Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567528/Gau-3367.inp" -scrdir="/scratch/webmo-5066/567528/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3368. 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: EM64L-G09RevD.01 24-Apr-2013 28-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- #N M062X/cc-pVTZ OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- 8. Exo TState (C9H8O3) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 5 A5 6 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 3 A7 4 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 C 2 B11 3 A10 4 D9 0 C 12 B12 2 A11 3 D10 0 H 13 B13 12 A12 2 D11 0 C 13 B14 12 A13 14 D12 0 O 15 B15 13 A14 12 D13 0 O 15 B16 13 A15 12 D14 0 C 12 B17 13 A16 14 D15 0 O 18 B18 12 A17 13 D16 0 H 12 B19 13 A18 14 D17 0 Variables: B1 1.5085 B2 1.4037 B3 1.40135 B4 1.40345 B5 1.08461 B6 1.08491 B7 1.08491 B8 1.08464 B9 1.1025 B10 1.08985 B11 2.23947 B12 1.39981 B13 1.08015 B14 1.48166 B15 1.20135 B16 1.40252 B17 1.48117 B18 1.20135 B19 1.08034 A1 106.59401 A2 108.96289 A3 108.97346 A4 124.94712 A5 125.25301 A6 125.25252 A7 124.93525 A8 107.65302 A9 116.84247 A10 96.95647 A11 101.85341 A12 126.81396 A13 107.34936 A14 130.55402 A15 107.90319 A16 107.32972 A17 130.51834 A18 126.7221 D1 18.45458 D2 -0.05448 D3 -173.99462 D4 13.1659 D5 -168.77011 D6 173.90546 D7 84.61611 D8 -154.98416 D9 -75.06611 D10 68.97853 D11 -105.07425 D12 -150.55707 D13 176.37628 D14 -4.274 D15 150.46035 D16 -176.26366 D17 0.31455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 estimate D2E/DX2 ! ! R2 R(1,5) 1.5083 estimate D2E/DX2 ! ! R3 R(1,10) 1.1025 estimate D2E/DX2 ! ! R4 R(1,11) 1.0898 estimate D2E/DX2 ! ! R5 R(2,3) 1.4037 estimate D2E/DX2 ! ! R6 R(2,9) 1.0846 estimate D2E/DX2 ! ! R7 R(2,12) 2.2395 estimate D2E/DX2 ! ! R8 R(3,4) 1.4014 estimate D2E/DX2 ! ! R9 R(3,8) 1.0849 estimate D2E/DX2 ! ! R10 R(4,5) 1.4034 estimate D2E/DX2 ! ! R11 R(4,7) 1.0849 estimate D2E/DX2 ! ! R12 R(5,6) 1.0846 estimate D2E/DX2 ! ! R13 R(5,13) 2.2461 estimate D2E/DX2 ! ! R14 R(12,13) 1.3998 estimate D2E/DX2 ! ! R15 R(12,18) 1.4812 estimate D2E/DX2 ! ! R16 R(12,20) 1.0803 estimate D2E/DX2 ! ! R17 R(13,14) 1.0801 estimate D2E/DX2 ! ! R18 R(13,15) 1.4817 estimate D2E/DX2 ! ! R19 R(15,16) 1.2013 estimate D2E/DX2 ! ! R20 R(15,17) 1.4025 estimate D2E/DX2 ! ! R21 R(17,18) 1.4023 estimate D2E/DX2 ! ! R22 R(18,19) 1.2013 estimate D2E/DX2 ! ! A1 A(2,1,5) 100.1665 estimate D2E/DX2 ! ! A2 A(2,1,10) 107.653 estimate D2E/DX2 ! ! A3 A(2,1,11) 116.8425 estimate D2E/DX2 ! ! A4 A(5,1,10) 107.6694 estimate D2E/DX2 ! ! A5 A(5,1,11) 116.8457 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.0565 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.594 estimate D2E/DX2 ! ! A8 A(1,2,9) 123.4422 estimate D2E/DX2 ! ! A9 A(1,2,12) 91.3654 estimate D2E/DX2 ! ! A10 A(3,2,9) 124.9353 estimate D2E/DX2 ! ! A11 A(3,2,12) 96.9565 estimate D2E/DX2 ! ! A12 A(9,2,12) 102.8646 estimate D2E/DX2 ! ! A13 A(2,3,4) 108.9629 estimate D2E/DX2 ! ! A14 A(2,3,8) 125.2525 estimate D2E/DX2 ! ! A15 A(4,3,8) 125.3527 estimate D2E/DX2 ! ! A16 A(3,4,5) 108.9735 estimate D2E/DX2 ! ! A17 A(3,4,7) 125.3493 estimate D2E/DX2 ! ! A18 A(5,4,7) 125.253 estimate D2E/DX2 ! ! A19 A(1,5,4) 106.6151 estimate D2E/DX2 ! ! A20 A(1,5,6) 123.4792 estimate D2E/DX2 ! ! A21 A(1,5,13) 91.1877 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.9471 estimate D2E/DX2 ! ! A23 A(4,5,13) 96.8837 estimate D2E/DX2 ! ! A24 A(6,5,13) 102.9337 estimate D2E/DX2 ! ! A25 A(2,12,13) 101.8534 estimate D2E/DX2 ! ! A26 A(2,12,18) 99.915 estimate D2E/DX2 ! ! A27 A(2,12,20) 94.896 estimate D2E/DX2 ! ! A28 A(13,12,18) 107.3297 estimate D2E/DX2 ! ! A29 A(13,12,20) 126.7221 estimate D2E/DX2 ! ! A30 A(18,12,20) 119.0461 estimate D2E/DX2 ! ! A31 A(5,13,12) 101.6604 estimate D2E/DX2 ! ! A32 A(5,13,14) 94.7093 estimate D2E/DX2 ! ! A33 A(5,13,15) 99.9363 estimate D2E/DX2 ! ! A34 A(12,13,14) 126.814 estimate D2E/DX2 ! ! A35 A(12,13,15) 107.3494 estimate D2E/DX2 ! ! A36 A(14,13,15) 119.1293 estimate D2E/DX2 ! ! A37 A(13,15,16) 130.554 estimate D2E/DX2 ! ! A38 A(13,15,17) 107.9032 estimate D2E/DX2 ! ! A39 A(16,15,17) 121.5397 estimate D2E/DX2 ! ! A40 A(15,17,18) 108.9577 estimate D2E/DX2 ! ! A41 A(12,18,17) 107.9409 estimate D2E/DX2 ! ! A42 A(12,18,19) 130.5183 estimate D2E/DX2 ! ! A43 A(17,18,19) 121.5371 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -27.7592 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 176.3315 estimate D2E/DX2 ! ! D3 D(5,1,2,12) 69.9137 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 84.6161 estimate D2E/DX2 ! ! D5 D(10,1,2,9) -71.2932 estimate D2E/DX2 ! ! D6 D(10,1,2,12) -177.711 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -154.9842 estimate D2E/DX2 ! ! D8 D(11,1,2,9) 49.1066 estimate D2E/DX2 ! ! D9 D(11,1,2,12) -57.3113 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 27.731 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -176.1996 estimate D2E/DX2 ! ! D12 D(2,1,5,13) -69.8132 estimate D2E/DX2 ! ! D13 D(10,1,5,4) -84.6317 estimate D2E/DX2 ! ! D14 D(10,1,5,6) 71.4377 estimate D2E/DX2 ! ! D15 D(10,1,5,13) 177.8242 estimate D2E/DX2 ! ! D16 D(11,1,5,4) 154.9538 estimate D2E/DX2 ! ! D17 D(11,1,5,6) -48.9768 estimate D2E/DX2 ! ! D18 D(11,1,5,13) 57.4097 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 18.4546 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -168.7701 estimate D2E/DX2 ! ! D21 D(9,2,3,4) 173.9055 estimate D2E/DX2 ! ! D22 D(9,2,3,8) -13.3192 estimate D2E/DX2 ! ! D23 D(12,2,3,4) -75.0661 estimate D2E/DX2 ! ! D24 D(12,2,3,8) 97.7092 estimate D2E/DX2 ! ! D25 D(1,2,12,13) -37.9211 estimate D2E/DX2 ! ! D26 D(1,2,12,18) 72.3011 estimate D2E/DX2 ! ! D27 D(1,2,12,20) -167.0582 estimate D2E/DX2 ! ! D28 D(3,2,12,13) 68.9785 estimate D2E/DX2 ! ! D29 D(3,2,12,18) 179.2007 estimate D2E/DX2 ! ! D30 D(3,2,12,20) -60.1586 estimate D2E/DX2 ! ! D31 D(9,2,12,13) -162.7334 estimate D2E/DX2 ! ! D32 D(9,2,12,18) -52.5111 estimate D2E/DX2 ! ! D33 D(9,2,12,20) 68.1295 estimate D2E/DX2 ! ! D34 D(2,3,4,5) -0.0545 estimate D2E/DX2 ! ! D35 D(2,3,4,7) 172.7764 estimate D2E/DX2 ! ! D36 D(8,3,4,5) -172.8208 estimate D2E/DX2 ! ! D37 D(8,3,4,7) 0.0101 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -18.3729 estimate D2E/DX2 ! ! D39 D(3,4,5,6) -173.9946 estimate D2E/DX2 ! ! D40 D(3,4,5,13) 74.9414 estimate D2E/DX2 ! ! D41 D(7,4,5,1) 168.7876 estimate D2E/DX2 ! ! D42 D(7,4,5,6) 13.1659 estimate D2E/DX2 ! ! D43 D(7,4,5,13) -97.8981 estimate D2E/DX2 ! ! D44 D(1,5,13,12) 38.0352 estimate D2E/DX2 ! ! D45 D(1,5,13,14) 167.1531 estimate D2E/DX2 ! ! D46 D(1,5,13,15) -72.1631 estimate D2E/DX2 ! ! D47 D(4,5,13,12) -68.8575 estimate D2E/DX2 ! ! D48 D(4,5,13,14) 60.2604 estimate D2E/DX2 ! ! D49 D(4,5,13,15) -179.0558 estimate D2E/DX2 ! ! D50 D(6,5,13,12) 162.8466 estimate D2E/DX2 ! ! D51 D(6,5,13,14) -68.0355 estimate D2E/DX2 ! ! D52 D(6,5,13,15) 52.6483 estimate D2E/DX2 ! ! D53 D(2,12,13,5) -0.0532 estimate D2E/DX2 ! ! D54 D(2,12,13,14) -105.0742 estimate D2E/DX2 ! ! D55 D(2,12,13,15) 104.3687 estimate D2E/DX2 ! ! D56 D(18,12,13,5) -104.5186 estimate D2E/DX2 ! ! D57 D(18,12,13,14) 150.4604 estimate D2E/DX2 ! ! D58 D(18,12,13,15) -0.0967 estimate D2E/DX2 ! ! D59 D(20,12,13,5) 105.3356 estimate D2E/DX2 ! ! D60 D(20,12,13,14) 0.3145 estimate D2E/DX2 ! ! D61 D(20,12,13,15) -150.2425 estimate D2E/DX2 ! ! D62 D(2,12,18,17) -101.4045 estimate D2E/DX2 ! ! D63 D(2,12,18,19) 77.8946 estimate D2E/DX2 ! ! D64 D(13,12,18,17) 4.4372 estimate D2E/DX2 ! ! D65 D(13,12,18,19) -176.2637 estimate D2E/DX2 ! ! D66 D(20,12,18,17) 157.2817 estimate D2E/DX2 ! ! D67 D(20,12,18,19) -23.4192 estimate D2E/DX2 ! ! D68 D(5,13,15,16) -77.9775 estimate D2E/DX2 ! ! D69 D(5,13,15,17) 101.3722 estimate D2E/DX2 ! ! D70 D(12,13,15,16) 176.3763 estimate D2E/DX2 ! ! D71 D(12,13,15,17) -4.274 estimate D2E/DX2 ! ! D72 D(14,13,15,16) 23.1528 estimate D2E/DX2 ! ! D73 D(14,13,15,17) -157.4975 estimate D2E/DX2 ! ! D74 D(13,15,17,18) 7.1366 estimate D2E/DX2 ! ! D75 D(16,15,17,18) -173.4431 estimate D2E/DX2 ! ! D76 D(15,17,18,12) -7.199 estimate D2E/DX2 ! ! D77 D(15,17,18,19) 173.4261 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 120. 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.508496 3 6 0 1.345235 0.000000 1.909375 4 6 0 2.140672 0.419527 0.834638 5 6 0 1.313733 0.691458 -0.266223 6 1 0 1.665950 0.944599 -1.260324 7 1 0 3.205278 0.622683 0.883436 8 1 0 1.697173 -0.172537 2.921013 9 1 0 -0.826235 -0.369432 2.106235 10 1 0 0.098575 -1.045949 -0.334335 11 1 0 -0.881197 0.411206 -0.492109 12 6 0 -0.298924 2.218791 1.561861 13 6 0 0.493667 2.641606 0.488312 14 1 0 1.457173 3.126352 0.546623 15 6 0 -0.419485 2.983692 -0.627233 16 8 0 -0.188137 3.440923 -1.713814 17 8 0 -1.725691 2.664400 -0.228570 18 6 0 -1.711915 2.296361 1.124493 19 8 0 -2.728814 2.090024 1.729950 20 1 0 -0.068982 2.317557 2.612811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508496 0.000000 3 C 2.335673 1.403695 0.000000 4 C 2.335615 2.283104 1.401351 0.000000 5 C 1.508272 2.313793 2.283054 1.403449 0.000000 6 H 2.292613 3.366604 3.322968 2.211318 1.084608 7 H 3.382603 3.324491 2.213605 1.084915 2.214585 8 H 3.382673 2.214806 1.084915 2.213638 3.324453 9 H 2.292459 1.084636 2.211451 3.322943 3.366528 10 H 1.102500 2.121263 2.771716 2.772053 2.121281 11 H 1.089848 2.224414 3.300487 3.300306 2.224249 12 C 2.729798 2.239473 2.783354 3.117344 2.876683 13 C 2.731343 2.874468 3.118120 2.787508 2.246088 14 H 3.492310 3.580870 3.412287 2.806604 2.570993 15 C 3.077630 3.693200 4.295467 3.907226 2.896328 16 O 3.848701 4.717905 5.226727 4.587678 3.451187 17 O 3.182653 3.618623 4.593519 4.595501 3.623813 18 C 3.077078 2.889876 3.903265 4.295224 3.696533 19 O 3.848033 3.444368 4.582387 5.225327 4.720475 20 H 3.493223 2.568139 2.804621 3.412768 3.583984 6 7 8 9 10 6 H 0.000000 7 H 2.658734 0.000000 8 H 4.328111 2.656779 0.000000 9 H 4.389918 4.328120 2.658988 0.000000 10 H 2.697481 3.730805 3.730369 2.696169 0.000000 11 H 2.713415 4.316958 4.317192 2.713633 1.762993 12 C 3.667291 3.909892 3.398551 2.696906 3.796327 13 C 2.704035 3.403676 3.909714 3.664173 3.798804 14 H 2.840544 3.072080 4.071609 4.457224 4.475486 15 C 2.984585 4.582073 5.199238 4.345196 4.073351 16 O 3.142439 5.118930 6.171961 5.433115 4.702891 17 O 3.940236 5.451570 5.448309 3.932489 4.135918 18 C 4.350240 5.199816 4.576551 2.975684 4.071497 19 O 5.437618 6.171153 5.111475 3.132144 4.699971 20 H 4.460513 4.072360 3.068364 2.837245 4.475145 11 12 13 14 15 11 H 0.000000 12 C 2.797356 0.000000 13 C 2.797528 1.399814 0.000000 14 H 3.730812 2.222218 1.080150 0.000000 15 C 2.617083 2.322012 1.481658 2.218138 0.000000 16 O 3.339473 3.497988 2.439902 2.813463 1.201349 17 O 2.420642 2.332354 2.332378 3.308315 1.402517 18 C 2.618646 1.481165 2.321317 3.326550 2.282837 19 O 3.342105 2.439098 3.497183 4.471770 3.418765 20 H 3.732880 1.080335 2.221504 2.693034 3.326330 16 17 18 19 20 16 O 0.000000 17 O 2.274425 0.000000 18 C 3.418758 1.402292 0.000000 19 O 4.487702 2.274195 1.201348 0.000000 20 H 4.471670 3.307330 2.216927 2.811747 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 1.059755 -0.001538 1.333560 2 6 0 1.442857 1.155964 0.445313 3 6 0 2.484371 0.701374 -0.378676 4 6 0 2.486419 -0.699975 -0.378724 5 6 0 1.447271 -1.157825 0.446026 6 1 0 1.271497 -2.196207 0.705333 7 1 0 3.106578 -1.326736 -1.010874 8 1 0 3.102558 1.330040 -1.010866 9 1 0 1.264644 2.193706 0.705633 10 1 0 1.743428 0.000195 2.198485 11 1 0 0.044133 -0.003366 1.728880 12 6 0 -0.236737 0.699913 -0.964020 13 6 0 -0.238575 -0.699899 -0.965759 14 1 0 0.124998 -1.346648 -1.750777 15 6 0 -1.388609 -1.141239 -0.142381 16 8 0 -1.808834 -2.243393 0.085447 17 8 0 -1.986204 0.000636 0.410843 18 6 0 -1.386741 1.141597 -0.141672 19 8 0 -1.805290 2.244307 0.086545 20 1 0 0.124718 1.346386 -1.750498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4980783 0.9635643 0.7048814 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 698.2815290157 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.92D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.358140839 A.U. after 15 cycles NFock= 15 Conv=0.99D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68856 -19.63495 -19.63490 -10.69329 -10.69326 Alpha occ. eigenvalues -- -10.59363 -10.59359 -10.58805 -10.58727 -10.57428 Alpha occ. eigenvalues -- -10.57376 -10.57352 -1.25931 -1.19374 -1.15092 Alpha occ. eigenvalues -- -1.00792 -0.92607 -0.83582 -0.83408 -0.78319 Alpha occ. eigenvalues -- -0.70868 -0.67642 -0.65988 -0.63948 -0.62588 Alpha occ. eigenvalues -- -0.59679 -0.58219 -0.55165 -0.53117 -0.52235 Alpha occ. eigenvalues -- -0.51127 -0.48806 -0.48500 -0.47998 -0.47219 Alpha occ. eigenvalues -- -0.46633 -0.44861 -0.42065 -0.39692 -0.38556 Alpha occ. eigenvalues -- -0.36126 -0.32747 -0.31849 Alpha virt. eigenvalues -- -0.05164 -0.02425 0.05304 0.05499 0.07596 Alpha virt. eigenvalues -- 0.08581 0.08808 0.10159 0.10810 0.11218 Alpha virt. eigenvalues -- 0.11289 0.12115 0.14774 0.18438 0.19545 Alpha virt. eigenvalues -- 0.19703 0.20590 0.21427 0.21932 0.22686 Alpha virt. eigenvalues -- 0.27142 0.28241 0.28426 0.29540 0.29570 Alpha virt. eigenvalues -- 0.30253 0.33234 0.33957 0.34929 0.35432 Alpha virt. eigenvalues -- 0.35785 0.37272 0.38544 0.40058 0.40446 Alpha virt. eigenvalues -- 0.40740 0.42088 0.43049 0.43501 0.44495 Alpha virt. eigenvalues -- 0.44760 0.45449 0.46629 0.47398 0.47419 Alpha virt. eigenvalues -- 0.48749 0.48952 0.49168 0.50632 0.52464 Alpha virt. eigenvalues -- 0.52557 0.53760 0.54187 0.55237 0.56775 Alpha virt. eigenvalues -- 0.57623 0.57930 0.60334 0.61442 0.61723 Alpha virt. eigenvalues -- 0.63563 0.64162 0.65857 0.69203 0.69620 Alpha virt. eigenvalues -- 0.70262 0.70609 0.71070 0.71943 0.75412 Alpha virt. eigenvalues -- 0.77453 0.78442 0.78966 0.81598 0.83106 Alpha virt. eigenvalues -- 0.84059 0.84879 0.86860 0.87288 0.89551 Alpha virt. eigenvalues -- 0.91467 0.91976 0.92092 0.94475 0.95955 Alpha virt. eigenvalues -- 0.97173 0.98425 1.00999 1.01489 1.02406 Alpha virt. eigenvalues -- 1.03398 1.04763 1.05627 1.07040 1.08171 Alpha virt. eigenvalues -- 1.09034 1.09649 1.10444 1.10637 1.12187 Alpha virt. eigenvalues -- 1.12342 1.14117 1.15825 1.16016 1.17166 Alpha virt. eigenvalues -- 1.17829 1.19145 1.20576 1.20684 1.22888 Alpha virt. eigenvalues -- 1.24164 1.24340 1.27025 1.27566 1.27715 Alpha virt. eigenvalues -- 1.28409 1.30583 1.31405 1.33026 1.33816 Alpha virt. eigenvalues -- 1.35500 1.36611 1.37467 1.38048 1.38536 Alpha virt. eigenvalues -- 1.41996 1.42479 1.44068 1.44987 1.46060 Alpha virt. eigenvalues -- 1.49221 1.50863 1.52387 1.54405 1.55451 Alpha virt. eigenvalues -- 1.56260 1.59234 1.60591 1.61570 1.62205 Alpha virt. eigenvalues -- 1.66952 1.67795 1.68538 1.70582 1.71652 Alpha virt. eigenvalues -- 1.72996 1.76055 1.76357 1.78912 1.82175 Alpha virt. eigenvalues -- 1.85981 1.86495 1.93359 1.95037 2.02248 Alpha virt. eigenvalues -- 2.04762 2.06141 2.08310 2.10129 2.11411 Alpha virt. eigenvalues -- 2.15838 2.16700 2.18514 2.19199 2.19595 Alpha virt. eigenvalues -- 2.22385 2.23196 2.25421 2.26297 2.27280 Alpha virt. eigenvalues -- 2.31262 2.31836 2.33630 2.37047 2.37110 Alpha virt. eigenvalues -- 2.38063 2.40649 2.44161 2.44399 2.45667 Alpha virt. eigenvalues -- 2.47156 2.49299 2.51763 2.52685 2.53952 Alpha virt. eigenvalues -- 2.55044 2.55589 2.56714 2.59532 2.60406 Alpha virt. eigenvalues -- 2.60851 2.61973 2.64490 2.65941 2.66584 Alpha virt. eigenvalues -- 2.67530 2.70180 2.71799 2.73334 2.73962 Alpha virt. eigenvalues -- 2.74847 2.76809 2.78765 2.79368 2.80832 Alpha virt. eigenvalues -- 2.82260 2.85031 2.85856 2.87761 2.87857 Alpha virt. eigenvalues -- 2.89281 2.89759 2.91564 2.92427 2.92953 Alpha virt. eigenvalues -- 2.93495 2.95121 2.96320 2.96893 2.99335 Alpha virt. eigenvalues -- 3.00475 3.00888 3.02916 3.04845 3.05432 Alpha virt. eigenvalues -- 3.05584 3.06425 3.07822 3.08477 3.09226 Alpha virt. eigenvalues -- 3.10412 3.11820 3.12977 3.13740 3.14687 Alpha virt. eigenvalues -- 3.15557 3.17797 3.18463 3.20663 3.20966 Alpha virt. eigenvalues -- 3.21061 3.23278 3.24322 3.24448 3.25731 Alpha virt. eigenvalues -- 3.26991 3.28159 3.30351 3.30911 3.32639 Alpha virt. eigenvalues -- 3.33045 3.35131 3.35878 3.36304 3.36732 Alpha virt. eigenvalues -- 3.37644 3.39115 3.39475 3.41689 3.43079 Alpha virt. eigenvalues -- 3.44026 3.44742 3.46510 3.47070 3.47375 Alpha virt. eigenvalues -- 3.49955 3.51782 3.52876 3.54791 3.55311 Alpha virt. eigenvalues -- 3.58267 3.59504 3.61620 3.61951 3.62739 Alpha virt. eigenvalues -- 3.64050 3.64850 3.65074 3.65522 3.72098 Alpha virt. eigenvalues -- 3.72609 3.73680 3.75199 3.77736 3.78709 Alpha virt. eigenvalues -- 3.78870 3.80491 3.83317 3.84184 3.85020 Alpha virt. eigenvalues -- 3.86145 3.86905 3.88017 3.90434 3.91442 Alpha virt. eigenvalues -- 3.93459 3.94924 3.95067 3.98067 3.98921 Alpha virt. eigenvalues -- 3.99470 4.00254 4.00482 4.04790 4.05730 Alpha virt. eigenvalues -- 4.07609 4.09236 4.09458 4.11449 4.11828 Alpha virt. eigenvalues -- 4.12874 4.13374 4.14832 4.16533 4.18665 Alpha virt. eigenvalues -- 4.18954 4.19203 4.20993 4.23644 4.24867 Alpha virt. eigenvalues -- 4.25665 4.26901 4.27436 4.29418 4.31038 Alpha virt. eigenvalues -- 4.32821 4.34430 4.35287 4.37228 4.39056 Alpha virt. eigenvalues -- 4.43616 4.43817 4.45618 4.47997 4.49894 Alpha virt. eigenvalues -- 4.50067 4.55650 4.55751 4.57148 4.60915 Alpha virt. eigenvalues -- 4.62207 4.65920 4.65999 4.71068 4.71622 Alpha virt. eigenvalues -- 4.75022 4.76319 4.79910 4.80833 4.88477 Alpha virt. eigenvalues -- 4.90132 4.91103 4.92518 4.97807 4.99592 Alpha virt. eigenvalues -- 4.99982 5.02385 5.05011 5.07455 5.09707 Alpha virt. eigenvalues -- 5.11063 5.12861 5.14018 5.15364 5.17795 Alpha virt. eigenvalues -- 5.19479 5.19589 5.21187 5.25874 5.27530 Alpha virt. eigenvalues -- 5.31366 5.32548 5.33424 5.39256 5.40157 Alpha virt. eigenvalues -- 5.42549 5.46112 5.51677 5.51712 5.57262 Alpha virt. eigenvalues -- 5.59312 5.61609 5.67313 5.67867 5.69434 Alpha virt. eigenvalues -- 5.70457 5.76378 5.80114 5.83700 5.93703 Alpha virt. eigenvalues -- 5.96181 6.00299 6.01956 6.05356 6.17527 Alpha virt. eigenvalues -- 6.21155 6.24281 6.25249 6.28604 6.36669 Alpha virt. eigenvalues -- 6.36946 6.41302 6.42800 6.53676 6.65619 Alpha virt. eigenvalues -- 6.69680 6.75702 6.80082 6.82365 6.85791 Alpha virt. eigenvalues -- 6.92408 7.01891 7.02204 7.07804 7.16286 Alpha virt. eigenvalues -- 7.24959 7.32715 9.10525 10.22209 10.26581 Alpha virt. eigenvalues -- 11.15223 11.52103 11.91194 12.63155 13.06219 Alpha virt. eigenvalues -- 13.14416 13.17854 13.64293 13.98994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102208 0.325970 -0.075037 -0.075078 0.326055 -0.030316 2 C 0.325970 5.215173 0.441758 -0.084828 -0.137074 0.007322 3 C -0.075037 0.441758 5.088342 0.488123 -0.084729 0.004396 4 C -0.075078 -0.084828 0.488123 5.087439 0.441987 -0.034152 5 C 0.326055 -0.137074 -0.084729 0.441987 5.214212 0.392053 6 H -0.030316 0.007322 0.004396 -0.034152 0.392053 0.477693 7 H 0.005417 0.006537 -0.041670 0.414816 -0.039807 -0.002385 8 H 0.005411 -0.039764 0.414813 -0.041653 0.006526 -0.000147 9 H -0.030271 0.391796 -0.034064 0.004378 0.007327 -0.000141 10 H 0.388387 -0.026071 -0.003794 -0.003773 -0.026104 -0.001164 11 H 0.424715 -0.033440 0.006633 0.006615 -0.033584 -0.000994 12 C -0.018053 0.102851 -0.014893 -0.032496 -0.037729 0.002392 13 C -0.017688 -0.038234 -0.032716 -0.014430 0.102319 -0.018502 14 H 0.001665 0.001441 0.001044 -0.007080 -0.011080 0.000728 15 C -0.003451 0.002203 0.001842 -0.001684 -0.001735 0.002551 16 O -0.001360 0.000109 0.000007 0.000043 -0.002609 0.004786 17 O -0.000214 -0.001896 -0.000294 -0.000292 -0.001873 0.000250 18 C -0.003432 -0.001858 -0.001665 0.001834 0.002181 -0.000111 19 O -0.001349 -0.002677 0.000041 0.000006 0.000107 0.000006 20 H 0.001704 -0.011298 -0.007185 0.001031 0.001442 -0.000121 7 8 9 10 11 12 1 C 0.005417 0.005411 -0.030271 0.388387 0.424715 -0.018053 2 C 0.006537 -0.039764 0.391796 -0.026071 -0.033440 0.102851 3 C -0.041670 0.414813 -0.034064 -0.003794 0.006633 -0.014893 4 C 0.414816 -0.041653 0.004378 -0.003773 0.006615 -0.032496 5 C -0.039807 0.006526 0.007327 -0.026104 -0.033584 -0.037729 6 H -0.002385 -0.000147 -0.000141 -0.001164 -0.000994 0.002392 7 H 0.505381 -0.002408 -0.000146 -0.000322 -0.000128 0.000014 8 H -0.002408 0.505188 -0.002376 -0.000321 -0.000127 0.000211 9 H -0.000146 -0.002376 0.477539 -0.001174 -0.000999 -0.018763 10 H -0.000322 -0.000321 -0.001174 0.500523 -0.023315 0.005521 11 H -0.000128 -0.000127 -0.000999 -0.023315 0.475997 -0.010274 12 C 0.000014 0.000211 -0.018763 0.005521 -0.010274 5.811044 13 C 0.000214 0.000017 0.002445 0.005503 -0.010396 0.122164 14 H 0.000539 -0.000024 -0.000122 -0.000030 -0.000141 -0.020373 15 C -0.000033 0.000023 -0.000116 -0.000222 0.001850 -0.041350 16 O 0.000004 0.000000 0.000006 -0.000086 0.000068 0.007851 17 O 0.000002 0.000002 0.000255 0.000094 0.006448 -0.122443 18 C 0.000023 -0.000031 0.002581 -0.000230 0.001856 0.245006 19 O 0.000000 0.000004 0.004899 -0.000086 0.000057 -0.094643 20 H -0.000024 0.000542 0.000738 -0.000029 -0.000143 0.357049 13 14 15 16 17 18 1 C -0.017688 0.001665 -0.003451 -0.001360 -0.000214 -0.003432 2 C -0.038234 0.001441 0.002203 0.000109 -0.001896 -0.001858 3 C -0.032716 0.001044 0.001842 0.000007 -0.000294 -0.001665 4 C -0.014430 -0.007080 -0.001684 0.000043 -0.000292 0.001834 5 C 0.102319 -0.011080 -0.001735 -0.002609 -0.001873 0.002181 6 H -0.018502 0.000728 0.002551 0.004786 0.000250 -0.000111 7 H 0.000214 0.000539 -0.000033 0.000004 0.000002 0.000023 8 H 0.000017 -0.000024 0.000023 0.000000 0.000002 -0.000031 9 H 0.002445 -0.000122 -0.000116 0.000006 0.000255 0.002581 10 H 0.005503 -0.000030 -0.000222 -0.000086 0.000094 -0.000230 11 H -0.010396 -0.000141 0.001850 0.000068 0.006448 0.001856 12 C 0.122164 -0.020373 -0.041350 0.007851 -0.122443 0.245006 13 C 5.811899 0.356769 0.245810 -0.094465 -0.122734 -0.041322 14 H 0.356769 0.472089 -0.012510 0.000091 0.002798 0.003852 15 C 0.245810 -0.012510 4.374892 0.777822 0.360397 -0.032960 16 O -0.094465 0.000091 0.777822 7.689546 -0.084032 0.000827 17 O -0.122734 0.002798 0.360397 -0.084032 7.882945 0.360794 18 C -0.041322 0.003852 -0.032960 0.000827 0.360794 4.375467 19 O 0.007889 -0.000072 0.000823 -0.000062 -0.084055 0.777850 20 H -0.020309 -0.002564 0.003824 -0.000071 0.002796 -0.012581 19 20 1 C -0.001349 0.001704 2 C -0.002677 -0.011298 3 C 0.000041 -0.007185 4 C 0.000006 0.001031 5 C 0.000107 0.001442 6 H 0.000006 -0.000121 7 H 0.000000 -0.000024 8 H 0.000004 0.000542 9 H 0.004899 0.000738 10 H -0.000086 -0.000029 11 H 0.000057 -0.000143 12 C -0.094643 0.357049 13 C 0.007889 -0.020309 14 H -0.000072 -0.002564 15 C 0.000823 0.003824 16 O -0.000062 -0.000071 17 O -0.084055 0.002796 18 C 0.777850 -0.012581 19 O 7.689709 0.000084 20 H 0.000084 0.471967 Mulliken charges: 1 1 C -0.325283 2 C -0.118019 3 C -0.150953 4 C -0.150805 5 C -0.117883 6 H 0.195856 7 H 0.153975 8 H 0.154114 9 H 0.196208 10 H 0.186695 11 H 0.189303 12 C -0.243088 13 C -0.244234 14 H 0.212978 15 C 0.322021 16 O -0.298476 17 O -0.198948 18 C 0.321920 19 O -0.298533 20 H 0.213150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050716 2 C 0.078190 3 C 0.003161 4 C 0.003169 5 C 0.077973 12 C -0.029938 13 C -0.031256 15 C 0.322021 16 O -0.298476 17 O -0.198948 18 C 0.321920 19 O -0.298533 Electronic spatial extent (au): = 1677.1047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7990 Y= 0.0015 Z= -1.4264 Tot= 5.9719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.1489 YY= -77.4704 ZZ= -63.9719 XY= -0.0133 XZ= 0.9761 YZ= -0.0126 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9519 YY= -5.2733 ZZ= 8.2252 XY= -0.0133 XZ= 0.9761 YZ= -0.0126 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8276 YYY= -0.0269 ZZZ= 2.9995 XYY= 28.1603 XXY= 0.0215 XXZ= -13.4386 XZZ= -1.4060 YZZ= 0.0081 YYZ= -3.2743 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1221.5974 YYYY= -762.9024 ZZZZ= -266.8174 XXXY= -0.1374 XXXZ= -24.8104 YYYX= -0.0658 YYYZ= -0.0534 ZZZX= -2.8422 ZZZY= -0.0086 XXYY= -352.4032 XXZZ= -235.0836 YYZZ= -152.4809 XXYZ= -0.0262 YYXZ= -2.8464 ZZXY= 0.0073 N-N= 6.982815290157D+02 E-N=-2.734078675184D+03 KE= 5.697633541383D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507785 0.004075381 0.001985908 2 6 0.005725414 -0.001986244 -0.001640036 3 6 -0.004704590 0.003191029 -0.004100229 4 6 -0.006282212 0.002305260 -0.001920686 5 6 0.001230586 -0.004259075 0.004436360 6 1 -0.001055142 0.000063732 0.002751938 7 1 -0.003509844 -0.000659284 -0.000338036 8 1 -0.001313227 0.000490460 -0.003300958 9 1 0.002021766 0.001654893 -0.001352637 10 1 0.000762148 0.003437786 0.001910624 11 1 0.002170214 -0.000128112 0.001549600 12 6 0.006894521 0.003450026 -0.006298978 13 6 -0.004359834 -0.002735834 0.008184572 14 1 -0.002739475 -0.002031936 -0.000675132 15 6 -0.003962642 0.002678673 -0.014930632 16 8 -0.004902645 -0.009746308 0.022604631 17 8 0.009027862 0.000648225 0.006896783 18 6 -0.015792981 -0.003395833 0.000242054 19 8 0.021156315 0.004140702 -0.012738070 20 1 -0.000874019 -0.001193543 -0.003267076 ------------------------------------------------------------------- Cartesian Forces: Max 0.022604631 RMS 0.006290528 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025094042 RMS 0.003955032 Search for a saddle point. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00864 0.01125 0.01149 0.01381 0.01657 Eigenvalues --- 0.02069 0.02073 0.02371 0.03005 0.03385 Eigenvalues --- 0.03505 0.03949 0.04047 0.04483 0.05118 Eigenvalues --- 0.05679 0.06404 0.06560 0.06856 0.06915 Eigenvalues --- 0.06982 0.07152 0.08045 0.09639 0.10144 Eigenvalues --- 0.10712 0.13360 0.13452 0.15696 0.15844 Eigenvalues --- 0.16427 0.21134 0.24998 0.24998 0.25945 Eigenvalues --- 0.27943 0.32245 0.33062 0.33407 0.34830 Eigenvalues --- 0.35407 0.35407 0.35440 0.35443 0.35937 Eigenvalues --- 0.35954 0.35976 0.38513 0.41061 0.43851 Eigenvalues --- 0.43951 0.45101 1.04148 1.04149 Eigenvectors required to have negative eigenvalues: D33 D51 D32 D31 D52 1 -0.20052 -0.20039 -0.19798 -0.19781 -0.19776 D50 D30 D48 D29 D49 1 -0.19737 -0.19605 -0.19603 -0.19351 -0.19340 RFO step: Lambda0=8.637877945D-03 Lambda=-4.56533132D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.008 Iteration 1 RMS(Cart)= 0.15891354 RMS(Int)= 0.08759698 Iteration 2 RMS(Cart)= 0.13131140 RMS(Int)= 0.01368182 Iteration 3 RMS(Cart)= 0.01248418 RMS(Int)= 0.01052611 Iteration 4 RMS(Cart)= 0.00013019 RMS(Int)= 0.01052575 Iteration 5 RMS(Cart)= 0.00000163 RMS(Int)= 0.01052575 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.01052575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85064 -0.00670 0.00000 0.01810 0.01792 2.86856 R2 2.85022 -0.00669 0.00000 -0.01835 -0.02053 2.82969 R3 2.08342 -0.00377 0.00000 -0.00009 -0.00009 2.08334 R4 2.05951 -0.00252 0.00000 -0.00006 -0.00006 2.05946 R5 2.65260 -0.00946 0.00000 -0.01512 -0.01229 2.64031 R6 2.04966 -0.00285 0.00000 -0.00006 -0.00006 2.04960 R7 4.23199 -0.00431 0.00000 0.02175 0.02167 4.25366 R8 2.64817 -0.00496 0.00000 -0.00010 0.00668 2.65485 R9 2.05019 -0.00357 0.00000 -0.00008 -0.00008 2.05011 R10 2.65213 -0.00946 0.00000 0.01476 0.01650 2.66864 R11 2.05019 -0.00357 0.00000 -0.00008 -0.00008 2.05011 R12 2.04961 -0.00285 0.00000 -0.00006 -0.00006 2.04955 R13 4.24449 -0.00440 0.00000 -0.02307 -0.02520 4.21929 R14 2.64527 -0.01418 0.00000 -0.00026 -0.01845 2.62682 R15 2.79900 -0.00375 0.00000 -0.00462 -0.00684 2.79216 R16 2.04154 -0.00348 0.00000 -0.00008 -0.00008 2.04146 R17 2.04119 -0.00340 0.00000 -0.00007 -0.00007 2.04111 R18 2.79993 -0.00420 0.00000 0.00446 -0.00079 2.79914 R19 2.27022 -0.02509 0.00000 -0.00019 -0.00019 2.27003 R20 2.65037 -0.01135 0.00000 0.00180 0.01127 2.66164 R21 2.64995 -0.01140 0.00000 -0.00220 0.00884 2.65879 R22 2.27022 -0.02503 0.00000 -0.00019 -0.00019 2.27003 A1 1.74823 0.00017 0.00000 -0.00003 -0.00463 1.74361 A2 1.87890 -0.00061 0.00000 0.00237 0.00948 1.88838 A3 2.03929 0.00009 0.00000 -0.00205 -0.00552 2.03377 A4 1.87919 -0.00060 0.00000 -0.00261 0.00305 1.88224 A5 2.03934 0.00008 0.00000 0.00221 0.00022 2.03956 A6 1.86849 0.00070 0.00000 0.00007 -0.00119 1.86730 A7 1.86042 0.00014 0.00000 0.00460 0.00696 1.86738 A8 2.15447 -0.00009 0.00000 -0.03419 -0.03553 2.11894 A9 1.59463 -0.00098 0.00000 0.05364 0.03127 1.62590 A10 2.18053 0.00050 0.00000 0.02899 0.03046 2.21099 A11 1.69221 -0.00106 0.00000 -0.06478 -0.06732 1.62489 A12 1.79533 0.00058 0.00000 0.01105 0.02814 1.82347 A13 1.90176 0.00023 0.00000 -0.03258 -0.04220 1.85956 A14 2.18607 -0.00028 0.00000 0.00921 0.01111 2.19718 A15 2.18782 0.00005 0.00000 0.00914 0.00825 2.19607 A16 1.90195 0.00022 0.00000 0.03248 0.02649 1.92844 A17 2.18776 0.00006 0.00000 -0.00916 -0.00962 2.17814 A18 2.18608 -0.00028 0.00000 -0.00926 -0.00957 2.17650 A19 1.86078 0.00014 0.00000 -0.00469 -0.00353 1.85725 A20 2.15512 -0.00009 0.00000 0.03427 0.03496 2.19008 A21 1.59153 -0.00097 0.00000 -0.05392 -0.07215 1.51937 A22 2.18074 0.00050 0.00000 -0.02879 -0.02797 2.15277 A23 1.69094 -0.00105 0.00000 0.06479 0.05499 1.74593 A24 1.79653 0.00057 0.00000 -0.01120 0.00826 1.80479 A25 1.77768 0.00072 0.00000 0.01991 -0.01750 1.76018 A26 1.74385 -0.00172 0.00000 -0.05208 -0.02595 1.71789 A27 1.65625 0.00006 0.00000 0.06761 0.07709 1.73334 A28 1.87326 -0.00069 0.00000 0.00953 0.00099 1.87424 A29 2.21172 0.00017 0.00000 -0.03260 -0.02609 2.18562 A30 2.07775 0.00092 0.00000 -0.00091 0.00208 2.07982 A31 1.77431 0.00072 0.00000 -0.02013 -0.05587 1.71844 A32 1.65299 0.00010 0.00000 -0.06782 -0.04870 1.60429 A33 1.74422 -0.00172 0.00000 0.05192 0.06750 1.81171 A34 2.21332 0.00015 0.00000 0.03300 0.03811 2.25143 A35 1.87360 -0.00067 0.00000 -0.00989 -0.01660 1.85700 A36 2.07920 0.00090 0.00000 0.00089 0.00248 2.08167 A37 2.27860 -0.00054 0.00000 -0.00437 -0.00165 2.27695 A38 1.88327 0.00134 0.00000 0.01028 -0.00824 1.87503 A39 2.12127 -0.00080 0.00000 -0.00435 0.00105 2.12232 A40 1.90167 -0.00108 0.00000 -0.00004 0.00040 1.90207 A41 1.88392 0.00117 0.00000 -0.01024 -0.02807 1.85585 A42 2.27797 -0.00047 0.00000 0.00430 0.00899 2.28697 A43 2.12122 -0.00070 0.00000 0.00427 0.00609 2.12731 D1 -0.48449 0.00143 0.00000 -0.05638 -0.05934 -0.54383 D2 3.07757 0.00004 0.00000 -0.06423 -0.07310 3.00447 D3 1.22022 0.00003 0.00000 -0.10750 -0.11971 1.10051 D4 1.47683 0.00064 0.00000 -0.05848 -0.05486 1.42197 D5 -1.24430 -0.00074 0.00000 -0.06634 -0.06862 -1.31292 D6 -3.10164 -0.00075 0.00000 -0.10961 -0.11523 3.06631 D7 -2.70498 0.00115 0.00000 -0.05792 -0.05278 -2.75776 D8 0.85707 -0.00024 0.00000 -0.06578 -0.06653 0.79054 D9 -1.00027 -0.00025 0.00000 -0.10904 -0.11315 -1.11342 D10 0.48400 -0.00143 0.00000 -0.05620 -0.05365 0.43035 D11 -3.07526 -0.00004 0.00000 -0.06353 -0.05454 -3.12980 D12 -1.21847 -0.00004 0.00000 -0.10726 -0.08948 -1.30795 D13 -1.47710 -0.00064 0.00000 -0.05795 -0.06312 -1.54022 D14 1.24682 0.00075 0.00000 -0.06527 -0.06401 1.18282 D15 3.10362 0.00075 0.00000 -0.10901 -0.09895 3.00467 D16 2.70445 -0.00114 0.00000 -0.05749 -0.06408 2.64037 D17 -0.85481 0.00025 0.00000 -0.06482 -0.06497 -0.91978 D18 1.00199 0.00024 0.00000 -0.10856 -0.09991 0.90208 D19 0.32209 -0.00092 0.00000 0.13411 0.13351 0.45561 D20 -2.94559 -0.00085 0.00000 0.01602 0.00853 -2.93706 D21 3.03522 0.00032 0.00000 0.12257 0.12743 -3.12053 D22 -0.23246 0.00038 0.00000 0.00448 0.00246 -0.23001 D23 -1.31015 0.00042 0.00000 0.09680 0.12067 -1.18948 D24 1.70535 0.00049 0.00000 -0.02128 -0.00431 1.70104 D25 -0.66185 -0.00005 0.00000 0.42135 0.41976 -0.24209 D26 1.26189 -0.00108 0.00000 0.42165 0.40946 1.67135 D27 -2.91572 -0.00046 0.00000 0.42730 0.42566 -2.49006 D28 1.20390 -0.00011 0.00000 0.42921 0.42543 1.62933 D29 3.12764 -0.00114 0.00000 0.42951 0.41512 -2.74042 D30 -1.04997 -0.00052 0.00000 0.43515 0.43132 -0.61864 D31 -2.84023 0.00022 0.00000 0.43912 0.44108 -2.39915 D32 -0.91649 -0.00081 0.00000 0.43942 0.43078 -0.48572 D33 1.18908 -0.00019 0.00000 0.44506 0.44698 1.63606 D34 -0.00095 0.00001 0.00000 -0.17072 -0.16923 -0.17019 D35 3.01552 0.00003 0.00000 -0.05274 -0.05941 2.95610 D36 -3.01629 -0.00003 0.00000 -0.05249 -0.04462 -3.06091 D37 0.00018 0.00000 0.00000 0.06549 0.06520 0.06538 D38 -0.32067 0.00091 0.00000 0.13403 0.13313 -0.18753 D39 -3.03678 -0.00032 0.00000 0.12212 0.11501 -2.92177 D40 1.30797 -0.00041 0.00000 0.09644 0.07299 1.38096 D41 2.94590 0.00085 0.00000 0.01618 0.02345 2.96935 D42 0.22979 -0.00038 0.00000 0.00427 0.00532 0.23511 D43 -1.70864 -0.00047 0.00000 -0.02141 -0.03670 -1.74534 D44 0.66384 0.00005 0.00000 0.42035 0.41285 1.07669 D45 2.91737 0.00044 0.00000 0.42713 0.42662 -2.93919 D46 -1.25948 0.00105 0.00000 0.42129 0.42860 -0.83088 D47 -1.20179 0.00010 0.00000 0.42844 0.42575 -0.77605 D48 1.05174 0.00049 0.00000 0.43523 0.43952 1.49126 D49 -3.12511 0.00110 0.00000 0.42939 0.44149 -2.68362 D50 2.84221 -0.00022 0.00000 0.43814 0.43045 -3.01053 D51 -1.18744 0.00017 0.00000 0.44493 0.44422 -0.74322 D52 0.91889 0.00078 0.00000 0.43909 0.44620 1.36508 D53 -0.00093 0.00000 0.00000 -0.40103 -0.39063 -0.39156 D54 -1.83389 -0.00079 0.00000 -0.30873 -0.29318 -2.12708 D55 1.82158 -0.00179 0.00000 -0.35500 -0.34266 1.47892 D56 -1.82419 0.00181 0.00000 -0.35464 -0.35628 -2.18047 D57 2.62603 0.00102 0.00000 -0.26234 -0.25884 2.36719 D58 -0.00169 0.00002 0.00000 -0.30861 -0.30831 -0.31000 D59 1.83845 0.00075 0.00000 -0.30920 -0.31542 1.52303 D60 0.00549 -0.00004 0.00000 -0.21690 -0.21798 -0.21249 D61 -2.62223 -0.00104 0.00000 -0.26317 -0.26745 -2.88968 D62 -1.76984 -0.00020 0.00000 0.25199 0.27761 -1.49223 D63 1.35952 -0.00020 0.00000 0.09122 0.11496 1.47448 D64 0.07744 -0.00025 0.00000 0.25663 0.24948 0.32692 D65 -3.07638 -0.00024 0.00000 0.09586 0.08682 -2.98956 D66 2.74508 0.00050 0.00000 0.20381 0.20165 2.94673 D67 -0.40874 0.00050 0.00000 0.04304 0.03900 -0.36975 D68 -1.36096 0.00020 0.00000 0.09146 0.06445 -1.29651 D69 1.76928 0.00019 0.00000 0.25346 0.22015 1.98943 D70 3.07835 0.00024 0.00000 0.09651 0.10524 -3.09960 D71 -0.07460 0.00022 0.00000 0.25851 0.26094 0.18635 D72 0.40409 -0.00046 0.00000 0.04293 0.04837 0.45246 D73 -2.74885 -0.00048 0.00000 0.20493 0.20407 -2.54478 D74 0.12456 -0.00044 0.00000 -0.09592 -0.10431 0.02024 D75 -3.02715 -0.00046 0.00000 0.04848 0.03466 -2.99249 D76 -0.12565 0.00047 0.00000 -0.09279 -0.08115 -0.20680 D77 3.02686 0.00047 0.00000 0.05059 0.06313 3.08999 Item Value Threshold Converged? Maximum Force 0.025094 0.000450 NO RMS Force 0.003955 0.000300 NO Maximum Displacement 1.041437 0.001800 NO RMS Displacement 0.290805 0.001200 NO Predicted change in Energy= 2.103874D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164258 0.084654 -0.192655 2 6 0 -0.103060 0.009499 1.299709 3 6 0 1.136894 -0.119086 1.930680 4 6 0 2.084814 0.462575 1.072299 5 6 0 1.503274 0.754820 -0.180960 6 1 0 2.081598 1.021273 -1.058939 7 1 0 3.115250 0.672319 1.339054 8 1 0 1.296717 -0.375673 2.972587 9 1 0 -1.063384 -0.314067 1.686292 10 1 0 0.303574 -0.941956 -0.569574 11 1 0 -0.611699 0.545577 -0.803512 12 6 0 -0.127378 2.248062 1.534192 13 6 0 0.424925 2.644196 0.321640 14 1 0 1.307582 3.239314 0.138909 15 6 0 -0.690196 2.684528 -0.652499 16 8 0 -0.689956 2.932987 -1.827772 17 8 0 -1.889797 2.552559 0.073691 18 6 0 -1.586987 2.459354 1.444525 19 8 0 -2.446447 2.391939 2.281054 20 1 0 0.358095 2.328384 2.495910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517978 0.000000 3 C 2.344373 1.397192 0.000000 4 C 2.330551 2.245837 1.404884 0.000000 5 C 1.497406 2.308288 2.314514 1.412181 0.000000 6 H 2.303019 3.370406 3.336272 2.203255 1.084574 7 H 3.376365 3.286092 2.211388 1.084873 2.217142 8 H 3.393100 2.215007 1.084873 2.221452 3.356418 9 H 2.279589 1.084603 2.222378 3.300198 3.349162 10 H 1.102454 2.136548 2.760944 2.800227 2.114084 11 H 1.089819 2.229267 3.312878 3.285839 2.214602 12 C 2.783412 2.250941 2.712743 2.880121 2.798311 13 C 2.623681 2.859548 3.275918 2.842215 2.232753 14 H 3.371795 3.710670 3.810306 3.030774 2.512633 15 C 2.775048 3.363275 4.227449 3.951289 2.959296 16 O 3.393565 4.321153 5.174794 4.713035 3.502379 17 O 3.221900 3.341063 4.443755 4.600303 3.848331 18 C 3.374376 2.867891 3.782093 4.196164 3.885531 19 O 4.273006 3.482890 4.389572 5.071080 4.933759 20 H 3.507176 2.649677 2.629852 2.913669 3.309558 6 7 8 9 10 6 H 0.000000 7 H 2.634497 0.000000 8 H 4.338283 2.659658 0.000000 9 H 4.382960 4.307495 2.688573 0.000000 10 H 2.693532 3.762216 3.722085 2.711411 0.000000 11 H 2.746885 4.300791 4.330090 2.672477 1.762159 12 C 3.620623 3.610496 3.313761 2.731986 3.845486 13 C 2.698970 3.487302 4.111831 3.581712 3.697225 14 H 2.636977 3.361172 4.593254 4.543390 4.358096 15 C 3.257982 4.743067 5.143336 3.821097 3.761095 16 O 3.453587 5.442334 6.159347 4.799110 4.193488 17 O 4.404505 5.494265 5.208840 3.391311 4.175680 18 C 4.668396 5.031466 4.322973 2.832751 4.381749 19 O 5.791154 5.897197 4.706290 3.096623 5.177215 20 H 4.161244 3.418007 2.901751 3.107834 4.482777 11 12 13 14 15 11 H 0.000000 12 C 2.932214 0.000000 13 C 2.597067 1.390051 0.000000 14 H 3.439188 2.233496 1.080111 0.000000 15 C 2.145711 2.299757 1.481239 2.219286 0.000000 16 O 2.599030 3.476840 2.438511 2.819899 1.201249 17 O 2.535942 2.309091 2.329768 3.270951 1.408478 18 C 3.109245 1.477546 2.311456 3.269786 2.291822 19 O 4.036076 2.440612 3.485357 4.404493 3.431583 20 H 3.873640 1.080295 2.198102 2.699402 3.337399 16 17 18 19 20 16 O 0.000000 17 O 2.280330 0.000000 18 C 3.425919 1.406971 0.000000 19 O 4.501160 2.282128 1.201248 0.000000 20 H 4.489787 3.312162 2.214928 2.813478 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 1.106919 -0.565177 1.199906 2 6 0 1.193059 0.914217 0.870920 3 6 0 2.308109 1.084942 0.046503 4 6 0 2.510665 -0.139848 -0.611189 5 6 0 1.685988 -1.142095 -0.054713 6 1 0 1.809448 -2.199305 -0.262959 7 1 0 3.193407 -0.291776 -1.440484 8 1 0 2.759238 2.033559 -0.224714 9 1 0 0.740449 1.663034 1.511842 10 1 0 1.808403 -0.776040 2.023837 11 1 0 0.131019 -0.939027 1.509032 12 6 0 -0.220588 0.736223 -0.871680 13 6 0 -0.253249 -0.642928 -1.042324 14 1 0 -0.000188 -1.225930 -1.915655 15 6 0 -1.272941 -1.156991 -0.098906 16 8 0 -1.619942 -2.282669 0.136546 17 8 0 -1.973628 -0.046738 0.411179 18 6 0 -1.466979 1.125161 -0.180030 19 8 0 -1.935733 2.206600 0.051820 20 1 0 0.246749 1.436918 -1.548186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4928389 0.9823124 0.7161824 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 701.0254328987 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 8.54D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996348 -0.076857 0.000570 -0.037196 Ang= -9.80 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.339485998 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003642143 -0.001212205 0.006237287 2 6 -0.003707710 -0.008599465 -0.008925740 3 6 -0.001468965 0.022475401 -0.005980462 4 6 0.004827710 -0.012141460 -0.014257732 5 6 0.007146725 0.001144554 0.016395066 6 1 -0.004070084 0.000189468 0.001710597 7 1 -0.002739606 -0.001199787 -0.001670757 8 1 -0.000442934 0.001009840 -0.003612481 9 1 0.003554315 -0.000923559 0.001649990 10 1 -0.001268457 0.002184456 0.004230155 11 1 0.002361791 -0.006047812 0.002101434 12 6 -0.003077849 0.018249081 0.002563843 13 6 0.006764002 -0.012660190 0.005389884 14 1 -0.000516112 -0.004133765 0.001153921 15 6 -0.014361086 0.033922481 -0.007443289 16 8 0.000025413 -0.012205681 0.023221304 17 8 0.010149789 0.001182090 -0.000341691 18 6 -0.015622876 -0.030497702 -0.002315923 19 8 0.018314660 0.009771245 -0.018057412 20 1 -0.002226582 -0.000506991 -0.002047995 ------------------------------------------------------------------- Cartesian Forces: Max 0.033922481 RMS 0.010284080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026224325 RMS 0.004896414 Search for a saddle point. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00210 0.01122 0.01348 0.01381 0.01702 Eigenvalues --- 0.02067 0.02071 0.02410 0.03031 0.03386 Eigenvalues --- 0.03516 0.04030 0.04041 0.04481 0.05119 Eigenvalues --- 0.05656 0.06404 0.06564 0.06816 0.06910 Eigenvalues --- 0.06955 0.07104 0.08039 0.09634 0.10019 Eigenvalues --- 0.10685 0.13123 0.13244 0.15495 0.15576 Eigenvalues --- 0.16344 0.20804 0.24568 0.24627 0.25789 Eigenvalues --- 0.27815 0.32135 0.32974 0.33407 0.34830 Eigenvalues --- 0.35407 0.35407 0.35440 0.35443 0.35557 Eigenvalues --- 0.35954 0.35976 0.38331 0.40879 0.43522 Eigenvalues --- 0.43919 0.44962 1.04148 1.04149 Eigenvectors required to have negative eigenvalues: D63 D33 D67 D27 D65 1 -0.22346 -0.19623 -0.19583 -0.19445 -0.18898 D30 D72 D51 D48 D31 1 -0.18817 -0.18600 -0.18589 -0.18460 -0.18101 RFO step: Lambda0=5.955476271D-03 Lambda=-2.03466526D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.11672914 RMS(Int)= 0.03079172 Iteration 2 RMS(Cart)= 0.02556474 RMS(Int)= 0.00459805 Iteration 3 RMS(Cart)= 0.00107096 RMS(Int)= 0.00443552 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00443552 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00443552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86856 -0.01339 0.00000 -0.02916 -0.02841 2.84015 R2 2.82969 0.00359 0.00000 0.01277 0.01528 2.84497 R3 2.08334 -0.00364 0.00000 -0.00970 -0.00970 2.07364 R4 2.05946 -0.00541 0.00000 -0.01695 -0.01695 2.04250 R5 2.64031 -0.00477 0.00000 -0.00881 -0.00794 2.63237 R6 2.04960 -0.00228 0.00000 -0.00527 -0.00527 2.04433 R7 4.25366 0.00010 0.00000 0.04795 0.04803 4.30169 R8 2.65485 -0.00560 0.00000 -0.00971 -0.00957 2.64527 R9 2.05011 -0.00378 0.00000 -0.00985 -0.00985 2.04026 R10 2.66864 -0.01576 0.00000 -0.03278 -0.03356 2.63507 R11 2.05011 -0.00325 0.00000 -0.00797 -0.00797 2.04214 R12 2.04955 -0.00351 0.00000 -0.00959 -0.00959 2.03996 R13 4.21929 0.00359 0.00000 0.08200 0.07993 4.29922 R14 2.62682 -0.00839 0.00000 -0.01672 -0.01744 2.60937 R15 2.79216 -0.00346 0.00000 -0.00947 -0.00782 2.78433 R16 2.04146 -0.00286 0.00000 -0.00659 -0.00659 2.03487 R17 2.04111 -0.00289 0.00000 -0.00679 -0.00679 2.03432 R18 2.79914 0.00021 0.00000 0.00852 0.00699 2.80613 R19 2.27003 -0.02525 0.00000 -0.02278 -0.02278 2.24725 R20 2.66164 -0.01423 0.00000 -0.03364 -0.03450 2.62714 R21 2.65879 -0.01001 0.00000 -0.02194 -0.02099 2.63780 R22 2.27003 -0.02622 0.00000 -0.02400 -0.02400 2.24603 A1 1.74361 -0.00011 0.00000 0.00238 -0.00034 1.74327 A2 1.88838 -0.00007 0.00000 -0.02101 -0.01981 1.86856 A3 2.03377 -0.00183 0.00000 -0.00910 -0.00938 2.02438 A4 1.88224 0.00018 0.00000 -0.00086 -0.00054 1.88169 A5 2.03956 0.00234 0.00000 0.04323 0.04447 2.08403 A6 1.86730 -0.00049 0.00000 -0.01678 -0.01768 1.84963 A7 1.86738 -0.00250 0.00000 -0.01413 -0.01414 1.85324 A8 2.11894 0.00033 0.00000 -0.01401 -0.01329 2.10566 A9 1.62590 0.00301 0.00000 0.05620 0.05169 1.67760 A10 2.21099 0.00269 0.00000 0.03327 0.03279 2.24378 A11 1.62489 -0.00521 0.00000 -0.09189 -0.09027 1.53462 A12 1.82347 0.00072 0.00000 0.02187 0.02412 1.84758 A13 1.85956 0.00505 0.00000 0.02189 0.02016 1.87973 A14 2.19718 -0.00175 0.00000 0.00035 0.00021 2.19740 A15 2.19607 -0.00226 0.00000 -0.00540 -0.00612 2.18995 A16 1.92844 -0.00259 0.00000 -0.00470 -0.00775 1.92069 A17 2.17814 0.00193 0.00000 0.00512 0.00528 2.18342 A18 2.17650 0.00061 0.00000 -0.00146 -0.00120 2.17530 A19 1.85725 0.00093 0.00000 -0.01734 -0.01843 1.83883 A20 2.19008 -0.00049 0.00000 0.02553 0.02520 2.21528 A21 1.51937 0.00161 0.00000 -0.00251 -0.00495 1.51442 A22 2.15277 -0.00127 0.00000 -0.04013 -0.04110 2.11167 A23 1.74593 -0.00002 0.00000 0.05406 0.05268 1.79860 A24 1.80479 0.00058 0.00000 0.02505 0.02791 1.83270 A25 1.76018 0.00102 0.00000 -0.02597 -0.03284 1.72733 A26 1.71789 -0.00252 0.00000 -0.06363 -0.05678 1.66112 A27 1.73334 -0.00183 0.00000 0.01142 0.01198 1.74531 A28 1.87424 -0.00072 0.00000 0.00880 0.00961 1.88386 A29 2.18562 -0.00076 0.00000 -0.02448 -0.02488 2.16074 A30 2.07982 0.00336 0.00000 0.05670 0.05358 2.13340 A31 1.71844 -0.00089 0.00000 -0.03709 -0.04133 1.67710 A32 1.60429 -0.00052 0.00000 -0.00918 -0.00240 1.60189 A33 1.81171 0.00619 0.00000 0.13507 0.13230 1.94402 A34 2.25143 0.00232 0.00000 0.03674 0.03385 2.28528 A35 1.85700 -0.00291 0.00000 -0.02221 -0.01705 1.83995 A36 2.08167 -0.00120 0.00000 -0.04724 -0.05073 2.03094 A37 2.27695 -0.00112 0.00000 0.00625 -0.01164 2.26531 A38 1.87503 0.00460 0.00000 0.03377 0.02364 1.89867 A39 2.12232 -0.00249 0.00000 0.00072 -0.01774 2.10458 A40 1.90207 -0.00227 0.00000 -0.02324 -0.01157 1.89050 A41 1.85585 0.00407 0.00000 0.02238 0.01299 1.86884 A42 2.28697 0.00045 0.00000 0.02588 0.00122 2.28818 A43 2.12731 -0.00322 0.00000 0.00714 -0.01674 2.11057 D1 -0.54383 0.00277 0.00000 -0.01380 -0.01346 -0.55729 D2 3.00447 0.00100 0.00000 -0.03391 -0.03393 2.97054 D3 1.10051 -0.00196 0.00000 -0.09380 -0.09377 1.00674 D4 1.42197 0.00290 0.00000 -0.02058 -0.02054 1.40143 D5 -1.31292 0.00113 0.00000 -0.04069 -0.04100 -1.35392 D6 3.06631 -0.00182 0.00000 -0.10058 -0.10085 2.96547 D7 -2.75776 0.00098 0.00000 -0.06488 -0.06402 -2.82178 D8 0.79054 -0.00080 0.00000 -0.08499 -0.08449 0.70605 D9 -1.11342 -0.00375 0.00000 -0.14489 -0.14433 -1.25775 D10 0.43035 0.00318 0.00000 0.08567 0.08577 0.51611 D11 -3.12980 0.00092 0.00000 -0.00243 -0.00241 -3.13222 D12 -1.30795 0.00274 0.00000 0.03000 0.03240 -1.27555 D13 -1.54022 0.00324 0.00000 0.10805 0.10784 -1.43237 D14 1.18282 0.00098 0.00000 0.01995 0.01966 1.20248 D15 3.00467 0.00280 0.00000 0.05238 0.05448 3.05915 D16 2.64037 0.00216 0.00000 0.10162 0.10103 2.74140 D17 -0.91978 -0.00010 0.00000 0.01351 0.01285 -0.90693 D18 0.90208 0.00172 0.00000 0.04595 0.04766 0.94974 D19 0.45561 -0.00367 0.00000 -0.05557 -0.05519 0.40042 D20 -2.93706 0.00035 0.00000 0.01227 0.01173 -2.92533 D21 -3.12053 -0.00260 0.00000 -0.04938 -0.04800 3.11466 D22 -0.23001 0.00142 0.00000 0.01846 0.01892 -0.21109 D23 -1.18948 -0.00501 0.00000 -0.08488 -0.08163 -1.27111 D24 1.70104 -0.00099 0.00000 -0.01704 -0.01471 1.68633 D25 -0.24209 -0.00117 0.00000 0.18205 0.18287 -0.05922 D26 1.67135 -0.00233 0.00000 0.16905 0.17373 1.84508 D27 -2.49006 -0.00002 0.00000 0.21368 0.21690 -2.27316 D28 1.62933 -0.00384 0.00000 0.16515 0.16250 1.79183 D29 -2.74042 -0.00501 0.00000 0.15216 0.15337 -2.58705 D30 -0.61864 -0.00270 0.00000 0.19678 0.19654 -0.42211 D31 -2.39915 -0.00273 0.00000 0.17222 0.17066 -2.22849 D32 -0.48572 -0.00389 0.00000 0.15922 0.16152 -0.32419 D33 1.63606 -0.00159 0.00000 0.20385 0.20469 1.84075 D34 -0.17019 0.00604 0.00000 0.11306 0.11387 -0.05632 D35 2.95610 0.00262 0.00000 0.04019 0.03928 2.99538 D36 -3.06091 0.00193 0.00000 0.04421 0.04616 -3.01475 D37 0.06538 -0.00149 0.00000 -0.02866 -0.02843 0.03695 D38 -0.18753 -0.00480 0.00000 -0.12283 -0.12173 -0.30926 D39 -2.92177 -0.00282 0.00000 -0.05662 -0.05943 -2.98120 D40 1.38096 -0.00294 0.00000 -0.11264 -0.11574 1.26522 D41 2.96935 -0.00140 0.00000 -0.05011 -0.04763 2.92172 D42 0.23511 0.00058 0.00000 0.01610 0.01467 0.24978 D43 -1.74534 0.00046 0.00000 -0.03992 -0.04164 -1.78698 D44 1.07669 -0.00312 0.00000 0.13898 0.13908 1.21577 D45 -2.93919 -0.00100 0.00000 0.16836 0.16684 -2.77235 D46 -0.83088 -0.00127 0.00000 0.14116 0.14064 -0.69025 D47 -0.77605 -0.00434 0.00000 0.15714 0.15882 -0.61722 D48 1.49126 -0.00222 0.00000 0.18652 0.18658 1.67784 D49 -2.68362 -0.00249 0.00000 0.15933 0.16038 -2.52324 D50 -3.01053 -0.00315 0.00000 0.16744 0.16727 -2.84325 D51 -0.74322 -0.00104 0.00000 0.19682 0.19503 -0.54819 D52 1.36508 -0.00131 0.00000 0.16963 0.16883 1.53391 D53 -0.39156 0.00082 0.00000 -0.14392 -0.13790 -0.52945 D54 -2.12708 0.00159 0.00000 -0.11094 -0.10752 -2.23460 D55 1.47892 0.00642 0.00000 -0.01784 -0.01532 1.46360 D56 -2.18047 0.00336 0.00000 -0.06803 -0.06738 -2.24785 D57 2.36719 0.00414 0.00000 -0.03505 -0.03700 2.33019 D58 -0.31000 0.00896 0.00000 0.05804 0.05519 -0.25480 D59 1.52303 -0.00108 0.00000 -0.16143 -0.15891 1.36412 D60 -0.21249 -0.00031 0.00000 -0.12844 -0.12854 -0.34102 D61 -2.88968 0.00452 0.00000 -0.03535 -0.03634 -2.92602 D62 -1.49223 -0.00617 0.00000 0.00429 0.00731 -1.48492 D63 1.47448 0.00227 0.00000 0.37252 0.37471 1.84919 D64 0.32692 -0.00615 0.00000 -0.04449 -0.04596 0.28096 D65 -2.98956 0.00229 0.00000 0.32374 0.32144 -2.66812 D66 2.94673 -0.00348 0.00000 0.01266 0.01437 2.96111 D67 -0.36975 0.00496 0.00000 0.38089 0.38178 0.01203 D68 -1.29651 0.00191 0.00000 0.29000 0.28710 -1.00941 D69 1.98943 -0.00598 0.00000 -0.03931 -0.04318 1.94625 D70 -3.09960 0.00159 0.00000 0.28892 0.29120 -2.80840 D71 0.18635 -0.00630 0.00000 -0.04039 -0.03909 0.14726 D72 0.45246 0.00467 0.00000 0.34532 0.34238 0.79484 D73 -2.54478 -0.00322 0.00000 0.01602 0.01209 -2.53269 D74 0.02024 0.00219 0.00000 0.00809 0.00775 0.02800 D75 -2.99249 -0.00492 0.00000 -0.28610 -0.28687 3.00383 D76 -0.20680 0.00246 0.00000 0.02334 0.02389 -0.18291 D77 3.08999 -0.00539 0.00000 -0.30555 -0.30018 2.78982 Item Value Threshold Converged? Maximum Force 0.026224 0.000450 NO RMS Force 0.004896 0.000300 NO Maximum Displacement 0.459877 0.001800 NO RMS Displacement 0.126146 0.001200 NO Predicted change in Energy=-6.132209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262303 0.062296 -0.268910 2 6 0 -0.145854 0.011512 1.176659 3 6 0 1.034406 -0.085576 1.910136 4 6 0 2.070890 0.421631 1.117715 5 6 0 1.582405 0.774453 -0.139785 6 1 0 2.253392 1.046848 -0.940342 7 1 0 3.081780 0.599212 1.455923 8 1 0 1.109634 -0.329664 2.959149 9 1 0 -1.142167 -0.302726 1.457620 10 1 0 0.466644 -0.969319 -0.582174 11 1 0 -0.479782 0.440854 -0.957557 12 6 0 -0.080985 2.259929 1.526246 13 6 0 0.378737 2.657388 0.286348 14 1 0 1.205522 3.288932 0.009813 15 6 0 -0.827807 2.735394 -0.575746 16 8 0 -0.917279 2.734588 -1.761568 17 8 0 -1.957034 2.573910 0.218915 18 6 0 -1.543979 2.433790 1.544881 19 8 0 -2.295520 2.635296 2.443337 20 1 0 0.512772 2.292512 2.423970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502944 0.000000 3 C 2.316517 1.392993 0.000000 4 C 2.307128 2.255134 1.399817 0.000000 5 C 1.505494 2.302603 2.289569 1.394420 0.000000 6 H 2.320475 3.363034 3.300536 2.158658 1.079498 7 H 3.348549 3.292568 2.206124 1.080656 2.196615 8 H 3.360352 2.206791 1.079661 2.208922 3.323549 9 H 2.255367 1.081815 2.233695 3.311188 3.336961 10 H 1.097323 2.104917 2.704619 2.719921 2.116925 11 H 1.080847 2.202435 3.285354 3.288321 2.243358 12 C 2.858325 2.276357 2.625426 2.859511 2.783732 13 C 2.656384 2.840513 3.254296 2.924579 2.275049 14 H 3.373208 3.732188 3.876572 3.193388 2.546963 15 C 2.903092 3.309911 4.195869 4.077224 3.137590 16 O 3.280333 4.079634 5.024321 4.750705 3.566613 17 O 3.386980 3.280781 4.345320 4.654495 3.986770 18 C 3.489481 2.820952 3.623353 4.159151 3.919920 19 O 4.529798 3.620743 4.333111 5.071797 5.017325 20 H 3.505453 2.681890 2.488258 2.763011 3.165668 6 7 8 9 10 6 H 0.000000 7 H 2.574624 0.000000 8 H 4.290572 2.647992 0.000000 9 H 4.370515 4.319169 2.706644 0.000000 10 H 2.717662 3.667842 3.655621 2.682048 0.000000 11 H 2.799601 4.305192 4.296572 2.612422 1.739316 12 C 3.606236 3.572955 3.190106 2.774530 3.895302 13 C 2.759156 3.593109 4.074378 3.528074 3.730290 14 H 2.650993 3.584155 4.669263 4.528553 4.362234 15 C 3.532408 4.896511 5.063965 3.669274 3.924352 16 O 3.684567 5.559185 5.981905 4.431593 4.126153 17 O 4.626390 5.551510 5.034290 3.236268 4.366970 18 C 4.745521 4.977071 4.083932 2.767235 4.488666 19 O 5.887704 5.834036 4.544461 3.306635 5.456786 20 H 3.987485 3.225551 2.741982 3.226130 4.436054 11 12 13 14 15 11 H 0.000000 12 C 3.104409 0.000000 13 C 2.682794 1.380820 0.000000 14 H 3.447840 2.239088 1.076518 0.000000 15 C 2.351981 2.280829 1.484938 2.187169 0.000000 16 O 2.469626 3.425552 2.424784 2.819817 1.189192 17 O 2.848910 2.308085 2.338235 3.249114 1.390222 18 C 3.371425 1.473407 2.308839 3.263044 2.258523 19 O 4.436053 2.426133 3.435803 4.313534 3.358432 20 H 3.981021 1.076809 2.172678 2.702020 3.315358 16 17 18 19 20 16 O 0.000000 17 O 2.242592 0.000000 18 C 3.378733 1.395863 0.000000 19 O 4.426130 2.250865 1.188546 0.000000 20 H 4.445133 3.322859 2.241201 2.829201 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 1.270239 -0.730974 1.095099 2 6 0 1.109142 0.761031 1.012577 3 6 0 2.132506 1.216814 0.184678 4 6 0 2.534427 0.146940 -0.623603 5 6 0 1.832735 -1.006226 -0.273968 6 1 0 2.105278 -1.967829 -0.681838 7 1 0 3.220255 0.220072 -1.455533 8 1 0 2.431955 2.246137 0.056256 9 1 0 0.572537 1.301069 1.781171 10 1 0 2.061415 -0.929249 1.829161 11 1 0 0.404867 -1.282756 1.434065 12 6 0 -0.252817 0.757524 -0.811389 13 6 0 -0.257582 -0.598108 -1.073883 14 1 0 -0.053296 -1.141786 -1.980290 15 6 0 -1.299299 -1.169162 -0.182948 16 8 0 -1.463951 -2.291630 0.173610 17 8 0 -1.993283 -0.126395 0.420163 18 6 0 -1.479831 1.078865 -0.061653 19 8 0 -2.109411 2.084225 0.012653 20 1 0 0.253040 1.484514 -1.423854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5266719 0.9652037 0.7180536 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 702.3227222281 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 8.13D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998963 -0.034233 -0.004137 -0.029744 Ang= -5.22 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.334709157 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004438151 0.009270967 0.002331000 2 6 0.004920687 -0.013937639 -0.002443983 3 6 -0.005964207 0.007321152 -0.000843130 4 6 0.006072304 0.000938963 -0.007197998 5 6 0.006428998 -0.013368790 0.003660966 6 1 -0.004664497 0.000864056 -0.004099306 7 1 -0.000530155 -0.000393277 0.000047748 8 1 -0.000368719 0.000181887 0.000283630 9 1 0.002674617 -0.001698297 0.005438027 10 1 0.000676623 -0.000245177 0.002828850 11 1 0.000219930 0.003773965 -0.002307457 12 6 0.000660773 0.009852455 -0.003891373 13 6 -0.005489498 0.004779796 0.007093847 14 1 0.006068634 -0.005256885 0.004790046 15 6 -0.007501837 -0.022325805 -0.003266945 16 8 0.001463781 0.012403692 -0.000966106 17 8 0.006124986 -0.001395902 0.000768224 18 6 -0.001962997 0.022286326 -0.004917920 19 8 0.001656101 -0.012727758 0.000493591 20 1 -0.006047373 -0.000323730 0.002198287 ------------------------------------------------------------------- Cartesian Forces: Max 0.022325805 RMS 0.006649711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006652081 RMS 0.002370073 Search for a saddle point. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00049 0.01121 0.01378 0.01611 0.02069 Eigenvalues --- 0.02071 0.02214 0.02388 0.03023 0.03383 Eigenvalues --- 0.03603 0.04019 0.04442 0.04610 0.05188 Eigenvalues --- 0.05662 0.06401 0.06636 0.06810 0.06901 Eigenvalues --- 0.06989 0.07088 0.08079 0.09613 0.09996 Eigenvalues --- 0.10649 0.13037 0.13166 0.15664 0.15794 Eigenvalues --- 0.16303 0.20974 0.24394 0.24561 0.25747 Eigenvalues --- 0.27810 0.32197 0.32914 0.33407 0.34849 Eigenvalues --- 0.35407 0.35408 0.35440 0.35444 0.35534 Eigenvalues --- 0.35956 0.35978 0.38412 0.40768 0.43395 Eigenvalues --- 0.43931 0.45130 1.04147 1.04162 Eigenvectors required to have negative eigenvalues: D27 D33 D49 D30 D48 1 0.21331 0.20918 0.20861 0.20846 0.20230 D25 D47 D52 D46 D31 1 0.20063 0.19882 0.19694 0.19686 0.19650 RFO step: Lambda0=1.104909520D-02 Lambda=-9.07667048D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.12926443 RMS(Int)= 0.00685888 Iteration 2 RMS(Cart)= 0.00927913 RMS(Int)= 0.00301637 Iteration 3 RMS(Cart)= 0.00004865 RMS(Int)= 0.00301622 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00301622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84015 -0.00130 0.00000 -0.01170 -0.01351 2.82664 R2 2.84497 -0.00327 0.00000 -0.00969 -0.00815 2.83683 R3 2.07364 -0.00045 0.00000 -0.00142 -0.00142 2.07222 R4 2.04250 0.00264 0.00000 0.00498 0.00498 2.04749 R5 2.63237 -0.00401 0.00000 -0.00019 0.00258 2.63495 R6 2.04433 -0.00056 0.00000 -0.00115 -0.00115 2.04319 R7 4.30169 0.00555 0.00000 0.15163 0.14988 4.45157 R8 2.64527 0.00400 0.00000 0.02026 0.02474 2.67001 R9 2.04026 0.00020 0.00000 0.00036 0.00036 2.04063 R10 2.63507 -0.00400 0.00000 -0.01465 -0.01451 2.62056 R11 2.04214 -0.00054 0.00000 -0.00139 -0.00139 2.04076 R12 2.03996 0.00036 0.00000 0.00034 0.00034 2.04029 R13 4.29922 0.00297 0.00000 0.14751 0.14506 4.44428 R14 2.60937 -0.00616 0.00000 -0.02746 -0.03099 2.57838 R15 2.78433 -0.00106 0.00000 -0.00720 -0.00743 2.77690 R16 2.03487 -0.00151 0.00000 -0.00406 -0.00406 2.03081 R17 2.03432 0.00034 0.00000 0.00166 0.00166 2.03599 R18 2.80613 0.00388 0.00000 0.01555 0.01384 2.81996 R19 2.24725 0.00084 0.00000 0.00089 0.00089 2.24814 R20 2.62714 -0.00426 0.00000 -0.00430 -0.00198 2.62516 R21 2.63780 -0.00231 0.00000 0.00504 0.00817 2.64597 R22 2.24603 -0.00282 0.00000 -0.00355 -0.00355 2.24247 A1 1.74327 0.00166 0.00000 0.00924 0.00978 1.75305 A2 1.86856 -0.00182 0.00000 -0.03561 -0.03319 1.83537 A3 2.02438 0.00064 0.00000 0.01758 0.01438 2.03876 A4 1.88169 -0.00237 0.00000 -0.02421 -0.02462 1.85708 A5 2.08403 -0.00042 0.00000 0.01719 0.01691 2.10094 A6 1.84963 0.00177 0.00000 0.00662 0.00699 1.85662 A7 1.85324 0.00002 0.00000 0.01150 0.00933 1.86257 A8 2.10566 0.00170 0.00000 0.00132 0.00139 2.10705 A9 1.67760 -0.00205 0.00000 0.00594 -0.00025 1.67735 A10 2.24378 -0.00090 0.00000 0.01009 0.01107 2.25485 A11 1.53462 0.00071 0.00000 -0.08608 -0.08540 1.44922 A12 1.84758 -0.00077 0.00000 0.02302 0.02612 1.87370 A13 1.87973 0.00074 0.00000 0.00866 0.00749 1.88722 A14 2.19740 -0.00065 0.00000 0.00144 0.00111 2.19850 A15 2.18995 0.00023 0.00000 0.00149 0.00075 2.19069 A16 1.92069 -0.00144 0.00000 -0.01133 -0.01517 1.90552 A17 2.18342 0.00041 0.00000 0.00174 0.00265 2.18608 A18 2.17530 0.00097 0.00000 0.00446 0.00540 2.18070 A19 1.83883 0.00132 0.00000 0.00693 0.00737 1.84620 A20 2.21528 -0.00099 0.00000 0.00005 -0.00112 2.21417 A21 1.51442 -0.00250 0.00000 -0.07429 -0.07554 1.43888 A22 2.11167 0.00056 0.00000 -0.00600 -0.00478 2.10689 A23 1.79860 -0.00032 0.00000 0.04874 0.04307 1.84168 A24 1.83270 0.00080 0.00000 0.02048 0.02425 1.85695 A25 1.72733 -0.00171 0.00000 -0.08105 -0.08831 1.63902 A26 1.66112 0.00027 0.00000 0.00990 0.01893 1.68004 A27 1.74531 -0.00049 0.00000 -0.00043 -0.00256 1.74275 A28 1.88386 0.00067 0.00000 -0.00007 -0.00187 1.88198 A29 2.16074 0.00168 0.00000 0.01887 0.01805 2.17879 A30 2.13340 -0.00144 0.00000 0.01454 0.01476 2.14816 A31 1.67710 0.00342 0.00000 -0.02603 -0.03310 1.64400 A32 1.60189 -0.00182 0.00000 -0.01780 -0.01077 1.59112 A33 1.94402 -0.00289 0.00000 0.04770 0.04498 1.98900 A34 2.28528 -0.00226 0.00000 -0.00596 -0.00809 2.27719 A35 1.83995 -0.00007 0.00000 -0.00748 -0.00411 1.83584 A36 2.03094 0.00270 0.00000 0.01526 0.01440 2.04535 A37 2.26531 -0.00020 0.00000 0.01096 0.00892 2.27423 A38 1.89867 -0.00148 0.00000 -0.00970 -0.01564 1.88302 A39 2.10458 0.00264 0.00000 0.02299 0.02088 2.12546 A40 1.89050 0.00106 0.00000 -0.00186 0.00107 1.89157 A41 1.86884 -0.00023 0.00000 -0.01230 -0.01648 1.85236 A42 2.28818 -0.00197 0.00000 0.01055 0.00736 2.29554 A43 2.11057 0.00328 0.00000 0.02725 0.02419 2.13477 D1 -0.55729 0.00353 0.00000 0.05670 0.05744 -0.49985 D2 2.97054 0.00195 0.00000 0.00212 0.00108 2.97162 D3 1.00674 0.00369 0.00000 -0.03045 -0.03117 0.97557 D4 1.40143 0.00104 0.00000 0.02282 0.02433 1.42576 D5 -1.35392 -0.00054 0.00000 -0.03176 -0.03203 -1.38595 D6 2.96547 0.00120 0.00000 -0.06434 -0.06428 2.90119 D7 -2.82178 0.00238 0.00000 0.01640 0.01792 -2.80387 D8 0.70605 0.00080 0.00000 -0.03818 -0.03844 0.66760 D9 -1.25775 0.00253 0.00000 -0.07075 -0.07069 -1.32844 D10 0.51611 -0.00205 0.00000 0.00732 0.00856 0.52467 D11 -3.13222 0.00002 0.00000 0.00782 0.01054 -3.12167 D12 -1.27555 -0.00105 0.00000 -0.02329 -0.01603 -1.29158 D13 -1.43237 0.00000 0.00000 0.05016 0.04843 -1.38394 D14 1.20248 0.00207 0.00000 0.05066 0.05041 1.25289 D15 3.05915 0.00100 0.00000 0.01955 0.02384 3.08299 D16 2.74140 -0.00008 0.00000 0.04954 0.04813 2.78953 D17 -0.90693 0.00199 0.00000 0.05004 0.05011 -0.85681 D18 0.94974 0.00092 0.00000 0.01893 0.02354 0.97328 D19 0.40042 -0.00372 0.00000 -0.09780 -0.09873 0.30169 D20 -2.92533 -0.00188 0.00000 -0.03205 -0.03420 -2.95953 D21 3.11466 -0.00117 0.00000 -0.03998 -0.03888 3.07577 D22 -0.21109 0.00068 0.00000 0.02577 0.02564 -0.18544 D23 -1.27111 -0.00179 0.00000 -0.07911 -0.07324 -1.34435 D24 1.68633 0.00005 0.00000 -0.01336 -0.00871 1.67762 D25 -0.05922 -0.00213 0.00000 0.20043 0.19898 0.13976 D26 1.84508 -0.00165 0.00000 0.19012 0.18724 2.03232 D27 -2.27316 -0.00319 0.00000 0.20787 0.20736 -2.06580 D28 1.79183 -0.00202 0.00000 0.20325 0.20083 1.99266 D29 -2.58705 -0.00154 0.00000 0.19294 0.18909 -2.39797 D30 -0.42211 -0.00308 0.00000 0.21069 0.20920 -0.21290 D31 -2.22849 -0.00287 0.00000 0.18907 0.18879 -2.03970 D32 -0.32419 -0.00239 0.00000 0.17876 0.17705 -0.14714 D33 1.84075 -0.00393 0.00000 0.19651 0.19717 2.03793 D34 -0.05632 0.00173 0.00000 0.10288 0.10352 0.04720 D35 2.99538 0.00102 0.00000 0.04211 0.04141 3.03679 D36 -3.01475 0.00001 0.00000 0.03748 0.03931 -2.97544 D37 0.03695 -0.00070 0.00000 -0.02329 -0.02279 0.01415 D38 -0.30926 0.00053 0.00000 -0.06400 -0.06423 -0.37349 D39 -2.98120 -0.00082 0.00000 -0.06632 -0.06706 -3.04826 D40 1.26522 -0.00191 0.00000 -0.12792 -0.13134 1.13388 D41 2.92172 0.00127 0.00000 -0.00341 -0.00220 2.91952 D42 0.24978 -0.00007 0.00000 -0.00572 -0.00503 0.24475 D43 -1.78698 -0.00116 0.00000 -0.06733 -0.06931 -1.85629 D44 1.21577 -0.00059 0.00000 0.20186 0.20348 1.41925 D45 -2.77235 -0.00273 0.00000 0.18924 0.19005 -2.58230 D46 -0.69025 -0.00134 0.00000 0.20996 0.21296 -0.47729 D47 -0.61722 -0.00138 0.00000 0.21127 0.21522 -0.40200 D48 1.67784 -0.00351 0.00000 0.19865 0.20179 1.87963 D49 -2.52324 -0.00212 0.00000 0.21938 0.22470 -2.29854 D50 -2.84325 -0.00225 0.00000 0.18279 0.18336 -2.65989 D51 -0.54819 -0.00439 0.00000 0.17018 0.16993 -0.37826 D52 1.53391 -0.00300 0.00000 0.19090 0.19284 1.72675 D53 -0.52945 0.00168 0.00000 -0.15806 -0.14660 -0.67606 D54 -2.23460 0.00160 0.00000 -0.10966 -0.10174 -2.33634 D55 1.46360 -0.00021 0.00000 -0.11818 -0.11120 1.35239 D56 -2.24785 0.00185 0.00000 -0.14022 -0.13621 -2.38406 D57 2.33019 0.00177 0.00000 -0.09183 -0.09135 2.23884 D58 -0.25480 -0.00005 0.00000 -0.10035 -0.10080 -0.35561 D59 1.36412 0.00043 0.00000 -0.21274 -0.20997 1.15415 D60 -0.34102 0.00034 0.00000 -0.16434 -0.16511 -0.50613 D61 -2.92602 -0.00147 0.00000 -0.17286 -0.17457 -3.10059 D62 -1.48492 0.00197 0.00000 0.18149 0.18452 -1.30040 D63 1.84919 -0.00504 0.00000 0.02323 0.02702 1.87621 D64 0.28096 0.00036 0.00000 0.09879 0.09696 0.37792 D65 -2.66812 -0.00665 0.00000 -0.05947 -0.06053 -2.72865 D66 2.96111 0.00276 0.00000 0.17143 0.17033 3.13143 D67 0.01203 -0.00425 0.00000 0.01317 0.01283 0.02486 D68 -1.00941 -0.00360 0.00000 -0.10086 -0.10661 -1.11602 D69 1.94625 0.00269 0.00000 0.05375 0.04605 1.99230 D70 -2.80840 -0.00638 0.00000 -0.08562 -0.08341 -2.89181 D71 0.14726 -0.00009 0.00000 0.06899 0.06925 0.21651 D72 0.79484 -0.00619 0.00000 -0.08610 -0.08397 0.71087 D73 -2.53269 0.00010 0.00000 0.06851 0.06869 -2.46400 D74 0.02800 0.00036 0.00000 -0.00798 -0.00864 0.01936 D75 3.00383 0.00567 0.00000 0.12878 0.12727 3.13110 D76 -0.18291 -0.00020 0.00000 -0.05124 -0.04908 -0.23198 D77 2.78982 0.00531 0.00000 0.08596 0.08877 2.87859 Item Value Threshold Converged? Maximum Force 0.006652 0.000450 NO RMS Force 0.002370 0.000300 NO Maximum Displacement 0.480825 0.001800 NO RMS Displacement 0.132897 0.001200 NO Predicted change in Energy= 5.671485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363967 0.094726 -0.345829 2 6 0 -0.178987 0.014784 1.045650 3 6 0 0.919566 -0.058087 1.901281 4 6 0 2.061863 0.368472 1.187473 5 6 0 1.681551 0.765422 -0.085653 6 1 0 2.421668 1.046003 -0.819956 7 1 0 3.045290 0.508520 1.611135 8 1 0 0.887421 -0.283609 2.956833 9 1 0 -1.203700 -0.281287 1.222621 10 1 0 0.593264 -0.940868 -0.624101 11 1 0 -0.303345 0.475698 -1.109696 12 6 0 -0.023592 2.319404 1.507990 13 6 0 0.308577 2.649198 0.226374 14 1 0 1.079332 3.300753 -0.150718 15 6 0 -0.973566 2.597502 -0.535386 16 8 0 -1.171721 2.582860 -1.708339 17 8 0 -2.012901 2.521267 0.383190 18 6 0 -1.465967 2.547549 1.671869 19 8 0 -2.124638 2.757571 2.636349 20 1 0 0.663995 2.295382 2.333544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495795 0.000000 3 C 2.319816 1.394358 0.000000 4 C 2.304083 2.273019 1.412911 0.000000 5 C 1.501183 2.303238 2.281818 1.386743 0.000000 6 H 2.316000 3.362633 3.298554 2.149018 1.079676 7 H 3.345209 3.310515 2.218993 1.079922 2.192002 8 H 3.365221 2.208819 1.079853 2.221521 3.314789 9 H 2.249222 1.081209 2.240235 3.329763 3.336443 10 H 1.096570 2.073092 2.695056 2.674500 2.094211 11 H 1.083485 2.207583 3.293391 3.298892 2.252202 12 C 2.921650 2.355669 2.587797 2.873672 2.803939 13 C 2.618360 2.801618 3.241607 3.033057 2.351814 14 H 3.290657 3.716484 3.939293 3.369628 2.606684 15 C 2.844084 3.130728 4.071050 4.141334 3.257058 16 O 3.225768 3.894224 4.937351 4.872915 3.751979 17 O 3.474057 3.175618 4.190111 4.678151 4.117254 18 C 3.665529 2.909186 3.540161 4.174757 4.021409 19 O 4.709276 3.720048 4.211346 5.033272 5.085767 20 H 3.480222 2.751438 2.406447 2.642063 3.037880 6 7 8 9 10 6 H 0.000000 7 H 2.566709 0.000000 8 H 4.287880 2.663601 0.000000 9 H 4.367735 4.339199 2.716667 0.000000 10 H 2.707227 3.620696 3.652616 2.659794 0.000000 11 H 2.799087 4.314783 4.304779 2.612158 1.745385 12 C 3.608348 3.564825 3.115248 2.870137 3.944071 13 C 2.851349 3.740276 4.048681 3.444885 3.700395 14 H 2.708069 3.842614 4.747773 4.464225 4.295544 15 C 3.743760 5.012245 4.894860 3.380973 3.870773 16 O 4.007941 5.753692 5.849831 4.098156 4.087468 17 O 4.825905 5.580707 4.785690 3.035418 4.448944 18 C 4.855670 4.951037 3.899361 2.876268 4.656281 19 O 5.961912 5.730396 4.292316 3.475833 5.629917 20 H 3.820330 3.063546 2.662630 3.370706 4.384744 11 12 13 14 15 11 H 0.000000 12 C 3.214000 0.000000 13 C 2.623668 1.364419 0.000000 14 H 3.288216 2.220540 1.077398 0.000000 15 C 2.298060 2.270500 1.492260 2.203843 0.000000 16 O 2.356391 3.425255 2.436964 2.829981 1.189663 17 O 3.055429 2.294182 2.330283 3.233351 1.389176 18 C 3.658054 1.469473 2.291025 3.219890 2.262063 19 O 4.749411 2.424784 3.426406 4.281146 3.377941 20 H 4.012842 1.074660 2.166027 2.711980 3.317174 16 17 18 19 20 16 O 0.000000 17 O 2.255187 0.000000 18 C 3.393174 1.400186 0.000000 19 O 4.451391 2.268270 1.186666 0.000000 20 H 4.448518 3.319740 2.244580 2.842847 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 1.383573 -0.899959 0.914823 2 6 0 1.039693 0.539917 1.129086 3 6 0 1.951010 1.285392 0.382092 4 6 0 2.551064 0.425364 -0.564800 5 6 0 1.982206 -0.835008 -0.460303 6 1 0 2.363377 -1.661924 -1.040490 7 1 0 3.230548 0.734574 -1.345135 8 1 0 2.088297 2.355249 0.433472 9 1 0 0.438099 0.844326 1.974327 10 1 0 2.212119 -1.102519 1.603988 11 1 0 0.612168 -1.625830 1.142823 12 6 0 -0.292229 0.769177 -0.800319 13 6 0 -0.267694 -0.564073 -1.089249 14 1 0 -0.091421 -1.074471 -2.021562 15 6 0 -1.240336 -1.186797 -0.144250 16 8 0 -1.405662 -2.327885 0.148811 17 8 0 -1.979049 -0.166547 0.441586 18 6 0 -1.549268 1.053515 -0.094376 19 8 0 -2.174174 2.054974 0.027078 20 1 0 0.269768 1.521103 -1.323444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5201489 0.9583984 0.7141440 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 701.1894198605 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 8.48D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999056 -0.037873 0.000393 -0.021294 Ang= -4.98 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.327439003 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005624620 0.007228123 0.000897315 2 6 0.013160092 -0.018052965 0.008024588 3 6 -0.011488485 -0.002318521 -0.009178559 4 6 -0.001933242 0.011764357 -0.005553023 5 6 0.014211005 -0.021862704 0.002506672 6 1 -0.004565919 0.001179783 -0.004893658 7 1 -0.000428355 -0.000080165 0.000462377 8 1 -0.000763025 -0.000216159 -0.000058426 9 1 0.001546853 -0.000346256 0.006593391 10 1 -0.000262857 -0.001487814 0.000587718 11 1 0.002746741 0.001847600 -0.000239808 12 6 0.002717707 0.016510282 -0.001635504 13 6 -0.006293968 0.011751314 0.002024418 14 1 0.008320047 -0.009260295 0.001125942 15 6 -0.004658947 0.005161562 0.003361938 16 8 0.000114213 0.003688027 0.002971110 17 8 0.001163835 0.001842414 -0.000000532 18 6 -0.005435829 -0.009265151 -0.008274836 19 8 0.001768727 -0.002901278 -0.002537776 20 1 -0.004293973 0.004817848 0.003816656 ------------------------------------------------------------------- Cartesian Forces: Max 0.021862704 RMS 0.006833050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014069232 RMS 0.002857291 Search for a saddle point. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00337 0.01128 0.01379 0.01626 0.02066 Eigenvalues --- 0.02070 0.02150 0.02464 0.03060 0.03413 Eigenvalues --- 0.03613 0.04030 0.04457 0.04890 0.05158 Eigenvalues --- 0.05780 0.06395 0.06634 0.06730 0.06875 Eigenvalues --- 0.06966 0.07020 0.08059 0.09561 0.09902 Eigenvalues --- 0.10560 0.12788 0.12980 0.15690 0.15837 Eigenvalues --- 0.16166 0.20790 0.24981 0.25013 0.25603 Eigenvalues --- 0.27721 0.32127 0.32785 0.33408 0.34849 Eigenvalues --- 0.35155 0.35407 0.35408 0.35440 0.35445 Eigenvalues --- 0.35956 0.35977 0.38389 0.40493 0.43026 Eigenvalues --- 0.43912 0.45206 1.04151 1.04165 Eigenvectors required to have negative eigenvalues: R7 R13 D49 D48 D47 1 0.24723 0.22297 0.21608 0.20962 0.20798 D30 D27 D46 D33 D52 1 0.20732 0.20717 0.20475 0.20063 0.19900 RFO step: Lambda0=3.621961991D-03 Lambda=-1.20637923D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.05527055 RMS(Int)= 0.00114206 Iteration 2 RMS(Cart)= 0.00154448 RMS(Int)= 0.00048614 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00048614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82664 0.00207 0.00000 0.00208 0.00170 2.82834 R2 2.83683 -0.00162 0.00000 0.00414 0.00491 2.84174 R3 2.07222 0.00120 0.00000 0.00291 0.00291 2.07513 R4 2.04749 -0.00088 0.00000 -0.00234 -0.00234 2.04515 R5 2.63495 -0.01407 0.00000 -0.02415 -0.02358 2.61138 R6 2.04319 -0.00030 0.00000 -0.00064 -0.00064 2.04255 R7 4.45157 0.01163 0.00000 0.20381 0.20355 4.65512 R8 2.67001 0.00439 0.00000 0.00857 0.00916 2.67917 R9 2.04063 0.00001 0.00000 0.00003 0.00003 2.04065 R10 2.62056 -0.00680 0.00000 -0.01650 -0.01670 2.60387 R11 2.04076 -0.00021 0.00000 -0.00051 -0.00051 2.04025 R12 2.04029 0.00051 0.00000 0.00108 0.00108 2.04138 R13 4.44428 0.01033 0.00000 0.18893 0.18817 4.63246 R14 2.57838 -0.00263 0.00000 -0.00498 -0.00491 2.57347 R15 2.77690 0.00166 0.00000 0.00711 0.00733 2.78423 R16 2.03081 0.00008 0.00000 -0.00001 -0.00001 2.03081 R17 2.03599 -0.00005 0.00000 0.00019 0.00019 2.03617 R18 2.81996 0.00205 0.00000 0.00632 0.00598 2.82594 R19 2.24814 -0.00300 0.00000 -0.00229 -0.00229 2.24585 R20 2.62516 -0.00360 0.00000 -0.01239 -0.01231 2.61285 R21 2.64597 -0.00445 0.00000 -0.00809 -0.00770 2.63827 R22 2.24247 -0.00355 0.00000 -0.00315 -0.00315 2.23932 A1 1.75305 0.00119 0.00000 0.00980 0.00994 1.76299 A2 1.83537 -0.00149 0.00000 -0.01792 -0.01759 1.81778 A3 2.03876 0.00139 0.00000 0.01518 0.01471 2.05348 A4 1.85708 -0.00077 0.00000 -0.01406 -0.01420 1.84288 A5 2.10094 -0.00144 0.00000 -0.00022 -0.00044 2.10051 A6 1.85662 0.00081 0.00000 0.00191 0.00201 1.85862 A7 1.86257 0.00016 0.00000 0.00443 0.00369 1.86626 A8 2.10705 0.00159 0.00000 0.01217 0.01245 2.11950 A9 1.67735 -0.00157 0.00000 -0.01663 -0.01743 1.65991 A10 2.25485 -0.00131 0.00000 -0.00381 -0.00403 2.25082 A11 1.44922 0.00084 0.00000 -0.02106 -0.02063 1.42859 A12 1.87370 -0.00066 0.00000 0.00013 0.00029 1.87399 A13 1.88722 0.00097 0.00000 0.00320 0.00358 1.89080 A14 2.19850 -0.00128 0.00000 -0.00508 -0.00529 2.19322 A15 2.19069 0.00026 0.00000 0.00083 0.00061 2.19130 A16 1.90552 0.00099 0.00000 0.00809 0.00764 1.91316 A17 2.18608 -0.00078 0.00000 -0.00475 -0.00467 2.18140 A18 2.18070 0.00004 0.00000 -0.00012 -0.00001 2.18069 A19 1.84620 -0.00160 0.00000 0.00158 0.00107 1.84727 A20 2.21417 -0.00071 0.00000 0.00259 0.00190 2.21606 A21 1.43888 0.00105 0.00000 -0.02588 -0.02593 1.41295 A22 2.10689 0.00348 0.00000 0.01754 0.01775 2.12464 A23 1.84168 -0.00315 0.00000 -0.01582 -0.01664 1.82504 A24 1.85695 -0.00096 0.00000 -0.00521 -0.00461 1.85235 A25 1.63902 0.00133 0.00000 -0.03099 -0.03155 1.60748 A26 1.68004 -0.00146 0.00000 -0.03196 -0.03045 1.64960 A27 1.74275 -0.00194 0.00000 -0.00629 -0.00690 1.73586 A28 1.88198 -0.00011 0.00000 0.00314 0.00163 1.88362 A29 2.17879 0.00059 0.00000 0.00826 0.00788 2.18666 A30 2.14816 0.00044 0.00000 0.01574 0.01512 2.16328 A31 1.64400 0.00112 0.00000 -0.02379 -0.02387 1.62013 A32 1.59112 -0.00161 0.00000 -0.01916 -0.01816 1.57296 A33 1.98900 0.00178 0.00000 0.05314 0.05196 2.04095 A34 2.27719 0.00023 0.00000 0.00402 0.00326 2.28046 A35 1.83584 -0.00175 0.00000 0.00046 0.00100 1.83684 A36 2.04535 0.00106 0.00000 -0.00502 -0.00482 2.04052 A37 2.27423 -0.00137 0.00000 -0.00568 -0.00541 2.26882 A38 1.88302 0.00335 0.00000 0.01320 0.01240 1.89543 A39 2.12546 -0.00201 0.00000 -0.00683 -0.00656 2.11890 A40 1.89157 -0.00222 0.00000 -0.00613 -0.00618 1.88540 A41 1.85236 0.00308 0.00000 0.01508 0.01479 1.86714 A42 2.29554 -0.00176 0.00000 -0.00904 -0.00957 2.28596 A43 2.13477 -0.00141 0.00000 -0.00773 -0.00829 2.12647 D1 -0.49985 0.00161 0.00000 0.03335 0.03359 -0.46626 D2 2.97162 0.00074 0.00000 0.00002 -0.00010 2.97151 D3 0.97557 0.00203 0.00000 0.00681 0.00712 0.98269 D4 1.42576 0.00076 0.00000 0.01638 0.01657 1.44233 D5 -1.38595 -0.00010 0.00000 -0.01696 -0.01713 -1.40308 D6 2.90119 0.00119 0.00000 -0.01017 -0.00990 2.89129 D7 -2.80387 0.00152 0.00000 0.01468 0.01477 -2.78910 D8 0.66760 0.00065 0.00000 -0.01866 -0.01892 0.64868 D9 -1.32844 0.00195 0.00000 -0.01187 -0.01170 -1.34014 D10 0.52467 -0.00332 0.00000 -0.04433 -0.04421 0.48047 D11 -3.12167 0.00005 0.00000 0.00446 0.00471 -3.11697 D12 -1.29158 -0.00042 0.00000 -0.02107 -0.02012 -1.31170 D13 -1.38394 -0.00192 0.00000 -0.02439 -0.02460 -1.40854 D14 1.25289 0.00144 0.00000 0.02440 0.02432 1.27721 D15 3.08299 0.00098 0.00000 -0.00113 -0.00051 3.08248 D16 2.78953 -0.00137 0.00000 -0.01474 -0.01492 2.77461 D17 -0.85681 0.00200 0.00000 0.03405 0.03399 -0.82282 D18 0.97328 0.00153 0.00000 0.00852 0.00916 0.98244 D19 0.30169 -0.00059 0.00000 -0.01272 -0.01294 0.28875 D20 -2.95953 -0.00099 0.00000 -0.02183 -0.02208 -2.98160 D21 3.07577 0.00115 0.00000 0.02874 0.02855 3.10433 D22 -0.18544 0.00075 0.00000 0.01964 0.01942 -0.16603 D23 -1.34435 0.00083 0.00000 0.01131 0.01188 -1.33247 D24 1.67762 0.00043 0.00000 0.00220 0.00274 1.68036 D25 0.13976 -0.00223 0.00000 0.07204 0.07218 0.21194 D26 2.03232 -0.00232 0.00000 0.06746 0.06752 2.09983 D27 -2.06580 -0.00278 0.00000 0.07306 0.07325 -1.99256 D28 1.99266 -0.00186 0.00000 0.07652 0.07651 2.06917 D29 -2.39797 -0.00194 0.00000 0.07194 0.07184 -2.32612 D30 -0.21290 -0.00241 0.00000 0.07754 0.07758 -0.13533 D31 -2.03970 -0.00304 0.00000 0.06614 0.06623 -1.97346 D32 -0.14714 -0.00312 0.00000 0.06155 0.06157 -0.08557 D33 2.03793 -0.00359 0.00000 0.06716 0.06730 2.10522 D34 0.04720 -0.00142 0.00000 -0.01578 -0.01575 0.03145 D35 3.03679 0.00034 0.00000 0.00664 0.00650 3.04329 D36 -2.97544 -0.00089 0.00000 -0.00622 -0.00612 -2.98156 D37 0.01415 0.00087 0.00000 0.01620 0.01613 0.03029 D38 -0.37349 0.00278 0.00000 0.03866 0.03869 -0.33480 D39 -3.04826 0.00102 0.00000 -0.00157 -0.00181 -3.05007 D40 1.13388 0.00266 0.00000 0.00715 0.00688 1.14076 D41 2.91952 0.00112 0.00000 0.01683 0.01695 2.93647 D42 0.24475 -0.00064 0.00000 -0.02341 -0.02355 0.22120 D43 -1.85629 0.00099 0.00000 -0.01469 -0.01486 -1.87115 D44 1.41925 -0.00244 0.00000 0.07716 0.07741 1.49666 D45 -2.58230 -0.00230 0.00000 0.07689 0.07743 -2.50488 D46 -0.47729 -0.00144 0.00000 0.07631 0.07704 -0.40025 D47 -0.40200 -0.00125 0.00000 0.08102 0.08116 -0.32084 D48 1.87963 -0.00111 0.00000 0.08074 0.08118 1.96080 D49 -2.29854 -0.00025 0.00000 0.08017 0.08079 -2.21776 D50 -2.65989 -0.00295 0.00000 0.07268 0.07263 -2.58726 D51 -0.37826 -0.00280 0.00000 0.07240 0.07265 -0.30561 D52 1.72675 -0.00194 0.00000 0.07182 0.07226 1.79901 D53 -0.67606 0.00333 0.00000 -0.03293 -0.03059 -0.70665 D54 -2.33634 0.00447 0.00000 0.01235 0.01361 -2.32273 D55 1.35239 0.00522 0.00000 0.01536 0.01648 1.36888 D56 -2.38406 0.00445 0.00000 0.01084 0.01181 -2.37225 D57 2.23884 0.00558 0.00000 0.05612 0.05602 2.29486 D58 -0.35561 0.00633 0.00000 0.05913 0.05889 -0.29672 D59 1.15415 0.00205 0.00000 -0.06152 -0.06060 1.09355 D60 -0.50613 0.00318 0.00000 -0.01624 -0.01639 -0.52253 D61 -3.10059 0.00393 0.00000 -0.01324 -0.01352 -3.11411 D62 -1.30040 -0.00549 0.00000 -0.01513 -0.01543 -1.31583 D63 1.87621 -0.00275 0.00000 0.04177 0.04163 1.91784 D64 0.37792 -0.00459 0.00000 -0.05826 -0.05871 0.31921 D65 -2.72865 -0.00185 0.00000 -0.00136 -0.00165 -2.73030 D66 3.13143 -0.00219 0.00000 0.01054 0.01054 -3.14121 D67 0.02486 0.00054 0.00000 0.06744 0.06760 0.09246 D68 -1.11602 -0.00172 0.00000 -0.06659 -0.06690 -1.18291 D69 1.99230 -0.00303 0.00000 -0.04236 -0.04282 1.94948 D70 -2.89181 -0.00277 0.00000 -0.05899 -0.05899 -2.95079 D71 0.21651 -0.00408 0.00000 -0.03476 -0.03491 0.18159 D72 0.71087 -0.00198 0.00000 -0.05953 -0.05926 0.65161 D73 -2.46400 -0.00330 0.00000 -0.03529 -0.03519 -2.49919 D74 0.01936 0.00101 0.00000 -0.00199 -0.00189 0.01747 D75 3.13110 -0.00017 0.00000 0.01974 0.01970 -3.13238 D76 -0.23198 0.00228 0.00000 0.03544 0.03547 -0.19652 D77 2.87859 -0.00016 0.00000 -0.01505 -0.01532 2.86327 Item Value Threshold Converged? Maximum Force 0.014069 0.000450 NO RMS Force 0.002857 0.000300 NO Maximum Displacement 0.238754 0.001800 NO RMS Displacement 0.055463 0.001200 NO Predicted change in Energy=-3.557593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413268 0.069065 -0.365154 2 6 0 -0.173773 -0.028639 1.008138 3 6 0 0.884436 -0.082093 1.895229 4 6 0 2.052997 0.355817 1.222372 5 6 0 1.734321 0.722729 -0.066988 6 1 0 2.493398 1.008663 -0.780418 7 1 0 3.016480 0.502670 1.686896 8 1 0 0.810477 -0.294793 2.951356 9 1 0 -1.204435 -0.315839 1.161548 10 1 0 0.651126 -0.969752 -0.629975 11 1 0 -0.219475 0.450531 -1.155959 12 6 0 -0.001787 2.380626 1.492002 13 6 0 0.272304 2.673490 0.190594 14 1 0 1.032064 3.303002 -0.242392 15 6 0 -1.048398 2.627425 -0.509348 16 8 0 -1.298064 2.642759 -1.671179 17 8 0 -2.048856 2.545863 0.441537 18 6 0 -1.448966 2.560320 1.702112 19 8 0 -2.069819 2.779466 2.687373 20 1 0 0.720778 2.349950 2.286889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496694 0.000000 3 C 2.313910 1.381881 0.000000 4 C 2.300255 2.269847 1.417757 0.000000 5 C 1.503782 2.315442 2.284806 1.377907 0.000000 6 H 2.319963 3.374719 3.307203 2.152052 1.080249 7 H 3.342998 3.304651 2.220576 1.079652 2.183682 8 H 3.359971 2.194466 1.079868 2.226328 3.316510 9 H 2.257417 1.080871 2.226276 3.326512 3.350255 10 H 1.098111 2.061447 2.686825 2.674614 2.086806 11 H 1.082244 2.216982 3.288169 3.290829 2.253279 12 C 2.994096 2.463385 2.648201 2.897359 2.862367 13 C 2.666787 2.858123 3.297533 3.099523 2.451390 14 H 3.294893 3.757353 4.006255 3.445829 2.679877 15 C 2.949993 3.181573 4.106011 4.216362 3.401040 16 O 3.355333 3.947042 4.990731 4.983207 3.931323 17 O 3.584317 3.234971 4.198044 4.714998 4.230230 18 C 3.734682 2.968236 3.530496 4.165781 4.079187 19 O 4.778066 3.781571 4.188512 5.001791 5.127197 20 H 3.511456 2.844840 2.468808 2.623846 3.035762 6 7 8 9 10 6 H 0.000000 7 H 2.572409 0.000000 8 H 4.296203 2.664818 0.000000 9 H 4.381724 4.331520 2.695129 0.000000 10 H 2.707531 3.623647 3.647861 2.660876 0.000000 11 H 2.795035 4.307661 4.299575 2.632168 1.746943 12 C 3.643093 3.560146 3.153942 2.970940 4.019218 13 C 2.940710 3.805507 4.089271 3.472693 3.753672 14 H 2.772897 3.937247 4.815937 4.479842 4.307175 15 C 3.903612 5.085401 4.896043 3.388073 3.980278 16 O 4.223613 5.871281 5.868815 4.097123 4.234818 17 O 4.948558 5.602070 4.748084 3.069332 4.560438 18 C 4.910481 4.916743 3.849332 2.936715 4.723391 19 O 5.998689 5.661730 4.221002 3.557801 5.697804 20 H 3.788087 3.007105 2.728411 3.475524 4.419656 11 12 13 14 15 11 H 0.000000 12 C 3.283954 0.000000 13 C 2.645109 1.361821 0.000000 14 H 3.246158 2.219853 1.077496 0.000000 15 C 2.417454 2.271939 1.495425 2.203632 0.000000 16 O 2.496932 3.428522 2.435816 2.811912 1.188453 17 O 3.207654 2.306788 2.338171 3.245472 1.382661 18 C 3.759179 1.473351 2.293526 3.238546 2.248446 19 O 4.859930 2.421723 3.425007 4.298754 3.359381 20 H 4.042903 1.074656 2.168008 2.720748 3.320529 16 17 18 19 20 16 O 0.000000 17 O 2.244248 0.000000 18 C 3.377671 1.396111 0.000000 19 O 4.428462 2.258050 1.184999 0.000000 20 H 4.452838 3.333853 2.256991 2.851719 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 1.454174 -0.956860 0.874954 2 6 0 1.098748 0.468606 1.160982 3 6 0 1.963089 1.254687 0.423021 4 6 0 2.560596 0.444499 -0.575286 5 6 0 2.051561 -0.833694 -0.499571 6 1 0 2.432498 -1.634438 -1.116528 7 1 0 3.214052 0.804680 -1.355615 8 1 0 2.067156 2.326211 0.507400 9 1 0 0.498110 0.738806 2.018016 10 1 0 2.298406 -1.162941 1.546259 11 1 0 0.706668 -1.711952 1.080680 12 6 0 -0.308328 0.749735 -0.841359 13 6 0 -0.316325 -0.590038 -1.085283 14 1 0 -0.149518 -1.138562 -1.997585 15 6 0 -1.313329 -1.158296 -0.126450 16 8 0 -1.540530 -2.289586 0.158123 17 8 0 -2.005098 -0.114863 0.460453 18 6 0 -1.526778 1.079545 -0.081512 19 8 0 -2.120649 2.098858 0.030479 20 1 0 0.282390 1.473834 -1.372038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5128114 0.9277226 0.6994765 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 696.4780355051 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 8.78D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.004440 -0.004063 0.009008 Ang= -1.24 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.332512092 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003794033 0.009435002 0.002279455 2 6 0.012312138 -0.022259045 0.005083847 3 6 -0.016279382 0.000680314 -0.005323281 4 6 0.004050916 0.012488437 -0.010174850 5 6 0.014694226 -0.026668657 0.005999289 6 1 -0.004399819 0.001175604 -0.003892065 7 1 0.000047518 -0.000143697 0.000411052 8 1 -0.000169706 -0.000578848 -0.000003102 9 1 0.001074581 -0.000436696 0.005499146 10 1 -0.000600073 -0.000673287 -0.000670464 11 1 0.000531712 0.003922033 -0.000674708 12 6 0.004301570 0.017374990 -0.012473984 13 6 -0.016758640 0.017065110 0.012254485 14 1 0.009890528 -0.012047020 0.000084647 15 6 -0.002025314 0.004710337 0.001326061 16 8 0.001341234 0.001480473 -0.000723977 17 8 0.003408198 -0.001280901 0.002673488 18 6 -0.003713542 -0.003989581 -0.007748584 19 8 0.000436665 -0.004524530 0.001821550 20 1 -0.004348776 0.004269961 0.004251996 ------------------------------------------------------------------- Cartesian Forces: Max 0.026668657 RMS 0.008228896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012658337 RMS 0.002916090 Search for a saddle point. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01338 0.01246 0.01416 0.01802 0.01938 Eigenvalues --- 0.02071 0.02085 0.02480 0.03093 0.03241 Eigenvalues --- 0.03654 0.03807 0.04408 0.04800 0.04987 Eigenvalues --- 0.05400 0.06388 0.06607 0.06704 0.06862 Eigenvalues --- 0.06950 0.07007 0.08045 0.09508 0.09862 Eigenvalues --- 0.10537 0.12682 0.12905 0.15694 0.15843 Eigenvalues --- 0.16146 0.20951 0.24852 0.25004 0.25581 Eigenvalues --- 0.27674 0.32161 0.32698 0.33408 0.34848 Eigenvalues --- 0.35120 0.35407 0.35408 0.35440 0.35445 Eigenvalues --- 0.35956 0.35977 0.38350 0.40399 0.42873 Eigenvalues --- 0.43910 0.44859 1.04145 1.04162 Eigenvectors required to have negative eigenvalues: R7 R13 D45 D46 D44 1 0.39782 0.38300 0.18035 0.17812 0.17768 D48 D49 D47 D28 D29 1 0.16668 0.16446 0.16401 0.16334 0.15963 RFO step: Lambda0=6.921806981D-03 Lambda=-1.37361442D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10876706 RMS(Int)= 0.00425125 Iteration 2 RMS(Cart)= 0.00543984 RMS(Int)= 0.00169023 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00169023 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00169023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82834 0.00077 0.00000 0.00995 0.00913 2.83747 R2 2.84174 -0.00177 0.00000 -0.00700 -0.00545 2.83629 R3 2.07513 0.00067 0.00000 -0.00054 -0.00054 2.07459 R4 2.04515 0.00156 0.00000 0.00064 0.00064 2.04579 R5 2.61138 -0.01266 0.00000 -0.00385 -0.00220 2.60918 R6 2.04255 -0.00013 0.00000 -0.00004 -0.00004 2.04251 R7 4.65512 0.01255 0.00000 -0.10026 -0.10079 4.55433 R8 2.67917 0.00845 0.00000 -0.01447 -0.01251 2.66667 R9 2.04065 0.00013 0.00000 -0.00021 -0.00021 2.04044 R10 2.60387 -0.00928 0.00000 0.00984 0.00948 2.61335 R11 2.04025 0.00020 0.00000 0.00010 0.00010 2.04035 R12 2.04138 -0.00021 0.00000 -0.00020 -0.00020 2.04117 R13 4.63246 0.01122 0.00000 -0.08996 -0.09184 4.54061 R14 2.57347 -0.00921 0.00000 0.01664 0.01497 2.58844 R15 2.78423 0.00004 0.00000 0.00107 0.00085 2.78508 R16 2.03081 0.00010 0.00000 0.00054 0.00054 2.03134 R17 2.03617 -0.00010 0.00000 -0.00094 -0.00094 2.03523 R18 2.82594 -0.00018 0.00000 -0.00381 -0.00458 2.82136 R19 2.24585 0.00045 0.00000 0.00006 0.00006 2.24591 R20 2.61285 -0.00168 0.00000 -0.00194 -0.00069 2.61216 R21 2.63827 -0.00464 0.00000 -0.00932 -0.00775 2.63051 R22 2.23932 0.00045 0.00000 0.00163 0.00163 2.24096 A1 1.76299 0.00130 0.00000 -0.00363 -0.00272 1.76027 A2 1.81778 -0.00105 0.00000 -0.00145 -0.00013 1.81765 A3 2.05348 0.00061 0.00000 0.00808 0.00635 2.05982 A4 1.84288 -0.00176 0.00000 0.00222 0.00189 1.84477 A5 2.10051 -0.00042 0.00000 -0.00681 -0.00677 2.09374 A6 1.85862 0.00088 0.00000 0.00176 0.00182 1.86044 A7 1.86626 0.00034 0.00000 -0.00133 -0.00257 1.86370 A8 2.11950 0.00200 0.00000 0.00256 0.00320 2.12270 A9 1.65991 -0.00304 0.00000 0.01263 0.00877 1.66868 A10 2.25082 -0.00163 0.00000 -0.01050 -0.01012 2.24070 A11 1.42859 0.00143 0.00000 0.04590 0.04687 1.47546 A12 1.87399 -0.00084 0.00000 -0.02524 -0.02356 1.85043 A13 1.89080 0.00079 0.00000 -0.00317 -0.00223 1.88856 A14 2.19322 -0.00062 0.00000 0.00016 -0.00022 2.19300 A15 2.19130 -0.00012 0.00000 0.00243 0.00177 2.19308 A16 1.91316 -0.00068 0.00000 0.00677 0.00568 1.91885 A17 2.18140 0.00013 0.00000 -0.00218 -0.00174 2.17966 A18 2.18069 0.00069 0.00000 -0.00352 -0.00303 2.17766 A19 1.84727 0.00054 0.00000 -0.00579 -0.00564 1.84163 A20 2.21606 -0.00114 0.00000 -0.00317 -0.00361 2.21245 A21 1.41295 -0.00101 0.00000 0.04735 0.04623 1.45918 A22 2.12464 0.00202 0.00000 0.00692 0.00750 2.13214 A23 1.82504 -0.00187 0.00000 -0.01359 -0.01658 1.80846 A24 1.85235 -0.00064 0.00000 -0.02437 -0.02174 1.83061 A25 1.60748 0.00096 0.00000 0.06032 0.05565 1.66313 A26 1.64960 -0.00262 0.00000 -0.01837 -0.01307 1.63652 A27 1.73586 -0.00075 0.00000 -0.01077 -0.01225 1.72360 A28 1.88362 0.00173 0.00000 0.00756 0.00613 1.88974 A29 2.18666 0.00056 0.00000 -0.00631 -0.00532 2.18134 A30 2.16328 -0.00144 0.00000 -0.01045 -0.01022 2.15306 A31 1.62013 0.00202 0.00000 0.05086 0.04737 1.66751 A32 1.57296 -0.00274 0.00000 0.00135 0.00560 1.57856 A33 2.04095 -0.00146 0.00000 -0.04422 -0.04603 1.99493 A34 2.28046 -0.00024 0.00000 -0.00588 -0.00701 2.27345 A35 1.83684 -0.00018 0.00000 -0.00425 -0.00220 1.83464 A36 2.04052 0.00156 0.00000 0.00235 0.00149 2.04201 A37 2.26882 -0.00201 0.00000 -0.00430 -0.00434 2.26448 A38 1.89543 0.00061 0.00000 0.01152 0.00893 1.90436 A39 2.11890 0.00138 0.00000 -0.00660 -0.00654 2.11236 A40 1.88540 -0.00125 0.00000 0.00057 0.00127 1.88667 A41 1.86714 0.00038 0.00000 0.00890 0.00766 1.87481 A42 2.28596 -0.00179 0.00000 -0.00491 -0.00465 2.28132 A43 2.12647 0.00142 0.00000 -0.00677 -0.00634 2.12014 D1 -0.46626 0.00340 0.00000 -0.01755 -0.01736 -0.48363 D2 2.97151 0.00157 0.00000 0.01303 0.01256 2.98407 D3 0.98269 0.00402 0.00000 0.03416 0.03413 1.01682 D4 1.44233 0.00165 0.00000 -0.01682 -0.01628 1.42605 D5 -1.40308 -0.00018 0.00000 0.01377 0.01364 -1.38944 D6 2.89129 0.00227 0.00000 0.03489 0.03521 2.92650 D7 -2.78910 0.00234 0.00000 -0.01114 -0.01050 -2.79960 D8 0.64868 0.00051 0.00000 0.01944 0.01942 0.66810 D9 -1.34014 0.00296 0.00000 0.04057 0.04099 -1.29915 D10 0.48047 -0.00368 0.00000 0.00573 0.00642 0.48689 D11 -3.11697 0.00014 0.00000 0.00298 0.00454 -3.11242 D12 -1.31170 -0.00142 0.00000 0.00727 0.01136 -1.30034 D13 -1.40854 -0.00249 0.00000 0.00794 0.00698 -1.40157 D14 1.27721 0.00133 0.00000 0.00519 0.00510 1.28231 D15 3.08248 -0.00023 0.00000 0.00948 0.01192 3.09439 D16 2.77461 -0.00191 0.00000 0.00826 0.00745 2.78206 D17 -0.82282 0.00191 0.00000 0.00551 0.00558 -0.81725 D18 0.98244 0.00035 0.00000 0.00980 0.01239 0.99483 D19 0.28875 -0.00221 0.00000 0.01900 0.01861 0.30736 D20 -2.98160 -0.00179 0.00000 0.01443 0.01330 -2.96830 D21 3.10433 0.00068 0.00000 -0.01148 -0.01082 3.09351 D22 -0.16603 0.00110 0.00000 -0.01605 -0.01612 -0.18215 D23 -1.33247 0.00061 0.00000 -0.00813 -0.00474 -1.33721 D24 1.68036 0.00103 0.00000 -0.01271 -0.01005 1.67032 D25 0.21194 -0.00202 0.00000 -0.15464 -0.15452 0.05742 D26 2.09983 -0.00036 0.00000 -0.14249 -0.14410 1.95573 D27 -1.99256 -0.00270 0.00000 -0.16044 -0.16034 -2.15290 D28 2.06917 -0.00123 0.00000 -0.15520 -0.15502 1.91415 D29 -2.32612 0.00044 0.00000 -0.14305 -0.14461 -2.47073 D30 -0.13533 -0.00190 0.00000 -0.16100 -0.16085 -0.29617 D31 -1.97346 -0.00259 0.00000 -0.15475 -0.15413 -2.12759 D32 -0.08557 -0.00092 0.00000 -0.14260 -0.14372 -0.22929 D33 2.10522 -0.00326 0.00000 -0.16055 -0.15996 1.94527 D34 0.03145 -0.00048 0.00000 -0.01465 -0.01415 0.01730 D35 3.04329 0.00067 0.00000 -0.00608 -0.00660 3.03669 D36 -2.98156 -0.00086 0.00000 -0.00987 -0.00866 -2.99022 D37 0.03029 0.00030 0.00000 -0.00131 -0.00111 0.02917 D38 -0.33480 0.00277 0.00000 0.00257 0.00228 -0.33252 D39 -3.05007 0.00019 0.00000 0.00814 0.00740 -3.04267 D40 1.14076 0.00134 0.00000 0.04812 0.04580 1.18656 D41 2.93647 0.00166 0.00000 -0.00611 -0.00538 2.93110 D42 0.22120 -0.00091 0.00000 -0.00054 -0.00026 0.22095 D43 -1.87115 0.00023 0.00000 0.03944 0.03815 -1.83300 D44 1.49666 -0.00075 0.00000 -0.15464 -0.15406 1.34261 D45 -2.50488 -0.00108 0.00000 -0.15814 -0.15726 -2.66213 D46 -0.40025 -0.00133 0.00000 -0.16801 -0.16561 -0.56586 D47 -0.32084 -0.00126 0.00000 -0.16076 -0.15986 -0.48071 D48 1.96080 -0.00159 0.00000 -0.16426 -0.16306 1.79774 D49 -2.21776 -0.00184 0.00000 -0.17413 -0.17142 -2.38917 D50 -2.58726 -0.00220 0.00000 -0.14681 -0.14726 -2.73452 D51 -0.30561 -0.00253 0.00000 -0.15031 -0.15046 -0.45607 D52 1.79901 -0.00278 0.00000 -0.16018 -0.15881 1.64020 D53 -0.70665 0.00254 0.00000 0.09603 0.10290 -0.60375 D54 -2.32273 0.00445 0.00000 0.05092 0.05568 -2.26705 D55 1.36888 0.00164 0.00000 0.06563 0.06996 1.43884 D56 -2.37225 0.00487 0.00000 0.09506 0.09749 -2.27476 D57 2.29486 0.00678 0.00000 0.04996 0.05027 2.34513 D58 -0.29672 0.00397 0.00000 0.06466 0.06455 -0.23217 D59 1.09355 0.00243 0.00000 0.12573 0.12758 1.22113 D60 -0.52253 0.00434 0.00000 0.08062 0.08036 -0.44217 D61 -3.11411 0.00153 0.00000 0.09533 0.09465 -3.01946 D62 -1.31583 -0.00314 0.00000 -0.12575 -0.12358 -1.43942 D63 1.91784 -0.00338 0.00000 -0.09016 -0.08792 1.82992 D64 0.31921 -0.00281 0.00000 -0.06736 -0.06850 0.25071 D65 -2.73030 -0.00305 0.00000 -0.03177 -0.03284 -2.76314 D66 -3.14121 0.00004 0.00000 -0.09663 -0.09694 3.04503 D67 0.09246 -0.00021 0.00000 -0.06104 -0.06128 0.03118 D68 -1.18291 0.00079 0.00000 -0.07708 -0.08026 -1.26318 D69 1.94948 -0.00156 0.00000 0.00130 -0.00256 1.94692 D70 -2.95079 -0.00094 0.00000 -0.11809 -0.11703 -3.06782 D71 0.18159 -0.00329 0.00000 -0.03971 -0.03932 0.14227 D72 0.65161 -0.00272 0.00000 -0.10308 -0.10202 0.54959 D73 -2.49919 -0.00507 0.00000 -0.02470 -0.02431 -2.52350 D74 0.01747 0.00154 0.00000 -0.00362 -0.00415 0.01332 D75 -3.13238 -0.00059 0.00000 0.06674 0.06557 -3.06682 D76 -0.19652 0.00128 0.00000 0.04092 0.04196 -0.15456 D77 2.86327 0.00130 0.00000 0.00931 0.01030 2.87357 Item Value Threshold Converged? Maximum Force 0.012658 0.000450 NO RMS Force 0.002916 0.000300 NO Maximum Displacement 0.427652 0.001800 NO RMS Displacement 0.108183 0.001200 NO Predicted change in Energy=-4.249000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339725 0.042732 -0.307146 2 6 0 -0.147016 -0.027815 1.111544 3 6 0 0.974283 -0.071793 1.915995 4 6 0 2.079011 0.369626 1.157024 5 6 0 1.667823 0.715622 -0.117218 6 1 0 2.367558 0.995011 -0.891183 7 1 0 3.072540 0.529808 1.548180 8 1 0 0.980625 -0.277042 2.976043 9 1 0 -1.156342 -0.332258 1.349903 10 1 0 0.568949 -0.999654 -0.564253 11 1 0 -0.346234 0.403915 -1.062788 12 6 0 -0.057084 2.347399 1.509799 13 6 0 0.322291 2.674921 0.235045 14 1 0 1.127176 3.300420 -0.112575 15 6 0 -0.944919 2.700025 -0.554007 16 8 0 -1.111746 2.869062 -1.718522 17 8 0 -2.017668 2.572890 0.308425 18 6 0 -1.521300 2.484935 1.605949 19 8 0 -2.223487 2.638111 2.549209 20 1 0 0.593891 2.345343 2.365208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501524 0.000000 3 C 2.314765 1.380720 0.000000 4 C 2.296905 2.261686 1.411139 0.000000 5 C 1.500900 2.314345 2.288007 1.382925 0.000000 6 H 2.315176 3.373451 3.310519 2.160906 1.080143 7 H 3.338826 3.296534 2.213571 1.079704 2.186620 8 H 3.360408 2.193182 1.079754 2.221140 3.320525 9 H 2.263768 1.080852 2.219880 3.316226 3.350583 10 H 1.097824 2.065278 2.678965 2.667960 2.085555 11 H 1.082584 2.225713 3.292904 3.287941 2.246707 12 C 2.961459 2.410049 2.661053 2.932395 2.878400 13 C 2.687507 2.879806 3.285594 3.041462 2.402789 14 H 3.357151 3.768180 3.938311 3.332780 2.640738 15 C 2.961833 3.294210 4.179381 4.183604 3.309843 16 O 3.476621 4.163157 5.119557 4.969595 3.863610 17 O 3.512539 3.302727 4.304695 4.728348 4.148911 18 C 3.617693 2.906373 3.586212 4.199798 4.033643 19 O 4.633013 3.672298 4.239136 5.059219 5.093927 20 H 3.536678 2.784330 2.487778 2.751135 3.157809 6 7 8 9 10 6 H 0.000000 7 H 2.581454 0.000000 8 H 4.300830 2.658178 0.000000 9 H 4.382007 4.320407 2.685891 0.000000 10 H 2.705655 3.615190 3.636667 2.661963 0.000000 11 H 2.782717 4.303606 4.305394 2.649397 1.748172 12 C 3.670499 3.619345 3.180315 2.900775 3.987026 13 C 2.876387 3.726889 4.081735 3.531627 3.768583 14 H 2.731243 3.770787 4.728559 4.533172 4.359618 15 C 3.740757 5.026829 5.003189 3.586686 3.997440 16 O 4.037588 5.801009 6.026187 4.434599 4.373104 17 O 4.812377 5.623291 4.922201 3.204129 4.496135 18 C 4.855797 4.992917 3.970554 2.852250 4.606657 19 O 5.967728 5.787478 4.352773 3.376421 5.542985 20 H 3.946311 3.179214 2.720218 3.356144 4.446501 11 12 13 14 15 11 H 0.000000 12 C 3.237120 0.000000 13 C 2.699771 1.369743 0.000000 14 H 3.385791 2.223245 1.077000 0.000000 15 C 2.426809 2.274180 1.493002 2.202025 0.000000 16 O 2.663259 3.436059 2.431167 2.788890 1.188486 17 O 3.062413 2.310419 2.343332 3.255240 1.382297 18 C 3.582399 1.473801 2.305277 3.260792 2.245861 19 O 4.643515 2.420370 3.440596 4.330208 3.356862 20 H 4.050202 1.074940 2.172552 2.708500 3.318968 16 17 18 19 20 16 O 0.000000 17 O 2.239849 0.000000 18 C 3.371557 1.392008 0.000000 19 O 4.416201 2.251162 1.185863 0.000000 20 H 4.456492 3.332023 2.251664 2.838519 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 1.367888 -0.828318 1.038051 2 6 0 1.154701 0.657708 1.067260 3 6 0 2.094851 1.212018 0.221538 4 6 0 2.586811 0.191753 -0.620097 5 6 0 1.952439 -1.003138 -0.333240 6 1 0 2.241487 -1.933870 -0.798964 7 1 0 3.265849 0.345791 -1.445288 8 1 0 2.314739 2.265067 0.128775 9 1 0 0.605927 1.135886 1.866280 10 1 0 2.197334 -0.994133 1.737867 11 1 0 0.555665 -1.465129 1.364783 12 6 0 -0.286036 0.726961 -0.863496 13 6 0 -0.309618 -0.629516 -1.052199 14 1 0 -0.132282 -1.211811 -1.940689 15 6 0 -1.346870 -1.136352 -0.105479 16 8 0 -1.672937 -2.253040 0.137804 17 8 0 -2.010327 -0.061818 0.456612 18 6 0 -1.476898 1.105620 -0.082117 19 8 0 -2.035103 2.146748 0.021466 20 1 0 0.274611 1.422661 -1.461136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5167201 0.9267150 0.6962952 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 696.4212300658 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 8.39D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999181 0.034560 0.000014 0.021065 Ang= 4.64 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.338503856 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005040009 0.008277373 0.003626487 2 6 0.006927303 -0.017615839 -0.000369356 3 6 -0.011307718 0.001599919 -0.002555391 4 6 0.005658059 0.011640122 -0.009148023 5 6 0.012173515 -0.021571982 0.006489323 6 1 -0.004145382 0.000645837 -0.003092176 7 1 0.000105701 -0.000109987 0.000357001 8 1 0.000016579 -0.000480106 -0.000029375 9 1 0.001366359 -0.000626809 0.004765136 10 1 -0.000956815 -0.000616026 -0.000823251 11 1 -0.000576158 0.003949828 -0.000338323 12 6 0.006199096 0.013074007 -0.013924274 13 6 -0.016201344 0.008321383 0.014255900 14 1 0.007499947 -0.009351132 0.000901063 15 6 -0.001493947 0.011055274 -0.001702123 16 8 0.001902501 -0.002203532 -0.001735866 17 8 0.004849575 -0.006735441 0.002389213 18 6 -0.001980272 0.005179541 -0.005171461 19 8 -0.000142997 -0.006587465 0.002456538 20 1 -0.004853994 0.002155036 0.003648956 ------------------------------------------------------------------- Cartesian Forces: Max 0.021571982 RMS 0.007099818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010352120 RMS 0.002500407 Search for a saddle point. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00502 0.00830 0.01418 0.01566 0.01965 Eigenvalues --- 0.02072 0.02083 0.02465 0.02800 0.03112 Eigenvalues --- 0.03625 0.03685 0.04384 0.04655 0.05007 Eigenvalues --- 0.05387 0.06399 0.06654 0.06734 0.06882 Eigenvalues --- 0.06986 0.07057 0.08051 0.09567 0.09987 Eigenvalues --- 0.10613 0.12894 0.13058 0.15695 0.15842 Eigenvalues --- 0.16246 0.21078 0.24714 0.24897 0.25692 Eigenvalues --- 0.27774 0.32191 0.32780 0.33408 0.34845 Eigenvalues --- 0.35336 0.35407 0.35408 0.35440 0.35446 Eigenvalues --- 0.35956 0.35978 0.38412 0.40623 0.43021 Eigenvalues --- 0.43908 0.44692 1.04143 1.04162 Eigenvectors required to have negative eigenvalues: R13 R7 D49 D48 D46 1 0.32528 0.31914 0.19938 0.19606 0.19589 D45 D30 D47 D28 D44 1 0.19257 0.19134 0.18734 0.18465 0.18385 RFO step: Lambda0=6.884808852D-05 Lambda=-1.80463056D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.06794023 RMS(Int)= 0.00330736 Iteration 2 RMS(Cart)= 0.00367845 RMS(Int)= 0.00104563 Iteration 3 RMS(Cart)= 0.00001065 RMS(Int)= 0.00104560 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83747 -0.00200 0.00000 -0.01142 -0.01152 2.82595 R2 2.83629 0.00040 0.00000 -0.00111 -0.00111 2.83518 R3 2.07459 0.00058 0.00000 0.00171 0.00171 2.07629 R4 2.04579 0.00191 0.00000 0.00872 0.00872 2.05450 R5 2.60918 -0.00696 0.00000 -0.01531 -0.01554 2.59364 R6 2.04251 -0.00006 0.00000 -0.00010 -0.00010 2.04241 R7 4.55433 0.00859 0.00000 0.18041 0.18054 4.73488 R8 2.66667 0.00708 0.00000 0.01773 0.01789 2.68455 R9 2.04044 0.00006 0.00000 -0.00001 -0.00001 2.04043 R10 2.61335 -0.00834 0.00000 -0.02766 -0.02734 2.58601 R11 2.04035 0.00022 0.00000 0.00119 0.00119 2.04153 R12 2.04117 -0.00030 0.00000 -0.00201 -0.00201 2.03917 R13 4.54061 0.00711 0.00000 0.16980 0.16994 4.71055 R14 2.58844 -0.01035 0.00000 -0.02791 -0.02901 2.55942 R15 2.78508 -0.00068 0.00000 -0.00367 -0.00309 2.78199 R16 2.03134 -0.00005 0.00000 0.00038 0.00038 2.03172 R17 2.03523 -0.00012 0.00000 -0.00123 -0.00123 2.03400 R18 2.82136 -0.00059 0.00000 -0.00889 -0.00969 2.81167 R19 2.24591 0.00112 0.00000 0.00216 0.00216 2.24807 R20 2.61216 -0.00122 0.00000 -0.00162 -0.00162 2.61054 R21 2.63051 -0.00298 0.00000 -0.01112 -0.01040 2.62011 R22 2.24096 0.00119 0.00000 0.00363 0.00363 2.24459 A1 1.76027 0.00090 0.00000 0.01089 0.00863 1.76891 A2 1.81765 -0.00085 0.00000 -0.01327 -0.01354 1.80410 A3 2.05982 0.00012 0.00000 0.00798 0.00959 2.06941 A4 1.84477 -0.00162 0.00000 -0.01808 -0.01681 1.82797 A5 2.09374 0.00029 0.00000 0.00151 0.00130 2.09504 A6 1.86044 0.00074 0.00000 0.00551 0.00517 1.86561 A7 1.86370 0.00019 0.00000 0.01663 0.01529 1.87898 A8 2.12270 0.00176 0.00000 0.02033 0.01967 2.14237 A9 1.66868 -0.00303 0.00000 -0.04591 -0.04667 1.62201 A10 2.24070 -0.00115 0.00000 -0.01451 -0.01486 2.22585 A11 1.47546 0.00076 0.00000 0.00501 0.00568 1.48114 A12 1.85043 -0.00028 0.00000 -0.02217 -0.02148 1.82894 A13 1.88856 0.00117 0.00000 0.01326 0.01214 1.90070 A14 2.19300 -0.00062 0.00000 -0.00536 -0.00498 2.18802 A15 2.19308 -0.00051 0.00000 -0.00553 -0.00498 2.18810 A16 1.91885 -0.00185 0.00000 -0.01064 -0.01132 1.90752 A17 2.17966 0.00072 0.00000 0.00554 0.00555 2.18522 A18 2.17766 0.00123 0.00000 0.00845 0.00868 2.18634 A19 1.84163 0.00190 0.00000 0.03441 0.03267 1.87430 A20 2.21245 -0.00106 0.00000 -0.01733 -0.01934 2.19311 A21 1.45918 -0.00229 0.00000 -0.03305 -0.03355 1.42563 A22 2.13214 0.00057 0.00000 0.02771 0.02636 2.15850 A23 1.80846 -0.00069 0.00000 -0.02864 -0.02821 1.78025 A24 1.83061 -0.00020 0.00000 -0.03463 -0.03469 1.79592 A25 1.66313 0.00044 0.00000 0.00588 0.00450 1.66763 A26 1.63652 -0.00338 0.00000 -0.06607 -0.06552 1.57100 A27 1.72360 0.00012 0.00000 -0.01717 -0.01681 1.70679 A28 1.88974 0.00188 0.00000 0.00733 0.00599 1.89574 A29 2.18134 0.00079 0.00000 0.02727 0.02732 2.20866 A30 2.15306 -0.00169 0.00000 -0.00716 -0.00919 2.14387 A31 1.66751 0.00170 0.00000 0.02087 0.02061 1.68811 A32 1.57856 -0.00210 0.00000 -0.05452 -0.05452 1.52404 A33 1.99493 -0.00264 0.00000 -0.03438 -0.03349 1.96144 A34 2.27345 -0.00067 0.00000 -0.00100 -0.00065 2.27280 A35 1.83464 0.00138 0.00000 0.01782 0.01637 1.85101 A36 2.04201 0.00078 0.00000 0.01998 0.01842 2.06043 A37 2.26448 -0.00119 0.00000 -0.00486 -0.00641 2.25806 A38 1.90436 -0.00167 0.00000 -0.00754 -0.01224 1.89212 A39 2.11236 0.00312 0.00000 0.02036 0.01858 2.13093 A40 1.88667 0.00030 0.00000 0.00456 0.00400 1.89067 A41 1.87481 -0.00139 0.00000 -0.00457 -0.00704 1.86777 A42 2.28132 -0.00089 0.00000 -0.00022 -0.00246 2.27886 A43 2.12014 0.00263 0.00000 0.01866 0.01642 2.13656 D1 -0.48363 0.00374 0.00000 0.10184 0.10129 -0.38234 D2 2.98407 0.00180 0.00000 0.04243 0.04096 3.02503 D3 1.01682 0.00366 0.00000 0.09482 0.09378 1.11061 D4 1.42605 0.00206 0.00000 0.08224 0.08218 1.50823 D5 -1.38944 0.00012 0.00000 0.02282 0.02185 -1.36759 D6 2.92650 0.00197 0.00000 0.07521 0.07467 3.00117 D7 -2.79960 0.00244 0.00000 0.08399 0.08411 -2.71549 D8 0.66810 0.00050 0.00000 0.02457 0.02378 0.69188 D9 -1.29915 0.00236 0.00000 0.07696 0.07660 -1.22255 D10 0.48689 -0.00318 0.00000 -0.09860 -0.09967 0.38721 D11 -3.11242 0.00025 0.00000 0.01059 0.00909 -3.10333 D12 -1.30034 -0.00177 0.00000 -0.05840 -0.05855 -1.35889 D13 -1.40157 -0.00211 0.00000 -0.08286 -0.08317 -1.48474 D14 1.28231 0.00132 0.00000 0.02633 0.02559 1.30790 D15 3.09439 -0.00070 0.00000 -0.04267 -0.04205 3.05235 D16 2.78206 -0.00195 0.00000 -0.07616 -0.07699 2.70507 D17 -0.81725 0.00149 0.00000 0.03303 0.03177 -0.78547 D18 0.99483 -0.00054 0.00000 -0.03597 -0.03587 0.95897 D19 0.30736 -0.00204 0.00000 -0.05943 -0.05953 0.24783 D20 -2.96830 -0.00178 0.00000 -0.04119 -0.04140 -3.00970 D21 3.09351 0.00083 0.00000 0.01470 0.01361 3.10712 D22 -0.18215 0.00109 0.00000 0.03294 0.03174 -0.15041 D23 -1.33721 0.00092 0.00000 -0.01162 -0.01108 -1.34829 D24 1.67032 0.00118 0.00000 0.00663 0.00705 1.67737 D25 0.05742 -0.00166 0.00000 -0.07452 -0.07355 -0.01613 D26 1.95573 -0.00012 0.00000 -0.07448 -0.07451 1.88122 D27 -2.15290 -0.00263 0.00000 -0.10040 -0.09914 -2.25204 D28 1.91415 -0.00120 0.00000 -0.05415 -0.05443 1.85972 D29 -2.47073 0.00034 0.00000 -0.05410 -0.05539 -2.52612 D30 -0.29617 -0.00216 0.00000 -0.08002 -0.08002 -0.37619 D31 -2.12759 -0.00221 0.00000 -0.07021 -0.07043 -2.19802 D32 -0.22929 -0.00067 0.00000 -0.07016 -0.07139 -0.30068 D33 1.94527 -0.00317 0.00000 -0.09608 -0.09602 1.84925 D34 0.01730 -0.00038 0.00000 -0.00776 -0.00807 0.00923 D35 3.03669 0.00052 0.00000 0.02181 0.02093 3.05762 D36 -2.99022 -0.00063 0.00000 -0.02602 -0.02621 -3.01642 D37 0.02917 0.00027 0.00000 0.00354 0.00279 0.03197 D38 -0.33252 0.00278 0.00000 0.07082 0.07141 -0.26111 D39 -3.04267 0.00010 0.00000 -0.01724 -0.01967 -3.06234 D40 1.18656 0.00059 0.00000 0.03595 0.03461 1.22117 D41 2.93110 0.00192 0.00000 0.04155 0.04266 2.97376 D42 0.22095 -0.00076 0.00000 -0.04652 -0.04842 0.17252 D43 -1.83300 -0.00026 0.00000 0.00667 0.00585 -1.82715 D44 1.34261 -0.00004 0.00000 -0.03372 -0.03540 1.30721 D45 -2.66213 -0.00084 0.00000 -0.04011 -0.04148 -2.70362 D46 -0.56586 -0.00178 0.00000 -0.05553 -0.05498 -0.62084 D47 -0.48071 -0.00153 0.00000 -0.06338 -0.06430 -0.54500 D48 1.79774 -0.00233 0.00000 -0.06977 -0.07038 1.72736 D49 -2.38917 -0.00327 0.00000 -0.08520 -0.08387 -2.47305 D50 -2.73452 -0.00172 0.00000 -0.06182 -0.06309 -2.79760 D51 -0.45607 -0.00252 0.00000 -0.06821 -0.06917 -0.52524 D52 1.64020 -0.00346 0.00000 -0.08364 -0.08266 1.55754 D53 -0.60375 0.00110 0.00000 0.05679 0.05639 -0.54736 D54 -2.26705 0.00254 0.00000 0.11111 0.11085 -2.15620 D55 1.43884 -0.00077 0.00000 0.03194 0.03230 1.47114 D56 -2.27476 0.00430 0.00000 0.12393 0.12365 -2.15111 D57 2.34513 0.00574 0.00000 0.17825 0.17811 2.52323 D58 -0.23217 0.00243 0.00000 0.09909 0.09956 -0.13261 D59 1.22113 0.00181 0.00000 0.04725 0.04627 1.26741 D60 -0.44217 0.00324 0.00000 0.10157 0.10074 -0.34143 D61 -3.01946 -0.00007 0.00000 0.02240 0.02218 -2.99728 D62 -1.43942 -0.00044 0.00000 -0.01631 -0.01478 -1.45419 D63 1.82992 -0.00389 0.00000 -0.14492 -0.14327 1.68665 D64 0.25071 -0.00093 0.00000 -0.03181 -0.03183 0.21888 D65 -2.76314 -0.00438 0.00000 -0.16041 -0.16032 -2.92347 D66 3.04503 0.00212 0.00000 0.05184 0.05097 3.09600 D67 0.03118 -0.00133 0.00000 -0.07677 -0.07753 -0.04635 D68 -1.26318 0.00299 0.00000 0.01916 0.01788 -1.24530 D69 1.94692 -0.00170 0.00000 -0.11858 -0.11970 1.82721 D70 -3.06782 0.00130 0.00000 -0.00128 -0.00120 -3.06902 D71 0.14227 -0.00339 0.00000 -0.13903 -0.13878 0.00350 D72 0.54959 -0.00090 0.00000 -0.06005 -0.06119 0.48839 D73 -2.52350 -0.00558 0.00000 -0.19779 -0.19877 -2.72228 D74 0.01332 0.00302 0.00000 0.12209 0.12157 0.13489 D75 -3.06682 -0.00101 0.00000 -0.00045 -0.00291 -3.06972 D76 -0.15456 -0.00089 0.00000 -0.05806 -0.05833 -0.21289 D77 2.87357 0.00190 0.00000 0.05472 0.05581 2.92938 Item Value Threshold Converged? Maximum Force 0.010352 0.000450 NO RMS Force 0.002500 0.000300 NO Maximum Displacement 0.367861 0.001800 NO RMS Displacement 0.067924 0.001200 NO Predicted change in Energy=-1.345035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290606 0.063695 -0.271442 2 6 0 -0.129855 -0.054634 1.158774 3 6 0 1.007198 -0.066753 1.927347 4 6 0 2.104116 0.362325 1.133129 5 6 0 1.661666 0.655803 -0.128133 6 1 0 2.313847 0.936162 -0.940829 7 1 0 3.109863 0.521332 1.494115 8 1 0 1.041533 -0.257725 2.989521 9 1 0 -1.126313 -0.352840 1.452481 10 1 0 0.466280 -0.978528 -0.571631 11 1 0 -0.411805 0.484353 -0.986747 12 6 0 -0.073198 2.424901 1.514694 13 6 0 0.331643 2.728317 0.258346 14 1 0 1.190197 3.281978 -0.080574 15 6 0 -0.902132 2.772832 -0.572065 16 8 0 -1.017090 2.936372 -1.744779 17 8 0 -1.984855 2.496081 0.240026 18 6 0 -1.544568 2.453180 1.554065 19 8 0 -2.292987 2.443447 2.476350 20 1 0 0.533932 2.430960 2.401984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495429 0.000000 3 C 2.316288 1.372494 0.000000 4 C 2.313183 2.272694 1.420605 0.000000 5 C 1.500311 2.317412 2.274954 1.368457 0.000000 6 H 2.302776 3.370710 3.307507 2.162077 1.079081 7 H 3.357801 3.307561 2.225923 1.080333 2.178771 8 H 3.361708 2.182894 1.079751 2.227046 3.307396 9 H 2.270039 1.080797 2.204363 3.324022 3.359842 10 H 1.098728 2.050185 2.714556 2.717829 2.072842 11 H 1.087196 2.230081 3.287739 3.292206 2.250754 12 C 2.982939 2.505589 2.746975 3.023327 2.972935 13 C 2.717088 2.961176 3.324809 3.082990 2.492717 14 H 3.347094 3.796248 3.908866 3.291306 2.668584 15 C 2.975302 3.403936 4.237433 4.213758 3.354392 16 O 3.483255 4.261915 5.157617 4.964877 3.871727 17 O 3.369841 3.285007 4.285738 4.697897 4.101132 18 C 3.522780 2.906337 3.605677 4.226317 4.042312 19 O 4.459657 3.557465 4.182551 5.046764 5.061451 20 H 3.579156 2.857334 2.586084 2.890454 3.290054 6 7 8 9 10 6 H 0.000000 7 H 2.595125 0.000000 8 H 4.300209 2.668550 0.000000 9 H 4.384537 4.325633 2.659153 0.000000 10 H 2.686233 3.674971 3.678624 2.650447 0.000000 11 H 2.763225 4.307921 4.298090 2.676051 1.755954 12 C 3.734156 3.708891 3.257947 2.971324 4.028289 13 C 2.928988 3.757181 4.108492 3.611804 3.801011 14 H 2.739613 3.712940 4.687972 4.574755 4.349380 15 C 3.721809 5.043258 5.064287 3.730801 3.993150 16 O 3.967659 5.775343 6.070732 4.588390 4.347770 17 O 4.722987 5.606115 4.929726 3.213020 4.328944 18 C 4.838719 5.039777 4.012163 2.838839 4.509845 19 O 5.930594 5.818084 4.321886 3.198228 5.349173 20 H 4.071476 3.332615 2.798551 3.377502 4.524551 11 12 13 14 15 11 H 0.000000 12 C 3.183958 0.000000 13 C 2.671768 1.354389 0.000000 14 H 3.348771 2.208083 1.076347 0.000000 15 C 2.376871 2.272169 1.487873 2.208763 0.000000 16 O 2.636926 3.431720 2.423815 2.785883 1.189630 17 O 2.833109 2.298756 2.328183 3.286545 1.381439 18 C 3.408101 1.472168 2.296684 3.292096 2.243955 19 O 4.401129 2.419212 3.448098 4.401541 3.366870 20 H 4.020845 1.075140 2.173597 2.705181 3.320259 16 17 18 19 20 16 O 0.000000 17 O 2.251639 0.000000 18 C 3.375512 1.386504 0.000000 19 O 4.437209 2.258066 1.187786 0.000000 20 H 4.456092 3.320029 2.244910 2.827925 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 1.271847 -0.750504 1.099315 2 6 0 1.196433 0.740930 1.020279 3 6 0 2.149635 1.159155 0.125721 4 6 0 2.606930 0.038004 -0.617259 5 6 0 1.938232 -1.081919 -0.203386 6 1 0 2.154540 -2.075554 -0.564378 7 1 0 3.303457 0.079532 -1.442029 8 1 0 2.421521 2.186957 -0.062861 9 1 0 0.672449 1.339439 1.751955 10 1 0 2.044206 -0.925797 1.860850 11 1 0 0.387865 -1.299842 1.413637 12 6 0 -0.324742 0.687157 -0.969976 13 6 0 -0.360859 -0.662994 -1.070750 14 1 0 -0.111342 -1.305178 -1.897711 15 6 0 -1.415037 -1.118193 -0.124564 16 8 0 -1.742658 -2.224560 0.164978 17 8 0 -1.958170 -0.007086 0.490920 18 6 0 -1.447207 1.125532 -0.124293 19 8 0 -1.898566 2.208664 0.059918 20 1 0 0.231071 1.361288 -1.596511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4942355 0.9303877 0.6990542 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 695.6495937787 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 8.17D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999656 0.020623 -0.000079 0.016212 Ang= 3.01 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.352051699 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001043449 0.004179703 0.003943129 2 6 0.006571943 -0.016038933 0.002392983 3 6 -0.013610529 0.002191222 0.000150547 4 6 0.003273538 0.008805070 -0.009094422 5 6 0.010541494 -0.017887030 0.000564497 6 1 -0.002561396 0.000916130 -0.002355912 7 1 -0.000526249 -0.000284277 0.000018061 8 1 0.000006741 -0.000983153 0.000058018 9 1 0.001201645 -0.000172592 0.002789152 10 1 -0.001441883 -0.000701150 -0.002431475 11 1 0.001831417 0.001088946 0.001819158 12 6 0.008463798 0.015793477 -0.007655065 13 6 -0.014046323 0.021568598 0.011784748 14 1 0.006134387 -0.009307734 0.000663354 15 6 0.002906243 -0.007905263 -0.004303473 16 8 -0.001257009 0.003083547 0.002371943 17 8 -0.001880480 0.005907864 -0.000266048 18 6 -0.002836219 -0.010561467 -0.000597847 19 8 0.001323638 -0.000193312 -0.002121327 20 1 -0.003051307 0.000500356 0.002269978 ------------------------------------------------------------------- Cartesian Forces: Max 0.021568598 RMS 0.006787167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009879599 RMS 0.002181026 Search for a saddle point. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00707 0.00177 0.01377 0.01726 0.02071 Eigenvalues --- 0.02079 0.02431 0.02677 0.02788 0.03112 Eigenvalues --- 0.03637 0.03685 0.04372 0.04631 0.05046 Eigenvalues --- 0.05396 0.06409 0.06672 0.06756 0.06848 Eigenvalues --- 0.06972 0.07084 0.08044 0.09546 0.10029 Eigenvalues --- 0.10668 0.12983 0.13088 0.15686 0.15836 Eigenvalues --- 0.16266 0.21185 0.24955 0.25023 0.25748 Eigenvalues --- 0.27784 0.32229 0.32798 0.33408 0.34852 Eigenvalues --- 0.35407 0.35408 0.35440 0.35441 0.35484 Eigenvalues --- 0.35956 0.35978 0.38419 0.40720 0.43113 Eigenvalues --- 0.43924 0.44669 1.04147 1.04162 Eigenvectors required to have negative eigenvalues: R13 R7 D72 D57 D1 1 -0.44822 -0.43481 0.22146 -0.22068 -0.15235 D73 D4 D10 D7 D68 1 0.14806 -0.13539 0.13295 -0.12952 0.12423 RFO step: Lambda0=1.205749276D-02 Lambda=-1.22862273D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.10430463 RMS(Int)= 0.00401644 Iteration 2 RMS(Cart)= 0.00507060 RMS(Int)= 0.00172747 Iteration 3 RMS(Cart)= 0.00000894 RMS(Int)= 0.00172746 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00172746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82595 0.00034 0.00000 -0.00468 -0.00602 2.81993 R2 2.83518 -0.00050 0.00000 0.00302 0.00487 2.84005 R3 2.07629 0.00110 0.00000 0.00154 0.00154 2.07783 R4 2.05450 -0.00196 0.00000 -0.00585 -0.00585 2.04865 R5 2.59364 -0.00882 0.00000 0.00629 0.00808 2.60172 R6 2.04241 -0.00031 0.00000 -0.00057 -0.00057 2.04184 R7 4.73488 0.00988 0.00000 -0.17341 -0.17351 4.56137 R8 2.68455 0.00790 0.00000 -0.00101 0.00048 2.68503 R9 2.04043 0.00022 0.00000 0.00014 0.00014 2.04057 R10 2.58601 -0.00649 0.00000 0.00719 0.00636 2.59237 R11 2.04153 -0.00052 0.00000 -0.00160 -0.00160 2.03993 R12 2.03917 0.00047 0.00000 0.00152 0.00152 2.04069 R13 4.71055 0.00988 0.00000 -0.18119 -0.18305 4.52750 R14 2.55942 -0.00646 0.00000 -0.00127 -0.00157 2.55786 R15 2.78199 0.00251 0.00000 0.00447 0.00500 2.78699 R16 2.03172 0.00015 0.00000 0.00020 0.00020 2.03192 R17 2.03400 -0.00011 0.00000 -0.00089 -0.00089 2.03311 R18 2.81167 0.00107 0.00000 -0.00319 -0.00414 2.80753 R19 2.24807 -0.00180 0.00000 -0.00144 -0.00144 2.24664 R20 2.61054 -0.00068 0.00000 0.00508 0.00517 2.61571 R21 2.62011 -0.00068 0.00000 0.00441 0.00541 2.62553 R22 2.24459 -0.00247 0.00000 -0.00085 -0.00085 2.24374 A1 1.76891 0.00155 0.00000 0.00284 0.00280 1.77171 A2 1.80410 0.00015 0.00000 0.00813 0.00963 1.81373 A3 2.06941 -0.00043 0.00000 -0.00723 -0.00862 2.06079 A4 1.82797 -0.00034 0.00000 0.00764 0.00737 1.83534 A5 2.09504 -0.00075 0.00000 -0.00453 -0.00409 2.09095 A6 1.86561 -0.00011 0.00000 -0.00319 -0.00324 1.86238 A7 1.87898 0.00022 0.00000 -0.01598 -0.01772 1.86126 A8 2.14237 0.00106 0.00000 0.00563 0.00637 2.14874 A9 1.62201 -0.00159 0.00000 0.01814 0.01482 1.63684 A10 2.22585 -0.00082 0.00000 -0.00530 -0.00579 2.22005 A11 1.48114 -0.00048 0.00000 0.04459 0.04556 1.52669 A12 1.82894 0.00026 0.00000 -0.00716 -0.00562 1.82333 A13 1.90070 -0.00013 0.00000 0.00180 0.00257 1.90328 A14 2.18802 -0.00006 0.00000 -0.00311 -0.00351 2.18451 A15 2.18810 0.00025 0.00000 -0.00114 -0.00185 2.18624 A16 1.90752 0.00003 0.00000 -0.00149 -0.00307 1.90445 A17 2.18522 -0.00022 0.00000 0.00076 0.00149 2.18670 A18 2.18634 0.00023 0.00000 0.00089 0.00165 2.18799 A19 1.87430 -0.00063 0.00000 -0.01267 -0.01232 1.86198 A20 2.19311 -0.00012 0.00000 -0.00651 -0.00803 2.18508 A21 1.42563 0.00010 0.00000 0.06466 0.06290 1.48853 A22 2.15850 0.00150 0.00000 0.00487 0.00535 2.16385 A23 1.78025 -0.00221 0.00000 -0.02072 -0.02278 1.75746 A24 1.79592 -0.00026 0.00000 -0.00232 0.00051 1.79643 A25 1.66763 0.00124 0.00000 0.05297 0.04850 1.71614 A26 1.57100 -0.00209 0.00000 0.02039 0.02617 1.59717 A27 1.70679 -0.00114 0.00000 -0.01801 -0.01966 1.68713 A28 1.89574 0.00002 0.00000 -0.00345 -0.00559 1.89015 A29 2.20866 0.00122 0.00000 0.00544 0.00637 2.21503 A30 2.14387 -0.00070 0.00000 -0.01660 -0.01670 2.12716 A31 1.68811 0.00056 0.00000 0.04107 0.03807 1.72618 A32 1.52404 -0.00159 0.00000 0.03864 0.04374 1.56778 A33 1.96144 -0.00199 0.00000 -0.07353 -0.07569 1.88575 A34 2.27280 -0.00024 0.00000 -0.02072 -0.02341 2.24939 A35 1.85101 0.00077 0.00000 0.00954 0.01234 1.86335 A36 2.06043 0.00081 0.00000 0.00068 0.00045 2.06088 A37 2.25806 0.00109 0.00000 0.01126 0.01216 2.27022 A38 1.89212 0.00074 0.00000 -0.00519 -0.00701 1.88511 A39 2.13093 -0.00171 0.00000 -0.00525 -0.00444 2.12650 A40 1.89067 -0.00160 0.00000 0.00524 0.00552 1.89619 A41 1.86777 0.00081 0.00000 0.00107 0.00135 1.86912 A42 2.27886 -0.00005 0.00000 0.00393 0.00378 2.28264 A43 2.13656 -0.00075 0.00000 -0.00499 -0.00514 2.13142 D1 -0.38234 0.00187 0.00000 -0.06001 -0.05959 -0.44193 D2 3.02503 0.00037 0.00000 -0.00234 -0.00257 3.02246 D3 1.11061 0.00086 0.00000 -0.00790 -0.00809 1.10252 D4 1.50823 0.00204 0.00000 -0.04859 -0.04795 1.46028 D5 -1.36759 0.00055 0.00000 0.00908 0.00907 -1.35852 D6 3.00117 0.00104 0.00000 0.00352 0.00356 3.00472 D7 -2.71549 0.00178 0.00000 -0.05063 -0.04976 -2.76526 D8 0.69188 0.00029 0.00000 0.00704 0.00725 0.69913 D9 -1.22255 0.00078 0.00000 0.00148 0.00174 -1.22081 D10 0.38721 -0.00206 0.00000 0.04431 0.04503 0.43225 D11 -3.10333 0.00044 0.00000 0.00331 0.00519 -3.09814 D12 -1.35889 0.00019 0.00000 0.04603 0.04983 -1.30906 D13 -1.48474 -0.00264 0.00000 0.03238 0.03151 -1.45323 D14 1.30790 -0.00015 0.00000 -0.00862 -0.00833 1.29957 D15 3.05235 -0.00040 0.00000 0.03411 0.03630 3.08865 D16 2.70507 -0.00175 0.00000 0.03321 0.03237 2.73744 D17 -0.78547 0.00074 0.00000 -0.00779 -0.00748 -0.79295 D18 0.95897 0.00049 0.00000 0.03494 0.03716 0.99613 D19 0.24783 -0.00158 0.00000 0.05438 0.05390 0.30173 D20 -3.00970 -0.00094 0.00000 0.03211 0.03081 -2.97888 D21 3.10712 0.00040 0.00000 -0.00484 -0.00388 3.10324 D22 -0.15041 0.00104 0.00000 -0.02711 -0.02696 -0.17737 D23 -1.34829 0.00027 0.00000 0.01988 0.02345 -1.32484 D24 1.67737 0.00091 0.00000 -0.00239 0.00036 1.67773 D25 -0.01613 -0.00012 0.00000 -0.14227 -0.14207 -0.15820 D26 1.88122 -0.00027 0.00000 -0.14189 -0.14155 1.73967 D27 -2.25204 -0.00143 0.00000 -0.15699 -0.15621 -2.40825 D28 1.85972 0.00022 0.00000 -0.15861 -0.15876 1.70096 D29 -2.52612 0.00007 0.00000 -0.15823 -0.15824 -2.68436 D30 -0.37619 -0.00109 0.00000 -0.17333 -0.17290 -0.54910 D31 -2.19802 -0.00074 0.00000 -0.15298 -0.15277 -2.35079 D32 -0.30068 -0.00089 0.00000 -0.15260 -0.15225 -0.45293 D33 1.84925 -0.00205 0.00000 -0.16770 -0.16692 1.68233 D34 0.00923 0.00010 0.00000 -0.02678 -0.02635 -0.01713 D35 3.05762 0.00056 0.00000 -0.02495 -0.02550 3.03212 D36 -3.01642 -0.00052 0.00000 -0.00435 -0.00310 -3.01953 D37 0.03197 -0.00005 0.00000 -0.00252 -0.00225 0.02972 D38 -0.26111 0.00144 0.00000 -0.01164 -0.01177 -0.27288 D39 -3.06234 -0.00060 0.00000 0.03107 0.03072 -3.03162 D40 1.22117 0.00078 0.00000 0.04869 0.04604 1.26721 D41 2.97376 0.00100 0.00000 -0.01346 -0.01261 2.96115 D42 0.17252 -0.00104 0.00000 0.02925 0.02988 0.20240 D43 -1.82715 0.00034 0.00000 0.04688 0.04520 -1.78195 D44 1.30721 -0.00134 0.00000 -0.16490 -0.16442 1.14279 D45 -2.70362 -0.00175 0.00000 -0.17977 -0.17813 -2.88175 D46 -0.62084 -0.00192 0.00000 -0.17487 -0.17335 -0.79419 D47 -0.54500 -0.00091 0.00000 -0.16535 -0.16428 -0.70928 D48 1.72736 -0.00132 0.00000 -0.18022 -0.17799 1.54937 D49 -2.47305 -0.00149 0.00000 -0.17532 -0.17321 -2.64626 D50 -2.79760 -0.00144 0.00000 -0.16008 -0.16007 -2.95768 D51 -0.52524 -0.00185 0.00000 -0.17495 -0.17379 -0.69902 D52 1.55754 -0.00202 0.00000 -0.17004 -0.16901 1.38853 D53 -0.54736 0.00139 0.00000 0.09987 0.10694 -0.44042 D54 -2.15620 0.00304 0.00000 0.01710 0.02229 -2.13391 D55 1.47114 -0.00033 0.00000 0.03884 0.04325 1.51439 D56 -2.15111 0.00318 0.00000 0.06059 0.06335 -2.08776 D57 2.52323 0.00483 0.00000 -0.02218 -0.02130 2.50193 D58 -0.13261 0.00146 0.00000 -0.00044 -0.00034 -0.13295 D59 1.26741 0.00126 0.00000 0.12016 0.12254 1.38995 D60 -0.34143 0.00291 0.00000 0.03739 0.03789 -0.30354 D61 -2.99728 -0.00046 0.00000 0.05913 0.05885 -2.93843 D62 -1.45419 -0.00322 0.00000 -0.08466 -0.08247 -1.53666 D63 1.68665 -0.00095 0.00000 -0.07878 -0.07695 1.60970 D64 0.21888 -0.00261 0.00000 -0.02196 -0.02271 0.19616 D65 -2.92347 -0.00035 0.00000 -0.01607 -0.01720 -2.94066 D66 3.09600 -0.00042 0.00000 -0.07473 -0.07401 3.02198 D67 -0.04635 0.00185 0.00000 -0.06884 -0.06850 -0.11485 D68 -1.24530 -0.00116 0.00000 0.03162 0.02842 -1.21688 D69 1.82721 0.00065 0.00000 0.04489 0.04136 1.86858 D70 -3.06902 -0.00139 0.00000 0.00912 0.00990 -3.05912 D71 0.00350 0.00042 0.00000 0.02239 0.02284 0.02634 D72 0.48839 -0.00393 0.00000 0.03520 0.03657 0.52496 D73 -2.72228 -0.00211 0.00000 0.04847 0.04951 -2.67277 D74 0.13489 -0.00215 0.00000 -0.03582 -0.03659 0.09830 D75 -3.06972 -0.00037 0.00000 -0.02293 -0.02413 -3.09385 D76 -0.21289 0.00313 0.00000 0.03496 0.03576 -0.17712 D77 2.92938 0.00109 0.00000 0.02966 0.03083 2.96021 Item Value Threshold Converged? Maximum Force 0.009880 0.000450 NO RMS Force 0.002181 0.000300 NO Maximum Displacement 0.411488 0.001800 NO RMS Displacement 0.103906 0.001200 NO Predicted change in Energy=-5.384108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214592 0.046624 -0.209636 2 6 0 -0.115746 -0.032361 1.243437 3 6 0 1.083253 -0.053532 1.919790 4 6 0 2.112643 0.402847 1.053237 5 6 0 1.571798 0.691144 -0.174066 6 1 0 2.154521 0.963297 -1.041545 7 1 0 3.137177 0.582104 1.342177 8 1 0 1.198438 -0.250020 2.975320 9 1 0 -1.080026 -0.350089 1.613142 10 1 0 0.400136 -0.998659 -0.495905 11 1 0 -0.543980 0.424883 -0.885480 12 6 0 -0.116840 2.363492 1.537001 13 6 0 0.382177 2.709448 0.327283 14 1 0 1.264009 3.282023 0.099167 15 6 0 -0.773481 2.805290 -0.601438 16 8 0 -0.799340 3.006606 -1.772852 17 8 0 -1.925022 2.540723 0.119602 18 6 0 -1.588945 2.411257 1.461481 19 8 0 -2.411429 2.361952 2.316379 20 1 0 0.404142 2.374229 2.477539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492241 0.000000 3 C 2.301968 1.376771 0.000000 4 C 2.307453 2.278441 1.420859 0.000000 5 C 1.502890 2.319607 2.275401 1.371824 0.000000 6 H 2.301236 3.371437 3.309239 2.168864 1.079886 7 H 3.352069 3.311921 2.226269 1.079486 2.182039 8 H 3.346625 2.184920 1.079824 2.226299 3.308144 9 H 2.270669 1.080496 2.204939 3.327693 3.363101 10 H 1.099542 2.055523 2.682442 2.701248 2.081299 11 H 1.084101 2.219176 3.278156 3.288883 2.248003 12 C 2.920354 2.413772 2.725575 3.008114 2.928481 13 C 2.721580 2.933391 3.265218 2.973538 2.395851 14 H 3.415324 3.768052 3.804374 3.149616 2.623365 15 C 2.956354 3.447961 4.239919 4.103582 3.186313 16 O 3.497598 4.335968 5.152107 4.821409 3.679644 17 O 3.302556 3.340246 4.361256 4.663145 3.966728 18 C 3.411285 2.861665 3.664133 4.231090 3.952733 19 O 4.317115 3.486273 4.266690 5.089287 4.985982 20 H 3.560138 2.754082 2.581918 2.972197 3.350702 6 7 8 9 10 6 H 0.000000 7 H 2.606348 0.000000 8 H 4.303654 2.668013 0.000000 9 H 4.385732 4.327494 2.656491 0.000000 10 H 2.687911 3.656330 3.639663 2.656991 0.000000 11 H 2.756112 4.305588 4.289206 2.670401 1.752025 12 C 3.710597 3.714826 3.260240 2.880460 3.962831 13 C 2.839707 3.625691 4.054237 3.626602 3.798423 14 H 2.733263 3.513317 4.555423 4.580268 4.407337 15 C 3.487094 4.900351 5.100645 3.867137 3.982278 16 O 3.665408 5.574745 6.094413 4.776101 4.371668 17 O 4.525396 5.563878 5.069455 3.361767 4.279303 18 C 4.730250 5.069149 4.140484 2.811945 4.406283 19 O 5.837790 5.907958 4.504192 3.101990 5.206490 20 H 4.175944 3.459804 2.786642 3.220535 4.496416 11 12 13 14 15 11 H 0.000000 12 C 3.131943 0.000000 13 C 2.747326 1.353559 0.000000 14 H 3.521591 2.194951 1.075875 0.000000 15 C 2.408254 2.280193 1.485682 2.206691 0.000000 16 O 2.741885 3.440135 2.427931 2.799593 1.188869 17 O 2.719237 2.304333 2.322664 3.274120 1.384176 18 C 3.247439 1.474814 2.293610 3.279250 2.252971 19 O 4.182285 2.423339 3.446955 4.389921 3.375364 20 H 4.001097 1.075244 2.176340 2.687027 3.324561 16 17 18 19 20 16 O 0.000000 17 O 2.250687 0.000000 18 C 3.382133 1.389369 0.000000 19 O 4.442547 2.257073 1.187334 0.000000 20 H 4.462521 3.318522 2.237441 2.820207 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 1.205954 -0.580465 1.194870 2 6 0 1.214755 0.884746 0.912273 3 6 0 2.220759 1.103993 -0.001721 4 6 0 2.572842 -0.131319 -0.609076 5 6 0 1.808378 -1.132794 -0.066358 6 1 0 1.945634 -2.181763 -0.283103 7 1 0 3.263782 -0.247948 -1.430228 8 1 0 2.583048 2.074359 -0.306936 9 1 0 0.751475 1.613876 1.561283 10 1 0 1.982236 -0.706292 1.963341 11 1 0 0.297962 -1.017522 1.594628 12 6 0 -0.298276 0.695175 -0.958849 13 6 0 -0.319715 -0.654604 -1.057648 14 1 0 -0.063421 -1.274309 -1.898947 15 6 0 -1.377268 -1.135265 -0.131475 16 8 0 -1.692189 -2.243606 0.161466 17 8 0 -1.965615 -0.029248 0.457181 18 6 0 -1.441191 1.116795 -0.127551 19 8 0 -1.904091 2.192863 0.066264 20 1 0 0.217023 1.381950 -1.606117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4992049 0.9508485 0.7085795 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 698.6447346323 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.79D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 0.022650 0.002000 0.003755 Ang= 2.64 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.352518227 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001791958 0.004584738 -0.000446494 2 6 0.008276667 -0.014675728 0.001434706 3 6 -0.004527542 0.005870677 0.001242892 4 6 -0.001297154 0.002862556 -0.001434139 5 6 0.005147018 -0.014752991 -0.002284693 6 1 -0.002749173 0.001025721 -0.001411237 7 1 -0.000057639 -0.000410997 0.000385767 8 1 0.000399297 -0.000499689 0.000136916 9 1 0.001187756 -0.000216684 0.002457312 10 1 -0.001331652 0.000364799 -0.001709303 11 1 0.000223052 0.003118869 0.000014003 12 6 -0.000620540 0.010727539 0.001983146 13 6 -0.003775889 0.017174749 0.001703045 14 1 0.005350468 -0.007380737 0.000072089 15 6 -0.000347749 -0.006780446 -0.001399791 16 8 0.000000994 0.002792442 0.001782180 17 8 -0.000459626 0.003098793 0.000402440 18 6 -0.001471424 -0.006943789 -0.003391907 19 8 0.000665697 -0.000483412 -0.000788284 20 1 -0.002820602 0.000523590 0.001251351 ------------------------------------------------------------------- Cartesian Forces: Max 0.017174749 RMS 0.004687298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006924737 RMS 0.001487451 Search for a saddle point. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00785 0.00157 0.01388 0.01749 0.02071 Eigenvalues --- 0.02079 0.02434 0.02672 0.02791 0.03139 Eigenvalues --- 0.03656 0.03698 0.04392 0.04645 0.05062 Eigenvalues --- 0.05413 0.06415 0.06742 0.06794 0.06887 Eigenvalues --- 0.07013 0.07120 0.08054 0.09632 0.10125 Eigenvalues --- 0.10723 0.13154 0.13239 0.15690 0.15832 Eigenvalues --- 0.16364 0.21236 0.24977 0.25022 0.25826 Eigenvalues --- 0.27887 0.32238 0.32907 0.33408 0.34857 Eigenvalues --- 0.35407 0.35408 0.35440 0.35444 0.35635 Eigenvalues --- 0.35956 0.35978 0.38476 0.40865 0.43284 Eigenvalues --- 0.43937 0.44690 1.04147 1.04162 Eigenvectors required to have negative eigenvalues: R13 R7 D72 D57 D73 1 -0.45618 -0.43247 0.23034 -0.21447 0.14751 D1 D68 D10 D4 D28 1 -0.12977 0.12872 0.12208 -0.12053 -0.11868 RFO step: Lambda0=7.051055343D-03 Lambda=-1.13229344D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.11594829 RMS(Int)= 0.00467566 Iteration 2 RMS(Cart)= 0.00588798 RMS(Int)= 0.00201031 Iteration 3 RMS(Cart)= 0.00001106 RMS(Int)= 0.00201029 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00201029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81993 0.00240 0.00000 0.00607 0.00458 2.82450 R2 2.84005 -0.00236 0.00000 -0.00705 -0.00450 2.83555 R3 2.07783 -0.00013 0.00000 -0.00192 -0.00192 2.07592 R4 2.04865 0.00092 0.00000 0.00376 0.00376 2.05242 R5 2.60172 -0.00362 0.00000 0.00960 0.01133 2.61305 R6 2.04184 -0.00015 0.00000 -0.00058 -0.00058 2.04126 R7 4.56137 0.00692 0.00000 -0.15919 -0.15933 4.40204 R8 2.68503 0.00137 0.00000 -0.01415 -0.01309 2.67195 R9 2.04057 0.00027 0.00000 0.00090 0.00090 2.04147 R10 2.59237 -0.00043 0.00000 0.01461 0.01357 2.60595 R11 2.03993 -0.00002 0.00000 -0.00043 -0.00043 2.03950 R12 2.04069 -0.00010 0.00000 -0.00013 -0.00013 2.04056 R13 4.52750 0.00570 0.00000 -0.18358 -0.18506 4.34244 R14 2.55786 0.00099 0.00000 0.02319 0.02232 2.58017 R15 2.78699 0.00109 0.00000 0.00504 0.00560 2.79259 R16 2.03192 -0.00027 0.00000 -0.00144 -0.00144 2.03047 R17 2.03311 0.00045 0.00000 0.00140 0.00140 2.03451 R18 2.80753 0.00032 0.00000 -0.00410 -0.00507 2.80246 R19 2.24664 -0.00128 0.00000 -0.00201 -0.00201 2.24462 R20 2.61571 -0.00029 0.00000 0.00291 0.00296 2.61868 R21 2.62553 -0.00066 0.00000 0.00087 0.00187 2.62740 R22 2.24374 -0.00101 0.00000 -0.00028 -0.00028 2.24346 A1 1.77171 0.00006 0.00000 -0.00982 -0.00993 1.76178 A2 1.81373 -0.00020 0.00000 0.01185 0.01336 1.82710 A3 2.06079 0.00075 0.00000 0.00212 0.00071 2.06150 A4 1.83534 -0.00076 0.00000 -0.00213 -0.00215 1.83318 A5 2.09095 -0.00013 0.00000 -0.00463 -0.00429 2.08667 A6 1.86238 0.00010 0.00000 0.00461 0.00447 1.86684 A7 1.86126 0.00136 0.00000 0.00927 0.00854 1.86980 A8 2.14874 -0.00008 0.00000 -0.00100 0.00033 2.14907 A9 1.63684 -0.00120 0.00000 -0.00867 -0.01364 1.62320 A10 2.22005 -0.00061 0.00000 -0.01251 -0.01287 2.20718 A11 1.52669 0.00003 0.00000 0.04247 0.04351 1.57021 A12 1.82333 -0.00061 0.00000 -0.01714 -0.01489 1.80844 A13 1.90328 -0.00088 0.00000 -0.00640 -0.00523 1.89804 A14 2.18451 0.00075 0.00000 0.00680 0.00631 2.19081 A15 2.18624 0.00030 0.00000 0.00090 0.00005 2.18629 A16 1.90445 0.00093 0.00000 0.00164 0.00012 1.90457 A17 2.18670 -0.00096 0.00000 -0.00579 -0.00525 2.18146 A18 2.18799 0.00005 0.00000 0.00238 0.00302 2.19101 A19 1.86198 0.00008 0.00000 0.00290 0.00374 1.86572 A20 2.18508 -0.00076 0.00000 -0.01633 -0.01748 2.16760 A21 1.48853 -0.00016 0.00000 0.04104 0.03915 1.52767 A22 2.16385 0.00150 0.00000 0.00697 0.00745 2.17130 A23 1.75746 -0.00135 0.00000 -0.02002 -0.02265 1.73482 A24 1.79643 -0.00070 0.00000 -0.00373 -0.00037 1.79607 A25 1.71614 -0.00045 0.00000 0.03328 0.02677 1.74291 A26 1.59717 -0.00094 0.00000 0.02454 0.03106 1.62823 A27 1.68713 -0.00052 0.00000 -0.02191 -0.02248 1.66466 A28 1.89015 -0.00007 0.00000 -0.00488 -0.00693 1.88321 A29 2.21503 0.00053 0.00000 0.00489 0.00687 2.22189 A30 2.12716 0.00018 0.00000 -0.01087 -0.01098 2.11618 A31 1.72618 0.00063 0.00000 0.04603 0.04050 1.76668 A32 1.56778 -0.00092 0.00000 0.05093 0.05656 1.62434 A33 1.88575 -0.00191 0.00000 -0.10248 -0.10332 1.78243 A34 2.24939 0.00029 0.00000 -0.01436 -0.01732 2.23207 A35 1.86335 -0.00072 0.00000 0.00104 0.00393 1.86728 A36 2.06088 0.00149 0.00000 0.00782 0.00812 2.06899 A37 2.27022 -0.00061 0.00000 0.00159 0.00254 2.27277 A38 1.88511 0.00096 0.00000 0.00167 -0.00016 1.88495 A39 2.12650 -0.00030 0.00000 -0.00302 -0.00217 2.12433 A40 1.89619 -0.00015 0.00000 0.00533 0.00561 1.90180 A41 1.86912 0.00045 0.00000 0.00353 0.00375 1.87287 A42 2.28264 -0.00019 0.00000 0.00159 0.00137 2.28400 A43 2.13142 -0.00027 0.00000 -0.00520 -0.00536 2.12605 D1 -0.44193 0.00264 0.00000 0.00029 0.00050 -0.44143 D2 3.02246 0.00075 0.00000 0.01498 0.01449 3.03695 D3 1.10252 0.00239 0.00000 0.04265 0.04240 1.14492 D4 1.46028 0.00178 0.00000 -0.00169 -0.00119 1.45909 D5 -1.35852 -0.00010 0.00000 0.01300 0.01280 -1.34572 D6 3.00472 0.00153 0.00000 0.04067 0.04071 3.04543 D7 -2.76526 0.00218 0.00000 0.01404 0.01485 -2.75041 D8 0.69913 0.00029 0.00000 0.02873 0.02884 0.72797 D9 -1.22081 0.00193 0.00000 0.05641 0.05675 -1.16406 D10 0.43225 -0.00277 0.00000 0.00873 0.00949 0.44174 D11 -3.09814 -0.00030 0.00000 -0.00531 -0.00347 -3.10161 D12 -1.30906 -0.00131 0.00000 0.01784 0.02164 -1.28743 D13 -1.45323 -0.00234 0.00000 0.00004 -0.00080 -1.45403 D14 1.29957 0.00013 0.00000 -0.01401 -0.01376 1.28581 D15 3.08865 -0.00089 0.00000 0.00914 0.01135 3.09999 D16 2.73744 -0.00177 0.00000 -0.00134 -0.00219 2.73525 D17 -0.79295 0.00071 0.00000 -0.01539 -0.01514 -0.80809 D18 0.99613 -0.00031 0.00000 0.00776 0.00996 1.00609 D19 0.30173 -0.00252 0.00000 -0.01051 -0.01064 0.29110 D20 -2.97888 -0.00121 0.00000 -0.00080 -0.00205 -2.98093 D21 3.10324 -0.00038 0.00000 -0.02292 -0.02181 3.08143 D22 -0.17737 0.00093 0.00000 -0.01322 -0.01322 -0.19059 D23 -1.32484 -0.00124 0.00000 -0.01381 -0.00951 -1.33435 D24 1.67773 0.00007 0.00000 -0.00411 -0.00092 1.67681 D25 -0.15820 -0.00200 0.00000 -0.18690 -0.18559 -0.34379 D26 1.73967 -0.00227 0.00000 -0.18525 -0.18431 1.55535 D27 -2.40825 -0.00229 0.00000 -0.19476 -0.19335 -2.60160 D28 1.70096 -0.00061 0.00000 -0.17501 -0.17456 1.52640 D29 -2.68436 -0.00087 0.00000 -0.17336 -0.17328 -2.85764 D30 -0.54910 -0.00089 0.00000 -0.18287 -0.18231 -0.73141 D31 -2.35079 -0.00132 0.00000 -0.17810 -0.17745 -2.52824 D32 -0.45293 -0.00158 0.00000 -0.17645 -0.17617 -0.62910 D33 1.68233 -0.00161 0.00000 -0.18596 -0.18520 1.49713 D34 -0.01713 0.00076 0.00000 0.01838 0.01886 0.00173 D35 3.03212 0.00095 0.00000 -0.00156 -0.00241 3.02971 D36 -3.01953 -0.00060 0.00000 0.00808 0.00968 -3.00985 D37 0.02972 -0.00041 0.00000 -0.01186 -0.01159 0.01813 D38 -0.27288 0.00093 0.00000 -0.01883 -0.01941 -0.29229 D39 -3.03162 -0.00088 0.00000 0.00151 0.00057 -3.03106 D40 1.26721 0.00038 0.00000 0.01927 0.01591 1.28312 D41 2.96115 0.00081 0.00000 0.00166 0.00255 2.96369 D42 0.20240 -0.00100 0.00000 0.02201 0.02252 0.22492 D43 -1.78195 0.00026 0.00000 0.03977 0.03786 -1.74409 D44 1.14279 -0.00086 0.00000 -0.17025 -0.17002 0.97276 D45 -2.88175 -0.00067 0.00000 -0.16895 -0.16647 -3.04821 D46 -0.79419 0.00023 0.00000 -0.16022 -0.15851 -0.95270 D47 -0.70928 -0.00095 0.00000 -0.18092 -0.18063 -0.88991 D48 1.54937 -0.00077 0.00000 -0.17961 -0.17707 1.37230 D49 -2.64626 0.00014 0.00000 -0.17089 -0.16912 -2.81538 D50 -2.95768 -0.00172 0.00000 -0.17813 -0.17883 -3.13650 D51 -0.69902 -0.00153 0.00000 -0.17683 -0.17527 -0.87429 D52 1.38853 -0.00063 0.00000 -0.16810 -0.16732 1.22121 D53 -0.44042 0.00223 0.00000 0.13921 0.14631 -0.29411 D54 -2.13391 0.00284 0.00000 0.03789 0.04356 -2.09035 D55 1.51439 0.00019 0.00000 0.04628 0.05082 1.56521 D56 -2.08776 0.00340 0.00000 0.10244 0.10521 -1.98256 D57 2.50193 0.00401 0.00000 0.00113 0.00246 2.50439 D58 -0.13295 0.00137 0.00000 0.00952 0.00972 -0.12323 D59 1.38995 0.00137 0.00000 0.13962 0.14152 1.53147 D60 -0.30354 0.00198 0.00000 0.03831 0.03878 -0.26476 D61 -2.93843 -0.00066 0.00000 0.04670 0.04604 -2.89239 D62 -1.53666 -0.00132 0.00000 -0.07156 -0.06764 -1.60430 D63 1.60970 -0.00012 0.00000 -0.05106 -0.04778 1.56192 D64 0.19616 -0.00212 0.00000 -0.02847 -0.02949 0.16668 D65 -2.94066 -0.00092 0.00000 -0.00797 -0.00963 -2.95029 D66 3.02198 -0.00013 0.00000 -0.05983 -0.05910 2.96288 D67 -0.11485 0.00107 0.00000 -0.03932 -0.03924 -0.15408 D68 -1.21688 -0.00145 0.00000 0.01869 0.01471 -1.20217 D69 1.86858 -0.00040 0.00000 0.02363 0.01913 1.88770 D70 -3.05912 -0.00108 0.00000 0.00773 0.00881 -3.05030 D71 0.02634 -0.00003 0.00000 0.01267 0.01323 0.03957 D72 0.52496 -0.00307 0.00000 0.02235 0.02382 0.54878 D73 -2.67277 -0.00202 0.00000 0.02729 0.02824 -2.64453 D74 0.09830 -0.00132 0.00000 -0.03036 -0.03152 0.06678 D75 -3.09385 -0.00039 0.00000 -0.02574 -0.02738 -3.12123 D76 -0.17712 0.00211 0.00000 0.03513 0.03640 -0.14072 D77 2.96021 0.00104 0.00000 0.01682 0.01875 2.97896 Item Value Threshold Converged? Maximum Force 0.006925 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.474713 0.001800 NO RMS Displacement 0.115680 0.001200 NO Predicted change in Energy=-3.716426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122300 0.065186 -0.144820 2 6 0 -0.080707 -0.012765 1.333939 3 6 0 1.172944 -0.020670 1.917325 4 6 0 2.119141 0.428191 0.967356 5 6 0 1.469685 0.722005 -0.213128 6 1 0 1.967470 0.991604 -1.132658 7 1 0 3.161389 0.617594 1.173854 8 1 0 1.378546 -0.210550 2.960746 9 1 0 -1.001489 -0.350667 1.786479 10 1 0 0.295531 -0.973623 -0.457276 11 1 0 -0.691666 0.447668 -0.753724 12 6 0 -0.172898 2.303203 1.566688 13 6 0 0.436436 2.679485 0.404209 14 1 0 1.336124 3.259038 0.286822 15 6 0 -0.627446 2.806958 -0.621067 16 8 0 -0.548133 3.029958 -1.785049 17 8 0 -1.844143 2.548988 -0.010011 18 6 0 -1.633910 2.352128 1.350191 19 8 0 -2.535926 2.275874 2.118286 20 1 0 0.244828 2.321650 2.556472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494663 0.000000 3 C 2.315960 1.382767 0.000000 4 C 2.314321 2.273358 1.413933 0.000000 5 C 1.500508 2.310198 2.275621 1.379007 0.000000 6 H 2.288827 3.359746 3.310343 2.179563 1.079820 7 H 3.358589 3.306685 2.216764 1.079257 2.190088 8 H 3.361357 2.194320 1.080302 2.220377 3.309296 9 H 2.272828 1.080189 2.203220 3.319023 3.354959 10 H 1.098527 2.067185 2.704941 2.705589 2.076872 11 H 1.086092 2.223422 3.290990 3.295926 2.244758 12 C 2.832865 2.329459 2.708251 3.021309 2.892405 13 C 2.689735 2.894831 3.181636 2.866523 2.297920 14 H 3.443890 3.715987 3.666286 3.014952 2.589272 15 C 2.882056 3.474451 4.204798 3.965522 2.985198 16 O 3.453940 4.382321 5.096667 4.632416 3.445167 17 O 3.170858 3.387992 4.406879 4.600070 3.789535 18 C 3.247989 2.829385 3.718903 4.234795 3.838433 19 O 4.132185 3.446907 4.366946 5.138893 4.888243 20 H 3.521877 2.655194 2.599302 3.102180 3.424882 6 7 8 9 10 6 H 0.000000 7 H 2.623990 0.000000 8 H 4.306735 2.656564 0.000000 9 H 4.374674 4.317683 2.657649 0.000000 10 H 2.667141 3.661379 3.665797 2.665477 0.000000 11 H 2.740522 4.311666 4.303059 2.680664 1.755708 12 C 3.686182 3.756736 3.266394 2.788889 3.879877 13 C 2.748630 3.502730 3.971871 3.627688 3.755957 14 H 2.748596 3.331012 4.380606 4.554490 4.421757 15 C 3.207932 4.729728 5.094972 3.988331 3.895063 16 O 3.302841 5.323078 6.060986 4.938620 4.301560 17 O 4.267807 5.494285 5.179399 3.513608 4.145726 18 C 4.580994 5.102411 4.270374 2.809876 4.248565 19 O 5.700751 6.008431 4.713293 3.059953 5.020947 20 H 4.283246 3.649899 2.803710 3.047536 4.465878 11 12 13 14 15 11 H 0.000000 12 C 3.016031 0.000000 13 C 2.755799 1.365369 0.000000 14 H 3.619181 2.197458 1.076615 0.000000 15 C 2.363889 2.290558 1.482999 2.210034 0.000000 16 O 2.784323 3.450089 2.425914 2.809903 1.187802 17 O 2.509354 2.310725 2.321562 3.272061 1.385745 18 C 2.990193 1.477776 2.299648 3.282430 2.259580 19 O 3.871961 2.426707 3.454837 4.394729 3.380592 20 H 3.917426 1.074480 2.190204 2.687179 3.330636 16 17 18 19 20 16 O 0.000000 17 O 2.249830 0.000000 18 C 3.386459 1.390361 0.000000 19 O 4.444771 2.254508 1.187188 0.000000 20 H 4.469820 3.316974 2.232868 2.815439 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 1.090435 -0.393024 1.257473 2 6 0 1.231609 1.019571 0.789859 3 6 0 2.274087 1.045768 -0.118215 4 6 0 2.540833 -0.276460 -0.542205 5 6 0 1.670709 -1.138350 0.091585 6 1 0 1.720455 -2.214873 0.023508 7 1 0 3.236263 -0.548023 -1.321580 8 1 0 2.721888 1.936509 -0.534275 9 1 0 0.830986 1.863723 1.331815 10 1 0 1.833436 -0.496278 2.060001 11 1 0 0.134292 -0.702753 1.669121 12 6 0 -0.280569 0.721586 -0.956824 13 6 0 -0.255350 -0.639776 -1.058266 14 1 0 0.030115 -1.234191 -1.909313 15 6 0 -1.304657 -1.161480 -0.149385 16 8 0 -1.579594 -2.279431 0.142970 17 8 0 -1.952457 -0.078467 0.423087 18 6 0 -1.444501 1.093644 -0.125766 19 8 0 -1.946377 2.149730 0.079708 20 1 0 0.184410 1.432355 -1.614935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5073822 0.9826938 0.7237856 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 703.2754915985 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.59D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.020375 0.005888 -0.001941 Ang= 2.44 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.355556637 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046325 -0.000401338 0.001412830 2 6 0.003753951 -0.007498898 0.000782033 3 6 0.000833606 0.003227832 -0.003418235 4 6 -0.002384016 0.000910116 0.003823995 5 6 0.001610711 -0.007083293 -0.003616540 6 1 -0.001754653 0.001194484 -0.000851365 7 1 0.000260048 -0.000132371 -0.000236186 8 1 -0.000265212 -0.000514480 -0.000373437 9 1 0.000700680 -0.000038861 0.001941566 10 1 -0.001608916 -0.000345975 -0.001236362 11 1 0.001350593 0.001282457 0.001059431 12 6 -0.004032438 0.005152964 0.000323915 13 6 0.000505536 0.010248258 0.001591821 14 1 0.003301108 -0.005470211 -0.000200797 15 6 -0.001707412 -0.003126900 0.001279807 16 8 0.000166571 0.002720067 -0.000313822 17 8 0.000320084 0.000961435 0.000142630 18 6 0.001455840 -0.000973075 -0.003112481 19 8 0.000022241 -0.001887975 0.000038731 20 1 -0.002481998 0.001775766 0.000962466 ------------------------------------------------------------------- Cartesian Forces: Max 0.010248258 RMS 0.002716833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005492488 RMS 0.001010545 Search for a saddle point. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00956 0.00469 0.01388 0.01778 0.02072 Eigenvalues --- 0.02080 0.02462 0.02678 0.02797 0.03151 Eigenvalues --- 0.03664 0.03707 0.04397 0.04654 0.05073 Eigenvalues --- 0.05435 0.06419 0.06775 0.06837 0.06903 Eigenvalues --- 0.07048 0.07145 0.08064 0.09675 0.10208 Eigenvalues --- 0.10749 0.13292 0.13362 0.15698 0.15846 Eigenvalues --- 0.16418 0.21275 0.24980 0.25009 0.25890 Eigenvalues --- 0.27949 0.32249 0.32976 0.33409 0.34866 Eigenvalues --- 0.35407 0.35409 0.35440 0.35445 0.35785 Eigenvalues --- 0.35956 0.35979 0.38523 0.40984 0.43428 Eigenvalues --- 0.43939 0.44719 1.04148 1.04167 Eigenvectors required to have negative eigenvalues: R13 R7 D72 D57 D73 1 -0.44954 -0.41189 0.23278 -0.20924 0.14408 D1 D10 D4 A32 D68 1 -0.14039 0.13104 -0.12701 0.12364 0.12260 RFO step: Lambda0=2.320895901D-03 Lambda=-6.66216542D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11477583 RMS(Int)= 0.00458689 Iteration 2 RMS(Cart)= 0.00580396 RMS(Int)= 0.00184850 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00184849 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00184849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82450 0.00000 0.00000 -0.00446 -0.00510 2.81940 R2 2.83555 -0.00102 0.00000 0.00177 0.00334 2.83889 R3 2.07592 0.00042 0.00000 0.00150 0.00150 2.07742 R4 2.05242 -0.00115 0.00000 -0.00537 -0.00537 2.04704 R5 2.61305 -0.00176 0.00000 0.00748 0.00854 2.62159 R6 2.04126 0.00023 0.00000 0.00100 0.00100 2.04226 R7 4.40204 0.00549 0.00000 -0.06680 -0.06674 4.33530 R8 2.67195 -0.00226 0.00000 -0.01983 -0.01945 2.65250 R9 2.04147 -0.00032 0.00000 -0.00154 -0.00154 2.03994 R10 2.60595 0.00109 0.00000 0.01373 0.01292 2.61886 R11 2.03950 0.00018 0.00000 0.00054 0.00054 2.04004 R12 2.04056 0.00021 0.00000 0.00115 0.00115 2.04171 R13 4.34244 0.00374 0.00000 -0.12137 -0.12208 4.22036 R14 2.58017 0.00099 0.00000 0.01596 0.01499 2.59516 R15 2.79259 -0.00095 0.00000 -0.00218 -0.00182 2.79078 R16 2.03047 -0.00005 0.00000 -0.00067 -0.00067 2.02980 R17 2.03451 -0.00016 0.00000 -0.00090 -0.00090 2.03361 R18 2.80246 0.00052 0.00000 -0.00374 -0.00435 2.79811 R19 2.24462 0.00083 0.00000 0.00068 0.00068 2.24530 R20 2.61868 -0.00085 0.00000 -0.00015 -0.00014 2.61853 R21 2.62740 -0.00074 0.00000 -0.00122 -0.00061 2.62679 R22 2.24346 0.00012 0.00000 0.00106 0.00106 2.24452 A1 1.76178 0.00023 0.00000 -0.00302 -0.00407 1.75771 A2 1.82710 0.00019 0.00000 0.01961 0.02107 1.84817 A3 2.06150 0.00000 0.00000 -0.00936 -0.01030 2.05120 A4 1.83318 0.00037 0.00000 0.01353 0.01385 1.84703 A5 2.08667 -0.00049 0.00000 -0.01161 -0.01137 2.07530 A6 1.86684 -0.00017 0.00000 -0.00237 -0.00250 1.86434 A7 1.86980 0.00003 0.00000 -0.00707 -0.00719 1.86261 A8 2.14907 0.00007 0.00000 0.00638 0.00719 2.15626 A9 1.62320 -0.00015 0.00000 -0.01025 -0.01464 1.60855 A10 2.20718 0.00010 0.00000 -0.00838 -0.00905 2.19813 A11 1.57021 0.00010 0.00000 0.05268 0.05298 1.62318 A12 1.80844 -0.00047 0.00000 -0.01496 -0.01225 1.79619 A13 1.89804 0.00054 0.00000 0.00331 0.00386 1.90190 A14 2.19081 -0.00055 0.00000 -0.00375 -0.00391 2.18690 A15 2.18629 0.00006 0.00000 0.00008 -0.00049 2.18580 A16 1.90457 0.00032 0.00000 -0.00112 -0.00233 1.90225 A17 2.18146 0.00006 0.00000 0.00149 0.00192 2.18338 A18 2.19101 -0.00036 0.00000 -0.00086 -0.00027 2.19074 A19 1.86572 -0.00076 0.00000 -0.00816 -0.00710 1.85862 A20 2.16760 -0.00002 0.00000 -0.00963 -0.01016 2.15744 A21 1.52767 0.00081 0.00000 0.05866 0.05572 1.58339 A22 2.17130 0.00117 0.00000 0.01140 0.01112 2.18242 A23 1.73482 -0.00090 0.00000 -0.02960 -0.03114 1.70367 A24 1.79607 -0.00085 0.00000 -0.01105 -0.00776 1.78831 A25 1.74291 -0.00051 0.00000 0.01938 0.01221 1.75512 A26 1.62823 0.00022 0.00000 0.03426 0.03941 1.66764 A27 1.66466 -0.00042 0.00000 -0.02122 -0.01997 1.64469 A28 1.88321 0.00018 0.00000 -0.00308 -0.00436 1.87885 A29 2.22189 0.00021 0.00000 0.00750 0.00915 2.23104 A30 2.11618 -0.00010 0.00000 -0.01488 -0.01522 2.10096 A31 1.76668 0.00022 0.00000 0.03330 0.02653 1.79321 A32 1.62434 -0.00082 0.00000 0.04473 0.04913 1.67347 A33 1.78243 -0.00012 0.00000 -0.08608 -0.08501 1.69743 A34 2.23207 0.00069 0.00000 -0.00876 -0.00997 2.22210 A35 1.86728 -0.00103 0.00000 0.00119 0.00279 1.87007 A36 2.06899 0.00076 0.00000 0.00494 0.00498 2.07397 A37 2.27277 -0.00065 0.00000 -0.00031 0.00032 2.27309 A38 1.88495 0.00069 0.00000 0.00129 0.00012 1.88507 A39 2.12433 -0.00002 0.00000 -0.00083 -0.00033 2.12400 A40 1.90180 -0.00024 0.00000 0.00173 0.00202 1.90382 A41 1.87287 0.00064 0.00000 0.00522 0.00513 1.87801 A42 2.28400 -0.00060 0.00000 -0.00145 -0.00170 2.28230 A43 2.12605 -0.00005 0.00000 -0.00297 -0.00326 2.12280 D1 -0.44143 0.00054 0.00000 -0.02851 -0.02843 -0.46986 D2 3.03695 -0.00006 0.00000 -0.00070 -0.00135 3.03560 D3 1.14492 0.00060 0.00000 0.02312 0.02213 1.16705 D4 1.45909 0.00108 0.00000 -0.00924 -0.00863 1.45045 D5 -1.34572 0.00048 0.00000 0.01857 0.01845 -1.32727 D6 3.04543 0.00113 0.00000 0.04239 0.04193 3.08736 D7 -2.75041 0.00100 0.00000 -0.00305 -0.00216 -2.75257 D8 0.72797 0.00040 0.00000 0.02477 0.02492 0.75289 D9 -1.16406 0.00106 0.00000 0.04859 0.04840 -1.11567 D10 0.44174 -0.00080 0.00000 0.02645 0.02711 0.46885 D11 -3.10161 0.00038 0.00000 0.01397 0.01565 -3.08595 D12 -1.28743 -0.00010 0.00000 0.03979 0.04309 -1.24434 D13 -1.45403 -0.00120 0.00000 0.00241 0.00168 -1.45235 D14 1.28581 -0.00001 0.00000 -0.01007 -0.00978 1.27603 D15 3.09999 -0.00049 0.00000 0.01575 0.01765 3.11765 D16 2.73525 -0.00096 0.00000 0.00197 0.00110 2.73635 D17 -0.80809 0.00023 0.00000 -0.01051 -0.01036 -0.81845 D18 1.00609 -0.00025 0.00000 0.01531 0.01707 1.02316 D19 0.29110 -0.00049 0.00000 0.02098 0.02109 0.31219 D20 -2.98093 -0.00006 0.00000 0.01819 0.01681 -2.96411 D21 3.08143 0.00013 0.00000 -0.00434 -0.00277 3.07866 D22 -0.19059 0.00056 0.00000 -0.00713 -0.00705 -0.19764 D23 -1.33435 -0.00037 0.00000 0.01556 0.02050 -1.31386 D24 1.67681 0.00006 0.00000 0.01277 0.01622 1.69303 D25 -0.34379 -0.00139 0.00000 -0.18019 -0.17913 -0.52292 D26 1.55535 -0.00122 0.00000 -0.17405 -0.17330 1.38205 D27 -2.60160 -0.00135 0.00000 -0.18677 -0.18582 -2.78742 D28 1.52640 -0.00136 0.00000 -0.18455 -0.18401 1.34239 D29 -2.85764 -0.00119 0.00000 -0.17841 -0.17818 -3.03582 D30 -0.73141 -0.00131 0.00000 -0.19113 -0.19070 -0.92211 D31 -2.52824 -0.00131 0.00000 -0.18000 -0.17928 -2.70753 D32 -0.62910 -0.00114 0.00000 -0.17386 -0.17345 -0.80255 D33 1.49713 -0.00126 0.00000 -0.18658 -0.18597 1.31116 D34 0.00173 0.00005 0.00000 -0.00309 -0.00270 -0.00096 D35 3.02971 0.00032 0.00000 -0.00762 -0.00883 3.02088 D36 -3.00985 -0.00032 0.00000 0.00004 0.00190 -3.00795 D37 0.01813 -0.00005 0.00000 -0.00448 -0.00424 0.01389 D38 -0.29229 0.00037 0.00000 -0.01525 -0.01579 -0.30807 D39 -3.03106 -0.00047 0.00000 0.00338 0.00215 -3.02890 D40 1.28312 0.00081 0.00000 0.03646 0.03245 1.31557 D41 2.96369 0.00007 0.00000 -0.01088 -0.00980 2.95390 D42 0.22492 -0.00077 0.00000 0.00775 0.00814 0.23307 D43 -1.74409 0.00052 0.00000 0.04083 0.03844 -1.70564 D44 0.97276 -0.00143 0.00000 -0.18232 -0.18265 0.79011 D45 -3.04821 -0.00091 0.00000 -0.17020 -0.16895 3.06603 D46 -0.95270 -0.00037 0.00000 -0.16860 -0.16799 -1.12070 D47 -0.88991 -0.00079 0.00000 -0.18329 -0.18301 -1.07292 D48 1.37230 -0.00026 0.00000 -0.17117 -0.16931 1.20299 D49 -2.81538 0.00027 0.00000 -0.16957 -0.16835 -2.98373 D50 -3.13650 -0.00135 0.00000 -0.17883 -0.17956 2.96712 D51 -0.87429 -0.00082 0.00000 -0.16671 -0.16586 -1.04015 D52 1.22121 -0.00029 0.00000 -0.16511 -0.16490 1.05631 D53 -0.29411 0.00173 0.00000 0.16061 0.16466 -0.12945 D54 -2.09035 0.00237 0.00000 0.07666 0.08068 -2.00967 D55 1.56521 0.00138 0.00000 0.07995 0.08289 1.64810 D56 -1.98256 0.00163 0.00000 0.11783 0.11905 -1.86351 D57 2.50439 0.00227 0.00000 0.03389 0.03506 2.53945 D58 -0.12323 0.00128 0.00000 0.03718 0.03727 -0.08596 D59 1.53147 0.00083 0.00000 0.15172 0.15209 1.68356 D60 -0.26476 0.00147 0.00000 0.06777 0.06810 -0.19666 D61 -2.89239 0.00048 0.00000 0.07106 0.07031 -2.82208 D62 -1.60430 -0.00091 0.00000 -0.06963 -0.06479 -1.66909 D63 1.56192 -0.00078 0.00000 -0.10743 -0.10339 1.45853 D64 0.16668 -0.00136 0.00000 -0.03782 -0.03889 0.12779 D65 -2.95029 -0.00122 0.00000 -0.07562 -0.07749 -3.02778 D66 2.96288 -0.00054 0.00000 -0.06372 -0.06299 2.89989 D67 -0.15408 -0.00041 0.00000 -0.10152 -0.10159 -0.25567 D68 -1.20217 -0.00123 0.00000 -0.02367 -0.02810 -1.23028 D69 1.88770 -0.00081 0.00000 -0.02024 -0.02536 1.86234 D70 -3.05030 -0.00111 0.00000 -0.02775 -0.02623 -3.07653 D71 0.03957 -0.00069 0.00000 -0.02432 -0.02349 0.01609 D72 0.54878 -0.00204 0.00000 -0.02020 -0.01912 0.52966 D73 -2.64453 -0.00161 0.00000 -0.01677 -0.01638 -2.66091 D74 0.06678 -0.00026 0.00000 0.00031 -0.00114 0.06564 D75 -3.12123 0.00010 0.00000 0.00340 0.00134 -3.11989 D76 -0.14072 0.00095 0.00000 0.02137 0.02303 -0.11769 D77 2.97896 0.00082 0.00000 0.05502 0.05738 3.03633 Item Value Threshold Converged? Maximum Force 0.005492 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.448671 0.001800 NO RMS Displacement 0.114522 0.001200 NO Predicted change in Energy=-3.813535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044998 0.046777 -0.065509 2 6 0 -0.041842 -0.007911 1.422922 3 6 0 1.261143 -0.004299 1.899132 4 6 0 2.116440 0.453608 0.884738 5 6 0 1.364402 0.742891 -0.242787 6 1 0 1.770362 1.019085 -1.205200 7 1 0 3.169036 0.660051 1.006538 8 1 0 1.552128 -0.191964 2.921583 9 1 0 -0.911748 -0.361678 1.957775 10 1 0 0.205856 -0.989301 -0.395933 11 1 0 -0.818878 0.416994 -0.604107 12 6 0 -0.234311 2.272581 1.582286 13 6 0 0.479813 2.663354 0.476269 14 1 0 1.399266 3.222212 0.457353 15 6 0 -0.490272 2.847139 -0.627192 16 8 0 -0.310706 3.120784 -1.769382 17 8 0 -1.756783 2.578697 -0.133264 18 6 0 -1.667603 2.319914 1.229559 19 8 0 -2.636556 2.165887 1.898998 20 1 0 0.073332 2.306440 2.610853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491964 0.000000 3 C 2.311154 1.387285 0.000000 4 C 2.315028 2.271745 1.403641 0.000000 5 C 1.502275 2.305604 2.270853 1.385842 0.000000 6 H 2.284986 3.353480 3.308096 2.192573 1.080428 7 H 3.359316 3.305948 2.208652 1.079543 2.196447 8 H 3.354275 2.195587 1.079489 2.209966 3.304911 9 H 2.275055 1.080720 2.202865 3.314517 3.353118 10 H 1.099324 2.081517 2.711307 2.715223 2.089539 11 H 1.083249 2.212051 3.281795 3.291518 2.236844 12 C 2.783424 2.294142 2.742437 3.053075 2.868228 13 C 2.707225 2.881655 3.122722 2.779995 2.233320 14 H 3.491535 3.666444 3.536690 2.891740 2.576518 15 C 2.905861 3.543355 4.192907 3.848358 2.831155 16 O 3.532596 4.477926 5.069009 4.477635 3.284944 17 O 3.108315 3.471783 4.462105 4.533672 3.622703 18 C 3.126876 2.845919 3.798401 4.233318 3.721271 19 O 3.942162 3.418272 4.461140 5.152823 4.756030 20 H 3.502826 2.603971 2.693874 3.253729 3.500687 6 7 8 9 10 6 H 0.000000 7 H 2.641398 0.000000 8 H 4.306345 2.647210 0.000000 9 H 4.370884 4.312955 2.651116 0.000000 10 H 2.671369 3.669840 3.667984 2.680091 0.000000 11 H 2.725434 4.307750 4.292201 2.679214 1.752450 12 C 3.655140 3.809791 3.325517 2.745766 3.840179 13 C 2.682624 3.395044 3.909254 3.644464 3.765326 14 H 2.784880 3.162017 4.213359 4.520655 4.459727 15 C 2.964175 4.565408 5.099151 4.142004 3.905937 16 O 3.011027 5.086211 6.037351 5.136194 4.364172 17 O 4.002772 5.407776 5.287490 3.705716 4.080632 18 C 4.409060 5.118394 4.420311 2.879679 4.135574 19 O 5.511091 6.063738 4.914287 3.060555 4.827134 20 H 4.370292 3.855880 2.919831 2.918175 4.463209 11 12 13 14 15 11 H 0.000000 12 C 2.926643 0.000000 13 C 2.810684 1.373300 0.000000 14 H 3.730430 2.199056 1.076138 0.000000 15 C 2.452370 2.297265 1.480698 2.210717 0.000000 16 O 2.987740 3.458174 2.424275 2.809385 1.188160 17 O 2.402982 2.314031 2.319711 3.274688 1.385668 18 C 2.775566 1.476815 2.301477 3.288789 2.260884 19 O 3.553606 2.425380 3.461703 4.413844 3.384121 20 H 3.834320 1.074123 2.202060 2.689666 3.330907 16 17 18 19 20 16 O 0.000000 17 O 2.249862 0.000000 18 C 3.387655 1.390038 0.000000 19 O 4.447293 2.252665 1.187747 0.000000 20 H 4.471812 3.309625 2.222388 2.805349 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 1.027693 -0.178632 1.307214 2 6 0 1.299604 1.126775 0.637936 3 6 0 2.356265 0.914940 -0.235650 4 6 0 2.488761 -0.463351 -0.465797 5 6 0 1.519208 -1.137008 0.259951 6 1 0 1.447032 -2.211162 0.351107 7 1 0 3.158386 -0.911101 -1.184501 8 1 0 2.898605 1.688552 -0.757845 9 1 0 0.992419 2.080690 1.042461 10 1 0 1.745764 -0.246920 2.136807 11 1 0 0.042546 -0.327635 1.732315 12 6 0 -0.276353 0.724517 -0.979975 13 6 0 -0.223529 -0.646101 -1.047564 14 1 0 0.092731 -1.246376 -1.882862 15 6 0 -1.281504 -1.168389 -0.152929 16 8 0 -1.555657 -2.286680 0.140310 17 8 0 -1.944842 -0.086390 0.403251 18 6 0 -1.437076 1.087110 -0.141981 19 8 0 -1.918630 2.145591 0.099815 20 1 0 0.137129 1.434623 -1.671728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5094603 1.0012733 0.7328866 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.8205405400 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.51D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999606 0.026507 0.002612 0.008810 Ang= 3.22 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.358727431 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150400 0.000426171 -0.001218732 2 6 0.002526510 -0.004713092 0.002170119 3 6 0.000735193 0.002734166 -0.000173909 4 6 -0.000496019 -0.000346264 0.003204679 5 6 0.000070159 -0.004185993 -0.002809844 6 1 -0.000806710 0.000873882 -0.000094679 7 1 0.000119192 0.000013474 -0.000257949 8 1 -0.000019589 -0.000313479 0.000267917 9 1 0.000686894 0.000160382 0.000765914 10 1 -0.000604114 0.000761421 -0.000153058 11 1 -0.000321741 0.002522740 -0.000434694 12 6 -0.003585723 0.000932887 0.000925160 13 6 0.001569978 0.004785362 -0.000127069 14 1 0.002407989 -0.003954174 -0.000750214 15 6 -0.002840803 -0.001418207 -0.000039829 16 8 0.000053416 0.002089092 0.000011929 17 8 0.000507375 0.001682059 0.000246410 18 6 0.001066448 -0.003804719 -0.002512316 19 8 -0.000109926 0.000023269 0.000294307 20 1 -0.001108929 0.001731022 0.000685858 ------------------------------------------------------------------- Cartesian Forces: Max 0.004785362 RMS 0.001806303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002394104 RMS 0.000738386 Search for a saddle point. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00761 0.00404 0.01389 0.01797 0.02072 Eigenvalues --- 0.02080 0.02465 0.02686 0.02814 0.03154 Eigenvalues --- 0.03667 0.03726 0.04399 0.04665 0.05111 Eigenvalues --- 0.05447 0.06421 0.06795 0.06858 0.06918 Eigenvalues --- 0.07061 0.07162 0.08073 0.09688 0.10262 Eigenvalues --- 0.10774 0.13369 0.13435 0.15699 0.15847 Eigenvalues --- 0.16457 0.21316 0.24986 0.25027 0.25929 Eigenvalues --- 0.28001 0.32264 0.33022 0.33411 0.34874 Eigenvalues --- 0.35407 0.35409 0.35441 0.35445 0.35869 Eigenvalues --- 0.35957 0.35979 0.38555 0.41057 0.43535 Eigenvalues --- 0.43941 0.44737 1.04148 1.04168 Eigenvectors required to have negative eigenvalues: R13 R7 D72 D57 D73 1 -0.47053 -0.43242 0.25689 -0.22541 0.16164 D1 D10 D68 D4 A32 1 -0.13986 0.13386 0.13182 -0.13078 0.13021 RFO step: Lambda0=1.447623185D-03 Lambda=-3.07913337D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.08917416 RMS(Int)= 0.00298675 Iteration 2 RMS(Cart)= 0.00368731 RMS(Int)= 0.00129789 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00129789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81940 0.00201 0.00000 0.00883 0.00745 2.82686 R2 2.83889 -0.00139 0.00000 -0.00144 0.00028 2.83917 R3 2.07742 -0.00076 0.00000 -0.00440 -0.00440 2.07302 R4 2.04704 0.00133 0.00000 0.00507 0.00507 2.05212 R5 2.62159 0.00019 0.00000 0.01661 0.01751 2.63910 R6 2.04226 -0.00022 0.00000 -0.00062 -0.00062 2.04164 R7 4.33530 0.00130 0.00000 -0.16827 -0.16798 4.16732 R8 2.65250 -0.00062 0.00000 -0.02163 -0.02154 2.63096 R9 2.03994 0.00031 0.00000 0.00089 0.00089 2.04083 R10 2.61886 0.00239 0.00000 0.02243 0.02158 2.64044 R11 2.04004 0.00009 0.00000 0.00056 0.00056 2.04060 R12 2.04171 0.00000 0.00000 0.00056 0.00056 2.04228 R13 4.22036 0.00066 0.00000 -0.20688 -0.20730 4.01306 R14 2.59516 0.00201 0.00000 0.02610 0.02567 2.62083 R15 2.79078 -0.00039 0.00000 -0.00201 -0.00171 2.78907 R16 2.02980 0.00039 0.00000 0.00114 0.00114 2.03094 R17 2.03361 0.00002 0.00000 -0.00005 -0.00005 2.03356 R18 2.79811 0.00176 0.00000 0.00549 0.00513 2.80324 R19 2.24530 0.00049 0.00000 0.00086 0.00086 2.24616 R20 2.61853 -0.00080 0.00000 -0.00248 -0.00263 2.61591 R21 2.62679 -0.00030 0.00000 0.00031 0.00059 2.62738 R22 2.24452 0.00025 0.00000 0.00115 0.00115 2.24567 A1 1.75771 0.00018 0.00000 -0.00992 -0.01075 1.74697 A2 1.84817 -0.00030 0.00000 0.01830 0.01943 1.86760 A3 2.05120 0.00048 0.00000 -0.00498 -0.00602 2.04518 A4 1.84703 -0.00031 0.00000 0.00757 0.00774 1.85477 A5 2.07530 -0.00050 0.00000 -0.01739 -0.01715 2.05814 A6 1.86434 0.00036 0.00000 0.01100 0.01089 1.87523 A7 1.86261 0.00036 0.00000 0.00186 0.00196 1.86458 A8 2.15626 0.00016 0.00000 0.00224 0.00313 2.15938 A9 1.60855 -0.00091 0.00000 -0.02540 -0.02863 1.57992 A10 2.19813 -0.00019 0.00000 -0.00855 -0.00936 2.18877 A11 1.62318 0.00040 0.00000 0.04546 0.04611 1.66929 A12 1.79619 -0.00033 0.00000 -0.00727 -0.00571 1.79047 A13 1.90190 -0.00022 0.00000 -0.00181 -0.00124 1.90066 A14 2.18690 -0.00003 0.00000 -0.00051 -0.00071 2.18618 A15 2.18580 0.00031 0.00000 0.00195 0.00146 2.18726 A16 1.90225 0.00046 0.00000 0.00049 -0.00068 1.90157 A17 2.18338 0.00003 0.00000 0.00158 0.00193 2.18530 A18 2.19074 -0.00048 0.00000 -0.00447 -0.00401 2.18673 A19 1.85862 -0.00010 0.00000 -0.00096 -0.00005 1.85857 A20 2.15744 -0.00012 0.00000 -0.00705 -0.00803 2.14941 A21 1.58339 -0.00019 0.00000 0.03023 0.02875 1.61214 A22 2.18242 0.00060 0.00000 0.00152 0.00168 2.18410 A23 1.70367 -0.00025 0.00000 -0.01626 -0.01772 1.68596 A24 1.78831 -0.00046 0.00000 0.00215 0.00428 1.79259 A25 1.75512 -0.00027 0.00000 0.00804 0.00363 1.75876 A26 1.66764 0.00039 0.00000 0.04847 0.05236 1.72000 A27 1.64469 -0.00035 0.00000 -0.00402 -0.00369 1.64100 A28 1.87885 -0.00006 0.00000 -0.00426 -0.00559 1.87325 A29 2.23104 0.00010 0.00000 -0.00274 -0.00154 2.22950 A30 2.10096 0.00009 0.00000 -0.01230 -0.01314 2.08782 A31 1.79321 0.00001 0.00000 0.01792 0.01392 1.80712 A32 1.67347 -0.00094 0.00000 0.04767 0.05090 1.72437 A33 1.69743 0.00093 0.00000 -0.04599 -0.04612 1.65131 A34 2.22210 0.00062 0.00000 -0.00967 -0.01103 2.21107 A35 1.87007 -0.00097 0.00000 -0.00232 -0.00116 1.86891 A36 2.07397 0.00044 0.00000 -0.00303 -0.00306 2.07091 A37 2.27309 -0.00029 0.00000 0.00020 0.00058 2.27367 A38 1.88507 0.00033 0.00000 0.00133 0.00055 1.88562 A39 2.12400 -0.00002 0.00000 -0.00099 -0.00067 2.12333 A40 1.90382 0.00025 0.00000 0.00444 0.00434 1.90816 A41 1.87801 0.00066 0.00000 0.00694 0.00701 1.88501 A42 2.28230 -0.00051 0.00000 -0.00259 -0.00280 2.27950 A43 2.12280 -0.00013 0.00000 -0.00402 -0.00420 2.11859 D1 -0.46986 0.00101 0.00000 -0.01346 -0.01330 -0.48316 D2 3.03560 0.00017 0.00000 0.00020 -0.00005 3.03555 D3 1.16705 0.00117 0.00000 0.02647 0.02628 1.19333 D4 1.45045 0.00065 0.00000 -0.00336 -0.00308 1.44738 D5 -1.32727 -0.00019 0.00000 0.01030 0.01017 -1.31710 D6 3.08736 0.00081 0.00000 0.03657 0.03651 3.12387 D7 -2.75257 0.00119 0.00000 0.02154 0.02207 -2.73050 D8 0.75289 0.00034 0.00000 0.03521 0.03532 0.78821 D9 -1.11567 0.00135 0.00000 0.06148 0.06166 -1.05401 D10 0.46885 -0.00118 0.00000 0.01833 0.01879 0.48764 D11 -3.08595 -0.00015 0.00000 0.00409 0.00521 -3.08074 D12 -1.24434 -0.00086 0.00000 0.02628 0.02862 -1.21572 D13 -1.45235 -0.00083 0.00000 -0.00012 -0.00059 -1.45294 D14 1.27603 0.00020 0.00000 -0.01436 -0.01417 1.26187 D15 3.11765 -0.00051 0.00000 0.00782 0.00923 3.12688 D16 2.73635 -0.00074 0.00000 -0.00939 -0.00986 2.72649 D17 -0.81845 0.00029 0.00000 -0.02363 -0.02344 -0.84189 D18 1.02316 -0.00042 0.00000 -0.00145 -0.00004 1.02312 D19 0.31219 -0.00107 0.00000 0.00357 0.00360 0.31578 D20 -2.96411 -0.00061 0.00000 0.00086 -0.00002 -2.96414 D21 3.07866 -0.00010 0.00000 -0.00753 -0.00652 3.07214 D22 -0.19764 0.00036 0.00000 -0.01025 -0.01014 -0.20778 D23 -1.31386 -0.00026 0.00000 0.01622 0.01936 -1.29450 D24 1.69303 0.00020 0.00000 0.01350 0.01574 1.70877 D25 -0.52292 -0.00072 0.00000 -0.14525 -0.14357 -0.66649 D26 1.38205 -0.00074 0.00000 -0.13709 -0.13592 1.24613 D27 -2.78742 -0.00065 0.00000 -0.14318 -0.14174 -2.92915 D28 1.34239 -0.00040 0.00000 -0.14256 -0.14187 1.20052 D29 -3.03582 -0.00041 0.00000 -0.13439 -0.13422 3.11314 D30 -0.92211 -0.00032 0.00000 -0.14048 -0.14004 -1.06215 D31 -2.70753 -0.00054 0.00000 -0.13828 -0.13738 -2.84491 D32 -0.80255 -0.00056 0.00000 -0.13012 -0.12973 -0.93229 D33 1.31116 -0.00047 0.00000 -0.13620 -0.13555 1.17561 D34 -0.00096 0.00023 0.00000 0.01002 0.01041 0.00945 D35 3.02088 0.00023 0.00000 -0.01125 -0.01198 3.00890 D36 -3.00795 -0.00020 0.00000 0.01297 0.01424 -2.99371 D37 0.01389 -0.00020 0.00000 -0.00830 -0.00816 0.00574 D38 -0.30807 0.00036 0.00000 -0.02020 -0.02071 -0.32878 D39 -3.02890 -0.00047 0.00000 -0.00309 -0.00383 -3.03273 D40 1.31557 0.00007 0.00000 0.00657 0.00415 1.31972 D41 2.95390 0.00032 0.00000 0.00067 0.00121 2.95510 D42 0.23307 -0.00051 0.00000 0.01778 0.01808 0.25115 D43 -1.70564 0.00003 0.00000 0.02744 0.02607 -1.67958 D44 0.79011 -0.00034 0.00000 -0.13693 -0.13606 0.65405 D45 3.06603 -0.00003 0.00000 -0.12312 -0.12157 2.94446 D46 -1.12070 0.00041 0.00000 -0.12524 -0.12444 -1.24514 D47 -1.07292 -0.00020 0.00000 -0.13942 -0.13882 -1.21174 D48 1.20299 0.00011 0.00000 -0.12562 -0.12433 1.07866 D49 -2.98373 0.00055 0.00000 -0.12774 -0.12720 -3.11093 D50 2.96712 -0.00059 0.00000 -0.13549 -0.13527 2.83185 D51 -1.04015 -0.00028 0.00000 -0.12169 -0.12078 -1.16093 D52 1.05631 0.00016 0.00000 -0.12381 -0.12366 0.93266 D53 -0.12945 0.00093 0.00000 0.13050 0.13422 0.00478 D54 -2.00967 0.00188 0.00000 0.05535 0.05859 -1.95108 D55 1.64810 0.00165 0.00000 0.08631 0.08871 1.73681 D56 -1.86351 0.00062 0.00000 0.07650 0.07786 -1.78565 D57 2.53945 0.00158 0.00000 0.00134 0.00223 2.54168 D58 -0.08596 0.00134 0.00000 0.03230 0.03235 -0.05362 D59 1.68356 0.00027 0.00000 0.13094 0.13182 1.81538 D60 -0.19666 0.00122 0.00000 0.05578 0.05618 -0.14048 D61 -2.82208 0.00099 0.00000 0.08674 0.08630 -2.73578 D62 -1.66909 -0.00134 0.00000 -0.06932 -0.06651 -1.73560 D63 1.45853 0.00002 0.00000 -0.04101 -0.03871 1.41982 D64 0.12779 -0.00151 0.00000 -0.04459 -0.04523 0.08256 D65 -3.02778 -0.00015 0.00000 -0.01628 -0.01743 -3.04521 D66 2.89989 -0.00118 0.00000 -0.09174 -0.09096 2.80893 D67 -0.25567 0.00018 0.00000 -0.06343 -0.06317 -0.31884 D68 -1.23028 -0.00095 0.00000 -0.01990 -0.02275 -1.25302 D69 1.86234 -0.00055 0.00000 -0.00698 -0.01028 1.85206 D70 -3.07653 -0.00108 0.00000 -0.02215 -0.02123 -3.09776 D71 0.01609 -0.00067 0.00000 -0.00923 -0.00876 0.00732 D72 0.52966 -0.00140 0.00000 0.00805 0.00888 0.53854 D73 -2.66091 -0.00100 0.00000 0.02097 0.02135 -2.63956 D74 0.06564 -0.00033 0.00000 -0.01930 -0.02013 0.04551 D75 -3.11989 0.00002 0.00000 -0.00768 -0.00892 -3.12881 D76 -0.11769 0.00106 0.00000 0.03798 0.03912 -0.07857 D77 3.03633 -0.00015 0.00000 0.01280 0.01440 3.05073 Item Value Threshold Converged? Maximum Force 0.002394 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.331072 0.001800 NO RMS Displacement 0.089267 0.001200 NO Predicted change in Energy=-1.260636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019202 0.058733 -0.002853 2 6 0 -0.009311 0.012871 1.492319 3 6 0 1.329859 0.023517 1.888389 4 6 0 2.109904 0.478755 0.828849 5 6 0 1.276974 0.776160 -0.252871 6 1 0 1.615693 1.057987 -1.239691 7 1 0 3.165201 0.701120 0.883225 8 1 0 1.684519 -0.157105 2.892333 9 1 0 -0.835010 -0.350617 2.086742 10 1 0 0.125543 -0.969610 -0.356348 11 1 0 -0.914447 0.444466 -0.481389 12 6 0 -0.279163 2.199741 1.581310 13 6 0 0.516805 2.602499 0.519395 14 1 0 1.439815 3.152384 0.580187 15 6 0 -0.385496 2.852209 -0.631259 16 8 0 -0.135510 3.172070 -1.748402 17 8 0 -1.683454 2.601760 -0.220403 18 6 0 -1.682436 2.266239 1.128854 19 8 0 -2.696257 2.097486 1.725408 20 1 0 -0.055951 2.260593 2.630838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495908 0.000000 3 C 2.323360 1.396553 0.000000 4 C 2.324057 2.268989 1.392242 0.000000 5 C 1.502425 2.298439 2.270299 1.397261 0.000000 6 H 2.280604 3.346159 3.307070 2.204226 1.080727 7 H 3.367226 3.304876 2.199541 1.079840 2.204936 8 H 3.366208 2.204085 1.079959 2.200736 3.305962 9 H 2.280245 1.080389 2.205896 3.307971 3.347221 10 H 1.096996 2.097862 2.734140 2.727663 2.093852 11 H 1.085933 2.213836 3.290889 3.296149 2.228131 12 C 2.676016 2.205252 2.723820 3.039017 2.795060 13 C 2.651564 2.815946 3.030899 2.672829 2.123621 14 H 3.469775 3.576100 3.393123 2.767515 2.523280 15 C 2.886620 3.565521 4.158433 3.740618 2.686441 16 O 3.571181 4.527553 5.028612 4.351787 3.157865 17 O 3.046974 3.526828 4.491591 4.471873 3.478219 18 C 2.986669 2.830039 3.831529 4.203207 3.589931 19 O 3.782859 3.408758 4.531834 5.150077 4.630988 20 H 3.433054 2.520050 2.734265 3.333622 3.506566 6 7 8 9 10 6 H 0.000000 7 H 2.652376 0.000000 8 H 4.307529 2.639221 0.000000 9 H 4.365234 4.307701 2.652253 0.000000 10 H 2.666832 3.683395 3.693846 2.697128 0.000000 11 H 2.711648 4.309474 4.300990 2.689566 1.759780 12 C 3.584986 3.820579 3.336098 2.658712 3.736722 13 C 2.586012 3.280490 3.822278 3.606227 3.698646 14 H 2.780178 3.012886 4.044579 4.440220 4.426652 15 C 2.755754 4.419083 5.075100 4.224653 3.865623 16 O 2.791926 4.891395 5.994359 5.254232 4.377155 17 O 3.782401 5.323522 5.351981 3.841784 4.005701 18 C 4.236453 5.099952 4.507643 2.912665 3.993161 19 O 5.335287 6.084061 5.063210 3.096452 4.658685 20 H 4.384250 3.982703 2.990464 2.778739 4.403456 11 12 13 14 15 11 H 0.000000 12 C 2.781960 0.000000 13 C 2.776177 1.386882 0.000000 14 H 3.741966 2.205597 1.076111 0.000000 15 C 2.469712 2.309217 1.483411 2.211214 0.000000 16 O 3.106749 3.471748 2.427515 2.811470 1.188617 17 O 2.305082 2.319444 2.321303 3.270924 1.384277 18 C 2.549814 1.475911 2.306767 3.291617 2.263496 19 O 3.282876 2.423544 3.468902 4.419439 3.385721 20 H 3.704226 1.074726 2.214303 2.690311 3.331649 16 17 18 19 20 16 O 0.000000 17 O 2.248592 0.000000 18 C 3.390001 1.390349 0.000000 19 O 4.447416 2.250831 1.188355 0.000000 20 H 4.473797 3.300717 2.213920 2.796002 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 0.947119 -0.022225 1.316330 2 6 0 1.336684 1.183724 0.521556 3 6 0 2.406489 0.803758 -0.291773 4 6 0 2.439031 -0.585659 -0.374227 5 6 0 1.382786 -1.109609 0.375548 6 1 0 1.218946 -2.160013 0.569919 7 1 0 3.084960 -1.155751 -1.025245 8 1 0 3.018929 1.478176 -0.871764 9 1 0 1.102370 2.196781 0.814905 10 1 0 1.624620 -0.071371 2.177711 11 1 0 -0.068657 -0.057406 1.698706 12 6 0 -0.232734 0.737855 -0.962110 13 6 0 -0.155652 -0.645949 -1.012974 14 1 0 0.186158 -1.240746 -1.842069 15 6 0 -1.248733 -1.174826 -0.160936 16 8 0 -1.532704 -2.295034 0.117102 17 8 0 -1.945042 -0.098008 0.360448 18 6 0 -1.412029 1.082711 -0.144399 19 8 0 -1.907920 2.136455 0.092043 20 1 0 0.140235 1.444347 -1.680997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5247299 1.0289697 0.7439392 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 710.5012948540 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.36D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.017693 0.007669 0.006056 Ang= 2.32 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.359674251 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001350326 -0.004624325 -0.001665995 2 6 -0.002074049 0.005173119 0.000234040 3 6 0.003771571 0.000108830 -0.001515925 4 6 0.000532208 -0.003526454 0.005964838 5 6 -0.003111874 0.004226288 -0.000076529 6 1 0.000212233 -0.000197162 0.000155009 7 1 0.000006470 -0.000111495 -0.000578538 8 1 -0.000139127 -0.000238293 -0.000197349 9 1 0.000271457 -0.000739371 -0.000087350 10 1 -0.000504780 -0.000379816 -0.000230977 11 1 0.001507472 -0.000537490 0.000062004 12 6 -0.002715494 -0.006487523 0.003418254 13 6 0.002648530 -0.000082212 -0.006915434 14 1 0.001115960 -0.001750829 -0.000891000 15 6 -0.002756760 0.004257166 0.001384107 16 8 0.000022507 0.001047049 0.000371288 17 8 0.000510703 -0.000800209 -0.000107072 18 6 0.000053844 0.003427958 0.000964561 19 8 0.000131689 -0.001799839 -0.000359981 20 1 -0.000832886 0.003034608 0.000072050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006915434 RMS 0.002347201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005015910 RMS 0.001040965 Search for a saddle point. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00980 0.00555 0.01250 0.01866 0.02064 Eigenvalues --- 0.02080 0.02239 0.02498 0.02772 0.03100 Eigenvalues --- 0.03418 0.03701 0.04384 0.04700 0.05106 Eigenvalues --- 0.05533 0.06377 0.06641 0.06879 0.06962 Eigenvalues --- 0.07017 0.07118 0.08062 0.09541 0.10267 Eigenvalues --- 0.10525 0.13331 0.13480 0.15695 0.15845 Eigenvalues --- 0.16446 0.21193 0.24982 0.25018 0.25929 Eigenvalues --- 0.28005 0.32226 0.33014 0.33414 0.34868 Eigenvalues --- 0.35408 0.35410 0.35440 0.35445 0.35887 Eigenvalues --- 0.35957 0.35981 0.38519 0.41066 0.43599 Eigenvalues --- 0.43869 0.44759 1.04146 1.04169 Eigenvectors required to have negative eigenvalues: R13 R7 D72 D57 D10 1 -0.46509 -0.35616 0.21615 -0.18983 0.16130 D1 D73 D67 D4 A32 1 -0.15933 0.14933 -0.14631 -0.13913 0.13421 RFO step: Lambda0=3.381906561D-04 Lambda=-2.01599558D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04070704 RMS(Int)= 0.00095610 Iteration 2 RMS(Cart)= 0.00107666 RMS(Int)= 0.00033026 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00033026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82686 0.00050 0.00000 0.00516 0.00471 2.83156 R2 2.83917 -0.00015 0.00000 -0.00617 -0.00628 2.83289 R3 2.07302 0.00037 0.00000 -0.00005 -0.00005 2.07297 R4 2.05212 -0.00147 0.00000 -0.00129 -0.00129 2.05083 R5 2.63910 0.00229 0.00000 -0.00651 -0.00635 2.63275 R6 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R7 4.16732 -0.00005 0.00000 0.00878 0.00880 4.17612 R8 2.63096 -0.00322 0.00000 0.00116 0.00140 2.63236 R9 2.04083 -0.00018 0.00000 -0.00063 -0.00063 2.04020 R10 2.64044 0.00391 0.00000 -0.00527 -0.00528 2.63517 R11 2.04060 -0.00005 0.00000 -0.00037 -0.00037 2.04023 R12 2.04228 -0.00013 0.00000 -0.00061 -0.00061 2.04167 R13 4.01306 0.00047 0.00000 0.12833 0.12836 4.14142 R14 2.62083 0.00502 0.00000 -0.00045 -0.00071 2.62012 R15 2.78907 -0.00043 0.00000 -0.00048 -0.00041 2.78865 R16 2.03094 0.00006 0.00000 0.00076 0.00076 2.03170 R17 2.03356 0.00001 0.00000 -0.00129 -0.00129 2.03227 R18 2.80324 0.00097 0.00000 -0.00900 -0.00930 2.79394 R19 2.24616 -0.00005 0.00000 -0.00004 -0.00004 2.24612 R20 2.61591 -0.00019 0.00000 0.00502 0.00521 2.62112 R21 2.62738 -0.00003 0.00000 -0.00375 -0.00332 2.62406 R22 2.24567 -0.00004 0.00000 0.00036 0.00036 2.24602 A1 1.74697 -0.00051 0.00000 0.00230 0.00239 1.74936 A2 1.86760 0.00056 0.00000 0.00272 0.00276 1.87036 A3 2.04518 0.00017 0.00000 -0.00222 -0.00244 2.04274 A4 1.85477 0.00085 0.00000 0.01359 0.01355 1.86832 A5 2.05814 -0.00052 0.00000 -0.01383 -0.01386 2.04428 A6 1.87523 -0.00036 0.00000 0.00021 0.00029 1.87552 A7 1.86458 -0.00018 0.00000 0.00103 0.00098 1.86556 A8 2.15938 -0.00002 0.00000 -0.00197 -0.00206 2.15733 A9 1.57992 0.00162 0.00000 0.00578 0.00569 1.58561 A10 2.18877 -0.00026 0.00000 -0.00436 -0.00431 2.18445 A11 1.66929 0.00013 0.00000 0.00600 0.00596 1.67526 A12 1.79047 -0.00040 0.00000 0.00221 0.00229 1.79276 A13 1.90066 0.00030 0.00000 0.00068 0.00064 1.90131 A14 2.18618 -0.00027 0.00000 -0.00072 -0.00073 2.18546 A15 2.18726 -0.00002 0.00000 0.00169 0.00166 2.18893 A16 1.90157 -0.00008 0.00000 0.00178 0.00159 1.90316 A17 2.18530 0.00053 0.00000 0.00267 0.00274 2.18804 A18 2.18673 -0.00044 0.00000 -0.00248 -0.00245 2.18428 A19 1.85857 -0.00047 0.00000 0.00401 0.00401 1.86258 A20 2.14941 -0.00034 0.00000 0.00736 0.00697 2.15638 A21 1.61214 0.00162 0.00000 -0.02184 -0.02174 1.59040 A22 2.18410 0.00028 0.00000 -0.00067 -0.00060 2.18350 A23 1.68596 0.00018 0.00000 -0.00225 -0.00240 1.68356 A24 1.79259 -0.00048 0.00000 -0.00086 -0.00072 1.79186 A25 1.75876 -0.00047 0.00000 0.01579 0.01592 1.77467 A26 1.72000 0.00203 0.00000 -0.00208 -0.00177 1.71823 A27 1.64100 -0.00035 0.00000 0.01127 0.01102 1.65202 A28 1.87325 -0.00034 0.00000 -0.00076 -0.00123 1.87203 A29 2.22950 0.00047 0.00000 -0.00673 -0.00689 2.22261 A30 2.08782 -0.00058 0.00000 -0.00456 -0.00436 2.08346 A31 1.80712 -0.00098 0.00000 -0.02195 -0.02206 1.78506 A32 1.72437 -0.00110 0.00000 -0.06023 -0.06032 1.66405 A33 1.65131 0.00383 0.00000 0.06554 0.06565 1.71695 A34 2.21107 0.00068 0.00000 0.01151 0.00969 2.22075 A35 1.86891 -0.00116 0.00000 -0.00069 -0.00078 1.86813 A36 2.07091 -0.00021 0.00000 0.00581 0.00704 2.07795 A37 2.27367 -0.00031 0.00000 0.00014 0.00046 2.27413 A38 1.88562 0.00032 0.00000 0.00559 0.00472 1.89035 A39 2.12333 -0.00003 0.00000 -0.00503 -0.00470 2.11863 A40 1.90816 0.00081 0.00000 -0.00823 -0.00844 1.89972 A41 1.88501 0.00041 0.00000 0.00462 0.00433 1.88934 A42 2.27950 -0.00029 0.00000 -0.00346 -0.00338 2.27612 A43 2.11859 -0.00012 0.00000 -0.00095 -0.00087 2.11772 D1 -0.48316 -0.00148 0.00000 0.01346 0.01346 -0.46970 D2 3.03555 -0.00022 0.00000 0.02787 0.02782 3.06336 D3 1.19333 -0.00086 0.00000 0.02154 0.02148 1.21482 D4 1.44738 -0.00058 0.00000 0.03000 0.03006 1.47744 D5 -1.31710 0.00067 0.00000 0.04441 0.04442 -1.27268 D6 3.12387 0.00004 0.00000 0.03808 0.03809 -3.12123 D7 -2.73050 -0.00050 0.00000 0.03092 0.03097 -2.69953 D8 0.78821 0.00076 0.00000 0.04533 0.04533 0.83354 D9 -1.05401 0.00012 0.00000 0.03901 0.03900 -1.01501 D10 0.48764 0.00135 0.00000 -0.01691 -0.01684 0.47080 D11 -3.08074 0.00026 0.00000 0.00621 0.00644 -3.07430 D12 -1.21572 0.00071 0.00000 -0.00824 -0.00798 -1.22371 D13 -1.45294 0.00068 0.00000 -0.02487 -0.02498 -1.47792 D14 1.26187 -0.00041 0.00000 -0.00175 -0.00170 1.26016 D15 3.12688 0.00005 0.00000 -0.01620 -0.01613 3.11075 D16 2.72649 0.00082 0.00000 -0.02684 -0.02687 2.69961 D17 -0.84189 -0.00027 0.00000 -0.00372 -0.00359 -0.84549 D18 1.02312 0.00018 0.00000 -0.01817 -0.01802 1.00510 D19 0.31578 0.00096 0.00000 -0.00577 -0.00581 0.30997 D20 -2.96414 0.00108 0.00000 0.00690 0.00688 -2.95726 D21 3.07214 -0.00026 0.00000 -0.01980 -0.01980 3.05234 D22 -0.20778 -0.00014 0.00000 -0.00713 -0.00711 -0.21489 D23 -1.29450 -0.00076 0.00000 -0.01380 -0.01374 -1.30824 D24 1.70877 -0.00065 0.00000 -0.00114 -0.00105 1.70772 D25 -0.66649 0.00050 0.00000 0.01026 0.01030 -0.65619 D26 1.24613 0.00056 0.00000 0.01252 0.01221 1.25834 D27 -2.92915 0.00023 0.00000 0.00994 0.00983 -2.91932 D28 1.20052 0.00049 0.00000 0.01214 0.01218 1.21270 D29 3.11314 0.00055 0.00000 0.01441 0.01408 3.12722 D30 -1.06215 0.00023 0.00000 0.01182 0.01171 -1.05044 D31 -2.84491 0.00014 0.00000 0.01032 0.01045 -2.83446 D32 -0.93229 0.00019 0.00000 0.01259 0.01235 -0.91993 D33 1.17561 -0.00013 0.00000 0.01000 0.00997 1.18559 D34 0.00945 0.00003 0.00000 -0.00627 -0.00620 0.00325 D35 3.00890 0.00004 0.00000 0.00808 0.00820 3.01709 D36 -2.99371 -0.00007 0.00000 -0.01871 -0.01869 -3.01240 D37 0.00574 -0.00005 0.00000 -0.00436 -0.00429 0.00145 D38 -0.32878 -0.00106 0.00000 0.01408 0.01408 -0.31470 D39 -3.03273 0.00027 0.00000 -0.01218 -0.01205 -3.04478 D40 1.31972 0.00064 0.00000 -0.00903 -0.00899 1.31074 D41 2.95510 -0.00117 0.00000 -0.00081 -0.00080 2.95430 D42 0.25115 0.00016 0.00000 -0.02706 -0.02693 0.22422 D43 -1.67958 0.00053 0.00000 -0.02392 -0.02387 -1.70345 D44 0.65405 0.00028 0.00000 0.01615 0.01568 0.66974 D45 2.94446 0.00012 0.00000 -0.00768 -0.00634 2.93812 D46 -1.24514 0.00057 0.00000 0.00207 0.00237 -1.24277 D47 -1.21174 0.00052 0.00000 0.01520 0.01460 -1.19714 D48 1.07866 0.00036 0.00000 -0.00864 -0.00742 1.07124 D49 -3.11093 0.00081 0.00000 0.00111 0.00129 -3.10964 D50 2.83185 0.00031 0.00000 0.01705 0.01639 2.84824 D51 -1.16093 0.00015 0.00000 -0.00679 -0.00563 -1.16657 D52 0.93266 0.00060 0.00000 0.00296 0.00308 0.93573 D53 0.00478 -0.00028 0.00000 -0.01191 -0.01153 -0.00675 D54 -1.95108 0.00173 0.00000 0.08378 0.08441 -1.86668 D55 1.73681 0.00320 0.00000 0.05142 0.05168 1.78849 D56 -1.78565 -0.00221 0.00000 -0.01518 -0.01507 -1.80071 D57 2.54168 -0.00020 0.00000 0.08051 0.08087 2.62255 D58 -0.05362 0.00127 0.00000 0.04814 0.04814 -0.00548 D59 1.81538 -0.00095 0.00000 0.01371 0.01374 1.82912 D60 -0.14048 0.00106 0.00000 0.10940 0.10968 -0.03080 D61 -2.73578 0.00253 0.00000 0.07704 0.07695 -2.65882 D62 -1.73560 -0.00089 0.00000 -0.03641 -0.03647 -1.77207 D63 1.41982 -0.00092 0.00000 -0.05386 -0.05392 1.36590 D64 0.08256 -0.00075 0.00000 -0.02039 -0.02031 0.06224 D65 -3.04521 -0.00077 0.00000 -0.03784 -0.03776 -3.08297 D66 2.80893 -0.00156 0.00000 -0.04729 -0.04728 2.76165 D67 -0.31884 -0.00159 0.00000 -0.06474 -0.06473 -0.38357 D68 -1.25302 -0.00076 0.00000 -0.08343 -0.08343 -1.33645 D69 1.85206 -0.00130 0.00000 -0.06119 -0.06109 1.79097 D70 -3.09776 -0.00084 0.00000 -0.08245 -0.08277 3.10265 D71 0.00732 -0.00138 0.00000 -0.06021 -0.06043 -0.05311 D72 0.53854 0.00013 0.00000 -0.11408 -0.11358 0.42496 D73 -2.63956 -0.00041 0.00000 -0.09184 -0.09124 -2.73080 D74 0.04551 0.00091 0.00000 0.04747 0.04762 0.09313 D75 -3.12881 0.00042 0.00000 0.06751 0.06769 -3.06112 D76 -0.07857 -0.00020 0.00000 -0.01793 -0.01792 -0.09649 D77 3.05073 -0.00018 0.00000 -0.00244 -0.00239 3.04834 Item Value Threshold Converged? Maximum Force 0.005016 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.316087 0.001800 NO RMS Displacement 0.040644 0.001200 NO Predicted change in Energy=-9.443088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003111 0.034227 0.002360 2 6 0 -0.001909 0.015188 1.500637 3 6 0 1.331391 0.028573 1.904513 4 6 0 2.121976 0.455073 0.839863 5 6 0 1.302770 0.723514 -0.256215 6 1 0 1.652801 0.988717 -1.243343 7 1 0 3.179302 0.667063 0.892329 8 1 0 1.678261 -0.141127 2.912716 9 1 0 -0.828328 -0.347240 2.094710 10 1 0 0.108823 -1.003666 -0.334666 11 1 0 -0.882861 0.441802 -0.485173 12 6 0 -0.283103 2.206289 1.561440 13 6 0 0.499939 2.619523 0.494440 14 1 0 1.450843 3.119750 0.540335 15 6 0 -0.417727 2.922808 -0.624417 16 8 0 -0.190025 3.339337 -1.714101 17 8 0 -1.710028 2.618777 -0.222682 18 6 0 -1.689603 2.256746 1.117731 19 8 0 -2.694245 2.041698 1.715296 20 1 0 -0.057089 2.294208 2.608859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498398 0.000000 3 C 2.323599 1.393193 0.000000 4 C 2.322609 2.267379 1.392984 0.000000 5 C 1.499101 2.300097 2.269914 1.394470 0.000000 6 H 2.281419 3.348918 3.306687 2.201056 1.080405 7 H 3.364562 3.303799 2.201581 1.079644 2.200843 8 H 3.365699 2.200312 1.079625 2.202057 3.306164 9 H 2.281321 1.080390 2.200408 3.304941 3.348872 10 H 1.096968 2.102062 2.752111 2.749586 2.101147 11 H 1.085250 2.213938 3.283942 3.284044 2.215574 12 C 2.688304 2.209908 2.732533 3.061345 2.831516 13 C 2.679358 2.836697 3.064742 2.726751 2.191546 14 H 3.453093 3.559632 3.380921 2.764171 2.529499 15 C 2.984738 3.625330 4.222735 3.831961 2.816483 16 O 3.728931 4.628163 5.135195 4.493001 3.346102 17 O 3.105497 3.558958 4.525964 4.527127 3.559509 18 C 3.004646 2.831874 3.835386 4.225088 3.632193 19 O 3.769124 3.376610 4.504911 5.145847 4.647644 20 H 3.450256 2.534785 2.749015 3.355606 3.539060 6 7 8 9 10 6 H 0.000000 7 H 2.644761 0.000000 8 H 4.306974 2.643531 0.000000 9 H 4.368453 4.305302 2.644731 0.000000 10 H 2.679394 3.704685 3.708450 2.685334 0.000000 11 H 2.702503 4.295279 4.294742 2.698400 1.759394 12 C 3.618980 3.847749 3.344138 2.664987 3.748685 13 C 2.647359 3.339073 3.854568 3.623098 3.737364 14 H 2.786323 3.021117 4.038964 4.430657 4.423710 15 C 2.900149 4.508605 5.127589 4.272641 3.972205 16 O 3.023745 5.028607 6.083712 5.339037 4.566599 17 O 3.873948 5.381263 5.378504 3.865872 4.054979 18 C 4.284184 5.126805 4.507136 2.911534 3.996759 19 O 5.362754 6.088140 5.031635 3.054935 4.618850 20 H 4.412198 4.008529 3.005766 2.799358 4.423555 11 12 13 14 15 11 H 0.000000 12 C 2.767987 0.000000 13 C 2.759393 1.386509 0.000000 14 H 3.697195 2.209895 1.075431 0.000000 15 C 2.528068 2.304234 1.478490 2.210653 0.000000 16 O 3.222730 3.467223 2.423187 2.796989 1.188594 17 O 2.343572 2.321499 2.323407 3.290027 1.387036 18 C 2.552285 1.475692 2.305253 3.307652 2.257518 19 O 3.268462 2.421646 3.468023 4.441225 3.381293 20 H 3.699506 1.075127 2.210629 2.689642 3.313498 16 17 18 19 20 16 O 0.000000 17 O 2.248098 0.000000 18 C 3.382308 1.388593 0.000000 19 O 4.440242 2.248880 1.188543 0.000000 20 H 4.449489 3.294720 2.211327 2.795855 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 0.997762 -0.014215 1.320321 2 6 0 1.399868 1.150552 0.467780 3 6 0 2.443560 0.715282 -0.345997 4 6 0 2.450327 -0.677538 -0.366265 5 6 0 1.408131 -1.149238 0.431151 6 1 0 1.227354 -2.187984 0.666953 7 1 0 3.076826 -1.290281 -0.996881 8 1 0 3.062682 1.352940 -0.958917 9 1 0 1.203625 2.179940 0.730634 10 1 0 1.668469 -0.026923 2.188265 11 1 0 -0.020520 -0.022732 1.695552 12 6 0 -0.216828 0.698756 -0.969532 13 6 0 -0.207359 -0.687705 -0.975993 14 1 0 0.153336 -1.332421 -1.757525 15 6 0 -1.348228 -1.132531 -0.147453 16 8 0 -1.741505 -2.227698 0.094826 17 8 0 -1.963690 -0.009570 0.385497 18 6 0 -1.364626 1.124926 -0.145757 19 8 0 -1.782997 2.212346 0.089019 20 1 0 0.158132 1.357098 -1.732348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5249282 1.0010084 0.7288970 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.8394902586 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.38D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 0.009373 -0.003471 0.021905 Ang= 2.76 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.360426731 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158824 -0.001240935 -0.000516107 2 6 -0.001761975 0.001490827 -0.000314470 3 6 0.001296457 -0.000302453 -0.000335759 4 6 0.000697567 -0.000487463 0.000738598 5 6 -0.001110856 0.001397073 -0.000014101 6 1 -0.000082384 0.000124620 -0.000070544 7 1 0.000172118 0.000056042 -0.000121649 8 1 0.000000308 -0.000070440 0.000135303 9 1 -0.000130855 0.000052387 0.000015176 10 1 -0.000001322 -0.000206400 0.000031329 11 1 0.000214383 -0.000607688 -0.000103349 12 6 0.001729442 -0.001393860 0.001094900 13 6 0.001127208 -0.000196076 0.000283881 14 1 -0.000057548 -0.000085249 -0.000347130 15 6 -0.001761533 0.001104200 -0.002414112 16 8 0.000703917 -0.000196624 0.000203444 17 8 0.002684368 -0.000166071 0.001920025 18 6 -0.003328848 0.001006817 -0.000543477 19 8 0.000441664 -0.000847483 0.000327816 20 1 -0.000673288 0.000568775 0.000030224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003328848 RMS 0.000980423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002011416 RMS 0.000390264 Search for a saddle point. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00737 0.00708 0.01188 0.01838 0.02060 Eigenvalues --- 0.02081 0.02171 0.02495 0.02761 0.03100 Eigenvalues --- 0.03419 0.03730 0.04288 0.04669 0.05088 Eigenvalues --- 0.05549 0.06377 0.06644 0.06865 0.06974 Eigenvalues --- 0.07042 0.07236 0.08061 0.09565 0.10283 Eigenvalues --- 0.10524 0.13350 0.13535 0.15699 0.15846 Eigenvalues --- 0.16452 0.21420 0.24995 0.25095 0.26150 Eigenvalues --- 0.28011 0.32238 0.33234 0.33461 0.34859 Eigenvalues --- 0.35408 0.35425 0.35443 0.35464 0.35874 Eigenvalues --- 0.35956 0.35977 0.38532 0.41143 0.43824 Eigenvalues --- 0.43890 0.44866 1.04139 1.04162 Eigenvectors required to have negative eigenvalues: R13 R7 D72 D57 D67 1 -0.46467 -0.39141 0.18008 -0.17324 -0.16193 D10 D1 D59 D44 D28 1 0.14636 -0.14523 0.13706 -0.13094 -0.12876 RFO step: Lambda0=1.312246381D-04 Lambda=-1.44403303D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01369716 RMS(Int)= 0.00011168 Iteration 2 RMS(Cart)= 0.00012656 RMS(Int)= 0.00005831 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83156 0.00022 0.00000 0.00067 0.00060 2.83216 R2 2.83289 0.00055 0.00000 -0.00042 -0.00034 2.83255 R3 2.07297 0.00019 0.00000 0.00095 0.00095 2.07392 R4 2.05083 -0.00038 0.00000 -0.00071 -0.00071 2.05011 R5 2.63275 0.00126 0.00000 -0.00345 -0.00341 2.62934 R6 2.04164 0.00009 0.00000 0.00017 0.00017 2.04182 R7 4.17612 -0.00023 0.00000 0.05335 0.05337 4.22949 R8 2.63236 -0.00029 0.00000 0.00626 0.00626 2.63862 R9 2.04020 0.00015 0.00000 0.00053 0.00053 2.04073 R10 2.63517 0.00085 0.00000 -0.00452 -0.00456 2.63061 R11 2.04023 0.00018 0.00000 0.00049 0.00049 2.04072 R12 2.04167 0.00006 0.00000 0.00004 0.00004 2.04171 R13 4.14142 -0.00019 0.00000 0.06221 0.06218 4.20360 R14 2.62012 0.00124 0.00000 -0.00529 -0.00526 2.61486 R15 2.78865 0.00110 0.00000 0.00441 0.00443 2.79308 R16 2.03170 -0.00008 0.00000 -0.00026 -0.00026 2.03144 R17 2.03227 -0.00012 0.00000 -0.00066 -0.00066 2.03161 R18 2.79394 0.00083 0.00000 0.00118 0.00118 2.79512 R19 2.24612 -0.00011 0.00000 -0.00023 -0.00023 2.24588 R20 2.62112 -0.00046 0.00000 -0.00086 -0.00089 2.62023 R21 2.62406 -0.00050 0.00000 -0.00241 -0.00243 2.62163 R22 2.24602 -0.00005 0.00000 -0.00017 -0.00017 2.24585 A1 1.74936 -0.00023 0.00000 0.00219 0.00215 1.75151 A2 1.87036 0.00022 0.00000 -0.00532 -0.00528 1.86508 A3 2.04274 -0.00002 0.00000 0.00420 0.00415 2.04689 A4 1.86832 0.00028 0.00000 -0.00241 -0.00242 1.86591 A5 2.04428 -0.00001 0.00000 0.00351 0.00351 2.04779 A6 1.87552 -0.00018 0.00000 -0.00311 -0.00310 1.87242 A7 1.86556 -0.00011 0.00000 0.00182 0.00179 1.86735 A8 2.15733 -0.00011 0.00000 0.00084 0.00087 2.15820 A9 1.58561 0.00061 0.00000 0.00320 0.00312 1.58873 A10 2.18445 0.00010 0.00000 0.00281 0.00271 2.18717 A11 1.67526 -0.00023 0.00000 -0.01185 -0.01182 1.66344 A12 1.79276 -0.00007 0.00000 -0.00422 -0.00419 1.78857 A13 1.90131 0.00008 0.00000 0.00058 0.00060 1.90191 A14 2.18546 -0.00009 0.00000 -0.00045 -0.00046 2.18499 A15 2.18893 0.00000 0.00000 0.00028 0.00026 2.18919 A16 1.90316 -0.00017 0.00000 -0.00037 -0.00042 1.90273 A17 2.18804 0.00020 0.00000 0.00053 0.00055 2.18860 A18 2.18428 -0.00003 0.00000 0.00042 0.00044 2.18472 A19 1.86258 0.00013 0.00000 0.00333 0.00332 1.86589 A20 2.15638 -0.00015 0.00000 0.00205 0.00193 2.15830 A21 1.59040 0.00053 0.00000 -0.00617 -0.00620 1.58420 A22 2.18350 -0.00009 0.00000 0.00207 0.00203 2.18553 A23 1.68356 -0.00012 0.00000 -0.00236 -0.00241 1.68115 A24 1.79186 -0.00008 0.00000 -0.00828 -0.00821 1.78366 A25 1.77467 -0.00012 0.00000 -0.00093 -0.00103 1.77364 A26 1.71823 -0.00008 0.00000 -0.02242 -0.02229 1.69594 A27 1.65202 0.00020 0.00000 -0.00068 -0.00073 1.65129 A28 1.87203 0.00006 0.00000 0.00280 0.00268 1.87471 A29 2.22261 0.00022 0.00000 0.00786 0.00787 2.23048 A30 2.08346 -0.00031 0.00000 -0.00018 -0.00034 2.08312 A31 1.78506 -0.00012 0.00000 -0.00276 -0.00282 1.78224 A32 1.66405 -0.00001 0.00000 -0.02162 -0.02145 1.64260 A33 1.71695 0.00004 0.00000 0.00299 0.00294 1.71989 A34 2.22075 0.00018 0.00000 0.00960 0.00939 2.23015 A35 1.86813 0.00012 0.00000 0.00221 0.00223 1.87037 A36 2.07795 -0.00026 0.00000 0.00020 0.00005 2.07800 A37 2.27413 -0.00027 0.00000 -0.00156 -0.00155 2.27258 A38 1.89035 -0.00105 0.00000 -0.00505 -0.00508 1.88526 A39 2.11863 0.00133 0.00000 0.00667 0.00668 2.12530 A40 1.89972 0.00201 0.00000 0.00807 0.00801 1.90773 A41 1.88934 -0.00113 0.00000 -0.00615 -0.00616 1.88318 A42 2.27612 -0.00016 0.00000 -0.00111 -0.00111 2.27501 A43 2.11772 0.00130 0.00000 0.00726 0.00725 2.12498 D1 -0.46970 -0.00044 0.00000 0.01181 0.01183 -0.45788 D2 3.06336 -0.00018 0.00000 -0.00226 -0.00225 3.06112 D3 1.21482 -0.00050 0.00000 0.00049 0.00050 1.21532 D4 1.47744 -0.00015 0.00000 0.00837 0.00838 1.48582 D5 -1.27268 0.00010 0.00000 -0.00570 -0.00569 -1.27837 D6 -3.12123 -0.00021 0.00000 -0.00295 -0.00294 -3.12417 D7 -2.69953 -0.00023 0.00000 0.00296 0.00297 -2.69656 D8 0.83354 0.00003 0.00000 -0.01111 -0.01110 0.82244 D9 -1.01501 -0.00029 0.00000 -0.00836 -0.00835 -1.02336 D10 0.47080 0.00050 0.00000 -0.01213 -0.01212 0.45868 D11 -3.07430 0.00022 0.00000 0.00597 0.00602 -3.06828 D12 -1.22371 0.00047 0.00000 -0.00797 -0.00789 -1.23159 D13 -1.47792 0.00027 0.00000 -0.00643 -0.00645 -1.48438 D14 1.26016 -0.00001 0.00000 0.01168 0.01169 1.27185 D15 3.11075 0.00023 0.00000 -0.00227 -0.00222 3.10854 D16 2.69961 0.00029 0.00000 -0.00282 -0.00284 2.69677 D17 -0.84549 0.00001 0.00000 0.01529 0.01530 -0.83019 D18 1.00510 0.00025 0.00000 0.00134 0.00140 1.00650 D19 0.30997 0.00038 0.00000 -0.00715 -0.00716 0.30281 D20 -2.95726 0.00031 0.00000 -0.00377 -0.00380 -2.96106 D21 3.05234 0.00006 0.00000 0.00663 0.00668 3.05902 D22 -0.21489 -0.00001 0.00000 0.01001 0.01004 -0.20485 D23 -1.30824 -0.00018 0.00000 -0.00707 -0.00698 -1.31522 D24 1.70772 -0.00025 0.00000 -0.00369 -0.00362 1.70409 D25 -0.65619 0.00010 0.00000 0.02063 0.02068 -0.63550 D26 1.25834 0.00012 0.00000 0.01723 0.01729 1.27562 D27 -2.91932 -0.00016 0.00000 0.01281 0.01289 -2.90643 D28 1.21270 0.00005 0.00000 0.02227 0.02225 1.23495 D29 3.12722 0.00007 0.00000 0.01886 0.01886 -3.13711 D30 -1.05044 -0.00022 0.00000 0.01444 0.01446 -1.03598 D31 -2.83446 0.00005 0.00000 0.01959 0.01963 -2.81483 D32 -0.91993 0.00007 0.00000 0.01619 0.01623 -0.90371 D33 1.18559 -0.00022 0.00000 0.01176 0.01183 1.19742 D34 0.00325 -0.00005 0.00000 -0.00127 -0.00124 0.00201 D35 3.01709 -0.00007 0.00000 0.00357 0.00356 3.02065 D36 -3.01240 0.00003 0.00000 -0.00459 -0.00455 -3.01694 D37 0.00145 0.00001 0.00000 0.00025 0.00026 0.00170 D38 -0.31470 -0.00030 0.00000 0.00889 0.00888 -0.30582 D39 -3.04478 0.00001 0.00000 -0.00958 -0.00960 -3.05439 D40 1.31074 0.00024 0.00000 0.00211 0.00204 1.31277 D41 2.95430 -0.00029 0.00000 0.00405 0.00408 2.95838 D42 0.22422 0.00001 0.00000 -0.01441 -0.01440 0.20981 D43 -1.70345 0.00024 0.00000 -0.00273 -0.00276 -1.70621 D44 0.66974 0.00001 0.00000 0.02055 0.02057 0.69031 D45 2.93812 0.00016 0.00000 0.02212 0.02220 2.96032 D46 -1.24277 -0.00010 0.00000 0.01802 0.01806 -1.22471 D47 -1.19714 -0.00019 0.00000 0.01809 0.01811 -1.17903 D48 1.07124 -0.00003 0.00000 0.01966 0.01974 1.09098 D49 -3.10964 -0.00029 0.00000 0.01557 0.01560 -3.09404 D50 2.84824 -0.00002 0.00000 0.01941 0.01942 2.86765 D51 -1.16657 0.00014 0.00000 0.02098 0.02105 -1.14552 D52 0.93573 -0.00012 0.00000 0.01689 0.01690 0.95264 D53 -0.00675 -0.00010 0.00000 -0.01992 -0.01975 -0.02650 D54 -1.86668 -0.00007 0.00000 0.00698 0.00717 -1.85951 D55 1.78849 -0.00006 0.00000 -0.01702 -0.01693 1.77155 D56 -1.80071 0.00001 0.00000 0.00395 0.00404 -1.79667 D57 2.62255 0.00004 0.00000 0.03084 0.03096 2.65351 D58 -0.00548 0.00005 0.00000 0.00684 0.00686 0.00138 D59 1.82912 0.00016 0.00000 -0.01830 -0.01828 1.81085 D60 -0.03080 0.00019 0.00000 0.00860 0.00865 -0.02216 D61 -2.65882 0.00020 0.00000 -0.01541 -0.01546 -2.67428 D62 -1.77207 0.00003 0.00000 -0.00767 -0.00758 -1.77965 D63 1.36590 -0.00027 0.00000 -0.01074 -0.01067 1.35522 D64 0.06224 -0.00011 0.00000 -0.01612 -0.01609 0.04615 D65 -3.08297 -0.00042 0.00000 -0.01919 -0.01919 -3.10216 D66 2.76165 -0.00008 0.00000 0.00660 0.00662 2.76827 D67 -0.38357 -0.00039 0.00000 0.00353 0.00352 -0.38005 D68 -1.33645 0.00009 0.00000 -0.00185 -0.00194 -1.33839 D69 1.79097 -0.00006 0.00000 0.00324 0.00315 1.79412 D70 3.10265 0.00017 0.00000 -0.00049 -0.00051 3.10215 D71 -0.05311 0.00002 0.00000 0.00460 0.00458 -0.04853 D72 0.42496 0.00003 0.00000 -0.02538 -0.02530 0.39966 D73 -2.73080 -0.00012 0.00000 -0.02029 -0.02022 -2.75102 D74 0.09313 0.00004 0.00000 -0.01442 -0.01447 0.07866 D75 -3.06112 -0.00011 0.00000 -0.00994 -0.00998 -3.07109 D76 -0.09649 0.00000 0.00000 0.01875 0.01877 -0.07771 D77 3.04834 0.00027 0.00000 0.02151 0.02156 3.06990 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.049074 0.001800 NO RMS Displacement 0.013719 0.001200 NO Predicted change in Energy=-5.851914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003347 0.031134 -0.006648 2 6 0 -0.006955 0.008130 1.491854 3 6 0 1.320663 0.025333 1.907897 4 6 0 2.123335 0.449596 0.847063 5 6 0 1.316030 0.710196 -0.256645 6 1 0 1.673093 0.979817 -1.240074 7 1 0 3.180676 0.660525 0.908115 8 1 0 1.657932 -0.142608 2.919947 9 1 0 -0.841128 -0.347129 2.079552 10 1 0 0.113213 -1.008626 -0.340228 11 1 0 -0.870742 0.438405 -0.503688 12 6 0 -0.275404 2.228942 1.564240 13 6 0 0.495013 2.638020 0.490085 14 1 0 1.452888 3.125554 0.514366 15 6 0 -0.431291 2.929234 -0.625681 16 8 0 -0.210513 3.339705 -1.718949 17 8 0 -1.717385 2.625591 -0.205767 18 6 0 -1.688426 2.258163 1.131688 19 8 0 -2.683431 2.021219 1.736873 20 1 0 -0.042838 2.310059 2.610632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498714 0.000000 3 C 2.323970 1.391386 0.000000 4 C 2.323420 2.269093 1.396299 0.000000 5 C 1.498919 2.302267 2.270308 1.392057 0.000000 6 H 2.282410 3.351145 3.308319 2.199998 1.080428 7 H 3.365760 3.305656 2.205149 1.079902 2.199099 8 H 3.366422 2.198640 1.079907 2.205483 3.306797 9 H 2.282203 1.080482 2.200348 3.307845 3.350982 10 H 1.097473 2.098752 2.753375 2.752573 2.099548 11 H 1.084874 2.216631 3.284604 3.284684 2.217402 12 C 2.715834 2.238149 2.742521 3.071541 2.855674 13 C 2.698950 2.858641 3.085129 2.751011 2.224450 14 H 3.456597 3.578401 3.401586 2.778658 2.539123 15 C 2.995179 3.632749 4.233321 3.852751 2.848412 16 O 3.731535 4.631423 5.146219 4.514863 3.373868 17 O 3.119580 3.557891 4.523124 4.538120 3.587887 18 C 3.019530 2.831909 3.826571 4.228646 3.653823 19 O 3.770819 3.357988 4.477228 5.134857 4.657099 20 H 3.470704 2.559654 2.751898 3.356159 3.553500 6 7 8 9 10 6 H 0.000000 7 H 2.643760 0.000000 8 H 4.308811 2.647875 0.000000 9 H 4.370585 4.308426 2.644502 0.000000 10 H 2.682695 3.708605 3.710106 2.683967 0.000000 11 H 2.703052 4.296104 4.295701 2.700198 1.757494 12 C 3.636088 3.851612 3.346637 2.687328 3.776224 13 C 2.670386 3.361252 3.871499 3.636316 3.759417 14 H 2.780421 3.035895 4.063219 4.446554 4.429052 15 C 2.933622 4.532756 5.135421 4.268584 3.985562 16 O 3.057182 5.057631 6.094009 5.330950 4.573144 17 O 3.908160 5.393813 5.368965 3.850659 4.071450 18 C 4.308043 5.129384 4.489954 2.898950 4.010530 19 O 5.378293 6.076683 4.992919 3.020031 4.616874 20 H 4.420623 4.001321 3.000645 2.824883 4.443602 11 12 13 14 15 11 H 0.000000 12 C 2.799425 0.000000 13 C 2.773297 1.383725 0.000000 14 H 3.695465 2.212045 1.075083 0.000000 15 C 2.532238 2.304445 1.479115 2.210968 0.000000 16 O 3.214079 3.466603 2.422801 2.792930 1.188471 17 O 2.364180 2.317233 2.319282 3.289253 1.386567 18 C 2.579647 1.478035 2.307239 3.316822 2.262537 19 O 3.288047 2.423127 3.469500 4.452327 3.387962 20 H 3.726594 1.074989 2.212139 2.701215 3.317830 16 17 18 19 20 16 O 0.000000 17 O 2.251743 0.000000 18 C 3.388229 1.387309 0.000000 19 O 4.449318 2.252189 1.188455 0.000000 20 H 4.453488 3.291773 2.213127 2.796357 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 1.007046 -0.032988 1.322146 2 6 0 1.402667 1.141503 0.479414 3 6 0 2.439297 0.718437 -0.346642 4 6 0 2.454561 -0.677446 -0.377163 5 6 0 1.425996 -1.160052 0.427179 6 1 0 1.247273 -2.201577 0.652143 7 1 0 3.080656 -1.282341 -1.016144 8 1 0 3.050387 1.364746 -0.959058 9 1 0 1.197323 2.167666 0.748239 10 1 0 1.681478 -0.045207 2.187846 11 1 0 -0.008154 -0.051341 1.704224 12 6 0 -0.227433 0.690112 -0.986304 13 6 0 -0.228487 -0.693612 -0.984664 14 1 0 0.135963 -1.353398 -1.751255 15 6 0 -1.364560 -1.128250 -0.143114 16 8 0 -1.760745 -2.220605 0.106408 17 8 0 -1.967295 0.004630 0.382112 18 6 0 -1.359315 1.134279 -0.145978 19 8 0 -1.751754 2.228700 0.100315 20 1 0 0.154799 1.347746 -1.745922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5163325 0.9971169 0.7268840 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.6161578947 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.44D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000803 -0.001543 0.002405 Ang= -0.34 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.360447393 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341960 -0.000012538 0.000648106 2 6 0.000417467 -0.000877482 0.000117251 3 6 -0.000800905 -0.000239525 -0.000337440 4 6 -0.000183160 0.000261129 -0.001119676 5 6 0.000590411 -0.000861207 0.000101479 6 1 -0.000132678 0.000035749 -0.000039979 7 1 -0.000060848 0.000053410 -0.000082797 8 1 -0.000015157 -0.000010774 -0.000057252 9 1 0.000002412 0.000147167 0.000087335 10 1 -0.000027378 -0.000034340 0.000052676 11 1 -0.000113619 0.000065064 0.000045591 12 6 0.001245299 0.000801708 -0.001138808 13 6 -0.000584193 0.000735267 0.002544242 14 1 0.000117704 -0.000160789 0.000172584 15 6 -0.000371310 0.000142001 0.000407939 16 8 -0.000408530 -0.000409581 0.000264709 17 8 -0.000462106 -0.000398704 -0.000571217 18 6 0.000326777 0.001067575 -0.000513986 19 8 0.000199247 -0.000151447 -0.000608549 20 1 -0.000081394 -0.000152684 0.000027793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544242 RMS 0.000565270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833997 RMS 0.000303705 Search for a saddle point. Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01509 0.00730 0.01028 0.01767 0.02064 Eigenvalues --- 0.02081 0.02229 0.02492 0.02957 0.03134 Eigenvalues --- 0.03436 0.03737 0.04207 0.04709 0.05200 Eigenvalues --- 0.05633 0.06381 0.06633 0.06864 0.06979 Eigenvalues --- 0.07043 0.07392 0.08061 0.09538 0.10272 Eigenvalues --- 0.10494 0.13345 0.13575 0.15698 0.15843 Eigenvalues --- 0.16446 0.21476 0.24995 0.25135 0.26220 Eigenvalues --- 0.28006 0.32235 0.33208 0.33481 0.34855 Eigenvalues --- 0.35408 0.35426 0.35443 0.35476 0.35945 Eigenvalues --- 0.35959 0.35989 0.38526 0.41140 0.43619 Eigenvalues --- 0.43876 0.44933 1.04051 1.04159 Eigenvectors required to have negative eigenvalues: R13 R7 D57 D72 D73 1 -0.53662 -0.44762 -0.20324 0.17992 0.16833 D10 D1 A32 D61 A26 1 0.13769 -0.13720 0.12207 0.11775 0.11489 RFO step: Lambda0=5.647029380D-05 Lambda=-9.21971712D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00865002 RMS(Int)= 0.00003600 Iteration 2 RMS(Cart)= 0.00004070 RMS(Int)= 0.00001447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83216 -0.00053 0.00000 -0.00068 -0.00069 2.83147 R2 2.83255 -0.00017 0.00000 0.00049 0.00050 2.83305 R3 2.07392 0.00002 0.00000 -0.00019 -0.00019 2.07373 R4 2.05011 0.00008 0.00000 -0.00026 -0.00026 2.04986 R5 2.62934 -0.00068 0.00000 0.00164 0.00164 2.63098 R6 2.04182 0.00000 0.00000 -0.00009 -0.00009 2.04172 R7 4.22949 0.00072 0.00000 -0.01652 -0.01652 4.21297 R8 2.63862 0.00043 0.00000 -0.00230 -0.00230 2.63632 R9 2.04073 -0.00004 0.00000 -0.00021 -0.00021 2.04052 R10 2.63061 -0.00104 0.00000 0.00158 0.00157 2.63218 R11 2.04072 -0.00004 0.00000 -0.00017 -0.00017 2.04054 R12 2.04171 0.00000 0.00000 -0.00003 -0.00003 2.04168 R13 4.20360 0.00083 0.00000 -0.02295 -0.02295 4.18065 R14 2.61486 -0.00183 0.00000 0.00064 0.00064 2.61550 R15 2.79308 0.00052 0.00000 0.00067 0.00067 2.79376 R16 2.03144 -0.00002 0.00000 -0.00008 -0.00008 2.03136 R17 2.03161 0.00003 0.00000 0.00008 0.00008 2.03170 R18 2.79512 0.00054 0.00000 0.00174 0.00174 2.79686 R19 2.24588 -0.00045 0.00000 -0.00035 -0.00035 2.24554 R20 2.62023 -0.00067 0.00000 -0.00161 -0.00162 2.61861 R21 2.62163 -0.00055 0.00000 -0.00066 -0.00066 2.62097 R22 2.24585 -0.00044 0.00000 -0.00031 -0.00031 2.24554 A1 1.75151 0.00017 0.00000 -0.00096 -0.00099 1.75053 A2 1.86508 -0.00001 0.00000 0.00104 0.00105 1.86613 A3 2.04689 -0.00017 0.00000 -0.00077 -0.00077 2.04613 A4 1.86591 0.00004 0.00000 0.00047 0.00047 1.86638 A5 2.04779 -0.00006 0.00000 -0.00032 -0.00031 2.04748 A6 1.87242 0.00005 0.00000 0.00071 0.00070 1.87312 A7 1.86735 -0.00011 0.00000 -0.00248 -0.00250 1.86485 A8 2.15820 -0.00001 0.00000 0.00030 0.00031 2.15851 A9 1.58873 -0.00015 0.00000 0.00136 0.00134 1.59007 A10 2.18717 0.00014 0.00000 -0.00010 -0.00011 2.18706 A11 1.66344 0.00001 0.00000 0.00539 0.00540 1.66883 A12 1.78857 0.00006 0.00000 -0.00086 -0.00085 1.78772 A13 1.90191 0.00000 0.00000 -0.00001 -0.00001 1.90189 A14 2.18499 0.00001 0.00000 -0.00017 -0.00017 2.18482 A15 2.18919 -0.00001 0.00000 -0.00015 -0.00015 2.18904 A16 1.90273 -0.00004 0.00000 -0.00024 -0.00026 1.90247 A17 2.18860 0.00010 0.00000 0.00065 0.00065 2.18925 A18 2.18472 -0.00007 0.00000 -0.00083 -0.00083 2.18389 A19 1.86589 -0.00004 0.00000 -0.00273 -0.00274 1.86316 A20 2.15830 0.00008 0.00000 -0.00003 -0.00006 2.15825 A21 1.58420 -0.00012 0.00000 0.00775 0.00774 1.59194 A22 2.18553 -0.00002 0.00000 -0.00060 -0.00061 2.18492 A23 1.68115 -0.00001 0.00000 -0.00011 -0.00011 1.68104 A24 1.78366 0.00008 0.00000 0.00091 0.00092 1.78458 A25 1.77364 0.00022 0.00000 0.00056 0.00052 1.77417 A26 1.69594 -0.00013 0.00000 0.00635 0.00638 1.70232 A27 1.65129 -0.00008 0.00000 -0.00040 -0.00039 1.65090 A28 1.87471 -0.00022 0.00000 -0.00176 -0.00177 1.87294 A29 2.23048 0.00000 0.00000 -0.00019 -0.00019 2.23029 A30 2.08312 0.00022 0.00000 -0.00074 -0.00075 2.08236 A31 1.78224 0.00010 0.00000 0.00110 0.00106 1.78331 A32 1.64260 0.00005 0.00000 0.00832 0.00835 1.65096 A33 1.71989 -0.00038 0.00000 -0.00557 -0.00557 1.71432 A34 2.23015 0.00005 0.00000 -0.00077 -0.00079 2.22936 A35 1.87037 -0.00010 0.00000 -0.00084 -0.00083 1.86953 A36 2.07800 0.00014 0.00000 -0.00095 -0.00095 2.07704 A37 2.27258 0.00013 0.00000 0.00040 0.00038 2.27296 A38 1.88526 0.00058 0.00000 0.00196 0.00194 1.88720 A39 2.12530 -0.00071 0.00000 -0.00244 -0.00246 2.12284 A40 1.90773 -0.00090 0.00000 -0.00247 -0.00246 1.90528 A41 1.88318 0.00062 0.00000 0.00274 0.00272 1.88590 A42 2.27501 0.00011 0.00000 0.00023 0.00018 2.27518 A43 2.12498 -0.00074 0.00000 -0.00306 -0.00312 2.12186 D1 -0.45788 -0.00005 0.00000 -0.01043 -0.01042 -0.46830 D2 3.06112 -0.00013 0.00000 -0.00453 -0.00453 3.05659 D3 1.21532 -0.00009 0.00000 -0.00449 -0.00449 1.21083 D4 1.48582 0.00006 0.00000 -0.00997 -0.00997 1.47585 D5 -1.27837 -0.00002 0.00000 -0.00407 -0.00407 -1.28244 D6 -3.12417 0.00002 0.00000 -0.00404 -0.00404 -3.12821 D7 -2.69656 0.00000 0.00000 -0.00875 -0.00875 -2.70531 D8 0.82244 -0.00008 0.00000 -0.00285 -0.00285 0.81959 D9 -1.02336 -0.00003 0.00000 -0.00282 -0.00281 -1.02617 D10 0.45868 0.00009 0.00000 0.01075 0.01075 0.46944 D11 -3.06828 0.00011 0.00000 0.00215 0.00216 -3.06612 D12 -1.23159 0.00014 0.00000 0.00862 0.00865 -1.22295 D13 -1.48438 0.00002 0.00000 0.00986 0.00985 -1.47452 D14 1.27185 0.00004 0.00000 0.00125 0.00125 1.27310 D15 3.10854 0.00007 0.00000 0.00773 0.00774 3.11628 D16 2.69677 -0.00004 0.00000 0.00878 0.00877 2.70555 D17 -0.83019 -0.00001 0.00000 0.00018 0.00017 -0.83001 D18 1.00650 0.00001 0.00000 0.00665 0.00666 1.01316 D19 0.30281 0.00003 0.00000 0.00653 0.00653 0.30934 D20 -2.96106 -0.00005 0.00000 0.00373 0.00372 -2.95733 D21 3.05902 0.00007 0.00000 0.00060 0.00061 3.05963 D22 -0.20485 -0.00002 0.00000 -0.00220 -0.00220 -0.20705 D23 -1.31522 0.00020 0.00000 0.00370 0.00372 -1.31150 D24 1.70409 0.00012 0.00000 0.00090 0.00092 1.70501 D25 -0.63550 -0.00009 0.00000 -0.01166 -0.01165 -0.64715 D26 1.27562 -0.00030 0.00000 -0.01171 -0.01169 1.26393 D27 -2.90643 -0.00011 0.00000 -0.01148 -0.01146 -2.91789 D28 1.23495 -0.00021 0.00000 -0.01375 -0.01375 1.22120 D29 -3.13711 -0.00043 0.00000 -0.01381 -0.01380 3.13228 D30 -1.03598 -0.00024 0.00000 -0.01357 -0.01357 -1.04954 D31 -2.81483 -0.00004 0.00000 -0.01220 -0.01220 -2.82703 D32 -0.90371 -0.00026 0.00000 -0.01226 -0.01224 -0.91595 D33 1.19742 -0.00007 0.00000 -0.01202 -0.01201 1.18541 D34 0.00201 0.00000 0.00000 0.00057 0.00058 0.00258 D35 3.02065 -0.00008 0.00000 -0.00316 -0.00317 3.01748 D36 -3.01694 0.00008 0.00000 0.00338 0.00339 -3.01355 D37 0.00170 0.00000 0.00000 -0.00035 -0.00035 0.00135 D38 -0.30582 0.00001 0.00000 -0.00729 -0.00729 -0.31310 D39 -3.05439 -0.00004 0.00000 0.00134 0.00134 -3.05305 D40 1.31277 -0.00012 0.00000 0.00049 0.00047 1.31325 D41 2.95838 0.00007 0.00000 -0.00369 -0.00368 2.95470 D42 0.20981 0.00002 0.00000 0.00494 0.00494 0.21475 D43 -1.70621 -0.00006 0.00000 0.00409 0.00408 -1.70213 D44 0.69031 -0.00026 0.00000 -0.01430 -0.01431 0.67600 D45 2.96032 -0.00016 0.00000 -0.01197 -0.01196 2.94836 D46 -1.22471 -0.00007 0.00000 -0.01210 -0.01211 -1.23682 D47 -1.17903 -0.00020 0.00000 -0.01248 -0.01248 -1.19151 D48 1.09098 -0.00010 0.00000 -0.01015 -0.01013 1.08085 D49 -3.09404 -0.00001 0.00000 -0.01028 -0.01028 -3.10433 D50 2.86765 -0.00020 0.00000 -0.01207 -0.01207 2.85558 D51 -1.14552 -0.00010 0.00000 -0.00974 -0.00973 -1.15525 D52 0.95264 -0.00001 0.00000 -0.00988 -0.00988 0.94276 D53 -0.02650 0.00012 0.00000 0.01233 0.01237 -0.01414 D54 -1.85951 -0.00005 0.00000 0.00059 0.00062 -1.85889 D55 1.77155 -0.00028 0.00000 0.00644 0.00646 1.77801 D56 -1.79667 0.00024 0.00000 0.00573 0.00575 -1.79092 D57 2.65351 0.00007 0.00000 -0.00601 -0.00600 2.64751 D58 0.00138 -0.00016 0.00000 -0.00016 -0.00016 0.00122 D59 1.81085 0.00020 0.00000 0.01221 0.01221 1.82306 D60 -0.02216 0.00003 0.00000 0.00046 0.00047 -0.02169 D61 -2.67428 -0.00021 0.00000 0.00631 0.00631 -2.66798 D62 -1.77965 0.00014 0.00000 0.00029 0.00032 -1.77933 D63 1.35522 -0.00025 0.00000 -0.01665 -0.01663 1.33859 D64 0.04615 0.00028 0.00000 0.00279 0.00278 0.04893 D65 -3.10216 -0.00011 0.00000 -0.01416 -0.01418 -3.11634 D66 2.76827 0.00026 0.00000 -0.00284 -0.00283 2.76544 D67 -0.38005 -0.00013 0.00000 -0.01978 -0.01978 -0.39983 D68 -1.33839 0.00017 0.00000 0.00775 0.00773 -1.33066 D69 1.79412 -0.00006 0.00000 -0.00357 -0.00359 1.79052 D70 3.10215 0.00022 0.00000 0.00879 0.00880 3.11094 D71 -0.04853 -0.00001 0.00000 -0.00253 -0.00252 -0.05105 D72 0.39966 0.00004 0.00000 0.01397 0.01398 0.41364 D73 -2.75102 -0.00020 0.00000 0.00266 0.00266 -2.74836 D74 0.07866 0.00014 0.00000 0.00422 0.00420 0.08286 D75 -3.07109 -0.00007 0.00000 -0.00593 -0.00593 -3.07703 D76 -0.07771 -0.00024 0.00000 -0.00436 -0.00434 -0.08206 D77 3.06990 0.00010 0.00000 0.01081 0.01081 3.08071 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.037399 0.001800 NO RMS Displacement 0.008648 0.001200 NO Predicted change in Energy=-1.789505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001866 0.029946 -0.000785 2 6 0 -0.005797 0.012414 1.497457 3 6 0 1.325506 0.026273 1.904667 4 6 0 2.120904 0.451512 0.840350 5 6 0 1.305625 0.717118 -0.257333 6 1 0 1.656716 0.987642 -1.242645 7 1 0 3.178354 0.663271 0.894614 8 1 0 1.669050 -0.142428 2.914360 9 1 0 -0.836486 -0.342438 2.090223 10 1 0 0.113104 -1.009888 -0.332078 11 1 0 -0.880312 0.431067 -0.494842 12 6 0 -0.277868 2.224109 1.565594 13 6 0 0.499478 2.634451 0.496490 14 1 0 1.456342 3.123639 0.528197 15 6 0 -0.421700 2.931602 -0.623166 16 8 0 -0.194718 3.337264 -1.716758 17 8 0 -1.710188 2.627802 -0.213660 18 6 0 -1.688123 2.259691 1.123376 19 8 0 -2.687218 2.011990 1.717082 20 1 0 -0.052726 2.306224 2.613488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498350 0.000000 3 C 2.322214 1.392257 0.000000 4 C 2.321934 2.268800 1.395082 0.000000 5 C 1.499185 2.301245 2.269781 1.392887 0.000000 6 H 2.282606 3.350101 3.307491 2.200403 1.080410 7 H 3.364022 3.305428 2.204319 1.079810 2.199317 8 H 3.364483 2.199250 1.079798 2.204190 3.306137 9 H 2.282011 1.080432 2.201042 3.307369 3.349973 10 H 1.097373 2.099152 2.747103 2.746186 2.100058 11 H 1.084738 2.215694 3.284376 3.284882 2.217331 12 C 2.709995 2.229408 2.741580 3.069558 2.846320 13 C 2.698532 2.851721 3.076991 2.740891 2.212304 14 H 3.460799 3.571699 3.391969 2.771163 2.535964 15 C 2.997203 3.632035 4.228901 3.841557 2.832212 16 O 3.730965 4.628336 5.136969 4.497607 3.353522 17 O 3.116494 3.559933 4.524455 4.530391 3.570399 18 C 3.013132 2.832033 3.831518 4.225908 3.639838 19 O 3.753755 3.352097 4.481094 5.130475 4.638729 20 H 3.466765 2.551332 2.756833 3.362833 3.551337 6 7 8 9 10 6 H 0.000000 7 H 2.643572 0.000000 8 H 4.307888 2.646984 0.000000 9 H 4.369573 4.308117 2.645168 0.000000 10 H 2.683653 3.701350 3.703082 2.686029 0.000000 11 H 2.702868 4.296193 4.295439 2.698664 1.757759 12 C 3.627351 3.851221 3.348157 2.678516 3.769981 13 C 2.660032 3.349692 3.863295 3.631342 3.757262 14 H 2.781819 3.025392 4.050458 4.439670 4.430621 15 C 2.912481 4.517674 5.131763 4.272453 3.988244 16 O 3.028748 5.034592 6.085157 5.333401 4.572726 17 O 3.883939 5.383818 5.373819 3.859216 4.070775 18 C 4.290001 5.126743 4.499823 2.903644 4.006609 19 O 5.355280 6.074573 5.005203 3.017908 4.601370 20 H 4.419346 4.011696 3.008477 2.811316 4.438520 11 12 13 14 15 11 H 0.000000 12 C 2.797022 0.000000 13 C 2.782348 1.384063 0.000000 14 H 3.708976 2.211974 1.075128 0.000000 15 C 2.545479 2.304757 1.480033 2.211235 0.000000 16 O 3.226314 3.466967 2.423700 2.794899 1.188287 17 O 2.365038 2.319537 2.320987 3.289851 1.385709 18 C 2.571974 1.478392 2.306302 3.314861 2.259580 19 O 3.264480 2.423409 3.468765 4.451775 3.384526 20 H 3.723282 1.074949 2.212316 2.700721 3.317103 16 17 18 19 20 16 O 0.000000 17 O 2.249287 0.000000 18 C 3.384935 1.386960 0.000000 19 O 4.445240 2.249794 1.188289 0.000000 20 H 4.453564 3.292925 2.212945 2.798332 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 1.002979 -0.017818 1.322729 2 6 0 1.403254 1.145664 0.467659 3 6 0 2.442563 0.707793 -0.348726 4 6 0 2.448030 -0.687159 -0.367001 5 6 0 1.409917 -1.155340 0.435035 6 1 0 1.223230 -2.193559 0.668565 7 1 0 3.071403 -1.302550 -0.998419 8 1 0 3.060275 1.344196 -0.964671 9 1 0 1.203371 2.175595 0.725772 10 1 0 1.680445 -0.027812 2.185961 11 1 0 -0.011051 -0.025182 1.707886 12 6 0 -0.223520 0.691257 -0.987463 13 6 0 -0.222297 -0.692803 -0.984903 14 1 0 0.141865 -1.351856 -1.752324 15 6 0 -1.361794 -1.127854 -0.146587 16 8 0 -1.753319 -2.220214 0.109313 17 8 0 -1.967013 0.002640 0.378660 18 6 0 -1.360303 1.131720 -0.151185 19 8 0 -1.749448 2.225022 0.104332 20 1 0 0.155725 1.348826 -1.748574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5186298 1.0003110 0.7289385 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.2144681288 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.44D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001634 0.000538 0.000315 Ang= 0.20 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.360460626 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160176 0.000327875 0.000103065 2 6 0.000071704 -0.000269960 0.000169852 3 6 -0.000137977 -0.000110926 -0.000020491 4 6 0.000149557 0.000171878 -0.000349311 5 6 0.000186002 -0.000443719 -0.000113951 6 1 -0.000086171 -0.000036963 -0.000095769 7 1 0.000031084 0.000025946 0.000015938 8 1 0.000011751 -0.000023476 0.000030811 9 1 -0.000010224 0.000008269 0.000039823 10 1 -0.000008251 0.000023790 0.000012933 11 1 -0.000194706 0.000191051 -0.000052931 12 6 0.000396831 0.000217728 -0.000210972 13 6 -0.000231037 0.000691522 0.000756513 14 1 0.000123490 -0.000151413 0.000117017 15 6 -0.000159749 -0.000656124 -0.000402287 16 8 0.000119441 0.000322348 -0.000060257 17 8 0.000341326 0.000299977 0.000399189 18 6 -0.000201860 -0.001089428 -0.000721415 19 8 -0.000163277 0.000447330 0.000316478 20 1 -0.000077758 0.000054294 0.000065765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089428 RMS 0.000300028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286501 RMS 0.000106090 Search for a saddle point. Step number 14 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01418 0.00314 0.01118 0.01754 0.02070 Eigenvalues --- 0.02080 0.02485 0.02595 0.02970 0.03257 Eigenvalues --- 0.03603 0.03733 0.04201 0.04702 0.05158 Eigenvalues --- 0.05609 0.06380 0.06626 0.06862 0.06995 Eigenvalues --- 0.07046 0.07399 0.08062 0.09536 0.10275 Eigenvalues --- 0.10526 0.13340 0.13612 0.15699 0.15844 Eigenvalues --- 0.16447 0.21629 0.24994 0.25164 0.26347 Eigenvalues --- 0.28007 0.32239 0.33222 0.33502 0.34876 Eigenvalues --- 0.35408 0.35428 0.35443 0.35493 0.35949 Eigenvalues --- 0.35961 0.35991 0.38525 0.41161 0.43764 Eigenvalues --- 0.43879 0.45019 1.04131 1.04160 Eigenvectors required to have negative eigenvalues: R13 R7 D57 D73 D61 1 -0.52690 -0.46786 -0.17799 0.15305 0.13745 D72 D59 D1 D10 D66 1 0.13311 0.13238 -0.12317 0.12276 -0.11799 RFO step: Lambda0=4.822473034D-07 Lambda=-5.06625101D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01128418 RMS(Int)= 0.00005810 Iteration 2 RMS(Cart)= 0.00007288 RMS(Int)= 0.00001884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83147 0.00005 0.00000 0.00059 0.00057 2.83205 R2 2.83305 0.00007 0.00000 -0.00033 -0.00034 2.83271 R3 2.07373 -0.00002 0.00000 -0.00017 -0.00017 2.07356 R4 2.04986 0.00023 0.00000 0.00092 0.00092 2.05078 R5 2.63098 0.00000 0.00000 0.00002 0.00002 2.63100 R6 2.04172 0.00002 0.00000 0.00004 0.00004 2.04176 R7 4.21297 -0.00005 0.00000 0.00003 0.00002 4.21299 R8 2.63632 0.00028 0.00000 0.00063 0.00066 2.63698 R9 2.04052 0.00005 0.00000 0.00017 0.00017 2.04069 R10 2.63218 -0.00009 0.00000 -0.00029 -0.00028 2.63190 R11 2.04054 0.00005 0.00000 0.00022 0.00022 2.04076 R12 2.04168 0.00004 0.00000 0.00010 0.00010 2.04178 R13 4.18065 0.00013 0.00000 0.00980 0.00980 4.19045 R14 2.61550 -0.00029 0.00000 -0.00080 -0.00082 2.61468 R15 2.79376 0.00027 0.00000 0.00166 0.00163 2.79539 R16 2.03136 0.00004 0.00000 0.00017 0.00017 2.03153 R17 2.03170 0.00003 0.00000 -0.00019 -0.00019 2.03150 R18 2.79686 0.00013 0.00000 -0.00048 -0.00046 2.79640 R19 2.24554 0.00020 0.00000 0.00031 0.00031 2.24585 R20 2.61861 -0.00011 0.00000 -0.00015 -0.00013 2.61849 R21 2.62097 -0.00014 0.00000 -0.00119 -0.00119 2.61979 R22 2.24554 0.00021 0.00000 0.00046 0.00046 2.24600 A1 1.75053 0.00006 0.00000 0.00039 0.00039 1.75092 A2 1.86613 -0.00007 0.00000 -0.00191 -0.00190 1.86423 A3 2.04613 -0.00001 0.00000 0.00173 0.00173 2.04785 A4 1.86638 -0.00008 0.00000 -0.00166 -0.00165 1.86473 A5 2.04748 0.00003 0.00000 0.00036 0.00035 2.04783 A6 1.87312 0.00005 0.00000 0.00056 0.00056 1.87368 A7 1.86485 -0.00001 0.00000 0.00092 0.00092 1.86577 A8 2.15851 0.00001 0.00000 0.00120 0.00117 2.15968 A9 1.59007 -0.00018 0.00000 -0.00516 -0.00518 1.58489 A10 2.18706 0.00003 0.00000 0.00006 0.00007 2.18713 A11 1.66883 0.00009 0.00000 0.00414 0.00413 1.67296 A12 1.78772 0.00001 0.00000 -0.00401 -0.00398 1.78374 A13 1.90189 0.00000 0.00000 0.00066 0.00065 1.90254 A14 2.18482 0.00000 0.00000 -0.00054 -0.00053 2.18429 A15 2.18904 0.00000 0.00000 -0.00007 -0.00006 2.18897 A16 1.90247 -0.00002 0.00000 -0.00051 -0.00052 1.90196 A17 2.18925 0.00000 0.00000 0.00057 0.00057 2.18982 A18 2.18389 0.00003 0.00000 -0.00008 -0.00008 2.18382 A19 1.86316 0.00005 0.00000 0.00211 0.00210 1.86525 A20 2.15825 0.00002 0.00000 0.00021 0.00019 2.15844 A21 1.59194 -0.00018 0.00000 -0.00199 -0.00201 1.58993 A22 2.18492 -0.00003 0.00000 0.00171 0.00170 2.18661 A23 1.68104 0.00004 0.00000 -0.00431 -0.00431 1.67673 A24 1.78458 0.00005 0.00000 -0.00323 -0.00321 1.78137 A25 1.77417 0.00010 0.00000 0.00183 0.00179 1.77595 A26 1.70232 -0.00018 0.00000 -0.00370 -0.00368 1.69865 A27 1.65090 0.00006 0.00000 -0.00035 -0.00034 1.65055 A28 1.87294 0.00002 0.00000 -0.00026 -0.00028 1.87266 A29 2.23029 -0.00007 0.00000 0.00275 0.00276 2.23305 A30 2.08236 0.00005 0.00000 -0.00170 -0.00168 2.08068 A31 1.78331 0.00002 0.00000 -0.00173 -0.00177 1.78154 A32 1.65096 0.00009 0.00000 -0.00518 -0.00515 1.64580 A33 1.71432 -0.00026 0.00000 -0.00446 -0.00442 1.70989 A34 2.22936 -0.00004 0.00000 0.00273 0.00271 2.23206 A35 1.86953 0.00008 0.00000 0.00151 0.00148 1.87102 A36 2.07704 0.00002 0.00000 0.00134 0.00131 2.07835 A37 2.27296 -0.00004 0.00000 -0.00036 -0.00036 2.27260 A38 1.88720 -0.00013 0.00000 -0.00156 -0.00160 1.88560 A39 2.12284 0.00018 0.00000 0.00213 0.00212 2.12496 A40 1.90528 0.00020 0.00000 0.00265 0.00260 1.90788 A41 1.88590 -0.00015 0.00000 -0.00081 -0.00090 1.88500 A42 2.27518 0.00001 0.00000 -0.00078 -0.00075 2.27443 A43 2.12186 0.00015 0.00000 0.00178 0.00180 2.12366 D1 -0.46830 0.00012 0.00000 0.00568 0.00567 -0.46263 D2 3.05659 0.00004 0.00000 0.00024 0.00022 3.05681 D3 1.21083 0.00016 0.00000 0.00847 0.00845 1.21928 D4 1.47585 0.00003 0.00000 0.00342 0.00343 1.47928 D5 -1.28244 -0.00004 0.00000 -0.00202 -0.00202 -1.28447 D6 -3.12821 0.00007 0.00000 0.00622 0.00621 -3.12200 D7 -2.70531 0.00004 0.00000 0.00380 0.00381 -2.70150 D8 0.81959 -0.00004 0.00000 -0.00164 -0.00165 0.81795 D9 -1.02617 0.00008 0.00000 0.00660 0.00658 -1.01959 D10 0.46944 -0.00011 0.00000 -0.00583 -0.00583 0.46361 D11 -3.06612 -0.00004 0.00000 0.00444 0.00445 -3.06167 D12 -1.22295 -0.00010 0.00000 -0.00084 -0.00082 -1.22377 D13 -1.47452 -0.00003 0.00000 -0.00338 -0.00339 -1.47791 D14 1.27310 0.00004 0.00000 0.00689 0.00689 1.27999 D15 3.11628 -0.00003 0.00000 0.00161 0.00162 3.11790 D16 2.70555 -0.00006 0.00000 -0.00305 -0.00306 2.70249 D17 -0.83001 0.00002 0.00000 0.00722 0.00722 -0.82279 D18 1.01316 -0.00005 0.00000 0.00194 0.00195 1.01512 D19 0.30934 -0.00007 0.00000 -0.00319 -0.00319 0.30615 D20 -2.95733 -0.00009 0.00000 -0.00275 -0.00275 -2.96009 D21 3.05963 0.00000 0.00000 0.00269 0.00269 3.06231 D22 -0.20705 -0.00002 0.00000 0.00313 0.00312 -0.20392 D23 -1.31150 0.00010 0.00000 0.00085 0.00088 -1.31062 D24 1.70501 0.00007 0.00000 0.00130 0.00131 1.70633 D25 -0.64715 -0.00009 0.00000 -0.01488 -0.01487 -0.66202 D26 1.26393 -0.00010 0.00000 -0.01574 -0.01576 1.24817 D27 -2.91789 -0.00007 0.00000 -0.01818 -0.01817 -2.93607 D28 1.22120 -0.00011 0.00000 -0.01431 -0.01432 1.20689 D29 3.13228 -0.00012 0.00000 -0.01517 -0.01521 3.11707 D30 -1.04954 -0.00009 0.00000 -0.01761 -0.01762 -1.06716 D31 -2.82703 -0.00005 0.00000 -0.01395 -0.01396 -2.84099 D32 -0.91595 -0.00005 0.00000 -0.01482 -0.01485 -0.93080 D33 1.18541 -0.00002 0.00000 -0.01726 -0.01726 1.16814 D34 0.00258 -0.00002 0.00000 -0.00081 -0.00081 0.00177 D35 3.01748 -0.00003 0.00000 -0.00104 -0.00105 3.01644 D36 -3.01355 0.00000 0.00000 -0.00121 -0.00121 -3.01476 D37 0.00135 0.00000 0.00000 -0.00144 -0.00144 -0.00009 D38 -0.31310 0.00010 0.00000 0.00425 0.00426 -0.30885 D39 -3.05305 0.00001 0.00000 -0.00579 -0.00580 -3.05885 D40 1.31325 -0.00007 0.00000 0.00110 0.00107 1.31432 D41 2.95470 0.00011 0.00000 0.00442 0.00443 2.95913 D42 0.21475 0.00002 0.00000 -0.00562 -0.00563 0.20913 D43 -1.70213 -0.00006 0.00000 0.00127 0.00125 -1.70088 D44 0.67600 -0.00005 0.00000 -0.01270 -0.01269 0.66331 D45 2.94836 -0.00006 0.00000 -0.01211 -0.01211 2.93625 D46 -1.23682 -0.00007 0.00000 -0.01264 -0.01261 -1.24943 D47 -1.19151 -0.00008 0.00000 -0.01434 -0.01433 -1.20584 D48 1.08085 -0.00009 0.00000 -0.01375 -0.01375 1.06711 D49 -3.10433 -0.00009 0.00000 -0.01428 -0.01425 -3.11858 D50 2.85558 -0.00008 0.00000 -0.01361 -0.01361 2.84197 D51 -1.15525 -0.00008 0.00000 -0.01302 -0.01303 -1.16827 D52 0.94276 -0.00009 0.00000 -0.01355 -0.01353 0.92923 D53 -0.01414 0.00007 0.00000 0.01346 0.01346 -0.00068 D54 -1.85889 -0.00005 0.00000 0.02068 0.02070 -1.83819 D55 1.77801 -0.00018 0.00000 0.00843 0.00844 1.78645 D56 -1.79092 0.00022 0.00000 0.01689 0.01687 -1.77405 D57 2.64751 0.00011 0.00000 0.02411 0.02412 2.67163 D58 0.00122 -0.00002 0.00000 0.01185 0.01185 0.01308 D59 1.82306 0.00020 0.00000 0.01573 0.01572 1.83878 D60 -0.02169 0.00008 0.00000 0.02295 0.02296 0.00127 D61 -2.66798 -0.00005 0.00000 0.01070 0.01070 -2.65728 D62 -1.77933 -0.00012 0.00000 -0.02043 -0.02038 -1.79971 D63 1.33859 0.00022 0.00000 -0.01103 -0.01100 1.32759 D64 0.04893 -0.00007 0.00000 -0.01985 -0.01984 0.02909 D65 -3.11634 0.00026 0.00000 -0.01046 -0.01046 -3.12680 D66 2.76544 -0.00009 0.00000 -0.01743 -0.01743 2.74801 D67 -0.39983 0.00025 0.00000 -0.00804 -0.00805 -0.40788 D68 -1.33066 -0.00013 0.00000 -0.01503 -0.01506 -1.34572 D69 1.79052 0.00006 0.00000 -0.00313 -0.00317 1.78735 D70 3.11094 -0.00008 0.00000 -0.01193 -0.01192 3.09903 D71 -0.05105 0.00012 0.00000 -0.00003 -0.00003 -0.05109 D72 0.41364 -0.00018 0.00000 -0.02338 -0.02337 0.39027 D73 -2.74836 0.00002 0.00000 -0.01148 -0.01148 -2.75984 D74 0.08286 -0.00015 0.00000 -0.01259 -0.01261 0.07025 D75 -3.07703 0.00002 0.00000 -0.00196 -0.00197 -3.07900 D76 -0.08206 0.00014 0.00000 0.01985 0.01987 -0.06219 D77 3.08071 -0.00016 0.00000 0.01148 0.01150 3.09221 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.050300 0.001800 NO RMS Displacement 0.011281 0.001200 NO Predicted change in Energy=-2.536748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009053 0.030754 0.007401 2 6 0 -0.001544 0.013040 1.505931 3 6 0 1.332449 0.028642 1.904216 4 6 0 2.121482 0.451122 0.833628 5 6 0 1.299126 0.712191 -0.259670 6 1 0 1.641853 0.984805 -1.247404 7 1 0 3.179117 0.664312 0.880502 8 1 0 1.682303 -0.137430 2.912272 9 1 0 -0.828464 -0.338234 2.106092 10 1 0 0.101285 -1.009815 -0.322857 11 1 0 -0.889896 0.433936 -0.481760 12 6 0 -0.282312 2.223925 1.564897 13 6 0 0.500985 2.635999 0.501378 14 1 0 1.463165 3.114182 0.536413 15 6 0 -0.412033 2.938572 -0.623176 16 8 0 -0.177642 3.357323 -1.710431 17 8 0 -1.702999 2.635654 -0.221115 18 6 0 -1.689595 2.247538 1.109712 19 8 0 -2.691122 1.985372 1.693507 20 1 0 -0.069029 2.309370 2.615096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498654 0.000000 3 C 2.323260 1.392268 0.000000 4 C 2.323476 2.269614 1.395429 0.000000 5 C 1.499004 2.301717 2.269526 1.392740 0.000000 6 H 2.282594 3.350513 3.307973 2.201262 1.080462 7 H 3.365729 3.306345 2.205051 1.079925 2.199239 8 H 3.365598 2.199040 1.079887 2.204549 3.306040 9 H 2.283000 1.080455 2.201112 3.308237 3.350650 10 H 1.097283 2.097921 2.748456 2.748271 2.098599 11 H 1.085227 2.217485 3.285721 3.286174 2.217784 12 C 2.703787 2.229421 2.746244 3.075030 2.848742 13 C 2.700269 2.853344 3.075321 2.740454 2.217490 14 H 3.457573 3.564046 3.377652 2.759277 2.535788 15 C 3.002570 3.641475 4.230676 3.837758 2.831427 16 O 3.747723 4.643299 5.140639 4.494910 3.358910 17 O 3.115634 3.571518 4.530727 4.528942 3.565663 18 C 2.992230 2.828336 3.832425 4.222279 3.628353 19 O 3.722496 3.340525 4.479097 5.123912 4.621468 20 H 3.463490 2.551065 2.769695 3.380097 3.561897 6 7 8 9 10 6 H 0.000000 7 H 2.644595 0.000000 8 H 4.308591 2.647892 0.000000 9 H 4.370221 4.309046 2.644655 0.000000 10 H 2.684520 3.704568 3.704961 2.686121 0.000000 11 H 2.701744 4.297173 4.296757 2.701295 1.758439 12 C 3.625860 3.857756 3.354270 2.675038 3.764018 13 C 2.662003 3.347189 3.860030 3.631611 3.759133 14 H 2.783555 3.010773 4.033077 4.431099 4.427236 15 C 2.902639 4.508844 5.132975 4.284831 3.992925 16 O 3.025524 5.023254 6.086221 5.352248 4.590758 17 O 3.868670 5.379109 5.382229 3.876172 4.068812 18 C 4.271889 5.124792 4.506328 2.901816 3.983698 19 O 5.331488 6.071728 5.011838 3.006470 4.564472 20 H 4.427245 4.033049 3.023625 2.801006 4.435940 11 12 13 14 15 11 H 0.000000 12 C 2.786041 0.000000 13 C 2.783917 1.383630 0.000000 14 H 3.709083 2.212923 1.075025 0.000000 15 C 2.553733 2.305475 1.479789 2.211754 0.000000 16 O 3.250097 3.467467 2.423416 2.792790 1.188451 17 O 2.361490 2.318990 2.319384 3.290507 1.385643 18 C 2.541939 1.479255 2.306428 3.319584 2.261105 19 O 3.222291 2.424008 3.469010 4.457710 3.386718 20 H 3.712357 1.075039 2.213460 2.704860 3.316618 16 17 18 19 20 16 O 0.000000 17 O 2.250685 0.000000 18 C 3.386862 1.386332 0.000000 19 O 4.448216 2.250563 1.188530 0.000000 20 H 4.451988 3.289440 2.212744 2.798155 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 0.997300 0.003278 1.320912 2 6 0 1.415777 1.146720 0.447195 3 6 0 2.450731 0.681838 -0.359752 4 6 0 2.440890 -0.713538 -0.352636 5 6 0 1.397547 -1.154901 0.457525 6 1 0 1.194561 -2.186365 0.707081 7 1 0 3.057202 -1.347683 -0.972521 8 1 0 3.076286 1.300104 -0.986318 9 1 0 1.226043 2.183682 0.684038 10 1 0 1.671351 0.002216 2.186754 11 1 0 -0.018852 0.013096 1.701777 12 6 0 -0.221191 0.685526 -0.994316 13 6 0 -0.226325 -0.698037 -0.981772 14 1 0 0.145237 -1.366489 -1.737280 15 6 0 -1.369145 -1.123839 -0.143660 16 8 0 -1.771205 -2.213223 0.109330 17 8 0 -1.970259 0.013216 0.371874 18 6 0 -1.348766 1.137165 -0.150046 19 8 0 -1.724379 2.234746 0.108479 20 1 0 0.154021 1.338246 -1.761702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5178517 1.0013167 0.7290756 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.2566572894 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.44D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003602 0.000312 0.003539 Ang= 0.58 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.360462444 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294177 -0.000208137 0.000145325 2 6 0.000477808 -0.000023157 0.000244358 3 6 -0.000674160 -0.000234694 0.000030638 4 6 -0.000257055 0.000131794 -0.000922339 5 6 0.000268519 -0.000385091 0.000057316 6 1 0.000044991 -0.000208300 -0.000064932 7 1 -0.000055144 -0.000052160 0.000055528 8 1 -0.000042341 -0.000044418 -0.000024389 9 1 -0.000008506 -0.000103170 -0.000121558 10 1 -0.000106638 -0.000096748 -0.000155373 11 1 0.000142716 -0.000096581 0.000094320 12 6 0.000377790 0.000218038 -0.000464276 13 6 -0.000444956 0.000498624 0.000938797 14 1 -0.000087751 0.000229293 0.000260981 15 6 0.000268626 0.000596696 0.000594311 16 8 -0.000279920 -0.000367171 0.000101531 17 8 -0.000511779 -0.000758156 -0.000678758 18 6 0.000240867 0.000872154 0.000201255 19 8 0.000157376 0.000240896 -0.000277749 20 1 0.000195382 -0.000209713 -0.000014986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938797 RMS 0.000354628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850705 RMS 0.000190686 Search for a saddle point. Step number 15 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01733 0.00419 0.01116 0.01741 0.02070 Eigenvalues --- 0.02080 0.02488 0.02671 0.02992 0.03294 Eigenvalues --- 0.03646 0.03735 0.04219 0.04731 0.05224 Eigenvalues --- 0.05684 0.06384 0.06632 0.06863 0.07004 Eigenvalues --- 0.07047 0.07535 0.08063 0.09554 0.10275 Eigenvalues --- 0.10533 0.13340 0.13643 0.15701 0.15844 Eigenvalues --- 0.16449 0.21671 0.24997 0.25192 0.26393 Eigenvalues --- 0.28008 0.32235 0.33241 0.33517 0.34877 Eigenvalues --- 0.35408 0.35428 0.35443 0.35497 0.35954 Eigenvalues --- 0.35966 0.35996 0.38525 0.41165 0.43815 Eigenvalues --- 0.43871 0.45097 1.04104 1.04159 Eigenvectors required to have negative eigenvalues: R13 R7 D57 D73 D72 1 -0.56191 -0.47274 -0.23958 0.18721 0.17234 D10 D1 A32 A26 D54 1 0.12283 -0.12260 0.12133 0.11829 -0.11253 RFO step: Lambda0=2.187864384D-05 Lambda=-4.99844340D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00477324 RMS(Int)= 0.00002225 Iteration 2 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83205 -0.00005 0.00000 -0.00002 -0.00002 2.83203 R2 2.83271 -0.00015 0.00000 0.00037 0.00036 2.83307 R3 2.07356 0.00013 0.00000 0.00009 0.00009 2.07365 R4 2.05078 -0.00022 0.00000 -0.00044 -0.00044 2.05034 R5 2.63100 -0.00065 0.00000 0.00078 0.00078 2.63178 R6 2.04176 -0.00003 0.00000 -0.00003 -0.00003 2.04173 R7 4.21299 0.00052 0.00000 -0.00949 -0.00949 4.20351 R8 2.63698 0.00031 0.00000 -0.00109 -0.00108 2.63590 R9 2.04069 -0.00002 0.00000 -0.00006 -0.00006 2.04063 R10 2.63190 -0.00067 0.00000 0.00089 0.00089 2.63279 R11 2.04076 -0.00005 0.00000 -0.00010 -0.00010 2.04066 R12 2.04178 0.00002 0.00000 0.00004 0.00004 2.04182 R13 4.19045 0.00085 0.00000 -0.01194 -0.01194 4.17851 R14 2.61468 -0.00082 0.00000 0.00138 0.00137 2.61605 R15 2.79539 0.00015 0.00000 -0.00087 -0.00088 2.79451 R16 2.03153 -0.00001 0.00000 -0.00003 -0.00003 2.03150 R17 2.03150 0.00002 0.00000 0.00020 0.00020 2.03170 R18 2.79640 0.00004 0.00000 0.00010 0.00011 2.79651 R19 2.24585 -0.00027 0.00000 -0.00006 -0.00006 2.24578 R20 2.61849 -0.00009 0.00000 0.00016 0.00017 2.61866 R21 2.61979 -0.00010 0.00000 0.00084 0.00083 2.62062 R22 2.24600 -0.00031 0.00000 -0.00015 -0.00015 2.24584 A1 1.75092 0.00003 0.00000 -0.00069 -0.00069 1.75023 A2 1.86423 0.00010 0.00000 0.00193 0.00193 1.86616 A3 2.04785 -0.00007 0.00000 -0.00130 -0.00131 2.04655 A4 1.86473 0.00006 0.00000 0.00119 0.00120 1.86593 A5 2.04783 -0.00004 0.00000 -0.00065 -0.00065 2.04717 A6 1.87368 -0.00005 0.00000 -0.00004 -0.00004 1.87363 A7 1.86577 -0.00004 0.00000 -0.00117 -0.00117 1.86460 A8 2.15968 -0.00005 0.00000 -0.00106 -0.00108 2.15860 A9 1.58489 0.00006 0.00000 0.00289 0.00289 1.58778 A10 2.18713 0.00005 0.00000 -0.00038 -0.00039 2.18675 A11 1.67296 0.00000 0.00000 0.00077 0.00077 1.67374 A12 1.78374 0.00004 0.00000 0.00270 0.00271 1.78644 A13 1.90254 -0.00005 0.00000 -0.00034 -0.00035 1.90219 A14 2.18429 -0.00001 0.00000 0.00015 0.00015 2.18444 A15 2.18897 0.00005 0.00000 0.00007 0.00007 2.18905 A16 1.90196 0.00005 0.00000 0.00017 0.00017 1.90213 A17 2.18982 -0.00010 0.00000 -0.00053 -0.00053 2.18929 A18 2.18382 0.00004 0.00000 0.00026 0.00026 2.18407 A19 1.86525 -0.00006 0.00000 -0.00164 -0.00165 1.86361 A20 2.15844 0.00002 0.00000 -0.00065 -0.00067 2.15777 A21 1.58993 0.00003 0.00000 0.00249 0.00249 1.59242 A22 2.18661 0.00000 0.00000 -0.00116 -0.00117 2.18544 A23 1.67673 -0.00008 0.00000 0.00212 0.00212 1.67885 A24 1.78137 0.00012 0.00000 0.00362 0.00363 1.78500 A25 1.77595 0.00011 0.00000 -0.00023 -0.00023 1.77572 A26 1.69865 0.00006 0.00000 0.00599 0.00600 1.70464 A27 1.65055 -0.00004 0.00000 0.00102 0.00102 1.65157 A28 1.87266 -0.00012 0.00000 -0.00042 -0.00044 1.87222 A29 2.23305 -0.00006 0.00000 -0.00285 -0.00285 2.23020 A30 2.08068 0.00012 0.00000 0.00041 0.00041 2.08109 A31 1.78154 -0.00001 0.00000 0.00073 0.00073 1.78227 A32 1.64580 0.00013 0.00000 0.00679 0.00680 1.65260 A33 1.70989 -0.00017 0.00000 0.00025 0.00026 1.71016 A34 2.23206 -0.00007 0.00000 -0.00309 -0.00311 2.22896 A35 1.87102 0.00000 0.00000 -0.00058 -0.00060 1.87042 A36 2.07835 0.00008 0.00000 -0.00032 -0.00033 2.07802 A37 2.27260 0.00015 0.00000 0.00047 0.00047 2.27306 A38 1.88560 0.00034 0.00000 0.00086 0.00084 1.88644 A39 2.12496 -0.00049 0.00000 -0.00138 -0.00138 2.12358 A40 1.90788 -0.00060 0.00000 -0.00165 -0.00169 1.90620 A41 1.88500 0.00036 0.00000 0.00088 0.00084 1.88584 A42 2.27443 0.00005 0.00000 0.00041 0.00043 2.27486 A43 2.12366 -0.00041 0.00000 -0.00132 -0.00130 2.12236 D1 -0.46263 -0.00013 0.00000 -0.00599 -0.00600 -0.46863 D2 3.05681 -0.00004 0.00000 0.00074 0.00074 3.05755 D3 1.21928 -0.00012 0.00000 -0.00435 -0.00436 1.21492 D4 1.47928 -0.00002 0.00000 -0.00436 -0.00436 1.47492 D5 -1.28447 0.00007 0.00000 0.00238 0.00237 -1.28209 D6 -3.12200 -0.00001 0.00000 -0.00272 -0.00272 -3.12472 D7 -2.70150 -0.00006 0.00000 -0.00377 -0.00377 -2.70526 D8 0.81795 0.00004 0.00000 0.00297 0.00296 0.82091 D9 -1.01959 -0.00004 0.00000 -0.00213 -0.00213 -1.02172 D10 0.46361 0.00011 0.00000 0.00594 0.00594 0.46955 D11 -3.06167 0.00001 0.00000 -0.00297 -0.00297 -3.06464 D12 -1.22377 0.00018 0.00000 0.00305 0.00305 -1.22071 D13 -1.47791 -0.00002 0.00000 0.00373 0.00373 -1.47419 D14 1.27999 -0.00012 0.00000 -0.00518 -0.00518 1.27482 D15 3.11790 0.00005 0.00000 0.00084 0.00084 3.11874 D16 2.70249 0.00002 0.00000 0.00329 0.00328 2.70577 D17 -0.82279 -0.00008 0.00000 -0.00562 -0.00562 -0.82841 D18 1.01512 0.00009 0.00000 0.00039 0.00040 1.01551 D19 0.30615 0.00008 0.00000 0.00385 0.00385 0.31000 D20 -2.96009 0.00006 0.00000 0.00280 0.00280 -2.95729 D21 3.06231 -0.00004 0.00000 -0.00321 -0.00321 3.05910 D22 -0.20392 -0.00006 0.00000 -0.00427 -0.00427 -0.20819 D23 -1.31062 0.00002 0.00000 0.00071 0.00071 -1.30991 D24 1.70633 0.00000 0.00000 -0.00034 -0.00034 1.70599 D25 -0.66202 0.00001 0.00000 0.00284 0.00284 -0.65918 D26 1.24817 -0.00007 0.00000 0.00395 0.00394 1.25211 D27 -2.93607 0.00005 0.00000 0.00557 0.00558 -2.93049 D28 1.20689 -0.00003 0.00000 0.00202 0.00202 1.20891 D29 3.11707 -0.00011 0.00000 0.00313 0.00312 3.12019 D30 -1.06716 0.00002 0.00000 0.00476 0.00476 -1.06241 D31 -2.84099 0.00004 0.00000 0.00270 0.00270 -2.83829 D32 -0.93080 -0.00005 0.00000 0.00381 0.00380 -0.92701 D33 1.16814 0.00008 0.00000 0.00543 0.00544 1.17358 D34 0.00177 -0.00001 0.00000 0.00014 0.00014 0.00191 D35 3.01644 -0.00003 0.00000 -0.00066 -0.00066 3.01578 D36 -3.01476 0.00001 0.00000 0.00119 0.00119 -3.01357 D37 -0.00009 -0.00001 0.00000 0.00039 0.00039 0.00030 D38 -0.30885 -0.00007 0.00000 -0.00398 -0.00398 -0.31282 D39 -3.05885 0.00003 0.00000 0.00497 0.00497 -3.05388 D40 1.31432 -0.00006 0.00000 -0.00090 -0.00091 1.31342 D41 2.95913 -0.00004 0.00000 -0.00311 -0.00311 2.95602 D42 0.20913 0.00006 0.00000 0.00584 0.00584 0.21496 D43 -1.70088 -0.00003 0.00000 -0.00004 -0.00004 -1.70092 D44 0.66331 -0.00009 0.00000 0.00147 0.00146 0.66477 D45 2.93625 -0.00012 0.00000 0.00073 0.00073 2.93698 D46 -1.24943 -0.00004 0.00000 0.00184 0.00185 -1.24758 D47 -1.20584 -0.00002 0.00000 0.00271 0.00271 -1.20313 D48 1.06711 -0.00005 0.00000 0.00197 0.00198 1.06909 D49 -3.11858 0.00002 0.00000 0.00309 0.00310 -3.11548 D50 2.84197 -0.00003 0.00000 0.00210 0.00209 2.84406 D51 -1.16827 -0.00006 0.00000 0.00136 0.00136 -1.16691 D52 0.92923 0.00002 0.00000 0.00247 0.00248 0.93171 D53 -0.00068 0.00005 0.00000 -0.00213 -0.00213 -0.00281 D54 -1.83819 -0.00008 0.00000 -0.01052 -0.01051 -1.84870 D55 1.78645 -0.00014 0.00000 -0.00175 -0.00175 1.78470 D56 -1.77405 -0.00003 0.00000 -0.00842 -0.00842 -1.78248 D57 2.67163 -0.00016 0.00000 -0.01681 -0.01680 2.65482 D58 0.01308 -0.00022 0.00000 -0.00805 -0.00804 0.00503 D59 1.83878 0.00007 0.00000 -0.00219 -0.00219 1.83658 D60 0.00127 -0.00006 0.00000 -0.01058 -0.01057 -0.00930 D61 -2.65728 -0.00012 0.00000 -0.00181 -0.00181 -2.65909 D62 -1.79971 0.00027 0.00000 0.01307 0.01308 -1.78664 D63 1.32759 -0.00001 0.00000 0.01060 0.01060 1.33819 D64 0.02909 0.00039 0.00000 0.01487 0.01487 0.04396 D65 -3.12680 0.00011 0.00000 0.01239 0.01240 -3.11440 D66 2.74801 0.00026 0.00000 0.00826 0.00826 2.75627 D67 -0.40788 -0.00003 0.00000 0.00579 0.00578 -0.40209 D68 -1.34572 0.00014 0.00000 0.00631 0.00631 -1.33941 D69 1.78735 -0.00010 0.00000 -0.00063 -0.00063 1.78671 D70 3.09903 0.00021 0.00000 0.00557 0.00557 3.10459 D71 -0.05109 -0.00003 0.00000 -0.00138 -0.00138 -0.05247 D72 0.39027 0.00021 0.00000 0.01432 0.01433 0.40460 D73 -2.75984 -0.00004 0.00000 0.00738 0.00739 -2.75246 D74 0.07025 0.00025 0.00000 0.01089 0.01088 0.08113 D75 -3.07900 0.00004 0.00000 0.00466 0.00466 -3.07434 D76 -0.06219 -0.00039 0.00000 -0.01582 -0.01582 -0.07801 D77 3.09221 -0.00014 0.00000 -0.01362 -0.01362 3.07859 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.036406 0.001800 NO RMS Displacement 0.004775 0.001200 NO Predicted change in Energy=-1.409045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006650 0.029939 0.005020 2 6 0 -0.002494 0.014262 1.503576 3 6 0 1.331504 0.027892 1.903349 4 6 0 2.121223 0.452087 0.834693 5 6 0 1.299676 0.716523 -0.259004 6 1 0 1.644751 0.986885 -1.246563 7 1 0 3.178801 0.664854 0.883446 8 1 0 1.680296 -0.139843 2.911465 9 1 0 -0.829670 -0.340430 2.101336 10 1 0 0.106915 -1.010213 -0.325617 11 1 0 -0.887532 0.430989 -0.485304 12 6 0 -0.282129 2.220155 1.565205 13 6 0 0.500733 2.633203 0.500801 14 1 0 1.459119 3.118947 0.538894 15 6 0 -0.413771 2.934621 -0.622934 16 8 0 -0.180954 3.348817 -1.712234 17 8 0 -1.704266 2.628814 -0.221235 18 6 0 -1.689902 2.253308 1.113654 19 8 0 -2.692421 2.004637 1.701471 20 1 0 -0.065153 2.305812 2.614613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498643 0.000000 3 C 2.322566 1.392679 0.000000 4 C 2.322586 2.269200 1.394856 0.000000 5 C 1.499197 2.301196 2.269580 1.393211 0.000000 6 H 2.282396 3.350026 3.307527 2.201059 1.080484 7 H 3.364795 3.305824 2.204184 1.079870 2.199767 8 H 3.364823 2.199473 1.079856 2.204037 3.306071 9 H 2.282340 1.080437 2.201257 3.307603 3.349995 10 H 1.097331 2.099396 2.746920 2.746284 2.099699 11 H 1.084994 2.216438 3.285159 3.285642 2.217345 12 C 2.703168 2.224401 2.743023 3.071778 2.844426 13 C 2.698188 2.849148 3.073267 2.737652 2.211171 14 H 3.460559 3.564547 3.381219 2.763697 2.536475 15 C 2.999542 3.635889 4.228140 3.835863 2.826359 16 O 3.740895 4.636004 5.136975 4.491982 3.351584 17 O 3.112434 3.564672 4.527091 4.526311 3.561173 18 C 3.000962 2.830673 3.834708 4.224557 3.630905 19 O 3.740421 3.352083 4.487789 5.131557 4.630285 20 H 3.463091 2.547456 2.765044 3.374115 3.556160 6 7 8 9 10 6 H 0.000000 7 H 2.644608 0.000000 8 H 4.308129 2.646868 0.000000 9 H 4.369548 4.308328 2.645085 0.000000 10 H 2.683558 3.701914 3.702941 2.686243 0.000000 11 H 2.702035 4.296887 4.296234 2.699841 1.758263 12 C 3.624895 3.855101 3.351585 2.672795 3.763223 13 C 2.659402 3.345575 3.859074 3.629625 3.756666 14 H 2.787114 3.016389 4.037044 4.432501 4.430102 15 C 2.901741 4.508615 5.131220 4.280254 3.990142 16 O 3.021386 5.022865 6.083879 5.345529 4.583309 17 O 3.868223 5.377900 5.379083 3.869841 4.066177 18 C 4.277190 5.126446 4.507497 2.905682 3.993823 19 O 5.342077 6.077453 5.018319 3.021435 4.586359 20 H 4.424028 4.026528 3.019262 2.801881 4.435153 11 12 13 14 15 11 H 0.000000 12 C 2.787870 0.000000 13 C 2.783780 1.384355 0.000000 14 H 3.712260 2.212032 1.075129 0.000000 15 C 2.551777 2.305590 1.479848 2.211682 0.000000 16 O 3.243197 3.467812 2.423700 2.794684 1.188417 17 O 2.359497 2.319665 2.320210 3.290142 1.385733 18 C 2.553686 1.478790 2.306250 3.316023 2.260184 19 O 3.242835 2.423741 3.468852 4.452926 3.385258 20 H 3.714937 1.075022 2.212604 2.700593 3.316421 16 17 18 19 20 16 O 0.000000 17 O 2.249880 0.000000 18 C 3.385661 1.386773 0.000000 19 O 4.446084 2.250077 1.188449 0.000000 20 H 4.452288 3.291361 2.212565 2.797690 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 0.999684 -0.002645 1.321907 2 6 0 1.408763 1.148817 0.454312 3 6 0 2.447424 0.695013 -0.354886 4 6 0 2.444134 -0.699836 -0.357943 5 6 0 1.401373 -1.152357 0.447607 6 1 0 1.206575 -2.186639 0.692068 7 1 0 3.064056 -1.326050 -0.982179 8 1 0 3.070213 1.320805 -0.976663 9 1 0 1.215555 2.182892 0.700695 10 1 0 1.675853 -0.007420 2.186145 11 1 0 -0.015342 0.000012 1.705218 12 6 0 -0.221554 0.690515 -0.987903 13 6 0 -0.221239 -0.693831 -0.982833 14 1 0 0.146493 -1.354167 -1.747445 15 6 0 -1.361873 -1.127821 -0.145839 16 8 0 -1.757308 -2.219779 0.106339 17 8 0 -1.966161 0.003853 0.377997 18 6 0 -1.356721 1.132354 -0.149455 19 8 0 -1.746024 2.226289 0.103842 20 1 0 0.152598 1.346413 -1.753070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5189990 1.0011879 0.7291583 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.3525671831 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.43D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001644 -0.000022 -0.002532 Ang= -0.35 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.360478610 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006217 0.000001007 -0.000001838 2 6 0.000007373 0.000100062 0.000039881 3 6 -0.000110246 -0.000087632 0.000028613 4 6 -0.000017375 0.000050129 -0.000240078 5 6 0.000026961 -0.000168933 -0.000085183 6 1 -0.000012330 -0.000069609 -0.000041235 7 1 -0.000005433 -0.000025609 0.000006510 8 1 -0.000009599 -0.000027602 -0.000004728 9 1 -0.000012640 -0.000055764 -0.000025091 10 1 -0.000039772 -0.000003660 -0.000035056 11 1 0.000008070 0.000005060 0.000002836 12 6 0.000358611 -0.000119037 -0.000092672 13 6 -0.000087318 0.000342527 0.000464420 14 1 0.000009108 0.000018076 0.000081958 15 6 -0.000006752 -0.000016171 -0.000108395 16 8 -0.000045729 -0.000032177 0.000095879 17 8 0.000045670 -0.000069238 0.000068027 18 6 -0.000232045 -0.000007492 -0.000160656 19 8 0.000128463 0.000161598 -0.000024788 20 1 0.000001200 0.000004467 0.000031595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464420 RMS 0.000115716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221605 RMS 0.000049247 Search for a saddle point. Step number 16 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01178 0.00350 0.01122 0.01688 0.02070 Eigenvalues --- 0.02080 0.02425 0.02490 0.02979 0.03310 Eigenvalues --- 0.03713 0.03795 0.04183 0.04644 0.05103 Eigenvalues --- 0.05605 0.06381 0.06632 0.06860 0.06963 Eigenvalues --- 0.07048 0.07473 0.08061 0.09494 0.10272 Eigenvalues --- 0.10538 0.13329 0.13661 0.15699 0.15844 Eigenvalues --- 0.16449 0.21722 0.24996 0.25189 0.26448 Eigenvalues --- 0.28008 0.32236 0.33219 0.33521 0.34889 Eigenvalues --- 0.35408 0.35428 0.35443 0.35505 0.35921 Eigenvalues --- 0.35959 0.35976 0.38524 0.41156 0.43872 Eigenvalues --- 0.43961 0.45220 1.04135 1.04160 Eigenvectors required to have negative eigenvalues: R13 R7 D57 D73 D72 1 -0.52512 -0.49770 -0.23871 0.17657 0.16499 D1 A32 D10 D65 A26 1 -0.12710 0.12663 0.12585 0.11885 0.11532 RFO step: Lambda0=6.379874917D-07 Lambda=-3.87152288D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182122 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83203 0.00002 0.00000 0.00021 0.00021 2.83223 R2 2.83307 -0.00002 0.00000 -0.00004 -0.00004 2.83303 R3 2.07365 0.00002 0.00000 0.00001 0.00001 2.07366 R4 2.05034 -0.00003 0.00000 -0.00010 -0.00010 2.05024 R5 2.63178 -0.00007 0.00000 0.00026 0.00026 2.63204 R6 2.04173 0.00001 0.00000 0.00002 0.00002 2.04175 R7 4.20351 0.00001 0.00000 -0.00388 -0.00388 4.19963 R8 2.63590 0.00012 0.00000 -0.00013 -0.00013 2.63577 R9 2.04063 0.00001 0.00000 0.00002 0.00002 2.04065 R10 2.63279 -0.00011 0.00000 0.00016 0.00016 2.63295 R11 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R12 2.04182 0.00001 0.00000 0.00004 0.00004 2.04186 R13 4.17851 0.00022 0.00000 0.00052 0.00052 4.17903 R14 2.61605 -0.00022 0.00000 0.00005 0.00005 2.61610 R15 2.79451 0.00017 0.00000 0.00045 0.00045 2.79496 R16 2.03150 0.00002 0.00000 0.00007 0.00007 2.03157 R17 2.03170 0.00001 0.00000 0.00002 0.00002 2.03172 R18 2.79651 0.00009 0.00000 0.00012 0.00012 2.79663 R19 2.24578 -0.00010 0.00000 -0.00008 -0.00008 2.24570 R20 2.61866 -0.00007 0.00000 -0.00011 -0.00011 2.61855 R21 2.62062 -0.00013 0.00000 -0.00027 -0.00027 2.62035 R22 2.24584 -0.00015 0.00000 -0.00014 -0.00014 2.24571 A1 1.75023 0.00001 0.00000 -0.00013 -0.00013 1.75010 A2 1.86616 0.00001 0.00000 0.00014 0.00014 1.86630 A3 2.04655 -0.00001 0.00000 0.00022 0.00022 2.04676 A4 1.86593 0.00000 0.00000 -0.00013 -0.00013 1.86580 A5 2.04717 0.00000 0.00000 -0.00004 -0.00004 2.04714 A6 1.87363 -0.00001 0.00000 -0.00006 -0.00006 1.87357 A7 1.86460 0.00000 0.00000 -0.00035 -0.00036 1.86424 A8 2.15860 -0.00002 0.00000 -0.00022 -0.00022 2.15839 A9 1.58778 0.00001 0.00000 0.00052 0.00052 1.58830 A10 2.18675 0.00002 0.00000 -0.00020 -0.00020 2.18654 A11 1.67374 -0.00001 0.00000 0.00128 0.00128 1.67501 A12 1.78644 0.00002 0.00000 0.00015 0.00016 1.78660 A13 1.90219 -0.00002 0.00000 -0.00003 -0.00003 1.90216 A14 2.18444 0.00001 0.00000 -0.00008 -0.00008 2.18436 A15 2.18905 0.00002 0.00000 0.00007 0.00007 2.18912 A16 1.90213 0.00001 0.00000 -0.00002 -0.00002 1.90211 A17 2.18929 -0.00003 0.00000 -0.00019 -0.00019 2.18910 A18 2.18407 0.00002 0.00000 0.00014 0.00014 2.18421 A19 1.86361 0.00001 0.00000 -0.00023 -0.00023 1.86338 A20 2.15777 -0.00001 0.00000 -0.00026 -0.00026 2.15751 A21 1.59242 -0.00002 0.00000 0.00066 0.00066 1.59308 A22 2.18544 -0.00001 0.00000 0.00008 0.00008 2.18553 A23 1.67885 -0.00005 0.00000 -0.00083 -0.00083 1.67802 A24 1.78500 0.00006 0.00000 0.00101 0.00101 1.78601 A25 1.77572 0.00006 0.00000 0.00072 0.00071 1.77643 A26 1.70464 -0.00004 0.00000 0.00149 0.00150 1.70614 A27 1.65157 0.00002 0.00000 0.00051 0.00052 1.65209 A28 1.87222 -0.00003 0.00000 -0.00047 -0.00047 1.87175 A29 2.23020 -0.00001 0.00000 -0.00031 -0.00031 2.22989 A30 2.08109 0.00003 0.00000 -0.00047 -0.00047 2.08062 A31 1.78227 -0.00001 0.00000 -0.00058 -0.00058 1.78169 A32 1.65260 0.00006 0.00000 0.00172 0.00172 1.65433 A33 1.71016 -0.00011 0.00000 -0.00210 -0.00210 1.70805 A34 2.22896 -0.00001 0.00000 -0.00040 -0.00040 2.22855 A35 1.87042 0.00001 0.00000 0.00013 0.00013 1.87055 A36 2.07802 0.00003 0.00000 0.00056 0.00056 2.07858 A37 2.27306 0.00004 0.00000 0.00025 0.00025 2.27331 A38 1.88644 0.00002 0.00000 0.00008 0.00008 1.88652 A39 2.12358 -0.00006 0.00000 -0.00034 -0.00034 2.12324 A40 1.90620 -0.00003 0.00000 -0.00024 -0.00024 1.90595 A41 1.88584 0.00002 0.00000 0.00031 0.00031 1.88615 A42 2.27486 -0.00001 0.00000 -0.00013 -0.00013 2.27473 A43 2.12236 -0.00001 0.00000 -0.00018 -0.00018 2.12218 D1 -0.46863 -0.00001 0.00000 -0.00126 -0.00126 -0.46988 D2 3.05755 0.00001 0.00000 0.00073 0.00073 3.05827 D3 1.21492 -0.00002 0.00000 0.00022 0.00022 1.21514 D4 1.47492 0.00000 0.00000 -0.00141 -0.00141 1.47352 D5 -1.28209 0.00002 0.00000 0.00058 0.00058 -1.28151 D6 -3.12472 -0.00001 0.00000 0.00007 0.00007 -3.12465 D7 -2.70526 0.00000 0.00000 -0.00124 -0.00124 -2.70650 D8 0.82091 0.00001 0.00000 0.00074 0.00074 0.82165 D9 -1.02172 -0.00001 0.00000 0.00024 0.00024 -1.02148 D10 0.46955 0.00000 0.00000 0.00120 0.00120 0.47075 D11 -3.06464 0.00000 0.00000 0.00024 0.00024 -3.06439 D12 -1.22071 0.00006 0.00000 0.00188 0.00188 -1.21883 D13 -1.47419 -0.00002 0.00000 0.00114 0.00114 -1.47304 D14 1.27482 -0.00002 0.00000 0.00019 0.00019 1.27500 D15 3.11874 0.00004 0.00000 0.00182 0.00182 3.12056 D16 2.70577 -0.00001 0.00000 0.00135 0.00135 2.70712 D17 -0.82841 -0.00002 0.00000 0.00040 0.00040 -0.82802 D18 1.01551 0.00005 0.00000 0.00203 0.00203 1.01754 D19 0.31000 0.00001 0.00000 0.00089 0.00089 0.31089 D20 -2.95729 0.00000 0.00000 0.00055 0.00055 -2.95674 D21 3.05910 -0.00002 0.00000 -0.00114 -0.00114 3.05796 D22 -0.20819 -0.00002 0.00000 -0.00147 -0.00147 -0.20967 D23 -1.30991 0.00000 0.00000 -0.00001 0.00000 -1.30991 D24 1.70599 -0.00001 0.00000 -0.00034 -0.00034 1.70564 D25 -0.65918 -0.00001 0.00000 -0.00282 -0.00282 -0.66200 D26 1.25211 -0.00004 0.00000 -0.00275 -0.00275 1.24936 D27 -2.93049 -0.00001 0.00000 -0.00287 -0.00287 -2.93336 D28 1.20891 -0.00001 0.00000 -0.00305 -0.00306 1.20585 D29 3.12019 -0.00004 0.00000 -0.00299 -0.00299 3.11721 D30 -1.06241 -0.00002 0.00000 -0.00310 -0.00310 -1.06551 D31 -2.83829 0.00001 0.00000 -0.00277 -0.00277 -2.84106 D32 -0.92701 -0.00002 0.00000 -0.00270 -0.00270 -0.92970 D33 1.17358 0.00000 0.00000 -0.00282 -0.00282 1.17076 D34 0.00191 -0.00001 0.00000 -0.00014 -0.00014 0.00177 D35 3.01578 -0.00001 0.00000 -0.00071 -0.00071 3.01507 D36 -3.01357 0.00000 0.00000 0.00021 0.00021 -3.01335 D37 0.00030 0.00000 0.00000 -0.00036 -0.00036 -0.00006 D38 -0.31282 0.00001 0.00000 -0.00071 -0.00071 -0.31354 D39 -3.05388 0.00001 0.00000 0.00036 0.00036 -3.05352 D40 1.31342 -0.00002 0.00000 -0.00030 -0.00030 1.31311 D41 2.95602 0.00001 0.00000 -0.00011 -0.00011 2.95591 D42 0.21496 0.00002 0.00000 0.00096 0.00096 0.21593 D43 -1.70092 -0.00002 0.00000 0.00030 0.00030 -1.70063 D44 0.66477 -0.00003 0.00000 -0.00317 -0.00317 0.66160 D45 2.93698 -0.00003 0.00000 -0.00316 -0.00316 2.93383 D46 -1.24758 -0.00001 0.00000 -0.00260 -0.00260 -1.25018 D47 -1.20313 -0.00003 0.00000 -0.00297 -0.00297 -1.20610 D48 1.06909 -0.00003 0.00000 -0.00296 -0.00296 1.06613 D49 -3.11548 -0.00001 0.00000 -0.00240 -0.00240 -3.11788 D50 2.84406 -0.00003 0.00000 -0.00307 -0.00307 2.84099 D51 -1.16691 -0.00002 0.00000 -0.00306 -0.00306 -1.16997 D52 0.93171 -0.00001 0.00000 -0.00250 -0.00250 0.92921 D53 -0.00281 0.00002 0.00000 0.00293 0.00293 0.00012 D54 -1.84870 -0.00004 0.00000 0.00131 0.00131 -1.84739 D55 1.78470 -0.00010 0.00000 0.00048 0.00048 1.78518 D56 -1.78248 0.00005 0.00000 0.00118 0.00118 -1.78129 D57 2.65482 -0.00001 0.00000 -0.00044 -0.00044 2.65438 D58 0.00503 -0.00007 0.00000 -0.00127 -0.00127 0.00376 D59 1.83658 0.00009 0.00000 0.00411 0.00410 1.84069 D60 -0.00930 0.00003 0.00000 0.00248 0.00248 -0.00682 D61 -2.65909 -0.00003 0.00000 0.00165 0.00165 -2.65744 D62 -1.78664 0.00004 0.00000 0.00110 0.00110 -1.78554 D63 1.33819 0.00004 0.00000 0.00118 0.00118 1.33937 D64 0.04396 0.00008 0.00000 0.00230 0.00230 0.04625 D65 -3.11440 0.00008 0.00000 0.00238 0.00238 -3.11203 D66 2.75627 0.00003 0.00000 -0.00028 -0.00028 2.75599 D67 -0.40209 0.00003 0.00000 -0.00020 -0.00020 -0.40229 D68 -1.33941 -0.00001 0.00000 -0.00070 -0.00070 -1.34011 D69 1.78671 -0.00001 0.00000 -0.00150 -0.00150 1.78521 D70 3.10459 0.00005 0.00000 0.00064 0.00064 3.10523 D71 -0.05247 0.00005 0.00000 -0.00016 -0.00016 -0.05262 D72 0.40460 0.00001 0.00000 0.00020 0.00020 0.40481 D73 -2.75246 0.00001 0.00000 -0.00059 -0.00059 -2.75305 D74 0.08113 0.00000 0.00000 0.00162 0.00162 0.08275 D75 -3.07434 0.00000 0.00000 0.00091 0.00091 -3.07343 D76 -0.07801 -0.00005 0.00000 -0.00241 -0.00241 -0.08042 D77 3.07859 -0.00005 0.00000 -0.00248 -0.00248 3.07611 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007945 0.001800 NO RMS Displacement 0.001821 0.001200 NO Predicted change in Energy=-1.616747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007518 0.029511 0.005953 2 6 0 -0.001876 0.015209 1.504627 3 6 0 1.332803 0.028397 1.902623 4 6 0 2.121143 0.452220 0.832891 5 6 0 1.298116 0.716696 -0.259790 6 1 0 1.641835 0.986528 -1.247992 7 1 0 3.178735 0.665173 0.880504 8 1 0 1.682811 -0.139110 2.910368 9 1 0 -0.828109 -0.340122 2.103331 10 1 0 0.106542 -1.010812 -0.323987 11 1 0 -0.888994 0.429495 -0.484055 12 6 0 -0.283093 2.218849 1.565609 13 6 0 0.501076 2.633411 0.502720 14 1 0 1.459305 3.119308 0.543099 15 6 0 -0.411833 2.934995 -0.622353 16 8 0 -0.177767 3.349680 -1.711151 17 8 0 -1.702711 2.627673 -0.223244 18 6 0 -1.690356 2.253080 1.111772 19 8 0 -2.693891 2.005811 1.698301 20 1 0 -0.068142 2.305268 2.615408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498753 0.000000 3 C 2.322459 1.392818 0.000000 4 C 2.322436 2.269233 1.394787 0.000000 5 C 1.499174 2.301137 2.269578 1.393295 0.000000 6 H 2.282242 3.349950 3.307550 2.201203 1.080508 7 H 3.364687 3.305794 2.204014 1.079869 2.199921 8 H 3.364709 2.199566 1.079868 2.204023 3.306099 9 H 2.282321 1.080447 2.201279 3.307553 3.349930 10 H 1.097334 2.099596 2.746172 2.745441 2.099585 11 H 1.084940 2.216635 3.285345 3.285695 2.217258 12 C 2.702160 2.222348 2.742768 3.072166 2.844075 13 C 2.699211 2.848115 3.072067 2.737010 2.211445 14 H 3.462216 3.563007 3.379059 2.763217 2.538338 15 C 3.000013 3.635556 4.227005 3.833781 2.824222 16 O 3.741785 4.635825 5.135378 4.489144 3.349222 17 O 3.110733 3.564176 4.526576 4.524365 3.557827 18 C 2.999839 2.830789 3.835903 4.224736 3.629411 19 O 3.739840 3.353647 4.490677 5.132946 4.629477 20 H 3.462947 2.546094 2.766740 3.376999 3.557665 6 7 8 9 10 6 H 0.000000 7 H 2.644963 0.000000 8 H 4.308213 2.646698 0.000000 9 H 4.369438 4.308216 2.645077 0.000000 10 H 2.683334 3.701094 3.702099 2.686125 0.000000 11 H 2.701663 4.296974 4.296463 2.700108 1.758181 12 C 3.624957 3.855844 3.351585 2.671052 3.762060 13 C 2.660554 3.344629 3.857478 3.629130 3.757587 14 H 2.791071 3.015471 4.033758 4.431054 4.431670 15 C 2.899225 4.505869 5.130085 4.281242 3.990881 16 O 3.018271 5.018901 6.082092 5.346761 4.584643 17 O 3.863866 5.375703 5.379253 3.871135 4.064741 18 C 4.275060 5.126693 4.509520 2.907121 3.992898 19 O 5.340234 6.078967 5.022480 3.024664 4.586076 20 H 4.425942 4.030138 3.021228 2.799618 4.434743 11 12 13 14 15 11 H 0.000000 12 C 2.787476 0.000000 13 C 2.786263 1.384382 0.000000 14 H 3.715461 2.211855 1.075142 0.000000 15 C 2.554279 2.305779 1.479914 2.212104 0.000000 16 O 3.246396 3.468001 2.423860 2.795482 1.188374 17 O 2.358420 2.320010 2.320287 3.290491 1.385677 18 C 2.552313 1.479030 2.306072 3.315736 2.259827 19 O 3.241157 2.423827 3.468588 4.452348 3.384761 20 H 3.714700 1.075059 2.212496 2.700041 3.316290 16 17 18 19 20 16 O 0.000000 17 O 2.249582 0.000000 18 C 3.385166 1.386628 0.000000 19 O 4.445360 2.249774 1.188377 0.000000 20 H 4.452183 3.291460 2.212516 2.797377 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 0.999509 0.000460 1.322039 2 6 0 1.408477 1.150190 0.451910 3 6 0 2.447593 0.694427 -0.355840 4 6 0 2.443677 -0.700355 -0.356337 5 6 0 1.400210 -1.150930 0.449535 6 1 0 1.204911 -2.184639 0.696115 7 1 0 3.063380 -1.327823 -0.979530 8 1 0 3.070840 1.318864 -0.978540 9 1 0 1.216309 2.184784 0.696968 10 1 0 1.676297 -0.003148 2.185803 11 1 0 -0.015167 0.004035 1.706116 12 6 0 -0.221472 0.691389 -0.987395 13 6 0 -0.220445 -0.692988 -0.983732 14 1 0 0.147888 -1.352025 -1.749193 15 6 0 -1.360322 -1.128622 -0.146446 16 8 0 -1.754770 -2.220964 0.105412 17 8 0 -1.964902 0.001984 0.379213 18 6 0 -1.357742 1.131202 -0.148954 19 8 0 -1.749336 2.224392 0.103691 20 1 0 0.150696 1.348012 -1.752960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5192058 1.0014052 0.7293634 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.4022160697 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.43D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 0.000020 -0.000308 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -573.360480691 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009455 0.000029554 -0.000007520 2 6 -0.000057143 0.000102112 -0.000015635 3 6 -0.000047352 -0.000056339 0.000033396 4 6 -0.000015903 0.000064421 -0.000097909 5 6 0.000030886 -0.000162336 -0.000084502 6 1 0.000000315 -0.000034247 -0.000012819 7 1 0.000000081 -0.000035875 -0.000011541 8 1 -0.000005732 -0.000025934 -0.000015723 9 1 -0.000012207 -0.000047723 -0.000024740 10 1 -0.000037180 0.000006477 -0.000024075 11 1 -0.000013125 0.000037478 0.000000886 12 6 0.000207499 -0.000144848 -0.000019391 13 6 -0.000082010 0.000244865 0.000217999 14 1 0.000010807 -0.000001175 0.000023060 15 6 0.000045746 -0.000065990 -0.000122461 16 8 0.000025026 0.000037200 0.000016854 17 8 0.000086558 0.000027135 0.000163278 18 6 -0.000176113 -0.000076279 -0.000112102 19 8 0.000040638 0.000092482 0.000074137 20 1 0.000008665 0.000009022 0.000018807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244865 RMS 0.000079975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114226 RMS 0.000026340 Search for a saddle point. Step number 17 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01134 0.00452 0.01056 0.01652 0.02068 Eigenvalues --- 0.02079 0.02236 0.02477 0.02935 0.03302 Eigenvalues --- 0.03662 0.03937 0.04150 0.04547 0.05041 Eigenvalues --- 0.05590 0.06384 0.06615 0.06845 0.06903 Eigenvalues --- 0.07048 0.07514 0.08060 0.09355 0.10269 Eigenvalues --- 0.10500 0.13312 0.13675 0.15698 0.15843 Eigenvalues --- 0.16449 0.21755 0.24991 0.25188 0.26472 Eigenvalues --- 0.28006 0.32231 0.33166 0.33511 0.34894 Eigenvalues --- 0.35408 0.35428 0.35443 0.35512 0.35904 Eigenvalues --- 0.35962 0.35976 0.38522 0.41137 0.43860 Eigenvalues --- 0.44020 0.45293 1.04122 1.04162 Eigenvectors required to have negative eigenvalues: R7 R13 D57 D73 D72 1 -0.52458 -0.50961 -0.24950 0.19083 0.16865 D65 D54 A32 D1 D10 1 0.13048 -0.13035 0.12634 -0.12004 0.11567 RFO step: Lambda0=1.519090919D-08 Lambda=-1.64666918D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084169 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83223 0.00001 0.00000 0.00007 0.00007 2.83230 R2 2.83303 0.00000 0.00000 -0.00013 -0.00013 2.83290 R3 2.07366 0.00000 0.00000 -0.00001 -0.00001 2.07365 R4 2.05024 0.00000 0.00000 -0.00001 -0.00001 2.05023 R5 2.63204 -0.00001 0.00000 0.00009 0.00009 2.63214 R6 2.04175 0.00001 0.00000 0.00003 0.00003 2.04177 R7 4.19963 -0.00006 0.00000 -0.00316 -0.00316 4.19647 R8 2.63577 0.00006 0.00000 0.00011 0.00011 2.63588 R9 2.04065 0.00000 0.00000 -0.00001 -0.00001 2.04065 R10 2.63295 -0.00005 0.00000 -0.00017 -0.00017 2.63278 R11 2.04066 0.00001 0.00000 0.00001 0.00001 2.04067 R12 2.04186 0.00000 0.00000 -0.00001 -0.00001 2.04185 R13 4.17903 0.00011 0.00000 0.00319 0.00319 4.18222 R14 2.61610 -0.00005 0.00000 -0.00003 -0.00003 2.61608 R15 2.79496 0.00008 0.00000 0.00033 0.00033 2.79529 R16 2.03157 0.00001 0.00000 0.00004 0.00004 2.03160 R17 2.03172 0.00000 0.00000 -0.00003 -0.00003 2.03169 R18 2.79663 0.00001 0.00000 -0.00015 -0.00015 2.79648 R19 2.24570 0.00001 0.00000 0.00001 0.00001 2.24571 R20 2.61855 0.00002 0.00000 0.00018 0.00018 2.61873 R21 2.62035 -0.00007 0.00000 -0.00023 -0.00023 2.62012 R22 2.24571 -0.00001 0.00000 -0.00002 -0.00002 2.24568 A1 1.75010 0.00001 0.00000 0.00009 0.00009 1.75019 A2 1.86630 0.00000 0.00000 -0.00013 -0.00013 1.86617 A3 2.04676 -0.00001 0.00000 0.00012 0.00012 2.04689 A4 1.86580 -0.00001 0.00000 -0.00003 -0.00003 1.86577 A5 2.04714 0.00000 0.00000 -0.00010 -0.00010 2.04704 A6 1.87357 0.00000 0.00000 0.00002 0.00002 1.87359 A7 1.86424 0.00000 0.00000 -0.00015 -0.00015 1.86408 A8 2.15839 0.00000 0.00000 -0.00021 -0.00021 2.15818 A9 1.58830 0.00001 0.00000 0.00055 0.00055 1.58885 A10 2.18654 0.00000 0.00000 -0.00022 -0.00022 2.18632 A11 1.67501 -0.00002 0.00000 0.00050 0.00050 1.67551 A12 1.78660 0.00001 0.00000 0.00037 0.00037 1.78697 A13 1.90216 -0.00001 0.00000 0.00005 0.00005 1.90221 A14 2.18436 0.00000 0.00000 -0.00006 -0.00006 2.18430 A15 2.18912 0.00000 0.00000 -0.00002 -0.00002 2.18910 A16 1.90211 0.00000 0.00000 -0.00004 -0.00004 1.90207 A17 2.18910 -0.00001 0.00000 -0.00004 -0.00004 2.18906 A18 2.18421 0.00001 0.00000 0.00011 0.00011 2.18432 A19 1.86338 0.00001 0.00000 0.00016 0.00016 1.86354 A20 2.15751 0.00000 0.00000 0.00000 0.00000 2.15751 A21 1.59308 -0.00002 0.00000 -0.00047 -0.00047 1.59261 A22 2.18553 -0.00001 0.00000 0.00008 0.00008 2.18561 A23 1.67802 -0.00004 0.00000 -0.00103 -0.00103 1.67698 A24 1.78601 0.00004 0.00000 0.00076 0.00076 1.78676 A25 1.77643 0.00004 0.00000 0.00088 0.00088 1.77732 A26 1.70614 -0.00003 0.00000 0.00056 0.00056 1.70670 A27 1.65209 0.00002 0.00000 0.00065 0.00065 1.65274 A28 1.87175 0.00001 0.00000 -0.00018 -0.00018 1.87158 A29 2.22989 -0.00001 0.00000 -0.00028 -0.00028 2.22961 A30 2.08062 -0.00001 0.00000 -0.00055 -0.00055 2.08006 A31 1.78169 -0.00002 0.00000 -0.00085 -0.00085 1.78084 A32 1.65433 0.00003 0.00000 0.00018 0.00018 1.65451 A33 1.70805 -0.00006 0.00000 -0.00102 -0.00101 1.70704 A34 2.22855 0.00000 0.00000 0.00003 0.00003 2.22858 A35 1.87055 0.00003 0.00000 0.00031 0.00030 1.87086 A36 2.07858 0.00000 0.00000 0.00044 0.00044 2.07901 A37 2.27331 0.00002 0.00000 0.00019 0.00019 2.27350 A38 1.88652 -0.00006 0.00000 -0.00033 -0.00033 1.88619 A39 2.12324 0.00004 0.00000 0.00014 0.00014 2.12339 A40 1.90595 0.00007 0.00000 0.00027 0.00027 1.90622 A41 1.88615 -0.00005 0.00000 -0.00017 -0.00017 1.88598 A42 2.27473 -0.00003 0.00000 -0.00022 -0.00022 2.27451 A43 2.12218 0.00008 0.00000 0.00041 0.00041 2.12259 D1 -0.46988 0.00002 0.00000 0.00002 0.00002 -0.46986 D2 3.05827 0.00002 0.00000 0.00150 0.00150 3.05977 D3 1.21514 0.00000 0.00000 0.00071 0.00071 1.21585 D4 1.47352 0.00001 0.00000 -0.00001 -0.00001 1.47351 D5 -1.28151 0.00001 0.00000 0.00147 0.00147 -1.28005 D6 -3.12465 0.00000 0.00000 0.00067 0.00067 -3.12397 D7 -2.70650 0.00001 0.00000 0.00000 0.00000 -2.70651 D8 0.82165 0.00001 0.00000 0.00148 0.00148 0.82313 D9 -1.02148 0.00000 0.00000 0.00068 0.00068 -1.02080 D10 0.47075 -0.00002 0.00000 -0.00030 -0.00030 0.47044 D11 -3.06439 -0.00001 0.00000 0.00031 0.00031 -3.06408 D12 -1.21883 0.00002 0.00000 0.00091 0.00091 -1.21792 D13 -1.47304 -0.00002 0.00000 -0.00019 -0.00019 -1.47323 D14 1.27500 -0.00001 0.00000 0.00043 0.00043 1.27543 D15 3.12056 0.00002 0.00000 0.00103 0.00103 3.12159 D16 2.70712 -0.00002 0.00000 -0.00013 -0.00013 2.70699 D17 -0.82802 -0.00001 0.00000 0.00048 0.00048 -0.82753 D18 1.01754 0.00002 0.00000 0.00108 0.00108 1.01862 D19 0.31089 0.00000 0.00000 0.00033 0.00033 0.31122 D20 -2.95674 -0.00001 0.00000 0.00009 0.00009 -2.95665 D21 3.05796 -0.00001 0.00000 -0.00118 -0.00118 3.05679 D22 -0.20967 -0.00001 0.00000 -0.00141 -0.00141 -0.21108 D23 -1.30991 -0.00001 0.00000 -0.00039 -0.00039 -1.31030 D24 1.70564 -0.00002 0.00000 -0.00062 -0.00062 1.70502 D25 -0.66200 0.00001 0.00000 -0.00104 -0.00104 -0.66304 D26 1.24936 0.00001 0.00000 -0.00088 -0.00088 1.24848 D27 -2.93336 0.00000 0.00000 -0.00121 -0.00121 -2.93457 D28 1.20585 0.00001 0.00000 -0.00110 -0.00110 1.20475 D29 3.11721 0.00001 0.00000 -0.00094 -0.00094 3.11626 D30 -1.06551 0.00000 0.00000 -0.00128 -0.00128 -1.06679 D31 -2.84106 0.00001 0.00000 -0.00104 -0.00104 -2.84210 D32 -0.92970 0.00001 0.00000 -0.00088 -0.00088 -0.93059 D33 1.17076 0.00000 0.00000 -0.00122 -0.00122 1.16955 D34 0.00177 -0.00002 0.00000 -0.00060 -0.00060 0.00118 D35 3.01507 0.00000 0.00000 -0.00035 -0.00035 3.01472 D36 -3.01335 -0.00001 0.00000 -0.00036 -0.00036 -3.01371 D37 -0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00017 D38 -0.31354 0.00002 0.00000 0.00057 0.00057 -0.31297 D39 -3.05352 0.00001 0.00000 -0.00004 -0.00004 -3.05356 D40 1.31311 -0.00001 0.00000 -0.00022 -0.00022 1.31289 D41 2.95591 0.00001 0.00000 0.00033 0.00033 2.95624 D42 0.21593 0.00000 0.00000 -0.00028 -0.00028 0.21565 D43 -1.70063 -0.00002 0.00000 -0.00046 -0.00046 -1.70108 D44 0.66160 0.00000 0.00000 -0.00118 -0.00118 0.66043 D45 2.93383 0.00000 0.00000 -0.00133 -0.00133 2.93249 D46 -1.25018 -0.00001 0.00000 -0.00103 -0.00103 -1.25121 D47 -1.20610 -0.00001 0.00000 -0.00123 -0.00123 -1.20732 D48 1.06613 -0.00001 0.00000 -0.00138 -0.00138 1.06474 D49 -3.11788 -0.00002 0.00000 -0.00108 -0.00108 -3.11896 D50 2.84099 0.00000 0.00000 -0.00117 -0.00117 2.83982 D51 -1.16997 0.00000 0.00000 -0.00133 -0.00133 -1.17130 D52 0.92921 -0.00001 0.00000 -0.00102 -0.00102 0.92819 D53 0.00012 0.00000 0.00000 0.00109 0.00109 0.00121 D54 -1.84739 -0.00003 0.00000 0.00157 0.00157 -1.84582 D55 1.78518 -0.00007 0.00000 -0.00023 -0.00023 1.78494 D56 -1.78129 0.00002 0.00000 0.00022 0.00022 -1.78107 D57 2.65438 0.00000 0.00000 0.00070 0.00070 2.65508 D58 0.00376 -0.00004 0.00000 -0.00111 -0.00111 0.00266 D59 1.84069 0.00005 0.00000 0.00260 0.00260 1.84329 D60 -0.00682 0.00002 0.00000 0.00308 0.00308 -0.00374 D61 -2.65744 -0.00002 0.00000 0.00128 0.00128 -2.65616 D62 -1.78554 0.00000 0.00000 0.00052 0.00052 -1.78502 D63 1.33937 0.00003 0.00000 0.00139 0.00139 1.34076 D64 0.04625 0.00003 0.00000 0.00163 0.00163 0.04788 D65 -3.11203 0.00006 0.00000 0.00250 0.00250 -3.10953 D66 2.75599 0.00000 0.00000 -0.00044 -0.00044 2.75555 D67 -0.40229 0.00003 0.00000 0.00044 0.00044 -0.40185 D68 -1.34011 -0.00002 0.00000 -0.00142 -0.00142 -1.34153 D69 1.78521 0.00001 0.00000 -0.00096 -0.00096 1.78425 D70 3.10523 0.00002 0.00000 -0.00022 -0.00022 3.10502 D71 -0.05262 0.00005 0.00000 0.00024 0.00024 -0.05238 D72 0.40481 -0.00002 0.00000 -0.00170 -0.00170 0.40310 D73 -2.75305 0.00001 0.00000 -0.00124 -0.00124 -2.75430 D74 0.08275 -0.00003 0.00000 0.00081 0.00081 0.08356 D75 -3.07343 0.00000 0.00000 0.00122 0.00122 -3.07220 D76 -0.08042 0.00000 0.00000 -0.00150 -0.00150 -0.08192 D77 3.07611 -0.00002 0.00000 -0.00227 -0.00227 3.07383 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003408 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-8.157368D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007768 0.029349 0.006165 2 6 0 -0.001714 0.016000 1.504883 3 6 0 1.333187 0.029013 1.902306 4 6 0 2.121250 0.452320 0.832088 5 6 0 1.297950 0.715870 -0.260496 6 1 0 1.641283 0.985164 -1.248974 7 1 0 3.178858 0.665312 0.879333 8 1 0 1.683520 -0.138049 2.910009 9 1 0 -0.827503 -0.339956 2.103852 10 1 0 0.105878 -1.011258 -0.323007 11 1 0 -0.889193 0.429280 -0.483971 12 6 0 -0.283489 2.217887 1.565718 13 6 0 0.500962 2.633912 0.503627 14 1 0 1.459333 3.119415 0.544902 15 6 0 -0.411091 2.935317 -0.622081 16 8 0 -0.176605 3.351087 -1.710379 17 8 0 -1.702029 2.626661 -0.223872 18 6 0 -1.690689 2.252483 1.111141 19 8 0 -2.694496 2.006452 1.697699 20 1 0 -0.069567 2.305001 2.615690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498790 0.000000 3 C 2.322394 1.392866 0.000000 4 C 2.322449 2.269362 1.394847 0.000000 5 C 1.499106 2.301197 2.269522 1.393205 0.000000 6 H 2.282177 3.349993 3.307524 2.201161 1.080503 7 H 3.364738 3.305898 2.204054 1.079877 2.199905 8 H 3.364638 2.199574 1.079865 2.204064 3.306047 9 H 2.282244 1.080461 2.201213 3.307601 3.349994 10 H 1.097329 2.099528 2.745991 2.745547 2.099503 11 H 1.084936 2.216745 3.285347 3.285621 2.217130 12 C 2.701468 2.220677 2.741916 3.072167 2.844655 13 C 2.700004 2.847571 3.071547 2.737254 2.213133 14 H 3.462821 3.561939 3.377728 2.762971 2.540027 15 C 3.000335 3.635103 4.226303 3.833096 2.824448 16 O 3.742856 4.635872 5.134895 4.488555 3.349752 17 O 3.109577 3.563035 4.525588 4.523303 3.557013 18 C 2.999253 2.830111 3.835830 4.224848 3.629674 19 O 3.740151 3.354125 4.491588 5.133811 4.630309 20 H 3.462951 2.545196 2.767085 3.378364 3.559198 6 7 8 9 10 6 H 0.000000 7 H 2.645021 0.000000 8 H 4.308194 2.646709 0.000000 9 H 4.369473 4.308241 2.644975 0.000000 10 H 2.683391 3.701313 3.701870 2.685422 0.000000 11 H 2.701397 4.296900 4.296488 2.700436 1.758187 12 C 3.625858 3.856093 3.350624 2.669851 3.761152 13 C 2.662765 3.344797 3.856538 3.628971 3.758547 14 H 2.793945 3.015167 4.031757 4.430258 4.432557 15 C 2.899712 4.504986 5.129194 4.281532 3.991510 16 O 3.019139 5.017881 6.081293 5.347506 4.586354 17 O 3.863041 5.374664 5.378362 3.870906 4.063596 18 C 4.275311 5.126923 4.509530 2.907113 3.992047 19 O 5.340871 6.079858 5.023506 3.025930 4.586057 20 H 4.427710 4.031846 3.021330 2.798615 4.434444 11 12 13 14 15 11 H 0.000000 12 C 2.786973 0.000000 13 C 2.787164 1.384368 0.000000 14 H 3.716312 2.211841 1.075124 0.000000 15 C 2.554971 2.305960 1.479832 2.212289 0.000000 16 O 3.247894 3.468195 2.423894 2.795757 1.188378 17 O 2.357295 2.319911 2.320017 3.290597 1.385771 18 C 2.551636 1.479206 2.306056 3.315846 2.260020 19 O 3.241339 2.423857 3.468496 4.452182 3.384983 20 H 3.714568 1.075078 2.212351 2.699809 3.316187 16 17 18 19 20 16 O 0.000000 17 O 2.249759 0.000000 18 C 3.385315 1.386505 0.000000 19 O 4.445539 2.249908 1.188365 0.000000 20 H 4.452037 3.291126 2.212344 2.796800 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 0.999602 0.001692 1.322095 2 6 0 1.407819 1.150775 0.450696 3 6 0 2.447124 0.694553 -0.356635 4 6 0 2.443647 -0.700289 -0.355918 5 6 0 1.400830 -1.150412 0.450892 6 1 0 1.205876 -2.183929 0.698522 7 1 0 3.063376 -1.328074 -0.978780 8 1 0 3.070053 1.318626 -0.980014 9 1 0 1.216151 2.185530 0.695521 10 1 0 1.676563 -0.000520 2.185721 11 1 0 -0.015003 0.004971 1.706350 12 6 0 -0.221398 0.691741 -0.986783 13 6 0 -0.220500 -0.692624 -0.984266 14 1 0 0.148562 -1.351073 -1.749858 15 6 0 -1.359615 -1.129250 -0.146604 16 8 0 -1.753992 -2.221813 0.104424 17 8 0 -1.963897 0.001089 0.380214 18 6 0 -1.358119 1.130769 -0.148230 19 8 0 -1.751021 2.223725 0.103337 20 1 0 0.149364 1.348734 -1.752739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5190443 1.0014825 0.7293989 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.4059333017 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.43D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 -0.000025 -0.000184 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -573.360481583 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001820 0.000018615 -0.000029619 2 6 -0.000041921 0.000060053 -0.000031062 3 6 -0.000002972 -0.000034556 0.000021869 4 6 -0.000039799 0.000011847 -0.000026447 5 6 0.000025889 -0.000147947 -0.000064890 6 1 -0.000004486 -0.000000909 -0.000006044 7 1 -0.000005742 -0.000041600 -0.000018309 8 1 -0.000003057 -0.000028266 -0.000013570 9 1 -0.000014164 -0.000020667 -0.000020980 10 1 -0.000038610 0.000003003 -0.000031416 11 1 -0.000008594 0.000028278 0.000001351 12 6 0.000147098 -0.000069975 0.000007468 13 6 -0.000075536 0.000164668 0.000142901 14 1 0.000015397 0.000002767 0.000006964 15 6 0.000086210 -0.000043108 -0.000009505 16 8 -0.000015967 -0.000000265 0.000030379 17 8 -0.000048310 0.000067716 0.000080773 18 6 -0.000043550 -0.000001668 -0.000068486 19 8 0.000036273 0.000042794 0.000012020 20 1 0.000030022 -0.000010779 0.000016602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164668 RMS 0.000051851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105401 RMS 0.000017578 Search for a saddle point. Step number 18 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01208 0.00493 0.00931 0.01583 0.02048 Eigenvalues --- 0.02077 0.02095 0.02464 0.02863 0.03285 Eigenvalues --- 0.03594 0.03916 0.04133 0.04480 0.04997 Eigenvalues --- 0.05586 0.06358 0.06497 0.06795 0.06878 Eigenvalues --- 0.07048 0.07491 0.08052 0.09087 0.10266 Eigenvalues --- 0.10468 0.13286 0.13684 0.15697 0.15843 Eigenvalues --- 0.16448 0.21744 0.24970 0.25184 0.26481 Eigenvalues --- 0.27999 0.32214 0.33114 0.33501 0.34896 Eigenvalues --- 0.35408 0.35428 0.35443 0.35519 0.35865 Eigenvalues --- 0.35964 0.35977 0.38515 0.41109 0.43780 Eigenvalues --- 0.44053 0.45302 1.04084 1.04163 Eigenvectors required to have negative eigenvalues: R13 R7 D57 D73 D72 1 -0.57052 -0.47549 -0.25844 0.21203 0.19816 D54 A32 D10 D1 D60 1 -0.15611 0.12142 0.12136 -0.12087 -0.11944 RFO step: Lambda0=2.804050077D-07 Lambda=-8.57574298D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055648 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83230 0.00001 0.00000 0.00014 0.00014 2.83244 R2 2.83290 -0.00002 0.00000 -0.00010 -0.00010 2.83280 R3 2.07365 0.00001 0.00000 0.00000 0.00000 2.07366 R4 2.05023 -0.00001 0.00000 -0.00005 -0.00005 2.05019 R5 2.63214 0.00001 0.00000 0.00041 0.00041 2.63254 R6 2.04177 0.00000 0.00000 0.00002 0.00002 2.04179 R7 4.19647 -0.00002 0.00000 -0.00503 -0.00503 4.19144 R8 2.63588 0.00001 0.00000 -0.00026 -0.00026 2.63562 R9 2.04065 0.00000 0.00000 0.00001 0.00001 2.04066 R10 2.63278 -0.00002 0.00000 0.00020 0.00020 2.63298 R11 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R12 2.04185 0.00000 0.00000 -0.00001 -0.00001 2.04185 R13 4.18222 0.00011 0.00000 0.00033 0.00033 4.18254 R14 2.61608 -0.00006 0.00000 0.00026 0.00026 2.61633 R15 2.79529 0.00006 0.00000 0.00027 0.00027 2.79557 R16 2.03160 0.00001 0.00000 0.00004 0.00004 2.03164 R17 2.03169 0.00000 0.00000 0.00001 0.00001 2.03170 R18 2.79648 0.00000 0.00000 -0.00003 -0.00003 2.79645 R19 2.24571 -0.00002 0.00000 -0.00003 -0.00003 2.24568 R20 2.61873 0.00003 0.00000 0.00015 0.00015 2.61888 R21 2.62012 -0.00006 0.00000 -0.00021 -0.00021 2.61991 R22 2.24568 -0.00003 0.00000 -0.00005 -0.00005 2.24564 A1 1.75019 0.00000 0.00000 -0.00019 -0.00019 1.75000 A2 1.86617 0.00001 0.00000 0.00027 0.00027 1.86644 A3 2.04689 0.00000 0.00000 -0.00012 -0.00012 2.04677 A4 1.86577 0.00000 0.00000 0.00027 0.00027 1.86605 A5 2.04704 0.00000 0.00000 -0.00023 -0.00023 2.04681 A6 1.87359 0.00000 0.00000 0.00007 0.00007 1.87366 A7 1.86408 0.00000 0.00000 -0.00012 -0.00012 1.86396 A8 2.15818 0.00000 0.00000 -0.00033 -0.00033 2.15785 A9 1.58885 0.00002 0.00000 0.00099 0.00099 1.58984 A10 2.18632 0.00000 0.00000 -0.00035 -0.00035 2.18598 A11 1.67551 -0.00001 0.00000 0.00040 0.00040 1.67591 A12 1.78697 0.00000 0.00000 0.00057 0.00057 1.78755 A13 1.90221 -0.00002 0.00000 -0.00011 -0.00011 1.90210 A14 2.18430 0.00001 0.00000 0.00006 0.00006 2.18437 A15 2.18910 0.00001 0.00000 0.00001 0.00001 2.18910 A16 1.90207 0.00001 0.00000 0.00001 0.00001 1.90208 A17 2.18906 -0.00001 0.00000 -0.00003 -0.00003 2.18902 A18 2.18432 0.00000 0.00000 0.00003 0.00003 2.18435 A19 1.86354 0.00001 0.00000 0.00002 0.00002 1.86356 A20 2.15751 -0.00001 0.00000 -0.00005 -0.00005 2.15746 A21 1.59261 -0.00001 0.00000 -0.00015 -0.00015 1.59246 A22 2.18561 0.00000 0.00000 -0.00008 -0.00008 2.18553 A23 1.67698 -0.00002 0.00000 -0.00051 -0.00051 1.67648 A24 1.78676 0.00002 0.00000 0.00080 0.00080 1.78757 A25 1.77732 0.00002 0.00000 0.00072 0.00072 1.77804 A26 1.70670 -0.00001 0.00000 0.00093 0.00093 1.70763 A27 1.65274 0.00000 0.00000 0.00078 0.00078 1.65352 A28 1.87158 -0.00001 0.00000 -0.00023 -0.00023 1.87134 A29 2.22961 0.00000 0.00000 -0.00048 -0.00049 2.22913 A30 2.08006 0.00001 0.00000 -0.00044 -0.00044 2.07962 A31 1.78084 -0.00002 0.00000 -0.00062 -0.00062 1.78022 A32 1.65451 0.00001 0.00000 0.00082 0.00082 1.65532 A33 1.70704 -0.00002 0.00000 -0.00052 -0.00052 1.70652 A34 2.22858 0.00000 0.00000 -0.00011 -0.00011 2.22847 A35 1.87086 0.00001 0.00000 0.00010 0.00010 1.87096 A36 2.07901 0.00000 0.00000 0.00011 0.00011 2.07912 A37 2.27350 0.00003 0.00000 0.00021 0.00021 2.27371 A38 1.88619 0.00001 0.00000 -0.00001 -0.00001 1.88618 A39 2.12339 -0.00004 0.00000 -0.00020 -0.00020 2.12319 A40 1.90622 -0.00002 0.00000 0.00001 0.00001 1.90623 A41 1.88598 0.00002 0.00000 0.00011 0.00011 1.88609 A42 2.27451 -0.00001 0.00000 -0.00014 -0.00014 2.27436 A43 2.12259 -0.00001 0.00000 0.00004 0.00004 2.12264 D1 -0.46986 0.00000 0.00000 -0.00073 -0.00073 -0.47059 D2 3.05977 0.00001 0.00000 0.00131 0.00131 3.06108 D3 1.21585 0.00000 0.00000 -0.00001 -0.00001 1.21583 D4 1.47351 0.00001 0.00000 -0.00042 -0.00042 1.47308 D5 -1.28005 0.00001 0.00000 0.00161 0.00161 -1.27843 D6 -3.12397 0.00000 0.00000 0.00029 0.00029 -3.12368 D7 -2.70651 0.00001 0.00000 -0.00020 -0.00020 -2.70670 D8 0.82313 0.00001 0.00000 0.00184 0.00184 0.82497 D9 -1.02080 0.00000 0.00000 0.00052 0.00052 -1.02028 D10 0.47044 -0.00001 0.00000 0.00055 0.00055 0.47099 D11 -3.06408 0.00000 0.00000 0.00026 0.00026 -3.06381 D12 -1.21792 0.00002 0.00000 0.00113 0.00113 -1.21680 D13 -1.47323 -0.00002 0.00000 0.00025 0.00025 -1.47298 D14 1.27543 0.00000 0.00000 -0.00004 -0.00004 1.27540 D15 3.12159 0.00001 0.00000 0.00083 0.00083 3.12241 D16 2.70699 -0.00001 0.00000 0.00009 0.00009 2.70708 D17 -0.82753 0.00000 0.00000 -0.00019 -0.00019 -0.82773 D18 1.01862 0.00001 0.00000 0.00067 0.00067 1.01929 D19 0.31122 0.00000 0.00000 0.00068 0.00068 0.31191 D20 -2.95665 0.00000 0.00000 0.00032 0.00032 -2.95632 D21 3.05679 0.00000 0.00000 -0.00139 -0.00139 3.05540 D22 -0.21108 -0.00001 0.00000 -0.00175 -0.00175 -0.21283 D23 -1.31030 -0.00001 0.00000 -0.00046 -0.00046 -1.31076 D24 1.70502 -0.00002 0.00000 -0.00083 -0.00083 1.70420 D25 -0.66304 0.00001 0.00000 -0.00019 -0.00019 -0.66322 D26 1.24848 0.00000 0.00000 -0.00002 -0.00002 1.24846 D27 -2.93457 0.00000 0.00000 -0.00014 -0.00014 -2.93472 D28 1.20475 0.00002 0.00000 -0.00017 -0.00017 1.20457 D29 3.11626 0.00001 0.00000 -0.00001 -0.00001 3.11626 D30 -1.06679 0.00001 0.00000 -0.00013 -0.00013 -1.06692 D31 -2.84210 0.00001 0.00000 -0.00022 -0.00022 -2.84232 D32 -0.93059 0.00000 0.00000 -0.00006 -0.00006 -0.93064 D33 1.16955 0.00000 0.00000 -0.00018 -0.00018 1.16936 D34 0.00118 -0.00001 0.00000 -0.00034 -0.00034 0.00084 D35 3.01472 0.00000 0.00000 -0.00033 -0.00033 3.01439 D36 -3.01371 -0.00001 0.00000 0.00002 0.00002 -3.01369 D37 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D38 -0.31297 0.00001 0.00000 -0.00019 -0.00019 -0.31316 D39 -3.05356 0.00000 0.00000 0.00009 0.00009 -3.05347 D40 1.31289 -0.00001 0.00000 -0.00051 -0.00051 1.31239 D41 2.95624 0.00000 0.00000 -0.00019 -0.00019 2.95605 D42 0.21565 -0.00001 0.00000 0.00009 0.00009 0.21574 D43 -1.70108 -0.00001 0.00000 -0.00051 -0.00051 -1.70159 D44 0.66043 0.00001 0.00000 -0.00032 -0.00032 0.66011 D45 2.93249 0.00001 0.00000 -0.00033 -0.00033 2.93216 D46 -1.25121 0.00001 0.00000 -0.00014 -0.00014 -1.25135 D47 -1.20732 0.00000 0.00000 -0.00029 -0.00029 -1.20762 D48 1.06474 0.00000 0.00000 -0.00030 -0.00030 1.06444 D49 -3.11896 0.00001 0.00000 -0.00011 -0.00011 -3.11907 D50 2.83982 0.00000 0.00000 -0.00027 -0.00027 2.83955 D51 -1.17130 0.00001 0.00000 -0.00028 -0.00028 -1.17158 D52 0.92819 0.00001 0.00000 -0.00009 -0.00009 0.92809 D53 0.00121 -0.00001 0.00000 0.00027 0.00027 0.00148 D54 -1.84582 -0.00001 0.00000 -0.00024 -0.00024 -1.84606 D55 1.78494 -0.00004 0.00000 -0.00050 -0.00050 1.78445 D56 -1.78107 0.00000 0.00000 -0.00094 -0.00094 -1.78201 D57 2.65508 0.00000 0.00000 -0.00145 -0.00145 2.65363 D58 0.00266 -0.00003 0.00000 -0.00170 -0.00170 0.00096 D59 1.84329 0.00002 0.00000 0.00172 0.00172 1.84501 D60 -0.00374 0.00001 0.00000 0.00121 0.00121 -0.00253 D61 -2.65616 -0.00001 0.00000 0.00095 0.00095 -2.65521 D62 -1.78502 -0.00001 0.00000 0.00058 0.00058 -1.78444 D63 1.34076 0.00000 0.00000 0.00116 0.00116 1.34192 D64 0.04788 0.00001 0.00000 0.00163 0.00163 0.04951 D65 -3.10953 0.00002 0.00000 0.00221 0.00221 -3.10732 D66 2.75555 0.00000 0.00000 -0.00078 -0.00078 2.75478 D67 -0.40185 0.00001 0.00000 -0.00020 -0.00019 -0.40205 D68 -1.34153 0.00000 0.00000 0.00003 0.00003 -1.34151 D69 1.78425 0.00001 0.00000 0.00041 0.00041 1.78466 D70 3.10502 0.00002 0.00000 0.00086 0.00086 3.10588 D71 -0.05238 0.00004 0.00000 0.00124 0.00124 -0.05114 D72 0.40310 0.00000 0.00000 0.00070 0.00070 0.40380 D73 -2.75430 0.00001 0.00000 0.00108 0.00108 -2.75321 D74 0.08356 -0.00003 0.00000 -0.00020 -0.00020 0.08336 D75 -3.07220 -0.00002 0.00000 0.00014 0.00014 -3.07206 D76 -0.08192 0.00001 0.00000 -0.00085 -0.00085 -0.08277 D77 3.07383 0.00001 0.00000 -0.00137 -0.00137 3.07246 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002842 0.001800 NO RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-2.885791D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007708 0.029317 0.005849 2 6 0 -0.001868 0.017168 1.504651 3 6 0 1.333241 0.029659 1.902148 4 6 0 2.121293 0.452436 0.831891 5 6 0 1.297983 0.715745 -0.260879 6 1 0 1.641452 0.984557 -1.249437 7 1 0 3.178933 0.665280 0.879102 8 1 0 1.683538 -0.137085 2.909923 9 1 0 -0.827441 -0.339546 2.103485 10 1 0 0.105754 -1.011492 -0.322752 11 1 0 -0.888923 0.429254 -0.484605 12 6 0 -0.283474 2.216383 1.565806 13 6 0 0.500993 2.633667 0.504045 14 1 0 1.459016 3.119809 0.545953 15 6 0 -0.410875 2.934843 -0.621855 16 8 0 -0.176491 3.350612 -1.710158 17 8 0 -1.701965 2.626377 -0.223704 18 6 0 -1.690794 2.252334 1.111235 19 8 0 -2.694744 2.007812 1.698129 20 1 0 -0.069845 2.304130 2.615806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498863 0.000000 3 C 2.322519 1.393081 0.000000 4 C 2.322503 2.269335 1.394711 0.000000 5 C 1.499052 2.301026 2.269503 1.393311 0.000000 6 H 2.282094 3.349828 3.307463 2.201210 1.080499 7 H 3.364773 3.305882 2.203909 1.079876 2.200017 8 H 3.364766 2.199812 1.079871 2.203948 3.306048 9 H 2.282126 1.080471 2.201226 3.307449 3.349818 10 H 1.097331 2.099792 2.746070 2.745666 2.099663 11 H 1.084912 2.216715 3.285465 3.285590 2.216910 12 C 2.700513 2.218015 2.740193 3.071327 2.844240 13 C 2.699928 2.846077 3.070536 2.736901 2.213307 14 H 3.463254 3.560852 3.376998 2.763196 2.540952 15 C 2.999772 3.633475 4.225236 3.832440 2.823986 16 O 3.742214 4.634366 5.133885 4.487901 3.349181 17 O 3.109327 3.561673 4.524894 4.523008 3.556907 18 C 2.999410 2.828996 3.835442 4.224888 3.629958 19 O 3.741446 3.354353 4.492146 5.134567 4.631309 20 H 3.462731 2.543517 2.766075 3.378196 3.559387 6 7 8 9 10 6 H 0.000000 7 H 2.645083 0.000000 8 H 4.308147 2.646551 0.000000 9 H 4.369299 4.308111 2.645060 0.000000 10 H 2.683528 3.701411 3.701915 2.684956 0.000000 11 H 2.701135 4.296843 4.296640 2.700564 1.758217 12 C 3.626063 3.855612 3.348820 2.667916 3.759964 13 C 2.663628 3.344635 3.855351 3.628077 3.758589 14 H 2.795713 3.015596 4.030649 4.429552 4.433240 15 C 2.899918 4.504499 5.128037 4.280494 3.991231 16 O 3.019172 5.017385 6.080205 5.346483 4.586122 17 O 3.863436 5.374500 5.377543 3.870052 4.063465 18 C 4.275968 5.127072 4.508960 2.906507 3.992050 19 O 5.342078 6.080566 5.023782 3.026752 4.587259 20 H 4.428308 4.031938 3.019997 2.797400 4.433881 11 12 13 14 15 11 H 0.000000 12 C 2.786501 0.000000 13 C 2.787244 1.384504 0.000000 14 H 3.716713 2.211911 1.075127 0.000000 15 C 2.554474 2.306139 1.479817 2.212347 0.000000 16 O 3.247133 3.468409 2.423982 2.796103 1.188362 17 O 2.357213 2.320034 2.320063 3.290539 1.385853 18 C 2.552121 1.479351 2.306085 3.315624 2.260002 19 O 3.243018 2.423889 3.468468 4.451716 3.384932 20 H 3.714646 1.075098 2.212235 2.699452 3.316104 16 17 18 19 20 16 O 0.000000 17 O 2.249696 0.000000 18 C 3.385201 1.386396 0.000000 19 O 4.445349 2.249817 1.188340 0.000000 20 H 4.452018 3.290969 2.212215 2.796432 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 0.999525 0.001594 1.322351 2 6 0 1.406047 1.151127 0.450626 3 6 0 2.446214 0.696049 -0.356613 4 6 0 2.444053 -0.698660 -0.356043 5 6 0 1.401624 -1.149895 0.450832 6 1 0 1.207782 -2.183638 0.698377 7 1 0 3.064359 -1.325765 -0.979013 8 1 0 3.068511 1.320783 -0.979972 9 1 0 1.214255 2.185655 0.696356 10 1 0 1.676607 0.000130 2.185886 11 1 0 -0.015037 0.003644 1.706662 12 6 0 -0.220832 0.692459 -0.985507 13 6 0 -0.219686 -0.692045 -0.984596 14 1 0 0.149371 -1.349447 -1.751093 15 6 0 -1.358294 -1.129981 -0.146955 16 8 0 -1.751982 -2.222866 0.103681 17 8 0 -1.963641 -0.000289 0.380245 18 6 0 -1.358868 1.130021 -0.147716 19 8 0 -1.753555 2.222483 0.103080 20 1 0 0.148881 1.350005 -1.751523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5192084 1.0016726 0.7295056 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.4456646105 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.42D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 0.000038 -0.000361 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -573.360482154 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013098 0.000006987 -0.000020805 2 6 -0.000095956 0.000091982 -0.000018147 3 6 0.000058336 -0.000045145 -0.000030835 4 6 -0.000024833 -0.000034515 0.000047994 5 6 0.000007672 -0.000034444 -0.000038604 6 1 -0.000009544 0.000020652 -0.000003710 7 1 -0.000005917 -0.000038993 -0.000026338 8 1 -0.000010457 -0.000031740 -0.000018558 9 1 -0.000018937 0.000000786 -0.000010026 10 1 -0.000030637 0.000013464 -0.000015935 11 1 -0.000027177 0.000025416 -0.000009161 12 6 0.000070503 -0.000121505 0.000063133 13 6 -0.000020342 0.000031560 -0.000043056 14 1 0.000020455 -0.000010887 -0.000008702 15 6 0.000072080 0.000052850 0.000051267 16 8 0.000010014 -0.000006678 -0.000000119 17 8 -0.000025363 0.000040780 0.000076637 18 6 -0.000013762 0.000039567 -0.000037838 19 8 0.000011713 -0.000009576 0.000028720 20 1 0.000019054 0.000009441 0.000014084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121505 RMS 0.000038915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068949 RMS 0.000012834 Search for a saddle point. Step number 19 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01708 0.00406 0.00766 0.01559 0.01898 Eigenvalues --- 0.02079 0.02096 0.02423 0.02793 0.03271 Eigenvalues --- 0.03556 0.03869 0.04159 0.04507 0.04958 Eigenvalues --- 0.05614 0.06190 0.06423 0.06777 0.06890 Eigenvalues --- 0.07048 0.07522 0.08034 0.08951 0.10270 Eigenvalues --- 0.10473 0.13263 0.13710 0.15696 0.15843 Eigenvalues --- 0.16447 0.21775 0.24937 0.25192 0.26511 Eigenvalues --- 0.27980 0.32186 0.33093 0.33498 0.34902 Eigenvalues --- 0.35408 0.35429 0.35442 0.35527 0.35819 Eigenvalues --- 0.35966 0.35979 0.38505 0.41104 0.43618 Eigenvalues --- 0.44083 0.45379 1.04044 1.04164 Eigenvectors required to have negative eigenvalues: R7 R13 D57 D72 D73 1 -0.56280 -0.53134 -0.21462 0.17209 0.16272 D61 D1 D10 D67 D54 1 0.13381 -0.13127 0.12525 -0.11974 -0.10937 RFO step: Lambda0=9.383061632D-08 Lambda=-5.85152494D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059528 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83244 0.00000 0.00000 0.00009 0.00009 2.83253 R2 2.83280 0.00000 0.00000 -0.00015 -0.00015 2.83264 R3 2.07366 0.00000 0.00000 -0.00001 -0.00001 2.07364 R4 2.05019 0.00001 0.00000 0.00007 0.00007 2.05026 R5 2.63254 0.00005 0.00000 0.00005 0.00005 2.63260 R6 2.04179 0.00000 0.00000 0.00003 0.00003 2.04182 R7 4.19144 -0.00007 0.00000 -0.00202 -0.00202 4.18942 R8 2.63562 -0.00003 0.00000 0.00009 0.00009 2.63571 R9 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R10 2.63298 0.00003 0.00000 -0.00021 -0.00021 2.63277 R11 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R12 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R13 4.18254 0.00001 0.00000 0.00417 0.00417 4.18671 R14 2.61633 0.00003 0.00000 -0.00016 -0.00016 2.61617 R15 2.79557 0.00002 0.00000 0.00037 0.00037 2.79594 R16 2.03164 0.00000 0.00000 0.00003 0.00003 2.03167 R17 2.03170 0.00000 0.00000 -0.00003 -0.00003 2.03167 R18 2.79645 -0.00003 0.00000 -0.00020 -0.00020 2.79625 R19 2.24568 0.00001 0.00000 -0.00001 -0.00001 2.24566 R20 2.61888 0.00005 0.00000 0.00018 0.00018 2.61907 R21 2.61991 -0.00003 0.00000 -0.00032 -0.00032 2.61959 R22 2.24564 0.00001 0.00000 -0.00001 -0.00001 2.24562 A1 1.75000 0.00001 0.00000 0.00014 0.00014 1.75014 A2 1.86644 0.00000 0.00000 -0.00023 -0.00023 1.86620 A3 2.04677 -0.00001 0.00000 0.00009 0.00009 2.04686 A4 1.86605 0.00000 0.00000 0.00007 0.00007 1.86611 A5 2.04681 0.00000 0.00000 -0.00006 -0.00006 2.04675 A6 1.87366 0.00000 0.00000 -0.00002 -0.00002 1.87364 A7 1.86396 -0.00001 0.00000 -0.00014 -0.00014 1.86382 A8 2.15785 0.00001 0.00000 -0.00010 -0.00010 2.15775 A9 1.58984 0.00001 0.00000 0.00063 0.00063 1.59047 A10 2.18598 0.00000 0.00000 -0.00015 -0.00015 2.18582 A11 1.67591 0.00001 0.00000 0.00023 0.00023 1.67615 A12 1.78755 -0.00001 0.00000 0.00012 0.00012 1.78766 A13 1.90210 0.00000 0.00000 0.00005 0.00005 1.90215 A14 2.18437 -0.00001 0.00000 -0.00008 -0.00008 2.18428 A15 2.18910 0.00000 0.00000 -0.00001 -0.00001 2.18909 A16 1.90208 0.00000 0.00000 0.00002 0.00002 1.90209 A17 2.18902 0.00000 0.00000 0.00005 0.00005 2.18908 A18 2.18435 -0.00001 0.00000 -0.00003 -0.00003 2.18432 A19 1.86356 0.00000 0.00000 0.00017 0.00017 1.86372 A20 2.15746 0.00000 0.00000 0.00020 0.00020 2.15767 A21 1.59246 -0.00001 0.00000 -0.00095 -0.00095 1.59151 A22 2.18553 0.00000 0.00000 0.00021 0.00021 2.18574 A23 1.67648 0.00000 0.00000 -0.00051 -0.00051 1.67597 A24 1.78757 0.00000 0.00000 -0.00003 -0.00003 1.78753 A25 1.77804 0.00001 0.00000 0.00078 0.00078 1.77881 A26 1.70763 -0.00002 0.00000 -0.00051 -0.00051 1.70712 A27 1.65352 0.00001 0.00000 0.00061 0.00061 1.65413 A28 1.87134 0.00000 0.00000 -0.00018 -0.00018 1.87116 A29 2.22913 0.00000 0.00000 -0.00001 -0.00001 2.22912 A30 2.07962 0.00000 0.00000 -0.00029 -0.00029 2.07933 A31 1.78022 -0.00001 0.00000 -0.00079 -0.00079 1.77943 A32 1.65532 0.00000 0.00000 -0.00089 -0.00089 1.65443 A33 1.70652 0.00001 0.00000 -0.00017 -0.00017 1.70634 A34 2.22847 0.00000 0.00000 0.00046 0.00045 2.22893 A35 1.87096 0.00000 0.00000 0.00017 0.00017 1.87112 A36 2.07912 0.00000 0.00000 0.00031 0.00031 2.07944 A37 2.27371 0.00001 0.00000 0.00015 0.00015 2.27386 A38 1.88618 0.00000 0.00000 -0.00002 -0.00002 1.88616 A39 2.12319 -0.00001 0.00000 -0.00013 -0.00013 2.12306 A40 1.90623 0.00001 0.00000 -0.00003 -0.00003 1.90620 A41 1.88609 0.00000 0.00000 0.00006 0.00006 1.88615 A42 2.27436 -0.00001 0.00000 -0.00021 -0.00021 2.27415 A43 2.12264 0.00002 0.00000 0.00015 0.00015 2.12278 D1 -0.47059 -0.00001 0.00000 0.00022 0.00022 -0.47036 D2 3.06108 0.00000 0.00000 0.00121 0.00121 3.06229 D3 1.21583 0.00000 0.00000 0.00065 0.00065 1.21649 D4 1.47308 0.00000 0.00000 0.00028 0.00028 1.47337 D5 -1.27843 0.00000 0.00000 0.00127 0.00127 -1.27716 D6 -3.12368 0.00000 0.00000 0.00071 0.00071 -3.12297 D7 -2.70670 -0.00001 0.00000 0.00013 0.00013 -2.70657 D8 0.82497 0.00000 0.00000 0.00112 0.00112 0.82608 D9 -1.02028 0.00000 0.00000 0.00056 0.00056 -1.01972 D10 0.47099 0.00000 0.00000 -0.00053 -0.00053 0.47047 D11 -3.06381 0.00001 0.00000 0.00094 0.00094 -3.06287 D12 -1.21680 0.00000 0.00000 0.00029 0.00029 -1.21651 D13 -1.47298 0.00000 0.00000 -0.00035 -0.00035 -1.47333 D14 1.27540 0.00001 0.00000 0.00112 0.00112 1.27651 D15 3.12241 0.00000 0.00000 0.00046 0.00046 3.12287 D16 2.70708 0.00000 0.00000 -0.00033 -0.00033 2.70675 D17 -0.82773 0.00001 0.00000 0.00114 0.00114 -0.82659 D18 1.01929 0.00000 0.00000 0.00048 0.00048 1.01977 D19 0.31191 0.00001 0.00000 0.00021 0.00021 0.31211 D20 -2.95632 0.00000 0.00000 -0.00014 -0.00014 -2.95647 D21 3.05540 0.00000 0.00000 -0.00079 -0.00079 3.05462 D22 -0.21283 0.00000 0.00000 -0.00114 -0.00114 -0.21396 D23 -1.31076 0.00000 0.00000 -0.00051 -0.00051 -1.31127 D24 1.70420 -0.00001 0.00000 -0.00086 -0.00086 1.70334 D25 -0.66322 0.00002 0.00000 0.00046 0.00046 -0.66276 D26 1.24846 0.00001 0.00000 0.00030 0.00030 1.24876 D27 -2.93472 0.00001 0.00000 0.00004 0.00004 -2.93468 D28 1.20457 0.00001 0.00000 0.00041 0.00041 1.20498 D29 3.11626 0.00000 0.00000 0.00025 0.00025 3.11650 D30 -1.06692 0.00000 0.00000 -0.00002 -0.00002 -1.06694 D31 -2.84232 0.00001 0.00000 0.00036 0.00036 -2.84196 D32 -0.93064 0.00000 0.00000 0.00020 0.00020 -0.93044 D33 1.16936 0.00000 0.00000 -0.00006 -0.00006 1.16930 D34 0.00084 -0.00001 0.00000 -0.00062 -0.00062 0.00021 D35 3.01439 -0.00001 0.00000 -0.00030 -0.00030 3.01409 D36 -3.01369 0.00000 0.00000 -0.00027 -0.00027 -3.01396 D37 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00008 D38 -0.31316 0.00000 0.00000 0.00073 0.00073 -0.31243 D39 -3.05347 0.00000 0.00000 -0.00077 -0.00077 -3.05423 D40 1.31239 -0.00001 0.00000 -0.00040 -0.00040 1.31199 D41 2.95605 0.00000 0.00000 0.00039 0.00039 2.95645 D42 0.21574 0.00000 0.00000 -0.00110 -0.00110 0.21464 D43 -1.70159 -0.00001 0.00000 -0.00074 -0.00074 -1.70232 D44 0.66011 0.00001 0.00000 0.00043 0.00043 0.66054 D45 2.93216 0.00002 0.00000 0.00037 0.00037 2.93253 D46 -1.25135 0.00001 0.00000 0.00048 0.00048 -1.25087 D47 -1.20762 0.00002 0.00000 0.00040 0.00040 -1.20721 D48 1.06444 0.00002 0.00000 0.00035 0.00035 1.06479 D49 -3.11907 0.00002 0.00000 0.00045 0.00045 -3.11862 D50 2.83955 0.00001 0.00000 0.00037 0.00037 2.83992 D51 -1.17158 0.00001 0.00000 0.00031 0.00031 -1.17127 D52 0.92809 0.00001 0.00000 0.00042 0.00042 0.92851 D53 0.00148 -0.00001 0.00000 -0.00041 -0.00041 0.00107 D54 -1.84606 -0.00001 0.00000 0.00127 0.00127 -1.84479 D55 1.78445 -0.00001 0.00000 -0.00084 -0.00084 1.78361 D56 -1.78201 0.00000 0.00000 -0.00009 -0.00009 -1.78210 D57 2.65363 0.00001 0.00000 0.00159 0.00159 2.65523 D58 0.00096 0.00000 0.00000 -0.00051 -0.00051 0.00045 D59 1.84501 0.00000 0.00000 0.00107 0.00107 1.84608 D60 -0.00253 0.00001 0.00000 0.00275 0.00275 0.00022 D61 -2.65521 0.00000 0.00000 0.00065 0.00065 -2.65456 D62 -1.78444 -0.00001 0.00000 -0.00012 -0.00012 -1.78456 D63 1.34192 -0.00002 0.00000 -0.00042 -0.00042 1.34150 D64 0.04951 -0.00001 0.00000 0.00048 0.00048 0.04999 D65 -3.10732 -0.00001 0.00000 0.00018 0.00018 -3.10713 D66 2.75478 -0.00001 0.00000 -0.00047 -0.00047 2.75431 D67 -0.40205 -0.00001 0.00000 -0.00077 -0.00077 -0.40282 D68 -1.34151 0.00001 0.00000 -0.00007 -0.00007 -1.34157 D69 1.78466 -0.00001 0.00000 -0.00048 -0.00049 1.78417 D70 3.10588 0.00002 0.00000 0.00081 0.00081 3.10668 D71 -0.05114 0.00001 0.00000 0.00039 0.00039 -0.05075 D72 0.40380 0.00001 0.00000 -0.00114 -0.00114 0.40267 D73 -2.75321 0.00000 0.00000 -0.00156 -0.00156 -2.75477 D74 0.08336 -0.00001 0.00000 -0.00008 -0.00008 0.08328 D75 -3.07206 -0.00002 0.00000 -0.00045 -0.00045 -3.07251 D76 -0.08277 0.00001 0.00000 -0.00024 -0.00024 -0.08301 D77 3.07246 0.00001 0.00000 0.00004 0.00004 3.07250 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002441 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-2.456609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007531 0.029583 0.005573 2 6 0 -0.002109 0.018069 1.504430 3 6 0 1.332980 0.029921 1.902110 4 6 0 2.121494 0.452027 0.831864 5 6 0 1.298697 0.714757 -0.261289 6 1 0 1.642336 0.983634 -1.249772 7 1 0 3.179192 0.664545 0.879226 8 1 0 1.682946 -0.136492 2.910056 9 1 0 -0.827779 -0.338733 2.103103 10 1 0 0.105104 -1.011537 -0.322307 11 1 0 -0.888306 0.429954 -0.485397 12 6 0 -0.283196 2.216264 1.565938 13 6 0 0.500750 2.634561 0.504301 14 1 0 1.459126 3.120017 0.545758 15 6 0 -0.411226 2.935221 -0.621510 16 8 0 -0.177218 3.350824 -1.709950 17 8 0 -1.702213 2.625926 -0.223330 18 6 0 -1.690744 2.251777 1.111403 19 8 0 -2.694414 2.006521 1.698456 20 1 0 -0.069812 2.304420 2.615971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498911 0.000000 3 C 2.322461 1.393110 0.000000 4 C 2.322491 2.269440 1.394760 0.000000 5 C 1.498970 2.301138 2.269465 1.393200 0.000000 6 H 2.282141 3.349947 3.307511 2.201228 1.080500 7 H 3.364766 3.305978 2.203982 1.079876 2.199899 8 H 3.364717 2.199793 1.079873 2.203988 3.306011 9 H 2.282126 1.080485 2.201178 3.307501 3.349940 10 H 1.097325 2.099656 2.745969 2.745899 2.099638 11 H 1.084948 2.216846 3.285473 3.285508 2.216827 12 C 2.700426 2.216946 2.739550 3.071471 2.845289 13 C 2.700554 2.845902 3.070933 2.738168 2.215513 14 H 3.463187 3.560385 3.377025 2.763830 2.542112 15 C 2.999823 3.632736 4.225125 3.833174 2.825607 16 O 3.741985 4.633590 5.133817 4.488643 3.350491 17 O 3.108913 3.560396 4.524282 4.523273 3.558014 18 C 2.999035 2.827615 3.834680 4.224974 3.630905 19 O 3.740786 3.352624 4.490916 5.134239 4.631867 20 H 3.463083 2.543129 2.766003 3.378790 3.560685 6 7 8 9 10 6 H 0.000000 7 H 2.645066 0.000000 8 H 4.308191 2.646636 0.000000 9 H 4.369428 4.308162 2.644961 0.000000 10 H 2.684024 3.701750 3.701819 2.684316 0.000000 11 H 2.700923 4.296716 4.296662 2.700903 1.758226 12 C 3.627020 3.855844 3.347810 2.667045 3.759647 13 C 2.665624 3.345980 3.855384 3.627898 3.759501 14 H 2.796716 3.016482 4.030491 4.429245 4.433582 15 C 2.901814 4.505472 5.127665 4.279698 3.991618 16 O 3.020948 5.018507 6.079971 5.345600 4.586442 17 O 3.864805 5.375012 5.376650 3.868608 4.062921 18 C 4.277004 5.127328 4.507857 2.904983 3.991217 19 O 5.342823 6.080402 5.022127 3.024613 4.585789 20 H 4.429436 4.032555 3.019387 2.797107 4.433920 11 12 13 14 15 11 H 0.000000 12 C 2.786581 0.000000 13 C 2.787341 1.384420 0.000000 14 H 3.716202 2.212064 1.075114 0.000000 15 C 2.553918 2.306127 1.479712 2.212438 0.000000 16 O 3.246021 3.468415 2.423960 2.796268 1.188354 17 O 2.356569 2.320110 2.320036 3.290848 1.385950 18 C 2.552003 1.479545 2.306023 3.315943 2.259923 19 O 3.242962 2.423948 3.468359 4.452020 3.384919 20 H 3.715110 1.075116 2.212168 2.699747 3.315986 16 17 18 19 20 16 O 0.000000 17 O 2.249694 0.000000 18 C 3.385070 1.386229 0.000000 19 O 4.445296 2.249753 1.188333 0.000000 20 H 4.451976 3.290855 2.212221 2.796268 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 0.999327 0.001278 1.322237 2 6 0 1.404973 1.150960 0.450218 3 6 0 2.445685 0.696397 -0.356656 4 6 0 2.444527 -0.698362 -0.355817 5 6 0 1.402802 -1.150177 0.451449 6 1 0 1.209226 -2.184009 0.698835 7 1 0 3.065243 -1.325185 -0.978662 8 1 0 3.067481 1.321450 -0.980197 9 1 0 1.212950 2.185416 0.696137 10 1 0 1.676203 0.001047 2.185928 11 1 0 -0.015352 0.002384 1.706346 12 6 0 -0.220674 0.692297 -0.985661 13 6 0 -0.220296 -0.692123 -0.985295 14 1 0 0.149466 -1.349805 -1.751193 15 6 0 -1.358560 -1.129961 -0.147321 16 8 0 -1.752261 -2.222751 0.103668 17 8 0 -1.963481 -0.000152 0.380373 18 6 0 -1.358662 1.129962 -0.147516 19 8 0 -1.752815 2.222545 0.103564 20 1 0 0.148509 1.349941 -1.751874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5191169 1.0017049 0.7295475 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.4425472078 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.43D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000006 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -573.360482503 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016097 0.000019894 -0.000033183 2 6 -0.000021454 0.000001809 -0.000019937 3 6 0.000011859 -0.000020284 -0.000008554 4 6 -0.000030243 -0.000027151 -0.000005670 5 6 0.000016096 -0.000045052 -0.000002885 6 1 -0.000017058 0.000018295 0.000001912 7 1 -0.000006154 -0.000042378 -0.000021046 8 1 -0.000005316 -0.000039046 -0.000020070 9 1 -0.000019682 0.000022439 -0.000010190 10 1 -0.000031332 0.000007769 -0.000023930 11 1 -0.000006462 0.000005913 0.000002348 12 6 0.000001932 -0.000004536 0.000032047 13 6 -0.000024749 0.000023362 -0.000032427 14 1 0.000011896 0.000002499 0.000005900 15 6 0.000099274 -0.000021481 0.000033419 16 8 0.000011628 0.000026583 -0.000006625 17 8 -0.000031788 0.000080743 0.000071835 18 6 0.000026469 0.000015456 -0.000007261 19 8 -0.000003657 -0.000001681 0.000036435 20 1 0.000034838 -0.000023154 0.000007881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099274 RMS 0.000028100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050211 RMS 0.000009806 Search for a saddle point. Step number 20 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01685 0.00396 0.00661 0.01446 0.01737 Eigenvalues --- 0.02053 0.02083 0.02101 0.02756 0.03271 Eigenvalues --- 0.03566 0.03928 0.04143 0.04506 0.04948 Eigenvalues --- 0.05621 0.05985 0.06421 0.06777 0.06876 Eigenvalues --- 0.07047 0.07554 0.08024 0.08953 0.10268 Eigenvalues --- 0.10471 0.13248 0.13719 0.15696 0.15843 Eigenvalues --- 0.16447 0.21796 0.24904 0.25196 0.26535 Eigenvalues --- 0.27975 0.32156 0.33083 0.33498 0.34904 Eigenvalues --- 0.35408 0.35429 0.35442 0.35530 0.35816 Eigenvalues --- 0.35966 0.35980 0.38497 0.41106 0.43492 Eigenvalues --- 0.44114 0.45397 1.04051 1.04166 Eigenvectors required to have negative eigenvalues: R7 R13 D57 D73 D72 1 -0.55201 -0.54516 -0.21389 0.15593 0.15410 D61 D1 D10 D67 D54 1 0.13698 -0.12813 0.12475 -0.11201 -0.10301 RFO step: Lambda0=2.791220005D-09 Lambda=-2.84558540D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049828 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83253 0.00001 0.00000 0.00006 0.00006 2.83259 R2 2.83264 0.00000 0.00000 -0.00006 -0.00006 2.83258 R3 2.07364 0.00000 0.00000 0.00000 0.00000 2.07365 R4 2.05026 -0.00002 0.00000 -0.00004 -0.00004 2.05021 R5 2.63260 0.00001 0.00000 0.00010 0.00010 2.63270 R6 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R7 4.18942 -0.00001 0.00000 -0.00165 -0.00165 4.18777 R8 2.63571 -0.00002 0.00000 -0.00007 -0.00007 2.63564 R9 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R10 2.63277 -0.00001 0.00000 -0.00004 -0.00004 2.63273 R11 2.04067 0.00000 0.00000 -0.00001 -0.00001 2.04066 R12 2.04185 -0.00001 0.00000 -0.00003 -0.00003 2.04182 R13 4.18671 0.00002 0.00000 0.00106 0.00106 4.18777 R14 2.61617 0.00002 0.00000 0.00005 0.00005 2.61623 R15 2.79594 -0.00001 0.00000 0.00005 0.00005 2.79599 R16 2.03167 0.00000 0.00000 0.00000 0.00000 2.03167 R17 2.03167 0.00000 0.00000 -0.00001 -0.00001 2.03166 R18 2.79625 -0.00004 0.00000 -0.00015 -0.00015 2.79610 R19 2.24566 0.00002 0.00000 0.00002 0.00002 2.24569 R20 2.61907 0.00005 0.00000 0.00016 0.00016 2.61923 R21 2.61959 -0.00001 0.00000 -0.00011 -0.00011 2.61948 R22 2.24562 0.00003 0.00000 0.00003 0.00003 2.24565 A1 1.75014 -0.00001 0.00000 -0.00005 -0.00005 1.75009 A2 1.86620 0.00001 0.00000 -0.00001 -0.00001 1.86620 A3 2.04686 0.00000 0.00000 -0.00002 -0.00002 2.04684 A4 1.86611 0.00000 0.00000 0.00013 0.00013 1.86624 A5 2.04675 0.00001 0.00000 -0.00001 -0.00001 2.04674 A6 1.87364 -0.00001 0.00000 -0.00003 -0.00003 1.87361 A7 1.86382 0.00000 0.00000 -0.00006 -0.00006 1.86377 A8 2.15775 0.00000 0.00000 -0.00008 -0.00008 2.15767 A9 1.59047 0.00001 0.00000 0.00055 0.00055 1.59102 A10 2.18582 0.00000 0.00000 -0.00010 -0.00010 2.18573 A11 1.67615 0.00000 0.00000 0.00002 0.00002 1.67616 A12 1.78766 -0.00001 0.00000 0.00003 0.00003 1.78770 A13 1.90215 0.00000 0.00000 -0.00003 -0.00003 1.90212 A14 2.18428 0.00000 0.00000 0.00002 0.00002 2.18430 A15 2.18909 0.00000 0.00000 0.00000 0.00000 2.18909 A16 1.90209 0.00001 0.00000 0.00001 0.00001 1.90210 A17 2.18908 0.00000 0.00000 0.00002 0.00002 2.18909 A18 2.18432 0.00000 0.00000 -0.00002 -0.00002 2.18430 A19 1.86372 0.00000 0.00000 0.00004 0.00004 1.86376 A20 2.15767 0.00000 0.00000 0.00009 0.00009 2.15776 A21 1.59151 0.00000 0.00000 -0.00035 -0.00035 1.59116 A22 2.18574 0.00000 0.00000 0.00006 0.00006 2.18581 A23 1.67597 0.00000 0.00000 -0.00001 -0.00001 1.67596 A24 1.78753 -0.00001 0.00000 -0.00012 -0.00012 1.78741 A25 1.77881 0.00000 0.00000 0.00029 0.00029 1.77911 A26 1.70712 0.00000 0.00000 -0.00011 -0.00011 1.70701 A27 1.65413 0.00000 0.00000 0.00028 0.00028 1.65441 A28 1.87116 0.00000 0.00000 -0.00001 -0.00001 1.87115 A29 2.22912 0.00000 0.00000 -0.00012 -0.00012 2.22899 A30 2.07933 0.00000 0.00000 -0.00011 -0.00011 2.07922 A31 1.77943 -0.00001 0.00000 -0.00030 -0.00030 1.77912 A32 1.65443 0.00000 0.00000 -0.00017 -0.00017 1.65426 A33 1.70634 0.00001 0.00000 0.00012 0.00012 1.70647 A34 2.22893 0.00000 0.00000 0.00013 0.00013 2.22905 A35 1.87112 0.00001 0.00000 0.00006 0.00006 1.87119 A36 2.07944 -0.00001 0.00000 -0.00001 -0.00001 2.07943 A37 2.27386 0.00001 0.00000 0.00009 0.00009 2.27395 A38 1.88616 -0.00001 0.00000 -0.00003 -0.00003 1.88613 A39 2.12306 0.00000 0.00000 -0.00005 -0.00005 2.12300 A40 1.90620 0.00001 0.00000 0.00008 0.00008 1.90628 A41 1.88615 -0.00001 0.00000 -0.00002 -0.00002 1.88612 A42 2.27415 -0.00001 0.00000 -0.00008 -0.00008 2.27407 A43 2.12278 0.00001 0.00000 0.00010 0.00010 2.12289 D1 -0.47036 0.00000 0.00000 -0.00018 -0.00018 -0.47055 D2 3.06229 -0.00001 0.00000 0.00041 0.00041 3.06270 D3 1.21649 0.00000 0.00000 0.00000 0.00000 1.21649 D4 1.47337 0.00000 0.00000 -0.00006 -0.00006 1.47330 D5 -1.27716 0.00000 0.00000 0.00053 0.00053 -1.27663 D6 -3.12297 0.00000 0.00000 0.00012 0.00012 -3.12285 D7 -2.70657 -0.00001 0.00000 -0.00012 -0.00012 -2.70669 D8 0.82608 -0.00001 0.00000 0.00047 0.00047 0.82656 D9 -1.01972 0.00000 0.00000 0.00007 0.00007 -1.01966 D10 0.47047 0.00000 0.00000 0.00011 0.00011 0.47058 D11 -3.06287 0.00001 0.00000 0.00059 0.00059 -3.06228 D12 -1.21651 0.00000 0.00000 0.00023 0.00023 -1.21629 D13 -1.47333 0.00000 0.00000 0.00010 0.00010 -1.47323 D14 1.27651 0.00000 0.00000 0.00058 0.00058 1.27710 D15 3.12287 0.00000 0.00000 0.00021 0.00021 3.12309 D16 2.70675 0.00000 0.00000 0.00004 0.00004 2.70680 D17 -0.82659 0.00001 0.00000 0.00053 0.00053 -0.82606 D18 1.01977 0.00000 0.00000 0.00016 0.00016 1.01993 D19 0.31211 0.00000 0.00000 0.00021 0.00021 0.31233 D20 -2.95647 0.00000 0.00000 0.00008 0.00008 -2.95638 D21 3.05462 0.00001 0.00000 -0.00039 -0.00039 3.05423 D22 -0.21396 0.00001 0.00000 -0.00052 -0.00052 -0.21448 D23 -1.31127 -0.00001 0.00000 -0.00036 -0.00036 -1.31163 D24 1.70334 -0.00001 0.00000 -0.00050 -0.00050 1.70284 D25 -0.66276 0.00001 0.00000 0.00068 0.00068 -0.66208 D26 1.24876 0.00001 0.00000 0.00071 0.00071 1.24947 D27 -2.93468 0.00001 0.00000 0.00063 0.00063 -2.93405 D28 1.20498 0.00001 0.00000 0.00069 0.00069 1.20567 D29 3.11650 0.00001 0.00000 0.00072 0.00072 3.11722 D30 -1.06694 0.00001 0.00000 0.00064 0.00064 -1.06630 D31 -2.84196 0.00000 0.00000 0.00061 0.00061 -2.84136 D32 -0.93044 0.00001 0.00000 0.00063 0.00063 -0.92981 D33 1.16930 0.00000 0.00000 0.00056 0.00056 1.16986 D34 0.00021 0.00000 0.00000 -0.00015 -0.00015 0.00006 D35 3.01409 0.00000 0.00000 -0.00006 -0.00006 3.01403 D36 -3.01396 0.00000 0.00000 -0.00002 -0.00002 -3.01398 D37 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D38 -0.31243 0.00000 0.00000 0.00001 0.00001 -0.31242 D39 -3.05423 -0.00001 0.00000 -0.00049 -0.00049 -3.05473 D40 1.31199 0.00000 0.00000 -0.00036 -0.00036 1.31163 D41 2.95645 0.00000 0.00000 -0.00009 -0.00009 2.95636 D42 0.21464 -0.00001 0.00000 -0.00059 -0.00059 0.21405 D43 -1.70232 0.00000 0.00000 -0.00045 -0.00045 -1.70278 D44 0.66054 0.00001 0.00000 0.00067 0.00067 0.66121 D45 2.93253 0.00001 0.00000 0.00066 0.00066 2.93319 D46 -1.25087 0.00000 0.00000 0.00064 0.00064 -1.25024 D47 -1.20721 0.00001 0.00000 0.00067 0.00067 -1.20654 D48 1.06479 0.00000 0.00000 0.00066 0.00066 1.06545 D49 -3.11862 0.00000 0.00000 0.00064 0.00064 -3.11798 D50 2.83992 0.00001 0.00000 0.00064 0.00064 2.84056 D51 -1.17127 0.00000 0.00000 0.00063 0.00063 -1.17063 D52 0.92851 0.00000 0.00000 0.00061 0.00061 0.92912 D53 0.00107 -0.00001 0.00000 -0.00065 -0.00065 0.00042 D54 -1.84479 0.00000 0.00000 -0.00021 -0.00021 -1.84500 D55 1.78361 0.00000 0.00000 -0.00060 -0.00060 1.78301 D56 -1.78210 -0.00001 0.00000 -0.00063 -0.00063 -1.78273 D57 2.65523 0.00000 0.00000 -0.00020 -0.00020 2.65503 D58 0.00045 0.00000 0.00000 -0.00059 -0.00059 -0.00015 D59 1.84608 -0.00001 0.00000 -0.00007 -0.00007 1.84601 D60 0.00022 -0.00001 0.00000 0.00036 0.00036 0.00058 D61 -2.65456 -0.00001 0.00000 -0.00003 -0.00003 -2.65460 D62 -1.78456 -0.00001 0.00000 -0.00029 -0.00029 -1.78485 D63 1.34150 -0.00001 0.00000 -0.00021 -0.00021 1.34128 D64 0.04999 -0.00001 0.00000 -0.00001 -0.00001 0.04998 D65 -3.10713 -0.00001 0.00000 0.00006 0.00006 -3.10707 D66 2.75431 -0.00001 0.00000 -0.00052 -0.00052 2.75379 D67 -0.40282 0.00000 0.00000 -0.00045 -0.00045 -0.40327 D68 -1.34157 0.00000 0.00000 0.00036 0.00036 -1.34121 D69 1.78417 0.00001 0.00000 0.00075 0.00075 1.78492 D70 3.10668 0.00000 0.00000 0.00062 0.00062 3.10731 D71 -0.05075 0.00002 0.00000 0.00101 0.00101 -0.04974 D72 0.40267 0.00000 0.00000 0.00023 0.00023 0.40289 D73 -2.75477 0.00001 0.00000 0.00061 0.00061 -2.75416 D74 0.08328 -0.00002 0.00000 -0.00102 -0.00102 0.08225 D75 -3.07251 -0.00001 0.00000 -0.00067 -0.00067 -3.07319 D76 -0.08301 0.00002 0.00000 0.00066 0.00066 -0.08235 D77 3.07250 0.00002 0.00000 0.00060 0.00060 3.07310 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001768 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-1.408836D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4989 -DE/DX = 0.0 ! ! R2 R(1,5) 1.499 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0849 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0805 -DE/DX = 0.0 ! ! R7 R(2,12) 2.2169 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3948 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0799 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0799 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0805 -DE/DX = 0.0 ! ! R13 R(5,13) 2.2155 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3844 -DE/DX = 0.0 ! ! R15 R(12,18) 1.4795 -DE/DX = 0.0 ! ! R16 R(12,20) 1.0751 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0751 -DE/DX = 0.0 ! ! R18 R(13,15) 1.4797 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1884 -DE/DX = 0.0 ! ! R20 R(15,17) 1.386 -DE/DX = 0.0001 ! ! R21 R(17,18) 1.3862 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1883 -DE/DX = 0.0 ! ! A1 A(2,1,5) 100.2756 -DE/DX = 0.0 ! ! A2 A(2,1,10) 106.9256 -DE/DX = 0.0 ! ! A3 A(2,1,11) 117.2764 -DE/DX = 0.0 ! ! A4 A(5,1,10) 106.9203 -DE/DX = 0.0 ! ! A5 A(5,1,11) 117.27 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.3516 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.7893 -DE/DX = 0.0 ! ! A8 A(1,2,9) 123.6302 -DE/DX = 0.0 ! ! A9 A(1,2,12) 91.127 -DE/DX = 0.0 ! ! A10 A(3,2,9) 125.2385 -DE/DX = 0.0 ! ! A11 A(3,2,12) 96.0361 -DE/DX = 0.0 ! ! A12 A(9,2,12) 102.4255 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9853 -DE/DX = 0.0 ! ! A14 A(2,3,8) 125.1501 -DE/DX = 0.0 ! ! A15 A(4,3,8) 125.4257 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9819 -DE/DX = 0.0 ! ! A17 A(3,4,7) 125.4248 -DE/DX = 0.0 ! ! A18 A(5,4,7) 125.1524 -DE/DX = 0.0 ! ! A19 A(1,5,4) 106.7834 -DE/DX = 0.0 ! ! A20 A(1,5,6) 123.6252 -DE/DX = 0.0 ! ! A21 A(1,5,13) 91.1869 -DE/DX = 0.0 ! ! A22 A(4,5,6) 125.2338 -DE/DX = 0.0 ! ! A23 A(4,5,13) 96.0259 -DE/DX = 0.0 ! ! A24 A(6,5,13) 102.4181 -DE/DX = 0.0 ! ! A25 A(2,12,13) 101.9184 -DE/DX = 0.0 ! ! A26 A(2,12,18) 97.8105 -DE/DX = 0.0 ! ! A27 A(2,12,20) 94.7746 -DE/DX = 0.0 ! ! A28 A(13,12,18) 107.2097 -DE/DX = 0.0 ! ! A29 A(13,12,20) 127.7191 -DE/DX = 0.0 ! ! A30 A(18,12,20) 119.1367 -DE/DX = 0.0 ! ! A31 A(5,13,12) 101.9536 -DE/DX = 0.0 ! ! A32 A(5,13,14) 94.792 -DE/DX = 0.0 ! ! A33 A(5,13,15) 97.7663 -DE/DX = 0.0 ! ! A34 A(12,13,14) 127.7081 -DE/DX = 0.0 ! ! A35 A(12,13,15) 107.2075 -DE/DX = 0.0 ! ! A36 A(14,13,15) 119.1429 -DE/DX = 0.0 ! ! A37 A(13,15,16) 130.2827 -DE/DX = 0.0 ! ! A38 A(13,15,17) 108.0689 -DE/DX = 0.0 ! ! A39 A(16,15,17) 121.6423 -DE/DX = 0.0 ! ! A40 A(15,17,18) 109.2173 -DE/DX = 0.0 ! ! A41 A(12,18,17) 108.0682 -DE/DX = 0.0 ! ! A42 A(12,18,19) 130.2994 -DE/DX = 0.0 ! ! A43 A(17,18,19) 121.6265 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -26.9498 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 175.4565 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) 69.6996 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 84.4176 -DE/DX = 0.0 ! ! D5 D(10,1,2,9) -73.176 -DE/DX = 0.0 ! ! D6 D(10,1,2,12) -178.933 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -155.0752 -DE/DX = 0.0 ! ! D8 D(11,1,2,9) 47.3311 -DE/DX = 0.0 ! ! D9 D(11,1,2,12) -58.4259 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 26.9558 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -175.4897 -DE/DX = 0.0 ! ! D12 D(2,1,5,13) -69.7009 -DE/DX = 0.0 ! ! D13 D(10,1,5,4) -84.4157 -DE/DX = 0.0 ! ! D14 D(10,1,5,6) 73.1388 -DE/DX = 0.0 ! ! D15 D(10,1,5,13) 178.9275 -DE/DX = 0.0 ! ! D16 D(11,1,5,4) 155.0854 -DE/DX = 0.0 ! ! D17 D(11,1,5,6) -47.3601 -DE/DX = 0.0 ! ! D18 D(11,1,5,13) 58.4287 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 17.8827 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -169.393 -DE/DX = 0.0 ! ! D21 D(9,2,3,4) 175.0166 -DE/DX = 0.0 ! ! D22 D(9,2,3,8) -12.2592 -DE/DX = 0.0 ! ! D23 D(12,2,3,4) -75.1302 -DE/DX = 0.0 ! ! D24 D(12,2,3,8) 97.594 -DE/DX = 0.0 ! ! D25 D(1,2,12,13) -37.9734 -DE/DX = 0.0 ! ! D26 D(1,2,12,18) 71.5488 -DE/DX = 0.0 ! ! D27 D(1,2,12,20) -168.1449 -DE/DX = 0.0 ! ! D28 D(3,2,12,13) 69.0402 -DE/DX = 0.0 ! ! D29 D(3,2,12,18) 178.5624 -DE/DX = 0.0 ! ! D30 D(3,2,12,20) -61.1312 -DE/DX = 0.0 ! ! D31 D(9,2,12,13) -162.8324 -DE/DX = 0.0 ! ! D32 D(9,2,12,18) -53.3102 -DE/DX = 0.0 ! ! D33 D(9,2,12,20) 66.9961 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.0123 -DE/DX = 0.0 ! ! D35 D(2,3,4,7) 172.6947 -DE/DX = 0.0 ! ! D36 D(8,3,4,5) -172.687 -DE/DX = 0.0 ! ! D37 D(8,3,4,7) -0.0046 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -17.9009 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) -174.9947 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) 75.1712 -DE/DX = 0.0 ! ! D41 D(7,4,5,1) 169.3919 -DE/DX = 0.0 ! ! D42 D(7,4,5,6) 12.2981 -DE/DX = 0.0 ! ! D43 D(7,4,5,13) -97.5359 -DE/DX = 0.0 ! ! D44 D(1,5,13,12) 37.846 -DE/DX = 0.0 ! ! D45 D(1,5,13,14) 168.0219 -DE/DX = 0.0 ! ! D46 D(1,5,13,15) -71.6697 -DE/DX = 0.0 ! ! D47 D(4,5,13,12) -69.1682 -DE/DX = 0.0 ! ! D48 D(4,5,13,14) 61.0077 -DE/DX = 0.0 ! ! D49 D(4,5,13,15) -178.6838 -DE/DX = 0.0 ! ! D50 D(6,5,13,12) 162.7154 -DE/DX = 0.0 ! ! D51 D(6,5,13,14) -67.1087 -DE/DX = 0.0 ! ! D52 D(6,5,13,15) 53.1997 -DE/DX = 0.0 ! ! D53 D(2,12,13,5) 0.0613 -DE/DX = 0.0 ! ! D54 D(2,12,13,14) -105.6988 -DE/DX = 0.0 ! ! D55 D(2,12,13,15) 102.1934 -DE/DX = 0.0 ! ! D56 D(18,12,13,5) -102.1066 -DE/DX = 0.0 ! ! D57 D(18,12,13,14) 152.1333 -DE/DX = 0.0 ! ! D58 D(18,12,13,15) 0.0255 -DE/DX = 0.0 ! ! D59 D(20,12,13,5) 105.7726 -DE/DX = 0.0 ! ! D60 D(20,12,13,14) 0.0125 -DE/DX = 0.0 ! ! D61 D(20,12,13,15) -152.0954 -DE/DX = 0.0 ! ! D62 D(2,12,18,17) -102.2478 -DE/DX = 0.0 ! ! D63 D(2,12,18,19) 76.8622 -DE/DX = 0.0 ! ! D64 D(13,12,18,17) 2.8644 -DE/DX = 0.0 ! ! D65 D(13,12,18,19) -178.0257 -DE/DX = 0.0 ! ! D66 D(20,12,18,17) 157.8103 -DE/DX = 0.0 ! ! D67 D(20,12,18,19) -23.0797 -DE/DX = 0.0 ! ! D68 D(5,13,15,16) -76.8665 -DE/DX = 0.0 ! ! D69 D(5,13,15,17) 102.2257 -DE/DX = 0.0 ! ! D70 D(12,13,15,16) 177.9999 -DE/DX = 0.0 ! ! D71 D(12,13,15,17) -2.9079 -DE/DX = 0.0 ! ! D72 D(14,13,15,16) 23.0711 -DE/DX = 0.0 ! ! D73 D(14,13,15,17) -157.8367 -DE/DX = 0.0 ! ! D74 D(13,15,17,18) 4.7715 -DE/DX = 0.0 ! ! D75 D(16,15,17,18) -176.042 -DE/DX = 0.0 ! ! D76 D(15,17,18,12) -4.7559 -DE/DX = 0.0 ! ! D77 D(15,17,18,19) 176.0413 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007531 0.029583 0.005573 2 6 0 -0.002109 0.018069 1.504430 3 6 0 1.332980 0.029921 1.902110 4 6 0 2.121494 0.452027 0.831864 5 6 0 1.298697 0.714757 -0.261289 6 1 0 1.642336 0.983634 -1.249772 7 1 0 3.179192 0.664545 0.879226 8 1 0 1.682946 -0.136492 2.910056 9 1 0 -0.827779 -0.338733 2.103103 10 1 0 0.105104 -1.011537 -0.322307 11 1 0 -0.888306 0.429954 -0.485397 12 6 0 -0.283196 2.216264 1.565938 13 6 0 0.500750 2.634561 0.504301 14 1 0 1.459126 3.120017 0.545758 15 6 0 -0.411226 2.935221 -0.621510 16 8 0 -0.177218 3.350824 -1.709950 17 8 0 -1.702213 2.625926 -0.223330 18 6 0 -1.690744 2.251777 1.111403 19 8 0 -2.694414 2.006521 1.698456 20 1 0 -0.069812 2.304420 2.615971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498911 0.000000 3 C 2.322461 1.393110 0.000000 4 C 2.322491 2.269440 1.394760 0.000000 5 C 1.498970 2.301138 2.269465 1.393200 0.000000 6 H 2.282141 3.349947 3.307511 2.201228 1.080500 7 H 3.364766 3.305978 2.203982 1.079876 2.199899 8 H 3.364717 2.199793 1.079873 2.203988 3.306011 9 H 2.282126 1.080485 2.201178 3.307501 3.349940 10 H 1.097325 2.099656 2.745969 2.745899 2.099638 11 H 1.084948 2.216846 3.285473 3.285508 2.216827 12 C 2.700426 2.216946 2.739550 3.071471 2.845289 13 C 2.700554 2.845902 3.070933 2.738168 2.215513 14 H 3.463187 3.560385 3.377025 2.763830 2.542112 15 C 2.999823 3.632736 4.225125 3.833174 2.825607 16 O 3.741985 4.633590 5.133817 4.488643 3.350491 17 O 3.108913 3.560396 4.524282 4.523273 3.558014 18 C 2.999035 2.827615 3.834680 4.224974 3.630905 19 O 3.740786 3.352624 4.490916 5.134239 4.631867 20 H 3.463083 2.543129 2.766003 3.378790 3.560685 6 7 8 9 10 6 H 0.000000 7 H 2.645066 0.000000 8 H 4.308191 2.646636 0.000000 9 H 4.369428 4.308162 2.644961 0.000000 10 H 2.684024 3.701750 3.701819 2.684316 0.000000 11 H 2.700923 4.296716 4.296662 2.700903 1.758226 12 C 3.627020 3.855844 3.347810 2.667045 3.759647 13 C 2.665624 3.345980 3.855384 3.627898 3.759501 14 H 2.796716 3.016482 4.030491 4.429245 4.433582 15 C 2.901814 4.505472 5.127665 4.279698 3.991618 16 O 3.020948 5.018507 6.079971 5.345600 4.586442 17 O 3.864805 5.375012 5.376650 3.868608 4.062921 18 C 4.277004 5.127328 4.507857 2.904983 3.991217 19 O 5.342823 6.080402 5.022127 3.024613 4.585789 20 H 4.429436 4.032555 3.019387 2.797107 4.433920 11 12 13 14 15 11 H 0.000000 12 C 2.786581 0.000000 13 C 2.787341 1.384420 0.000000 14 H 3.716202 2.212064 1.075114 0.000000 15 C 2.553918 2.306127 1.479712 2.212438 0.000000 16 O 3.246021 3.468415 2.423960 2.796268 1.188354 17 O 2.356569 2.320110 2.320036 3.290848 1.385950 18 C 2.552003 1.479545 2.306023 3.315943 2.259923 19 O 3.242962 2.423948 3.468359 4.452020 3.384919 20 H 3.715110 1.075116 2.212168 2.699747 3.315986 16 17 18 19 20 16 O 0.000000 17 O 2.249694 0.000000 18 C 3.385070 1.386229 0.000000 19 O 4.445296 2.249753 1.188333 0.000000 20 H 4.451976 3.290855 2.212221 2.796268 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 0.999327 0.001278 1.322237 2 6 0 1.404973 1.150960 0.450218 3 6 0 2.445685 0.696397 -0.356656 4 6 0 2.444527 -0.698362 -0.355817 5 6 0 1.402802 -1.150177 0.451449 6 1 0 1.209226 -2.184009 0.698835 7 1 0 3.065243 -1.325185 -0.978662 8 1 0 3.067481 1.321450 -0.980197 9 1 0 1.212950 2.185416 0.696137 10 1 0 1.676203 0.001047 2.185928 11 1 0 -0.015352 0.002384 1.706346 12 6 0 -0.220674 0.692297 -0.985661 13 6 0 -0.220296 -0.692123 -0.985295 14 1 0 0.149466 -1.349805 -1.751193 15 6 0 -1.358560 -1.129961 -0.147321 16 8 0 -1.752261 -2.222751 0.103668 17 8 0 -1.963481 -0.000152 0.380373 18 6 0 -1.358662 1.129962 -0.147516 19 8 0 -1.752815 2.222545 0.103564 20 1 0 0.148509 1.349941 -1.751874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5191169 1.0017049 0.7295475 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68892 -19.63263 -19.63260 -10.68962 -10.68960 Alpha occ. eigenvalues -- -10.59001 -10.58998 -10.58333 -10.58250 -10.57048 Alpha occ. eigenvalues -- -10.56956 -10.56878 -1.27015 -1.20127 -1.15784 Alpha occ. eigenvalues -- -1.01340 -0.92894 -0.83773 -0.83684 -0.78351 Alpha occ. eigenvalues -- -0.71510 -0.67744 -0.66162 -0.64012 -0.62906 Alpha occ. eigenvalues -- -0.60306 -0.58442 -0.55385 -0.53256 -0.52586 Alpha occ. eigenvalues -- -0.51206 -0.49203 -0.48830 -0.48102 -0.47225 Alpha occ. eigenvalues -- -0.46736 -0.44969 -0.42283 -0.39833 -0.38653 Alpha occ. eigenvalues -- -0.36065 -0.32609 -0.31888 Alpha virt. eigenvalues -- -0.04538 -0.01966 0.05603 0.05774 0.07761 Alpha virt. eigenvalues -- 0.08864 0.08946 0.10478 0.11020 0.11445 Alpha virt. eigenvalues -- 0.11557 0.12410 0.15045 0.18642 0.19829 Alpha virt. eigenvalues -- 0.20008 0.21185 0.21677 0.22149 0.22904 Alpha virt. eigenvalues -- 0.27854 0.28429 0.28804 0.29644 0.29704 Alpha virt. eigenvalues -- 0.30777 0.33636 0.34224 0.35376 0.35782 Alpha virt. eigenvalues -- 0.35886 0.37890 0.39123 0.40534 0.40692 Alpha virt. eigenvalues -- 0.41076 0.42500 0.43288 0.43704 0.44832 Alpha virt. eigenvalues -- 0.44988 0.46000 0.46931 0.47494 0.47598 Alpha virt. eigenvalues -- 0.49173 0.49323 0.49616 0.51008 0.52658 Alpha virt. eigenvalues -- 0.52873 0.54281 0.54425 0.55758 0.57115 Alpha virt. eigenvalues -- 0.58169 0.58476 0.61012 0.62143 0.62331 Alpha virt. eigenvalues -- 0.64308 0.64849 0.66786 0.69490 0.69754 Alpha virt. eigenvalues -- 0.70222 0.70966 0.72028 0.72718 0.76167 Alpha virt. eigenvalues -- 0.77713 0.78893 0.79164 0.82291 0.83699 Alpha virt. eigenvalues -- 0.84525 0.84962 0.87550 0.87894 0.90379 Alpha virt. eigenvalues -- 0.92196 0.93166 0.93342 0.95486 0.96628 Alpha virt. eigenvalues -- 0.97161 0.98718 1.01733 1.01950 1.02798 Alpha virt. eigenvalues -- 1.03469 1.05520 1.06216 1.07493 1.08426 Alpha virt. eigenvalues -- 1.09803 1.10162 1.11001 1.11281 1.12892 Alpha virt. eigenvalues -- 1.13128 1.14271 1.15839 1.16812 1.17828 Alpha virt. eigenvalues -- 1.18816 1.19341 1.21468 1.21629 1.23177 Alpha virt. eigenvalues -- 1.24867 1.24897 1.27187 1.28186 1.28598 Alpha virt. eigenvalues -- 1.29111 1.31528 1.32444 1.33769 1.34479 Alpha virt. eigenvalues -- 1.36531 1.36659 1.37972 1.38890 1.39185 Alpha virt. eigenvalues -- 1.42654 1.43546 1.45049 1.46067 1.46443 Alpha virt. eigenvalues -- 1.50666 1.51381 1.54407 1.55476 1.56352 Alpha virt. eigenvalues -- 1.57016 1.59766 1.61039 1.62387 1.63594 Alpha virt. eigenvalues -- 1.68966 1.69184 1.69740 1.72074 1.73370 Alpha virt. eigenvalues -- 1.73886 1.76922 1.78518 1.80247 1.83255 Alpha virt. eigenvalues -- 1.87087 1.88194 1.95050 1.96127 2.02849 Alpha virt. eigenvalues -- 2.05065 2.06867 2.09317 2.11341 2.11627 Alpha virt. eigenvalues -- 2.15709 2.16968 2.18968 2.19981 2.20681 Alpha virt. eigenvalues -- 2.22753 2.24632 2.26222 2.26352 2.28843 Alpha virt. eigenvalues -- 2.31588 2.33189 2.34885 2.37009 2.37703 Alpha virt. eigenvalues -- 2.39299 2.41623 2.44973 2.45184 2.46153 Alpha virt. eigenvalues -- 2.48118 2.49188 2.52765 2.53398 2.53603 Alpha virt. eigenvalues -- 2.55723 2.55747 2.58210 2.60237 2.60783 Alpha virt. eigenvalues -- 2.62396 2.62464 2.65428 2.66975 2.67583 Alpha virt. eigenvalues -- 2.69371 2.70944 2.73018 2.74501 2.74987 Alpha virt. eigenvalues -- 2.75756 2.78200 2.79969 2.80865 2.81569 Alpha virt. eigenvalues -- 2.83899 2.85674 2.86716 2.86991 2.88533 Alpha virt. eigenvalues -- 2.89990 2.90722 2.93219 2.93506 2.94135 Alpha virt. eigenvalues -- 2.94366 2.95773 2.97897 2.98491 3.00627 Alpha virt. eigenvalues -- 3.01241 3.01814 3.04016 3.05507 3.06480 Alpha virt. eigenvalues -- 3.06596 3.07464 3.09094 3.09677 3.10149 Alpha virt. eigenvalues -- 3.12008 3.12814 3.14048 3.15426 3.15531 Alpha virt. eigenvalues -- 3.17002 3.18286 3.19703 3.21315 3.21924 Alpha virt. eigenvalues -- 3.22308 3.24374 3.25227 3.26044 3.27970 Alpha virt. eigenvalues -- 3.28421 3.30083 3.31329 3.32216 3.33931 Alpha virt. eigenvalues -- 3.34699 3.35857 3.36964 3.37291 3.38632 Alpha virt. eigenvalues -- 3.39047 3.41165 3.41609 3.43683 3.44428 Alpha virt. eigenvalues -- 3.45093 3.46917 3.48049 3.48451 3.49120 Alpha virt. eigenvalues -- 3.52661 3.53544 3.54969 3.57278 3.57319 Alpha virt. eigenvalues -- 3.59040 3.61324 3.63183 3.63546 3.64748 Alpha virt. eigenvalues -- 3.65996 3.66441 3.66793 3.67200 3.74379 Alpha virt. eigenvalues -- 3.74423 3.76154 3.77166 3.78681 3.80413 Alpha virt. eigenvalues -- 3.80662 3.81855 3.84799 3.85323 3.86929 Alpha virt. eigenvalues -- 3.88146 3.88742 3.90319 3.93044 3.93654 Alpha virt. eigenvalues -- 3.94818 3.96447 3.96679 3.99779 4.00737 Alpha virt. eigenvalues -- 4.01921 4.02120 4.02473 4.06189 4.07095 Alpha virt. eigenvalues -- 4.10151 4.11328 4.11804 4.12705 4.13548 Alpha virt. eigenvalues -- 4.14391 4.15917 4.16846 4.18653 4.20990 Alpha virt. eigenvalues -- 4.21083 4.22668 4.22733 4.25896 4.27313 Alpha virt. eigenvalues -- 4.28632 4.29333 4.29898 4.31725 4.34597 Alpha virt. eigenvalues -- 4.35210 4.36054 4.37262 4.39877 4.40643 Alpha virt. eigenvalues -- 4.46368 4.46490 4.47270 4.50816 4.52565 Alpha virt. eigenvalues -- 4.53267 4.57917 4.57989 4.59316 4.62259 Alpha virt. eigenvalues -- 4.64541 4.67250 4.67459 4.72731 4.75149 Alpha virt. eigenvalues -- 4.77270 4.78816 4.81691 4.83065 4.90844 Alpha virt. eigenvalues -- 4.92461 4.94496 4.95335 5.00332 5.01651 Alpha virt. eigenvalues -- 5.02504 5.04254 5.06772 5.09481 5.10358 Alpha virt. eigenvalues -- 5.13641 5.15074 5.15374 5.18017 5.18658 Alpha virt. eigenvalues -- 5.20006 5.20149 5.22932 5.28989 5.29543 Alpha virt. eigenvalues -- 5.34313 5.35807 5.37262 5.42636 5.43152 Alpha virt. eigenvalues -- 5.44234 5.49028 5.54019 5.55120 5.60799 Alpha virt. eigenvalues -- 5.61937 5.64990 5.70841 5.71502 5.73296 Alpha virt. eigenvalues -- 5.75649 5.79467 5.84038 5.87899 5.97565 Alpha virt. eigenvalues -- 5.97903 6.01895 6.06341 6.10278 6.23577 Alpha virt. eigenvalues -- 6.24833 6.27634 6.29122 6.33124 6.37850 Alpha virt. eigenvalues -- 6.37883 6.42654 6.44114 6.58407 6.69450 Alpha virt. eigenvalues -- 6.71692 6.76768 6.82123 6.83001 6.87092 Alpha virt. eigenvalues -- 6.94956 7.03491 7.04032 7.11702 7.19973 Alpha virt. eigenvalues -- 7.28515 7.35861 9.19186 10.34881 10.39776 Alpha virt. eigenvalues -- 11.38522 11.61264 12.08871 12.83784 13.26818 Alpha virt. eigenvalues -- 13.43790 13.49916 13.85193 14.30235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114456 0.324121 -0.075028 -0.075081 0.324198 -0.030334 2 C 0.324121 5.223951 0.438016 -0.084417 -0.140925 0.007479 3 C -0.075028 0.438016 5.100798 0.489573 -0.084497 0.004340 4 C -0.075081 -0.084417 0.489573 5.101130 0.437938 -0.034348 5 C 0.324198 -0.140925 -0.084497 0.437938 5.224246 0.392368 6 H -0.030334 0.007479 0.004340 -0.034348 0.392368 0.476545 7 H 0.005621 0.006783 -0.042565 0.416662 -0.041328 -0.002428 8 H 0.005621 -0.041345 0.416660 -0.042568 0.006789 -0.000150 9 H -0.030361 0.392434 -0.034363 0.004341 0.007483 -0.000147 10 H 0.387769 -0.027007 -0.004045 -0.004048 -0.027004 -0.001237 11 H 0.425016 -0.032698 0.006712 0.006717 -0.032673 -0.000962 12 C -0.018964 0.100515 -0.016927 -0.036535 -0.039352 0.002803 13 C -0.019101 -0.039188 -0.036472 -0.017000 0.100676 -0.020341 14 H 0.001732 0.001591 0.000923 -0.007388 -0.012068 0.000879 15 C -0.003896 0.003177 0.002207 -0.001772 -0.002672 0.002853 16 O -0.001676 0.000141 0.000013 0.000067 -0.003551 0.005984 17 O -0.001558 -0.001840 -0.000345 -0.000345 -0.001857 0.000336 18 C -0.003942 -0.002583 -0.001769 0.002215 0.003183 -0.000127 19 O -0.001688 -0.003514 0.000069 0.000013 0.000144 0.000008 20 H 0.001722 -0.011995 -0.007366 0.000929 0.001591 -0.000132 7 8 9 10 11 12 1 C 0.005621 0.005621 -0.030361 0.387769 0.425016 -0.018964 2 C 0.006783 -0.041345 0.392434 -0.027007 -0.032698 0.100515 3 C -0.042565 0.416660 -0.034363 -0.004045 0.006712 -0.016927 4 C 0.416662 -0.042568 0.004341 -0.004048 0.006717 -0.036535 5 C -0.041328 0.006789 0.007483 -0.027004 -0.032673 -0.039352 6 H -0.002428 -0.000150 -0.000147 -0.001237 -0.000962 0.002803 7 H 0.506207 -0.002483 -0.000150 -0.000345 -0.000133 0.000085 8 H -0.002483 0.506313 -0.002431 -0.000346 -0.000133 0.000139 9 H -0.000150 -0.002431 0.476636 -0.001232 -0.000962 -0.020280 10 H -0.000345 -0.000346 -0.001232 0.503736 -0.023576 0.005986 11 H -0.000133 -0.000133 -0.000962 -0.023576 0.474493 -0.010637 12 C 0.000085 0.000139 -0.020280 0.005986 -0.010637 5.875961 13 C 0.000132 0.000081 0.002796 0.005983 -0.010576 0.079885 14 H 0.000601 -0.000029 -0.000132 -0.000038 -0.000148 -0.019397 15 C -0.000016 0.000026 -0.000127 -0.000286 0.002390 -0.040026 16 O 0.000007 0.000001 0.000008 -0.000106 0.000085 0.009297 17 O 0.000003 0.000003 0.000336 0.000103 0.005795 -0.124571 18 C 0.000026 -0.000017 0.002844 -0.000287 0.002411 0.239899 19 O 0.000001 0.000007 0.005942 -0.000106 0.000089 -0.099701 20 H -0.000029 0.000597 0.000872 -0.000037 -0.000148 0.355641 13 14 15 16 17 18 1 C -0.019101 0.001732 -0.003896 -0.001676 -0.001558 -0.003942 2 C -0.039188 0.001591 0.003177 0.000141 -0.001840 -0.002583 3 C -0.036472 0.000923 0.002207 0.000013 -0.000345 -0.001769 4 C -0.017000 -0.007388 -0.001772 0.000067 -0.000345 0.002215 5 C 0.100676 -0.012068 -0.002672 -0.003551 -0.001857 0.003183 6 H -0.020341 0.000879 0.002853 0.005984 0.000336 -0.000127 7 H 0.000132 0.000601 -0.000016 0.000007 0.000003 0.000026 8 H 0.000081 -0.000029 0.000026 0.000001 0.000003 -0.000017 9 H 0.002796 -0.000132 -0.000127 0.000008 0.000336 0.002844 10 H 0.005983 -0.000038 -0.000286 -0.000106 0.000103 -0.000287 11 H -0.010576 -0.000148 0.002390 0.000085 0.005795 0.002411 12 C 0.079885 -0.019397 -0.040026 0.009297 -0.124571 0.239899 13 C 5.876007 0.355613 0.239790 -0.099746 -0.124615 -0.040056 14 H 0.355613 0.475621 -0.012848 -0.000056 0.002756 0.003903 15 C 0.239790 -0.012848 4.369010 0.789209 0.363840 -0.036066 16 O -0.099746 -0.000056 0.789209 7.687287 -0.089170 0.000684 17 O -0.124615 0.002756 0.363840 -0.089170 7.882020 0.363520 18 C -0.040056 0.003903 -0.036066 0.000684 0.363520 4.369291 19 O 0.009288 -0.000070 0.000684 -0.000071 -0.089158 0.789179 20 H -0.019415 -0.002573 0.003899 -0.000070 0.002758 -0.012873 19 20 1 C -0.001688 0.001722 2 C -0.003514 -0.011995 3 C 0.000069 -0.007366 4 C 0.000013 0.000929 5 C 0.000144 0.001591 6 H 0.000008 -0.000132 7 H 0.000001 -0.000029 8 H 0.000007 0.000597 9 H 0.005942 0.000872 10 H -0.000106 -0.000037 11 H 0.000089 -0.000148 12 C -0.099701 0.355641 13 C 0.009288 -0.019415 14 H -0.000070 -0.002573 15 C 0.000684 0.003899 16 O -0.000071 -0.000070 17 O -0.089158 0.002758 18 C 0.789179 -0.012873 19 O 7.687218 -0.000057 20 H -0.000057 0.475559 Mulliken charges: 1 1 C -0.328629 2 C -0.112698 3 C -0.155933 4 C -0.156083 5 C -0.112689 6 H 0.196610 7 H 0.153350 8 H 0.153264 9 H 0.196493 10 H 0.186124 11 H 0.188937 12 C -0.243824 13 C -0.243743 14 H 0.211128 15 C 0.320625 16 O -0.298339 17 O -0.188010 18 C 0.320566 19 O -0.298277 20 H 0.211127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046433 2 C 0.083795 3 C -0.002669 4 C -0.002733 5 C 0.083921 12 C -0.032697 13 C -0.032615 15 C 0.320625 16 O -0.298339 17 O -0.188010 18 C 0.320566 19 O -0.298277 Electronic spatial extent (au): = 1630.5401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5158 Y= 0.0002 Z= -1.4255 Tot= 5.6970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7561 YY= -77.2054 ZZ= -63.9927 XY= -0.0003 XZ= 0.9341 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7713 YY= -5.2207 ZZ= 7.9920 XY= -0.0003 XZ= 0.9341 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0996 YYY= 0.0095 ZZZ= 3.1588 XYY= 26.7878 XXY= -0.0016 XXZ= -13.1185 XZZ= -1.7313 YZZ= 0.0016 YYZ= -3.7864 XYZ= 0.0052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1168.3088 YYYY= -749.7309 ZZZZ= -266.5041 XXXY= 0.0093 XXXZ= -23.5394 YYYX= -0.0046 YYYZ= 0.0040 ZZZX= -3.3869 ZZZY= -0.0029 XXYY= -339.3547 XXZZ= -227.5586 YYZZ= -150.7266 XXYZ= 0.0122 YYXZ= -2.2436 ZZXY= -0.0010 N-N= 7.064425472078D+02 E-N=-2.750714297577D+03 KE= 5.701946239081D+02 B after Tr= -0.041167 0.031208 -0.012235 Rot= 0.999985 -0.002300 -0.001422 0.004669 Ang= -0.62 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,4,B6,5,A5,6,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,3,A7,4,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 C,2,B11,3,A10,4,D9,0 C,12,B12,2,A11,3,D10,0 H,13,B13,12,A12,2,D11,0 C,13,B14,12,A13,14,D12,0 O,15,B15,13,A14,12,D13,0 O,15,B16,13,A15,12,D14,0 C,12,B17,13,A16,14,D15,0 O,18,B18,12,A17,13,D16,0 H,12,B19,13,A18,14,D17,0 Variables: B1=1.49891123 B2=1.39310965 B3=1.39475963 B4=1.39319959 B5=1.0805005 B6=1.07987575 B7=1.07987298 B8=1.08048528 B9=1.0973253 B10=1.0849484 B11=2.21694617 B12=1.38441989 B13=1.07511407 B14=1.47971184 B15=1.18835448 B16=1.38595026 B17=1.47954535 B18=1.18833315 B19=1.07511605 A1=106.78928027 A2=108.98527574 A3=108.9818816 A4=125.23380883 A5=125.15235321 A6=125.15011779 A7=125.23848067 A8=106.92559675 A9=117.27637622 A10=96.03605549 A11=101.91840661 A12=127.7080624 A13=107.20754586 A14=130.28265715 A15=108.06892143 A16=107.20974621 A17=130.2994069 A18=127.71909867 D1=17.88273195 D2=0.01226755 D3=-174.99471961 D4=12.29811084 D5=-169.39301224 D6=175.01656751 D7=84.41762155 D8=-155.07523347 D9=-75.13024108 D10=69.04019396 D11=-105.69878176 D12=-152.10782584 D13=177.99993501 D14=-2.90785686 D15=152.13333434 D16=-178.02567076 D17=0.01247023 1\1\GINC-COMPUTE-0-10\FTS\RM062X\CC-pVTZ\C9H8O3\ZDANOVSKAIA\28-May-201 6\0\\#N M062X/cc-pVTZ OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\8. Exo TState (C9H8O3)\\0,1\C,0.0088789343,0.028543193,0.013340 6228\C,0.0143005068,0.0170294896,1.5121978267\C,1.3493903187,0.0288810 879,1.9098776266\C,2.1379041184,0.4509869567,0.8396313741\C,1.31510722 01,0.7137171593,-0.2535214949\H,1.6587465053,0.9825944728,-1.242004352 4\H,3.1956017796,0.6635054234,0.8869937563\H,1.6993561543,-0.137532212 5,2.917824143\H,-0.8113692184,-0.3397734269,2.1108710466\H,0.121513893 7,-1.0125767131,-0.3145397287\H,-0.8718960501,0.4289140822,-0.47762945 09\C,-0.2667863784,2.2152235833,1.5737057905\C,0.5171599666,2.63352132 01,0.5120685828\H,1.4755360531,3.1189766578,0.5535253575\C,-0.39481589 65,2.9341812331,-0.6137425742\O,-0.1608083136,3.3497837116,-1.70218246 86\O,-1.6858026381,2.6248858978,-0.2155620334\C,-1.6743342225,2.250737 2668,1.1191705609\O,-2.6780042331,2.005480819,1.7062237588\H,-0.053401 8542,2.3033801919,2.6237391173\\Version=EM64L-G09RevD.01\State=1-A\HF= -573.3604825\RMSD=4.637e-09\RMSF=2.810e-05\Dipole=1.7718448,-1.0371221 ,0.8992868\Quadrupole=-1.6221735,2.2246532,-0.6024797,1.8862562,2.4114 497,3.8007889\PG=C01 [X(C9H8O3)]\\@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 19 hours 8 minutes 0.8 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Sat May 28 13:20:51 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" ---------------------- 8. Exo TState (C9H8O3) ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0075310718,0.0295831316,0.0055728547 C,0,-0.0021094993,0.0180694282,1.5044300586 C,0,1.3329803125,0.0299210266,1.9021098585 C,0,2.1214941122,0.4520268953,0.831863606 C,0,1.298697214,0.7147570979,-0.261289263 H,0,1.6423364991,0.9836344115,-1.2497721205 H,0,3.1791917734,0.664545362,0.8792259883 H,0,1.6829461481,-0.1364922739,2.9100563749 H,0,-0.8277792245,-0.3387334883,2.1031032785 H,0,0.1051038876,-1.0115367745,-0.3223074968 H,0,-0.8883060563,0.4299540208,-0.485397219 C,0,-0.2831963846,2.2162635219,1.5659380224 C,0,0.5007499605,2.6345612588,0.5043008147 H,0,1.4591260469,3.1200165964,0.5457575894 C,0,-0.4112259026,2.9352211717,-0.6215103423 O,0,-0.1772183197,3.3508236502,-1.7099502367 O,0,-1.7022126443,2.6259258364,-0.2233298015 C,0,-1.6907442286,2.2517772055,1.1114027929 O,0,-2.6944142392,2.0065207576,1.6984559908 H,0,-0.0698118603,2.3044201305,2.6159713492 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4989 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.499 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0973 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0849 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0805 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.2169 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3948 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0799 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0805 calculate D2E/DX2 analytically ! ! R13 R(5,13) 2.2155 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3844 calculate D2E/DX2 analytically ! ! R15 R(12,18) 1.4795 calculate D2E/DX2 analytically ! ! R16 R(12,20) 1.0751 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0751 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.4797 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.1884 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.386 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3862 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1883 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 100.2756 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 106.9256 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 117.2764 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 106.9203 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 117.27 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 107.3516 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.7893 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 123.6302 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 91.127 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 125.2385 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 96.0361 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 102.4255 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.9853 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 125.1501 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 125.4257 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 108.9819 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 125.4248 calculate D2E/DX2 analytically ! ! A18 A(5,4,7) 125.1524 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 106.7834 calculate D2E/DX2 analytically ! ! A20 A(1,5,6) 123.6252 calculate D2E/DX2 analytically ! ! A21 A(1,5,13) 91.1869 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 125.2338 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 96.0259 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 102.4181 calculate D2E/DX2 analytically ! ! A25 A(2,12,13) 101.9184 calculate D2E/DX2 analytically ! ! A26 A(2,12,18) 97.8105 calculate D2E/DX2 analytically ! ! A27 A(2,12,20) 94.7746 calculate D2E/DX2 analytically ! ! A28 A(13,12,18) 107.2097 calculate D2E/DX2 analytically ! ! A29 A(13,12,20) 127.7191 calculate D2E/DX2 analytically ! ! A30 A(18,12,20) 119.1367 calculate D2E/DX2 analytically ! ! A31 A(5,13,12) 101.9536 calculate D2E/DX2 analytically ! ! A32 A(5,13,14) 94.792 calculate D2E/DX2 analytically ! ! A33 A(5,13,15) 97.7663 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 127.7081 calculate D2E/DX2 analytically ! ! A35 A(12,13,15) 107.2075 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 119.1429 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 130.2827 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 108.0689 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 121.6423 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 109.2173 calculate D2E/DX2 analytically ! ! A41 A(12,18,17) 108.0682 calculate D2E/DX2 analytically ! ! A42 A(12,18,19) 130.2994 calculate D2E/DX2 analytically ! ! A43 A(17,18,19) 121.6265 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -26.9498 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) 175.4565 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,12) 69.6996 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 84.4176 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,9) -73.176 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,12) -178.933 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -155.0752 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,9) 47.3311 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,12) -58.4259 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 26.9558 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -175.4897 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,13) -69.7009 calculate D2E/DX2 analytically ! ! D13 D(10,1,5,4) -84.4157 calculate D2E/DX2 analytically ! ! D14 D(10,1,5,6) 73.1388 calculate D2E/DX2 analytically ! ! D15 D(10,1,5,13) 178.9275 calculate D2E/DX2 analytically ! ! D16 D(11,1,5,4) 155.0854 calculate D2E/DX2 analytically ! ! D17 D(11,1,5,6) -47.3601 calculate D2E/DX2 analytically ! ! D18 D(11,1,5,13) 58.4287 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 17.8827 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -169.393 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,4) 175.0166 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,8) -12.2592 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,4) -75.1302 calculate D2E/DX2 analytically ! ! D24 D(12,2,3,8) 97.594 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,13) -37.9734 calculate D2E/DX2 analytically ! ! D26 D(1,2,12,18) 71.5488 calculate D2E/DX2 analytically ! ! D27 D(1,2,12,20) -168.1449 calculate D2E/DX2 analytically ! ! D28 D(3,2,12,13) 69.0402 calculate D2E/DX2 analytically ! ! D29 D(3,2,12,18) 178.5624 calculate D2E/DX2 analytically ! ! D30 D(3,2,12,20) -61.1312 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,13) -162.8324 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,18) -53.3102 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,20) 66.9961 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 0.0123 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,7) 172.6947 calculate D2E/DX2 analytically ! ! D36 D(8,3,4,5) -172.687 calculate D2E/DX2 analytically ! ! D37 D(8,3,4,7) -0.0046 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -17.9009 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) -174.9947 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) 75.1712 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,1) 169.3919 calculate D2E/DX2 analytically ! ! D42 D(7,4,5,6) 12.2981 calculate D2E/DX2 analytically ! ! D43 D(7,4,5,13) -97.5359 calculate D2E/DX2 analytically ! ! D44 D(1,5,13,12) 37.846 calculate D2E/DX2 analytically ! ! D45 D(1,5,13,14) 168.0219 calculate D2E/DX2 analytically ! ! D46 D(1,5,13,15) -71.6697 calculate D2E/DX2 analytically ! ! D47 D(4,5,13,12) -69.1682 calculate D2E/DX2 analytically ! ! D48 D(4,5,13,14) 61.0077 calculate D2E/DX2 analytically ! ! D49 D(4,5,13,15) -178.6838 calculate D2E/DX2 analytically ! ! D50 D(6,5,13,12) 162.7154 calculate D2E/DX2 analytically ! ! D51 D(6,5,13,14) -67.1087 calculate D2E/DX2 analytically ! ! D52 D(6,5,13,15) 53.1997 calculate D2E/DX2 analytically ! ! D53 D(2,12,13,5) 0.0613 calculate D2E/DX2 analytically ! ! D54 D(2,12,13,14) -105.6988 calculate D2E/DX2 analytically ! ! D55 D(2,12,13,15) 102.1934 calculate D2E/DX2 analytically ! ! D56 D(18,12,13,5) -102.1066 calculate D2E/DX2 analytically ! ! D57 D(18,12,13,14) 152.1333 calculate D2E/DX2 analytically ! ! D58 D(18,12,13,15) 0.0255 calculate D2E/DX2 analytically ! ! D59 D(20,12,13,5) 105.7726 calculate D2E/DX2 analytically ! ! D60 D(20,12,13,14) 0.0125 calculate D2E/DX2 analytically ! ! D61 D(20,12,13,15) -152.0954 calculate D2E/DX2 analytically ! ! D62 D(2,12,18,17) -102.2478 calculate D2E/DX2 analytically ! ! D63 D(2,12,18,19) 76.8622 calculate D2E/DX2 analytically ! ! D64 D(13,12,18,17) 2.8644 calculate D2E/DX2 analytically ! ! D65 D(13,12,18,19) -178.0257 calculate D2E/DX2 analytically ! ! D66 D(20,12,18,17) 157.8103 calculate D2E/DX2 analytically ! ! D67 D(20,12,18,19) -23.0797 calculate D2E/DX2 analytically ! ! D68 D(5,13,15,16) -76.8665 calculate D2E/DX2 analytically ! ! D69 D(5,13,15,17) 102.2257 calculate D2E/DX2 analytically ! ! D70 D(12,13,15,16) 177.9999 calculate D2E/DX2 analytically ! ! D71 D(12,13,15,17) -2.9079 calculate D2E/DX2 analytically ! ! D72 D(14,13,15,16) 23.0711 calculate D2E/DX2 analytically ! ! D73 D(14,13,15,17) -157.8367 calculate D2E/DX2 analytically ! ! D74 D(13,15,17,18) 4.7715 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,18) -176.042 calculate D2E/DX2 analytically ! ! D76 D(15,17,18,12) -4.7559 calculate D2E/DX2 analytically ! ! D77 D(15,17,18,19) 176.0413 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 -0.007531 0.029583 0.005573 2 6 0 -0.002109 0.018069 1.504430 3 6 0 1.332980 0.029921 1.902110 4 6 0 2.121494 0.452027 0.831864 5 6 0 1.298697 0.714757 -0.261289 6 1 0 1.642336 0.983634 -1.249772 7 1 0 3.179192 0.664545 0.879226 8 1 0 1.682946 -0.136492 2.910056 9 1 0 -0.827779 -0.338733 2.103103 10 1 0 0.105104 -1.011537 -0.322307 11 1 0 -0.888306 0.429954 -0.485397 12 6 0 -0.283196 2.216264 1.565938 13 6 0 0.500750 2.634561 0.504301 14 1 0 1.459126 3.120017 0.545758 15 6 0 -0.411226 2.935221 -0.621510 16 8 0 -0.177218 3.350824 -1.709950 17 8 0 -1.702213 2.625926 -0.223330 18 6 0 -1.690744 2.251777 1.111403 19 8 0 -2.694414 2.006521 1.698456 20 1 0 -0.069812 2.304420 2.615971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498911 0.000000 3 C 2.322461 1.393110 0.000000 4 C 2.322491 2.269440 1.394760 0.000000 5 C 1.498970 2.301138 2.269465 1.393200 0.000000 6 H 2.282141 3.349947 3.307511 2.201228 1.080500 7 H 3.364766 3.305978 2.203982 1.079876 2.199899 8 H 3.364717 2.199793 1.079873 2.203988 3.306011 9 H 2.282126 1.080485 2.201178 3.307501 3.349940 10 H 1.097325 2.099656 2.745969 2.745899 2.099638 11 H 1.084948 2.216846 3.285473 3.285508 2.216827 12 C 2.700426 2.216946 2.739550 3.071471 2.845289 13 C 2.700554 2.845902 3.070933 2.738168 2.215513 14 H 3.463187 3.560385 3.377025 2.763830 2.542112 15 C 2.999823 3.632736 4.225125 3.833174 2.825607 16 O 3.741985 4.633590 5.133817 4.488643 3.350491 17 O 3.108913 3.560396 4.524282 4.523273 3.558014 18 C 2.999035 2.827615 3.834680 4.224974 3.630905 19 O 3.740786 3.352624 4.490916 5.134239 4.631867 20 H 3.463083 2.543129 2.766003 3.378790 3.560685 6 7 8 9 10 6 H 0.000000 7 H 2.645066 0.000000 8 H 4.308191 2.646636 0.000000 9 H 4.369428 4.308162 2.644961 0.000000 10 H 2.684024 3.701750 3.701819 2.684316 0.000000 11 H 2.700923 4.296716 4.296662 2.700903 1.758226 12 C 3.627020 3.855844 3.347810 2.667045 3.759647 13 C 2.665624 3.345980 3.855384 3.627898 3.759501 14 H 2.796716 3.016482 4.030491 4.429245 4.433582 15 C 2.901814 4.505472 5.127665 4.279698 3.991618 16 O 3.020948 5.018507 6.079971 5.345600 4.586442 17 O 3.864805 5.375012 5.376650 3.868608 4.062921 18 C 4.277004 5.127328 4.507857 2.904983 3.991217 19 O 5.342823 6.080402 5.022127 3.024613 4.585789 20 H 4.429436 4.032555 3.019387 2.797107 4.433920 11 12 13 14 15 11 H 0.000000 12 C 2.786581 0.000000 13 C 2.787341 1.384420 0.000000 14 H 3.716202 2.212064 1.075114 0.000000 15 C 2.553918 2.306127 1.479712 2.212438 0.000000 16 O 3.246021 3.468415 2.423960 2.796268 1.188354 17 O 2.356569 2.320110 2.320036 3.290848 1.385950 18 C 2.552003 1.479545 2.306023 3.315943 2.259923 19 O 3.242962 2.423948 3.468359 4.452020 3.384919 20 H 3.715110 1.075116 2.212168 2.699747 3.315986 16 17 18 19 20 16 O 0.000000 17 O 2.249694 0.000000 18 C 3.385070 1.386229 0.000000 19 O 4.445296 2.249753 1.188333 0.000000 20 H 4.451976 3.290855 2.212221 2.796268 0.000000 Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 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 0.999327 0.001278 1.322237 2 6 0 1.404973 1.150960 0.450218 3 6 0 2.445685 0.696397 -0.356656 4 6 0 2.444527 -0.698362 -0.355817 5 6 0 1.402802 -1.150177 0.451449 6 1 0 1.209226 -2.184009 0.698835 7 1 0 3.065243 -1.325185 -0.978662 8 1 0 3.067481 1.321450 -0.980197 9 1 0 1.212950 2.185416 0.696137 10 1 0 1.676203 0.001047 2.185928 11 1 0 -0.015352 0.002384 1.706346 12 6 0 -0.220674 0.692297 -0.985661 13 6 0 -0.220296 -0.692123 -0.985295 14 1 0 0.149466 -1.349805 -1.751193 15 6 0 -1.358560 -1.129961 -0.147321 16 8 0 -1.752261 -2.222751 0.103668 17 8 0 -1.963481 -0.000152 0.380373 18 6 0 -1.358662 1.129962 -0.147516 19 8 0 -1.752815 2.222545 0.103564 20 1 0 0.148509 1.349941 -1.751874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5191169 1.0017049 0.7295475 Standard basis: CC-pVTZ (5D, 7F) There are 540 symmetry adapted cartesian basis functions of A symmetry. There are 472 symmetry adapted basis functions of A symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.4425472078 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 7.43D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567528/Gau-3368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -573.360482503 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.20158749D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 3 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.93D-14 1.59D-09 XBig12= 9.76D+01 6.49D+00. AX will form 32 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. 60 vectors produced by pass 1 Test12= 2.93D-14 1.59D-09 XBig12= 1.31D+01 5.24D-01. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 2 Test12= 2.93D-14 1.59D-09 XBig12= 3.65D-01 1.21D-01. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 3 Test12= 2.93D-14 1.59D-09 XBig12= 5.22D-03 1.46D-02. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 4 Test12= 2.93D-14 1.59D-09 XBig12= 4.64D-05 8.55D-04. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 5 Test12= 2.93D-14 1.59D-09 XBig12= 3.43D-07 7.27D-05. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 60 vectors produced by pass 6 Test12= 2.93D-14 1.59D-09 XBig12= 1.91D-09 4.70D-06. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 13 vectors produced by pass 7 Test12= 2.93D-14 1.59D-09 XBig12= 8.80D-12 3.71D-07. 3 vectors produced by pass 8 Test12= 2.93D-14 1.59D-09 XBig12= 3.88D-14 1.96D-08. 1 vectors produced by pass 9 Test12= 2.93D-14 1.59D-09 XBig12= 4.30D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 440 with 63 vectors. Isotropic polarizability for W= 0.000000 107.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68892 -19.63263 -19.63260 -10.68962 -10.68960 Alpha occ. eigenvalues -- -10.59001 -10.58998 -10.58333 -10.58250 -10.57048 Alpha occ. eigenvalues -- -10.56956 -10.56878 -1.27015 -1.20127 -1.15784 Alpha occ. eigenvalues -- -1.01340 -0.92894 -0.83773 -0.83684 -0.78351 Alpha occ. eigenvalues -- -0.71510 -0.67744 -0.66162 -0.64012 -0.62906 Alpha occ. eigenvalues -- -0.60306 -0.58442 -0.55385 -0.53256 -0.52586 Alpha occ. eigenvalues -- -0.51206 -0.49203 -0.48830 -0.48102 -0.47225 Alpha occ. eigenvalues -- -0.46736 -0.44969 -0.42283 -0.39833 -0.38653 Alpha occ. eigenvalues -- -0.36065 -0.32609 -0.31888 Alpha virt. eigenvalues -- -0.04538 -0.01966 0.05603 0.05774 0.07761 Alpha virt. eigenvalues -- 0.08864 0.08946 0.10478 0.11020 0.11445 Alpha virt. eigenvalues -- 0.11557 0.12410 0.15045 0.18642 0.19829 Alpha virt. eigenvalues -- 0.20008 0.21185 0.21677 0.22149 0.22904 Alpha virt. eigenvalues -- 0.27854 0.28429 0.28804 0.29644 0.29704 Alpha virt. eigenvalues -- 0.30777 0.33636 0.34224 0.35376 0.35782 Alpha virt. eigenvalues -- 0.35886 0.37890 0.39123 0.40534 0.40692 Alpha virt. eigenvalues -- 0.41076 0.42500 0.43288 0.43704 0.44832 Alpha virt. eigenvalues -- 0.44988 0.46000 0.46931 0.47494 0.47598 Alpha virt. eigenvalues -- 0.49173 0.49323 0.49616 0.51008 0.52658 Alpha virt. eigenvalues -- 0.52873 0.54281 0.54425 0.55758 0.57115 Alpha virt. eigenvalues -- 0.58169 0.58476 0.61012 0.62143 0.62331 Alpha virt. eigenvalues -- 0.64308 0.64849 0.66786 0.69490 0.69754 Alpha virt. eigenvalues -- 0.70222 0.70966 0.72028 0.72718 0.76167 Alpha virt. eigenvalues -- 0.77713 0.78893 0.79164 0.82291 0.83699 Alpha virt. eigenvalues -- 0.84525 0.84962 0.87550 0.87894 0.90379 Alpha virt. eigenvalues -- 0.92196 0.93166 0.93342 0.95486 0.96628 Alpha virt. eigenvalues -- 0.97161 0.98718 1.01733 1.01950 1.02798 Alpha virt. eigenvalues -- 1.03469 1.05520 1.06216 1.07493 1.08426 Alpha virt. eigenvalues -- 1.09803 1.10162 1.11001 1.11281 1.12892 Alpha virt. eigenvalues -- 1.13128 1.14271 1.15839 1.16812 1.17828 Alpha virt. eigenvalues -- 1.18816 1.19341 1.21468 1.21629 1.23177 Alpha virt. eigenvalues -- 1.24867 1.24897 1.27187 1.28186 1.28598 Alpha virt. eigenvalues -- 1.29111 1.31528 1.32444 1.33769 1.34479 Alpha virt. eigenvalues -- 1.36531 1.36659 1.37972 1.38890 1.39185 Alpha virt. eigenvalues -- 1.42654 1.43546 1.45049 1.46067 1.46443 Alpha virt. eigenvalues -- 1.50666 1.51381 1.54407 1.55476 1.56352 Alpha virt. eigenvalues -- 1.57016 1.59766 1.61039 1.62387 1.63594 Alpha virt. eigenvalues -- 1.68966 1.69184 1.69740 1.72074 1.73370 Alpha virt. eigenvalues -- 1.73886 1.76922 1.78518 1.80247 1.83255 Alpha virt. eigenvalues -- 1.87087 1.88194 1.95050 1.96127 2.02849 Alpha virt. eigenvalues -- 2.05065 2.06867 2.09317 2.11341 2.11627 Alpha virt. eigenvalues -- 2.15709 2.16968 2.18968 2.19981 2.20681 Alpha virt. eigenvalues -- 2.22753 2.24632 2.26222 2.26352 2.28843 Alpha virt. eigenvalues -- 2.31588 2.33189 2.34885 2.37009 2.37703 Alpha virt. eigenvalues -- 2.39299 2.41623 2.44973 2.45184 2.46153 Alpha virt. eigenvalues -- 2.48118 2.49188 2.52765 2.53398 2.53603 Alpha virt. eigenvalues -- 2.55723 2.55747 2.58210 2.60237 2.60783 Alpha virt. eigenvalues -- 2.62396 2.62464 2.65428 2.66975 2.67583 Alpha virt. eigenvalues -- 2.69371 2.70944 2.73018 2.74501 2.74987 Alpha virt. eigenvalues -- 2.75756 2.78200 2.79969 2.80865 2.81569 Alpha virt. eigenvalues -- 2.83899 2.85674 2.86716 2.86991 2.88533 Alpha virt. eigenvalues -- 2.89990 2.90722 2.93219 2.93506 2.94135 Alpha virt. eigenvalues -- 2.94366 2.95773 2.97897 2.98491 3.00627 Alpha virt. eigenvalues -- 3.01241 3.01814 3.04016 3.05507 3.06480 Alpha virt. eigenvalues -- 3.06596 3.07464 3.09094 3.09677 3.10149 Alpha virt. eigenvalues -- 3.12008 3.12814 3.14048 3.15426 3.15531 Alpha virt. eigenvalues -- 3.17002 3.18286 3.19703 3.21315 3.21924 Alpha virt. eigenvalues -- 3.22308 3.24374 3.25227 3.26044 3.27970 Alpha virt. eigenvalues -- 3.28421 3.30083 3.31329 3.32216 3.33931 Alpha virt. eigenvalues -- 3.34699 3.35857 3.36964 3.37291 3.38632 Alpha virt. eigenvalues -- 3.39047 3.41165 3.41609 3.43683 3.44428 Alpha virt. eigenvalues -- 3.45093 3.46917 3.48049 3.48451 3.49120 Alpha virt. eigenvalues -- 3.52661 3.53544 3.54969 3.57278 3.57319 Alpha virt. eigenvalues -- 3.59040 3.61324 3.63183 3.63546 3.64748 Alpha virt. eigenvalues -- 3.65996 3.66441 3.66793 3.67200 3.74379 Alpha virt. eigenvalues -- 3.74423 3.76154 3.77166 3.78681 3.80413 Alpha virt. eigenvalues -- 3.80662 3.81855 3.84799 3.85323 3.86929 Alpha virt. eigenvalues -- 3.88146 3.88742 3.90319 3.93044 3.93654 Alpha virt. eigenvalues -- 3.94818 3.96447 3.96679 3.99779 4.00737 Alpha virt. eigenvalues -- 4.01921 4.02120 4.02473 4.06189 4.07095 Alpha virt. eigenvalues -- 4.10151 4.11328 4.11804 4.12705 4.13548 Alpha virt. eigenvalues -- 4.14391 4.15917 4.16846 4.18653 4.20990 Alpha virt. eigenvalues -- 4.21083 4.22668 4.22733 4.25896 4.27313 Alpha virt. eigenvalues -- 4.28632 4.29333 4.29898 4.31725 4.34597 Alpha virt. eigenvalues -- 4.35210 4.36054 4.37262 4.39877 4.40643 Alpha virt. eigenvalues -- 4.46368 4.46490 4.47270 4.50816 4.52565 Alpha virt. eigenvalues -- 4.53267 4.57917 4.57989 4.59316 4.62259 Alpha virt. eigenvalues -- 4.64541 4.67250 4.67459 4.72731 4.75149 Alpha virt. eigenvalues -- 4.77270 4.78816 4.81691 4.83065 4.90844 Alpha virt. eigenvalues -- 4.92461 4.94496 4.95335 5.00332 5.01651 Alpha virt. eigenvalues -- 5.02504 5.04254 5.06772 5.09481 5.10358 Alpha virt. eigenvalues -- 5.13641 5.15074 5.15374 5.18017 5.18658 Alpha virt. eigenvalues -- 5.20006 5.20149 5.22932 5.28989 5.29543 Alpha virt. eigenvalues -- 5.34313 5.35807 5.37262 5.42636 5.43152 Alpha virt. eigenvalues -- 5.44234 5.49028 5.54019 5.55120 5.60799 Alpha virt. eigenvalues -- 5.61937 5.64990 5.70841 5.71502 5.73296 Alpha virt. eigenvalues -- 5.75649 5.79467 5.84038 5.87899 5.97565 Alpha virt. eigenvalues -- 5.97903 6.01895 6.06341 6.10278 6.23577 Alpha virt. eigenvalues -- 6.24833 6.27634 6.29122 6.33124 6.37850 Alpha virt. eigenvalues -- 6.37883 6.42654 6.44114 6.58407 6.69450 Alpha virt. eigenvalues -- 6.71692 6.76768 6.82123 6.83001 6.87092 Alpha virt. eigenvalues -- 6.94956 7.03491 7.04032 7.11702 7.19973 Alpha virt. eigenvalues -- 7.28515 7.35861 9.19186 10.34881 10.39776 Alpha virt. eigenvalues -- 11.38522 11.61264 12.08871 12.83784 13.26818 Alpha virt. eigenvalues -- 13.43790 13.49916 13.85193 14.30235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114456 0.324121 -0.075028 -0.075081 0.324198 -0.030334 2 C 0.324121 5.223951 0.438016 -0.084417 -0.140925 0.007479 3 C -0.075028 0.438016 5.100797 0.489572 -0.084497 0.004340 4 C -0.075081 -0.084417 0.489572 5.101130 0.437938 -0.034348 5 C 0.324198 -0.140925 -0.084497 0.437938 5.224246 0.392368 6 H -0.030334 0.007479 0.004340 -0.034348 0.392368 0.476545 7 H 0.005621 0.006783 -0.042565 0.416662 -0.041328 -0.002428 8 H 0.005621 -0.041345 0.416660 -0.042568 0.006789 -0.000150 9 H -0.030361 0.392434 -0.034363 0.004341 0.007483 -0.000147 10 H 0.387769 -0.027007 -0.004045 -0.004048 -0.027004 -0.001237 11 H 0.425016 -0.032698 0.006712 0.006717 -0.032673 -0.000962 12 C -0.018963 0.100515 -0.016927 -0.036535 -0.039352 0.002803 13 C -0.019101 -0.039188 -0.036472 -0.017000 0.100676 -0.020341 14 H 0.001732 0.001591 0.000923 -0.007388 -0.012068 0.000879 15 C -0.003896 0.003177 0.002207 -0.001772 -0.002672 0.002853 16 O -0.001676 0.000141 0.000013 0.000067 -0.003551 0.005984 17 O -0.001558 -0.001840 -0.000345 -0.000345 -0.001857 0.000336 18 C -0.003942 -0.002583 -0.001769 0.002215 0.003183 -0.000127 19 O -0.001688 -0.003514 0.000069 0.000013 0.000144 0.000008 20 H 0.001722 -0.011995 -0.007366 0.000929 0.001591 -0.000132 7 8 9 10 11 12 1 C 0.005621 0.005621 -0.030361 0.387769 0.425016 -0.018963 2 C 0.006783 -0.041345 0.392434 -0.027007 -0.032698 0.100515 3 C -0.042565 0.416660 -0.034363 -0.004045 0.006712 -0.016927 4 C 0.416662 -0.042568 0.004341 -0.004048 0.006717 -0.036535 5 C -0.041328 0.006789 0.007483 -0.027004 -0.032673 -0.039352 6 H -0.002428 -0.000150 -0.000147 -0.001237 -0.000962 0.002803 7 H 0.506207 -0.002483 -0.000150 -0.000345 -0.000133 0.000085 8 H -0.002483 0.506313 -0.002431 -0.000346 -0.000133 0.000139 9 H -0.000150 -0.002431 0.476636 -0.001232 -0.000962 -0.020280 10 H -0.000345 -0.000346 -0.001232 0.503736 -0.023576 0.005986 11 H -0.000133 -0.000133 -0.000962 -0.023576 0.474493 -0.010637 12 C 0.000085 0.000139 -0.020280 0.005986 -0.010637 5.875961 13 C 0.000132 0.000081 0.002796 0.005983 -0.010576 0.079885 14 H 0.000601 -0.000029 -0.000132 -0.000038 -0.000148 -0.019397 15 C -0.000016 0.000026 -0.000127 -0.000286 0.002390 -0.040026 16 O 0.000007 0.000001 0.000008 -0.000106 0.000085 0.009297 17 O 0.000003 0.000003 0.000336 0.000103 0.005795 -0.124571 18 C 0.000026 -0.000017 0.002844 -0.000287 0.002411 0.239899 19 O 0.000001 0.000007 0.005942 -0.000106 0.000089 -0.099701 20 H -0.000029 0.000597 0.000872 -0.000037 -0.000148 0.355641 13 14 15 16 17 18 1 C -0.019101 0.001732 -0.003896 -0.001676 -0.001558 -0.003942 2 C -0.039188 0.001591 0.003177 0.000141 -0.001840 -0.002583 3 C -0.036472 0.000923 0.002207 0.000013 -0.000345 -0.001769 4 C -0.017000 -0.007388 -0.001772 0.000067 -0.000345 0.002215 5 C 0.100676 -0.012068 -0.002672 -0.003551 -0.001857 0.003183 6 H -0.020341 0.000879 0.002853 0.005984 0.000336 -0.000127 7 H 0.000132 0.000601 -0.000016 0.000007 0.000003 0.000026 8 H 0.000081 -0.000029 0.000026 0.000001 0.000003 -0.000017 9 H 0.002796 -0.000132 -0.000127 0.000008 0.000336 0.002844 10 H 0.005983 -0.000038 -0.000286 -0.000106 0.000103 -0.000287 11 H -0.010576 -0.000148 0.002390 0.000085 0.005795 0.002411 12 C 0.079885 -0.019397 -0.040026 0.009297 -0.124571 0.239899 13 C 5.876007 0.355613 0.239790 -0.099746 -0.124615 -0.040056 14 H 0.355613 0.475621 -0.012848 -0.000056 0.002756 0.003903 15 C 0.239790 -0.012848 4.369010 0.789209 0.363840 -0.036066 16 O -0.099746 -0.000056 0.789209 7.687288 -0.089170 0.000684 17 O -0.124615 0.002756 0.363840 -0.089170 7.882020 0.363519 18 C -0.040056 0.003903 -0.036066 0.000684 0.363519 4.369292 19 O 0.009288 -0.000070 0.000684 -0.000071 -0.089158 0.789179 20 H -0.019415 -0.002573 0.003899 -0.000070 0.002758 -0.012873 19 20 1 C -0.001688 0.001722 2 C -0.003514 -0.011995 3 C 0.000069 -0.007366 4 C 0.000013 0.000929 5 C 0.000144 0.001591 6 H 0.000008 -0.000132 7 H 0.000001 -0.000029 8 H 0.000007 0.000597 9 H 0.005942 0.000872 10 H -0.000106 -0.000037 11 H 0.000089 -0.000148 12 C -0.099701 0.355641 13 C 0.009288 -0.019415 14 H -0.000070 -0.002573 15 C 0.000684 0.003899 16 O -0.000071 -0.000070 17 O -0.089158 0.002758 18 C 0.789179 -0.012873 19 O 7.687217 -0.000057 20 H -0.000057 0.475559 Mulliken charges: 1 1 C -0.328629 2 C -0.112698 3 C -0.155933 4 C -0.156083 5 C -0.112689 6 H 0.196610 7 H 0.153350 8 H 0.153264 9 H 0.196493 10 H 0.186124 11 H 0.188937 12 C -0.243824 13 C -0.243743 14 H 0.211128 15 C 0.320625 16 O -0.298339 17 O -0.188010 18 C 0.320566 19 O -0.298276 20 H 0.211127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046433 2 C 0.083795 3 C -0.002669 4 C -0.002733 5 C 0.083921 12 C -0.032697 13 C -0.032615 15 C 0.320625 16 O -0.298339 17 O -0.188010 18 C 0.320566 19 O -0.298276 APT charges: 1 1 C -0.081270 2 C 0.023823 3 C -0.081523 4 C -0.081181 5 C 0.023163 6 H 0.055107 7 H 0.074637 8 H 0.074590 9 H 0.055021 10 H 0.047712 11 H 0.059682 12 C -0.164011 13 C -0.162822 14 H 0.045598 15 C 1.211223 16 O -0.767356 17 O -0.822278 18 C 1.211633 19 O -0.767472 20 H 0.045723 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026124 2 C 0.078844 3 C -0.006933 4 C -0.006544 5 C 0.078270 12 C -0.118287 13 C -0.117224 15 C 1.211223 16 O -0.767356 17 O -0.822278 18 C 1.211633 19 O -0.767472 Electronic spatial extent (au): = 1630.5401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5158 Y= 0.0002 Z= -1.4255 Tot= 5.6970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7560 YY= -77.2054 ZZ= -63.9927 XY= -0.0003 XZ= 0.9341 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7713 YY= -5.2207 ZZ= 7.9920 XY= -0.0003 XZ= 0.9341 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0997 YYY= 0.0095 ZZZ= 3.1587 XYY= 26.7878 XXY= -0.0016 XXZ= -13.1185 XZZ= -1.7313 YZZ= 0.0016 YYZ= -3.7864 XYZ= 0.0052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1168.3087 YYYY= -749.7308 ZZZZ= -266.5041 XXXY= 0.0092 XXXZ= -23.5394 YYYX= -0.0047 YYYZ= 0.0040 ZZZX= -3.3868 ZZZY= -0.0029 XXYY= -339.3546 XXZZ= -227.5586 YYZZ= -150.7266 XXYZ= 0.0122 YYXZ= -2.2436 ZZXY= -0.0010 N-N= 7.064425472078D+02 E-N=-2.750714296118D+03 KE= 5.701946217472D+02 Exact polarizability: 125.019 -0.016 115.312 -0.403 -0.003 82.400 Approx polarizability: 164.261 -0.038 170.742 1.204 -0.007 114.721 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 --- -440.0621 -25.4793 -0.0005 0.0003 0.0007 3.1979 Low frequencies --- 19.7682 87.4614 122.4667 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.4085429 17.6864731 8.6337201 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 -- -440.0620 87.1699 122.3442 Red. masses -- 9.7424 4.9406 5.1685 Frc consts -- 1.1116 0.0221 0.0456 IR Inten -- 3.6034 0.7455 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.24 0.00 0.00 -0.08 0.00 2 6 0.34 0.05 0.25 0.02 0.09 -0.19 -0.20 -0.01 0.00 3 6 -0.02 0.07 0.04 0.02 -0.06 -0.11 -0.11 0.17 0.01 4 6 -0.02 -0.07 0.04 -0.02 -0.06 0.11 0.11 0.17 -0.01 5 6 0.34 -0.05 0.25 -0.02 0.09 0.19 0.20 -0.01 0.00 6 1 0.14 -0.04 0.12 -0.06 0.14 0.34 0.36 -0.04 -0.02 7 1 -0.08 -0.04 -0.05 -0.03 -0.18 0.21 0.22 0.28 -0.01 8 1 -0.08 0.04 -0.05 0.03 -0.18 -0.21 -0.22 0.28 0.02 9 1 0.15 0.04 0.12 0.06 0.14 -0.34 -0.36 -0.04 0.01 10 1 -0.17 0.00 0.17 0.00 0.37 0.00 0.00 0.05 0.00 11 1 -0.03 0.00 -0.16 0.00 0.31 0.00 0.00 -0.26 0.00 12 6 -0.31 -0.09 -0.32 -0.01 -0.02 0.00 0.03 -0.14 -0.03 13 6 -0.31 0.09 -0.32 0.01 -0.02 0.00 -0.03 -0.14 0.03 14 1 0.10 -0.06 0.03 0.08 -0.02 0.03 -0.04 -0.19 0.06 15 6 -0.05 0.02 -0.03 -0.03 -0.05 -0.08 -0.08 -0.03 0.01 16 8 0.02 0.00 0.02 -0.10 -0.05 -0.21 -0.23 0.02 -0.01 17 8 -0.01 0.00 0.04 0.00 -0.06 0.00 0.00 0.04 0.00 18 6 -0.05 -0.02 -0.03 0.03 -0.05 0.08 0.09 -0.03 -0.01 19 8 0.02 0.00 0.02 0.10 -0.05 0.21 0.24 0.02 0.02 20 1 0.10 0.06 0.03 -0.08 -0.02 -0.03 0.04 -0.18 -0.06 4 5 6 A A A Frequencies -- 141.5810 207.3450 216.0275 Red. masses -- 8.8773 11.8859 5.5844 Frc consts -- 0.1048 0.3011 0.1535 IR Inten -- 6.8995 0.3979 1.7217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.00 -0.07 0.16 0.00 -0.03 0.00 0.10 0.00 2 6 -0.19 0.00 -0.04 0.16 0.00 -0.03 0.23 0.14 0.19 3 6 -0.10 0.00 0.07 0.16 0.00 -0.04 0.12 0.09 0.10 4 6 -0.10 0.00 0.07 0.16 0.00 -0.04 -0.12 0.09 -0.10 5 6 -0.19 0.00 -0.04 0.16 0.00 -0.03 -0.23 0.14 -0.19 6 1 -0.24 0.00 -0.07 0.17 0.00 -0.02 -0.24 0.13 -0.20 7 1 -0.04 0.00 0.13 0.16 0.00 -0.03 -0.22 0.08 -0.18 8 1 -0.04 0.00 0.13 0.17 0.00 -0.03 0.22 0.08 0.18 9 1 -0.23 0.00 -0.07 0.17 0.00 -0.02 0.24 0.13 0.20 10 1 -0.31 0.00 -0.03 0.12 0.00 0.01 0.00 -0.21 0.00 11 1 -0.28 0.00 -0.12 0.13 0.00 -0.09 0.00 0.27 0.00 12 6 -0.03 0.00 -0.19 0.01 0.00 0.15 -0.07 -0.12 -0.11 13 6 -0.03 0.00 -0.19 0.01 0.00 0.15 0.07 -0.12 0.11 14 1 -0.02 -0.02 -0.16 0.06 0.00 0.17 -0.03 -0.16 0.10 15 6 0.09 -0.01 -0.03 -0.14 -0.01 -0.02 -0.04 -0.06 0.06 16 8 0.31 -0.02 0.25 0.02 -0.01 0.20 -0.12 -0.05 -0.01 17 8 0.01 0.00 -0.14 -0.51 0.00 -0.48 0.00 -0.05 0.00 18 6 0.09 0.01 -0.03 -0.14 0.00 -0.02 0.04 -0.06 -0.06 19 8 0.30 0.02 0.25 0.02 0.01 0.20 0.12 -0.05 0.01 20 1 -0.02 0.02 -0.16 0.06 0.00 0.17 0.03 -0.16 -0.10 7 8 9 A A A Frequencies -- 272.2577 422.1654 449.9751 Red. masses -- 3.7209 11.6799 5.9970 Frc consts -- 0.1625 1.2265 0.7154 IR Inten -- 1.5364 10.3416 1.0129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.17 -0.03 0.00 -0.06 0.00 0.08 0.00 2 6 0.01 0.00 -0.13 -0.01 0.00 -0.05 0.02 0.07 -0.01 3 6 0.22 0.00 0.13 0.05 0.00 0.02 0.08 0.04 0.06 4 6 0.22 0.00 0.13 0.05 -0.01 0.02 -0.08 0.04 -0.06 5 6 0.01 0.00 -0.13 -0.01 0.00 -0.05 -0.02 0.07 0.01 6 1 -0.01 0.00 -0.14 -0.03 0.00 -0.07 -0.08 0.07 -0.01 7 1 0.42 0.00 0.32 0.12 0.00 0.09 -0.16 0.02 -0.12 8 1 0.42 0.00 0.32 0.12 0.00 0.09 0.16 0.02 0.12 9 1 -0.01 0.00 -0.14 -0.03 0.00 -0.07 0.08 0.07 0.01 10 1 -0.18 0.00 -0.11 -0.06 0.00 -0.04 0.00 0.05 0.00 11 1 -0.12 0.00 -0.25 -0.04 0.00 -0.09 0.00 0.08 0.00 12 6 -0.06 0.00 -0.04 -0.16 -0.03 0.15 0.23 0.03 0.28 13 6 -0.06 0.00 -0.04 -0.16 0.03 0.15 -0.23 0.03 -0.28 14 1 -0.11 0.01 -0.08 -0.25 -0.02 0.15 -0.18 0.19 -0.40 15 6 -0.04 0.00 0.03 -0.08 -0.01 0.12 -0.12 -0.09 -0.13 16 8 -0.08 0.02 0.04 0.32 -0.25 -0.27 -0.06 -0.06 0.14 17 8 0.03 0.00 0.08 -0.28 0.00 0.22 0.00 -0.07 0.00 18 6 -0.04 0.00 0.03 -0.08 0.01 0.12 0.12 -0.09 0.13 19 8 -0.08 -0.02 0.04 0.32 0.25 -0.27 0.06 -0.06 -0.14 20 1 -0.12 -0.01 -0.08 -0.25 0.02 0.15 0.18 0.19 0.40 10 11 12 A A A Frequencies -- 504.7461 570.6586 619.3667 Red. masses -- 2.0194 2.8704 4.8052 Frc consts -- 0.3031 0.5507 1.0861 IR Inten -- 0.1892 0.0003 11.7985 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.11 0.00 0.02 0.00 0.00 -0.01 0.00 2 6 -0.08 0.00 -0.03 -0.10 -0.02 -0.10 -0.04 -0.02 -0.04 3 6 0.02 0.00 0.06 0.15 0.00 0.18 0.04 -0.02 0.05 4 6 0.02 0.00 0.06 -0.15 0.00 -0.18 -0.04 -0.02 -0.05 5 6 -0.08 0.00 -0.03 0.10 -0.02 0.10 0.04 -0.02 0.04 6 1 -0.09 0.00 -0.04 0.09 -0.02 0.07 0.00 -0.02 0.00 7 1 0.08 0.01 0.12 -0.38 0.01 -0.42 -0.12 -0.02 -0.14 8 1 0.08 -0.01 0.12 0.38 0.01 0.42 0.12 -0.02 0.14 9 1 -0.09 0.00 -0.04 -0.09 -0.02 -0.07 0.00 -0.02 0.00 10 1 0.62 0.00 -0.22 0.00 0.30 0.00 0.00 0.12 0.00 11 1 0.34 0.00 0.53 0.00 -0.12 0.00 0.00 -0.08 0.00 12 6 -0.06 0.00 -0.07 0.02 -0.03 -0.03 -0.21 0.13 0.02 13 6 -0.06 0.00 -0.07 -0.02 -0.03 0.03 0.21 0.13 -0.02 14 1 -0.08 0.00 -0.09 -0.03 -0.12 0.10 0.42 0.34 -0.09 15 6 -0.03 0.00 -0.03 0.01 0.03 0.04 0.16 -0.11 -0.07 16 8 0.01 -0.01 0.00 0.03 0.00 -0.04 -0.15 0.06 0.10 17 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 18 6 -0.03 0.00 -0.03 -0.01 0.03 -0.04 -0.16 -0.11 0.07 19 8 0.01 0.01 0.00 -0.03 0.00 0.04 0.15 0.06 -0.10 20 1 -0.08 0.00 -0.09 0.03 -0.12 -0.10 -0.42 0.34 0.09 13 14 15 A A A Frequencies -- 640.5057 726.6462 752.0689 Red. masses -- 10.4798 8.1281 6.2453 Frc consts -- 2.5331 2.5286 2.0812 IR Inten -- 1.7982 24.5765 22.7566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 0.15 2 6 -0.02 0.02 -0.02 -0.03 -0.02 -0.01 0.00 -0.09 -0.01 3 6 -0.02 0.01 0.02 -0.02 -0.01 0.00 0.08 -0.02 -0.03 4 6 -0.02 -0.01 0.02 0.02 -0.01 0.00 0.08 0.02 -0.03 5 6 -0.02 -0.02 -0.02 0.03 -0.02 0.01 0.00 0.09 -0.01 6 1 -0.11 -0.01 -0.08 -0.07 -0.02 -0.10 -0.02 0.07 -0.11 7 1 -0.01 0.00 0.02 0.04 0.00 0.02 -0.08 -0.04 -0.14 8 1 -0.01 0.00 0.02 -0.04 0.00 -0.02 -0.08 0.04 -0.14 9 1 -0.11 0.01 -0.08 0.07 -0.02 0.10 -0.03 -0.07 -0.11 10 1 0.11 0.00 -0.10 0.00 0.13 0.00 -0.25 0.00 0.33 11 1 0.06 0.00 0.10 0.00 -0.06 0.00 -0.12 0.00 -0.18 12 6 0.03 -0.05 -0.03 0.14 0.36 -0.16 0.05 0.02 0.04 13 6 0.03 0.05 -0.03 -0.14 0.36 0.16 0.05 -0.02 0.04 14 1 -0.19 -0.24 0.12 -0.04 0.30 0.27 0.29 -0.04 0.18 15 6 0.04 0.38 0.07 -0.12 -0.04 0.26 -0.26 0.05 -0.30 16 8 0.10 0.39 -0.08 -0.09 -0.18 0.00 0.08 0.02 0.07 17 8 -0.23 0.00 0.11 0.00 -0.08 0.00 0.05 0.00 0.21 18 6 0.04 -0.38 0.07 0.12 -0.05 -0.26 -0.26 -0.05 -0.30 19 8 0.10 -0.39 -0.08 0.09 -0.18 0.00 0.08 -0.02 0.07 20 1 -0.19 0.24 0.12 0.04 0.30 -0.27 0.29 0.04 0.18 16 17 18 A A A Frequencies -- 781.2289 797.5342 812.5466 Red. masses -- 2.1195 5.5298 2.8092 Frc consts -- 0.7622 2.0723 1.0928 IR Inten -- 11.4434 2.9265 0.0522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.22 0.00 0.00 0.00 0.00 -0.10 0.00 2 6 0.00 -0.10 -0.03 0.05 -0.03 0.00 0.09 -0.10 -0.06 3 6 0.08 -0.01 -0.01 0.05 0.05 -0.03 0.15 0.14 -0.07 4 6 0.08 0.01 -0.01 -0.05 0.05 0.03 -0.15 0.14 0.08 5 6 0.00 0.10 -0.03 -0.05 -0.03 0.00 -0.09 -0.10 0.06 6 1 -0.12 0.06 -0.27 0.22 -0.05 0.12 0.46 -0.17 0.24 7 1 -0.20 -0.05 -0.24 0.02 0.00 0.15 -0.10 0.04 0.23 8 1 -0.20 0.05 -0.24 -0.03 0.00 -0.16 0.08 0.03 -0.25 9 1 -0.12 -0.06 -0.28 -0.22 -0.05 -0.13 -0.49 -0.16 -0.26 10 1 -0.29 0.00 0.42 0.00 -0.21 0.00 0.00 -0.18 0.00 11 1 -0.14 0.00 -0.12 0.00 0.21 0.00 0.00 0.16 0.00 12 6 -0.02 0.01 -0.04 0.09 -0.03 0.16 -0.03 0.02 -0.03 13 6 -0.02 -0.01 -0.04 -0.09 -0.03 -0.16 0.03 0.03 0.04 14 1 -0.27 0.03 -0.20 -0.30 -0.05 -0.26 0.00 0.07 -0.02 15 6 0.05 0.00 0.06 0.28 -0.02 0.26 -0.07 0.01 -0.04 16 8 -0.01 0.00 -0.01 -0.06 0.04 -0.07 0.01 -0.01 0.02 17 8 -0.02 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 18 6 0.05 0.00 0.06 -0.28 -0.02 -0.26 0.07 0.01 0.04 19 8 -0.01 0.00 -0.01 0.06 0.04 0.07 -0.01 -0.01 -0.02 20 1 -0.27 -0.03 -0.20 0.31 -0.05 0.26 0.02 0.07 0.03 19 20 21 A A A Frequencies -- 817.5802 860.8066 868.6194 Red. masses -- 1.3502 1.5415 1.3727 Frc consts -- 0.5318 0.6730 0.6102 IR Inten -- 50.2678 0.9465 22.6582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.06 0.00 0.08 0.00 0.06 0.00 -0.04 2 6 0.00 -0.07 0.02 -0.01 0.02 0.07 0.00 0.09 0.02 3 6 0.00 -0.02 -0.08 -0.03 -0.07 0.09 -0.01 -0.01 0.04 4 6 -0.01 0.03 -0.07 0.03 -0.07 -0.09 -0.01 0.01 0.04 5 6 0.00 0.07 0.02 0.01 0.02 -0.07 0.00 -0.09 0.01 6 1 0.37 0.06 0.28 0.43 0.05 0.44 0.09 -0.08 0.14 7 1 0.27 -0.10 0.33 0.20 -0.03 0.04 -0.08 0.13 -0.17 8 1 0.27 0.10 0.32 -0.19 -0.03 -0.03 -0.09 -0.13 -0.17 9 1 0.36 -0.06 0.27 -0.43 0.05 -0.44 0.08 0.08 0.13 10 1 0.01 0.00 0.01 0.00 -0.20 0.00 -0.11 0.00 0.09 11 1 -0.04 0.00 0.11 0.00 0.10 0.00 0.01 0.00 -0.17 12 6 0.00 0.02 -0.01 -0.02 0.02 -0.01 0.02 0.02 0.02 13 6 0.00 -0.02 -0.01 0.02 0.02 0.01 0.02 -0.02 0.02 14 1 -0.22 0.04 -0.16 -0.12 0.07 -0.10 -0.44 0.18 -0.39 15 6 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.01 -0.04 16 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.03 -0.01 -0.04 19 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 20 1 -0.22 -0.04 -0.16 0.12 0.08 0.11 -0.44 -0.18 -0.39 22 23 24 A A A Frequencies -- 907.9635 923.9317 960.4709 Red. masses -- 4.1529 1.9842 5.1456 Frc consts -- 2.0171 0.9980 2.7968 IR Inten -- 1.5905 10.5061 144.8267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.07 0.10 0.00 0.10 0.00 -0.01 0.00 2 6 0.00 -0.06 0.03 -0.01 0.10 -0.04 0.01 0.02 0.02 3 6 0.04 -0.01 0.02 -0.07 0.00 -0.02 0.01 0.00 0.00 4 6 0.04 0.01 0.02 -0.07 0.00 -0.02 -0.01 0.00 0.00 5 6 0.00 0.06 0.03 -0.01 -0.10 -0.04 -0.01 0.02 -0.02 6 1 0.12 0.08 0.24 0.02 -0.14 -0.18 0.10 0.01 0.05 7 1 -0.27 -0.02 -0.25 0.33 0.08 0.29 -0.04 -0.03 0.00 8 1 -0.27 0.02 -0.26 0.33 -0.08 0.29 0.04 -0.03 0.00 9 1 0.11 -0.08 0.24 0.02 0.14 -0.18 -0.10 0.01 -0.05 10 1 0.23 0.00 -0.29 -0.30 0.00 0.40 0.00 -0.20 0.00 11 1 0.05 0.00 0.24 -0.06 0.00 -0.33 0.00 0.04 0.00 12 6 0.20 0.03 -0.17 0.06 0.01 -0.07 -0.03 0.01 0.07 13 6 0.20 -0.03 -0.17 0.06 -0.01 -0.07 0.03 0.01 -0.07 14 1 0.12 -0.08 -0.19 0.14 -0.07 0.02 0.55 0.08 0.12 15 6 -0.01 -0.05 0.04 0.01 -0.02 0.02 0.03 -0.14 -0.01 16 8 -0.04 -0.06 0.02 -0.02 -0.02 0.01 0.00 -0.13 -0.01 17 8 -0.22 0.00 0.17 -0.07 0.00 0.06 0.00 0.45 0.00 18 6 -0.01 0.05 0.04 0.01 0.02 0.02 -0.03 -0.14 0.01 19 8 -0.04 0.06 0.02 -0.02 0.02 0.01 0.00 -0.13 0.01 20 1 0.12 0.08 -0.19 0.14 0.07 0.02 -0.54 0.08 -0.12 25 26 27 A A A Frequencies -- 971.3644 985.1706 995.8477 Red. masses -- 1.4236 1.8535 1.5746 Frc consts -- 0.7914 1.0599 0.9201 IR Inten -- 1.3410 2.8170 3.6052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.19 0.00 -0.10 0.00 0.12 0.00 2 6 0.00 0.05 0.01 -0.06 -0.10 0.03 0.02 -0.12 0.03 3 6 0.03 -0.01 0.02 0.00 0.02 0.01 -0.02 0.01 0.03 4 6 -0.03 -0.01 -0.02 0.00 -0.02 0.01 0.02 0.01 -0.03 5 6 0.00 0.05 -0.01 -0.06 0.10 0.03 -0.02 -0.12 -0.03 6 1 0.07 0.07 0.10 -0.24 0.23 0.38 0.05 -0.16 -0.12 7 1 0.07 -0.08 0.15 -0.03 -0.11 0.08 0.15 0.18 -0.07 8 1 -0.07 -0.08 -0.15 -0.02 0.10 0.08 -0.15 0.18 0.07 9 1 -0.07 0.06 -0.10 -0.24 -0.22 0.38 -0.06 -0.16 0.12 10 1 0.00 -0.30 0.00 -0.21 0.00 0.20 0.00 0.37 0.00 11 1 0.00 -0.18 0.00 0.04 0.00 -0.52 0.00 0.65 0.00 12 6 0.09 0.02 0.01 -0.01 0.01 -0.02 0.04 0.01 0.01 13 6 -0.09 0.02 -0.01 -0.01 -0.01 -0.02 -0.04 0.01 -0.01 14 1 0.36 -0.23 0.43 -0.02 -0.10 0.05 0.19 -0.10 0.20 15 6 0.04 0.00 -0.03 0.01 0.00 0.01 0.02 -0.01 -0.02 16 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 -0.04 0.00 0.03 0.01 0.00 0.01 -0.02 -0.01 0.02 19 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.35 -0.23 -0.43 -0.01 0.10 0.06 -0.19 -0.10 -0.20 28 29 30 A A A Frequencies -- 1001.9545 1007.2086 1074.7590 Red. masses -- 1.2796 1.3284 1.2639 Frc consts -- 0.7569 0.7940 0.8602 IR Inten -- 2.1565 7.6768 6.0541 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.00 0.00 0.04 0.00 0.00 2 6 -0.04 0.03 -0.05 -0.02 0.00 -0.02 -0.02 -0.03 -0.04 3 6 0.02 -0.03 0.04 0.08 0.01 0.08 -0.02 0.00 0.04 4 6 0.02 0.03 0.03 -0.08 0.00 -0.08 -0.02 0.00 0.04 5 6 -0.04 -0.03 -0.05 0.02 0.00 0.02 -0.02 0.03 -0.04 6 1 0.44 -0.06 0.23 -0.17 -0.01 -0.19 0.28 -0.01 0.02 7 1 -0.09 0.17 -0.21 0.41 -0.07 0.48 -0.14 -0.10 0.01 8 1 -0.10 -0.17 -0.23 -0.41 -0.06 -0.47 -0.14 0.10 0.01 9 1 0.44 0.05 0.24 0.16 -0.01 0.18 0.28 0.01 0.02 10 1 -0.09 0.00 0.10 0.00 0.19 0.00 -0.04 0.00 0.05 11 1 -0.03 0.00 -0.06 0.00 -0.06 0.00 0.00 0.00 -0.10 12 6 -0.04 0.03 -0.02 -0.02 -0.01 0.00 -0.03 -0.06 0.01 13 6 -0.04 -0.03 -0.02 0.02 -0.01 0.00 -0.03 0.06 0.01 14 1 0.06 -0.28 0.24 -0.05 0.04 -0.08 0.35 0.48 -0.15 15 6 0.00 0.01 0.02 -0.01 0.00 0.00 0.02 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 17 8 0.02 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 0.02 18 6 0.00 -0.01 0.02 0.01 0.00 0.00 0.02 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 20 1 0.06 0.28 0.24 0.04 0.03 0.07 0.35 -0.48 -0.15 31 32 33 A A A Frequencies -- 1093.3431 1098.0751 1107.9078 Red. masses -- 1.2038 2.3066 1.1639 Frc consts -- 0.8478 1.6386 0.8417 IR Inten -- 1.3441 51.4568 6.4186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.03 2 6 -0.01 0.04 0.06 0.01 0.01 0.02 -0.02 0.00 0.02 3 6 0.01 -0.03 -0.03 0.00 -0.01 0.00 0.03 -0.05 -0.04 4 6 -0.01 -0.03 0.03 0.00 -0.01 0.01 0.03 0.05 -0.04 5 6 0.01 0.04 -0.06 -0.01 0.01 -0.02 -0.02 0.00 0.02 6 1 0.38 -0.07 -0.27 0.10 -0.01 0.00 -0.21 0.08 0.19 7 1 -0.19 -0.28 0.12 -0.03 -0.05 0.00 0.30 0.47 -0.19 8 1 0.19 -0.28 -0.12 0.03 -0.05 0.00 0.30 -0.47 -0.19 9 1 -0.38 -0.07 0.27 -0.10 -0.01 0.00 -0.21 -0.08 0.19 10 1 0.00 0.51 0.00 0.00 0.24 0.00 0.00 0.00 0.02 11 1 0.00 -0.09 0.00 0.00 -0.09 0.00 -0.02 0.00 0.05 12 6 0.01 0.01 -0.01 -0.06 -0.06 0.11 -0.02 -0.02 0.00 13 6 -0.01 0.01 0.01 0.06 -0.06 -0.11 -0.02 0.02 0.00 14 1 -0.08 -0.04 0.02 0.59 0.20 -0.07 0.16 0.18 -0.04 15 6 0.02 -0.01 -0.02 -0.11 0.09 0.12 0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 17 8 0.00 0.01 0.00 0.00 -0.07 0.00 -0.02 0.00 0.01 18 6 -0.02 -0.01 0.02 0.11 0.09 -0.12 0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 20 1 0.08 -0.04 -0.02 -0.59 0.20 0.08 0.16 -0.18 -0.04 34 35 36 A A A Frequencies -- 1128.6105 1141.6333 1293.5356 Red. masses -- 1.1901 2.5267 1.5094 Frc consts -- 0.8932 1.9402 1.4881 IR Inten -- 0.6875 2.8196 2.5084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 -0.05 0.00 0.08 0.00 -0.19 0.00 2 6 0.07 -0.01 0.02 -0.06 0.14 0.00 -0.02 0.04 0.01 3 6 -0.01 0.01 0.00 0.12 0.14 -0.08 -0.03 0.02 0.03 4 6 0.01 0.01 0.00 0.12 -0.14 -0.08 0.03 0.02 -0.03 5 6 -0.07 -0.01 -0.02 -0.07 -0.14 0.00 0.02 0.04 -0.01 6 1 -0.08 0.07 0.32 -0.20 -0.04 0.43 -0.16 0.14 0.24 7 1 0.12 0.18 -0.06 -0.05 -0.39 -0.04 -0.11 -0.23 0.07 8 1 -0.12 0.18 0.06 -0.05 0.39 -0.04 0.11 -0.23 -0.07 9 1 0.08 0.07 -0.32 -0.20 0.04 0.44 0.16 0.14 -0.24 10 1 0.00 0.67 0.00 -0.07 0.00 0.10 0.00 0.25 0.00 11 1 0.00 -0.45 0.00 -0.04 0.00 0.15 0.00 0.74 0.00 12 6 0.01 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 13 6 -0.01 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 14 1 -0.03 -0.05 0.04 0.13 0.08 0.01 -0.01 0.01 -0.01 15 6 0.02 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.01 0.01 0.01 0.00 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 0.03 -0.05 -0.04 0.13 -0.08 0.01 0.01 0.01 0.01 37 38 39 A A A Frequencies -- 1302.3044 1328.3506 1336.9574 Red. masses -- 8.6611 1.8826 1.8474 Frc consts -- 8.6547 1.9572 1.9456 IR Inten -- 311.1906 2.3040 0.5518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.13 0.00 0.00 0.01 0.00 2 6 0.02 -0.01 -0.02 -0.07 -0.10 0.10 0.00 -0.01 0.02 3 6 -0.02 0.01 0.00 0.01 0.07 -0.01 0.01 0.01 0.00 4 6 -0.02 -0.01 0.00 -0.01 0.07 0.01 -0.01 0.01 0.00 5 6 0.02 0.01 -0.02 0.07 -0.10 -0.10 0.00 -0.01 -0.02 6 1 -0.06 0.06 0.08 -0.30 0.05 0.28 -0.03 0.01 0.04 7 1 0.04 0.05 0.00 -0.28 -0.37 0.20 -0.01 -0.02 0.02 8 1 0.04 -0.05 0.00 0.27 -0.37 -0.20 0.01 -0.02 -0.02 9 1 -0.06 -0.06 0.09 0.29 0.05 -0.28 0.03 0.01 -0.04 10 1 -0.11 0.00 0.08 0.00 -0.03 0.00 0.00 0.02 0.00 11 1 0.03 -0.01 0.12 0.00 -0.25 0.00 0.00 -0.05 0.00 12 6 0.14 -0.06 -0.10 -0.01 0.01 0.01 0.12 -0.07 -0.12 13 6 0.14 0.06 -0.10 0.01 0.01 -0.01 -0.12 -0.07 0.12 14 1 0.21 0.22 -0.21 -0.01 -0.07 0.04 0.27 0.58 -0.23 15 6 -0.35 0.19 0.29 0.00 0.00 0.00 0.04 -0.02 -0.02 16 8 0.04 -0.08 -0.03 0.00 -0.01 0.00 0.01 0.03 -0.01 17 8 0.23 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.35 -0.19 0.29 0.00 0.00 0.00 -0.04 -0.02 0.02 19 8 0.04 0.08 -0.03 0.00 -0.01 0.00 -0.01 0.03 0.01 20 1 0.21 -0.22 -0.21 0.01 -0.07 -0.04 -0.27 0.58 0.23 40 41 42 A A A Frequencies -- 1397.2660 1471.1546 1479.9385 Red. masses -- 3.4654 1.7997 1.4654 Frc consts -- 3.9863 2.2949 1.8910 IR Inten -- 14.8490 10.5386 7.0397 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.11 0.00 0.00 -0.03 0.03 0.00 -0.09 2 6 -0.13 0.03 0.19 0.07 0.03 -0.06 -0.04 -0.03 0.02 3 6 0.10 -0.12 -0.08 -0.02 -0.13 0.02 0.01 0.05 -0.01 4 6 0.10 0.12 -0.08 -0.02 0.13 0.02 0.01 -0.05 -0.01 5 6 -0.13 -0.03 0.19 0.07 -0.03 -0.06 -0.04 0.03 0.02 6 1 0.18 -0.26 -0.44 -0.22 0.09 0.19 0.11 -0.03 -0.10 7 1 -0.03 -0.14 0.03 -0.18 -0.13 0.15 0.09 0.07 -0.07 8 1 -0.03 0.14 0.03 -0.18 0.13 0.15 0.09 -0.07 -0.07 9 1 0.18 0.25 -0.44 -0.22 -0.09 0.19 0.11 0.03 -0.10 10 1 -0.12 0.00 0.04 -0.39 0.00 0.29 -0.50 0.00 0.35 11 1 0.10 0.00 -0.04 0.19 0.00 0.54 0.28 0.00 0.62 12 6 -0.04 0.12 -0.02 -0.02 0.09 0.00 0.02 -0.10 0.00 13 6 -0.04 -0.12 -0.02 -0.02 -0.09 0.00 0.02 0.10 0.00 14 1 0.21 0.09 -0.10 0.11 0.04 -0.06 -0.11 -0.04 0.07 15 6 -0.01 0.02 0.03 0.01 0.00 0.00 0.01 -0.01 -0.02 16 8 0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 17 8 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.02 0.03 0.01 0.00 0.00 0.01 0.01 -0.02 19 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 20 1 0.21 -0.09 -0.10 0.11 -0.04 -0.06 -0.11 0.05 0.07 43 44 45 A A A Frequencies -- 1518.8674 1532.6945 1891.8062 Red. masses -- 4.4712 3.6506 12.8019 Frc consts -- 6.0774 5.0528 26.9947 IR Inten -- 7.9803 15.0358 752.4423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 2 6 0.03 -0.07 -0.01 0.16 -0.04 -0.14 0.01 0.00 0.00 3 6 -0.06 0.25 0.04 -0.20 0.10 0.16 0.00 0.00 0.00 4 6 -0.06 -0.25 0.04 0.19 0.10 -0.16 0.00 0.00 0.00 5 6 0.03 0.07 -0.01 -0.16 -0.04 0.14 -0.01 0.00 0.00 6 1 0.14 0.04 -0.14 0.11 -0.19 -0.13 0.04 -0.01 0.01 7 1 0.23 0.23 -0.18 -0.12 -0.50 0.08 0.00 0.00 0.00 8 1 0.23 -0.23 -0.18 0.12 -0.50 -0.08 0.00 0.00 0.00 9 1 0.14 -0.04 -0.14 -0.11 -0.19 0.13 -0.04 -0.01 -0.01 10 1 -0.14 0.00 0.07 0.00 -0.06 0.00 0.00 0.02 0.00 11 1 0.10 0.00 0.27 0.00 -0.29 0.00 0.00 0.02 0.00 12 6 -0.03 0.28 0.02 0.01 0.00 0.00 0.03 -0.05 -0.03 13 6 -0.03 -0.28 0.02 -0.01 0.00 0.00 -0.03 -0.05 0.03 14 1 0.23 0.09 -0.22 0.02 0.01 0.01 0.05 0.10 -0.04 15 6 0.00 0.00 0.02 0.00 0.00 0.00 0.24 0.50 -0.16 16 8 0.02 0.02 -0.01 0.00 0.00 0.00 -0.13 -0.35 0.09 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.24 0.50 0.16 19 8 0.02 -0.02 -0.01 0.00 0.00 0.00 0.13 -0.35 -0.09 20 1 0.23 -0.09 -0.22 -0.02 0.01 -0.01 -0.05 0.10 0.04 46 47 48 A A A Frequencies -- 1955.4580 3038.9472 3162.2630 Red. masses -- 12.6182 1.0716 1.0910 Frc consts -- 28.4278 5.8310 6.4282 IR Inten -- 287.2035 1.4954 1.2852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.07 -0.08 0.00 0.02 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.04 0.01 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.04 0.01 10 1 0.01 0.00 -0.01 0.61 0.00 0.77 0.08 0.00 0.13 11 1 -0.01 0.00 -0.03 -0.16 0.00 0.04 0.93 0.00 -0.33 12 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.21 0.53 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.12 -0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.21 -0.53 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.12 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.06 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3227.9847 3232.9597 3245.0019 Red. masses -- 1.0887 1.0937 1.0962 Frc consts -- 6.6836 6.7352 6.8007 IR Inten -- 0.2259 0.0800 0.6731 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 0.01 -0.05 -0.01 -0.01 0.06 0.01 0.01 -0.03 -0.01 3 6 0.02 0.02 -0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.03 4 6 -0.02 0.02 0.02 -0.01 0.01 0.01 0.03 -0.03 -0.03 5 6 -0.01 -0.05 0.01 -0.01 -0.06 0.01 -0.01 -0.03 0.01 6 1 0.10 0.55 -0.13 0.12 0.64 -0.15 0.07 0.37 -0.09 7 1 0.22 -0.22 -0.22 0.14 -0.14 -0.14 -0.34 0.34 0.34 8 1 -0.23 -0.23 0.22 0.13 0.14 -0.13 0.34 0.34 -0.34 9 1 -0.11 0.57 0.13 0.12 -0.63 -0.15 -0.07 0.37 0.09 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.05 0.00 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 52 53 54 A A A Frequencies -- 3258.6261 3262.5833 3276.3985 Red. masses -- 1.1046 1.0907 1.1015 Frc consts -- 6.9107 6.8401 6.9668 IR Inten -- 1.3739 0.0087 2.1539 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 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.38 0.39 0.38 0.01 -0.01 -0.01 0.02 -0.02 -0.02 8 1 -0.38 -0.39 0.38 -0.01 -0.01 0.01 0.02 0.02 -0.02 9 1 0.04 -0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 13 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 14 1 -0.01 0.02 0.02 -0.25 0.42 0.50 -0.25 0.43 0.50 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 0.02 0.25 0.43 -0.50 -0.25 -0.43 0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 164.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1188.019981801.669542473.78159 X 0.99999 0.00001 -0.00336 Y -0.00001 1.00000 0.00001 Z 0.00336 -0.00001 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07291 0.04807 0.03501 Rotational constants (GHZ): 1.51912 1.00170 0.72955 1 imaginary frequencies ignored. Zero-point vibrational energy 402438.8 (Joules/Mol) 96.18518 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.42 176.03 203.70 298.32 310.82 (Kelvin) 391.72 607.40 647.41 726.22 821.05 891.13 921.54 1045.48 1082.06 1124.01 1147.47 1169.07 1176.31 1238.51 1249.75 1306.36 1329.33 1381.90 1397.58 1417.44 1432.80 1441.59 1449.15 1546.34 1573.07 1579.88 1594.03 1623.82 1642.55 1861.11 1873.72 1911.20 1923.58 2010.35 2116.66 2129.30 2185.31 2205.20 2721.88 2813.46 4372.36 4549.79 4644.34 4651.50 4668.83 4688.43 4694.12 4714.00 Zero-point correction= 0.153281 (Hartree/Particle) Thermal correction to Energy= 0.162185 Thermal correction to Enthalpy= 0.163130 Thermal correction to Gibbs Free Energy= 0.118873 Sum of electronic and zero-point Energies= -573.207202 Sum of electronic and thermal Energies= -573.198297 Sum of electronic and thermal Enthalpies= -573.197353 Sum of electronic and thermal Free Energies= -573.241610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.773 35.348 93.147 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.194 Rotational 0.889 2.981 30.050 Vibrational 99.995 29.386 21.903 Vibration 1 0.601 1.958 3.723 Vibration 2 0.610 1.930 3.063 Vibration 3 0.615 1.912 2.782 Vibration 4 0.641 1.829 2.067 Vibration 5 0.645 1.817 1.992 Vibration 6 0.675 1.724 1.582 Vibration 7 0.784 1.422 0.885 Vibration 8 0.809 1.361 0.796 Vibration 9 0.860 1.239 0.646 Vibration 10 0.927 1.095 0.503 Vibration 11 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.210115D-54 -54.677543 -125.899695 Total V=0 0.670809D+16 15.826599 36.442091 Vib (Bot) 0.308867D-68 -68.510228 -157.750630 Vib (Bot) 1 0.235982D+01 0.372878 0.858583 Vib (Bot) 2 0.166943D+01 0.222569 0.512484 Vib (Bot) 3 0.143556D+01 0.157023 0.361558 Vib (Bot) 4 0.958916D+00 -0.018219 -0.041952 Vib (Bot) 5 0.917154D+00 -0.037558 -0.086480 Vib (Bot) 6 0.709028D+00 -0.149337 -0.343860 Vib (Bot) 7 0.415236D+00 -0.381705 -0.878907 Vib (Bot) 8 0.381112D+00 -0.418948 -0.964663 Vib (Bot) 9 0.324241D+00 -0.489132 -1.126267 Vib (Bot) 10 0.269522D+00 -0.569405 -1.311104 Vib (Bot) 11 0.236271D+00 -0.626589 -1.442775 Vib (V=0) 0.986083D+02 1.993913 4.591155 Vib (V=0) 1 0.291220D+01 0.464222 1.068910 Vib (V=0) 2 0.224270D+01 0.350771 0.807681 Vib (V=0) 3 0.202015D+01 0.305383 0.703170 Vib (V=0) 4 0.158144D+01 0.199054 0.458338 Vib (V=0) 5 0.154459D+01 0.188814 0.434759 Vib (V=0) 6 0.136759D+01 0.135957 0.313054 Vib (V=0) 7 0.114994D+01 0.060675 0.139709 Vib (V=0) 8 0.112869D+01 0.052573 0.121054 Vib (V=0) 9 0.109593D+01 0.039783 0.091603 Vib (V=0) 10 0.106802D+01 0.028578 0.065803 Vib (V=0) 11 0.105301D+01 0.022434 0.051656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825865D+08 7.916909 18.229357 Rotational 0.823714D+06 5.915777 13.621579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016004 0.000019854 -0.000033202 2 6 -0.000021391 0.000001762 -0.000019894 3 6 0.000011821 -0.000020289 -0.000008567 4 6 -0.000030279 -0.000027117 -0.000005720 5 6 0.000016138 -0.000045124 -0.000002860 6 1 -0.000017068 0.000018308 0.000001918 7 1 -0.000006154 -0.000042374 -0.000021042 8 1 -0.000005321 -0.000039051 -0.000020073 9 1 -0.000019702 0.000022436 -0.000010182 10 1 -0.000031341 0.000007811 -0.000023920 11 1 -0.000006512 0.000005937 0.000002330 12 6 0.000001960 -0.000004479 0.000032023 13 6 -0.000024776 0.000023374 -0.000032401 14 1 0.000011914 0.000002504 0.000005899 15 6 0.000099219 -0.000021514 0.000033516 16 8 0.000011650 0.000026619 -0.000006707 17 8 -0.000031755 0.000080756 0.000071728 18 6 0.000026363 0.000015396 -0.000007128 19 8 -0.000003601 -0.000001646 0.000036401 20 1 0.000034837 -0.000023160 0.000007881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099219 RMS 0.000028093 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050183 RMS 0.000009802 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 --- -0.02383 0.00424 0.00648 0.01051 0.01187 Eigenvalues --- 0.01208 0.01362 0.01464 0.01605 0.01999 Eigenvalues --- 0.02365 0.02569 0.02803 0.03478 0.03927 Eigenvalues --- 0.04143 0.04230 0.04444 0.04616 0.04679 Eigenvalues --- 0.05061 0.05185 0.06494 0.06612 0.07243 Eigenvalues --- 0.09190 0.10379 0.10776 0.11956 0.14634 Eigenvalues --- 0.14708 0.16271 0.18945 0.22299 0.24919 Eigenvalues --- 0.26199 0.27072 0.27715 0.31525 0.32939 Eigenvalues --- 0.34443 0.35188 0.35478 0.35551 0.36780 Eigenvalues --- 0.36823 0.37071 0.37428 0.37551 0.37596 Eigenvalues --- 0.43693 0.46095 0.95967 0.97248 Eigenvectors required to have negative eigenvalues: R7 R13 D10 D1 D61 1 -0.57021 -0.57014 0.14773 -0.14772 0.14749 D57 D72 D67 D13 D4 1 -0.14730 0.11974 -0.11965 0.10880 -0.10880 Angle between quadratic step and forces= 54.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078112 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83253 0.00001 0.00000 0.00008 0.00008 2.83261 R2 2.83264 0.00000 0.00000 -0.00005 -0.00005 2.83260 R3 2.07364 0.00000 0.00000 0.00001 0.00001 2.07366 R4 2.05026 -0.00002 0.00000 -0.00002 -0.00002 2.05023 R5 2.63260 0.00001 0.00000 0.00009 0.00009 2.63269 R6 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R7 4.18942 -0.00001 0.00000 -0.00148 -0.00148 4.18794 R8 2.63571 -0.00002 0.00000 -0.00003 -0.00003 2.63569 R9 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R10 2.63277 -0.00001 0.00000 -0.00008 -0.00008 2.63269 R11 2.04067 0.00000 0.00000 -0.00001 -0.00001 2.04066 R12 2.04185 -0.00001 0.00000 -0.00003 -0.00003 2.04182 R13 4.18671 0.00002 0.00000 0.00133 0.00133 4.18804 R14 2.61617 0.00002 0.00000 0.00003 0.00003 2.61620 R15 2.79594 -0.00001 0.00000 0.00009 0.00009 2.79603 R16 2.03167 0.00000 0.00000 -0.00001 -0.00001 2.03167 R17 2.03167 0.00000 0.00000 0.00000 0.00000 2.03167 R18 2.79625 -0.00004 0.00000 -0.00024 -0.00024 2.79601 R19 2.24566 0.00002 0.00000 0.00001 0.00001 2.24568 R20 2.61907 0.00005 0.00000 0.00031 0.00031 2.61938 R21 2.61959 -0.00001 0.00000 -0.00022 -0.00022 2.61937 R22 2.24562 0.00003 0.00000 0.00005 0.00005 2.24568 A1 1.75014 -0.00001 0.00000 -0.00004 -0.00004 1.75010 A2 1.86620 0.00001 0.00000 -0.00005 -0.00005 1.86615 A3 2.04686 0.00000 0.00000 -0.00001 -0.00001 2.04685 A4 1.86611 0.00000 0.00000 0.00005 0.00005 1.86616 A5 2.04675 0.00001 0.00000 0.00011 0.00011 2.04686 A6 1.87364 -0.00001 0.00000 -0.00006 -0.00006 1.87358 A7 1.86382 0.00000 0.00000 -0.00006 -0.00006 1.86376 A8 2.15775 0.00000 0.00000 -0.00001 -0.00001 2.15775 A9 1.59047 0.00001 0.00000 0.00053 0.00053 1.59100 A10 2.18582 0.00000 0.00000 0.00005 0.00005 2.18587 A11 1.67615 0.00000 0.00000 0.00006 0.00006 1.67620 A12 1.78766 -0.00001 0.00000 -0.00046 -0.00046 1.78721 A13 1.90215 0.00000 0.00000 -0.00004 -0.00004 1.90212 A14 2.18428 0.00000 0.00000 0.00002 0.00002 2.18430 A15 2.18909 0.00000 0.00000 0.00000 0.00000 2.18909 A16 1.90209 0.00001 0.00000 0.00002 0.00002 1.90212 A17 2.18908 0.00000 0.00000 0.00000 0.00000 2.18908 A18 2.18432 0.00000 0.00000 -0.00001 -0.00001 2.18431 A19 1.86372 0.00000 0.00000 0.00004 0.00004 1.86377 A20 2.15767 0.00000 0.00000 0.00010 0.00010 2.15776 A21 1.59151 0.00000 0.00000 -0.00053 -0.00053 1.59098 A22 2.18574 0.00000 0.00000 0.00013 0.00013 2.18587 A23 1.67597 0.00000 0.00000 0.00021 0.00021 1.67618 A24 1.78753 -0.00001 0.00000 -0.00033 -0.00033 1.78721 A25 1.77881 0.00000 0.00000 0.00031 0.00031 1.77912 A26 1.70712 0.00000 0.00000 -0.00049 -0.00049 1.70663 A27 1.65413 0.00000 0.00000 0.00012 0.00012 1.65425 A28 1.87116 0.00000 0.00000 0.00001 0.00001 1.87118 A29 2.22912 0.00000 0.00000 -0.00010 -0.00010 2.22902 A30 2.07933 0.00000 0.00000 0.00008 0.00008 2.07941 A31 1.77943 -0.00001 0.00000 -0.00032 -0.00032 1.77910 A32 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YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 9 hours 25 minutes 42.1 seconds. File lengths (MBytes): RWF= 320 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Sat May 28 16:33:44 2016.