 69.2851 -DE/DX = 0.0 ! ! D70 D(22,15,16,17) -178.5542 -DE/DX = 0.0 ! ! D71 D(22,15,16,20) -24.8071 -DE/DX = 0.0 ! ! D72 D(16,15,19,18) -0.8677 -DE/DX = 0.0 ! ! D73 D(22,15,19,18) 178.4359 -DE/DX = 0.0 ! ! D74 D(2,16,17,1) 0.0082 -DE/DX = 0.0 ! ! D75 D(2,16,17,18) 107.2241 -DE/DX = 0.0 ! ! D76 D(2,16,17,21) -100.7983 -DE/DX = 0.0 ! ! D77 D(15,16,17,1) -107.2142 -DE/DX = 0.0 ! ! D78 D(15,16,17,18) 0.0017 -DE/DX = 0.0 ! ! D79 D(15,16,17,21) 151.9793 -DE/DX = 0.0 ! ! D80 D(20,16,17,1) 100.8106 -DE/DX = 0.0 ! ! D81 D(20,16,17,18) -151.9735 -DE/DX = 0.0 ! ! D82 D(20,16,17,21) 0.0041 -DE/DX = 0.0 ! ! D83 D(15,16,20,10) 139.8048 -DE/DX = 0.0 ! ! D84 D(17,16,20,10) -71.6932 -DE/DX = 0.0 ! ! D85 D(1,17,18,19) 111.6234 -DE/DX = 0.0 ! ! D86 D(1,17,18,23) -69.2883 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) -0.5371 -DE/DX = 0.0 ! ! D88 D(16,17,18,23) 178.5512 -DE/DX = 0.0 ! ! D89 D(21,17,18,19) -154.2862 -DE/DX = 0.0 ! ! D90 D(21,17,18,23) 24.8021 -DE/DX = 0.0 ! ! D91 D(17,18,19,15) 0.8688 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 1 10:21:12 2013.